# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1827762'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H24 Cd3 N18 O16'
_chemical_formula_sum            'C32 H24 Cd3 N18 O16'
_chemical_formula_weight         1253.89
_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'
Cd Cd -0.8075 1.2024 '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                   7.8946(14)
_cell_length_b                   11.285(2)
_cell_length_c                   12.653(2)
_cell_angle_alpha                71.043(3)
_cell_angle_beta                 82.806(3)
_cell_angle_gamma                79.020(3)
_cell_volume                     1044.2(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4931
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.468
_cell_measurement_theta_min      2.635
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1195 before and 0.0415 after correction.
The Ratio of minimum to maximum transmission is 0.7073.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6395
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.472
_diffrn_reflns_theta_min         1.933
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                4365
_reflns_number_total             4776
_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 V8.18C (?, 2016)'
_computing_data_collection       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 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         2.425
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4776
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.069
_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)+(0.0822P)²+2.1296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1380
_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. Rigid body (RIGU) restrains
 Cd2, O5, O5A, O6, O6A, O7, O7A, N9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(Cd2A)=Sof(O5A)=Sof(O6A)=Sof(O7A)=1-FVAR(1)
 Sof(Cd2)=Sof(O5)=Sof(O6)=Sof(O7)=FVAR(1)
4.a Rotating group:
 O8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C9(H9), C11(H11), C15(H15), C16(H16), C20(H20),
 C21(H21), C22(H22)
;
_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
Cd1 Cd 0.5000 0.5000 1.0000 0.03720(16) Uani 1 2 d S T P . .
Cd2 Cd 0.2933(6) 1.0877(4) 1.3407(4) 0.0178(8) Uani 0.328(19) 1 d . U . A 1
Cd2A Cd 0.2899(3) 1.0969(3) 1.3326(3) 0.0347(6) Uani 0.672(19) 1 d . . . A 2
O1 O -0.4168(4) 1.0795(4) 1.3349(3) 0.0449(9) Uani 1 1 d . . . . .
O2 O -0.4735(4) 0.9921(5) 1.2147(4) 0.0601(12) Uani 1 1 d . . . . .
O3 O 0.2784(5) 0.2282(4) 0.4342(3) 0.0442(8) Uani 1 1 d . . . . .
O4 O 0.0244(5) 0.1686(4) 0.4578(3) 0.0468(9) Uani 1 1 d . . . . .
O5 O 0.370(2) 1.324(2) 1.1357(17) 0.067(5) Uani 0.328(19) 1 d . U . A 1
O5A O 0.3696(10) 1.2599(12) 1.1679(8) 0.071(3) Uani 0.672(19) 1 d . U . A 2
O6 O 0.145(3) 1.4398(15) 1.0641(13) 0.053(4) Uani 0.328(19) 1 d . U . A 1
O6A O 0.2310(15) 1.4325(8) 1.0693(7) 0.060(2) Uani 0.672(19) 1 d . U . A 2
O7 O 0.156(3) 1.276(3) 1.202(2) 0.108(11) Uani 0.328(19) 1 d . U . A 1
O7A O 0.0962(11) 1.2992(8) 1.2084(5) 0.0441(18) Uani 0.672(19) 1 d . U . A 2
O8 O 0.3015(5) 0.8978(4) 1.4713(3) 0.0465(8) Uani 1 1 d . . . . .
H8A H 0.3662 0.8910 1.5272 0.070 Uiso 1 1 d GR . . A .
H8B H 0.2066 0.8587 1.4977 0.070 Uiso 1 1 d GR . . . .
N1 N 0.1080(4) 1.0155(3) 1.2555(3) 0.0253(6) Uani 1 1 d . . . . .
N2 N 0.1318(4) 0.8131(3) 1.0791(3) 0.0263(7) Uani 1 1 d . . . . .
N3 N 0.0337(5) 0.7883(4) 1.0106(3) 0.0371(9) Uani 1 1 d . . . . .
N4 N 0.3020(5) 0.6767(4) 1.0104(3) 0.0362(8) Uani 1 1 d . . . . .
N5 N 0.3927(5) 0.5112(4) 0.8311(4) 0.0395(9) Uani 1 1 d . . . . .
N6 N 0.3610(8) 0.5436(5) 0.6500(4) 0.0578(13) Uani 1 1 d . . . . .
N7 N 0.2512(6) 0.4661(4) 0.7169(3) 0.0362(8) Uani 1 1 d . . . . .
N8 N -0.1582(5) 0.3901(4) 0.6692(4) 0.0406(9) Uani 1 1 d . . . . .
N9 N 0.2311(5) 1.3358(3) 1.1398(3) 0.0295(7) Uani 1 1 d . U . . .
C2 C -0.0628(5) 1.0405(4) 1.2769(3) 0.0263(7) Uani 1 1 d . . . . .
H2 H -0.1051 1.0910 1.3226 0.032 Uiso 1 1 calc R . . . .
C3 C -0.1789(5) 0.9941(4) 1.2337(3) 0.0247(7) Uani 1 1 d . . . . .
C4 C -0.1174(5) 0.9189(4) 1.1659(3) 0.0260(7) Uani 1 1 d . . . . .
H4 H -0.1927 0.8869 1.1351 0.031 Uiso 1 1 calc R . . . .
C5 C 0.0593(5) 0.8926(4) 1.1451(3) 0.0238(7) Uani 1 1 d . . . . .
C6 C 0.1698(5) 0.9422(4) 1.1916(3) 0.0270(8) Uani 1 1 d . . . . .
H6 H 0.2887 0.9235 1.1774 0.032 Uiso 1 1 calc R . . . .
C9 C 0.1434(6) 0.7064(4) 0.9708(4) 0.0389(10) Uani 1 1 d . . . . .
H9 H 0.1136 0.6719 0.9195 0.047 Uiso 1 1 calc R . . . .
C11 C 0.2892(6) 0.7439(5) 1.0795(4) 0.0369(10) Uani 1 1 d . . . . .
H11 H 0.3770 0.7433 1.1224 0.044 Uiso 1 1 calc R . . . .
C12 C -0.3708(5) 1.0236(5) 1.2630(4) 0.0334(9) Uani 1 1 d . . . . .
C15 C 0.2696(7) 0.4502(5) 0.8230(4) 0.0423(11) Uani 1 1 d . . . . .
H15 H 0.2056 0.4029 0.8833 0.051 Uiso 1 1 calc R . . . .
C16 C 0.4436(8) 0.5667(6) 0.7227(5) 0.0535(14) Uani 1 1 d . . . . .
H16 H 0.5301 0.6171 0.7017 0.064 Uiso 1 1 calc R . . . .
C17 C 0.1328(6) 0.4191(4) 0.6704(3) 0.0315(8) Uani 1 1 d . . . . .
C18 C 0.1247(6) 0.2303(4) 0.4755(3) 0.0313(8) Uani 1 1 d . . . . .
C19 C 0.0686(5) 0.3082(4) 0.5550(3) 0.0272(8) Uani 1 1 d . . . . .
C20 C -0.1032(6) 0.3277(4) 0.5948(3) 0.0332(9) Uani 1 1 d . . . . .
H20 H -0.1837 0.2957 0.5685 0.040 Uiso 1 1 calc R . . . .
C21 C -0.0406(6) 0.4344(4) 0.7065(4) 0.0367(9) Uani 1 1 d . . . . .
H21 H -0.0764 0.4774 0.7589 0.044 Uiso 1 1 calc R . . . .
C22 C 0.1888(6) 0.3560(4) 0.5931(3) 0.0325(9) Uani 1 1 d . . . . .
H22 H 0.3044 0.3459 0.5670 0.039 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
Cd1 O5 2.46(2) 1_545 ?
Cd1 O5 2.46(2) 2_677 ?
Cd1 O6A 2.361(11) 2_677 ?
Cd1 O6A 2.361(11) 1_545 ?
Cd1 N4 2.317(4) 2_667 ?
Cd1 N4 2.317(4) . ?
Cd1 N5 2.353(4) . ?
Cd1 N5 2.353(4) 2_667 ?
Cd2 O1 2.266(6) 1_655 ?
Cd2 O2 2.593(6) 1_655 ?
Cd2 O3 2.245(6) 1_566 ?
Cd2 O4 2.624(6) 1_566 ?
Cd2 O7 2.44(2) . ?
Cd2 O8 2.236(5) . ?
Cd2 N1 2.320(6) . ?
Cd2 C12 2.757(6) 1_655 ?
Cd2A O1 2.289(4) 1_655 ?
Cd2A O2 2.593(5) 1_655 ?
Cd2A O3 2.239(4) 1_566 ?
Cd2A O4 2.629(4) 1_566 ?
Cd2A O5A 2.397(13) . ?
Cd2A O7A 2.639(9) . ?
Cd2A O8 2.353(5) . ?
Cd2A N1 2.300(4) . ?
O1 Cd2 2.266(6) 1_455 ?
O1 Cd2A 2.289(4) 1_455 ?
O1 C12 1.250(6) . ?
O2 Cd2 2.593(6) 1_455 ?
O2 Cd2A 2.593(4) 1_455 ?
O2 C12 1.238(5) . ?
O3 Cd2 2.245(6) 1_544 ?
O3 Cd2A 2.239(4) 1_544 ?
O3 C18 1.259(6) . ?
O4 Cd2 2.624(6) 1_544 ?
O4 Cd2A 2.629(4) 1_544 ?
O4 C18 1.232(5) . ?
O5 Cd1 2.46(2) 1_565 ?
O5 N9 1.072(17) . ?
O5A N9 1.264(9) . ?
O6 N9 1.373(17) . ?
O6A Cd1 2.361(11) 1_565 ?
O6A N9 1.164(8) . ?
O7 N9 1.06(2) . ?
O7A N9 1.327(8) . ?
O8 H8A 0.8986 . ?
O8 H8B 0.9139 . ?
N1 C2 1.336(5) . ?
N1 C6 1.327(5) . ?
N2 N3 1.355(4) . ?
N2 C5 1.415(5) . ?
N2 C11 1.336(5) . ?
N3 C9 1.322(6) . ?
N4 C9 1.349(6) . ?
N4 C11 1.315(5) . ?
N5 C15 1.325(6) . ?
N5 C16 1.355(7) . ?
N6 N7 1.363(6) . ?
N6 C16 1.308(7) . ?
N7 C15 1.317(6) . ?
N7 C17 1.425(5) . ?
N8 C20 1.335(6) . ?
N8 C21 1.332(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(5) . ?
C3 C4 1.380(5) . ?
C3 C12 1.513(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(5) . ?
C5 C6 1.396(5) . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C12 Cd2 2.757(6) 1_455 ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C21 1.384(7) . ?
C17 C22 1.373(6) . ?
C18 C19 1.515(5) . ?
C19 C20 1.389(6) . ?
C19 C22 1.379(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cd1 O5 180.0(8) 2_677 1_545 ?
O6A Cd1 O6A 180.0 2_677 1_545 ?
N4 Cd1 O5 77.4(5) 2_667 1_545 ?
N4 Cd1 O5 102.6(5) 2_667 2_677 ?
N4 Cd1 O5 102.6(5) . 1_545 ?
N4 Cd1 O5 77.4(5) . 2_677 ?
N4 Cd1 O6A 72.3(2) 2_667 2_677 ?
N4 Cd1 O6A 107.7(2) . 2_677 ?
N4 Cd1 O6A 72.3(2) . 1_545 ?
N4 Cd1 O6A 107.7(2) 2_667 1_545 ?
N4 Cd1 N4 180.0 2_667 . ?
N4 Cd1 N5 90.39(14) . . ?
N4 Cd1 N5 89.61(14) . 2_667 ?
N4 Cd1 N5 90.39(14) 2_667 2_667 ?
N4 Cd1 N5 89.61(14) 2_667 . ?
N5 Cd1 O5 77.9(5) . 2_677 ?
N5 Cd1 O5 77.9(5) 2_667 1_545 ?
N5 Cd1 O5 102.1(5) . 1_545 ?
N5 Cd1 O5 102.1(5) 2_667 2_677 ?
N5 Cd1 O6A 80.3(3) 2_667 2_677 ?
N5 Cd1 O6A 99.7(3) 2_667 1_545 ?
N5 Cd1 O6A 99.7(3) . 2_677 ?
N5 Cd1 O6A 80.3(3) . 1_545 ?
N5 Cd1 N5 180.0 . 2_667 ?
O1 Cd2 O2 53.09(15) 1_655 1_655 ?
O1 Cd2 O4 135.4(2) 1_655 1_566 ?
O1 Cd2 O7 112.3(7) 1_655 . ?
O1 Cd2 N1 135.7(2) 1_655 . ?
O1 Cd2 C12 26.57(13) 1_655 1_655 ?
O2 Cd2 O4 171.3(2) 1_655 1_566 ?
O2 Cd2 C12 26.52(12) 1_655 1_655 ?
O3 Cd2 O1 84.8(2) 1_566 1_655 ?
O3 Cd2 O2 135.8(2) 1_566 1_655 ?
O3 Cd2 O4 52.75(15) 1_566 1_566 ?
O3 Cd2 O7 81.2(9) 1_566 . ?
O3 Cd2 N1 138.3(3) 1_566 . ?
O3 Cd2 C12 110.6(2) 1_566 1_655 ?
O4 Cd2 C12 161.9(2) 1_566 1_655 ?
O7 Cd2 O2 101.0(9) . 1_655 ?
O7 Cd2 O4 77.6(8) . 1_566 ?
O7 Cd2 C12 109.0(7) . 1_655 ?
O8 Cd2 O1 92.7(2) . 1_655 ?
O8 Cd2 O2 90.7(2) . 1_655 ?
O8 Cd2 O3 105.9(2) . 1_566 ?
O8 Cd2 O4 87.44(19) . 1_566 ?
O8 Cd2 O7 154.8(7) . . ?
O8 Cd2 N1 84.95(18) . . ?
O8 Cd2 C12 91.5(2) . 1_655 ?
N1 Cd2 O2 82.71(18) . 1_655 ?
N1 Cd2 O4 88.68(19) . 1_566 ?
N1 Cd2 O7 74.6(8) . . ?
N1 Cd2 C12 109.2(2) . 1_655 ?
O1 Cd2A O2 52.89(12) 1_655 1_655 ?
O1 Cd2A O4 133.87(16) 1_655 1_566 ?
O1 Cd2A O5A 75.5(2) 1_655 . ?
O1 Cd2A O7A 123.2(2) 1_655 . ?
O1 Cd2A O8 89.08(18) 1_655 . ?
O1 Cd2A N1 135.54(16) 1_655 . ?
O2 Cd2A O4 170.12(17) 1_655 1_566 ?
O2 Cd2A O7A 112.7(2) 1_655 . ?
O3 Cd2A O1 84.42(15) 1_566 1_655 ?
O3 Cd2A O2 136.14(16) 1_566 1_655 ?
O3 Cd2A O4 52.72(12) 1_566 1_566 ?
O3 Cd2A O5A 89.7(3) 1_566 . ?
O3 Cd2A O7A 80.3(2) 1_566 . ?
O3 Cd2A O8 102.23(18) 1_566 . ?
O3 Cd2A N1 140.03(17) 1_566 . ?
O4 Cd2A O7A 70.76(18) 1_566 . ?
O5A Cd2A O2 71.9(3) . 1_655 ?
O5A Cd2A O4 115.3(3) . 1_566 ?
O5A Cd2A O7A 50.3(3) . . ?
O8 Cd2A O2 88.15(18) . 1_655 ?
O8 Cd2A O4 84.97(16) . 1_566 ?
O8 Cd2A O5A 159.6(3) . . ?
O8 Cd2A O7A 147.6(2) . . ?
N1 Cd2A O2 83.11(13) . 1_655 ?
N1 Cd2A O4 88.99(13) . 1_566 ?
N1 Cd2A O5A 98.7(3) . . ?
N1 Cd2A O7A 75.77(18) . . ?
N1 Cd2A O8 82.80(15) . . ?
C12 O1 Cd2 99.2(3) . 1_455 ?
C12 O1 Cd2A 98.8(3) . 1_455 ?
C12 O2 Cd2 84.2(3) . 1_455 ?
C12 O2 Cd2A 84.8(3) . 1_455 ?
C18 O3 Cd2 100.7(3) . 1_544 ?
C18 O3 Cd2A 100.9(3) . 1_544 ?
C18 O4 Cd2 83.5(3) . 1_544 ?
C18 O4 Cd2A 83.3(3) . 1_544 ?
N9 O5 Cd1 115.7(15) . 1_565 ?
N9 O5A Cd2A 105.5(6) . . ?
N9 O6A Cd1 117.9(8) . 1_565 ?
N9 O7 Cd2 120.8(19) . . ?
N9 O7A Cd2A 92.0(5) . . ?
Cd2 O8 H8A 111.4 . . ?
Cd2 O8 H8B 123.5 . . ?
Cd2A O8 H8A 112.3 . . ?
Cd2A O8 H8B 122.8 . . ?
H8A O8 H8B 111.4 . . ?
C2 N1 Cd2 119.9(3) . . ?
C2 N1 Cd2A 119.6(3) . . ?
C6 N1 Cd2 120.8(3) . . ?
C6 N1 Cd2A 121.2(2) . . ?
C6 N1 C2 119.2(3) . . ?
N3 N2 C5 120.8(3) . . ?
C11 N2 N3 109.9(3) . . ?
C11 N2 C5 129.1(3) . . ?
C9 N3 N2 102.1(3) . . ?
C9 N4 Cd1 124.1(3) . . ?
C11 N4 Cd1 129.7(3) . . ?
C11 N4 C9 103.2(4) . . ?
C15 N5 Cd1 125.0(3) . . ?
C15 N5 C16 102.9(4) . . ?
C16 N5 Cd1 131.8(3) . . ?
C16 N6 N7 102.5(4) . . ?
N6 N7 C17 121.2(4) . . ?
C15 N7 N6 109.9(4) . . ?
C15 N7 C17 128.8(4) . . ?
C21 N8 C20 117.5(4) . . ?
O5 N9 O6 117.9(12) . . ?
O5A N9 O7A 112.2(6) . . ?
O6A N9 O5A 121.7(7) . . ?
O6A N9 O7A 125.6(7) . . ?
O7 N9 O5 124.3(15) . . ?
O7 N9 O6 117.6(15) . . ?
N1 C2 H2 118.7 . . ?
N1 C2 C3 122.5(3) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 C12 120.0(3) . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 C12 120.8(3) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 N2 121.0(3) . . ?
C4 C5 C6 120.1(3) . . ?
C6 C5 N2 118.9(3) . . ?
N1 C6 C5 121.1(3) . . ?
N1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
N3 C9 N4 114.7(4) . . ?
N3 C9 H9 122.6 . . ?
N4 C9 H9 122.6 . . ?
N2 C11 H11 124.9 . . ?
N4 C11 N2 110.1(4) . . ?
N4 C11 H11 124.9 . . ?
O1 C12 Cd2 54.2(2) . 1_455 ?
O1 C12 C3 117.7(3) . . ?
O2 C12 Cd2 69.3(3) . 1_455 ?
O2 C12 O1 123.5(4) . . ?
O2 C12 C3 118.9(4) . . ?
C3 C12 Cd2 171.7(3) . 1_455 ?
N5 C15 H15 124.9 . . ?
N7 C15 N5 110.2(4) . . ?
N7 C15 H15 124.9 . . ?
N5 C16 H16 122.7 . . ?
N6 C16 N5 114.5(5) . . ?
N6 C16 H16 122.7 . . ?
C21 C17 N7 119.2(4) . . ?
C22 C17 N7 121.1(4) . . ?
C22 C17 C21 119.7(4) . . ?
O3 C18 C19 116.6(4) . . ?
O4 C18 O3 123.1(4) . . ?
O4 C18 C19 120.2(4) . . ?
C20 C19 C18 120.6(4) . . ?
C22 C19 C18 120.5(4) . . ?
C22 C19 C20 118.9(4) . . ?
N8 C20 C19 123.1(4) . . ?
N8 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
N8 C21 C17 122.7(4) . . ?
N8 C21 H21 118.7 . . ?
C17 C21 H21 118.7 . . ?
C17 C22 C19 118.1(4) . . ?
C17 C22 H22 120.9 . . ?
C19 C22 H22 120.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O5 N9 O6 5.2(19) 1_565 . . . ?
Cd1 O5 N9 O7 -170(2) 1_565 . . . ?
Cd1 O6A N9 O5A -10.1(11) 1_565 . . . ?
Cd1 O6A N9 O7A 160.8(4) 1_565 . . . ?
Cd1 N4 C9 N3 162.3(4) . . . . ?
Cd1 N4 C11 N2 -162.0(3) . . . . ?
Cd1 N5 C15 N7 -173.7(3) . . . . ?
Cd1 N5 C16 N6 174.3(4) . . . . ?
Cd2 O1 C12 O2 1.8(6) 1_455 . . . ?
Cd2 O1 C12 C3 -178.5(4) 1_455 . . . ?
Cd2 O2 C12 O1 -1.6(6) 1_455 . . . ?
Cd2 O2 C12 C3 178.7(4) 1_455 . . . ?
Cd2 O3 C18 O4 -2.0(6) 1_544 . . . ?
Cd2 O3 C18 C19 174.8(3) 1_544 . . . ?
Cd2 O4 C18 O3 1.7(5) 1_544 . . . ?
Cd2 O4 C18 C19 -175.0(4) 1_544 . . . ?
Cd2 O7 N9 O5 -6(4) . . . . ?
Cd2 O7 N9 O6 179.4(14) . . . . ?
Cd2 N1 C2 C3 -176.2(3) . . . . ?
Cd2 N1 C6 C5 176.4(3) . . . . ?
Cd2A O1 C12 O2 -1.2(6) 1_455 . . . ?
Cd2A O1 C12 C3 178.5(4) 1_455 . . . ?
Cd2A O2 C12 O1 1.0(6) 1_455 . . . ?
Cd2A O2 C12 C3 -178.7(4) 1_455 . . . ?
Cd2A O3 C18 O4 1.1(6) 1_544 . . . ?
Cd2A O3 C18 C19 177.9(3) 1_544 . . . ?
Cd2A O4 C18 O3 -1.0(5) 1_544 . . . ?
Cd2A O4 C18 C19 -177.6(4) 1_544 . . . ?
Cd2A O5A N9 O6A 171.6(7) . . . . ?
Cd2A O5A N9 O7A -0.4(8) . . . . ?
Cd2A O7A N9 O5A 0.4(7) . . . . ?
Cd2A O7A N9 O6A -171.3(7) . . . . ?
Cd2A N1 C2 C3 -179.7(3) . . . . ?
Cd2A N1 C6 C5 179.8(3) . . . . ?
O3 C18 C19 C20 172.8(4) . . . . ?
O3 C18 C19 C22 -10.2(6) . . . . ?
O4 C18 C19 C20 -10.3(7) . . . . ?
O4 C18 C19 C22 166.7(4) . . . . ?
N1 C2 C3 C4 0.1(6) . . . . ?
N1 C2 C3 C12 178.8(4) . . . . ?
N2 N3 C9 N4 0.9(6) . . . . ?
N2 C5 C6 N1 -178.9(4) . . . . ?
N3 N2 C5 C4 17.8(6) . . . . ?
N3 N2 C5 C6 -163.7(4) . . . . ?
N3 N2 C11 N4 2.2(6) . . . . ?
N6 N7 C15 N5 -1.9(7) . . . . ?
N6 N7 C17 C21 -128.0(5) . . . . ?
N6 N7 C17 C22 53.8(7) . . . . ?
N7 N6 C16 N5 -1.0(8) . . . . ?
N7 C17 C21 N8 -178.2(4) . . . . ?
N7 C17 C22 C19 177.2(4) . . . . ?
C2 N1 C6 C5 1.0(6) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C2 C3 C12 O1 -6.9(7) . . . . ?
C2 C3 C12 O2 172.8(5) . . . . ?
C3 C4 C5 N2 178.1(4) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C4 C3 C12 O1 171.8(4) . . . . ?
C4 C3 C12 O2 -8.5(7) . . . . ?
C4 C5 C6 N1 -0.4(6) . . . . ?
C5 N2 N3 C9 -176.2(4) . . . . ?
C5 N2 C11 N4 175.9(4) . . . . ?
C6 N1 C2 C3 -0.8(6) . . . . ?
C9 N4 C11 N2 -1.5(6) . . . . ?
C11 N2 N3 C9 -1.8(5) . . . . ?
C11 N2 C5 C4 -155.3(5) . . . . ?
C11 N2 C5 C6 23.2(6) . . . . ?
C11 N4 C9 N3 0.4(6) . . . . ?
C12 C3 C4 C5 -178.2(4) . . . . ?
C15 N5 C16 N6 -0.1(7) . . . . ?
C15 N7 C17 C21 48.7(7) . . . . ?
C15 N7 C17 C22 -129.5(6) . . . . ?
C16 N5 C15 N7 1.2(6) . . . . ?
C16 N6 N7 C15 1.7(7) . . . . ?
C16 N6 N7 C17 179.0(5) . . . . ?
C17 N7 C15 N5 -179.0(5) . . . . ?
C18 C19 C20 N8 176.6(4) . . . . ?
C18 C19 C22 C17 -175.9(4) . . . . ?
C20 N8 C21 C17 0.6(7) . . . . ?
C20 C19 C22 C17 1.1(6) . . . . ?
C21 N8 C20 C19 -0.4(7) . . . . ?
C21 C17 C22 C19 -0.9(7) . . . . ?
C22 C17 C21 N8 0.1(7) . . . . ?
C22 C19 C20 N8 -0.5(7) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 1827763'
_audit_update_record             
;
2018-04-07 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_audit_creation_date             2018-04-01
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.03.30 svn.r3494 for OlexSys, GUI svn.r5482)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C32 H28 Cd2 N16 O12)'
_chemical_formula_sum            'C16 H14 Cd N8 O6'
_chemical_formula_weight         526.75
_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'
Cd Cd -0.8075 1.2024 '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                   11.912(3)
_cell_length_b                   7.1031(16)
_cell_length_c                   11.937(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.307(3)
_cell_angle_gamma                90
_cell_volume                     897.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3031
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      3.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0563 before and 0.0314 after correction. The Ratio of minimum to maximum transmission is 0.7900. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5278
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.474
_diffrn_reflns_theta_min         1.924
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                1847
_reflns_number_total             2185
_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 V8.18C (?, 2016)'
_computing_data_collection       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 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         0.820
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.065
_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)+(0.0293P)²+0.1638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0613
_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:
 O3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C3(H3), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 0.0000 0.01820(8) Uani 1 2 d S T P . .
C4 C 0.35587(17) 0.4142(3) 0.22328(17) 0.0201(4) Uani 1 1 d . . . . .
H4 H 0.3656 0.4356 0.3041 0.024 Uiso 1 1 calc R . . . .
C2 C 0.23663(16) 0.4063(3) 0.11995(17) 0.0195(4) Uani 1 1 d . . . . .
N1 N 0.32901(15) 0.3632(3) -0.02115(15) 0.0282(4) Uani 1 1 d . . . . .
C6 C 0.46011(17) 0.3891(3) 0.20169(17) 0.0191(4) Uani 1 1 d . . . . .
C5 C 0.44313(18) 0.3609(3) 0.07974(18) 0.0249(4) Uani 1 1 d . . . . .
H5 H 0.5138 0.3395 0.0676 0.030 Uiso 1 1 calc R . . . .
C3 C 0.22808(18) 0.3834(3) 0.00068(18) 0.0252(4) Uani 1 1 d . . . . .
H3 H 0.1481 0.3820 -0.0682 0.030 Uiso 1 1 calc R . . . .
C1 C 0.11962(17) 0.4121(3) 0.13900(17) 0.0195(4) Uani 1 1 d . . . . .
O2 O 0.12044(15) 0.5244(2) 0.22145(15) 0.0265(3) Uani 1 1 d . . . . .
O1 O 0.03051(12) 0.3026(2) 0.07577(14) 0.0274(3) Uani 1 1 d . . . . .
N2 N 0.58413(14) 0.3915(2) 0.30510(14) 0.0195(3) Uani 1 1 d . . . . .
C7 C 0.69420(18) 0.4447(3) 0.30919(19) 0.0219(4) Uani 1 1 d . . . . .
H7 H 0.7043 0.4852 0.2403 0.026 Uiso 1 1 calc R . . . .
N3 N 0.60375(15) 0.3412(3) 0.42361(15) 0.0281(4) Uani 1 1 d . . . . .
N4 N 0.78583(15) 0.4308(3) 0.42567(16) 0.0235(3) Uani 1 1 d . . . . .
C8 C 0.72540(19) 0.3670(3) 0.49115(19) 0.0289(5) Uani 1 1 d . . . . .
H8 H 0.7674 0.3434 0.5774 0.035 Uiso 1 1 calc R . . . .
O3 O 0.04656(14) -0.0991(2) 0.19902(13) 0.0293(3) Uani 1 1 d . . . . .
H3A H -0.0168 -0.0624 0.2110 0.044 Uiso 1 1 d GR . . . .
H3B H 0.0505 -0.2228 0.2042 0.044 Uiso 1 1 d 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
Cd1 O1 2.2952(15) 3 ?
Cd1 O1 2.2952(15) . ?
Cd1 N4 2.3367(17) 2_645 ?
Cd1 N4 2.3367(17) 4_465 ?
Cd1 O3 2.2885(15) . ?
Cd1 O3 2.2885(15) 3 ?
C4 H4 0.9300 . ?
C4 C2 1.391(2) . ?
C4 C6 1.391(3) . ?
C2 C3 1.389(3) . ?
C2 C1 1.512(2) . ?
N1 C5 1.340(2) . ?
N1 C3 1.350(3) . ?
C6 C5 1.389(3) . ?
C6 N2 1.426(2) . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C1 O2 1.263(2) . ?
C1 O1 1.252(2) . ?
N2 C7 1.344(2) . ?
N2 N3 1.371(2) . ?
C7 H7 0.9300 . ?
C7 N4 1.320(3) . ?
N3 C8 1.308(2) . ?
N4 Cd1 2.3367(17) 2_655 ?
N4 C8 1.361(3) . ?
C8 H8 0.9300 . ?
O3 H3A 0.8694 . ?
O3 H3B 0.8808 . ?

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 O1 180.0 3 . ?
O1 Cd1 N4 84.30(6) . 4_465 ?
O1 Cd1 N4 84.30(6) 3 2_645 ?
O1 Cd1 N4 95.70(6) . 2_645 ?
O1 Cd1 N4 95.70(6) 3 4_465 ?
N4 Cd1 N4 180.00(4) 2_645 4_465 ?
O3 Cd1 O1 87.69(6) . . ?
O3 Cd1 O1 92.31(6) . 3 ?
O3 Cd1 O1 92.31(6) 3 . ?
O3 Cd1 O1 87.69(6) 3 3 ?
O3 Cd1 N4 80.72(6) 3 4_465 ?
O3 Cd1 N4 99.28(6) . 4_465 ?
O3 Cd1 N4 80.72(6) . 2_645 ?
O3 Cd1 N4 99.28(6) 3 2_645 ?
O3 Cd1 O3 180.0 3 . ?
C2 C4 H4 121.1 . . ?
C6 C4 H4 121.1 . . ?
C6 C4 C2 117.78(17) . . ?
C4 C2 C1 120.15(16) . . ?
C3 C2 C4 118.57(17) . . ?
C3 C2 C1 121.19(16) . . ?
C5 N1 C3 117.00(16) . . ?
C4 C6 N2 119.78(16) . . ?
C5 C6 C4 119.97(17) . . ?
C5 C6 N2 120.25(16) . . ?
N1 C5 C6 122.67(17) . . ?
N1 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C2 C3 H3 118.1 . . ?
N1 C3 C2 123.87(17) . . ?
N1 C3 H3 118.1 . . ?
O2 C1 C2 117.14(16) . . ?
O1 C1 C2 118.52(17) . . ?
O1 C1 O2 124.29(17) . . ?
C1 O1 Cd1 139.19(12) . . ?
C7 N2 C6 129.86(16) . . ?
C7 N2 N3 109.52(15) . . ?
N3 N2 C6 120.57(14) . . ?
N2 C7 H7 125.1 . . ?
N4 C7 N2 109.81(17) . . ?
N4 C7 H7 125.1 . . ?
C8 N3 N2 102.46(15) . . ?
C7 N4 Cd1 127.99(13) . 2_655 ?
C7 N4 C8 103.31(17) . . ?
C8 N4 Cd1 128.70(13) . 2_655 ?
N3 C8 N4 114.90(18) . . ?
N3 C8 H8 122.5 . . ?
N4 C8 H8 122.5 . . ?
Cd1 O3 H3A 105.2 . . ?
Cd1 O3 H3B 111.0 . . ?
H3A O3 H3B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N4 C8 N3 179.83(15) 2_655 . . . ?
C4 C2 C3 N1 1.8(3) . . . . ?
C4 C2 C1 O2 40.5(3) . . . . ?
C4 C2 C1 O1 -137.30(19) . . . . ?
C4 C6 C5 N1 2.4(3) . . . . ?
C4 C6 N2 C7 -150.2(2) . . . . ?
C4 C6 N2 N3 27.0(3) . . . . ?
C2 C4 C6 C5 1.2(3) . . . . ?
C2 C4 C6 N2 -178.51(17) . . . . ?
C2 C1 O1 Cd1 37.4(3) . . . . ?
C6 C4 C2 C3 -3.2(3) . . . . ?
C6 C4 C2 C1 173.56(17) . . . . ?
C6 N2 C7 N4 177.65(18) . . . . ?
C6 N2 N3 C8 -178.01(19) . . . . ?
C5 N1 C3 C2 1.7(3) . . . . ?
C5 C6 N2 C7 30.1(3) . . . . ?
C5 C6 N2 N3 -152.76(18) . . . . ?
C3 C2 C1 O2 -142.9(2) . . . . ?
C3 C2 C1 O1 39.4(3) . . . . ?
C3 N1 C5 C6 -3.8(3) . . . . ?
C1 C2 C3 N1 -174.9(2) . . . . ?
O2 C1 O1 Cd1 -140.20(17) . . . . ?
N2 C6 C5 N1 -177.86(19) . . . . ?
N2 C7 N4 Cd1 179.96(13) . . . 2_655 ?
N2 C7 N4 C8 -0.1(2) . . . . ?
N2 N3 C8 N4 0.3(3) . . . . ?
C7 N2 N3 C8 -0.3(2) . . . . ?
C7 N4 C8 N3 -0.2(3) . . . . ?
N3 N2 C7 N4 0.2(2) . . . . ?

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1827766'
_audit_update_record             
;
2018-04-07 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_audit_creation_date             2018-04-01
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.03.30 svn.r3494 for OlexSys, GUI svn.r5482)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 N8 O8 Zn'
_chemical_formula_sum            'C16 H18 N8 O8 Zn'
_chemical_formula_weight         515.75
_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'
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'

_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                   7.424(4)
_cell_length_b                   7.953(4)
_cell_length_c                   8.914(5)
_cell_angle_alpha                84.268(9)
_cell_angle_beta                 75.599(8)
_cell_angle_gamma                69.632(8)
_cell_volume                     477.8(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2640
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0736 before and 0.0352 after correction. The Ratio of minimum to maximum transmission is 0.7555. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2887
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.411
_diffrn_reflns_theta_min         3.007
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2134
_reflns_number_total             2165
_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 V8.18C (?, 2016)'
_computing_data_collection       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 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         0.452
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2165
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.190
_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)+(0.0657P)²+0.0924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1014
_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) groups, All O(H,H) groups
2. Restrained distances
 O3-H3B
 0.84 with sigma of 0.02
 O4-H4B
 0.84 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6)
3.b Idealised tetrahedral OH refined as rotating group:
 O3(H3A), O4(H4A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 0.5000 0.01689(13) Uani 1 2 d S T P . .
O1 O -0.2281(2) 1.44881(19) -0.00014(16) 0.0277(3) Uani 1 1 d . . . . .
O2 O -0.0855(2) 1.4814(2) -0.24857(17) 0.0277(3) Uani 1 1 d . . . . .
O3 O 0.2413(2) 0.58585(19) 0.68190(16) 0.0238(3) Uani 1 1 d D . . . .
H3A H 0.2731 0.5764 0.7649 0.036 Uiso 1 1 calc GR . . . .
H3B H 0.143(4) 0.557(4) 0.684(3) 0.036 Uiso 1 1 d DR . . . .
O4 O 0.6280(2) 0.65775(19) 0.59342(17) 0.0258(3) Uani 1 1 d D . . . .
H4A H 0.7158 0.5913 0.6338 0.039 Uiso 1 1 calc GR . . . .
H4B H 0.563(3) 0.757(2) 0.619(3) 0.023(6) Uiso 1 1 d D . . . .
N1 N 0.3765(2) 0.7200(2) 0.36623(19) 0.0193(3) Uani 1 1 d . . . . .
N2 N 0.1770(3) 0.9937(2) 0.3166(2) 0.0325(4) Uani 1 1 d . . . . .
N3 N 0.2854(2) 0.9056(2) 0.18193(17) 0.0172(3) Uani 1 1 d . . . . .
N4 N 0.3460(2) 0.9768(2) -0.23880(18) 0.0221(3) Uani 1 1 d . . . . .
C1 C 0.2377(3) 0.8764(3) 0.4228(2) 0.0289(4) Uani 1 1 d . . . . .
H1 H 0.1896 0.8984 0.5283 0.035 Uiso 1 1 calc R . . . .
C2 C 0.4038(3) 0.7425(2) 0.2136(2) 0.0181(3) Uani 1 1 d . . . . .
H2 H 0.4910 0.6586 0.1406 0.022 Uiso 1 1 calc R . . . .
C3 C 0.2559(2) 0.9880(2) 0.0368(2) 0.0155(3) Uani 1 1 d . . . . .
C4 C 0.1070(3) 1.1515(2) 0.0335(2) 0.0177(3) Uani 1 1 d . . . . .
H4 H 0.0284 1.2088 0.1250 0.021 Uiso 1 1 calc R . . . .
C5 C 0.3720(3) 0.9038(2) -0.1006(2) 0.0199(3) Uani 1 1 d . . . . .
H5 H 0.4706 0.7936 -0.0965 0.024 Uiso 1 1 calc R . . . .
C6 C 0.2027(3) 1.1365(2) -0.2429(2) 0.0201(3) Uani 1 1 d . . . . .
H6 H 0.1860 1.1885 -0.3389 0.024 Uiso 1 1 calc R . . . .
C7 C 0.0778(2) 1.2278(2) -0.1091(2) 0.0164(3) Uani 1 1 d . . . . .
C8 C -0.0928(3) 1.4014(2) -0.1196(2) 0.0179(3) 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
Zn1 O3 2.1313(16) 2_666 ?
Zn1 O3 2.1313(16) . ?
Zn1 O4 2.1455(15) . ?
Zn1 O4 2.1455(15) 2_666 ?
Zn1 N1 2.0822(17) 2_666 ?
Zn1 N1 2.0822(17) . ?
O1 C8 1.253(2) . ?
O2 C8 1.255(2) . ?
O3 H3A 0.8200 . ?
O3 H3B 0.836(18) . ?
O4 H4A 0.8200 . ?
O4 H4B 0.787(17) . ?
N1 C1 1.355(2) . ?
N1 C2 1.328(2) . ?
N2 N3 1.369(2) . ?
N2 C1 1.309(3) . ?
N3 C2 1.339(2) . ?
N3 C3 1.422(2) . ?
N4 C5 1.338(3) . ?
N4 C6 1.347(2) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.386(2) . ?
C3 C5 1.389(2) . ?
C4 H4 0.9300 . ?
C4 C7 1.386(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.402(2) . ?
C7 C8 1.528(2) . ?

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 Zn1 O3 180.0 2_666 . ?
O3 Zn1 O4 89.82(7) 2_666 2_666 ?
O3 Zn1 O4 90.18(7) 2_666 . ?
O3 Zn1 O4 89.82(7) . . ?
O3 Zn1 O4 90.18(7) . 2_666 ?
O4 Zn1 O4 180.0 . 2_666 ?
N1 Zn1 O3 90.47(7) 2_666 . ?
N1 Zn1 O3 89.53(7) 2_666 2_666 ?
N1 Zn1 O3 90.47(7) . 2_666 ?
N1 Zn1 O3 89.53(7) . . ?
N1 Zn1 O4 90.43(7) . 2_666 ?
N1 Zn1 O4 90.43(7) 2_666 . ?
N1 Zn1 O4 89.57(7) . . ?
N1 Zn1 O4 89.57(7) 2_666 2_666 ?
N1 Zn1 N1 180.0 . 2_666 ?
Zn1 O3 H3A 109.5 . . ?
Zn1 O3 H3B 121(2) . . ?
H3A O3 H3B 115.1 . . ?
Zn1 O4 H4A 109.5 . . ?
Zn1 O4 H4B 118.7(19) . . ?
H4A O4 H4B 125.3 . . ?
C1 N1 Zn1 125.16(14) . . ?
C2 N1 Zn1 130.80(13) . . ?
C2 N1 C1 104.00(15) . . ?
C1 N2 N3 102.59(16) . . ?
N2 N3 C3 119.99(15) . . ?
C2 N3 N2 110.07(15) . . ?
C2 N3 C3 129.89(15) . . ?
C5 N4 C6 118.40(16) . . ?
N1 C1 H1 122.8 . . ?
N2 C1 N1 114.41(17) . . ?
N2 C1 H1 122.8 . . ?
N1 C2 N3 108.94(15) . . ?
N1 C2 H2 125.5 . . ?
N3 C2 H2 125.5 . . ?
C4 C3 N3 119.41(15) . . ?
C4 C3 C5 120.16(16) . . ?
C5 C3 N3 120.41(15) . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C7 118.54(16) . . ?
C7 C4 H4 120.7 . . ?
N4 C5 C3 121.76(17) . . ?
N4 C5 H5 119.1 . . ?
C3 C5 H5 119.1 . . ?
N4 C6 H6 118.5 . . ?
N4 C6 C7 122.98(16) . . ?
C7 C6 H6 118.5 . . ?
C4 C7 C6 118.14(16) . . ?
C4 C7 C8 120.77(16) . . ?
C6 C7 C8 121.01(16) . . ?
O1 C8 O2 126.15(17) . . ?
O1 C8 C7 117.22(15) . . ?
O2 C8 C7 116.62(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 N2 -177.83(16) . . . . ?
Zn1 N1 C2 N3 177.65(12) . . . . ?
N2 N3 C2 N1 0.1(2) . . . . ?
N2 N3 C3 C4 -4.8(3) . . . . ?
N2 N3 C3 C5 176.67(17) . . . . ?
N3 N2 C1 N1 0.0(3) . . . . ?
N3 C3 C4 C7 -178.63(15) . . . . ?
N3 C3 C5 N4 179.06(16) . . . . ?
N4 C6 C7 C4 1.6(3) . . . . ?
N4 C6 C7 C8 -175.16(16) . . . . ?
C1 N1 C2 N3 -0.1(2) . . . . ?
C1 N2 N3 C2 0.0(2) . . . . ?
C1 N2 N3 C3 177.59(18) . . . . ?
C2 N1 C1 N2 0.1(3) . . . . ?
C2 N3 C3 C4 172.28(17) . . . . ?
C2 N3 C3 C5 -6.2(3) . . . . ?
C3 N3 C2 N1 -177.23(16) . . . . ?
C3 C4 C7 C6 -0.9(2) . . . . ?
C3 C4 C7 C8 175.86(15) . . . . ?
C4 C3 C5 N4 0.6(3) . . . . ?
C4 C7 C8 O1 -15.7(2) . . . . ?
C4 C7 C8 O2 165.51(16) . . . . ?
C5 N4 C6 C7 -1.2(3) . . . . ?
C5 C3 C4 C7 -0.1(2) . . . . ?
C6 N4 C5 C3 0.1(3) . . . . ?
C6 C7 C8 O1 160.93(17) . . . . ?
C6 C7 C8 O2 -17.8(2) . . . . ?

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1827765'
_audit_update_record             
;
2018-04-07 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_audit_creation_date             2018-04-01
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.03.30 svn.r3494 for OlexSys, GUI svn.r5482)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H12 N8 O5 Pb'
_chemical_formula_sum            'C16 H12 N8 O5 Pb'
_chemical_formula_weight         603.53
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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                   4.8806(17)
_cell_length_b                   10.996(5)
_cell_length_c                   16.601(6)
_cell_angle_alpha                84.703(8)
_cell_angle_beta                 86.468(6)
_cell_angle_gamma                82.964(4)
_cell_volume                     879.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3150
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.121
_cell_measurement_theta_min      2.329
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.647
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1131 before and 0.0327 after correction.
The Ratio of minimum to maximum transmission is 0.5866.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.280
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5362
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.267
_diffrn_reflns_theta_min         2.153
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                3579
_reflns_number_total             3957
_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 V8.18C (?, 2016)'
_computing_data_collection       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 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         1.097
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3957
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0325
_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)+(0.0548P)²+0.3596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0922
_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. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Riding coordinates:
 O5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C3(H3), C10(H10), C14(H14), C6(H6), C16(H16), C5(H5), C27(H27),
 C(H), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.13362(4) 0.38110(2) 0.29089(2) 0.02484(9) Uani 1 1 d . U . . .
O2 O 0.4719(9) 0.3803(4) 0.1782(3) 0.0311(7) Uani 1 1 d . U . . .
O4 O 0.5255(9) 0.4477(4) 0.3597(3) 0.0319(8) Uani 1 1 d . U . . .
O1 O 0.1774(10) 0.2475(5) 0.1658(3) 0.0396(9) Uani 1 1 d . U . . .
O3 O 0.2431(9) 0.5991(4) 0.3008(3) 0.0325(8) Uani 1 1 d . U . . .
N6 N 0.2908(12) 0.1420(5) -0.1256(3) 0.0331(10) Uani 1 1 d . U . . .
C4 C 0.4198(13) 0.2131(6) -0.0746(4) 0.0301(10) Uani 1 1 d . U . . .
N5 N 0.7416(11) 0.3591(5) -0.0666(3) 0.0344(10) Uani 1 1 d . U . . .
N1 N 0.8898(11) 0.6897(5) 0.4852(3) 0.0330(11) Uani 1 1 d . U . . .
C12 C 0.4345(12) 0.5613(5) 0.3469(3) 0.0237(9) Uani 1 1 d . U . . .
C1 C 0.3693(12) 0.3052(5) 0.1381(4) 0.0275(9) Uani 1 1 d . U . . .
C18 C 0.5027(11) 0.7762(5) 0.3692(3) 0.0224(9) Uani 1 1 d . U . . .
H18 H 0.3733 0.8053 0.3310 0.027 Uiso 1 1 calc R . . . .
C3 C 0.3471(13) 0.2137(6) 0.0069(4) 0.0315(11) Uani 1 1 d . U . . .
H3 H 0.2195 0.1637 0.0312 0.038 Uiso 1 1 calc R . . . .
C2 C 0.4691(12) 0.2907(5) 0.0519(3) 0.0267(9) Uani 1 1 d . U . . .
C10 C 0.0642(14) 0.0843(7) -0.2213(4) 0.0359(12) Uani 1 1 d . U . . .
H10 H -0.0246 0.0817 -0.2690 0.043 Uiso 1 1 calc R . . . .
C13 C 0.5633(11) 0.6528(5) 0.3898(3) 0.0235(9) Uani 1 1 d . U . . .
C17 C 0.6401(11) 0.8564(5) 0.4070(3) 0.0225(9) Uani 1 1 d . U . . .
C14 C 0.7568(12) 0.6123(5) 0.4481(4) 0.0280(11) Uani 1 1 d . U . . .
H14 H 0.7951 0.5283 0.4618 0.034 Uiso 1 1 calc R . . . .
N7 N 0.1801(14) 0.1762(6) -0.1977(3) 0.0432(13) Uani 1 1 d . U . . .
C6 C 0.6685(13) 0.3571(6) 0.0137(4) 0.0301(10) Uani 1 1 d . U . . .
H6 H 0.7594 0.4037 0.0450 0.036 Uiso 1 1 calc R . . . .
C16 C 0.8337(13) 0.8096(5) 0.4642(4) 0.0298(11) Uani 1 1 d . U . . .
H16 H 0.9267 0.8643 0.4885 0.036 Uiso 1 1 calc R . . . .
C5 C 0.6167(13) 0.2877(6) -0.1088(4) 0.0305(10) Uani 1 1 d . U . . .
H5 H 0.6621 0.2871 -0.1640 0.037 Uiso 1 1 calc R . . . .
C27 C 0.2369(18) 0.0252(7) -0.1007(4) 0.0481(17) Uani 1 1 d . U . . .
H27 H 0.2840 -0.0213 -0.0528 0.058 Uiso 1 1 calc R . . . .
N2 N 0.5926(10) 0.9849(4) 0.3896(3) 0.0247(8) Uani 1 1 d . U . . .
N3 N 0.7436(12) 1.0619(5) 0.4246(4) 0.0369(12) Uani 1 1 d . U . . .
N4 N 0.4439(12) 1.1722(5) 0.3418(3) 0.0347(11) Uani 1 1 d . U . . .
C C 0.4157(14) 1.0531(6) 0.3401(4) 0.0352(13) Uani 1 1 d . U . . .
H H 0.2920 1.0221 0.3092 0.042 Uiso 1 1 calc R . . . .
C25 C 0.6414(14) 1.1706(6) 0.3942(4) 0.0341(12) Uani 1 1 d . U . . .
H25 H 0.7023 1.2424 0.4082 0.041 Uiso 1 1 calc R . . . .
N8 N 0.104(2) -0.0060(7) -0.1599(4) 0.068(2) Uani 1 1 d . U . . .
O5 O -0.1160(9) 0.5258(4) 0.1814(3) 0.0357(8) Uani 1 1 d . U . . .
H5A H -0.0463 0.5788 0.1455 0.054 Uiso 1 1 d R . . . .
H5B H -0.2916 0.5286 0.1902 0.054 Uiso 1 1 d 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
Pb1 O2 2.418(4) . ?
Pb1 O4 2.504(4) . ?
Pb1 O1 2.636(4) . ?
Pb1 O3 2.541(4) . ?
Pb1 N4 2.689(5) 1_545 ?
Pb1 O5 2.566(4) . ?
O2 C1 1.272(7) . ?
O4 C12 1.276(7) . ?
O1 C1 1.237(7) . ?
O3 C12 1.251(7) . ?
N6 C4 1.425(8) . ?
N6 N7 1.347(8) . ?
N6 C27 1.364(9) . ?
C4 C3 1.379(8) . ?
C4 C5 1.400(9) . ?
N5 C6 1.358(8) . ?
N5 C5 1.322(8) . ?
N1 C14 1.343(7) . ?
N1 C16 1.332(8) . ?
C12 C13 1.502(8) . ?
C1 C2 1.500(8) . ?
C18 C13 1.368(7) . ?
C18 C17 1.385(7) . ?
C3 C2 1.387(8) . ?
C2 C6 1.376(9) . ?
C10 N7 1.317(9) . ?
C10 N8 1.362(10) . ?
C13 C14 1.400(7) . ?
C17 C16 1.401(8) . ?
C17 N2 1.410(7) . ?
C27 N8 1.303(10) . ?
N2 N3 1.377(7) . ?
N2 C 1.340(7) . ?
N3 C25 1.306(8) . ?
N4 Pb1 2.689(5) 1_565 ?
N4 C 1.337(8) . ?
N4 C25 1.335(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
O2 Pb1 O4 81.19(15) . . ?
O2 Pb1 O1 51.43(14) . . ?
O2 Pb1 O3 84.61(15) . . ?
O2 Pb1 N4 83.12(16) . 1_545 ?
O2 Pb1 O5 77.14(15) . . ?
O4 Pb1 O1 126.13(15) . . ?
O4 Pb1 O3 52.21(13) . . ?
O4 Pb1 N4 74.51(15) . 1_545 ?
O4 Pb1 O5 120.22(14) . . ?
O1 Pb1 N4 75.68(17) . 1_545 ?
O3 Pb1 O1 130.30(15) . . ?
O3 Pb1 N4 126.53(16) . 1_545 ?
O3 Pb1 O5 70.66(14) . . ?
O5 Pb1 O1 77.10(16) . . ?
O5 Pb1 N4 152.54(16) . 1_545 ?
C1 O2 Pb1 97.3(3) . . ?
C12 O4 Pb1 92.4(3) . . ?
C1 O1 Pb1 88.0(3) . . ?
C12 O3 Pb1 91.4(3) . . ?
N7 N6 C4 129.2(6) . . ?
N7 N6 C27 109.1(5) . . ?
C27 N6 C4 121.4(5) . . ?
C3 C4 N6 121.5(6) . . ?
C3 C4 C5 119.3(6) . . ?
C5 C4 N6 119.2(5) . . ?
C5 N5 C6 116.2(6) . . ?
C16 N1 C14 117.6(5) . . ?
O4 C12 C13 118.1(5) . . ?
O3 C12 O4 122.9(5) . . ?
O3 C12 C13 119.0(5) . . ?
O2 C1 C2 119.6(5) . . ?
O1 C1 O2 122.7(5) . . ?
O1 C1 C2 117.6(5) . . ?
C13 C18 C17 117.9(5) . . ?
C4 C3 C2 118.4(6) . . ?
C3 C2 C1 119.6(5) . . ?
C6 C2 C1 122.2(5) . . ?
C6 C2 C3 118.2(5) . . ?
N7 C10 N8 104.2(6) . . ?
C18 C13 C12 120.2(5) . . ?
C18 C13 C14 119.5(5) . . ?
C14 C13 C12 120.2(5) . . ?
C18 C17 C16 119.6(5) . . ?
C18 C17 N2 122.1(5) . . ?
C16 C17 N2 118.3(5) . . ?
N1 C14 C13 122.8(5) . . ?
C10 N7 N6 109.4(6) . . ?
N5 C6 C2 124.5(6) . . ?
N1 C16 C17 122.5(5) . . ?
N5 C5 C4 123.4(6) . . ?
N8 C27 N6 103.7(6) . . ?
N3 N2 C17 120.8(5) . . ?
C N2 C17 130.5(5) . . ?
C N2 N3 108.8(5) . . ?
C25 N3 N2 102.6(5) . . ?
C N4 Pb1 133.3(4) . 1_565 ?
C25 N4 Pb1 122.0(4) . 1_565 ?
C25 N4 C 103.1(5) . . ?
N4 C N2 109.8(5) . . ?
N3 C25 N4 115.7(5) . . ?
C27 N8 C10 113.6(6) . . ?

_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_6
_database_code_depnum_ccdc_archive 'CCDC 1827767'
_audit_update_record             
;
2018-04-07 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_audit_creation_date             2018-04-01
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.03.30 svn.r3494 for OlexSys, GUI svn.r5482)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H12 N4 O10 Zn2'
_chemical_formula_sum            'C17 H12 N4 O10 Zn2'
_chemical_formula_weight         563.05
_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'
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'

_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                   7.9062(19)
_cell_length_b                   9.834(2)
_cell_length_c                   13.463(3)
_cell_angle_alpha                82.568(4)
_cell_angle_beta                 84.625(4)
_cell_angle_gamma                69.059(4)
_cell_volume                     968.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1320
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   0.617
_shelx_estimated_absorpt_T_min   0.546
_exptl_absorpt_coefficient_mu    2.546
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0595 before and 0.0396 after correction.
The Ratio of minimum to maximum transmission is 0.8604.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5944
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_min         1.527
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                3025
_reflns_number_total             4392
_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 V8.18C (?, 2016)'
_computing_data_collection       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 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         0.968
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4392
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.038
_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)+(0.0440P)²+3.6919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1452
_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. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Riding coordinates:
 O9(H9A,H9B)
4.b Rotating group:
 O10(H10A,H10B)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C6(H6), C7(H7), C11(H11), C8(H8), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.19392(9) 0.85298(6) 0.50493(5) 0.02223(18) Uani 1 1 d . U . . .
Zn2 Zn 0.74910(9) 0.32445(7) 0.05920(5) 0.02767(19) Uani 1 1 d . U . . .
C12 C -0.0063(7) 0.6723(6) 0.2200(4) 0.0216(9) Uani 1 1 d . U . . .
N1 N 0.3213(6) 0.8296(5) 0.3609(3) 0.0221(6) Uani 1 1 d . U . . .
C10 C -0.1363(7) 0.7536(5) 0.3808(4) 0.0191(9) Uani 1 1 d . U . . .
C15 C -0.1525(7) 0.6172(5) 0.4112(4) 0.0197(9) Uani 1 1 d . U . . .
H15 H -0.2052 0.6001 0.4740 0.024 Uiso 1 1 calc R . . . .
C9 C -0.1857(8) 0.8682(6) 0.4538(4) 0.0233(8) Uani 1 1 d . U . . .
N2 N 0.4673(6) 1.0481(5) 0.1545(3) 0.0253(8) Uani 1 1 d . U . . .
C14 C -0.0896(7) 0.5074(6) 0.3474(4) 0.0227(10) Uani 1 1 d . U . . .
C2 C 0.4841(7) 0.6717(6) 0.2367(4) 0.0225(10) Uani 1 1 d . U . . .
C13 C -0.0156(8) 0.5340(6) 0.2517(4) 0.0245(11) Uani 1 1 d . U . . .
H13 H 0.0274 0.4600 0.2094 0.029 Uiso 1 1 calc R . . . .
C6 C 0.5144(8) 0.7873(6) 0.1770(4) 0.0251(11) Uani 1 1 d . U . . .
H6 H 0.5797 0.7738 0.1157 0.030 Uiso 1 1 calc R . . . .
C1 C 0.5555(8) 0.5201(6) 0.2012(4) 0.0259(10) Uani 1 1 d . U . . .
C7 C 0.3903(8) 0.6963(6) 0.3285(4) 0.0255(11) Uani 1 1 d . U . . .
H7 H 0.3746 0.6174 0.3693 0.031 Uiso 1 1 calc R . . . .
C5 C 0.4439(7) 0.9230(6) 0.2120(4) 0.0234(10) Uani 1 1 d . U . . .
C11 C -0.0613(7) 0.7812(6) 0.2851(4) 0.0222(10) Uani 1 1 d . U . . .
H11 H -0.0485 0.8713 0.2653 0.027 Uiso 1 1 calc R . . . .
C8 C 0.3480(8) 0.9421(6) 0.3029(4) 0.0272(11) Uani 1 1 d . U . . .
H8 H 0.3007 1.0351 0.3245 0.033 Uiso 1 1 calc R . . . .
O3 O -0.0900(5) 0.9525(4) 0.4424(3) 0.0269(7) Uani 1 1 d . U . . .
O2 O 0.6295(6) 0.5124(4) 0.1133(3) 0.0389(10) Uani 1 1 d . U . . .
O4 O -0.3073(6) 0.8784(5) 0.5180(3) 0.0359(10) Uani 1 1 d . U . . .
O1 O 0.5371(7) 0.4172(4) 0.2566(3) 0.0409(11) Uani 1 1 d . U . . .
N3 N 0.3212(7) 1.1733(5) 0.1331(4) 0.0411(13) Uani 1 1 d . U . . .
C3 C 0.6197(8) 1.0736(6) 0.1199(4) 0.0289(11) Uani 1 1 d . U . . .
H3 H 0.7365 1.0049 0.1231 0.035 Uiso 1 1 calc R . . . .
C4 C 0.3955(9) 1.2664(7) 0.0923(5) 0.0374(14) Uani 1 1 d . U . . .
H4 H 0.3285 1.3636 0.0724 0.045 Uiso 1 1 calc R . . . .
N4 N 0.5781(7) 1.2107(5) 0.0810(3) 0.0283(10) Uani 1 1 d . U . . .
O7 O -0.0431(6) 0.2557(4) 0.3302(3) 0.0354(10) Uani 1 1 d . U . . .
C17 C -0.1023(8) 0.3589(6) 0.3825(4) 0.0255(10) Uani 1 1 d . U . . .
C16 C 0.0630(8) 0.7084(6) 0.1172(4) 0.0282(11) Uani 1 1 d . U . . .
O5 O 0.0246(9) 0.8360(5) 0.0812(4) 0.075(2) Uani 1 1 d . U . . .
O6 O 0.1657(6) 0.6031(5) 0.0696(3) 0.0392(11) Uani 1 1 d . U . . .
O8 O -0.1729(6) 0.3444(4) 0.4704(3) 0.0320(9) Uani 1 1 d . U . . .
O9 O 0.9408(6) 0.1990(5) 0.1503(3) 0.0459(11) Uani 1 1 d . U . . .
H9A H 1.0475 0.1688 0.1182 0.069 Uiso 1 1 d R . . . .
H9B H 0.9338 0.2223 0.2085 0.069 Uiso 1 1 d R . . . .
O10 O 0.4215(7) 0.7870(7) 0.5833(4) 0.0629(16) Uani 1 1 d . U . . .
H10A H 0.3934 0.8101 0.6440 0.094 Uiso 1 1 d GR . . . .
H10B H 0.4970 0.8283 0.5560 0.094 Uiso 1 1 d 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
Zn1 N1 2.101(4) . ?
Zn1 O3 2.297(4) . ?
Zn1 O3 1.989(4) 2_576 ?
Zn1 O8 1.990(4) 2_566 ?
Zn1 O10 2.028(5) . ?
Zn2 O2 1.952(4) . ?
Zn2 N4 2.022(5) 1_545 ?
Zn2 O6 1.943(4) 2_665 ?
Zn2 O9 1.986(5) . ?
C12 C13 1.397(7) . ?
C12 C11 1.394(7) . ?
C12 C16 1.487(7) . ?
N1 C7 1.341(7) . ?
N1 C8 1.338(6) . ?
C10 C15 1.397(7) . ?
C10 C9 1.512(7) . ?
C10 C11 1.403(7) . ?
C15 C14 1.388(7) . ?
C9 O3 1.295(6) . ?
C9 O4 1.217(6) . ?
N2 C5 1.427(6) . ?
N2 N3 1.373(7) . ?
N2 C3 1.346(7) . ?
C14 C13 1.397(7) . ?
C14 C17 1.511(7) . ?
C2 C6 1.384(7) . ?
C2 C1 1.517(7) . ?
C2 C7 1.384(7) . ?
C6 C5 1.377(7) . ?
C1 O2 1.269(6) . ?
C1 O1 1.222(6) . ?
C5 C8 1.375(7) . ?
O3 Zn1 1.989(4) 2_576 ?
N3 C4 1.296(7) . ?
C3 N4 1.317(7) . ?
C4 N4 1.350(8) . ?
N4 Zn2 2.021(5) 1_565 ?
O7 C17 1.236(6) . ?
C17 O8 1.273(7) . ?
C16 O5 1.225(7) . ?
C16 O6 1.271(7) . ?
O6 Zn2 1.943(4) 2_665 ?
O8 Zn1 1.990(4) 2_566 ?

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 Zn1 O3 92.48(16) . . ?
O3 Zn1 N1 121.31(16) 2_576 . ?
O3 Zn1 O3 76.14(16) 2_576 . ?
O3 Zn1 O8 139.66(16) 2_576 2_566 ?
O3 Zn1 O10 94.4(2) 2_576 . ?
O8 Zn1 N1 97.05(16) 2_566 . ?
O8 Zn1 O3 91.38(16) 2_566 . ?
O8 Zn1 O10 92.2(2) 2_566 . ?
O10 Zn1 N1 97.6(2) . . ?
O10 Zn1 O3 168.9(2) . . ?
O2 Zn2 N4 108.37(19) . 1_545 ?
O2 Zn2 O9 108.5(2) . . ?
O6 Zn2 O2 97.98(17) 2_665 . ?
O6 Zn2 N4 126.1(2) 2_665 1_545 ?
O6 Zn2 O9 115.7(2) 2_665 . ?
O9 Zn2 N4 99.4(2) . 1_545 ?
C13 C12 C16 121.8(5) . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 C16 117.8(5) . . ?
C7 N1 Zn1 119.3(3) . . ?
C8 N1 Zn1 121.9(3) . . ?
C8 N1 C7 118.5(4) . . ?
C15 C10 C9 120.2(4) . . ?
C15 C10 C11 120.2(5) . . ?
C11 C10 C9 119.4(4) . . ?
C14 C15 C10 119.9(4) . . ?
O3 C9 C10 115.3(4) . . ?
O4 C9 C10 121.3(5) . . ?
O4 C9 O3 123.4(5) . . ?
N3 N2 C5 120.9(4) . . ?
C3 N2 C5 130.3(5) . . ?
C3 N2 N3 108.6(4) . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 C17 119.3(4) . . ?
C13 C14 C17 120.4(5) . . ?
C6 C2 C1 119.8(4) . . ?
C7 C2 C6 119.3(5) . . ?
C7 C2 C1 120.9(5) . . ?
C14 C13 C12 119.7(5) . . ?
C5 C6 C2 117.4(5) . . ?
O2 C1 C2 115.4(5) . . ?
O1 C1 C2 119.4(5) . . ?
O1 C1 O2 125.2(5) . . ?
N1 C7 C2 122.4(5) . . ?
C6 C5 N2 120.8(5) . . ?
C8 C5 N2 118.1(5) . . ?
C8 C5 C6 121.0(5) . . ?
C12 C11 C10 119.4(5) . . ?
N1 C8 C5 121.3(5) . . ?
Zn1 O3 Zn1 103.86(16) 2_576 . ?
C9 O3 Zn1 115.8(4) . . ?
C9 O3 Zn1 118.5(3) . 2_576 ?
C1 O2 Zn2 121.4(4) . . ?
C4 N3 N2 103.3(5) . . ?
N4 C3 N2 109.6(5) . . ?
N3 C4 N4 114.5(5) . . ?
C3 N4 Zn2 125.7(4) . 1_565 ?
C3 N4 C4 103.9(5) . . ?
C4 N4 Zn2 126.8(4) . 1_565 ?
O7 C17 C14 122.1(5) . . ?
O7 C17 O8 121.5(5) . . ?
O8 C17 C14 116.3(5) . . ?
O5 C16 C12 120.5(5) . . ?
O5 C16 O6 121.7(5) . . ?
O6 C16 C12 117.8(5) . . ?
C16 O6 Zn2 110.8(3) . 2_665 ?
C17 O8 Zn1 108.9(3) . 2_566 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C7 C2 -176.6(4) . . . . ?
Zn1 N1 C8 C5 174.9(4) . . . . ?
C12 C16 O6 Zn2 -176.7(4) . . . 2_665 ?
C10 C15 C14 C13 -2.1(8) . . . . ?
C10 C15 C14 C17 178.0(5) . . . . ?
C10 C9 O3 Zn1 -78.1(5) . . . . ?
C10 C9 O3 Zn1 157.5(4) . . . 2_576 ?
C15 C10 C9 O3 146.7(5) . . . . ?
C15 C10 C9 O4 -33.3(8) . . . . ?
C15 C10 C11 C12 1.2(8) . . . . ?
C15 C14 C13 C12 -0.5(9) . . . . ?
C15 C14 C17 O7 -177.5(6) . . . . ?
C15 C14 C17 O8 0.4(8) . . . . ?
C9 C10 C15 C14 -173.4(5) . . . . ?
C9 C10 C11 C12 176.4(5) . . . . ?
N2 C5 C8 N1 -179.8(5) . . . . ?
N2 N3 C4 N4 2.8(8) . . . . ?
N2 C3 N4 Zn2 159.3(4) . . . 1_565 ?
N2 C3 N4 C4 -0.6(7) . . . . ?
C14 C17 O8 Zn1 175.3(4) . . . 2_566 ?
C2 C6 C5 N2 -179.3(5) . . . . ?
C2 C6 C5 C8 0.3(9) . . . . ?
C2 C1 O2 Zn2 174.3(4) . . . . ?
C13 C12 C11 C10 -3.8(8) . . . . ?
C13 C12 C16 O5 159.5(7) . . . . ?
C13 C12 C16 O6 -22.1(8) . . . . ?
C13 C14 C17 O7 2.5(9) . . . . ?
C13 C14 C17 O8 -179.5(5) . . . . ?
C6 C2 C1 O2 -4.8(8) . . . . ?
C6 C2 C1 O1 176.0(6) . . . . ?
C6 C2 C7 N1 2.5(9) . . . . ?
C6 C5 C8 N1 0.7(9) . . . . ?
C1 C2 C6 C5 178.9(5) . . . . ?
C1 C2 C7 N1 -178.2(5) . . . . ?
C7 N1 C8 C5 0.0(9) . . . . ?
C7 C2 C6 C5 -1.8(8) . . . . ?
C7 C2 C1 O2 175.8(6) . . . . ?
C7 C2 C1 O1 -3.3(9) . . . . ?
C5 N2 N3 C4 172.2(5) . . . . ?
C5 N2 C3 N4 -172.3(5) . . . . ?
C11 C12 C13 C14 3.5(9) . . . . ?
C11 C12 C16 O5 -21.0(9) . . . . ?
C11 C12 C16 O6 157.4(5) . . . . ?
C11 C10 C15 C14 1.7(8) . . . . ?
C11 C10 C9 O3 -28.5(7) . . . . ?
C11 C10 C9 O4 151.5(6) . . . . ?
C8 N1 C7 C2 -1.5(8) . . . . ?
O4 C9 O3 Zn1 -22.6(8) . . . 2_576 ?
O4 C9 O3 Zn1 101.9(6) . . . . ?
O1 C1 O2 Zn2 -6.6(9) . . . . ?
N3 N2 C5 C6 127.4(6) . . . . ?
N3 N2 C5 C8 -52.1(8) . . . . ?
N3 N2 C3 N4 2.4(7) . . . . ?
N3 C4 N4 Zn2 -161.1(5) . . . 1_565 ?
N3 C4 N4 C3 -1.5(8) . . . . ?
C3 N2 C5 C6 -58.5(8) . . . . ?
C3 N2 C5 C8 122.0(7) . . . . ?
C3 N2 N3 C4 -3.1(7) . . . . ?
O7 C17 O8 Zn1 -6.7(7) . . . 2_566 ?
C17 C14 C13 C12 179.4(5) . . . . ?
C16 C12 C13 C14 -177.0(5) . . . . ?
C16 C12 C11 C10 176.7(5) . . . . ?
O5 C16 O6 Zn2 1.7(8) . . . 2_665 ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 1827764'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C8 H7 N5 O6 Pb, H2 O'
_chemical_formula_sum            'C8 H9 N5 O7 Pb'
_chemical_formula_weight         494.39
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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                   7.127(3)
_cell_length_b                   9.930(4)
_cell_length_c                   10.576(4)
_cell_angle_alpha                113.286(6)
_cell_angle_beta                 106.951(6)
_cell_angle_gamma                97.512(5)
_cell_volume                     631.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1898
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.909
_cell_measurement_theta_min      2.326
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.407
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0998 before and 0.0317 after correction. The Ratio of minimum to maximum transmission is 0.7299. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.601
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1311
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3172
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         2.263
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                1842
_reflns_number_total             2146
_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 V8.18C (?, 2016)'
_computing_data_collection       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 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         3.195
_refine_diff_density_min         -2.149
_refine_diff_density_rms         0.358
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2146
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      0.971
_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)+(0.0829P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1249
_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. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.01
4.a Riding coordinates:
 O6(H6A,H6B), O7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C4(H4), C3(H3), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N4 N 2.1285(16) 0.7934(11) 1.3299(11) 0.0313(18) Uani 1 1 d . U . . .
C7 C 2.0044(19) 0.7760(13) 1.2024(13) 0.031(2) Uani 1 1 d . U . . .
H7 H 1.9430 0.6829 1.1170 0.038 Uiso 1 1 calc R . . . .
C8 C 2.184(2) 0.9485(13) 1.4209(14) 0.036(2) Uani 1 1 d . U . . .
H8 H 2.2739 0.9955 1.5195 0.044 Uiso 1 1 calc R . . . .
N3 N 2.0943(17) 1.0236(11) 1.3531(11) 0.0343(19) Uani 1 1 d . U . . .
N2 N 1.9775(15) 0.9108(10) 1.2113(10) 0.0262(15) Uani 1 1 d . U . . .
C2 C 1.6400(16) 0.8807(12) 0.8586(12) 0.0234(15) Uani 1 1 d . U . . .
C1 C 1.5126(18) 0.7671(13) 0.6992(12) 0.0284(18) Uani 1 1 d . U . . .
O2 O 1.5382(17) 0.6353(11) 0.6503(10) 0.050(2) Uani 1 1 d . U . . .
O1 O 1.3853(15) 0.8066(10) 0.6225(9) 0.0383(15) Uani 1 1 d . U . . .
Pb1 Pb 1.22522(6) 0.57821(4) 0.39265(4) 0.0281(2) Uani 1 1 d . U . . .
N1 N 1.7581(16) 1.1397(11) 1.0402(11) 0.0339(18) Uani 1 1 d . U . . .
C4 C 1.7444(16) 0.8349(12) 0.9582(12) 0.0238(17) Uani 1 1 d . U . . .
H4 H 1.7386 0.7326 0.9302 0.029 Uiso 1 1 calc R . . . .
C3 C 1.6498(17) 1.0332(13) 0.9054(12) 0.0269(18) Uani 1 1 d . U . . .
H3 H 1.5749 1.0617 0.8369 0.032 Uiso 1 1 calc R . . . .
C6 C 1.8595(16) 0.9477(12) 1.1030(11) 0.0222(15) Uani 1 1 d . U . . .
C5 C 1.8657(18) 1.0985(13) 1.1415(13) 0.0296(19) Uani 1 1 d . U . . .
H5 H 1.9445 1.1732 1.2380 0.036 Uiso 1 1 calc R . . . .
O3 O 1.5186(15) 0.6945(11) 0.3405(10) 0.0438(18) Uani 1 1 d . U . . .
O5 O 1.2793(15) 0.5392(10) 0.1283(10) 0.0430(18) Uani 1 1 d . U . . .
O6 O 0.9034(14) 0.6316(10) 0.4841(9) 0.0377(19) Uani 1 1 d . U . . .
H6A H 0.8231 0.6940 0.4955 0.056 Uiso 1 1 d R . . . .
H6B H 0.8196 0.5383 0.4322 0.056 Uiso 1 1 d R . . . .
O4 O 1.5472(18) 0.6798(15) 0.1403(13) 0.063(3) Uani 1 1 d . U . . .
N5 N 1.4534(16) 0.6400(12) 0.2034(12) 0.0326(16) Uani 1 1 d . U . . .
O7 O 0.7979(15) 0.4513(10) 0.1758(12) 0.048(2) Uani 1 1 d . U . . .
H7A H 0.7390 0.3572 0.1132 0.072 Uiso 1 1 d R . . . .
H7B H 0.7334 0.5069 0.1843 0.072 Uiso 1 1 d 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
N4 C7 1.307(16) . ?
N4 C8 1.380(15) . ?
N4 Pb1 2.593(9) 1_656 ?
C7 H7 0.9300 . ?
C7 N2 1.347(14) . ?
C8 H8 0.9300 . ?
C8 N3 1.325(15) . ?
N3 N2 1.377(14) . ?
N2 C6 1.416(14) . ?
C2 C1 1.509(16) . ?
C2 C4 1.371(15) . ?
C2 C3 1.379(15) . ?
C1 O2 1.263(14) . ?
C1 O1 1.246(14) . ?
O1 Pb1 2.388(8) . ?
Pb1 N4 2.593(9) 1_454 ?
Pb1 O3 2.560(9) . ?
Pb1 O7 2.960(10) . ?
N1 C3 1.304(15) . ?
N1 C5 1.360(15) . ?
C4 H4 0.9300 . ?
C4 C6 1.394(15) . ?
C3 H3 0.9300 . ?
C6 C5 1.379(15) . ?
C5 H5 0.9300 . ?
O3 N5 1.238(13) . ?
O5 N5 1.283(14) . ?
O6 H6A 0.8945 . ?
O6 H6B 0.8826 . ?
O4 N5 1.203(13) . ?
O7 H7A 0.8569 . ?
O7 H7B 0.7584 . ?

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
C7 N4 C8 104.0(9) . . ?
C7 N4 Pb1 126.5(8) . 1_656 ?
C8 N4 Pb1 129.4(8) . 1_656 ?
N4 C7 H7 124.5 . . ?
N4 C7 N2 111.0(10) . . ?
N2 C7 H7 124.5 . . ?
N4 C8 H8 123.5 . . ?
N3 C8 N4 112.9(11) . . ?
N3 C8 H8 123.5 . . ?
C8 N3 N2 103.6(9) . . ?
C7 N2 N3 108.5(9) . . ?
C7 N2 C6 131.0(10) . . ?
N3 N2 C6 120.4(8) . . ?
C4 C2 C1 121.2(9) . . ?
C4 C2 C3 119.5(10) . . ?
C3 C2 C1 119.4(9) . . ?
O2 C1 C2 118.4(10) . . ?
O1 C1 C2 118.6(10) . . ?
O1 C1 O2 123.0(11) . . ?
C1 O1 Pb1 102.5(7) . . ?
N4 Pb1 O7 73.2(3) 1_454 . ?
O1 Pb1 N4 75.2(3) . 1_454 ?
O1 Pb1 O3 81.0(3) . . ?
O1 Pb1 O7 130.9(3) . . ?
O3 Pb1 N4 72.7(3) . 1_454 ?
O3 Pb1 O7 122.5(3) . . ?
C3 N1 C5 118.5(10) . . ?
C2 C4 H4 121.3 . . ?
C2 C4 C6 117.4(10) . . ?
C6 C4 H4 121.3 . . ?
C2 C3 H3 118.2 . . ?
N1 C3 C2 123.6(10) . . ?
N1 C3 H3 118.2 . . ?
C4 C6 N2 120.9(9) . . ?
C5 C6 N2 118.9(10) . . ?
C5 C6 C4 120.2(10) . . ?
N1 C5 C6 120.9(11) . . ?
N1 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
N5 O3 Pb1 104.1(7) . . ?
H6A O6 H6B 105.5 . . ?
O3 N5 O5 118.0(9) . . ?
O4 N5 O3 122.1(12) . . ?
O4 N5 O5 119.9(11) . . ?
Pb1 O7 H7A 125.9 . . ?
Pb1 O7 H7B 115.3 . . ?
H7A O7 H7B 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 C7 N2 N3 1.0(14) . . . . ?
N4 C7 N2 C6 179.6(11) . . . . ?
N4 C8 N3 N2 -0.5(14) . . . . ?
C7 N4 C8 N3 1.1(15) . . . . ?
C7 N2 C6 C4 0.1(17) . . . . ?
C7 N2 C6 C5 -177.6(11) . . . . ?
C8 N4 C7 N2 -1.3(14) . . . . ?
C8 N3 N2 C7 -0.3(13) . . . . ?
C8 N3 N2 C6 -179.0(10) . . . . ?
N3 N2 C6 C4 178.6(10) . . . . ?
N3 N2 C6 C5 0.8(15) . . . . ?
N2 C6 C5 N1 178.7(10) . . . . ?
C2 C1 O1 Pb1 -176.9(8) . . . . ?
C2 C4 C6 N2 -177.8(9) . . . . ?
C2 C4 C6 C5 -0.1(15) . . . . ?
C1 C2 C4 C6 179.6(10) . . . . ?
C1 C2 C3 N1 -179.0(11) . . . . ?
O2 C1 O1 Pb1 2.0(14) . . . . ?
Pb1 N4 C7 N2 175.7(7) 1_656 . . . ?
Pb1 N4 C8 N3 -175.7(8) 1_656 . . . ?
Pb1 O3 N5 O5 -5.2(11) . . . . ?
Pb1 O3 N5 O4 174.2(10) . . . . ?
C4 C2 C1 O2 -15.3(16) . . . . ?
C4 C2 C1 O1 163.8(11) . . . . ?
C4 C2 C3 N1 1.7(17) . . . . ?
C4 C6 C5 N1 0.9(17) . . . . ?
C3 C2 C1 O2 165.5(11) . . . . ?
C3 C2 C1 O1 -15.5(16) . . . . ?
C3 C2 C4 C6 -1.2(15) . . . . ?
C3 N1 C5 C6 -0.5(17) . . . . ?
C5 N1 C3 C2 -0.9(17) . . . . ?

_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_7
_database_code_depnum_ccdc_archive 'CCDC 1827768'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_audit_creation_date             2018-04-03
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.03.30 svn.r3494 for OlexSys, GUI svn.r5482)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H9 N4 O5 Zn, C4 H3 O2'
_chemical_formula_sum            'C16 H12 N4 O7 Zn'
_chemical_formula_weight         437.67
_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'
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'

_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                   9.0473(19)
_cell_length_b                   9.988(2)
_cell_length_c                   10.079(2)
_cell_angle_alpha                75.074(3)
_cell_angle_beta                 67.585(3)
_cell_angle_gamma                82.372(4)
_cell_volume                     813.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2103
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.677
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0565 before and 0.0322 after correction. The Ratio of minimum to maximum transmission is 0.8261. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4992
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.453
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3126
_reflns_number_total             3702
_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 V8.18C (?, 2016)'
_computing_data_collection       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 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         0.570
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.070
_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)+(0.0541P)²+0.5352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1098
_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) groups, All O(H,H) groups
2.a Riding coordinates:
 O5(H5)
2.b Rotating group:
 O4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C3(H3), C4(H4), C12(H12), C11(H11), C6(H6), C16(H16), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N4 N 0.1627(3) -0.2651(2) 0.7791(2) 0.0221(5) Uani 1 1 d . . . . .
C8 C 0.1556(3) -0.2201(3) 0.6461(3) 0.0233(5) Uani 1 1 d . . . . .
H8 H 0.0763 -0.1602 0.6237 0.028 Uiso 1 1 calc R . . . .
C7 C 0.2988(4) -0.3471(3) 0.7560(3) 0.0341(7) Uani 1 1 d . . . . .
H7 H 0.3354 -0.3926 0.8312 0.041 Uiso 1 1 calc R . . . .
Zn1 Zn -0.00511(4) 0.20253(3) 0.03684(3) 0.02307(12) Uani 1 1 d . . . . .
O4 O 0.1834(2) 0.3229(2) 0.0458(2) 0.0281(4) Uani 1 1 d . . . . .
H4A H 0.1477 0.4075 0.0552 0.042 Uiso 1 1 d GR . . . .
H4B H 0.2692 0.3293 -0.0349 0.042 Uiso 1 1 d GR . . . .
O3 O 0.1780(2) -0.0858(2) -0.0253(2) 0.0259(4) Uani 1 1 d . . . . .
O6 O 0.0997(3) 0.0440(2) 0.1417(2) 0.0271(4) Uani 1 1 d . . . . .
N2 N 0.2799(3) -0.2740(2) 0.5493(2) 0.0202(4) Uani 1 1 d . . . . .
O2 O 0.0788(3) 0.2688(2) -0.1850(2) 0.0348(5) Uani 1 1 d . . . . .
O1 O -0.1092(3) 0.4194(2) -0.0973(2) 0.0405(6) Uani 1 1 d . . . . .
N3 N 0.3735(3) -0.3563(3) 0.6194(3) 0.0359(6) Uani 1 1 d . . . . .
C3 C 0.2243(3) -0.1685(3) 0.3261(3) 0.0207(5) Uani 1 1 d . . . . .
H3 H 0.1314 -0.1253 0.3801 0.025 Uiso 1 1 calc R . . . .
C5 C 0.3219(3) -0.2515(3) 0.3937(3) 0.0196(5) Uani 1 1 d . . . . .
C2 C 0.2692(3) -0.1515(3) 0.1745(3) 0.0195(5) Uani 1 1 d . . . . .
C4 C 0.4089(4) -0.2194(3) 0.1006(3) 0.0307(7) Uani 1 1 d . . . . .
H4 H 0.4367 -0.2114 0.0001 0.037 Uiso 1 1 calc R . . . .
C1 C 0.1737(3) -0.0578(3) 0.0905(3) 0.0213(5) Uani 1 1 d . . . . .
C10 C -0.0036(4) 0.4433(3) -0.3579(3) 0.0257(6) Uani 1 1 d . . . . .
C9 C -0.0110(4) 0.3746(3) -0.2032(3) 0.0286(6) Uani 1 1 d . . . . .
N1 N 0.5055(3) -0.2955(3) 0.1659(3) 0.0369(7) Uani 1 1 d . . . . .
C12 C 0.1282(4) 0.4188(3) -0.4778(3) 0.0304(6) Uani 1 1 d . . . . .
H12 H 0.2144 0.3636 -0.4632 0.036 Uiso 1 1 calc R . . . .
C11 C -0.1314(4) 0.5234(3) -0.3800(3) 0.0309(6) Uani 1 1 d . . . . .
H11 H -0.2205 0.5390 -0.2996 0.037 Uiso 1 1 calc R . . . .
C6 C 0.4617(4) -0.3124(3) 0.3119(3) 0.0295(6) Uani 1 1 d . . . . .
H6 H 0.5269 -0.3665 0.3592 0.035 Uiso 1 1 calc R . . . .
O7 O 0.1308(3) 0.1266(3) 0.4379(2) 0.0376(5) Uani 1 1 d . . . . .
O5 O 0.3361(3) 0.1885(3) 0.2279(3) 0.0505(7) Uani 1 1 d . . . . .
H5 H 0.2965 0.2547 0.1819 0.076 Uiso 1 1 d R . . . .
C13 C 0.2722(4) 0.1296(3) 0.3686(3) 0.0290(6) Uani 1 1 d . . . . .
C16 C 0.3493(4) 0.0439(3) 0.5869(3) 0.0292(6) Uani 1 1 d . . . . .
H16 H 0.2489 0.0737 0.6442 0.035 Uiso 1 1 calc R . . . .
C15 C 0.5430(3) 0.0221(3) 0.3487(3) 0.0273(6) Uani 1 1 d . . . . .
H15 H 0.5710 0.0377 0.2473 0.033 Uiso 1 1 calc R . . . .
C14 C 0.3925(3) 0.0654(3) 0.4352(3) 0.0259(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N4 C8 1.323(3) . ?
N4 C7 1.361(4) . ?
N4 Zn1 2.051(2) 2_556 ?
C8 H8 0.9300 . ?
C8 N2 1.334(3) . ?
C7 H7 0.9300 . ?
C7 N3 1.304(4) . ?
Zn1 N4 2.051(2) 2_556 ?
Zn1 O4 2.253(2) . ?
Zn1 O3 2.125(2) 2 ?
Zn1 O6 2.0067(19) . ?
Zn1 O2 2.023(2) . ?
O4 H4A 0.8790 . ?
O4 H4B 0.8796 . ?
O3 Zn1 2.125(2) 2 ?
O3 C1 1.253(3) . ?
O6 C1 1.255(3) . ?
N2 N3 1.366(3) . ?
N2 C5 1.428(3) . ?
O2 C9 1.263(4) . ?
O1 C9 1.243(4) . ?
C3 H3 0.9300 . ?
C3 C5 1.380(4) . ?
C3 C2 1.393(3) . ?
C5 C6 1.382(4) . ?
C2 C4 1.388(4) . ?
C2 C1 1.508(3) . ?
C4 H4 0.9300 . ?
C4 N1 1.334(4) . ?
C10 C9 1.512(4) . ?
C10 C12 1.385(4) . ?
C10 C11 1.374(4) . ?
N1 C6 1.340(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.391(4) 2_564 ?
C11 C12 1.391(4) 2_564 ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
O7 C13 1.201(4) . ?
O5 H5 0.8285 . ?
O5 C13 1.314(4) . ?
C13 C14 1.482(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.376(4) 2_656 ?
C16 C14 1.390(4) . ?
C15 C16 1.376(4) 2_656 ?
C15 H15 0.9300 . ?
C15 C14 1.391(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N4 C7 103.5(2) . . ?
C8 N4 Zn1 124.11(19) . 2_556 ?
C7 N4 Zn1 132.15(18) . 2_556 ?
N4 C8 H8 125.3 . . ?
N4 C8 N2 109.5(2) . . ?
N2 C8 H8 125.3 . . ?
N4 C7 H7 122.9 . . ?
N3 C7 N4 114.3(2) . . ?
N3 C7 H7 122.9 . . ?
N4 Zn1 O4 88.17(9) 2_556 . ?
N4 Zn1 O3 93.20(8) 2_556 2 ?
O3 Zn1 O4 178.50(7) 2 . ?
O6 Zn1 N4 96.89(8) . 2_556 ?
O6 Zn1 O4 82.22(8) . . ?
O6 Zn1 O3 97.02(8) . 2 ?
O6 Zn1 O2 122.46(9) . . ?
O2 Zn1 N4 139.80(9) . 2_556 ?
O2 Zn1 O4 89.31(9) . . ?
O2 Zn1 O3 90.02(8) . 2 ?
Zn1 O4 H4A 111.1 . . ?
Zn1 O4 H4B 111.1 . . ?
H4A O4 H4B 107.8 . . ?
C1 O3 Zn1 124.40(18) . 2 ?
C1 O6 Zn1 125.09(17) . . ?
C8 N2 N3 109.8(2) . . ?
C8 N2 C5 128.7(2) . . ?
N3 N2 C5 121.5(2) . . ?
C9 O2 Zn1 101.91(18) . . ?
C7 N3 N2 102.9(2) . . ?
C5 C3 H3 121.0 . . ?
C5 C3 C2 118.0(2) . . ?
C2 C3 H3 121.0 . . ?
C3 C5 N2 120.1(2) . . ?
C3 C5 C6 120.6(2) . . ?
C6 C5 N2 119.3(2) . . ?
C3 C2 C1 121.6(2) . . ?
C4 C2 C3 118.1(2) . . ?
C4 C2 C1 120.3(2) . . ?
C2 C4 H4 118.2 . . ?
N1 C4 C2 123.6(3) . . ?
N1 C4 H4 118.2 . . ?
O3 C1 O6 125.8(3) . . ?
O3 C1 C2 117.8(2) . . ?
O6 C1 C2 116.4(2) . . ?
C12 C10 C9 120.0(3) . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 C12 119.8(2) . . ?
O2 C9 C10 118.5(3) . . ?
O1 C9 O2 121.8(3) . . ?
O1 C9 C10 119.6(3) . . ?
C4 N1 C6 118.2(3) . . ?
C10 C12 H12 120.0 . . ?
C10 C12 C11 120.0(3) . 2_564 ?
C11 C12 H12 120.0 2_564 . ?
C10 C11 C12 120.3(3) . 2_564 ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 2_564 . ?
C5 C6 H6 119.2 . . ?
N1 C6 C5 121.5(3) . . ?
N1 C6 H6 119.2 . . ?
C13 O5 H5 126.1 . . ?
O7 C13 O5 124.2(3) . . ?
O7 C13 C14 122.5(3) . . ?
O5 C13 C14 113.3(3) . . ?
C15 C16 H16 120.4 2_656 . ?
C15 C16 C14 119.3(3) 2_656 . ?
C14 C16 H16 120.4 . . ?
C16 C15 H15 120.0 2_656 . ?
C16 C15 C14 120.1(3) 2_656 . ?
C14 C15 H15 120.0 . . ?
C16 C14 C13 118.6(3) . . ?
C16 C14 C15 120.7(3) . . ?
C15 C14 C13 120.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 C8 N2 N3 -0.6(3) . . . . ?
N4 C8 N2 C5 -178.5(2) . . . . ?
N4 C7 N3 N2 0.4(4) . . . . ?
C8 N4 C7 N3 -0.8(4) . . . . ?
C8 N2 N3 C7 0.1(3) . . . . ?
C8 N2 C5 C3 -2.8(4) . . . . ?
C8 N2 C5 C6 176.6(3) . . . . ?
C7 N4 C8 N2 0.8(3) . . . . ?
Zn1 N4 C8 N2 176.36(18) 2_556 . . . ?
Zn1 N4 C7 N3 -175.8(2) 2_556 . . . ?
Zn1 O3 C1 O6 -86.5(3) 2 . . . ?
Zn1 O3 C1 C2 95.5(3) 2 . . . ?
Zn1 O6 C1 O3 -9.0(4) . . . . ?
Zn1 O6 C1 C2 169.00(17) . . . . ?
Zn1 O2 C9 O1 6.1(3) . . . . ?
Zn1 O2 C9 C10 -170.8(2) . . . . ?
N2 C5 C6 N1 179.3(3) . . . . ?
N3 N2 C5 C3 179.5(3) . . . . ?
N3 N2 C5 C6 -1.1(4) . . . . ?
C3 C5 C6 N1 -1.3(5) . . . . ?
C3 C2 C4 N1 -2.7(5) . . . . ?
C3 C2 C1 O3 -152.5(3) . . . . ?
C3 C2 C1 O6 29.3(4) . . . . ?
C5 N2 N3 C7 178.2(3) . . . . ?
C5 C3 C2 C4 0.2(4) . . . . ?
C5 C3 C2 C1 -177.3(2) . . . . ?
C2 C3 C5 N2 -179.0(2) . . . . ?
C2 C3 C5 C6 1.6(4) . . . . ?
C2 C4 N1 C6 3.1(5) . . . . ?
C4 C2 C1 O3 30.1(4) . . . . ?
C4 C2 C1 O6 -148.1(3) . . . . ?
C4 N1 C6 C5 -1.0(5) . . . . ?
C1 C2 C4 N1 174.9(3) . . . . ?
C9 C10 C12 C11 176.9(3) . . . 2_564 ?
C9 C10 C11 C12 -176.9(3) . . . 2_564 ?
C12 C10 C9 O2 -19.2(4) . . . . ?
C12 C10 C9 O1 163.9(3) . . . . ?
C12 C10 C11 C12 -0.8(5) . . . 2_564 ?
C11 C10 C9 O2 156.9(3) . . . . ?
C11 C10 C9 O1 -20.1(4) . . . . ?
C11 C10 C12 C11 0.8(5) . . . 2_564 ?
O7 C13 C14 C16 -22.6(5) . . . . ?
O7 C13 C14 C15 154.6(3) . . . . ?
O5 C13 C14 C16 157.7(3) . . . . ?
O5 C13 C14 C15 -25.1(4) . . . . ?
C16 C15 C14 C13 -176.6(3) 2_656 . . . ?
C16 C15 C14 C16 0.6(5) 2_656 . . . ?
C15 C16 C14 C13 176.7(3) 2_656 . . . ?
C15 C16 C14 C15 -0.5(5) 2_656 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
