# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_zn
_database_code_depnum_ccdc_archive 'CCDC 1505801'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H10 Br4 N8 O2 Zn'
_chemical_formula_sum            'C18 H10 Br4 N8 O2 Zn'
_chemical_formula_weight         755.35

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/c '
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   12.6370(6)
_cell_length_b                   8.9158(3)
_cell_length_c                   10.3960(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.151(4)
_cell_angle_gamma                90.00
_cell_volume                     1152.97(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1528
_cell_measurement_theta_min      3.6010
_cell_measurement_theta_max      27.4060

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    8.031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.246
_exptl_absorpt_correction_T_max  0.414
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4376
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2039
_reflns_number_gt                1598
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1010P)²+13.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2039
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.1987
_refine_ls_wR_factor_gt          0.1800
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.5000 0.5000 0.0302(4) Uani 1 2 d S . .
Br1 Br 0.20461(9) 0.31909(13) 0.89786(9) 0.0496(4) Uani 1 1 d . . .
Br2 Br 0.57848(15) 0.5990(4) 0.7903(2) 0.1561(14) Uani 1 1 d . . .
O1 O 0.1216(5) 0.3961(7) 0.6176(6) 0.0368(15) Uani 1 1 d . . .
C7 C 0.2233(8) 0.5859(11) 0.4394(9) 0.039(2) Uani 1 1 d . . .
H7 H 0.2663 0.6384 0.3909 0.046 Uiso 1 1 calc R . .
C6 C 0.3802(10) 0.5816(16) 0.6104(11) 0.070(4) Uani 1 1 d . . .
H6 H 0.4161 0.6339 0.5537 0.084 Uiso 1 1 calc R . .
C1 C 0.2722(8) 0.5358(12) 0.5692(9) 0.043(2) Uani 1 1 d . . .
C2 C 0.2166(7) 0.4501(10) 0.6523(9) 0.034(2) Uani 1 1 d . . .
C3 C 0.2753(8) 0.4266(12) 0.7805(9) 0.043(2) Uani 1 1 d . . .
C5 C 0.4318(10) 0.5477(19) 0.7353(12) 0.080(5) Uani 1 1 d . . .
C4 C 0.3780(10) 0.4722(15) 0.8216(10) 0.064(4) Uani 1 1 d . . .
H4 H 0.4122 0.4532 0.9068 0.077 Uiso 1 1 calc R . .
N4 N 0.1250(6) 0.5629(8) 0.3868(6) 0.0316(16) Uani 1 1 d . . .
N2 N 0.0467(7) 0.7933(8) 0.1098(7) 0.0347(17) Uani 1 1 d . . .
N3 N 0.1005(6) 0.6315(9) 0.2613(7) 0.0341(17) Uani 1 1 d . . .
N1 N 0.0654(8) 0.6604(9) 0.0510(7) 0.045(2) Uani 1 1 d . . .
C8 C 0.0962(8) 0.5635(11) 0.1434(9) 0.041(2) Uani 1 1 d . . .
H8A H 0.1128 0.4635 0.1308 0.049 Uiso 1 1 calc R . .
C9 C 0.0685(7) 0.7712(10) 0.2364(8) 0.034(2) Uani 1 1 d . . .
H9A H 0.0624 0.8432 0.2994 0.041 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0356(8) 0.0367(8) 0.0148(6) 0.0001(6) -0.0051(5) 0.0004(6)
Br1 0.0523(7) 0.0661(8) 0.0266(5) 0.0139(5) -0.0036(4) -0.0093(5)
Br2 0.0770(12) 0.272(3) 0.0970(14) 0.0934(17) -0.0470(10) -0.0953(16)
O1 0.044(4) 0.037(3) 0.024(3) 0.006(3) -0.007(3) -0.007(3)
C7 0.045(6) 0.046(6) 0.024(4) 0.010(4) 0.005(4) -0.003(4)
C6 0.058(7) 0.104(10) 0.041(6) 0.040(7) -0.011(5) -0.026(7)
C1 0.051(6) 0.047(6) 0.028(5) 0.006(4) -0.006(4) -0.007(5)
C2 0.037(5) 0.034(5) 0.027(4) 0.006(4) -0.002(4) 0.005(4)
C3 0.054(6) 0.051(6) 0.020(4) 0.010(4) -0.002(4) -0.005(5)
C5 0.049(7) 0.136(13) 0.046(7) 0.037(8) -0.017(6) -0.044(8)
C4 0.064(7) 0.090(9) 0.028(5) 0.027(6) -0.020(5) -0.031(7)
N4 0.043(4) 0.035(4) 0.012(3) 0.003(3) -0.008(3) 0.004(3)
N2 0.051(5) 0.034(4) 0.017(3) 0.008(3) 0.000(3) 0.000(3)
N3 0.047(4) 0.037(4) 0.015(3) 0.005(3) -0.004(3) -0.001(3)
N1 0.067(6) 0.047(5) 0.016(4) 0.000(3) -0.004(4) 0.001(4)
C8 0.062(6) 0.037(5) 0.022(4) 0.004(4) 0.003(4) -0.002(5)
C9 0.044(5) 0.036(5) 0.019(4) -0.001(4) -0.001(4) 0.002(4)

_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 2.013(6) . ?
Zn1 O1 2.013(6) 3_566 ?
Zn1 N2 2.194(7) 2_545 ?
Zn1 N2 2.194(7) 4_576 ?
Zn1 N4 2.202(8) . ?
Zn1 N4 2.202(8) 3_566 ?
Br1 C3 1.895(10) . ?
Br2 C5 1.897(11) . ?
O1 C2 1.285(11) . ?
C7 N4 1.282(12) . ?
C7 C1 1.452(12) . ?
C7 H7 0.9300 . ?
C6 C5 1.380(15) . ?
C6 C1 1.417(15) . ?
C6 H6 0.9300 . ?
C1 C2 1.427(14) . ?
C2 C3 1.422(12) . ?
C3 C4 1.355(15) . ?
C5 C4 1.391(16) . ?
C4 H4 0.9300 . ?
N4 N3 1.425(9) . ?
N2 C9 1.311(11) . ?
N2 N1 1.372(11) . ?
N2 Zn1 2.194(7) 2 ?
N3 C9 1.321(12) . ?
N3 C8 1.361(12) . ?
N1 C8 1.300(12) . ?
C8 H8A 0.9300 . ?
C9 H9A 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 O1 180.000(1) . 3_566 ?
O1 Zn1 N2 92.1(3) . 2_545 ?
O1 Zn1 N2 87.9(3) 3_566 2_545 ?
O1 Zn1 N2 87.9(3) . 4_576 ?
O1 Zn1 N2 92.1(3) 3_566 4_576 ?
N2 Zn1 N2 180.0(3) 2_545 4_576 ?
O1 Zn1 N4 84.2(3) . . ?
O1 Zn1 N4 95.8(3) 3_566 . ?
N2 Zn1 N4 95.1(3) 2_545 . ?
N2 Zn1 N4 84.9(3) 4_576 . ?
O1 Zn1 N4 95.8(3) . 3_566 ?
O1 Zn1 N4 84.2(3) 3_566 3_566 ?
N2 Zn1 N4 84.9(3) 2_545 3_566 ?
N2 Zn1 N4 95.1(3) 4_576 3_566 ?
N4 Zn1 N4 180.000(1) . 3_566 ?
C2 O1 Zn1 125.0(6) . . ?
N4 C7 C1 124.6(9) . . ?
N4 C7 H7 117.7 . . ?
C1 C7 H7 117.7 . . ?
C5 C6 C1 119.4(10) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C6 C1 C2 121.5(9) . . ?
C6 C1 C7 114.9(9) . . ?
C2 C1 C7 123.6(9) . . ?
O1 C2 C1 124.5(8) . . ?
O1 C2 C3 121.0(8) . . ?
C1 C2 C3 114.5(8) . . ?
C4 C3 C2 124.3(9) . . ?
C4 C3 Br1 118.9(7) . . ?
C2 C3 Br1 116.8(7) . . ?
C6 C5 C4 120.6(11) . . ?
C6 C5 Br2 120.4(9) . . ?
C4 C5 Br2 119.0(8) . . ?
C3 C4 C5 119.4(9) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C7 N4 N3 111.1(7) . . ?
C7 N4 Zn1 123.0(6) . . ?
N3 N4 Zn1 122.5(5) . . ?
C9 N2 N1 107.2(7) . . ?
C9 N2 Zn1 129.7(6) . 2 ?
N1 N2 Zn1 123.0(5) . 2 ?
C9 N3 C8 106.3(7) . . ?
C9 N3 N4 126.5(7) . . ?
C8 N3 N4 127.0(8) . . ?
C8 N1 N2 107.3(7) . . ?
N1 C8 N3 109.2(9) . . ?
N1 C8 H8A 125.4 . . ?
N3 C8 H8A 125.4 . . ?
N2 C9 N3 110.0(8) . . ?
N2 C9 H9A 125.0 . . ?
N3 C9 H9A 125.0 . . ?

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
O1 Zn1 O1 C2 -132(100) 3_566 . . . ?
N2 Zn1 O1 C2 136.3(7) 2_545 . . . ?
N2 Zn1 O1 C2 -43.7(7) 4_576 . . . ?
N4 Zn1 O1 C2 41.5(7) . . . . ?
N4 Zn1 O1 C2 -138.5(7) 3_566 . . . ?
C5 C6 C1 C2 -3(2) . . . . ?
C5 C6 C1 C7 176.0(14) . . . . ?
N4 C7 C1 C6 -176.4(11) . . . . ?
N4 C7 C1 C2 2.1(17) . . . . ?
Zn1 O1 C2 C1 -37.6(13) . . . . ?
Zn1 O1 C2 C3 142.6(8) . . . . ?
C6 C1 C2 O1 -174.8(11) . . . . ?
C7 C1 C2 O1 6.8(16) . . . . ?
C6 C1 C2 C3 5.0(16) . . . . ?
C7 C1 C2 C3 -173.5(10) . . . . ?
O1 C2 C3 C4 175.9(11) . . . . ?
C1 C2 C3 C4 -3.9(17) . . . . ?
O1 C2 C3 Br1 -2.2(13) . . . . ?
C1 C2 C3 Br1 178.0(7) . . . . ?
C1 C6 C5 C4 -1(3) . . . . ?
C1 C6 C5 Br2 177.0(11) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
Br1 C3 C4 C5 178.3(12) . . . . ?
C6 C5 C4 C3 3(3) . . . . ?
Br2 C5 C4 C3 -175.8(11) . . . . ?
C1 C7 N4 N3 177.5(9) . . . . ?
C1 C7 N4 Zn1 17.8(14) . . . . ?
O1 Zn1 N4 C7 -31.9(8) . . . . ?
O1 Zn1 N4 C7 148.1(8) 3_566 . . . ?
N2 Zn1 N4 C7 -123.4(8) 2_545 . . . ?
N2 Zn1 N4 C7 56.6(8) 4_576 . . . ?
N4 Zn1 N4 C7 75(100) 3_566 . . . ?
O1 Zn1 N4 N3 170.7(6) . . . . ?
O1 Zn1 N4 N3 -9.3(6) 3_566 . . . ?
N2 Zn1 N4 N3 79.1(6) 2_545 . . . ?
N2 Zn1 N4 N3 -100.9(6) 4_576 . . . ?
N4 Zn1 N4 N3 -83(100) 3_566 . . . ?
C7 N4 N3 C9 -86.8(11) . . . . ?
Zn1 N4 N3 C9 73.0(10) . . . . ?
C7 N4 N3 C8 99.3(11) . . . . ?
Zn1 N4 N3 C8 -100.9(10) . . . . ?
C9 N2 N1 C8 0.8(11) . . . . ?
Zn1 N2 N1 C8 176.9(7) 2 . . . ?
N2 N1 C8 N3 -1.4(12) . . . . ?
C9 N3 C8 N1 1.5(12) . . . . ?
N4 N3 C8 N1 176.4(8) . . . . ?
N1 N2 C9 N3 0.2(11) . . . . ?
Zn1 N2 C9 N3 -175.6(6) 2 . . . ?
C8 N3 C9 N2 -1.0(11) . . . . ?
N4 N3 C9 N2 -176.0(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.845
_refine_diff_density_min         -2.404
_refine_diff_density_rms         0.182
####################################################################### 
# 
# 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_cd
_database_code_depnum_ccdc_archive 'CCDC 1505802'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H10 Br4 Cd N8 O2'
_chemical_formula_sum            'C18 H10 Br4 Cd N8 O2'
_chemical_formula_weight         802.35

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   7.8274(3)
_cell_length_b                   7.8274(3)
_cell_length_c                   36.8134(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2255.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1949
_cell_measurement_theta_min      3.7180
_cell_measurement_theta_max      28.1900

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512
_exptl_absorpt_coefficient_mu    8.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_T_max  0.234
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4795
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         26.36
_reflns_number_total             2300
_reflns_number_gt                2014
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0204P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(15)
_refine_ls_number_reflns         2300
_refine_ls_number_parameters     150
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0674
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.97107(5) -0.02893(5) 0.5000 0.02566(15) Uani 1 2 d S . .
Br1 Br 1.17717(11) -0.33693(10) 0.610775(18) 0.0536(2) Uani 1 1 d . . .
Br2 Br 0.96478(12) 0.18270(10) 0.704840(17) 0.0651(3) Uani 1 1 d . . .
O1 O 1.0815(5) -0.0794(5) 0.55374(9) 0.0338(10) Uani 1 1 d . . .
N2 N 0.9524(6) 0.6768(6) 0.49470(12) 0.0332(11) Uani 1 1 d . . .
C2 C 1.0600(6) -0.0146(7) 0.58492(14) 0.0281(13) Uani 1 1 d . . .
C1 C 0.9955(7) 0.1515(7) 0.59216(14) 0.0305(14) Uani 1 1 d . . .
N4 N 0.9670(7) 0.2533(6) 0.52931(13) 0.0342(12) Uani 1 1 d . . .
C4 C 1.0829(7) -0.0490(8) 0.65144(15) 0.0342(14) Uani 1 1 d . . .
H4 H 1.1175 -0.1147 0.6711 0.041 Uiso 1 1 calc R . .
C3 C 1.1024(7) -0.1086(7) 0.61683(15) 0.0307(14) Uani 1 1 d . . .
N1 N 0.8580(7) 0.5884(7) 0.46874(14) 0.0443(15) Uani 1 1 d . . .
N3 N 0.9414(7) 0.4088(6) 0.51056(12) 0.0322(13) Uani 1 1 d . . .
C5 C 1.0108(8) 0.1106(8) 0.65682(14) 0.0381(16) Uani 1 1 d . . .
C6 C 0.9726(9) 0.2110(7) 0.62786(14) 0.0363(15) Uani 1 1 d . . .
H6 H 0.9306 0.3207 0.6317 0.044 Uiso 1 1 calc R . .
C7 C 0.9572(8) 0.2753(7) 0.56429(15) 0.0317(14) Uani 1 1 d . . .
H7 H 0.9216 0.3824 0.5722 0.038 Uiso 1 1 calc R . .
C8 C 0.8543(9) 0.4307(8) 0.47891(16) 0.0440(19) Uani 1 1 d . . .
H8 H 0.7995 0.3436 0.4663 0.053 Uiso 1 1 calc R . .
C9 C 0.9996(8) 0.5671(7) 0.51919(15) 0.0363(17) Uani 1 1 d . . .
H9 H 1.0639 0.5932 0.5397 0.044 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.02798(19) 0.02798(19) 0.0210(3) 0.00206(18) -0.00206(18) 0.0015(3)
Br1 0.0710(5) 0.0497(5) 0.0401(4) 0.0021(4) -0.0118(4) 0.0262(4)
Br2 0.1043(7) 0.0652(5) 0.0258(3) -0.0113(4) 0.0087(4) -0.0071(5)
O1 0.041(3) 0.041(3) 0.0192(19) -0.0031(18) -0.0037(18) 0.0124(18)
N2 0.038(3) 0.029(3) 0.034(3) 0.003(2) -0.005(3) 0.004(2)
C2 0.026(3) 0.033(3) 0.025(3) 0.003(3) -0.006(2) -0.002(3)
C1 0.036(4) 0.032(3) 0.024(3) 0.004(3) -0.001(3) 0.001(3)
N4 0.044(3) 0.028(3) 0.031(3) 0.001(2) -0.008(3) 0.000(2)
C4 0.036(3) 0.043(4) 0.024(3) 0.005(3) -0.008(3) -0.002(3)
C3 0.035(3) 0.027(3) 0.030(3) 0.000(3) -0.005(3) -0.001(3)
N1 0.057(4) 0.037(3) 0.039(3) -0.004(3) -0.016(3) 0.003(3)
N3 0.044(3) 0.023(2) 0.030(3) 0.003(2) -0.004(2) 0.003(2)
C5 0.052(4) 0.045(4) 0.017(3) -0.008(3) -0.001(3) -0.011(3)
C6 0.045(4) 0.032(3) 0.032(3) -0.001(3) 0.009(3) 0.001(3)
C7 0.036(3) 0.023(3) 0.036(3) -0.004(3) -0.001(3) -0.002(3)
C8 0.073(5) 0.024(4) 0.035(4) 0.002(3) -0.019(4) -0.011(3)
C9 0.044(4) 0.033(4) 0.032(3) -0.002(3) -0.008(3) -0.011(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 O1 2.195(4) . ?
Cd1 O1 2.195(4) 7_646 ?
Cd1 N2 2.317(5) 1_545 ?
Cd1 N2 2.317(5) 7_546 ?
Cd1 N4 2.459(5) . ?
Cd1 N4 2.459(5) 7_646 ?
Br1 C3 1.894(6) . ?
Br2 C5 1.890(5) . ?
O1 C2 1.266(6) . ?
N2 C9 1.298(7) . ?
N2 N1 1.392(6) . ?
N2 Cd1 2.317(5) 1_565 ?
C2 C1 1.420(8) . ?
C2 C3 1.425(7) . ?
C1 C6 1.406(7) . ?
C1 C7 1.443(7) . ?
N4 C7 1.301(6) . ?
N4 N3 1.413(6) . ?
C4 C3 1.365(7) . ?
C4 C5 1.385(8) . ?
C4 H4 0.9300 . ?
N1 C8 1.290(7) . ?
N3 C9 1.358(7) . ?
N3 C8 1.361(7) . ?
C5 C6 1.358(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag

O1 Cd1 O1 162.6(2) . 7_646 ?
O1 Cd1 N2 85.50(15) . 1_545 ?
O1 Cd1 N2 107.73(15) 7_646 1_545 ?
O1 Cd1 N2 107.73(15) . 7_546 ?
O1 Cd1 N2 85.50(15) 7_646 7_546 ?
N2 Cd1 N2 83.2(2) 1_545 7_546 ?
O1 Cd1 N4 76.79(15) . . ?
O1 Cd1 N4 92.25(15) 7_646 . ?
N2 Cd1 N4 158.38(16) 1_545 . ?
N2 Cd1 N4 90.40(18) 7_546 . ?
O1 Cd1 N4 92.25(15) . 7_646 ?
O1 Cd1 N4 76.79(15) 7_646 7_646 ?
N2 Cd1 N4 90.40(18) 1_545 7_646 ?
N2 Cd1 N4 158.38(16) 7_546 7_646 ?
N4 Cd1 N4 102.5(3) . 7_646 ?
C2 O1 Cd1 133.8(3) . . ?
C9 N2 N1 107.4(5) . . ?
C9 N2 Cd1 125.5(4) . 1_565 ?
N1 N2 Cd1 125.8(3) . 1_565 ?
O1 C2 C1 125.8(5) . . ?
O1 C2 C3 120.6(5) . . ?
C1 C2 C3 113.6(5) . . ?
C6 C1 C2 121.6(5) . . ?
C6 C1 C7 114.6(5) . . ?
C2 C1 C7 123.7(5) . . ?
C7 N4 N3 111.2(4) . . ?
C7 N4 Cd1 123.6(4) . . ?
N3 N4 Cd1 124.1(3) . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C3 C2 124.5(5) . . ?
C4 C3 Br1 117.8(4) . . ?
C2 C3 Br1 117.5(4) . . ?
C8 N1 N2 106.7(5) . . ?
C9 N3 C8 104.7(5) . . ?
C9 N3 N4 128.6(5) . . ?
C8 N3 N4 126.7(5) . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 Br2 121.3(5) . . ?
C4 C5 Br2 118.7(4) . . ?
C5 C6 C1 120.9(5) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
N4 C7 C1 127.1(5) . . ?
N4 C7 H7 116.5 . . ?
C1 C7 H7 116.5 . . ?
N1 C8 N3 111.0(5) . . ?
N1 C8 H8 124.5 . . ?
N3 C8 H8 124.5 . . ?
N2 C9 N3 110.2(5) . . ?
N2 C9 H9 124.9 . . ?
N3 C9 H9 124.9 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.094
####################################################################### 
# 
# 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_1407067
_database_code_depnum_ccdc_archive 'CCDC 1505803'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H10 Cl4 N8 O2 Zn'
_chemical_formula_sum            'C18 H10 Cl4 N8 O2 Zn'
_chemical_formula_weight         577.51

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/c '
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   12.1364(8)
_cell_length_b                   8.6903(4)
_cell_length_c                   10.3966(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.145(5)
_cell_angle_gamma                90.00
_cell_volume                     1079.37(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2239
_cell_measurement_theta_min      3.9720
_cell_measurement_theta_max      28.8170

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4082
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.01
_reflns_number_total             1902
_reflns_number_gt                1640
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0510P)²+2.6000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1902
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.5000 0.5000 0.0248(2) Uani 1 2 d S . .
Cl1 Cl 0.20872(9) 0.32173(14) 0.89277(9) 0.0473(3) Uani 1 1 d . . .
Cl2 Cl 0.58972(12) 0.5727(3) 0.79540(16) 0.1081(8) Uani 1 1 d . . .
O1 O 0.1223(2) 0.3889(3) 0.6208(2) 0.0299(6) Uani 1 1 d . . .
C7 C 0.2350(3) 0.5744(5) 0.4437(4) 0.0355(9) Uani 1 1 d . . .
H7 H 0.2818 0.6240 0.3950 0.043 Uiso 1 1 calc R . .
C6 C 0.3965(4) 0.5655(7) 0.6181(4) 0.0566(13) Uani 1 1 d . . .
H6 H 0.4357 0.6174 0.5622 0.068 Uiso 1 1 calc R . .
C1 C 0.2842(3) 0.5243(5) 0.5751(4) 0.0377(9) Uani 1 1 d . . .
C2 C 0.2223(3) 0.4398(4) 0.6555(3) 0.0289(8) Uani 1 1 d . . .
C3 C 0.2812(3) 0.4138(5) 0.7863(4) 0.0349(9) Uani 1 1 d . . .
C5 C 0.4484(4) 0.5294(7) 0.7421(5) 0.0614(15) Uani 1 1 d . . .
C4 C 0.3895(4) 0.4556(6) 0.8275(4) 0.0528(12) Uani 1 1 d . . .
H4 H 0.4242 0.4348 0.9128 0.063 Uiso 1 1 calc R . .
N4 N 0.1327(3) 0.5557(4) 0.3901(3) 0.0270(7) Uani 1 1 d . . .
N2 N 0.0518(3) 0.7906(3) 0.1117(3) 0.0285(7) Uani 1 1 d . . .
N3 N 0.1084(3) 0.6249(3) 0.2641(3) 0.0275(7) Uani 1 1 d . . .
N1 N 0.0724(3) 0.6544(4) 0.0527(3) 0.0383(8) Uani 1 1 d . . .
C8 C 0.1049(4) 0.5564(5) 0.1466(3) 0.0368(9) Uani 1 1 d . . .
H8A H 0.1230 0.4540 0.1345 0.044 Uiso 1 1 calc R . .
C9 C 0.0741(3) 0.7696(4) 0.2385(3) 0.0309(8) Uani 1 1 d . . .
H9A H 0.0671 0.8439 0.3010 0.037 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0283(3) 0.0289(3) 0.0145(3) 0.0006(2) -0.0033(2) 0.0006(2)
Cl1 0.0494(6) 0.0622(7) 0.0268(5) 0.0146(5) -0.0030(4) -0.0141(5)
Cl2 0.0498(9) 0.193(2) 0.0684(10) 0.0453(12) -0.0240(7) -0.0533(11)
O1 0.0287(14) 0.0329(14) 0.0243(12) 0.0044(11) -0.0060(10) -0.0020(11)
C7 0.034(2) 0.047(2) 0.0244(19) 0.0094(17) 0.0040(16) -0.0026(18)
C6 0.045(3) 0.086(4) 0.034(2) 0.018(2) -0.005(2) -0.023(3)
C1 0.034(2) 0.050(2) 0.0254(19) 0.0070(17) -0.0051(16) -0.0032(18)
C2 0.032(2) 0.0309(19) 0.0214(17) 0.0024(15) -0.0033(15) 0.0019(16)
C3 0.037(2) 0.040(2) 0.0243(19) 0.0069(17) -0.0029(16) -0.0055(18)
C5 0.041(3) 0.093(4) 0.041(3) 0.018(3) -0.015(2) -0.024(3)
C4 0.045(3) 0.079(3) 0.026(2) 0.014(2) -0.0141(19) -0.015(2)
N4 0.0349(17) 0.0311(16) 0.0132(13) 0.0046(12) -0.0005(12) 0.0036(13)
N2 0.0347(17) 0.0305(16) 0.0185(14) 0.0023(12) -0.0007(12) -0.0006(14)
N3 0.0373(17) 0.0310(16) 0.0130(13) 0.0037(12) 0.0007(12) 0.0033(13)
N1 0.061(2) 0.0348(18) 0.0168(15) -0.0007(13) 0.0005(15) 0.0003(16)
C8 0.058(3) 0.031(2) 0.0198(18) -0.0017(16) 0.0017(17) 0.0031(19)
C9 0.041(2) 0.0304(19) 0.0198(17) 0.0018(15) 0.0020(15) 0.0012(17)

_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 2.013(2) 3_566 ?
Zn1 O1 2.013(2) . ?
Zn1 N4 2.187(3) . ?
Zn1 N4 2.187(3) 3_566 ?
Zn1 N2 2.191(3) 2_545 ?
Zn1 N2 2.191(3) 4_576 ?
Cl1 C3 1.727(4) . ?
Cl2 C5 1.748(5) . ?
O1 C2 1.283(4) . ?
C7 N4 1.279(5) . ?
C7 C1 1.457(5) . ?
C7 H7 0.9300 . ?
C6 C5 1.367(6) . ?
C6 C1 1.404(6) . ?
C6 H6 0.9300 . ?
C1 C2 1.422(6) . ?
C2 C3 1.439(5) . ?
C3 C4 1.358(6) . ?
C5 C4 1.392(7) . ?
C4 H4 0.9300 . ?
N4 N3 1.424(4) . ?
N2 C9 1.311(4) . ?
N2 N1 1.376(4) . ?
N2 Zn1 2.191(3) 2 ?
N3 C9 1.337(5) . ?
N3 C8 1.353(5) . ?
N1 C8 1.302(5) . ?
C8 H8A 0.9300 . ?
C9 H9A 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 O1 180.0 3_566 . ?
O1 Zn1 N4 95.62(10) 3_566 . ?
O1 Zn1 N4 84.38(10) . . ?
O1 Zn1 N4 84.38(10) 3_566 3_566 ?
O1 Zn1 N4 95.62(10) . 3_566 ?
N4 Zn1 N4 180.0 . 3_566 ?
O1 Zn1 N2 87.50(10) 3_566 2_545 ?
O1 Zn1 N2 92.50(10) . 2_545 ?
N4 Zn1 N2 94.35(11) . 2_545 ?
N4 Zn1 N2 85.65(11) 3_566 2_545 ?
O1 Zn1 N2 92.50(10) 3_566 4_576 ?
O1 Zn1 N2 87.50(10) . 4_576 ?
N4 Zn1 N2 85.65(11) . 4_576 ?
N4 Zn1 N2 94.35(11) 3_566 4_576 ?
N2 Zn1 N2 180.00(9) 2_545 4_576 ?
C2 O1 Zn1 124.6(2) . . ?
N4 C7 C1 125.2(3) . . ?
N4 C7 H7 117.4 . . ?
C1 C7 H7 117.4 . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C6 C1 C2 121.9(4) . . ?
C6 C1 C7 115.9(4) . . ?
C2 C1 C7 122.2(3) . . ?
O1 C2 C1 125.8(3) . . ?
O1 C2 C3 120.0(3) . . ?
C1 C2 C3 114.3(3) . . ?
C4 C3 C2 123.2(4) . . ?
C4 C3 Cl1 119.7(3) . . ?
C2 C3 Cl1 117.1(3) . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 Cl2 120.9(4) . . ?
C4 C5 Cl2 118.8(3) . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C7 N4 N3 112.1(3) . . ?
C7 N4 Zn1 123.2(2) . . ?
N3 N4 Zn1 121.4(2) . . ?
C9 N2 N1 107.9(3) . . ?
C9 N2 Zn1 129.6(3) . 2 ?
N1 N2 Zn1 122.4(2) . 2 ?
C9 N3 C8 106.0(3) . . ?
C9 N3 N4 126.0(3) . . ?
C8 N3 N4 127.8(3) . . ?
C8 N1 N2 106.5(3) . . ?
N1 C8 N3 110.3(3) . . ?
N1 C8 H8A 124.9 . . ?
N3 C8 H8A 124.9 . . ?
N2 C9 N3 109.4(3) . . ?
N2 C9 H9A 125.3 . . ?
N3 C9 H9A 125.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Zn1 O1 C2 9(100) 3_566 . . . ?
N4 Zn1 O1 C2 40.7(3) . . . . ?
N4 Zn1 O1 C2 -139.3(3) 3_566 . . . ?
N2 Zn1 O1 C2 134.8(3) 2_545 . . . ?
N2 Zn1 O1 C2 -45.2(3) 4_576 . . . ?
C5 C6 C1 C2 -2.4(8) . . . . ?
C5 C6 C1 C7 177.1(5) . . . . ?
N4 C7 C1 C6 -175.9(5) . . . . ?
N4 C7 C1 C2 3.6(7) . . . . ?
Zn1 O1 C2 C1 -36.4(5) . . . . ?
Zn1 O1 C2 C3 143.1(3) . . . . ?
C6 C1 C2 O1 -175.1(4) . . . . ?
C7 C1 C2 O1 5.4(7) . . . . ?
C6 C1 C2 C3 5.4(6) . . . . ?
C7 C1 C2 C3 -174.1(4) . . . . ?
O1 C2 C3 C4 175.7(4) . . . . ?
C1 C2 C3 C4 -4.8(6) . . . . ?
O1 C2 C3 Cl1 -3.2(5) . . . . ?
C1 C2 C3 Cl1 176.4(3) . . . . ?
C1 C6 C5 C4 -1.8(9) . . . . ?
C1 C6 C5 Cl2 177.4(4) . . . . ?
C2 C3 C4 C5 1.0(8) . . . . ?
Cl1 C3 C4 C5 179.8(4) . . . . ?
C6 C5 C4 C3 2.5(9) . . . . ?
Cl2 C5 C4 C3 -176.7(4) . . . . ?
C1 C7 N4 N3 176.6(4) . . . . ?
C1 C7 N4 Zn1 16.8(6) . . . . ?
O1 Zn1 N4 C7 148.5(3) 3_566 . . . ?
O1 Zn1 N4 C7 -31.5(3) . . . . ?
N4 Zn1 N4 C7 153(100) 3_566 . . . ?
N2 Zn1 N4 C7 -123.6(3) 2_545 . . . ?
N2 Zn1 N4 C7 56.4(3) 4_576 . . . ?
O1 Zn1 N4 N3 -9.4(3) 3_566 . . . ?
O1 Zn1 N4 N3 170.6(3) . . . . ?
N4 Zn1 N4 N3 -5(100) 3_566 . . . ?
N2 Zn1 N4 N3 78.5(3) 2_545 . . . ?
N2 Zn1 N4 N3 -101.5(3) 4_576 . . . ?
C7 N4 N3 C9 -89.3(4) . . . . ?
Zn1 N4 N3 C9 70.9(4) . . . . ?
C7 N4 N3 C8 97.3(5) . . . . ?
Zn1 N4 N3 C8 -102.5(4) . . . . ?
C9 N2 N1 C8 0.8(5) . . . . ?
Zn1 N2 N1 C8 177.8(3) 2 . . . ?
N2 N1 C8 N3 -1.3(5) . . . . ?
C9 N3 C8 N1 1.3(5) . . . . ?
N4 N3 C8 N1 175.8(3) . . . . ?
N1 N2 C9 N3 0.0(4) . . . . ?
Zn1 N2 C9 N3 -176.7(2) 2 . . . ?
C8 N3 C9 N2 -0.8(4) . . . . ?
N4 N3 C9 N2 -175.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.181
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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_cd
_database_code_depnum_ccdc_archive 'CCDC 1505804'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H10 Cd Cl4 N8 O2'
_chemical_formula_sum            'C18 H10 Cd Cl4 N8 O2'
_chemical_formula_weight         624.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 41 21 2'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'-x, -y, z+1/2'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'

_cell_length_a                   7.7613(4)
_cell_length_b                   7.7613(4)
_cell_length_c                   35.852(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2159.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2207
_cell_measurement_theta_min      3.469
_cell_measurement_theta_max      28.610

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    1.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_T_max  0.628
_exptl_absorpt_process_details   sadabs?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4995
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         25.09
_reflns_number_total             1918
_reflns_number_gt                1679
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1251P)²+24.4229P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(16)
_refine_ls_number_reflns         1918
_refine_ls_number_parameters     150
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2216
_refine_ls_wR_factor_gt          0.2148
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.01441(10) 1.01441(10) 0.5000 0.0271(4) Uani 1 2 d S . .
Cl2 Cl 0.8301(7) 1.0254(8) 0.70675(10) 0.0775(15) Uani 1 1 d . . .
Cl1 Cl 1.3120(6) 0.8058(7) 0.61187(10) 0.0632(13) Uani 1 1 d . . .
O1 O 1.0668(12) 0.9018(13) 0.5549(2) 0.042(2) Uani 1 1 d . . .
C1 C 0.8410(16) 0.9911(18) 0.5952(3) 0.035(3) Uani 1 1 d . . .
C6 C 0.7903(18) 1.015(2) 0.6323(3) 0.045(4) Uani 1 1 d . . .
H6 H 0.6808 1.0592 0.6369 0.054 Uiso 1 1 calc R . .
C2 C 1.0102(15) 0.9220(14) 0.5872(3) 0.030(3) Uani 1 1 d . . .
C7 C 0.7154(16) 1.0292(19) 0.5675(3) 0.033(3) Uani 1 1 d . . .
H7 H 0.6085 1.0661 0.5760 0.040 Uiso 1 1 calc R . .
N2 N 0.3086(14) 1.0287(16) 0.4961(3) 0.041(3) Uani 1 1 d . . .
N1 N 0.3981(17) 1.1281(19) 0.4689(3) 0.048(3) Uani 1 1 d . . .
C5 C 0.889(2) 0.980(2) 0.6607(4) 0.052(4) Uani 1 1 d . . .
C4 C 1.054(2) 0.9099(19) 0.6551(3) 0.043(3) Uani 1 1 d . . .
H4 H 1.1228 0.8788 0.6753 0.051 Uiso 1 1 calc R . .
C3 C 1.1106(19) 0.8892(18) 0.6194(4) 0.040(3) Uani 1 1 d . . .
N4 N 0.7341(14) 1.0181(15) 0.5311(3) 0.040(3) Uani 1 1 d . . .
C9 C 0.4196(16) 0.982(2) 0.5223(4) 0.043(4) Uani 1 1 d . . .
H9 H 0.3925 0.9208 0.5438 0.052 Uiso 1 1 calc R . .
N3 N 0.5805(13) 1.0382(17) 0.5125(3) 0.033(3) Uani 1 1 d . . .
C8 C 0.563(2) 1.118(3) 0.4794(4) 0.059(5) Uani 1 1 d . . .
H8 H 0.6540 1.1619 0.4655 0.071 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0261(4) 0.0261(4) 0.0292(6) 0.0021(3) -0.0021(3) 0.0004(5)
Cl2 0.081(3) 0.121(5) 0.0305(17) -0.014(2) 0.0051(19) 0.000(3)
Cl1 0.060(3) 0.087(3) 0.0431(18) 0.015(2) -0.0056(19) 0.028(2)
O1 0.045(6) 0.057(6) 0.026(4) 0.005(4) 0.000(4) 0.003(4)
C1 0.032(6) 0.041(8) 0.032(6) 0.008(6) -0.002(5) -0.001(6)
C6 0.045(8) 0.061(10) 0.028(6) -0.011(7) -0.002(6) -0.002(8)
C2 0.026(6) 0.025(5) 0.039(6) 0.002(5) -0.004(5) -0.016(5)
C7 0.025(6) 0.046(8) 0.029(6) 0.007(6) 0.000(5) -0.008(6)
N2 0.031(5) 0.056(8) 0.035(5) 0.020(6) -0.008(5) -0.004(5)
N1 0.033(7) 0.068(10) 0.044(6) 0.030(7) -0.006(6) 0.009(6)
C5 0.075(11) 0.052(10) 0.030(7) -0.006(7) 0.017(7) -0.016(8)
C4 0.060(11) 0.040(8) 0.028(6) 0.001(6) -0.010(6) -0.010(6)
C3 0.046(9) 0.039(8) 0.036(6) 0.002(6) -0.002(6) -0.008(6)
N4 0.040(6) 0.035(7) 0.044(6) 0.004(6) -0.012(5) -0.004(5)
C9 0.026(6) 0.044(9) 0.059(9) -0.005(8) 0.002(6) 0.007(7)
N3 0.023(5) 0.054(8) 0.023(5) 0.001(5) 0.000(4) -0.004(5)
C8 0.060(12) 0.085(14) 0.032(7) 0.033(8) -0.005(8) -0.021(9)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.192(8) . ?
Cd1 O1 2.192(8) 6_556 ?
Cd1 N2 2.290(11) 6_566 ?
Cd1 N2 2.290(11) 1_655 ?
Cd1 N4 2.445(12) . ?
Cd1 N4 2.445(12) 6_556 ?
Cl2 C5 1.747(13) . ?
Cl1 C3 1.713(15) . ?
O1 C2 1.248(15) . ?
C1 C6 1.401(17) . ?
C1 C7 1.423(17) . ?
C1 C2 1.447(18) . ?
C6 C5 1.30(2) . ?
C6 H6 0.9300 . ?
C2 C3 1.415(18) . ?
C7 N4 1.315(15) . ?
C7 H7 0.9300 . ?
N2 C9 1.325(17) . ?
N2 N1 1.425(16) . ?
N2 Cd1 2.290(11) 1_455 ?
N1 C8 1.33(2) . ?
C5 C4 1.41(2) . ?
C4 C3 1.364(19) . ?
C4 H4 0.9300 . ?
N4 N3 1.375(14) . ?
C9 N3 1.369(17) . ?
C9 H9 0.9300 . ?
N3 C8 1.347(16) . ?
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
O1 Cd1 O1 162.7(6) . 6_556 ?
O1 Cd1 N2 109.5(4) . 6_566 ?
O1 Cd1 N2 83.6(4) 6_556 6_566 ?
O1 Cd1 N2 83.6(4) . 1_655 ?
O1 Cd1 N2 109.5(4) 6_556 1_655 ?
N2 Cd1 N2 84.7(6) 6_566 1_655 ?
O1 Cd1 N4 76.1(4) . . ?
O1 Cd1 N4 93.0(4) 6_556 . ?
N2 Cd1 N4 90.2(4) 6_566 . ?
N2 Cd1 N4 156.1(4) 1_655 . ?
O1 Cd1 N4 93.0(4) . 6_556 ?
O1 Cd1 N4 76.1(4) 6_556 6_556 ?
N2 Cd1 N4 156.1(4) 6_566 6_556 ?
N2 Cd1 N4 90.2(4) 1_655 6_556 ?
N4 Cd1 N4 103.2(6) . 6_556 ?
C2 O1 Cd1 135.9(9) . . ?
C6 C1 C7 116.3(12) . . ?
C6 C1 C2 119.5(11) . . ?
C7 C1 C2 124.1(11) . . ?
C5 C6 C1 123.4(14) . . ?
C5 C6 H6 118.3 . . ?
C1 C6 H6 118.3 . . ?
O1 C2 C3 122.6(12) . . ?
O1 C2 C1 123.3(11) . . ?
C3 C2 C1 113.9(11) . . ?
N4 C7 C1 127.1(12) . . ?
N4 C7 H7 116.4 . . ?
C1 C7 H7 116.4 . . ?
C9 N2 N1 108.5(11) . . ?
C9 N2 Cd1 126.2(9) . 1_455 ?
N1 N2 Cd1 123.6(8) . 1_455 ?
C8 N1 N2 104.0(10) . . ?
C6 C5 C4 120.2(12) . . ?
C6 C5 Cl2 122.9(13) . . ?
C4 C5 Cl2 116.7(11) . . ?
C3 C4 C5 118.3(12) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C4 C3 C2 124.5(13) . . ?
C4 C3 Cl1 119.1(11) . . ?
C2 C3 Cl1 116.2(10) . . ?
C7 N4 N3 112.3(11) . . ?
C7 N4 Cd1 123.4(8) . . ?
N3 N4 Cd1 123.4(8) . . ?
N2 C9 N3 108.9(12) . . ?
N2 C9 H9 125.6 . . ?
N3 C9 H9 125.6 . . ?
C8 N3 C9 106.2(12) . . ?
C8 N3 N4 124.8(12) . . ?
C9 N3 N4 129.0(11) . . ?
N1 C8 N3 112.0(13) . . ?
N1 C8 H8 124.0 . . ?
N3 C8 H8 124.0 . . ?

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
O1 Cd1 O1 C2 -85.7(12) 6_556 . . . ?
N2 Cd1 O1 C2 52.0(13) 6_566 . . . ?
N2 Cd1 O1 C2 134.0(13) 1_655 . . . ?
N4 Cd1 O1 C2 -33.2(12) . . . . ?
N4 Cd1 O1 C2 -136.1(12) 6_556 . . . ?
C7 C1 C6 C5 177.3(16) . . . . ?
C2 C1 C6 C5 0(2) . . . . ?
Cd1 O1 C2 C3 -152.3(11) . . . . ?
Cd1 O1 C2 C1 23.7(19) . . . . ?
C6 C1 C2 O1 -177.6(13) . . . . ?
C7 C1 C2 O1 5.7(19) . . . . ?
C6 C1 C2 C3 -1.3(17) . . . . ?
C7 C1 C2 C3 -178.0(13) . . . . ?
C6 C1 C7 N4 179.2(15) . . . . ?
C2 C1 C7 N4 -4(2) . . . . ?
C9 N2 N1 C8 5.9(19) . . . . ?
Cd1 N2 N1 C8 172.2(12) 1_455 . . . ?
C1 C6 C5 C4 -1(2) . . . . ?
C1 C6 C5 Cl2 175.1(12) . . . . ?
C6 C5 C4 C3 3(2) . . . . ?
Cl2 C5 C4 C3 -173.4(12) . . . . ?
C5 C4 C3 C2 -4(2) . . . . ?
C5 C4 C3 Cl1 179.6(11) . . . . ?
O1 C2 C3 C4 179.8(13) . . . . ?
C1 C2 C3 C4 3.5(19) . . . . ?
O1 C2 C3 Cl1 -4.1(17) . . . . ?
C1 C2 C3 Cl1 179.6(9) . . . . ?
C1 C7 N4 N3 170.5(13) . . . . ?
C1 C7 N4 Cd1 -20(2) . . . . ?
O1 Cd1 N4 C7 28.5(11) . . . . ?
O1 Cd1 N4 C7 -165.2(12) 6_556 . . . ?
N2 Cd1 N4 C7 -81.5(12) 6_566 . . . ?
N2 Cd1 N4 C7 -4.3(18) 1_655 . . . ?
N4 Cd1 N4 C7 118.4(12) 6_556 . . . ?
O1 Cd1 N4 N3 -163.0(11) . . . . ?
O1 Cd1 N4 N3 3.4(11) 6_556 . . . ?
N2 Cd1 N4 N3 87.0(11) 6_566 . . . ?
N2 Cd1 N4 N3 164.2(10) 1_655 . . . ?
N4 Cd1 N4 N3 -73.1(10) 6_556 . . . ?
N1 N2 C9 N3 -3.2(17) . . . . ?
Cd1 N2 C9 N3 -169.1(9) 1_455 . . . ?
N2 C9 N3 C8 -0.7(17) . . . . ?
N2 C9 N3 N4 -179.6(13) . . . . ?
C7 N4 N3 C8 144.1(15) . . . . ?
Cd1 N4 N3 C8 -25.6(19) . . . . ?
C7 N4 N3 C9 -37(2) . . . . ?
Cd1 N4 N3 C9 153.1(12) . . . . ?
N2 N1 C8 N3 -6(2) . . . . ?
C9 N3 C8 N1 5(2) . . . . ?
N4 N3 C8 N1 -176.3(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.374
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.153
