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

data_1Zn
_database_code_depnum_ccdc_archive 'CCDC 1857661'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H14 N12 O4 Zn'
_chemical_formula_weight         575.82

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1548(4)
_cell_length_b                   10.8370(4)
_cell_length_c                   12.2962(5)
_cell_angle_alpha                91.7960(10)
_cell_angle_beta                 98.9090(10)
_cell_angle_gamma                112.9070(10)
_cell_volume                     1225.16(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    988
_cell_measurement_theta_min      3.840
_cell_measurement_theta_max      23.125

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.32
_exptl_absorpt_coefficient_mu    1.059
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25145
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.569
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5600
_reflns_number_gt                5344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0653P)²+1.0599P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5600
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.1057
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.80049(2) 0.23069(2) 0.93299(2) 0.02050(9) Uani 1 1 d . . . . .
C18 C 0.8976(3) 0.2633(3) 1.32201(19) 0.0375(5) Uani 1 1 d . . . . .
H18A H 0.828087 0.293840 1.290152 0.045 Uiso 1 1 calc R U . . .
O2 O 0.83504(16) 0.50137(17) 0.90162(15) 0.0353(4) Uani 1 1 d . . . . .
N9 N 1.3596(4) 0.0635(4) 1.5716(3) 0.0760(10) Uani 1 1 d . . . . .
O4 O 0.9687(3) 0.1329(2) 1.07431(15) 0.0494(5) Uani 1 1 d . . . . .
N12 N 0.7133(4) 0.3985(4) 1.5594(2) 0.0720(9) Uani 1 1 d . . . . .
N4 N 0.19535(18) 0.36927(16) 0.83458(16) 0.0263(4) Uani 1 1 d . . . . .
O3 O 0.84438(18) 0.25908(18) 1.09371(13) 0.0339(3) Uani 1 1 d . . . . .
N2 N 0.4791(2) 0.86248(18) 0.78354(18) 0.0355(4) Uani 1 1 d . . . . .
N1 N 0.56815(18) 0.81772(16) 0.84972(15) 0.0242(3) Uani 1 1 d . . . . .
N6 N -0.02747(18) 0.27680(17) 0.85834(15) 0.0269(4) Uani 1 1 d . . . . .
N10 N 0.8645(3) 0.3259(3) 1.50207(17) 0.0441(5) Uani 1 1 d . . . . .
O1 O 0.65326(17) 0.30010(16) 0.88606(15) 0.0348(4) Uani 1 1 d . . . . .
C6 C 0.3439(2) 0.45797(19) 0.84205(17) 0.0227(4) Uani 1 1 d . . . . .
C8 C 0.6841(2) 0.92171(19) 0.90400(18) 0.0269(4) Uani 1 1 d . . . . .
H8A H 0.760156 0.915572 0.953191 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5294(2) 0.67673(18) 0.85320(17) 0.0227(4) Uani 1 1 d . . . . .
C5 C 0.3825(2) 0.59514(19) 0.84231(17) 0.0237(4) Uani 1 1 d . . . . .
H5A H 0.312723 0.631475 0.835450 0.028 Uiso 1 1 calc R U . . .
N3 N 0.67350(18) 1.03476(16) 0.87670(15) 0.0264(3) Uani 1 1 d . . . . .
C10 C 0.0855(2) 0.39184(19) 0.86476(16) 0.0221(4) Uani 1 1 d . . . . .
H10A H 0.088299 0.475822 0.886886 0.026 Uiso 1 1 calc R U . . .
C21 C 0.7382(4) 0.3386(5) 1.4753(3) 0.0677(10) Uani 1 1 d . . . . .
H21A H 0.676777 0.309271 1.406828 0.081 Uiso 1 1 calc R U . . .
C7 C 0.4471(2) 0.40317(19) 0.85385(17) 0.0241(4) Uani 1 1 d . . . . .
H7A H 0.418725 0.310495 0.852935 0.029 Uiso 1 1 calc R U . . .
N8 N 1.2448(4) 0.0414(4) 1.3975(2) 0.0702(9) Uani 1 1 d . . . . .
C14 C 1.0687(3) 0.1654(2) 1.30350(19) 0.0346(5) Uani 1 1 d . . . . .
H14A H 1.115388 0.131252 1.259026 0.041 Uiso 1 1 calc R U . . .
C2 C 0.5929(2) 0.48749(19) 0.86702(16) 0.0220(4) Uani 1 1 d . . . . .
C13 C 0.9651(3) 0.2098(2) 1.25596(18) 0.0323(5) Uani 1 1 d . . . . .
C3 C 0.6360(2) 0.62614(19) 0.86620(17) 0.0240(4) Uani 1 1 d . . . . .
H3A H 0.733721 0.683109 0.874176 0.029 Uiso 1 1 calc R U . . .
N11 N 0.9254(3) 0.3788(3) 1.60812(19) 0.0579(7) Uani 1 1 d . . . . .
N5 N 0.1528(3) 0.2352(2) 0.8062(3) 0.0605(8) Uani 1 1 d . . . . .
C9 C 0.5465(2) 0.9933(2) 0.8028(2) 0.0334(5) Uani 1 1 d . . . . .
H9A H 0.510942 1.052493 0.769044 0.040 Uiso 1 1 calc R U . . .
C1 C 0.7050(2) 0.4281(2) 0.88605(16) 0.0239(4) Uani 1 1 d . . . . .
C11 C 0.0191(3) 0.1851(2) 0.8219(3) 0.0573(9) Uani 1 1 d . . . . .
H11A H -0.039482 0.093499 0.809161 0.069 Uiso 1 1 calc R U . . .
N7 N 1.2053(3) 0.1201(3) 1.46356(19) 0.0452(5) Uani 1 1 d . . . . .
C17 C 0.9345(3) 0.2708(3) 1.4357(2) 0.0377(5) Uani 1 1 d . . . . .
C16 C 1.0369(3) 0.2249(3) 1.48531(19) 0.0404(5) Uani 1 1 d . . . . .
H16A H 1.060444 0.229556 1.561920 0.048 Uiso 1 1 calc R U . . .
C12 C 0.9251(3) 0.1989(2) 1.13166(18) 0.0322(4) Uani 1 1 d . . . . .
C15 C 1.1032(3) 0.1718(3) 1.4176(2) 0.0371(5) Uani 1 1 d . . . . .
C20 C 1.3362(4) 0.0122(5) 1.4667(3) 0.0721(11) Uani 1 1 d . . . . .
H20A H 1.382412 -0.040935 1.444719 0.087 Uiso 1 1 calc R U . . .
C22 C 0.8302(4) 0.4214(4) 1.6372(3) 0.0620(9) Uani 1 1 d . . . . .
H22A H 0.843044 0.464467 1.707001 0.074 Uiso 1 1 calc R U . . .
C19 C 1.2713(4) 0.1270(4) 1.5669(3) 0.0686(10) Uani 1 1 d . . . . .
H19A H 1.257264 0.170483 1.627703 0.082 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9415(15) . ?
Zn1 O3 1.9445(16) . ?
Zn1 N6 1.9975(17) 1_655 ?
Zn1 N3 2.0372(17) 1_545 ?
C18 C17 1.382(3) . ?
C18 C13 1.385(3) . ?
C18 H18A 0.9300 . ?
O2 C1 1.227(3) . ?
N9 C19 1.322(4) . ?
N9 C20 1.337(5) . ?
O4 C12 1.232(3) . ?
N12 C21 1.313(4) . ?
N12 C22 1.338(5) . ?
N4 C10 1.333(2) . ?
N4 N5 1.361(2) . ?
N4 C6 1.425(2) . ?
O3 C12 1.277(3) . ?
N2 C9 1.306(3) . ?
N2 N1 1.362(2) . ?
N1 C8 1.333(3) . ?
N1 C4 1.426(2) . ?
N6 C10 1.315(3) . ?
N6 C11 1.348(3) . ?
N10 C21 1.335(4) . ?
N10 N11 1.356(3) . ?
N10 C17 1.416(3) . ?
O1 C1 1.278(3) . ?
C6 C7 1.384(3) . ?
C6 C5 1.382(3) . ?
C8 N3 1.320(3) . ?
C8 H8A 0.9300 . ?
C4 C3 1.383(3) . ?
C4 C5 1.389(3) . ?
C5 H5A 0.9300 . ?
N3 C9 1.361(3) . ?
C10 H10A 0.9300 . ?
C21 H21A 0.9300 . ?
C7 C2 1.385(3) . ?
C7 H7A 0.9300 . ?
N8 C20 1.299(4) . ?
N8 N7 1.368(4) . ?
C14 C13 1.379(3) . ?
C14 C15 1.385(3) . ?
C14 H14A 0.9300 . ?
C2 C3 1.393(3) . ?
C2 C1 1.504(2) . ?
C13 C12 1.508(3) . ?
C3 H3A 0.9300 . ?
N11 C22 1.311(4) . ?
N5 C11 1.300(3) . ?
C9 H9A 0.9300 . ?
C11 H11A 0.9300 . ?
N7 C19 1.327(4) . ?
N7 C15 1.414(3) . ?
C17 C16 1.388(3) . ?
C16 C15 1.387(3) . ?
C16 H16A 0.9300 . ?
C20 H20A 0.9300 . ?
C22 H22A 0.9300 . ?
C19 H19A 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
O1 Zn1 O3 106.47(7) . . ?
O1 Zn1 N6 120.24(8) . 1_655 ?
O3 Zn1 N6 115.48(7) . 1_655 ?
O1 Zn1 N3 96.18(7) . 1_545 ?
O3 Zn1 N3 112.13(7) . 1_545 ?
N6 Zn1 N3 104.67(7) 1_655 1_545 ?
C17 C18 C13 119.3(2) . . ?
C17 C18 H18A 120.4 . . ?
C13 C18 H18A 120.4 . . ?
C19 N9 C20 102.4(3) . . ?
C21 N12 C22 103.0(3) . . ?
C10 N4 N5 109.61(17) . . ?
C10 N4 C6 130.06(17) . . ?
N5 N4 C6 119.77(17) . . ?
C12 O3 Zn1 110.13(14) . . ?
C9 N2 N1 102.92(17) . . ?
C8 N1 N2 110.18(16) . . ?
C8 N1 C4 129.95(17) . . ?
N2 N1 C4 119.87(16) . . ?
C10 N6 C11 103.84(18) . . ?
C10 N6 Zn1 129.20(14) . 1_455 ?
C11 N6 Zn1 123.64(16) . 1_455 ?
C21 N10 N11 109.3(2) . . ?
C21 N10 C17 129.0(2) . . ?
N11 N10 C17 121.7(2) . . ?
C1 O1 Zn1 113.35(13) . . ?
C7 C6 C5 121.65(18) . . ?
C7 C6 N4 118.09(17) . . ?
C5 C6 N4 120.20(17) . . ?
N3 C8 N1 109.05(17) . . ?
N3 C8 H8A 125.5 . . ?
N1 C8 H8A 125.5 . . ?
C3 C4 C5 122.64(17) . . ?
C3 C4 N1 120.12(17) . . ?
C5 C4 N1 117.24(17) . . ?
C6 C5 C4 117.51(17) . . ?
C6 C5 H5A 121.2 . . ?
C4 C5 H5A 121.2 . . ?
C8 N3 C9 104.08(17) . . ?
C8 N3 Zn1 131.41(14) . 1_565 ?
C9 N3 Zn1 124.38(14) . 1_565 ?
N6 C10 N4 109.35(17) . . ?
N6 C10 H10A 125.3 . . ?
N4 C10 H10A 125.3 . . ?
N12 C21 N10 110.2(3) . . ?
N12 C21 H21A 124.9 . . ?
N10 C21 H21A 124.9 . . ?
C6 C7 C2 119.44(17) . . ?
C6 C7 H7A 120.3 . . ?
C2 C7 H7A 120.3 . . ?
C20 N8 N7 102.6(3) . . ?
C13 C14 C15 119.9(2) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C7 C2 C3 120.60(17) . . ?
C7 C2 C1 119.22(17) . . ?
C3 C2 C1 120.16(17) . . ?
C14 C13 C18 120.2(2) . . ?
C14 C13 C12 119.6(2) . . ?
C18 C13 C12 120.2(2) . . ?
C4 C3 C2 118.14(17) . . ?
C4 C3 H3A 120.9 . . ?
C2 C3 H3A 120.9 . . ?
C22 N11 N10 102.1(3) . . ?
C11 N5 N4 102.77(19) . . ?
N2 C9 N3 113.76(18) . . ?
N2 C9 H9A 123.1 . . ?
N3 C9 H9A 123.1 . . ?
O2 C1 O1 124.83(18) . . ?
O2 C1 C2 120.36(18) . . ?
O1 C1 C2 114.80(17) . . ?
N5 C11 N6 114.4(2) . . ?
N5 C11 H11A 122.8 . . ?
N6 C11 H11A 122.8 . . ?
C19 N7 N8 108.4(2) . . ?
C19 N7 C15 131.6(3) . . ?
N8 N7 C15 119.8(2) . . ?
C18 C17 C16 121.5(2) . . ?
C18 C17 N10 118.6(2) . . ?
C16 C17 N10 119.9(2) . . ?
C15 C16 C17 118.2(2) . . ?
C15 C16 H16A 120.9 . . ?
C17 C16 H16A 120.9 . . ?
O4 C12 O3 124.7(2) . . ?
O4 C12 C13 119.4(2) . . ?
O3 C12 C13 115.90(19) . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 N7 120.6(2) . . ?
C14 C15 N7 118.5(2) . . ?
N8 C20 N9 115.7(3) . . ?
N8 C20 H20A 122.2 . . ?
N9 C20 H20A 122.2 . . ?
N11 C22 N12 115.3(3) . . ?
N11 C22 H22A 122.3 . . ?
N12 C22 H22A 122.3 . . ?
N9 C19 N7 110.8(3) . . ?
N9 C19 H19A 124.6 . . ?
N7 C19 H19A 124.6 . . ?

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
C9 N2 N1 C8 -0.7(3) . . . . ?
C9 N2 N1 C4 178.9(2) . . . . ?
C10 N4 C6 C7 150.9(2) . . . . ?
N5 N4 C6 C7 -19.5(3) . . . . ?
C10 N4 C6 C5 -26.3(3) . . . . ?
N5 N4 C6 C5 163.3(2) . . . . ?
N2 N1 C8 N3 0.8(3) . . . . ?
C4 N1 C8 N3 -178.8(2) . . . . ?
C8 N1 C4 C3 -35.3(3) . . . . ?
N2 N1 C4 C3 145.2(2) . . . . ?
C8 N1 C4 C5 145.2(2) . . . . ?
N2 N1 C4 C5 -34.4(3) . . . . ?
C7 C6 C5 C4 1.0(3) . . . . ?
N4 C6 C5 C4 178.07(19) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
N1 C4 C5 C6 177.97(18) . . . . ?
N1 C8 N3 C9 -0.6(3) . . . . ?
N1 C8 N3 Zn1 175.38(15) . . . 1_565 ?
C11 N6 C10 N4 -0.7(3) . . . . ?
Zn1 N6 C10 N4 158.93(15) 1_455 . . . ?
N5 N4 C10 N6 0.7(3) . . . . ?
C6 N4 C10 N6 -170.5(2) . . . . ?
C22 N12 C21 N10 0.3(5) . . . . ?
N11 N10 C21 N12 0.2(5) . . . . ?
C17 N10 C21 N12 -178.2(3) . . . . ?
C5 C6 C7 C2 0.4(3) . . . . ?
N4 C6 C7 C2 -176.71(18) . . . . ?
C6 C7 C2 C3 -1.3(3) . . . . ?
C6 C7 C2 C1 176.67(18) . . . . ?
C15 C14 C13 C18 1.3(4) . . . . ?
C15 C14 C13 C12 -178.3(2) . . . . ?
C17 C18 C13 C14 -0.4(4) . . . . ?
C17 C18 C13 C12 179.2(2) . . . . ?
C5 C4 C3 C2 0.8(3) . . . . ?
N1 C4 C3 C2 -178.79(18) . . . . ?
C7 C2 C3 C4 0.7(3) . . . . ?
C1 C2 C3 C4 -177.24(18) . . . . ?
C21 N10 N11 C22 -0.6(4) . . . . ?
C17 N10 N11 C22 178.0(3) . . . . ?
C10 N4 N5 C11 -0.4(4) . . . . ?
C6 N4 N5 C11 171.9(3) . . . . ?
N1 N2 C9 N3 0.3(3) . . . . ?
C8 N3 C9 N2 0.1(3) . . . . ?
Zn1 N3 C9 N2 -176.17(17) 1_565 . . . ?
Zn1 O1 C1 O2 7.8(3) . . . . ?
Zn1 O1 C1 C2 -171.15(13) . . . . ?
C7 C2 C1 O2 -177.6(2) . . . . ?
C3 C2 C1 O2 0.4(3) . . . . ?
C7 C2 C1 O1 1.4(3) . . . . ?
C3 C2 C1 O1 179.41(19) . . . . ?
N4 N5 C11 N6 0.0(4) . . . . ?
C10 N6 C11 N5 0.4(4) . . . . ?
Zn1 N6 C11 N5 -160.6(3) 1_455 . . . ?
C20 N8 N7 C19 -2.5(5) . . . . ?
C20 N8 N7 C15 -179.3(3) . . . . ?
C13 C18 C17 C16 -0.6(4) . . . . ?
C13 C18 C17 N10 179.9(3) . . . . ?
C21 N10 C17 C18 21.2(5) . . . . ?
N11 N10 C17 C18 -157.1(3) . . . . ?
C21 N10 C17 C16 -158.3(4) . . . . ?
N11 N10 C17 C16 23.4(4) . . . . ?
C18 C17 C16 C15 0.6(4) . . . . ?
N10 C17 C16 C15 -179.9(3) . . . . ?
Zn1 O3 C12 O4 0.2(3) . . . . ?
Zn1 O3 C12 C13 -178.68(16) . . . . ?
C14 C13 C12 O4 10.7(4) . . . . ?
C18 C13 C12 O4 -168.9(3) . . . . ?
C14 C13 C12 O3 -170.4(2) . . . . ?
C18 C13 C12 O3 10.0(3) . . . . ?
C17 C16 C15 C14 0.3(4) . . . . ?
C17 C16 C15 N7 -178.2(3) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C13 C14 C15 N7 177.3(2) . . . . ?
C19 N7 C15 C16 -10.7(5) . . . . ?
N8 N7 C15 C16 165.2(3) . . . . ?
C19 N7 C15 C14 170.7(4) . . . . ?
N8 N7 C15 C14 -13.4(4) . . . . ?
N7 N8 C20 N9 0.4(5) . . . . ?
C19 N9 C20 N8 1.8(6) . . . . ?
N10 N11 C22 N12 0.8(5) . . . . ?
C21 N12 C22 N11 -0.7(5) . . . . ?
C20 N9 C19 N7 -3.4(5) . . . . ?
N8 N7 C19 N9 3.9(5) . . . . ?
C15 N7 C19 N9 -179.9(3) . . . . ?

_refine_diff_density_max         1.586
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_6Zn
_database_code_depnum_ccdc_archive 'CCDC 1857666'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H7 N7 O5 Zn'
_chemical_formula_weight         382.61

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.713(3)
_cell_length_b                   6.9055(16)
_cell_length_c                   18.844(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.097(4)
_cell_angle_gamma                90
_cell_volume                     1372.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    846
_cell_measurement_theta_min      3.964
_cell_measurement_theta_max      23.556

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.833
_shelx_estimated_absorpt_T_min   0.628
_shelx_estimated_absorpt_T_max   0.689
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7188
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.047
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2693
_reflns_number_gt                2032
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+0.1970P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2693
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.42733(4) 0.97197(6) 0.16857(2) 0.03407(16) Uani 1 1 d . . . . .
N1 N 0.5496(3) 0.8711(4) 0.10611(15) 0.0356(7) Uani 1 1 d . . . . .
N6 N 0.9770(3) 0.6077(4) -0.22897(14) 0.0329(6) Uani 1 1 d . . . . .
N4 N 0.9917(2) 0.6818(4) -0.11603(13) 0.0280(6) Uani 1 1 d . . . . .
C10 C 0.9120(3) 0.6342(5) -0.17619(16) 0.0306(7) Uani 1 1 d . . . . .
H10A H 0.8246 0.6217 -0.1803 0.037 Uiso 1 1 calc R U . . .
N2 N 0.7126(2) 0.7827(4) 0.05897(14) 0.0326(7) Uani 1 1 d . . . . .
C9 C 1.1743(3) 0.8641(5) 0.13252(18) 0.0340(8) Uani 1 1 d . . . . .
C6 C 1.0757(3) 0.7631(4) 0.00727(16) 0.0280(7) Uani 1 1 d . . . . .
H6A H 1.1563 0.7610 -0.0047 0.034 Uiso 1 1 calc R U . . .
C5 C 1.0604(3) 0.8077(4) 0.07737(16) 0.0278(7) Uani 1 1 d . . . . .
C3 C 0.8372(3) 0.7695(5) 0.04196(17) 0.0288(7) Uani 1 1 d . . . . .
C4 C 0.9402(3) 0.8094(5) 0.09513(17) 0.0305(7) Uani 1 1 d . . . . .
H4A H 0.9291 0.8369 0.1419 0.037 Uiso 1 1 calc R U . . .
C7 C 0.9709(3) 0.7222(4) -0.04445(16) 0.0264(7) Uani 1 1 d . . . . .
O4 O 0.6043(3) 1.2349(5) 0.21391(18) 0.0697(9) Uani 1 1 d . . . . .
N3 N 0.6156(3) 0.6706(5) 0.02609(18) 0.0532(9) Uani 1 1 d . . . . .
O3 O 0.4089(3) 1.2600(4) 0.15945(14) 0.0552(8) Uani 1 1 d . . . . .
O1 O 1.1639(3) 0.9037(5) 0.19379(14) 0.0698(9) Uani 1 1 d . . . . .
N5 N 1.1133(3) 0.6902(5) -0.12953(15) 0.0430(8) Uani 1 1 d . . . . .
C11 C 1.0984(3) 0.6436(6) -0.19747(18) 0.0425(9) Uani 1 1 d . . . . .
H11A H 1.1658 0.6357 -0.2224 0.051 Uiso 1 1 calc R U . . .
C1 C 0.6715(3) 0.9002(5) 0.10621(18) 0.0374(8) Uani 1 1 d . . . . .
H1A H 0.7215 0.9898 0.1351 0.045 Uiso 1 1 calc R U . . .
N7 N 0.5133(4) 1.3422(5) 0.18934(19) 0.0590(10) Uani 1 1 d . . . . .
C2 C 0.5203(4) 0.7276(6) 0.0561(2) 0.0527(11) Uani 1 1 d . . . . .
H2A H 0.4394 0.6747 0.0443 0.063 Uiso 1 1 calc R U . . .
O5 O 0.5210(5) 1.5174(5) 0.1938(2) 0.1064(15) Uani 1 1 d . . . . .
O2 O 1.2779(2) 0.8723(4) 0.10793(13) 0.0508(7) Uani 1 1 d . . . . .
C8 C 0.8494(3) 0.7237(4) -0.02809(17) 0.0291(7) Uani 1 1 d . . . . .
H8A H 0.7789 0.6951 -0.0628 0.035 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.924(2) 1_455 ?
Zn1 N6 1.988(3) 4_576 ?
Zn1 O3 2.003(3) . ?
Zn1 N1 2.032(3) . ?
N1 C1 1.320(4) . ?
N1 C2 1.365(4) . ?
N6 C10 1.323(4) . ?
N6 C11 1.354(4) . ?
N6 Zn1 1.988(3) 4_675 ?
N4 C10 1.335(4) . ?
N4 N5 1.372(4) . ?
N4 C7 1.433(4) . ?
C10 H10A 0.9300 . ?
N2 C1 1.335(4) . ?
N2 N3 1.355(4) . ?
N2 C3 1.429(4) . ?
C9 O1 1.210(4) . ?
C9 O2 1.277(4) . ?
C9 C5 1.509(4) . ?
C6 C7 1.381(4) . ?
C6 C5 1.394(4) . ?
C6 H6A 0.9300 . ?
C5 C4 1.386(4) . ?
C3 C4 1.382(4) . ?
C3 C8 1.386(4) . ?
C4 H4A 0.9300 . ?
C7 C8 1.389(4) . ?
O4 N7 1.248(5) . ?
N3 C2 1.312(5) . ?
O3 N7 1.292(5) . ?
N5 C11 1.302(4) . ?
C11 H11A 0.9300 . ?
C1 H1A 0.9300 . ?
N7 O5 1.214(4) . ?
C2 H2A 0.9300 . ?
O2 Zn1 1.924(2) 1_655 ?
C8 H8A 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
O2 Zn1 N6 122.07(12) 1_455 4_576 ?
O2 Zn1 O3 104.20(12) 1_455 . ?
N6 Zn1 O3 111.32(11) 4_576 . ?
O2 Zn1 N1 95.00(11) 1_455 . ?
N6 Zn1 N1 112.19(12) 4_576 . ?
O3 Zn1 N1 110.77(12) . . ?
C1 N1 C2 102.7(3) . . ?
C1 N1 Zn1 133.2(2) . . ?
C2 N1 Zn1 123.7(2) . . ?
C10 N6 C11 103.7(3) . . ?
C10 N6 Zn1 133.0(2) . 4_675 ?
C11 N6 Zn1 123.3(2) . 4_675 ?
C10 N4 N5 109.9(3) . . ?
C10 N4 C7 131.7(3) . . ?
N5 N4 C7 118.4(3) . . ?
N6 C10 N4 109.3(3) . . ?
N6 C10 H10A 125.4 . . ?
N4 C10 H10A 125.4 . . ?
C1 N2 N3 109.6(3) . . ?
C1 N2 C3 128.2(3) . . ?
N3 N2 C3 122.2(3) . . ?
O1 C9 O2 124.6(3) . . ?
O1 C9 C5 121.1(3) . . ?
O2 C9 C5 114.3(3) . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 C9 120.3(3) . . ?
C6 C5 C9 119.6(3) . . ?
C4 C3 C8 122.6(3) . . ?
C4 C3 N2 118.9(3) . . ?
C8 C3 N2 118.4(3) . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C6 C7 C8 121.3(3) . . ?
C6 C7 N4 117.5(3) . . ?
C8 C7 N4 121.1(3) . . ?
C2 N3 N2 102.9(3) . . ?
N7 O3 Zn1 109.6(3) . . ?
C11 N5 N4 102.4(3) . . ?
N5 C11 N6 114.8(3) . . ?
N5 C11 H11A 122.6 . . ?
N6 C11 H11A 122.6 . . ?
N1 C1 N2 110.4(3) . . ?
N1 C1 H1A 124.8 . . ?
N2 C1 H1A 124.8 . . ?
O5 N7 O4 121.8(5) . . ?
O5 N7 O3 120.8(5) . . ?
O4 N7 O3 117.4(4) . . ?
N3 C2 N1 114.4(3) . . ?
N3 C2 H2A 122.8 . . ?
N1 C2 H2A 122.8 . . ?
C9 O2 Zn1 119.1(2) . 1_655 ?
C3 C8 C7 117.5(3) . . ?
C3 C8 H8A 121.3 . . ?
C7 C8 H8A 121.3 . . ?

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_5Zn
_database_code_depnum_ccdc_archive 'CCDC 1857665'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H14 Cl2 N12 O4 Zn2'
_chemical_formula_weight         712.09

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   6.0986(10)
_cell_length_b                   15.190(3)
_cell_length_c                   13.895(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.349(5)
_cell_angle_gamma                90
_cell_volume                     1266.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1022
_cell_measurement_theta_min      5.122
_cell_measurement_theta_max      24.320

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    2.164
_shelx_estimated_absorpt_T_min   0.463
_shelx_estimated_absorpt_T_max   0.563
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22374
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.981
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2900
_reflns_number_gt                2651
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0925P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0114(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2900
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.27235(3) 0.47798(2) 0.79190(2) 0.02105(13) Uani 1 1 d . . . . .
Cl1 Cl 0.03042(8) 0.42224(4) 0.87444(4) 0.03738(16) Uani 1 1 d . . . . .
O2 O 0.7927(3) 0.46424(10) 0.33644(11) 0.0343(3) Uani 1 1 d . . . . .
N4 N 0.7247(2) 0.33605(10) 0.66624(10) 0.0223(3) Uani 1 1 d . . . . .
N1 N 1.3406(2) 0.18004(10) 0.56599(10) 0.0221(3) Uani 1 1 d . . . . .
O1 O 1.0993(3) 0.40352(12) 0.30028(12) 0.0475(4) Uani 1 1 d . . . . .
N6 N 0.4896(3) 0.39040(10) 0.75045(11) 0.0253(3) Uani 1 1 d . . . . .
N3 N 1.5487(3) 0.06856(10) 0.61922(11) 0.0251(3) Uani 1 1 d . . . . .
C5 C 1.0365(3) 0.25985(11) 0.61881(12) 0.0231(3) Uani 1 1 d . . . . .
H5A H 1.0535 0.2266 0.6759 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8733(3) 0.32407(11) 0.59864(12) 0.0214(3) Uani 1 1 d . . . . .
N2 N 1.5021(2) 0.17767(10) 0.50954(11) 0.0284(3) Uani 1 1 d . . . . .
C6 C 1.1734(3) 0.24720(11) 0.55052(12) 0.0213(3) Uani 1 1 d . . . . .
C8 C 1.3699(3) 0.11421(12) 0.63087(14) 0.0252(4) Uani 1 1 d . . . . .
H8A H 1.2798 0.1024 0.6767 0.030 Uiso 1 1 calc R U . . .
C7 C 1.1524(3) 0.29781(12) 0.46605(13) 0.0259(4) Uani 1 1 d . . . . .
H7A H 1.2485 0.2890 0.4220 0.031 Uiso 1 1 calc R U . . .
N5 N 0.6932(3) 0.27099(11) 0.73040(12) 0.0297(4) Uani 1 1 d . . . . .
C2 C 0.9875(3) 0.36141(12) 0.44794(12) 0.0236(3) Uani 1 1 d . . . . .
C9 C 1.6229(3) 0.10963(13) 0.54422(14) 0.0273(4) Uani 1 1 d . . . . .
H9A H 1.7476 0.0911 0.5198 0.033 Uiso 1 1 calc R U . . .
C3 C 0.8435(3) 0.37443(12) 0.51411(13) 0.0248(4) Uani 1 1 d . . . . .
H3A H 0.7299 0.4160 0.5018 0.030 Uiso 1 1 calc R U . . .
C11 C 0.6038(3) 0.40663(12) 0.68039(13) 0.0268(4) Uani 1 1 d . . . . .
H11A H 0.6007 0.4593 0.6460 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5513(3) 0.30715(13) 0.77919(14) 0.0297(4) Uani 1 1 d . . . . .
H10A H 0.4976 0.2783 0.8292 0.036 Uiso 1 1 calc R U . . .
C1 C 0.9615(3) 0.41297(12) 0.35365(13) 0.0264(4) 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 O2 1.9630(14) 3_666 ?
Zn1 N3 2.0309(15) 2_756 ?
Zn1 N6 2.0324(15) . ?
Zn1 Cl1 2.1948(6) . ?
O2 C1 1.279(2) . ?
O2 Zn1 1.9630(14) 3_666 ?
N4 C11 1.335(2) . ?
N4 N5 1.367(2) . ?
N4 C4 1.429(2) . ?
N1 C8 1.337(2) . ?
N1 N2 1.365(2) . ?
N1 C6 1.431(2) . ?
O1 C1 1.225(2) . ?
N6 C11 1.318(2) . ?
N6 C10 1.359(2) . ?
N3 C8 1.326(2) . ?
N3 C9 1.360(2) . ?
N3 Zn1 2.0309(15) 2_746 ?
C5 C6 1.385(2) . ?
C5 C4 1.386(2) . ?
C4 C3 1.386(2) . ?
N2 C9 1.310(2) . ?
C6 C7 1.390(2) . ?
C7 C2 1.385(2) . ?
N5 C10 1.312(2) . ?
C2 C3 1.395(2) . ?
C2 C1 1.510(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
O2 Zn1 N3 104.37(7) 3_666 2_756 ?
O2 Zn1 N6 94.06(6) 3_666 . ?
N3 Zn1 N6 108.02(7) 2_756 . ?
O2 Zn1 Cl1 127.03(5) 3_666 . ?
N3 Zn1 Cl1 106.37(5) 2_756 . ?
N6 Zn1 Cl1 115.42(5) . . ?
C1 O2 Zn1 117.81(13) . 3_666 ?
C11 N4 N5 109.78(14) . . ?
C11 N4 C4 129.12(15) . . ?
N5 N4 C4 121.09(14) . . ?
C8 N1 N2 110.17(14) . . ?
C8 N1 C6 129.77(15) . . ?
N2 N1 C6 120.05(14) . . ?
C11 N6 C10 103.64(15) . . ?
C11 N6 Zn1 123.00(13) . . ?
C10 N6 Zn1 133.33(13) . . ?
C8 N3 C9 104.33(15) . . ?
C8 N3 Zn1 130.06(13) . 2_746 ?
C9 N3 Zn1 124.09(12) . 2_746 ?
C6 C5 C4 117.29(15) . . ?
C3 C4 C5 122.67(15) . . ?
C3 C4 N4 118.99(16) . . ?
C5 C4 N4 118.30(15) . . ?
C9 N2 N1 103.02(14) . . ?
C5 C6 C7 121.78(16) . . ?
C5 C6 N1 119.79(15) . . ?
C7 C6 N1 118.43(15) . . ?
N3 C8 N1 108.78(15) . . ?
C2 C7 C6 119.54(17) . . ?
C10 N5 N4 102.54(15) . . ?
C7 C2 C3 120.13(16) . . ?
C7 C2 C1 118.61(16) . . ?
C3 C2 C1 121.21(16) . . ?
N2 C9 N3 113.69(16) . . ?
C4 C3 C2 118.56(16) . . ?
N6 C11 N4 109.72(16) . . ?
N5 C10 N6 114.30(17) . . ?
O1 C1 O2 125.10(18) . . ?
O1 C1 C2 119.22(17) . . ?
O2 C1 C2 115.68(16) . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_2Cd
_database_code_depnum_ccdc_archive 'CCDC 1857662'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H14 Cd N12 O4'
_chemical_formula_weight         622.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.174(8)
_cell_length_b                   11.395(9)
_cell_length_c                   10.554(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.254(13)
_cell_angle_gamma                90
_cell_volume                     1082.1(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1239
_cell_measurement_theta_min      3.844
_cell_measurement_theta_max      22.312

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.073
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5676
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.264
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2106
_reflns_number_gt                1733
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+0.8227P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2106
_refine_ls_number_parameters     187
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 0.0000 0.02591(13) Uani 1 2 d S . P . .
N4 N 1.1666(3) 0.7117(2) 0.4662(2) 0.0297(6) Uani 1 1 d . . . . .
C3 C 0.8521(3) 0.6202(3) 0.6126(3) 0.0273(6) Uani 1 1 d . . . . .
N6 N 1.3680(3) 0.8178(3) 0.4887(3) 0.0398(7) Uani 1 1 d . . . . .
C6 C 0.9253(3) 0.6312(3) 0.3707(3) 0.0278(6) Uani 1 1 d . . . . .
H6A H 0.9504 0.6356 0.2896 0.033 Uiso 1 1 calc R U . . .
C5 C 1.0256(3) 0.6655(3) 0.4799(3) 0.0278(7) Uani 1 1 d . . . . .
C7 C 0.7866(3) 0.5903(3) 0.3840(3) 0.0303(7) Uani 1 1 d . . . . .
N3 N 0.8132(3) 0.6084(2) 0.7364(2) 0.0281(6) Uani 1 1 d . . . . .
N1 N 0.6849(3) 0.5846(3) 0.8883(2) 0.0380(7) Uani 1 1 d . . . . .
C8 C 0.7499(3) 0.5857(3) 0.5050(3) 0.0332(7) Uani 1 1 d . . . . .
H8A H 0.6564 0.5594 0.5139 0.040 Uiso 1 1 calc R U . . .
N2 N 0.9157(3) 0.5840(3) 0.8452(2) 0.0358(6) Uani 1 1 d . . . . .
C2 C 0.6777(4) 0.6084(3) 0.7653(3) 0.0371(8) Uani 1 1 d . . . . .
H2A H 0.5901 0.6231 0.7064 0.045 Uiso 1 1 calc R U . . .
C1 C 0.8325(4) 0.5711(3) 0.9327(3) 0.0366(8) Uani 1 1 d . . . . .
H1A H 0.8723 0.5540 1.0186 0.044 Uiso 1 1 calc R U . . .
C4 C 0.9911(3) 0.6599(3) 0.6021(3) 0.0289(7) Uani 1 1 d . . . . .
H4A H 1.0598 0.6824 0.6749 0.035 Uiso 1 1 calc R U . . .
N5 N 1.2344(3) 0.6782(3) 0.3671(3) 0.0394(7) Uani 1 1 d . . . . .
C9 C 1.2484(4) 0.7939(3) 0.5363(3) 0.0354(7) Uani 1 1 d . . . . .
H9A H 1.2247 0.8296 0.6089 0.043 Uiso 1 1 calc R U . . .
C10 C 1.3539(4) 0.7439(3) 0.3866(3) 0.0425(8) Uani 1 1 d . . . . .
H10A H 1.4241 0.7401 0.3339 0.051 Uiso 1 1 calc R U . . .
O2 O 0.6775(4) 0.5697(4) 0.1649(3) 0.0805(11) Uani 1 1 d . . . . .
C11 C 0.6787(4) 0.5410(5) 0.2705(4) 0.0591(12) Uani 1 1 d . . . . .
O1 O 0.5328(10) 0.5677(12) 0.2741(9) 0.137(3) Uani 0.5 1 d . U P A 1
O1' O 0.6293(5) 0.4333(4) 0.2985(4) 0.0381(11) Uani 0.5 1 d . U P A 2


_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 O2 2.282(3) . ?
Cd1 O2 2.282(3) 3_665 ?
Cd1 N6 2.395(3) 2_745 ?
Cd1 N6 2.395(3) 4_475 ?
Cd1 N1 2.444(3) 1_554 ?
Cd1 N1 2.444(3) 3_666 ?
N4 C9 1.331(4) . ?
N4 N5 1.372(4) . ?
N4 C5 1.430(4) . ?
C3 C8 1.381(4) . ?
C3 C4 1.378(4) . ?
C3 N3 1.427(4) . ?
N6 C9 1.321(4) . ?
N6 C10 1.354(4) . ?
N6 Cd1 2.395(3) 2_755 ?
C6 C7 1.388(4) . ?
C6 C5 1.383(4) . ?
C6 H6A 0.9300 . ?
C5 C4 1.388(4) . ?
C7 C8 1.384(4) . ?
C7 C11 1.506(5) . ?
N3 C2 1.336(4) . ?
N3 N2 1.363(3) . ?
N1 C2 1.315(4) . ?
N1 C1 1.353(4) . ?
N1 Cd1 2.444(3) 1_556 ?
C8 H8A 0.9300 . ?
N2 C1 1.316(4) . ?
C2 H2A 0.9300 . ?
C1 H1A 0.9300 . ?
C4 H4A 0.9300 . ?
N5 C10 1.310(4) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
O2 C11 1.159(5) . ?
C11 O1 1.381(10) . ?
C11 O1' 1.361(7) . ?

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 Cd1 O2 180.0 . 3_665 ?
O2 Cd1 N6 89.16(14) . 2_745 ?
O2 Cd1 N6 90.84(14) 3_665 2_745 ?
O2 Cd1 N6 90.84(14) . 4_475 ?
O2 Cd1 N6 89.16(14) 3_665 4_475 ?
N6 Cd1 N6 180.0 2_745 4_475 ?
O2 Cd1 N1 76.78(12) . 1_554 ?
O2 Cd1 N1 103.22(12) 3_665 1_554 ?
N6 Cd1 N1 88.54(11) 2_745 1_554 ?
N6 Cd1 N1 91.46(11) 4_475 1_554 ?
O2 Cd1 N1 103.22(12) . 3_666 ?
O2 Cd1 N1 76.78(12) 3_665 3_666 ?
N6 Cd1 N1 91.46(11) 2_745 3_666 ?
N6 Cd1 N1 88.54(11) 4_475 3_666 ?
N1 Cd1 N1 180.0 1_554 3_666 ?
C9 N4 N5 109.2(3) . . ?
C9 N4 C5 128.8(3) . . ?
N5 N4 C5 121.9(3) . . ?
C8 C3 C4 121.2(3) . . ?
C8 C3 N3 118.4(3) . . ?
C4 C3 N3 120.4(3) . . ?
C9 N6 C10 102.6(3) . . ?
C9 N6 Cd1 127.5(2) . 2_755 ?
C10 N6 Cd1 123.2(2) . 2_755 ?
C7 C6 C5 119.0(3) . . ?
C7 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 N4 119.1(3) . . ?
C6 C5 N4 119.2(3) . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 C11 118.7(3) . . ?
C6 C7 C11 121.2(3) . . ?
C2 N3 N2 109.1(2) . . ?
C2 N3 C3 128.2(3) . . ?
N2 N3 C3 122.4(2) . . ?
C2 N1 C1 102.6(3) . . ?
C2 N1 Cd1 130.6(2) . 1_556 ?
C1 N1 Cd1 122.0(2) . 1_556 ?
C7 C8 C3 120.0(3) . . ?
C7 C8 H8A 120.0 . . ?
C3 C8 H8A 120.0 . . ?
C1 N2 N3 102.4(3) . . ?
N1 C2 N3 110.8(3) . . ?
N1 C2 H2A 124.6 . . ?
N3 C2 H2A 124.6 . . ?
N2 C1 N1 115.0(3) . . ?
N2 C1 H1A 122.5 . . ?
N1 C1 H1A 122.5 . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 H4A 120.9 . . ?
C3 C4 H4A 120.9 . . ?
C10 N5 N4 102.2(3) . . ?
N6 C9 N4 110.7(3) . . ?
N6 C9 H9A 124.6 . . ?
N4 C9 H9A 124.6 . . ?
N5 C10 N6 115.3(3) . . ?
N5 C10 H10A 122.4 . . ?
N6 C10 H10A 122.4 . . ?
C11 O2 Cd1 120.4(3) . . ?
O2 C11 O1 97.9(6) . . ?
O2 C11 O1' 121.5(4) . . ?
O2 C11 C7 122.8(4) . . ?
O1 C11 C7 112.7(5) . . ?
O1' C11 C7 111.0(4) . . ?

_refine_diff_density_max         0.790
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_7Cd
_database_code_depnum_ccdc_archive 'CCDC 1857667'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H11 Cd N7 O7'
_chemical_formula_weight         465.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.146(5)
_cell_length_b                   18.094(8)
_cell_length_c                   7.506(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.505(7)
_cell_angle_gamma                90
_cell_volume                     1573.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1100
_cell_measurement_theta_min      3.796
_cell_measurement_theta_max      22.330

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.444
_shelx_estimated_absorpt_T_min   0.688
_shelx_estimated_absorpt_T_max   0.761
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7113
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.758
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             2979
_reflns_number_gt                2172
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0087P)²+130.0875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2979
_refine_ls_number_parameters     244
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.1174
_refine_ls_wR_factor_ref         0.3122
_refine_ls_wR_factor_gt          0.3045
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.28820(13) 0.43332(8) 0.4519(2) 0.0431(5) Uani 1 1 d . . . . .
C4 C -0.6768(16) 0.2149(11) 0.030(3) 0.039(4) Uani 1 1 d . . . . .
H4A H -0.6081 0.1987 0.1137 0.047 Uiso 1 1 calc R U . . .
C6 C -0.8639(19) 0.1846(11) -0.181(3) 0.048(5) Uani 1 1 d . . . . .
H6A H -0.9199 0.1500 -0.2387 0.058 Uiso 1 1 calc R U . . .
N3 N -0.6156(12) 0.3419(8) 0.089(2) 0.035(4) Uani 1 1 d . . . . .
O1 O -0.6379(12) 0.0605(8) 0.068(2) 0.059(4) Uani 1 1 d . . . . .
O3 O -0.318(2) 0.4163(10) 0.743(2) 0.085(6) Uani 1 1 d . . . . .
O2 O -0.8213(13) 0.0375(8) -0.069(3) 0.066(5) Uani 1 1 d . . . . .
C5 C -0.7590(16) 0.1645(12) -0.061(3) 0.045(5) Uani 1 1 d . . . . .
N6 N -1.1446(14) 0.3469(9) -0.477(3) 0.047(4) Uani 1 1 d . . . . .
N2 N -0.6356(15) 0.4187(10) 0.062(3) 0.056(5) Uani 1 1 d . . . . .
C3 C -0.6957(14) 0.2891(10) -0.003(2) 0.032(4) Uani 1 1 d . . . . .
C7 C -0.8813(16) 0.2614(11) -0.211(3) 0.041(4) Uani 1 1 d . . . . .
N1 N -0.4643(13) 0.4011(10) 0.266(2) 0.046(4) Uani 1 1 d . . . . .
N4 N -0.9921(13) 0.2833(9) -0.336(2) 0.040(4) Uani 1 1 d . . . . .
C1 C -0.5066(17) 0.3339(12) 0.206(4) 0.054(6) Uani 1 1 d . . . . .
H1A H -0.4678 0.2893 0.2401 0.065 Uiso 1 1 calc R U . . .
N5 N -1.0592(14) 0.2371(11) -0.461(3) 0.053(5) Uani 1 1 d . . . . .
O4 O -0.3773(14) 0.3121(10) 0.628(3) 0.067(5) Uani 1 1 d . . . . .
C8 C -0.8029(16) 0.3144(11) -0.124(3) 0.040(5) Uani 1 1 d . . . . .
H8A H -0.8192 0.3645 -0.1429 0.049 Uiso 1 1 calc R U . . .
C9 C -1.0411(18) 0.3500(13) -0.348(3) 0.054(6) Uani 1 1 d . . . . .
H9A H -1.0090 0.3913 -0.2774 0.065 Uiso 1 1 calc R U . . .
C10 C -1.1481(18) 0.2770(13) -0.537(3) 0.057(6) Uani 1 1 d . . . . .
H10A H -1.2116 0.2585 -0.6292 0.068 Uiso 1 1 calc R U . . .
N7 N -0.3626(17) 0.3578(12) 0.755(3) 0.061(5) Uani 1 1 d . . . . .
C11 C -0.735(2) 0.0814(12) -0.013(3) 0.052(5) Uani 1 1 d . . . . .
O5 O -0.388(2) 0.3430(13) 0.903(3) 0.108(8) Uani 1 1 d . . . . .
C2 C -0.5453(18) 0.4468(12) 0.166(4) 0.064(7) Uani 1 1 d . . . . .
H2A H -0.5348 0.4978 0.1727 0.076 Uiso 1 1 calc R U . . .
O2W O -0.0212(18) 0.4927(12) 0.164(4) 0.100(7) Uani 1 1 d . . . . .
O1W O -0.243(2) 0.4518(15) 0.172(3) 0.031(5) Uani 0.5 1 d . U P A 1
O1W' O -0.288(2) 0.4352(15) 0.087(4) 0.036(6) Uani 0.5 1 d . U P B 2


_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 N1 2.251(16) . ?
Cd1 N6 2.283(16) 1_656 ?
Cd1 O2 2.322(14) 2_455 ?
Cd1 O3 2.34(2) . ?
Cd1 O1W 2.35(2) . ?
Cd1 O1 2.458(15) 2_455 ?
Cd1 C11 2.72(2) 2_455 ?
C4 C3 1.37(3) . ?
C4 C5 1.37(3) . ?
C4 H4A 0.9300 . ?
C6 C5 1.37(3) . ?
C6 C7 1.41(3) . ?
C6 H6A 0.9300 . ?
N3 C1 1.36(2) . ?
N3 C3 1.39(2) . ?
N3 N2 1.41(2) . ?
O1 C11 1.22(3) . ?
O1 Cd1 2.458(15) 2_445 ?
O3 N7 1.20(3) . ?
O2 C11 1.28(3) . ?
O2 Cd1 2.322(14) 2_445 ?
C5 C11 1.55(3) . ?
N6 C9 1.34(3) . ?
N6 C10 1.34(3) . ?
N6 Cd1 2.283(15) 1_454 ?
N2 C2 1.25(3) . ?
C3 C8 1.42(2) . ?
C7 C8 1.37(3) . ?
C7 N4 1.45(2) . ?
N1 C2 1.33(3) . ?
N1 C1 1.34(3) . ?
N4 N5 1.33(2) . ?
N4 C9 1.34(3) . ?
C1 H1A 0.9300 . ?
N5 C10 1.28(3) . ?
O4 N7 1.23(3) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
N7 O5 1.27(3) . ?
C11 Cd1 2.72(2) 2_445 ?
C2 H2A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N6 119.0(6) . 1_656 ?
N1 Cd1 O2 140.7(6) . 2_455 ?
N6 Cd1 O2 99.0(6) 1_656 2_455 ?
N1 Cd1 O3 99.1(7) . . ?
N6 Cd1 O3 90.9(7) 1_656 . ?
O2 Cd1 O3 89.2(7) 2_455 . ?
N1 Cd1 O1W 85.2(8) . . ?
N6 Cd1 O1W 86.5(8) 1_656 . ?
O2 Cd1 O1W 87.8(8) 2_455 . ?
O3 Cd1 O1W 175.7(8) . . ?
N1 Cd1 O1 86.7(5) . 2_455 ?
N6 Cd1 O1 153.5(5) 1_656 2_455 ?
O2 Cd1 O1 54.6(5) 2_455 2_455 ?
O3 Cd1 O1 91.4(6) . 2_455 ?
O1W Cd1 O1 89.4(8) . 2_455 ?
N1 Cd1 C11 113.0(7) . 2_455 ?
N6 Cd1 C11 127.0(7) 1_656 2_455 ?
O2 Cd1 C11 28.0(6) 2_455 2_455 ?
O3 Cd1 C11 90.5(6) . 2_455 ?
O1W Cd1 C11 88.3(8) . 2_455 ?
O1 Cd1 C11 26.5(6) 2_455 2_455 ?
C3 C4 C5 120.3(18) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C5 C6 C7 116(2) . . ?
C5 C6 H6A 122.2 . . ?
C7 C6 H6A 122.2 . . ?
C1 N3 C3 130.4(16) . . ?
C1 N3 N2 106.7(15) . . ?
C3 N3 N2 122.7(14) . . ?
C11 O1 Cd1 88.8(13) . 2_445 ?
N7 O3 Cd1 112.6(15) . . ?
C11 O2 Cd1 93.5(12) . 2_445 ?
C6 C5 C4 123(2) . . ?
C6 C5 C11 118.8(19) . . ?
C4 C5 C11 118.0(18) . . ?
C9 N6 C10 102.2(17) . . ?
C9 N6 Cd1 128.8(14) . 1_454 ?
C10 N6 Cd1 128.6(13) . 1_454 ?
C2 N2 N3 103.4(17) . . ?
C4 C3 N3 122.0(16) . . ?
C4 C3 C8 120.0(17) . . ?
N3 C3 C8 117.8(16) . . ?
C8 C7 C6 124.2(18) . . ?
C8 C7 N4 119.6(17) . . ?
C6 C7 N4 116.1(18) . . ?
C2 N1 C1 103.3(16) . . ?
C2 N1 Cd1 126.3(15) . . ?
C1 N1 Cd1 129.6(13) . . ?
N5 N4 C9 110.8(16) . . ?
N5 N4 C7 122.4(16) . . ?
C9 N4 C7 126.8(17) . . ?
N1 C1 N3 108.6(17) . . ?
N1 C1 H1A 125.7 . . ?
N3 C1 H1A 125.7 . . ?
C10 N5 N4 102.4(18) . . ?
C7 C8 C3 116.8(18) . . ?
C7 C8 H8A 121.6 . . ?
C3 C8 H8A 121.6 . . ?
N6 C9 N4 108.2(19) . . ?
N6 C9 H9A 125.9 . . ?
N4 C9 H9A 125.9 . . ?
N5 C10 N6 116(2) . . ?
N5 C10 H10A 121.8 . . ?
N6 C10 H10A 121.8 . . ?
O3 N7 O4 120(2) . . ?
O3 N7 O5 119(2) . . ?
O4 N7 O5 121(2) . . ?
O1 C11 O2 123(2) . . ?
O1 C11 C5 120(2) . . ?
O2 C11 C5 116.5(18) . . ?
O1 C11 Cd1 64.6(12) . 2_445 ?
O2 C11 Cd1 58.5(10) . 2_445 ?
C5 C11 Cd1 174.8(15) . 2_445 ?
N2 C2 N1 117(2) . . ?
N2 C2 H2A 121.3 . . ?
N1 C2 H2A 121.3 . . ?

_refine_diff_density_max         2.189
_refine_diff_density_min         -3.425
_refine_diff_density_rms         0.249

####################################################################### 
# 
# 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_3Cd
_database_code_depnum_ccdc_archive 'CCDC 1857663'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H14 Cd N12 O4'
_chemical_formula_weight         622.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   4.4245(3)
_cell_length_b                   26.1617(19)
_cell_length_c                   9.5862(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.754(2)
_cell_angle_gamma                90
_cell_volume                     1108.34(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    700
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      19.20

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   0.811
_exptl_transmission_factor_max   0.846
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.048
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18981
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.115
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5052
_reflns_number_gt                5035
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+2.0558P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5052
_refine_ls_number_parameters     352
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0683
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.29823(6) 0.91954(2) 0.76937(3) 0.01704(9) Uani 1 1 d . . . . .
C2 C 0.7181(14) 1.0072(2) 0.4551(7) 0.0180(12) Uani 1 1 d . . . . .
C4 C 0.4515(10) 1.07814(17) 0.3480(5) 0.0183(9) Uani 1 1 d . . . . .
C5 C 0.5846(11) 1.06876(19) 0.2223(5) 0.0194(9) Uani 1 1 d . . . . .
H5A H 0.5392 1.0890 0.1444 0.023 Uiso 1 1 calc R U . . .
C7 C 0.8574(11) 0.9977(2) 0.3312(5) 0.0177(9) Uani 1 1 d . . . . .
H7A H 0.9962 0.9712 0.3252 0.021 Uiso 1 1 calc R U . . .
C8 C 0.0907(12) 1.1361(2) 0.4633(5) 0.0273(11) Uani 1 1 d . . . . .
H8A H 0.1019 1.1218 0.5523 0.033 Uiso 1 1 calc R U . . .
C22 C 0.5044(16) 0.8053(2) 0.6474(6) 0.0356(14) Uani 1 1 d . . . . .
H22A H 0.4581 0.7893 0.7302 0.043 Uiso 1 1 calc R U . . .
C17 C 0.8021(10) 0.8100(2) 0.3207(5) 0.0160(9) Uani 1 1 d . . . . .
C16 C 0.9975(11) 0.76851(17) 0.3145(5) 0.0173(9) Uani 1 1 d . . . . .
H16A H 1.0371 0.7477 0.3919 0.021 Uiso 1 1 calc R U . . .
C13 C 0.8744(14) 0.8316(2) 0.0816(7) 0.0164(12) Uani 1 1 d . . . . .
C14 C 1.0753(11) 0.7906(2) 0.0740(5) 0.0190(9) Uani 1 1 d . . . . .
H14A H 1.1714 0.7845 -0.0086 0.023 Uiso 1 1 calc R U . . .
C18 C 0.7354(11) 0.8407(2) 0.2065(5) 0.0188(9) Uani 1 1 d . . . . .
H18A H 0.5980 0.8674 0.2129 0.023 Uiso 1 1 calc R U . . .
C15 C 1.1327(11) 0.75905(18) 0.1882(5) 0.0180(9) Uani 1 1 d . . . . .
C12 C 0.7978(11) 0.86426(19) -0.0455(5) 0.0211(9) Uani 1 1 d . . . . .
C21 C 0.5358(12) 0.86177(19) 0.4955(5) 0.0229(10) Uani 1 1 d . . . . .
H21A H 0.5218 0.8924 0.4466 0.027 Uiso 1 1 calc R U . . .
C19 C 1.4335(13) 0.6844(2) 0.2772(5) 0.0277(11) Uani 1 1 d . . . . .
H19A H 1.3808 0.6852 0.3699 0.033 Uiso 1 1 calc R U . . .
C20 C 1.6230(14) 0.6650(2) 0.0892(6) 0.0283(11) Uani 1 1 d . . . . .
H20A H 1.7378 0.6478 0.0254 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7864(11) 1.0285(2) 0.2156(5) 0.0174(9) Uani 1 1 d . . . . .
C9 C -0.0250(16) 1.1810(3) 0.2893(7) 0.0394(14) Uani 1 1 d . . . . .
H9A H -0.1172 1.2061 0.2335 0.047 Uiso 1 1 calc R U . . .
C1 C 0.7956(11) 0.97491(19) 0.5825(5) 0.0208(10) Uani 1 1 d . . . . .
C10 C 1.0581(12) 0.97687(19) 0.0428(5) 0.0224(10) Uani 1 1 d . . . . .
H10A H 1.0734 0.9464 0.0926 0.027 Uiso 1 1 calc R U . . .
C11 C 1.0850(15) 1.0337(2) -0.1108(5) 0.0309(12) Uani 1 1 d . . . . .
H11A H 1.1285 1.0497 -0.1941 0.037 Uiso 1 1 calc R U . . .
O4 O 0.9634(10) 0.86002(15) -0.1466(4) 0.0290(8) Uani 1 1 d . . . . .
O3 O 0.5754(9) 0.89331(16) -0.0369(4) 0.0315(9) Uani 1 1 d . . . . .
O1 O 0.6340(10) 0.97897(15) 0.6839(4) 0.0300(8) Uani 1 1 d . . . . .
O2 O 1.0214(9) 0.94606(16) 0.5749(4) 0.0294(8) Uani 1 1 d . . . . .
N6 N 1.1607(10) 0.98454(16) -0.0826(4) 0.0235(9) Uani 1 1 d . . . . .
N4 N 0.9279(13) 1.0200(2) 0.0872(6) 0.0182(11) Uani 1 1 d . . . . .
N5 N 0.9451(13) 1.05694(18) -0.0112(5) 0.0328(11) Uani 1 1 d . . . . .
N1 N 0.2483(10) 1.11972(16) 0.3559(4) 0.0212(8) Uani 1 1 d . . . . .
N3 N -0.0835(12) 1.17541(19) 0.4252(5) 0.0328(11) Uani 1 1 d . . . . .
N2 N 0.1703(13) 1.1485(2) 0.2409(5) 0.0379(13) Uani 1 1 d . . . . .
N12 N 0.4365(12) 0.85422(18) 0.6212(5) 0.0280(10) Uani 1 1 d . . . . .
N10 N 0.6596(13) 0.81889(19) 0.4487(6) 0.0169(11) Uani 1 1 d . . . . .
N11 N 0.6402(14) 0.78181(18) 0.5483(5) 0.0374(13) Uani 1 1 d . . . . .
N7 N 1.3302(10) 0.71711(16) 0.1779(4) 0.0202(8) Uani 1 1 d . . . . .
N8 N 1.4532(12) 0.70458(17) 0.0532(5) 0.0282(10) Uani 1 1 d . . . . .
N9 N 1.6198(12) 0.65081(19) 0.2252(5) 0.0319(10) Uani 1 1 d . . . . .
C3 C 0.5172(11) 1.0473(2) 0.4651(5) 0.0202(10) Uani 1 1 d . . . . .
H3A H 0.4265 1.0539 0.5488 0.024 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.282(4) 1_556 ?
Cd1 O2 2.288(4) 1_455 ?
Cd1 N6 2.315(4) 1_456 ?
Cd1 O4 2.320(4) 1_456 ?
Cd1 N12 2.323(4) . ?
Cd1 O1 2.327(4) . ?
C2 C3 1.382(8) . ?
C2 C7 1.386(8) . ?
C2 C1 1.511(8) . ?
C4 C5 1.388(6) . ?
C4 C3 1.401(7) . ?
C4 N1 1.416(6) . ?
C5 C6 1.384(7) . ?
C7 C6 1.393(7) . ?
C8 N3 1.327(8) . ?
C8 N1 1.341(6) . ?
C22 N11 1.303(7) . ?
C22 N12 1.334(7) . ?
C17 C18 1.378(7) . ?
C17 C16 1.390(7) . ?
C17 N10 1.426(7) . ?
C16 C15 1.398(6) . ?
C13 C18 1.392(8) . ?
C13 C14 1.398(7) . ?
C13 C12 1.513(8) . ?
C14 C15 1.386(7) . ?
C15 N7 1.409(6) . ?
C12 O4 1.248(6) . ?
C12 O3 1.249(7) . ?
C21 N12 1.317(6) . ?
C21 N10 1.336(7) . ?
C19 N9 1.318(7) . ?
C19 N7 1.344(7) . ?
C20 N8 1.316(7) . ?
C20 N9 1.356(7) . ?
C6 N4 1.426(7) . ?
C9 N2 1.312(8) . ?
C9 N3 1.348(8) . ?
C1 O1 1.239(6) . ?
C1 O2 1.257(7) . ?
C10 N6 1.320(6) . ?
C10 N4 1.345(7) . ?
C11 N5 1.312(7) . ?
C11 N6 1.353(7) . ?
O4 Cd1 2.320(4) 1_654 ?
O3 Cd1 2.282(4) 1_554 ?
O2 Cd1 2.288(4) 1_655 ?
N6 Cd1 2.315(4) 1_654 ?
N4 N5 1.355(7) . ?
N1 N2 1.367(6) . ?
N10 N11 1.366(7) . ?
N7 N8 1.376(6) . ?

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 Cd1 O2 179.81(19) 1_556 1_455 ?
O3 Cd1 N6 82.45(15) 1_556 1_456 ?
O2 Cd1 N6 97.50(15) 1_455 1_456 ?
O3 Cd1 O4 80.95(15) 1_556 1_456 ?
O2 Cd1 O4 99.24(15) 1_455 1_456 ?
N6 Cd1 O4 95.12(16) 1_456 1_456 ?
O3 Cd1 N12 97.45(16) 1_556 . ?
O2 Cd1 N12 82.60(16) 1_455 . ?
N6 Cd1 N12 179.89(19) 1_456 . ?
O4 Cd1 N12 84.82(16) 1_456 . ?
O3 Cd1 O1 99.22(15) 1_556 . ?
O2 Cd1 O1 80.59(15) 1_455 . ?
N6 Cd1 O1 85.18(15) 1_456 . ?
O4 Cd1 O1 179.67(16) 1_456 . ?
N12 Cd1 O1 94.88(16) . . ?
C3 C2 C7 120.6(6) . . ?
C3 C2 C1 119.3(6) . . ?
C7 C2 C1 120.0(5) . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 N1 118.7(4) . . ?
C3 C4 N1 120.4(4) . . ?
C6 C5 C4 118.4(4) . . ?
C2 C7 C6 119.0(5) . . ?
N3 C8 N1 110.6(5) . . ?
N11 C22 N12 115.0(5) . . ?
C18 C17 C16 122.1(4) . . ?
C18 C17 N10 120.1(5) . . ?
C16 C17 N10 117.8(4) . . ?
C17 C16 C15 117.9(4) . . ?
C18 C13 C14 119.0(5) . . ?
C18 C13 C12 120.4(5) . . ?
C14 C13 C12 120.6(5) . . ?
C15 C14 C13 120.6(5) . . ?
C17 C18 C13 119.8(5) . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 N7 120.0(4) . . ?
C16 C15 N7 119.4(4) . . ?
O4 C12 O3 126.8(5) . . ?
O4 C12 C13 117.3(5) . . ?
O3 C12 C13 115.9(5) . . ?
N12 C21 N10 110.0(5) . . ?
N9 C19 N7 110.8(5) . . ?
N8 C20 N9 115.8(5) . . ?
C5 C6 C7 121.6(4) . . ?
C5 C6 N4 118.0(4) . . ?
C7 C6 N4 120.3(5) . . ?
N2 C9 N3 115.6(5) . . ?
O1 C1 O2 125.9(5) . . ?
O1 C1 C2 118.0(5) . . ?
O2 C1 C2 116.1(5) . . ?
N6 C10 N4 109.4(5) . . ?
N5 C11 N6 114.6(5) . . ?
C12 O4 Cd1 128.2(3) . 1_654 ?
C12 O3 Cd1 121.5(3) . 1_554 ?
C1 O1 Cd1 128.4(4) . . ?
C1 O2 Cd1 122.1(3) . 1_655 ?
C10 N6 C11 103.5(4) . . ?
C10 N6 Cd1 123.9(3) . 1_654 ?
C11 N6 Cd1 130.2(3) . 1_654 ?
C10 N4 N5 109.8(5) . . ?
C10 N4 C6 128.1(5) . . ?
N5 N4 C6 122.1(5) . . ?
C11 N5 N4 102.7(5) . . ?
C8 N1 N2 108.9(4) . . ?
C8 N1 C4 129.9(4) . . ?
N2 N1 C4 121.1(4) . . ?
C8 N3 C9 102.4(5) . . ?
C9 N2 N1 102.5(5) . . ?
C21 N12 C22 103.5(4) . . ?
C21 N12 Cd1 123.9(4) . . ?
C22 N12 Cd1 130.8(4) . . ?
C21 N10 N11 108.7(5) . . ?
C21 N10 C17 129.2(5) . . ?
N11 N10 C17 122.0(5) . . ?
C22 N11 N10 102.7(5) . . ?
C19 N7 N8 109.1(4) . . ?
C19 N7 C15 129.6(4) . . ?
N8 N7 C15 121.3(4) . . ?
C20 N8 N7 101.8(4) . . ?
C19 N9 C20 102.5(5) . . ?
C2 C3 C4 119.4(5) . . ?

_refine_diff_density_max         1.467
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_4Cd
_database_code_depnum_ccdc_archive 'CCDC 1857664'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H16 Cd N12 O5'
_chemical_formula_weight         640.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   34.2197(12)
_cell_length_b                   7.8669(3)
_cell_length_c                   18.9490(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.8020(10)
_cell_angle_gamma                90
_cell_volume                     4931.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    765
_cell_measurement_theta_min      4.015
_cell_measurement_theta_max      22.322

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_F_000             2560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    0.947
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37445
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.944
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5663
_reflns_number_gt                5105
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+10.8279P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5663
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0745
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.60943(2) 0.04998(2) 0.22063(2) 0.02338(6) Uani 1 1 d . . . . .
O4 O 0.82992(6) 0.3870(3) 0.21883(10) 0.0461(5) Uani 1 1 d . . . . .
O3 O 0.84206(5) 0.6319(3) 0.17324(11) 0.0440(5) Uani 1 1 d . . . . .
N7 N 0.68320(5) 0.2799(2) 0.08188(9) 0.0253(4) Uani 1 1 d . . . . .
N4 N 0.57187(6) -0.6516(3) 0.55304(11) 0.0325(4) Uani 1 1 d . . . . .
C20 C 0.63028(7) 0.1369(3) 0.06319(13) 0.0340(5) Uani 1 1 d . . . . .
H20A H 0.607078 0.077144 0.040108 0.041 Uiso 1 1 calc R U . . .
N11 N 0.78007(8) 0.6449(4) -0.09966(13) 0.0517(6) Uani 1 1 d . . . . .
O2 O 0.43393(6) -0.6807(3) 0.28118(11) 0.0561(6) Uani 1 1 d . . . . .
N10 N 0.74785(6) 0.5598(3) -0.08700(10) 0.0301(4) Uani 1 1 d . . . . .
N1 N 0.54624(6) -0.2374(3) 0.35857(12) 0.0379(5) Uani 1 1 d . . . . .
O1 O 0.44773(5) -0.8651(2) 0.37064(12) 0.0478(5) Uani 1 1 d . . . . .
C22 C 0.76963(10) 0.6602(5) -0.17092(16) 0.0572(9) Uani 1 1 d . . . . .
H22A H 0.785980 0.714669 -0.196265 0.069 Uiso 1 1 calc R U . . .
N6 N 0.59610(6) -0.7957(3) 0.65219(11) 0.0363(5) Uani 1 1 d . . . . .
C17 C 0.74783(7) 0.5088(3) -0.01485(11) 0.0256(4) Uani 1 1 d . . . . .
N12 N 0.73372(8) 0.5919(4) -0.20499(13) 0.0590(8) Uani 1 1 d . . . . .
N8 N 0.65383(6) 0.2093(3) 0.02727(10) 0.0329(4) Uani 1 1 d . . . . .
C14 C 0.75099(7) 0.3906(3) 0.12340(11) 0.0262(4) Uani 1 1 d . . . . .
H14A H 0.752278 0.346916 0.169538 0.031 Uiso 1 1 calc R U . . .
N9 N 0.64247(6) 0.1560(3) 0.13697(10) 0.0307(4) Uani 1 1 d . . . . .
N3 N 0.57304(7) -0.0543(3) 0.29971(13) 0.0371(5) Uani 1 1 d . . . . .
C16 C 0.71439(7) 0.4266(3) -0.00262(11) 0.0266(4) Uani 1 1 d . . . . .
H16A H 0.691158 0.410722 -0.040179 0.032 Uiso 1 1 calc R U . . .
C15 C 0.71663(6) 0.3687(3) 0.06741(11) 0.0241(4) Uani 1 1 d . . . . .
C3 C 0.51430(7) -0.6856(3) 0.44808(12) 0.0285(5) Uani 1 1 d . . . . .
H3A H 0.507519 -0.785868 0.468066 0.034 Uiso 1 1 calc R U . . .
C18 C 0.78204(7) 0.5395(3) 0.04101(12) 0.0272(4) Uani 1 1 d . . . . .
H18A H 0.803641 0.600045 0.032188 0.033 Uiso 1 1 calc R U . . .
C19 C 0.67579(7) 0.2467(3) 0.14644(12) 0.0291(5) Uani 1 1 d . . . . .
H19A H 0.691787 0.282290 0.191377 0.035 Uiso 1 1 calc R U . . .
C7 C 0.50125(7) -0.4784(3) 0.35199(13) 0.0334(5) Uani 1 1 d . . . . .
H7A H 0.485662 -0.438157 0.307525 0.040 Uiso 1 1 calc R U . . .
N5 N 0.60580(10) -0.5665(4) 0.58924(16) 0.0682(10) Uani 1 1 d . . . . .
C6 C 0.53504(7) -0.3902(3) 0.38948(13) 0.0324(5) Uani 1 1 d . . . . .
C4 C 0.54780(7) -0.5936(3) 0.48466(13) 0.0288(5) Uani 1 1 d . . . . .
C2 C 0.49083(7) -0.6279(3) 0.38152(13) 0.0295(5) Uani 1 1 d . . . . .
C11 C 0.56664(7) -0.7851(3) 0.59207(14) 0.0347(5) Uani 1 1 d . . . . .
H11A H 0.545145 -0.860873 0.578896 0.042 Uiso 1 1 calc R U . . .
C5 C 0.55890(7) -0.4454(3) 0.45550(14) 0.0333(5) Uani 1 1 d . . . . .
H5A H 0.581749 -0.384952 0.479719 0.040 Uiso 1 1 calc R U . . .
C12 C 0.82107(7) 0.5002(3) 0.17159(12) 0.0288(5) Uani 1 1 d . . . . .
C10 C 0.61844(10) -0.6593(4) 0.64800(17) 0.0589(9) Uani 1 1 d . . . . .
H10A H 0.641466 -0.631778 0.684357 0.071 Uiso 1 1 calc R U . . .
C13 C 0.78360(7) 0.4783(3) 0.11043(11) 0.0258(4) Uani 1 1 d . . . . .
C21 C 0.72106(9) 0.5295(5) -0.15017(14) 0.0493(8) Uani 1 1 d . . . . .
H21A H 0.696752 0.472074 -0.154995 0.059 Uiso 1 1 calc R U . . .
C1 C 0.45462(7) -0.7315(3) 0.34147(15) 0.0370(6) Uani 1 1 d . . . . .
C9 C 0.57126(12) -0.2103(4) 0.3199(2) 0.0672(11) Uani 1 1 d . . . . .
H9 H 0.587063 -0.295997 0.307659 0.081 Uiso 1 1 d R U . A .
O1W O 0.87734(12) 0.9450(5) 0.1533(3) 0.1249(16) Uani 1 1 d . . . . .
N2 N 0.5304(6) -0.090(2) 0.3702(14) 0.106(11) Uani 0.3333 1 d . . P A 1
C8 C 0.5474(7) 0.015(2) 0.3300(11) 0.081(11) Uani 0.3333 1 d . . P A 1
H8 H 0.540955 0.130161 0.324554 0.098 Uiso 0.3333 1 calc R U P A 1
N2' N 0.5491(4) -0.075(2) 0.3971(7) 0.043(3) Uani 0.3333 1 d . . P A 2
C8' C 0.5649(5) 0.0209(18) 0.3589(8) 0.040(3) Uani 0.3333 1 d . . P A 2
H8' H 0.570477 0.134813 0.370245 0.048 Uiso 0.3333 1 calc R U P A 2
N2'' N 0.5140(3) -0.1308(19) 0.3280(8) 0.056(4) Uani 0.3333 1 d . . P A 3
C8'' C 0.5324(4) -0.016(2) 0.2947(8) 0.050(4) Uani 0.3333 1 d . . P A 3
H8'' H 0.519434 0.079452 0.270685 0.060 Uiso 0.3333 1 calc R U P A 3


_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 N9 2.3246(19) . ?
Cd1 N3 2.328(2) . ?
Cd1 O3 2.3473(18) 4_645 ?
Cd1 O1 2.3526(18) 2_665 ?
Cd1 N6 2.364(2) 6_545 ?
Cd1 O4 2.4600(18) 4_645 ?
Cd1 O2 2.582(2) 2_665 ?
Cd1 C12 2.739(2) 4_645 ?
O4 C12 1.244(3) . ?
O3 C12 1.257(3) . ?
N7 C19 1.337(3) . ?
N7 N8 1.363(3) . ?
N7 C15 1.426(3) . ?
N4 C11 1.323(3) . ?
N4 N5 1.363(3) . ?
N4 C4 1.421(3) . ?
C20 N8 1.311(3) . ?
C20 N9 1.361(3) . ?
C20 H20A 0.9300 . ?
N11 C22 1.311(4) . ?
N11 N10 1.363(3) . ?
O2 C1 1.246(3) . ?
N10 C21 1.330(3) . ?
N10 C17 1.425(3) . ?
N1 N2 1.324(18) . ?
N1 C9 1.279(3) . ?
N1 N2'' 1.388(12) . ?
N1 C6 1.432(3) . ?
N1 N2' 1.463(13) . ?
O1 C1 1.238(3) . ?
C22 N12 1.345(5) . ?
C22 H22A 0.9300 . ?
N6 C11 1.317(3) . ?
N6 C10 1.332(4) . ?
C17 C18 1.384(3) . ?
C17 C16 1.385(3) . ?
N12 C21 1.318(4) . ?
C14 C15 1.378(3) . ?
C14 C13 1.386(3) . ?
C14 H14A 0.9300 . ?
N9 C19 1.318(3) . ?
N3 C8 1.287(15) . ?
N3 C9 1.292(4) . ?
N3 C8'' 1.401(17) . ?
N3 C8' 1.358(18) . ?
C16 C15 1.386(3) . ?
C16 H16A 0.9300 . ?
C3 C4 1.383(3) . ?
C3 C2 1.387(3) . ?
C3 H3A 0.9300 . ?
C18 C13 1.389(3) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C7 C6 1.380(4) . ?
C7 C2 1.388(4) . ?
C7 H7A 0.9300 . ?
N5 C10 1.309(4) . ?
C6 C5 1.378(3) . ?
C4 C5 1.384(3) . ?
C2 C1 1.515(3) . ?
C11 H11A 0.9300 . ?
C5 H5A 0.9300 . ?
C12 C13 1.502(3) . ?
C10 H10A 0.9300 . ?
C21 H21A 0.9300 . ?
C9 C8'' 2.002(18) . ?
C9 C8 1.983(16) . ?
C9 C8' 1.996(16) . ?
C9 H9 0.9300 . ?
N2 C8 1.35(2) . ?
C8 H8 0.9300 . ?
N2' C8' 1.26(2) . ?
C8' H8' 0.9300 . ?
N2'' C8'' 1.35(2) . ?
C8'' H8'' 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
N9 Cd1 N3 176.91(7) . . ?
N9 Cd1 O3 97.17(7) . 4_645 ?
N3 Cd1 O3 85.58(8) . 4_645 ?
N9 Cd1 O1 81.64(7) . 2_665 ?
N3 Cd1 O1 95.29(8) . 2_665 ?
O3 Cd1 O1 145.60(7) 4_645 2_665 ?
N9 Cd1 N6 89.35(8) . 6_545 ?
N3 Cd1 N6 89.72(8) . 6_545 ?
O3 Cd1 N6 134.22(7) 4_645 6_545 ?
O1 Cd1 N6 80.17(7) 2_665 6_545 ?
N9 Cd1 O4 90.32(7) . 4_645 ?
N3 Cd1 O4 92.44(8) . 4_645 ?
O3 Cd1 O4 54.26(6) 4_645 4_645 ?
O1 Cd1 O4 159.19(7) 2_665 4_645 ?
N6 Cd1 O4 80.57(7) 6_545 4_645 ?
N9 Cd1 O2 94.27(7) . 2_665 ?
N3 Cd1 O2 84.13(8) . 2_665 ?
O3 Cd1 O2 93.68(6) 4_645 2_665 ?
O1 Cd1 O2 52.43(7) 2_665 2_665 ?
N6 Cd1 O2 131.10(7) 6_545 2_665 ?
O4 Cd1 O2 147.95(6) 4_645 2_665 ?
N9 Cd1 C12 94.52(7) . 4_645 ?
N3 Cd1 C12 88.57(7) . 4_645 ?
O3 Cd1 C12 27.24(7) 4_645 4_645 ?
O1 Cd1 C12 171.66(7) 2_665 4_645 ?
N6 Cd1 C12 107.29(8) 6_545 4_645 ?
O4 Cd1 C12 27.02(7) 4_645 4_645 ?
O2 Cd1 C12 120.93(7) 2_665 4_645 ?
C12 O4 Cd1 89.06(15) . 4_655 ?
C12 O3 Cd1 93.99(15) . 4_655 ?
C19 N7 N8 109.85(18) . . ?
C19 N7 C15 128.37(18) . . ?
N8 N7 C15 121.73(17) . . ?
C11 N4 N5 109.1(2) . . ?
C11 N4 C4 129.4(2) . . ?
N5 N4 C4 121.5(2) . . ?
N8 C20 N9 114.7(2) . . ?
N8 C20 H20A 122.7 . . ?
N9 C20 H20A 122.7 . . ?
C22 N11 N10 101.9(2) . . ?
C1 O2 Cd1 86.51(18) . 2_645 ?
C21 N10 N11 109.4(2) . . ?
C21 N10 C17 130.0(2) . . ?
N11 N10 C17 120.4(2) . . ?
N2 N1 C9 108.2(7) . . ?
C9 N1 N2'' 103.7(7) . . ?
N2 N1 C6 120.3(7) . . ?
C9 N1 C6 131.5(2) . . ?
N2'' N1 C6 114.3(6) . . ?
C9 N1 N2' 99.9(5) . . ?
C6 N1 N2' 121.3(6) . . ?
C1 O1 Cd1 97.48(16) . 2_645 ?
N11 C22 N12 115.7(3) . . ?
N11 C22 H22A 122.2 . . ?
N12 C22 H22A 122.2 . . ?
C11 N6 C10 102.8(2) . . ?
C11 N6 Cd1 121.75(17) . 6_546 ?
C10 N6 Cd1 132.96(18) . 6_546 ?
C18 C17 C16 121.80(19) . . ?
C18 C17 N10 118.5(2) . . ?
C16 C17 N10 119.7(2) . . ?
C21 N12 C22 102.4(2) . . ?
C20 N8 N7 102.41(18) . . ?
C15 C14 C13 119.53(19) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C19 N9 C20 103.14(18) . . ?
C19 N9 Cd1 131.00(15) . . ?
C20 N9 Cd1 125.85(15) . . ?
C8 N3 C9 100.5(8) . . ?
C9 N3 C8'' 95.9(8) . . ?
C9 N3 C8' 97.7(7) . . ?
C8 N3 Cd1 132.5(7) . . ?
C9 N3 Cd1 126.8(2) . . ?
C8'' N3 Cd1 124.4(7) . . ?
C8' N3 Cd1 129.4(7) . . ?
C17 C16 C15 117.9(2) . . ?
C17 C16 H16A 121.1 . . ?
C15 C16 H16A 121.1 . . ?
C14 C15 C16 121.6(2) . . ?
C14 C15 N7 118.81(18) . . ?
C16 C15 N7 119.61(19) . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C17 C18 C13 119.0(2) . . ?
C17 C18 H18A 120.5 . . ?
C13 C18 H18A 120.5 . . ?
N9 C19 N7 109.93(19) . . ?
N9 C19 H19A 125.0 . . ?
N7 C19 H19A 125.0 . . ?
C6 C7 C2 119.1(2) . . ?
C6 C7 H7A 120.4 . . ?
C2 C7 H7A 120.4 . . ?
C10 N5 N4 102.0(2) . . ?
C5 C6 C7 122.2(2) . . ?
C5 C6 N1 118.5(2) . . ?
C7 C6 N1 119.2(2) . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 N4 120.2(2) . . ?
C5 C4 N4 118.7(2) . . ?
C3 C2 C7 119.7(2) . . ?
C3 C2 C1 119.3(2) . . ?
C7 C2 C1 121.0(2) . . ?
N6 C11 N4 110.6(2) . . ?
N6 C11 H11A 124.7 . . ?
N4 C11 H11A 124.7 . . ?
C6 C5 C4 117.9(2) . . ?
C6 C5 H5A 121.0 . . ?
C4 C5 H5A 121.0 . . ?
O4 C12 O3 122.7(2) . . ?
O4 C12 C13 118.4(2) . . ?
O3 C12 C13 118.9(2) . . ?
O4 C12 Cd1 63.92(12) . 4_655 ?
O3 C12 Cd1 58.77(12) . 4_655 ?
C13 C12 Cd1 177.51(17) . 4_655 ?
N5 C10 N6 115.5(2) . . ?
N5 C10 H10A 122.3 . . ?
N6 C10 H10A 122.3 . . ?
C18 C13 C14 120.1(2) . . ?
C18 C13 C12 120.6(2) . . ?
C14 C13 C12 119.17(19) . . ?
N12 C21 N10 110.6(3) . . ?
N12 C21 H21A 124.7 . . ?
N10 C21 H21A 124.7 . . ?
O1 C1 O2 123.6(2) . . ?
O1 C1 C2 117.2(2) . . ?
O2 C1 C2 119.2(3) . . ?
N1 C9 N3 114.7(3) . . ?
N1 C9 C8'' 76.3(5) . . ?
N3 C9 C8'' 44.1(5) . . ?
N1 C9 C8 75.0(5) . . ?
N3 C9 C8 39.7(5) . . ?
N1 C9 C8' 77.7(6) . . ?
N3 C9 C8' 42.4(5) . . ?
N1 C9 H9 122.6 . . ?
N3 C9 H9 122.7 . . ?
C8'' C9 H9 152.5 . . ?
C8 C9 H9 162.4 . . ?
C8' C9 H9 151.5 . . ?
N1 N2 C8 100.8(13) . . ?
N3 C8 N2 115.6(14) . . ?
N3 C8 C9 39.8(5) . . ?
N2 C8 C9 75.8(10) . . ?
N3 C8 H8 122.2 . . ?
N2 C8 H8 122.2 . . ?
C9 C8 H8 162.0 . . ?
C8' N2' N1 102.7(11) . . ?
N2' C8' N3 115.0(12) . . ?
N2' C8' C9 76.7(9) . . ?
N3 C8' C9 39.9(4) . . ?
N2' C8' H8' 122.5 . . ?
N3 C8' H8' 122.5 . . ?
C9 C8' H8' 158.1 . . ?
C8'' N2'' N1 100.6(11) . . ?
N2'' C8'' N3 113.5(13) . . ?
N2'' C8'' C9 74.8(10) . . ?
N3 C8'' C9 39.9(5) . . ?
N2'' C8'' H8'' 123.3 . . ?
N3 C8'' H8'' 123.3 . . ?
C9 C8'' H8'' 159.8 . . ?

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
C22 N11 N10 C21 0.5(3) . . . . ?
C22 N11 N10 C17 176.8(3) . . . . ?
N10 N11 C22 N12 -0.3(4) . . . . ?
C21 N10 C17 C18 172.0(3) . . . . ?
N11 N10 C17 C18 -3.5(3) . . . . ?
C21 N10 C17 C16 -6.3(4) . . . . ?
N11 N10 C17 C16 178.2(2) . . . . ?
N11 C22 N12 C21 0.0(4) . . . . ?
N9 C20 N8 N7 0.0(3) . . . . ?
C19 N7 N8 C20 -0.1(3) . . . . ?
C15 N7 N8 C20 177.9(2) . . . . ?
N8 C20 N9 C19 0.0(3) . . . . ?
N8 C20 N9 Cd1 179.56(17) . . . . ?
C18 C17 C16 C15 -2.6(3) . . . . ?
N10 C17 C16 C15 175.7(2) . . . . ?
C13 C14 C15 C16 2.5(4) . . . . ?
C13 C14 C15 N7 -179.3(2) . . . . ?
C17 C16 C15 C14 -0.4(3) . . . . ?
C17 C16 C15 N7 -178.5(2) . . . . ?
C19 N7 C15 C14 17.5(4) . . . . ?
N8 N7 C15 C14 -160.0(2) . . . . ?
C19 N7 C15 C16 -164.3(2) . . . . ?
N8 N7 C15 C16 18.2(3) . . . . ?
C16 C17 C18 C13 3.3(4) . . . . ?
N10 C17 C18 C13 -174.9(2) . . . . ?
C20 N9 C19 N7 -0.1(3) . . . . ?
Cd1 N9 C19 N7 -179.56(16) . . . . ?
N8 N7 C19 N9 0.1(3) . . . . ?
C15 N7 C19 N9 -177.7(2) . . . . ?
C11 N4 N5 C10 0.4(4) . . . . ?
C4 N4 N5 C10 179.8(3) . . . . ?
C2 C7 C6 C5 -0.1(4) . . . . ?
C2 C7 C6 N1 179.0(2) . . . . ?
N2 N1 C6 C5 -94.3(13) . . . . ?
C9 N1 C6 C5 83.7(4) . . . . ?
N2'' N1 C6 C5 -138.1(7) . . . . ?
N2' N1 C6 C5 -60.0(7) . . . . ?
N2 N1 C6 C7 86.6(13) . . . . ?
C9 N1 C6 C7 -95.4(4) . . . . ?
N2'' N1 C6 C7 42.9(8) . . . . ?
N2' N1 C6 C7 120.9(7) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
C2 C3 C4 N4 179.7(2) . . . . ?
C11 N4 C4 C3 -2.9(4) . . . . ?
N5 N4 C4 C3 177.9(3) . . . . ?
C11 N4 C4 C5 177.8(3) . . . . ?
N5 N4 C4 C5 -1.4(4) . . . . ?
C4 C3 C2 C7 0.2(4) . . . . ?
C4 C3 C2 C1 179.0(2) . . . . ?
C6 C7 C2 C3 0.3(4) . . . . ?
C6 C7 C2 C1 -178.4(2) . . . . ?
C10 N6 C11 N4 1.7(3) . . . . ?
Cd1 N6 C11 N4 -162.43(17) 6_546 . . . ?
N5 N4 C11 N6 -1.4(3) . . . . ?
C4 N4 C11 N6 179.3(2) . . . . ?
C7 C6 C5 C4 -0.7(4) . . . . ?
N1 C6 C5 C4 -179.8(2) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
N4 C4 C5 C6 -179.5(2) . . . . ?
Cd1 O4 C12 O3 -1.3(3) 4_655 . . . ?
Cd1 O4 C12 C13 179.03(19) 4_655 . . . ?
Cd1 O3 C12 O4 1.4(3) 4_655 . . . ?
Cd1 O3 C12 C13 -178.96(18) 4_655 . . . ?
N4 N5 C10 N6 0.7(5) . . . . ?
C11 N6 C10 N5 -1.5(4) . . . . ?
Cd1 N6 C10 N5 160.0(3) 6_546 . . . ?
C17 C18 C13 C14 -1.1(3) . . . . ?
C17 C18 C13 C12 176.5(2) . . . . ?
C15 C14 C13 C18 -1.8(4) . . . . ?
C15 C14 C13 C12 -179.4(2) . . . . ?
O4 C12 C13 C18 -146.4(2) . . . . ?
O3 C12 C13 C18 33.9(3) . . . . ?
O4 C12 C13 C14 31.2(3) . . . . ?
O3 C12 C13 C14 -148.4(2) . . . . ?
C22 N12 C21 N10 0.4(4) . . . . ?
N11 N10 C21 N12 -0.5(4) . . . . ?
C17 N10 C21 N12 -176.4(3) . . . . ?
Cd1 O1 C1 O2 -0.5(3) 2_645 . . . ?
Cd1 O1 C1 C2 -179.20(18) 2_645 . . . ?
Cd1 O2 C1 O1 0.4(3) 2_645 . . . ?
Cd1 O2 C1 C2 179.1(2) 2_645 . . . ?
C3 C2 C1 O1 -0.2(3) . . . . ?
C7 C2 C1 O1 178.6(2) . . . . ?
C3 C2 C1 O2 -179.0(2) . . . . ?
C7 C2 C1 O2 -0.2(4) . . . . ?
N2 N1 C9 N3 -3.3(12) . . . . ?
N2'' N1 C9 N3 37.1(8) . . . . ?
C6 N1 C9 N3 178.4(3) . . . . ?
N2' N1 C9 N3 -32.4(7) . . . . ?
N2'' N1 C9 C8'' 14.8(8) . . . . ?
C6 N1 C9 C8'' 156.0(5) . . . . ?
N2 N1 C9 C8 -2.7(14) . . . . ?
C6 N1 C9 C8 179.0(8) . . . . ?
C6 N1 C9 C8' -160.2(5) . . . . ?
N2' N1 C9 C8' -11.1(7) . . . . ?
C8 N3 C9 N1 0.9(13) . . . . ?
C8'' N3 C9 N1 -32.1(8) . . . . ?
C8' N3 C9 N1 31.8(8) . . . . ?
Cd1 N3 C9 N1 -174.0(2) . . . . ?
Cd1 N3 C9 C8'' -141.9(7) . . . . ?
Cd1 N3 C9 C8 -174.9(12) . . . . ?
Cd1 N3 C9 C8' 154.2(7) . . . . ?
C9 N1 N2 C8 4(2) . . . . ?
C6 N1 N2 C8 -177.6(13) . . . . ?
C9 N3 C8 N2 2(2) . . . . ?
Cd1 N3 C8 N2 176.3(14) . . . . ?
Cd1 N3 C8 C9 174.5(14) . . . . ?
N1 N2 C8 N3 -4(3) . . . . ?
N1 N2 C8 C9 -2.5(13) . . . . ?
C9 N1 N2' C8' 17.8(11) . . . . ?
C6 N1 N2' C8' 171.1(8) . . . . ?
N1 N2' C8' N3 0.0(15) . . . . ?
N1 N2' C8' C9 -11.4(7) . . . . ?
C9 N3 C8' N2' -17.5(13) . . . . ?
Cd1 N3 C8' N2' -170.7(9) . . . . ?
Cd1 N3 C8' C9 -153.2(6) . . . . ?
C9 N1 N2'' C8'' -22.0(12) . . . . ?
C6 N1 N2'' C8'' -171.1(9) . . . . ?
N1 N2'' C8'' N3 3.9(16) . . . . ?
N1 N2'' C8'' C9 13.9(8) . . . . ?
C9 N3 C8'' N2'' 15.2(13) . . . . ?
Cd1 N3 C8'' N2'' 158.4(9) . . . . ?
Cd1 N3 C8'' C9 143.2(6) . . . . ?

_refine_diff_density_max         1.009
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.076

