# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_w_sq
_database_code_depnum_ccdc_archive 'CCDC 1495623'
_audit_update_record             
;
2017-02-12 deposited with the CCDC.
2017-02-15 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            'C18 H10 N10 O8 Zn2'
_chemical_formula_weight         625.14

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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'

_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'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'

_cell_length_a                   17.8735(9)
_cell_length_b                   20.9554(14)
_cell_length_c                   20.7462(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7770.4(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4148
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      25.32

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             2496.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.276
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15279
_diffrn_reflns_av_unetI/netI     0.1083
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.989
_diffrn_reflns_theta_max         25.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             7134
_reflns_number_gt                4834
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.981

_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_reduction        'SAINT(Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;

Some solvents molecules, such as DMF, water, were poorly defined, which have been squeeze out.
Refined as a 2-component 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)+(0.1303P)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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.29(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6786
_refine_ls_number_parameters     345
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0813
_refine_ls_wR_factor_ref         0.2230
_refine_ls_wR_factor_gt          0.2076
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.084
_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
O5 O 0.9424(5) 0.7453(5) 0.9476(5) 0.040(3) Uani 1 1 d . . . . .
C10 C 0.9576(8) 0.7854(10) 0.9071(8) 0.057(6) Uani 1 1 d D . . . .
Zn1 Zn 0.52676(6) 0.80370(6) 0.97684(13) 0.0205(3) Uani 1 1 d . . . . .
Zn2 Zn 0.000000 1.000000 1.27974(9) 0.0214(7) Uani 1 2 d S T P . .
Zn3 Zn 0.500000 1.000000 1.17260(9) 0.0211(6) Uani 1 2 d S T P . .
O1 O 0.0856(5) 0.9634(5) 1.2391(4) 0.031(2) Uani 1 1 d . . . . .
O2 O 0.0027(5) 0.9023(6) 1.1825(5) 0.038(3) Uani 1 1 d . U . . .
O3 O 0.0911(6) 0.7413(5) 1.0328(5) 0.048(3) Uani 1 1 d . . . . .
O8 O 0.9349(8) 0.9508(8) 0.7273(8) 0.100(7) Uani 1 1 d . . . . .
O6 O 1.0238(7) 0.7924(7) 0.8803(8) 0.066(4) Uani 1 1 d . U . . .
O4 O 0.1982(7) 0.7508(8) 0.9922(8) 0.095(5) Uani 1 1 d . U . . .
O7 O 0.8382(11) 0.9994(10) 0.7410(10) 0.124(7) Uani 1 1 d . U . . .
N2 N 0.4593(6) 0.9302(6) 1.1150(6) 0.030(3) Uani 1 1 d . . . . .
N4 N 0.4777(6) 0.8624(5) 1.0444(5) 0.023(2) Uani 1 1 d . U . . .
N6 N 0.5659(7) 0.8620(6) 0.9069(6) 0.036(3) Uani 1 1 d . U . . .
N8 N 0.5516(6) 0.9317(6) 0.8377(6) 0.029(3) Uani 1 1 d . U . . .
N10 N 0.6959(8) 0.8491(8) 0.8980(8) 0.059(4) Uani 1 1 d . U . . .
H10 H 0.692890 0.820495 0.928924 0.071 Uiso 1 1 calc R U . . .
N1 N 0.3351(9) 0.9079(9) 1.1455(9) 0.077(5) Uani 1 1 d . U . . .
H1 H 0.340110 0.932990 1.179264 0.093 Uiso 1 1 calc R U . . .
N3 N 0.5083(7) 0.9076(6) 1.0737(6) 0.024(3) Uani 1 1 d . U . . .
H20 H 0.554200 0.921704 1.067693 0.028 Uiso 1 1 calc R U . . .
N5 N 0.4074(8) 0.8510(7) 1.0618(7) 0.046(3) Uani 1 1 d . U . . .
N7 N 0.5151(8) 0.8933(7) 0.8789(7) 0.033(3) Uani 1 1 d . U . . .
H22 H 0.466533 0.890558 0.885046 0.040 Uiso 1 1 calc R U . . .
N9 N 0.6219(6) 0.9215(6) 0.8327(6) 0.034(3) Uani 1 1 d . . . . .
C1 C 0.0693(8) 0.9227(7) 1.1952(8) 0.044(4) Uani 1 1 d D U . . .
C2 C 0.1325(7) 0.8887(8) 1.1607(8) 0.040(4) Uani 1 1 d D . . . .
C9 C 0.3966(9) 0.8971(8) 1.1107(8) 0.046(4) Uani 1 1 d . . . . .
C4 C 0.2632(10) 0.8833(9) 1.1340(8) 0.056(5) Uani 1 1 d D . . . .
C11 C 0.6338(7) 0.8745(7) 0.8807(7) 0.032(3) Uani 1 1 d . U . . .
C3 C 0.2046(8) 0.9103(8) 1.1663(8) 0.041(4) Uani 1 1 d . U . . .
H21 H 0.214287 0.945549 1.193796 0.049 Uiso 1 1 calc R U . . .
C7 C 0.1172(9) 0.8443(7) 1.1126(8) 0.041(4) Uani 1 1 d . U . . .
H23 H 0.066745 0.833249 1.103541 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2448(10) 0.8408(9) 1.0842(10) 0.065(6) Uani 1 1 d D . . . .
H5 H 0.282153 0.828571 1.054034 0.078 Uiso 1 1 calc R U . . .
C6 C 0.1734(10) 0.8164(11) 1.0780(11) 0.067(7) Uani 1 1 d . . . . .
C13 C 0.7878(7) 0.9075(6) 0.8293(6) 0.031(3) Uani 1 1 d D U . . .
H13 H 0.750313 0.936067 0.814402 0.037 Uiso 1 1 calc R U . . .
C12 C 0.7685(7) 0.8611(6) 0.8742(7) 0.032(3) Uani 1 1 d D . . . .
C18 C 0.8251(6) 0.8239(7) 0.9008(7) 0.036(4) Uani 1 1 d D U . . .
H18 H 0.812815 0.795308 0.934709 0.043 Uiso 1 1 calc R U . . .
C16 C 0.9112(9) 0.8735(8) 0.8331(8) 0.046(4) Uani 1 1 d D . . . .
H16 H 0.960923 0.878861 0.817834 0.055 Uiso 1 1 calc R U . . .
C14 C 0.8564(8) 0.9131(7) 0.8067(7) 0.040(4) Uani 1 1 d D . . . .
C17 C 0.8995(6) 0.8270(7) 0.8797(7) 0.033(3) Uani 1 1 d D U . . .
C15 C 0.8759(9) 0.9570(8) 0.7556(8) 0.044(4) Uani 1 1 d . U . . .
C8 C 0.1569(9) 0.7632(8) 1.0295(8) 0.042(4) Uani 1 1 d . 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
O5 C10 1.218(18) . ?
O5 Zn1 1.923(9) 8_564 ?
C10 O6 1.31(2) . ?
C10 C17 1.471(12) . ?
Zn1 O3 1.886(11) 8_564 ?
Zn1 N6 2.022(13) . ?
Zn1 N4 2.062(12) . ?
Zn2 O1 1.909(9) . ?
Zn2 O1 1.909(9) 2_575 ?
Zn2 N8 2.084(12) 4_475 ?
Zn2 N8 2.084(12) 3 ?
Zn3 O8 1.925(12) 3_655 ?
Zn3 O8 1.925(12) 4_475 ?
Zn3 N2 2.023(12) 2_675 ?
Zn3 N2 2.023(12) . ?
O1 C1 1.280(17) . ?
O2 C1 1.292(17) . ?
O3 C8 1.26(2) . ?
O8 C15 1.21(2) . ?
O4 C8 1.101(19) . ?
O7 C15 1.16(2) . ?
N2 N3 1.314(17) . ?
N2 C9 1.322(19) . ?
N4 N3 1.252(17) . ?
N4 N5 1.330(18) . ?
N6 N7 1.261(18) . ?
N6 C11 1.356(18) . ?
N8 N9 1.279(16) . ?
N8 N7 1.343(18) . ?
N10 C11 1.282(19) . ?
N10 C12 1.410(18) . ?
N10 H10 0.8800 . ?
N1 C9 1.33(2) . ?
N1 C4 1.41(2) . ?
N1 H1 0.8800 . ?
N3 H20 0.8800 . ?
N5 C9 1.413(18) . ?
N7 H22 0.8800 . ?
N9 C11 1.417(17) . ?
C1 C2 1.516(12) . ?
C2 C3 1.37(2) . ?
C2 C7 1.39(2) . ?
C4 C3 1.37(2) . ?
C4 C5 1.404(13) . ?
C3 H21 0.9500 . ?
C7 C6 1.36(2) . ?
C7 H23 0.9500 . ?
C5 C6 1.38(2) . ?
C5 H5 0.9500 . ?
C6 C8 1.53(2) . ?
C13 C14 1.318(19) . ?
C13 C12 1.390(12) . ?
C13 H13 0.9500 . ?
C12 C18 1.391(12) . ?
C18 C17 1.402(12) . ?
C18 H18 0.9500 . ?
C16 C17 1.39(2) . ?
C16 C14 1.396(12) . ?
C16 H16 0.9500 . ?
C14 C15 1.45(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
C10 O5 Zn1 114.2(9) . 8_564 ?
O5 C10 O6 124.7(13) . . ?
O5 C10 C17 121.2(13) . . ?
O6 C10 C17 113.9(13) . . ?
O3 Zn1 O5 113.9(5) 8_564 8_464 ?
O3 Zn1 N6 122.2(5) 8_564 . ?
O5 Zn1 N6 111.6(5) 8_464 . ?
O3 Zn1 N4 98.0(5) 8_564 . ?
O5 Zn1 N4 101.5(4) 8_464 . ?
N6 Zn1 N4 105.9(5) . . ?
O1 Zn2 O1 127.5(6) . 2_575 ?
O1 Zn2 N8 100.2(4) . 4_475 ?
O1 Zn2 N8 109.5(4) 2_575 4_475 ?
O1 Zn2 N8 109.5(4) . 3 ?
O1 Zn2 N8 100.2(4) 2_575 3 ?
N8 Zn2 N8 109.5(7) 4_475 3 ?
O8 Zn3 O8 107.7(13) 3_655 4_475 ?
O8 Zn3 N2 121.2(5) 3_655 2_675 ?
O8 Zn3 N2 100.3(6) 4_475 2_675 ?
O8 Zn3 N2 100.3(6) 3_655 . ?
O8 Zn3 N2 121.2(5) 4_475 . ?
N2 Zn3 N2 107.6(7) 2_675 . ?
C1 O1 Zn2 113.5(8) . . ?
C8 O3 Zn1 135.7(10) . 8_464 ?
C15 O8 Zn3 138.8(12) . 3_654 ?
N3 N2 C9 109.4(12) . . ?
N3 N2 Zn3 113.9(8) . . ?
C9 N2 Zn3 136.4(10) . . ?
N3 N4 N5 114.7(12) . . ?
N3 N4 Zn1 126.6(9) . . ?
N5 N4 Zn1 118.7(9) . . ?
N7 N6 C11 111.1(13) . . ?
N7 N6 Zn1 113.3(10) . . ?
C11 N6 Zn1 135.5(10) . . ?
N9 N8 N7 115.3(12) . . ?
N9 N8 Zn2 120.2(8) . 3_554 ?
N7 N8 Zn2 124.4(9) . 3_554 ?
C11 N10 C12 128.6(14) . . ?
C11 N10 H10 115.7 . . ?
C12 N10 H10 115.7 . . ?
C9 N1 C4 126.8(15) . . ?
C9 N1 H1 116.6 . . ?
C4 N1 H1 116.6 . . ?
N4 N3 N2 107.3(12) . . ?
N4 N3 H20 126.4 . . ?
N2 N3 H20 126.4 . . ?
N4 N5 C9 101.6(12) . . ?
N6 N7 N8 104.8(13) . . ?
N6 N7 H22 127.6 . . ?
N8 N7 H22 127.6 . . ?
N8 N9 C11 102.0(10) . . ?
O1 C1 O2 125.1(12) . . ?
O1 C1 C2 118.6(12) . . ?
O2 C1 C2 115.8(12) . . ?
C3 C2 C7 117.7(12) . . ?
C3 C2 C1 120.4(13) . . ?
C7 C2 C1 120.5(13) . . ?
N2 C9 N1 124.9(14) . . ?
N2 C9 N5 107.0(12) . . ?
N1 C9 N5 128.1(15) . . ?
C3 C4 N1 117.8(14) . . ?
C3 C4 C5 116.4(15) . . ?
N1 C4 C5 124.9(15) . . ?
N10 C11 N6 125.7(14) . . ?
N10 C11 N9 128.0(13) . . ?
N6 C11 N9 106.3(11) . . ?
C4 C3 C2 122.9(14) . . ?
C4 C3 H21 118.6 . . ?
C2 C3 H21 118.6 . . ?
C6 C7 C2 121.2(15) . . ?
C6 C7 H23 119.4 . . ?
C2 C7 H23 119.4 . . ?
C6 C5 C4 121.3(15) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 118.3(15) . . ?
C5 C6 C8 120.5(14) . . ?
C7 C6 C8 121.0(15) . . ?
C14 C13 C12 122.1(12) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
N10 C12 C18 115.5(11) . . ?
N10 C12 C13 126.0(11) . . ?
C18 C12 C13 118.5(12) . . ?
C12 C18 C17 122.7(13) . . ?
C12 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C17 C16 C14 125.8(14) . . ?
C17 C16 H16 117.1 . . ?
C14 C16 H16 117.1 . . ?
C13 C14 C15 122.8(14) . . ?
C13 C14 C16 117.4(14) . . ?
C15 C14 C16 119.8(14) . . ?
C16 C17 C18 113.1(12) . . ?
C16 C17 C10 125.4(12) . . ?
C18 C17 C10 121.5(12) . . ?
O7 C15 O8 117.6(17) . . ?
O7 C15 C14 122.7(18) . . ?
O8 C15 C14 119.7(14) . . ?
O4 C8 O3 125.1(16) . . ?
O4 C8 C6 120.4(17) . . ?
O3 C8 C6 114.1(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O5 C10 O6 6(3) 8_564 . . . ?
Zn1 O5 C10 C17 180.0(14) 8_564 . . . ?
N5 N4 N3 N2 0.8(17) . . . . ?
Zn1 N4 N3 N2 -176.4(9) . . . . ?
C9 N2 N3 N4 0.2(17) . . . . ?
Zn3 N2 N3 N4 175.6(9) . . . . ?
N3 N4 N5 C9 -1.4(18) . . . . ?
Zn1 N4 N5 C9 176.0(10) . . . . ?
C11 N6 N7 N8 -6.0(17) . . . . ?
Zn1 N6 N7 N8 176.2(9) . . . . ?
N9 N8 N7 N6 7.6(18) . . . . ?
Zn2 N8 N7 N6 -176.5(10) 3_554 . . . ?
N7 N8 N9 C11 -5.7(17) . . . . ?
Zn2 N8 N9 C11 178.3(9) 3_554 . . . ?
Zn2 O1 C1 O2 -7(2) . . . . ?
Zn2 O1 C1 C2 -178.1(12) . . . . ?
O1 C1 C2 C3 -14(3) . . . . ?
O2 C1 C2 C3 174.1(17) . . . . ?
O1 C1 C2 C7 -179.8(15) . . . . ?
O2 C1 C2 C7 8(2) . . . . ?
N3 N2 C9 N1 -179.5(19) . . . . ?
Zn3 N2 C9 N1 7(3) . . . . ?
N3 N2 C9 N5 -1.1(19) . . . . ?
Zn3 N2 C9 N5 -175.0(11) . . . . ?
C4 N1 C9 N2 166(2) . . . . ?
C4 N1 C9 N5 -12(4) . . . . ?
N4 N5 C9 N2 1.4(18) . . . . ?
N4 N5 C9 N1 180(2) . . . . ?
C9 N1 C4 C3 -166(2) . . . . ?
C9 N1 C4 C5 2(4) . . . . ?
C12 N10 C11 N6 -178.1(17) . . . . ?
C12 N10 C11 N9 0(3) . . . . ?
N7 N6 C11 N10 -178.8(18) . . . . ?
Zn1 N6 C11 N10 -2(3) . . . . ?
N7 N6 C11 N9 2.9(18) . . . . ?
Zn1 N6 C11 N9 -180.0(11) . . . . ?
N8 N9 C11 N10 -176.6(18) . . . . ?
N8 N9 C11 N6 1.7(16) . . . . ?
N1 C4 C3 C2 -177.5(19) . . . . ?
C5 C4 C3 C2 13(3) . . . . ?
C7 C2 C3 C4 -11(3) . . . . ?
C1 C2 C3 C4 -176.9(17) . . . . ?
C3 C2 C7 C6 9(3) . . . . ?
C1 C2 C7 C6 175.5(18) . . . . ?
C3 C4 C5 C6 -15(3) . . . . ?
N1 C4 C5 C6 177(2) . . . . ?
C4 C5 C6 C7 14(4) . . . . ?
C4 C5 C6 C8 -171(2) . . . . ?
C2 C7 C6 C5 -11(3) . . . . ?
C2 C7 C6 C8 174.3(18) . . . . ?
C11 N10 C12 C18 -177.3(18) . . . . ?
C11 N10 C12 C13 5(3) . . . . ?
C14 C13 C12 N10 -175.9(17) . . . . ?
C14 C13 C12 C18 7(2) . . . . ?
N10 C12 C18 C17 175.9(16) . . . . ?
C13 C12 C18 C17 -6(2) . . . . ?
C12 C13 C14 C15 174.1(15) . . . . ?
C12 C13 C14 C16 -5(2) . . . . ?
C17 C16 C14 C13 2(3) . . . . ?
C17 C16 C14 C15 -176.4(16) . . . . ?
C14 C16 C17 C18 -2(2) . . . . ?
C14 C16 C17 C10 179.9(17) . . . . ?
C12 C18 C17 C16 4(2) . . . . ?
C12 C18 C17 C10 -177.8(16) . . . . ?
O5 C10 C17 C16 -179.4(17) . . . . ?
O6 C10 C17 C16 -5(3) . . . . ?
O5 C10 C17 C18 3(3) . . . . ?
O6 C10 C17 C18 177.4(17) . . . . ?
Zn3 O8 C15 O7 16(4) 3_654 . . . ?
Zn3 O8 C15 C14 -162.7(17) 3_654 . . . ?
C13 C14 C15 O7 18(3) . . . . ?
C16 C14 C15 O7 -164(2) . . . . ?
C13 C14 C15 O8 -164.1(19) . . . . ?
C16 C14 C15 O8 15(3) . . . . ?
Zn1 O3 C8 O4 -14(3) 8_464 . . . ?
Zn1 O3 C8 C6 158.6(14) 8_464 . . . ?
C5 C6 C8 O4 -13(4) . . . . ?
C7 C6 C8 O4 162(2) . . . . ?
C5 C6 C8 O3 174(2) . . . . ?
C7 C6 C8 O3 -11(3) . . . . ?

_refine_diff_density_max         1.020
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.137


# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.022 0.000 -0.013 4166 1289 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1495622'
_audit_update_record             
;
2017-02-12 deposited with the CCDC.
2017-02-15 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            'C18 H8 Cd2 N10 O8'
_chemical_formula_weight         717.16

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                   22.552(5)
_cell_length_b                   22.119(4)
_cell_length_c                   19.125(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.67(3)
_cell_angle_gamma                90
_cell_volume                     8669(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12283
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.6

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_F_000             2768.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.018
_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      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  SCX-MINI
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43431
_diffrn_reflns_av_unetI/netI     0.1725
_diffrn_reflns_av_R_equivalents  0.1872
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.992
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9954
_reflns_number_gt                4787
_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       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          Some



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1436P)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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9904
_refine_ls_number_parameters     345
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.0934
_refine_ls_wR_factor_ref         0.3189
_refine_ls_wR_factor_gt          0.2841
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.019
_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
C9 C 0.1705(6) 0.5370(5) 0.8555(8) 0.060(4) Uani 1 1 d . . . . .
C6 C 0.3415(5) 0.5748(5) 1.1165(6) 0.047(3) Uani 1 1 d . . . . .
N9 N 0.1482(4) 0.5569(4) 0.7859(5) 0.044(2) Uani 1 1 d . . . . .
N8 N 0.0918(4) 0.5267(4) 0.7472(5) 0.053(2) Uani 1 1 d . . . . .
N7 N 0.0810(4) 0.4919(4) 0.7944(6) 0.051(2) Uani 1 1 d . . . . .
N6 N 0.1314(4) 0.4949(4) 0.8681(6) 0.058(3) Uani 1 1 d . . . . .
N10 N 0.2308(6) 0.5548(6) 0.9143(6) 0.100(5) Uani 1 1 d D . . . .
H10 H 0.254839 0.575742 0.898394 0.120 Uiso 1 1 calc DR U . . .
O5 O -0.0022(5) 0.3830(4) 0.8630(5) 0.070(3) Uani 1 1 d . . . . .
O6 O -0.0706(4) 0.3503(4) 0.7533(5) 0.069(3) Uani 1 1 d . . . . .
C10 C -0.0457(6) 0.3478(5) 0.8234(8) 0.054(3) Uani 1 1 d . . . . .
O7 O -0.2318(4) 0.1937(4) 0.7389(5) 0.068(2) Uani 1 1 d . . . . .
O8 O -0.2260(4) 0.1517(4) 0.8472(4) 0.055(2) Uani 1 1 d . . . . .
C17 C -0.2038(5) 0.1872(5) 0.8114(7) 0.052(3) Uani 1 1 d . . . . .
C13 C -0.1459(6) 0.2231(5) 0.8552(7) 0.054(3) Uani 1 1 d . . . . .
C12 C -0.1255(6) 0.2648(5) 0.8193(6) 0.054(3) Uani 1 1 d . . . . .
H12 H -0.146646 0.270677 0.766415 0.065 Uiso 1 1 calc R U . . .
C11 C -0.0668(6) 0.3016(6) 0.8685(7) 0.059(3) Uani 1 1 d . . . . .
O4 O 0.4198(4) 0.6509(4) 1.1288(4) 0.054(2) Uani 1 1 d . . . . .
O3 O 0.4223(4) 0.6111(3) 1.2331(5) 0.056(2) Uani 1 1 d . . . . .
C8 C 0.3969(6) 0.6121(5) 1.1637(7) 0.048(3) Uani 1 1 d . . . . .
Cd1 Cd 0.18920(3) 0.38094(3) 1.22429(4) 0.0350(3) Uani 1 1 d . . . . .
Cd2 Cd 0.000000 0.18521(5) 1.250000 0.0358(3) Uani 1 2 d S T P . .
Cd3 Cd 0.000000 0.42498(5) 0.750000 0.0352(3) Uani 1 2 d S T P . .
C1 C 0.2359(6) 0.4562(6) 1.1473(7) 0.055(3) Uani 1 1 d . . . . .
N2 N 0.1032(4) 0.3164(4) 1.1811(5) 0.042(2) Uani 1 1 d . . . . .
N4 N 0.0389(5) 0.2515(4) 1.1894(5) 0.050(2) Uani 1 1 d . . . . .
O1 O 0.2638(4) 0.4548(4) 1.2222(5) 0.070(3) Uani 1 1 d . . . . .
C2 C 0.2645(6) 0.4970(5) 1.1108(6) 0.050(3) Uani 1 1 d . . . . .
C18 C 0.0205(5) 0.2631(6) 1.1131(6) 0.056(3) Uani 1 1 d . . . . .
N3 N 0.0928(4) 0.2849(4) 1.2303(5) 0.050(3) Uani 1 1 d . . . . .
O2 O 0.1875(4) 0.4247(4) 1.1104(5) 0.078(3) Uani 1 1 d . . . . .
N1 N 0.0626(4) 0.3054(5) 1.1068(5) 0.057(3) Uani 1 1 d . . . . .
C15 C -0.0572(6) 0.2455(6) 0.9786(6) 0.060(4) Uani 1 1 d . . . . .
C16 C -0.0378(6) 0.2928(6) 0.9432(6) 0.059(3) Uani 1 1 d . . . . .
H16 H -0.003983 0.318313 0.973313 0.071 Uiso 1 1 calc R U . . .
C7 C 0.3163(5) 0.5324(5) 1.1502(6) 0.050(3) Uani 1 1 d . . . . .
H7 H 0.336462 0.528160 1.203410 0.059 Uiso 1 1 calc R U . . .
N5 N -0.0275(5) 0.2344(6) 1.0579(6) 0.091(4) Uani 1 1 d . . . . .
H5 H -0.043128 0.204113 1.072865 0.109 Uiso 1 1 calc R U . . .
C4 C 0.2583(6) 0.5447(6) 0.9927(6) 0.060(3) Uani 1 1 d . . . . .
C5 C 0.3108(6) 0.5804(6) 1.0363(7) 0.068(4) Uani 1 1 d . . . . .
H5A H 0.326130 0.608778 1.012019 0.081 Uiso 1 1 calc R U . . .
C3 C 0.2319(5) 0.5024(6) 1.0306(7) 0.063(3) Uani 1 1 d . . . . .
H3 H 0.194716 0.479813 1.002612 0.075 Uiso 1 1 calc R U . . .
C14 C -0.1098(5) 0.2112(5) 0.9350(6) 0.058(3) Uani 1 1 d . . . . .
H14 H -0.122384 0.179503 0.957772 0.069 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
C9 N9 1.287(15) . ?
C9 N6 1.371(13) . ?
C9 N10 1.411(15) . ?
C6 C7 1.387(14) . ?
C6 C5 1.400(15) . ?
C6 C8 1.454(15) . ?
N9 N8 1.351(12) . ?
N9 Cd1 2.246(8) 6_565 ?
N8 N7 1.286(11) . ?
N7 N6 1.394(13) . ?
N7 Cd3 2.226(8) . ?
N10 C4 1.381(14) . ?
O5 C10 1.234(13) . ?
O5 Cd3 2.372(8) . ?
O6 C10 1.220(13) . ?
O6 Cd3 2.314(7) . ?
C10 C11 1.535(16) . ?
O7 C17 1.268(13) . ?
O7 Cd1 2.358(7) 8_455 ?
O8 C17 1.275(12) . ?
O8 Cd1 2.440(7) 8_455 ?
C17 C13 1.459(15) . ?
C17 Cd1 2.740(9) 8_455 ?
C13 C12 1.340(14) . ?
C13 C14 1.423(15) . ?
C12 C11 1.504(15) . ?
C11 C16 1.313(15) . ?
O4 C8 1.318(13) . ?
O4 Cd2 2.391(7) 3 ?
O3 C8 1.206(13) . ?
O3 Cd2 2.321(7) 3 ?
C8 Cd2 2.747(12) 3 ?
Cd1 N2 2.269(7) . ?
Cd1 O1 2.358(7) . ?
Cd1 O2 2.369(8) . ?
Cd2 N4 2.261(8) . ?
Cd2 N4 2.261(8) 2_557 ?
C1 O2 1.238(13) . ?
C1 O1 1.303(14) . ?
C1 C2 1.447(14) . ?
N2 N3 1.268(11) . ?
N2 N1 1.353(12) . ?
N4 N3 1.357(11) . ?
N4 C18 1.363(13) . ?
C2 C7 1.345(15) . ?
C2 C3 1.403(16) . ?
C18 N5 1.318(13) . ?
C18 N1 1.374(13) . ?
C15 C14 1.361(14) . ?
C15 N5 1.400(14) . ?
C15 C16 1.411(14) . ?
C4 C5 1.378(15) . ?
C4 C3 1.452(14) . ?

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 C9 N6 114.3(10) . . ?
N9 C9 N10 124.0(10) . . ?
N6 C9 N10 121.7(12) . . ?
C7 C6 C5 117.2(10) . . ?
C7 C6 C8 120.5(10) . . ?
C5 C6 C8 122.2(10) . . ?
C9 N9 N8 105.7(8) . . ?
C9 N9 Cd1 133.0(7) . 6_565 ?
N8 N9 Cd1 120.9(7) . 6_565 ?
N7 N8 N9 108.8(8) . . ?
N8 N7 N6 111.5(8) . . ?
N8 N7 Cd3 119.7(7) . . ?
N6 N7 Cd3 127.6(7) . . ?
C9 N6 N7 99.7(9) . . ?
C4 N10 C9 131.8(10) . . ?
C10 O5 Cd3 90.1(7) . . ?
C10 O6 Cd3 93.2(7) . . ?
O6 C10 O5 122.0(11) . . ?
O6 C10 C11 122.7(11) . . ?
O5 C10 C11 115.4(11) . . ?
C17 O7 Cd1 93.3(6) . 8_455 ?
C17 O8 Cd1 89.4(6) . 8_455 ?
O7 C17 O8 122.0(9) . . ?
O7 C17 C13 118.9(10) . . ?
O8 C17 C13 119.0(10) . . ?
O7 C17 Cd1 59.2(5) . 8_455 ?
O8 C17 Cd1 62.9(5) . 8_455 ?
C13 C17 Cd1 177.6(9) . 8_455 ?
C12 C13 C14 120.8(11) . . ?
C12 C13 C17 119.8(11) . . ?
C14 C13 C17 119.3(10) . . ?
C13 C12 C11 116.9(11) . . ?
C16 C11 C12 120.6(11) . . ?
C16 C11 C10 125.4(11) . . ?
C12 C11 C10 114.0(10) . . ?
C8 O4 Cd2 90.8(6) . 3 ?
C8 O3 Cd2 97.2(7) . 3 ?
O3 C8 O4 117.5(11) . . ?
O3 C8 C6 124.3(11) . . ?
O4 C8 C6 118.2(10) . . ?
O3 C8 Cd2 57.0(6) . 3 ?
O4 C8 Cd2 60.5(5) . 3 ?
C6 C8 Cd2 178.4(9) . 3 ?
N9 Cd1 N2 95.7(3) 6_566 . ?
N9 Cd1 O1 92.2(3) 6_566 . ?
N2 Cd1 O1 159.7(3) . . ?
N9 Cd1 O7 145.3(3) 6_566 8_556 ?
N2 Cd1 O7 95.2(3) . 8_556 ?
O1 Cd1 O7 88.7(3) . 8_556 ?
N9 Cd1 O2 112.4(3) 6_566 . ?
N2 Cd1 O2 103.8(3) . . ?
O1 Cd1 O2 55.9(3) . . ?
O7 Cd1 O2 96.7(3) 8_556 . ?
N9 Cd1 O8 90.2(3) 6_566 8_556 ?
N2 Cd1 O8 111.8(3) . 8_556 ?
O1 Cd1 O8 86.7(3) . 8_556 ?
O7 Cd1 O8 55.2(3) 8_556 8_556 ?
O2 Cd1 O8 135.4(3) . 8_556 ?
N9 Cd1 C17 117.9(3) 6_566 8_556 ?
N2 Cd1 C17 106.1(3) . 8_556 ?
O1 Cd1 C17 86.4(4) . 8_556 ?
O7 Cd1 C17 27.5(3) 8_556 8_556 ?
O2 Cd1 C17 117.1(4) . 8_556 ?
O8 Cd1 C17 27.7(3) 8_556 8_556 ?
N4 Cd2 N4 99.2(4) . 2_557 ?
N4 Cd2 O3 144.9(3) . 3_445 ?
N4 Cd2 O3 95.6(3) 2_557 3_445 ?
N4 Cd2 O3 95.6(3) . 4_547 ?
N4 Cd2 O3 144.9(3) 2_557 4_547 ?
O3 Cd2 O3 90.1(4) 3_445 4_547 ?
N4 Cd2 O4 90.4(3) . 3_445 ?
N4 Cd2 O4 113.9(3) 2_557 3_445 ?
O3 Cd2 O4 54.5(3) 3_445 3_445 ?
O3 Cd2 O4 97.6(3) 4_547 3_445 ?
N4 Cd2 O4 113.9(3) . 4_547 ?
N4 Cd2 O4 90.4(3) 2_557 4_547 ?
O3 Cd2 O4 97.6(3) 3_445 4_547 ?
O3 Cd2 O4 54.5(3) 4_547 4_547 ?
O4 Cd2 O4 143.0(4) 3_445 4_547 ?
N4 Cd2 C8 119.1(4) . 3_445 ?
N4 Cd2 C8 106.1(3) 2_557 3_445 ?
O3 Cd2 C8 25.8(3) 3_445 3_445 ?
O3 Cd2 C8 93.9(3) 4_547 3_445 ?
O4 Cd2 C8 28.7(3) 3_445 3_445 ?
O4 Cd2 C8 120.2(3) 4_547 3_445 ?
N4 Cd2 C8 106.1(3) . 4_547 ?
N4 Cd2 C8 119.1(4) 2_557 4_547 ?
O3 Cd2 C8 93.9(3) 3_445 4_547 ?
O3 Cd2 C8 25.8(3) 4_547 4_547 ?
O4 Cd2 C8 120.2(3) 3_445 4_547 ?
O4 Cd2 C8 28.7(3) 4_547 4_547 ?
C8 Cd2 C8 107.8(5) 3_445 4_547 ?
N7 Cd3 N7 96.6(5) . 2_556 ?
N7 Cd3 O6 158.3(3) . . ?
N7 Cd3 O6 91.2(3) 2_556 . ?
N7 Cd3 O6 91.2(3) . 2_556 ?
N7 Cd3 O6 158.3(3) 2_556 2_556 ?
O6 Cd3 O6 88.9(5) . 2_556 ?
N7 Cd3 O5 106.4(3) . 2_556 ?
N7 Cd3 O5 103.8(3) 2_556 2_556 ?
O6 Cd3 O5 91.3(3) . 2_556 ?
O6 Cd3 O5 54.5(3) 2_556 2_556 ?
N7 Cd3 O5 103.8(3) . . ?
N7 Cd3 O5 106.4(3) 2_556 . ?
O6 Cd3 O5 54.5(3) . . ?
O6 Cd3 O5 91.3(3) 2_556 . ?
O5 Cd3 O5 133.9(4) 2_556 . ?
N7 Cd3 C10 101.0(4) . 2_556 ?
N7 Cd3 C10 131.2(4) 2_556 2_556 ?
O6 Cd3 C10 88.8(3) . 2_556 ?
O6 Cd3 C10 27.1(3) 2_556 2_556 ?
O5 Cd3 C10 27.5(3) 2_556 2_556 ?
O5 Cd3 C10 112.8(4) . 2_556 ?
O2 C1 O1 121.3(10) . . ?
O2 C1 C2 122.8(12) . . ?
O1 C1 C2 115.9(10) . . ?
N3 N2 N1 115.3(8) . . ?
N3 N2 Cd1 118.0(6) . . ?
N1 N2 Cd1 126.6(6) . . ?
N3 N4 C18 108.3(8) . . ?
N3 N4 Cd2 120.2(7) . . ?
C18 N4 Cd2 131.3(7) . . ?
C1 O1 Cd1 90.8(7) . . ?
C7 C2 C3 119.9(10) . . ?
C7 C2 C1 123.4(11) . . ?
C3 C2 C1 116.4(11) . . ?
N5 C18 N4 123.3(10) . . ?
N5 C18 N1 128.6(10) . . ?
N4 C18 N1 108.0(9) . . ?
N2 N3 N4 105.6(8) . . ?
C1 O2 Cd1 92.0(7) . . ?
N2 N1 C18 102.6(8) . . ?
C14 C15 N5 117.8(10) . . ?
C14 C15 C16 119.0(10) . . ?
N5 C15 C16 123.1(10) . . ?
C11 C16 C15 121.2(11) . . ?
C2 C7 C6 124.2(11) . . ?
C18 N5 C15 130.2(10) . . ?
C5 C4 N10 116.6(10) . . ?
C5 C4 C3 119.6(11) . . ?
N10 C4 C3 123.6(10) . . ?
C4 C5 C6 121.3(10) . . ?
C2 C3 C4 117.6(11) . . ?
C15 C14 C13 121.0(10) . . ?

_refine_diff_density_max         1.967
_refine_diff_density_min         -1.720
_refine_diff_density_rms         0.202


# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.001 -0.016 2466 689 ' '
2 0.564 0.250 -0.186 556 117 ' '
3 0.064 0.750 -0.186 556 117 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
