# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_n140701a
_database_code_depnum_ccdc_archive 'CCDC 1031668'
_audit_update_record             
;
2014-10-30 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H26 Cd Cl2 N8 O11'
_chemical_formula_weight         713.77

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.6387(6)
_cell_length_b                   10.9157(7)
_cell_length_c                   14.6164(9)
_cell_angle_alpha                71.2860(10)
_cell_angle_beta                 86.6540(10)
_cell_angle_gamma                69.0720(10)
_cell_volume                     1357.70(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5370
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.30

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8305
_exptl_absorpt_correction_T_max  0.8473
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7859
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4745
_reflns_number_gt                4430
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0328P)²+2.8974P] 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         4745
_refine_ls_number_parameters     377
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0747
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.039
_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 0.69567(2) 0.47490(2) 0.250905(16) 0.01543(8) Uani 1 1 d . . .
Cl1 Cl 0.10200(9) 0.61010(9) 0.08167(6) 0.02698(19) Uani 1 1 d . . .
O1 O 0.1992(3) 0.6852(3) 0.07689(18) 0.0348(6) Uani 1 1 d . . .
O2 O 0.1042(4) 0.5238(3) 0.1805(2) 0.0499(8) Uani 1 1 d . . .
O3 O 0.1538(3) 0.5232(3) 0.02130(18) 0.0311(6) Uani 1 1 d . . .
O4 O -0.0451(3) 0.7055(3) 0.0474(3) 0.0558(9) Uani 1 1 d . . .
Cl2 Cl 0.2352(2) 0.28509(19) 0.47289(13) 0.0239(2) Uani 0.539(2) 1 d PDU A 1
O7 O 0.3257(3) 0.1664(3) 0.4445(2) 0.0332(7) Uani 0.539(2) 1 d PDU A 1
O8 O 0.0824(2) 0.3293(3) 0.4368(2) 0.0335(7) Uani 0.539(2) 1 d PDU A 1
O9 O 0.2909(4) 0.3968(3) 0.4330(2) 0.0337(7) Uani 0.539(2) 1 d PDU A 1
O10 O 0.2418(4) 0.2463(3) 0.57761(13) 0.0295(6) Uani 0.539(2) 1 d PDU A 1
Cl2' Cl 0.2276(2) 0.3076(2) 0.45517(15) 0.0239(2) Uani 0.461(2) 1 d PDU A 2
O7' O 0.1653(4) 0.3518(4) 0.35683(17) 0.0332(7) Uani 0.461(2) 1 d PDU A 2
O8' O 0.3872(2) 0.2379(4) 0.4580(3) 0.0335(7) Uani 0.461(2) 1 d PDU A 2
O9' O 0.1954(5) 0.4276(3) 0.4864(3) 0.0337(7) Uani 0.461(2) 1 d PDU A 2
O10' O 0.1620(4) 0.2135(3) 0.5185(2) 0.0295(6) Uani 0.461(2) 1 d PDU A 2
O5 O 0.7357(3) 0.2943(2) 0.39483(16) 0.0247(5) Uani 1 1 d . . .
H5A H 0.7270 0.2175 0.4005 0.037 Uiso 1 1 d R . .
H5B H 0.7154 0.3013 0.4508 0.037 Uiso 1 1 d R . .
O6 O 0.8464(3) 0.5454(2) 0.32932(18) 0.0293(6) Uani 1 1 d . . .
H6A H 0.9314 0.4908 0.3566 0.044 Uiso 1 1 d R . .
H6B H 0.8201 0.5801 0.3748 0.044 Uiso 1 1 d R . .
N1 N 0.4264(3) 0.2711(2) 0.16272(19) 0.0166(5) Uani 1 1 d . . .
N2 N 0.4909(3) 0.3060(3) 0.07772(19) 0.0188(6) Uani 1 1 d . . .
N3 N 0.5628(3) 0.3806(3) 0.18644(19) 0.0176(5) Uani 1 1 d . . .
N4 N 0.6654(3) -0.3293(2) 0.11139(19) 0.0174(5) Uani 1 1 d . . .
H4A H 0.7579 -0.3289 0.0922 0.021 Uiso 1 1 calc R . .
H4B H 0.6180 -0.3375 0.0620 0.021 Uiso 1 1 calc R . .
N5 N 0.2574(3) 0.6863(2) 0.34390(19) 0.0184(6) Uani 1 1 d . . .
N6 N 0.3385(3) 0.6821(3) 0.41884(19) 0.0229(6) Uani 1 1 d . . .
N7 N 0.4886(3) 0.5953(3) 0.31459(18) 0.0185(6) Uani 1 1 d . . .
N8 N -0.0786(3) 1.3402(3) 0.1982(2) 0.0199(6) Uani 1 1 d . . .
H8A H -0.0859 1.3689 0.1316 0.024 Uiso 1 1 calc R . .
H8B H -0.0019 1.3607 0.2164 0.024 Uiso 1 1 calc R . .
C1 C 0.5720(3) 0.3713(3) 0.0954(2) 0.0167(6) Uani 1 1 d . . .
H1 H 0.6317 0.4086 0.0489 0.020 Uiso 1 1 calc R . .
C2 C 0.4705(3) 0.3151(3) 0.2265(2) 0.0190(7) Uani 1 1 d . . .
H2 H 0.4408 0.3018 0.2910 0.023 Uiso 1 1 calc R . .
C3 C 0.3338(4) 0.1861(3) 0.1759(3) 0.0220(7) Uani 1 1 d . . .
H3A H 0.2453 0.2369 0.1297 0.026 Uiso 1 1 calc R . .
H3B H 0.2990 0.1685 0.2423 0.026 Uiso 1 1 calc R . .
C4 C 0.4203(3) 0.0498(3) 0.1597(2) 0.0195(7) Uani 1 1 d . . .
C5 C 0.5689(4) -0.0220(3) 0.1940(3) 0.0234(7) Uani 1 1 d . . .
H5 H 0.6156 0.0138 0.2293 0.028 Uiso 1 1 calc R . .
C6 C 0.6486(4) -0.1452(3) 0.1767(2) 0.0216(7) Uani 1 1 d . . .
H6 H 0.7501 -0.1931 0.1995 0.026 Uiso 1 1 calc R . .
C7 C 0.5812(3) -0.1989(3) 0.1264(2) 0.0172(6) Uani 1 1 d . . .
C8 C 0.4332(3) -0.1298(3) 0.0933(2) 0.0188(6) Uani 1 1 d . . .
H8 H 0.3860 -0.1672 0.0597 0.023 Uiso 1 1 calc R . .
C9 C 0.3542(3) -0.0053(3) 0.1097(2) 0.0199(7) Uani 1 1 d . . .
H9 H 0.2530 0.0428 0.0862 0.024 Uiso 1 1 calc R . .
C10 C 0.4764(4) 0.6271(3) 0.3977(2) 0.0214(7) Uani 1 1 d . . .
H10 H 0.5601 0.6111 0.4371 0.026 Uiso 1 1 calc R . .
C11 C 0.3480(3) 0.6348(3) 0.2830(2) 0.0191(7) Uani 1 1 d . . .
H11 H 0.3170 0.6272 0.2251 0.023 Uiso 1 1 calc R . .
C12 C 0.0946(3) 0.7479(3) 0.3367(3) 0.0231(7) Uani 1 1 d . . .
H12A H 0.0564 0.7162 0.4010 0.028 Uiso 1 1 calc R . .
H12B H 0.0540 0.7164 0.2915 0.028 Uiso 1 1 calc R . .
C13 C 0.0421(3) 0.9044(3) 0.3013(2) 0.0204(7) Uani 1 1 d . . .
C14 C 0.0659(4) 0.9748(3) 0.3594(3) 0.0241(7) Uani 1 1 d . . .
H14 H 0.1095 0.9245 0.4234 0.029 Uiso 1 1 calc R . .
C15 C 0.0270(4) 1.1167(3) 0.3254(3) 0.0242(7) Uani 1 1 d . . .
H15 H 0.0446 1.1633 0.3658 0.029 Uiso 1 1 calc R . .
C16 C -0.0377(3) 1.1918(3) 0.2326(2) 0.0186(6) Uani 1 1 d . . .
C17 C -0.0662(3) 1.1233(3) 0.1747(2) 0.0214(7) Uani 1 1 d . . .
H17 H -0.1135 1.1741 0.1118 0.026 Uiso 1 1 calc R . .
C18 C -0.0250(3) 0.9795(3) 0.2095(3) 0.0219(7) Uani 1 1 d . . .
H18 H -0.0433 0.9327 0.1695 0.026 Uiso 1 1 calc R . .
O11 O 0.6772(4) 0.0681(3) 0.3969(3) 0.0732(12) Uani 1 1 d . . .
H11A H 0.7019 -0.0132 0.4373 0.110 Uiso 1 1 d R . .
H11B H 0.5841 0.1079 0.3991 0.110 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N7 2.296(3) . ?
Cd1 N3 2.301(3) . ?
Cd1 O5 2.313(2) . ?
Cd1 O6 2.361(2) . ?
Cd1 N4 2.374(2) 1_565 ?
Cd1 N8 2.395(3) 1_645 ?
Cl1 O4 1.428(3) . ?
Cl1 O1 1.434(2) . ?
Cl1 O3 1.440(3) . ?
Cl1 O2 1.446(3) . ?
Cl2 O9 1.4464(11) . ?
Cl2 O8 1.4488(11) . ?
Cl2 O10 1.4499(10) . ?
Cl2 O7 1.4513(11) . ?
Cl2' O10' 1.4483(11) . ?
Cl2' O8' 1.4483(11) . ?
Cl2' O9' 1.4487(11) . ?
Cl2' O7' 1.4521(11) . ?
O5 H5A 0.8501 . ?
O5 H5B 0.8500 . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?
N1 C2 1.327(4) . ?
N1 N2 1.360(4) . ?
N1 C3 1.467(4) . ?
N2 C1 1.313(4) . ?
N3 C2 1.330(4) . ?
N3 C1 1.362(4) . ?
N4 C7 1.445(4) . ?
N4 Cd1 2.374(2) 1_545 ?
N4 H4A 0.9200 . ?
N4 H4B 0.9200 . ?
N5 C11 1.324(4) . ?
N5 N6 1.362(4) . ?
N5 C12 1.465(4) . ?
N6 C10 1.313(4) . ?
N7 C11 1.329(4) . ?
N7 C10 1.354(4) . ?
N8 C16 1.441(4) . ?
N8 Cd1 2.395(2) 1_465 ?
N8 H8A 0.9200 . ?
N8 H8B 0.9200 . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.511(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.382(5) . ?
C4 C5 1.396(5) . ?
C5 C6 1.386(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(4) . ?
C8 C9 1.391(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.512(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.381(5) . ?
C13 C14 1.390(5) . ?
C14 C15 1.378(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(5) . ?
C17 C18 1.395(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8500 . ?

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
N7 Cd1 N3 92.24(9) . . ?
N7 Cd1 O5 87.22(8) . . ?
N3 Cd1 O5 89.63(9) . . ?
N7 Cd1 O6 90.30(9) . . ?
N3 Cd1 O6 173.34(8) . . ?
O5 Cd1 O6 84.35(8) . . ?
N7 Cd1 N4 91.75(9) . 1_565 ?
N3 Cd1 N4 96.08(9) . 1_565 ?
O5 Cd1 N4 174.24(9) . 1_565 ?
O6 Cd1 N4 89.99(9) . 1_565 ?
N7 Cd1 N8 175.13(9) . 1_645 ?
N3 Cd1 N8 90.38(9) . 1_645 ?
O5 Cd1 N8 88.69(9) . 1_645 ?
O6 Cd1 N8 86.66(9) . 1_645 ?
N4 Cd1 N8 92.06(9) 1_565 1_645 ?
O4 Cl1 O1 109.46(17) . . ?
O4 Cl1 O3 109.09(18) . . ?
O1 Cl1 O3 109.19(16) . . ?
O4 Cl1 O2 110.9(2) . . ?
O1 Cl1 O2 109.22(17) . . ?
O3 Cl1 O2 109.00(16) . . ?
O9 Cl2 O8 109.71(7) . . ?
O9 Cl2 O10 109.61(7) . . ?
O8 Cl2 O10 109.42(7) . . ?
O9 Cl2 O7 109.49(7) . . ?
O8 Cl2 O7 109.33(7) . . ?
O10 Cl2 O7 109.27(7) . . ?
O10' Cl2' O8' 109.62(8) . . ?
O10' Cl2' O9' 109.60(8) . . ?
O8' Cl2' O9' 109.59(8) . . ?
O10' Cl2' O7' 109.35(8) . . ?
O8' Cl2' O7' 109.34(8) . . ?
O9' Cl2' O7' 109.31(8) . . ?
Cd1 O5 H5A 124.4 . . ?
Cd1 O5 H5B 126.6 . . ?
H5A O5 H5B 101.6 . . ?
Cd1 O6 H6A 122.3 . . ?
Cd1 O6 H6B 125.1 . . ?
H6A O6 H6B 94.4 . . ?
C2 N1 N2 110.1(2) . . ?
C2 N1 C3 129.2(3) . . ?
N2 N1 C3 120.4(3) . . ?
C1 N2 N1 103.0(2) . . ?
C2 N3 C1 103.3(3) . . ?
C2 N3 Cd1 130.9(2) . . ?
C1 N3 Cd1 125.6(2) . . ?
C7 N4 Cd1 113.63(18) . 1_545 ?
C7 N4 H4A 108.8 . . ?
Cd1 N4 H4A 108.8 1_545 . ?
C7 N4 H4B 108.8 . . ?
Cd1 N4 H4B 108.8 1_545 . ?
H4A N4 H4B 107.7 . . ?
C11 N5 N6 109.7(3) . . ?
C11 N5 C12 129.3(3) . . ?
N6 N5 C12 121.0(3) . . ?
C10 N6 N5 103.0(3) . . ?
C11 N7 C10 103.3(3) . . ?
C11 N7 Cd1 126.4(2) . . ?
C10 N7 Cd1 129.7(2) . . ?
C16 N8 Cd1 117.52(19) . 1_465 ?
C16 N8 H8A 107.9 . . ?
Cd1 N8 H8A 107.9 1_465 . ?
C16 N8 H8B 107.9 . . ?
Cd1 N8 H8B 107.9 1_465 . ?
H8A N8 H8B 107.2 . . ?
N2 C1 N3 113.9(3) . . ?
N2 C1 H1 123.1 . . ?
N3 C1 H1 123.1 . . ?
N1 C2 N3 109.7(3) . . ?
N1 C2 H2 125.2 . . ?
N3 C2 H2 125.2 . . ?
N1 C3 C4 110.9(2) . . ?
N1 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
C9 C4 C5 118.8(3) . . ?
C9 C4 C3 120.6(3) . . ?
C5 C4 C3 120.5(3) . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 N4 119.4(3) . . ?
C8 C7 N4 120.5(3) . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C4 C9 C8 121.2(3) . . ?
C4 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
N6 C10 N7 114.0(3) . . ?
N6 C10 H10 123.0 . . ?
N7 C10 H10 123.0 . . ?
N5 C11 N7 110.0(3) . . ?
N5 C11 H11 125.0 . . ?
N7 C11 H11 125.0 . . ?
N5 C12 C13 111.1(3) . . ?
N5 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N5 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C18 C13 C14 118.8(3) . . ?
C18 C13 C12 120.8(3) . . ?
C14 C13 C12 120.4(3) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 N8 119.8(3) . . ?
C17 C16 N8 120.7(3) . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 120.9(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
H11A O11 H11B 107.3 . . ?

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
C2 N1 N2 C1 -0.3(3) . . . . ?
C3 N1 N2 C1 -175.4(3) . . . . ?
N7 Cd1 N3 C2 -50.5(3) . . . . ?
O5 Cd1 N3 C2 36.7(3) . . . . ?
O6 Cd1 N3 C2 61.9(8) . . . . ?
N4 Cd1 N3 C2 -142.5(3) 1_565 . . . ?
N8 Cd1 N3 C2 125.4(3) 1_645 . . . ?
N7 Cd1 N3 C1 135.0(2) . . . . ?
O5 Cd1 N3 C1 -137.8(2) . . . . ?
O6 Cd1 N3 C1 -112.7(7) . . . . ?
N4 Cd1 N3 C1 42.9(2) 1_565 . . . ?
N8 Cd1 N3 C1 -49.2(2) 1_645 . . . ?
C11 N5 N6 C10 0.1(3) . . . . ?
C12 N5 N6 C10 -177.0(3) . . . . ?
N3 Cd1 N7 C11 -24.7(2) . . . . ?
O5 Cd1 N7 C11 -114.2(2) . . . . ?
O6 Cd1 N7 C11 161.4(2) . . . . ?
N4 Cd1 N7 C11 71.4(2) 1_565 . . . ?
N8 Cd1 N7 C11 -147.1(9) 1_645 . . . ?
N3 Cd1 N7 C10 145.7(3) . . . . ?
O5 Cd1 N7 C10 56.2(3) . . . . ?
O6 Cd1 N7 C10 -28.1(3) . . . . ?
N4 Cd1 N7 C10 -118.1(3) 1_565 . . . ?
N8 Cd1 N7 C10 23.3(12) 1_645 . . . ?
N1 N2 C1 N3 -0.2(3) . . . . ?
C2 N3 C1 N2 0.5(3) . . . . ?
Cd1 N3 C1 N2 176.34(19) . . . . ?
N2 N1 C2 N3 0.6(3) . . . . ?
C3 N1 C2 N3 175.2(3) . . . . ?
C1 N3 C2 N1 -0.7(3) . . . . ?
Cd1 N3 C2 N1 -176.16(19) . . . . ?
C2 N1 C3 C4 -116.8(3) . . . . ?
N2 N1 C3 C4 57.3(4) . . . . ?
N1 C3 C4 C9 -139.1(3) . . . . ?
N1 C3 C4 C5 40.2(4) . . . . ?
C9 C4 C5 C6 0.9(5) . . . . ?
C3 C4 C5 C6 -178.3(3) . . . . ?
C4 C5 C6 C7 -0.8(5) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C5 C6 C7 N4 -178.4(3) . . . . ?
Cd1 N4 C7 C6 76.4(3) 1_545 . . . ?
Cd1 N4 C7 C8 -101.8(3) 1_545 . . . ?
C6 C7 C8 C9 1.1(5) . . . . ?
N4 C7 C8 C9 179.2(3) . . . . ?
C5 C4 C9 C8 -0.1(5) . . . . ?
C3 C4 C9 C8 179.2(3) . . . . ?
C7 C8 C9 C4 -0.9(5) . . . . ?
N5 N6 C10 N7 -0.3(4) . . . . ?
C11 N7 C10 N6 0.4(4) . . . . ?
Cd1 N7 C10 N6 -171.7(2) . . . . ?
N6 N5 C11 N7 0.2(3) . . . . ?
C12 N5 C11 N7 176.9(3) . . . . ?
C10 N7 C11 N5 -0.4(3) . . . . ?
Cd1 N7 C11 N5 172.12(19) . . . . ?
C11 N5 C12 C13 -99.7(4) . . . . ?
N6 N5 C12 C13 76.7(4) . . . . ?
N5 C12 C13 C18 109.0(3) . . . . ?
N5 C12 C13 C14 -68.5(4) . . . . ?
C18 C13 C14 C15 -1.7(5) . . . . ?
C12 C13 C14 C15 175.9(3) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C14 C15 C16 C17 1.4(5) . . . . ?
C14 C15 C16 N8 179.7(3) . . . . ?
Cd1 N8 C16 C15 -78.7(3) 1_465 . . . ?
Cd1 N8 C16 C17 99.6(3) 1_465 . . . ?
C15 C16 C17 C18 -2.1(5) . . . . ?
N8 C16 C17 C18 179.7(3) . . . . ?
C14 C13 C18 C17 1.0(5) . . . . ?
C12 C13 C18 C17 -176.5(3) . . . . ?
C16 C17 C18 C13 0.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.187
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.082
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1031669'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C18 H24 Cd N8 O2, 1.64(Cl O4), 0.36(H O4 S), 1.36(H2 O)'
_chemical_formula_sum            'C18 H24.35 Cd Cl1.64 N8 O11.36 S0.35'
_chemical_formula_weight         716.59

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '
_symmetry_space_group_name_Hall  '-P 1   '

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

_cell_length_a                   9.6873(4)
_cell_length_b                   10.9691(5)
_cell_length_c                   14.6472(6)
_cell_angle_alpha                71.0490(10)
_cell_angle_beta                 86.4130(10)
_cell_angle_gamma                69.0450(10)
_cell_volume                     1372.17(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7185
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      25.36

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             722
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8248
_exptl_absorpt_correction_T_max  0.8751
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12612
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.30
_reflns_number_total             4922
_reflns_number_gt                4296
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0717P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4922
_refine_ls_number_parameters     464
_refine_ls_number_restraints     497
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.036
_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
Cl1A Cl 0.5940(16) 0.6257(18) 0.0763(11) 0.034(2) Uani 0.35(4) 1 d PDU A 1
O1A O 0.671(2) 0.532(2) 0.0246(17) 0.030(4) Uani 0.35(4) 1 d PDU A 1
O2A O 0.678(2) 0.708(2) 0.0800(18) 0.037(4) Uani 0.35(4) 1 d PDU A 1
O3A O 0.572(3) 0.549(2) 0.1729(12) 0.047(4) Uani 0.35(4) 1 d PDU A 1
O4A O 0.4517(16) 0.715(2) 0.0267(18) 0.039(3) Uani 0.35(4) 1 d PDU A 1
Cl1B Cl 0.6049(7) 0.6012(11) 0.0871(6) 0.0254(11) Uani 0.65(4) 1 d PDU A 2
O1B O 0.6457(16) 0.5193(14) 0.0228(9) 0.038(3) Uani 0.65(4) 1 d PDU A 2
O2B O 0.7057(14) 0.6728(16) 0.0780(10) 0.037(2) Uani 0.65(4) 1 d PDU A 2
O3B O 0.4569(10) 0.6965(12) 0.0618(12) 0.050(2) Uani 0.65(4) 1 d PDU A 2
O4B O 0.6193(15) 0.5092(14) 0.1859(7) 0.040(2) Uani 0.65(4) 1 d PDU A 2
S1C S 0.7252(13) 0.3162(11) 0.4672(11) 0.049(2) Uani 0.359(4) 1 d PDU B 3
O1C O 0.6604(11) 0.2210(9) 0.5173(7) 0.073(3) Uani 0.359(4) 1 d PDU B 3
O2C O 0.6595(9) 0.3578(10) 0.3610(6) 0.058(2) Uani 0.359(4) 1 d PDU B 3
H2C H 0.6595 0.4178 0.3110 0.069 Uiso 0.359(4) 1 d PR B 3
O3C O 0.6846(11) 0.4381(8) 0.4842(6) 0.054(2) Uani 0.359(4) 1 d PDU B 3
O4C O 0.8765(8) 0.2570(10) 0.4540(5) 0.049(2) Uani 0.359(4) 1 d PDU B 3
O8 O 0.9229(18) -0.0003(17) 0.3875(11) 0.120(5) Uiso 0.359(4) 1 d P B 3
Cl1D Cl 0.7310(6) 0.2931(5) 0.4669(4) 0.0296(8) Uani 0.641(4) 1 d PDU B 4
O1D O 0.7390(5) 0.2452(4) 0.5757(3) 0.0398(11) Uani 0.641(4) 1 d PDU B 4
O2D O 0.5874(6) 0.3223(6) 0.4351(4) 0.0704(17) Uani 0.641(4) 1 d PDU B 4
O3D O 0.7896(9) 0.3962(7) 0.4341(4) 0.085(2) Uani 0.641(4) 1 d PDU B 4
O4D O 0.8260(7) 0.1722(6) 0.4425(4) 0.0769(19) Uani 0.641(4) 1 d PDU B 4
C1 C 0.9759(4) 0.6280(4) 0.3966(2) 0.0288(8) Uani 1 1 d . . .
H1 H 1.0598 0.6120 0.4352 0.035 Uiso 1 1 calc R . .
C2 C 0.8458(4) 0.6358(3) 0.2832(2) 0.0229(7) Uani 1 1 d . . .
H2 H 0.8141 0.6279 0.2260 0.027 Uiso 1 1 calc R . .
C3 C 0.5955(4) 0.7494(4) 0.3375(3) 0.0295(8) Uani 1 1 d . . .
H3A H 0.5582 0.7180 0.4021 0.035 Uiso 1 1 calc R . .
H3B H 0.5549 0.7176 0.2930 0.035 Uiso 1 1 calc R . .
C4 C 0.4601(3) 1.1930(3) 0.2320(2) 0.0247(7) Uani 1 1 d . . .
C5 C 0.5251(4) 1.1184(4) 0.3249(3) 0.0304(8) Uani 1 1 d . . .
H5 H 0.5414 1.1653 0.3651 0.037 Uiso 1 1 calc R . .
C6 C 0.5660(4) 0.9771(4) 0.3590(3) 0.0318(8) Uani 1 1 d . . .
H6 H 0.6104 0.9273 0.4226 0.038 Uiso 1 1 calc R . .
C7 C 0.5431(4) 0.9056(3) 0.3013(3) 0.0268(7) Uani 1 1 d . . .
C8 C 0.4759(4) 0.9813(4) 0.2095(2) 0.0275(7) Uani 1 1 d . . .
H8 H 0.4584 0.9348 0.1694 0.033 Uiso 1 1 calc R . .
C9 C 0.4337(4) 1.1237(4) 0.1752(3) 0.0283(7) Uani 1 1 d . . .
H9 H 0.3865 1.1740 0.1124 0.034 Uiso 1 1 calc R . .
C10 C 1.0716(4) 0.3709(3) 0.0952(2) 0.0209(6) Uani 1 1 d . . .
H10 H 1.1308 0.4086 0.0487 0.025 Uiso 1 1 calc R . .
C11 C 0.9701(4) 0.3142(3) 0.2259(2) 0.0240(7) Uani 1 1 d . . .
H11 H 0.9397 0.3013 0.2902 0.029 Uiso 1 1 calc R . .
C12 C 0.8357(4) 0.1849(4) 0.1757(3) 0.0289(8) Uani 1 1 d . . .
H12A H 0.7479 0.2356 0.1295 0.035 Uiso 1 1 calc R . .
H12B H 0.8005 0.1669 0.2420 0.035 Uiso 1 1 calc R . .
C13 C 1.0816(3) -0.1998(3) 0.1263(2) 0.0204(6) Uani 1 1 d . . .
C14 C 1.1491(4) -0.1458(3) 0.1761(2) 0.0278(7) Uani 1 1 d . . .
H14 H 1.2501 -0.1930 0.1988 0.033 Uiso 1 1 calc R . .
C15 C 1.0688(4) -0.0226(4) 0.1926(3) 0.0298(8) Uani 1 1 d . . .
H15 H 1.1155 0.0130 0.2274 0.036 Uiso 1 1 calc R . .
C16 C 0.9220(4) 0.0494(3) 0.1595(2) 0.0248(7) Uani 1 1 d . . .
C17 C 0.8548(4) -0.0055(3) 0.1105(2) 0.0261(7) Uani 1 1 d . . .
H17 H 0.7540 0.0423 0.0874 0.031 Uiso 1 1 calc R . .
C18 C 0.9332(4) -0.1296(4) 0.0946(2) 0.0262(7) Uani 1 1 d . . .
H18 H 0.8852 -0.1668 0.0620 0.031 Uiso 1 1 calc R . .
Cd1 Cd 1.19291(2) 0.47422(2) 0.250616(15) 0.02067(10) Uani 1 1 d . . .
N1 N 0.7574(3) 0.6888(3) 0.34372(19) 0.0230(6) Uani 1 1 d . . .
N2 N 0.8399(3) 0.6838(3) 0.4181(2) 0.0322(7) Uani 1 1 d . . .
N3 N 0.9867(3) 0.5950(3) 0.31465(19) 0.0238(6) Uani 1 1 d . . .
N4 N 0.4184(3) 1.3411(3) 0.1972(2) 0.0264(6) Uani 1 1 d . . .
H4A H 0.4108 1.3697 0.1307 0.032 Uiso 1 1 calc R . .
H4B H 0.4943 1.3622 0.2149 0.032 Uiso 1 1 calc R . .
N5 N 0.9279(3) 0.2696(3) 0.16271(19) 0.0214(6) Uani 1 1 d . . .
N6 N 0.9912(3) 0.3050(3) 0.07768(18) 0.0234(6) Uani 1 1 d . . .
N7 N 1.0617(3) 0.3797(3) 0.18566(19) 0.0225(6) Uani 1 1 d . . .
N8 N 1.1637(3) -0.3289(3) 0.11108(18) 0.0222(6) Uani 1 1 d . . .
H8A H 1.2559 -0.3289 0.0918 0.027 Uiso 1 1 calc R . .
H8B H 1.1161 -0.3361 0.0617 0.027 Uiso 1 1 calc R . .
O5 O 1.2322(3) 0.2939(3) 0.39457(17) 0.0331(6) Uani 1 1 d D . .
H5A H 1.219(5) 0.304(4) 0.4481(18) 0.040 Uiso 1 1 d D . .
H5B H 1.211(5) 0.230(3) 0.396(3) 0.040 Uiso 1 1 d D . .
O6 O 1.3419(3) 0.5438(3) 0.3293(2) 0.0425(7) Uani 1 1 d D . .
H6A H 1.427(3) 0.499(4) 0.348(3) 0.051 Uiso 1 1 d D . .
H6B H 1.304(4) 0.591(4) 0.364(3) 0.051 Uiso 1 1 d D . .
O7 O 0.1783(4) 0.0629(4) 0.4008(3) 0.0736(10) Uiso 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
Cl1A O2A 1.430(11) . ?
Cl1A O3A 1.440(11) . ?
Cl1A O1A 1.438(11) . ?
Cl1A O4A 1.443(11) . ?
Cl1B O3B 1.424(7) . ?
Cl1B O2B 1.432(6) . ?
Cl1B O1B 1.448(7) . ?
Cl1B O4B 1.453(7) . ?
S1C O3C 1.354(12) . ?
S1C O1C 1.391(11) . ?
S1C O4C 1.404(12) . ?
S1C O2C 1.577(18) . ?
O2C H2C 0.8102 . ?
Cl1D O3D 1.379(7) . ?
Cl1D O2D 1.386(7) . ?
Cl1D O4D 1.458(7) . ?
Cl1D O1D 1.505(7) . ?
C1 N2 1.306(5) . ?
C1 N3 1.349(4) . ?
C1 H1 0.9500 . ?
C2 N1 1.319(4) . ?
C2 N3 1.335(4) . ?
C2 H2 0.9500 . ?
C3 N1 1.464(4) . ?
C3 C7 1.515(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.383(5) . ?
C4 C5 1.390(5) . ?
C4 N4 1.442(4) . ?
C5 C6 1.376(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(5) . ?
C8 C9 1.385(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 N6 1.319(4) . ?
C10 N7 1.355(4) . ?
C10 H10 0.9500 . ?
C11 N5 1.321(4) . ?
C11 N7 1.329(4) . ?
C11 H11 0.9500 . ?
C12 N5 1.469(4) . ?
C12 C16 1.510(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.389(4) . ?
C13 C18 1.390(5) . ?
C13 N8 1.437(4) . ?
C14 C15 1.388(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(5) . ?
C17 C18 1.388(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
Cd1 N3 2.304(3) . ?
Cd1 N7 2.309(2) . ?
Cd1 O5 2.314(2) . ?
Cd1 O6 2.358(2) . ?
Cd1 N8 2.385(3) 1_565 ?
Cd1 N4 2.401(3) 1_645 ?
N1 N2 1.366(4) . ?
N4 Cd1 2.401(3) 1_465 ?
N4 H4A 0.9200 . ?
N4 H4B 0.9200 . ?
N5 N6 1.356(4) . ?
N8 Cd1 2.385(3) 1_545 ?
N8 H8A 0.9200 . ?
N8 H8B 0.9200 . ?
O5 H5A 0.822(19) . ?
O5 H5B 0.797(19) . ?
O6 H6A 0.801(19) . ?
O6 H6B 0.816(19) . ?

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
O2A Cl1A O3A 109.8(10) . . ?
O2A Cl1A O1A 109.7(10) . . ?
O3A Cl1A O1A 109.8(10) . . ?
O2A Cl1A O4A 109.3(9) . . ?
O3A Cl1A O4A 109.2(9) . . ?
O1A Cl1A O4A 109.0(10) . . ?
O3B Cl1B O2B 110.6(6) . . ?
O3B Cl1B O1B 109.4(6) . . ?
O2B Cl1B O1B 108.5(6) . . ?
O3B Cl1B O4B 111.0(5) . . ?
O2B Cl1B O4B 108.6(5) . . ?
O1B Cl1B O4B 108.7(6) . . ?
O3C S1C O1C 119.0(10) . . ?
O3C S1C O4C 115.1(10) . . ?
O1C S1C O4C 114.2(9) . . ?
O3C S1C O2C 103.7(9) . . ?
O1C S1C O2C 100.9(10) . . ?
O4C S1C O2C 99.8(9) . . ?
S1C O2C H2C 133.4 . . ?
O3D Cl1D O2D 118.0(5) . . ?
O3D Cl1D O4D 109.4(5) . . ?
O2D Cl1D O4D 107.5(5) . . ?
O3D Cl1D O1D 108.8(5) . . ?
O2D Cl1D O1D 107.9(4) . . ?
O4D Cl1D O1D 104.4(4) . . ?
N2 C1 N3 114.0(3) . . ?
N2 C1 H1 123.0 . . ?
N3 C1 H1 123.0 . . ?
N1 C2 N3 109.6(3) . . ?
N1 C2 H2 125.2 . . ?
N3 C2 H2 125.2 . . ?
N1 C3 C7 110.9(3) . . ?
N1 C3 H3A 109.5 . . ?
C7 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
C7 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
C9 C4 C5 119.2(3) . . ?
C9 C4 N4 121.1(3) . . ?
C5 C4 N4 119.8(3) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C3 121.2(3) . . ?
C6 C7 C3 120.6(3) . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C4 C9 C8 120.2(3) . . ?
C4 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N6 C10 N7 113.8(3) . . ?
N6 C10 H10 123.1 . . ?
N7 C10 H10 123.1 . . ?
N5 C11 N7 109.6(3) . . ?
N5 C11 H11 125.2 . . ?
N7 C11 H11 125.2 . . ?
N5 C12 C16 110.8(3) . . ?
N5 C12 H12A 109.5 . . ?
C16 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
C16 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C18 119.1(3) . . ?
C14 C13 N8 119.9(3) . . ?
C18 C13 N8 121.0(3) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 118.5(3) . . ?
C15 C16 C12 121.4(3) . . ?
C17 C16 C12 120.2(3) . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
N3 Cd1 N7 92.90(10) . . ?
N3 Cd1 O5 87.28(9) . . ?
N7 Cd1 O5 89.69(9) . . ?
N3 Cd1 O6 89.82(10) . . ?
N7 Cd1 O6 173.16(10) . . ?
O5 Cd1 O6 84.17(10) . . ?
N3 Cd1 N8 91.56(9) . 1_565 ?
N7 Cd1 N8 96.38(9) . 1_565 ?
O5 Cd1 N8 173.88(8) . 1_565 ?
O6 Cd1 N8 89.82(10) . 1_565 ?
N3 Cd1 N4 175.15(9) . 1_645 ?
N7 Cd1 N4 90.19(9) . 1_645 ?
O5 Cd1 N4 89.00(10) . 1_645 ?
O6 Cd1 N4 86.70(10) . 1_645 ?
N8 Cd1 N4 91.82(9) 1_565 1_645 ?
C2 N1 N2 109.7(3) . . ?
C2 N1 C3 128.8(3) . . ?
N2 N1 C3 121.5(3) . . ?
C1 N2 N1 103.2(3) . . ?
C2 N3 C1 103.5(3) . . ?
C2 N3 Cd1 126.7(2) . . ?
C1 N3 Cd1 129.4(2) . . ?
C4 N4 Cd1 117.44(19) . 1_465 ?
C4 N4 H4A 107.9 . . ?
Cd1 N4 H4A 107.9 1_465 . ?
C4 N4 H4B 107.9 . . ?
Cd1 N4 H4B 107.9 1_465 . ?
H4A N4 H4B 107.2 . . ?
C11 N5 N6 110.4(2) . . ?
C11 N5 C12 129.4(3) . . ?
N6 N5 C12 120.1(2) . . ?
C10 N6 N5 102.7(2) . . ?
C11 N7 C10 103.5(3) . . ?
C11 N7 Cd1 130.6(2) . . ?
C10 N7 Cd1 125.7(2) . . ?
C13 N8 Cd1 113.84(19) . 1_545 ?
C13 N8 H8A 108.8 . . ?
Cd1 N8 H8A 108.8 1_545 . ?
C13 N8 H8B 108.8 . . ?
Cd1 N8 H8B 108.8 1_545 . ?
H8A N8 H8B 107.7 . . ?
Cd1 O5 H5A 124(3) . . ?
Cd1 O5 H5B 119(3) . . ?
H5A O5 H5B 108(4) . . ?
Cd1 O6 H6A 125(3) . . ?
Cd1 O6 H6B 120(3) . . ?
H6A O6 H6B 109(4) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.30
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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_n140618a
_database_code_depnum_ccdc_archive 'CCDC 1031670'
_audit_update_record             
;
2014-10-30 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H10 Ag Cl N4 O4'
_chemical_formula_weight         381.53

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.6128(5)
_cell_length_b                   10.5970(6)
_cell_length_c                   12.3183(7)
_cell_angle_alpha                78.8140(10)
_cell_angle_beta                 79.9040(10)
_cell_angle_gamma                85.3680(10)
_cell_volume                     1210.51(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3939
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7635
_exptl_absorpt_correction_T_max  0.7901
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7070
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4247
_reflns_number_gt                3798
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0263P)²+2.2883P] 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         4247
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0655
_refine_ls_wR_factor_gt          0.0632
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Ag1 Ag 0.04607(3) 0.93197(3) 0.30677(2) 0.01590(8) Uani 1 1 d . . .
Ag2 Ag 1.0000 0.5000 0.0000 0.01813(10) Uani 1 2 d S . .
Ag3 Ag -0.5000 0.5000 0.5000 0.02197(11) Uani 1 2 d S . .
Cl1 Cl 0.84706(9) 0.71282(9) 0.49046(7) 0.0217(2) Uani 1 1 d . . .
Cl2 Cl 0.22254(8) 0.20109(8) -0.00014(7) 0.01313(17) Uani 1 1 d . . .
O1 O 0.8171(7) 0.8304(6) 0.4291(8) 0.200(5) Uani 1 1 d . . .
O2 O 0.7184(4) 0.6533(4) 0.5326(3) 0.0624(12) Uani 1 1 d . . .
O3 O 0.9248(4) 0.7216(5) 0.5756(3) 0.0719(14) Uani 1 1 d . . .
O4 O 0.9318(4) 0.6533(8) 0.4145(5) 0.159(4) Uani 1 1 d . . .
O5 O 0.2384(3) 0.3013(3) 0.0593(3) 0.0352(7) Uani 1 1 d . . .
O6 O 0.2436(3) 0.2490(3) -0.1186(2) 0.0251(6) Uani 1 1 d . . .
O7 O 0.3213(3) 0.0951(3) 0.0269(2) 0.0251(6) Uani 1 1 d . . .
O8 O 0.0807(3) 0.1557(3) 0.0342(2) 0.0316(7) Uani 1 1 d . . .
N1 N 0.6049(3) 0.4155(3) 0.1966(2) 0.0124(6) Uani 1 1 d . . .
N2 N 0.6586(3) 0.4493(3) 0.2820(2) 0.0144(6) Uani 1 1 d . . .
N3 N 0.8275(3) 0.4432(3) 0.1321(2) 0.0146(6) Uani 1 1 d . . .
N4 N 0.1118(3) 0.8634(3) 0.1271(2) 0.0165(6) Uani 1 1 d . . .
H4A H 0.0315 0.8497 0.1007 0.020 Uiso 1 1 calc R . .
H4B H 0.1597 0.9271 0.0762 0.020 Uiso 1 1 calc R . .
N5 N -0.6377(3) 0.8761(3) 0.3466(2) 0.0104(6) Uani 1 1 d . . .
N6 N -0.7661(3) 0.8214(3) 0.3706(2) 0.0127(6) Uani 1 1 d . . .
N7 N -0.5959(3) 0.6737(3) 0.4157(2) 0.0125(6) Uani 1 1 d . . .
N8 N -0.0560(3) 1.1337(3) 0.2758(2) 0.0138(6) Uani 1 1 d . . .
H8A H -0.0457 1.1773 0.3313 0.017 Uiso 1 1 calc R . .
H8B H -0.0156 1.1793 0.2077 0.017 Uiso 1 1 calc R . .
C1 C 0.7917(4) 0.4649(3) 0.2387(3) 0.0163(7) Uani 1 1 d . . .
H1 H 0.8580 0.4895 0.2786 0.020 Uiso 1 1 calc R . .
C2 C 0.7063(3) 0.4131(3) 0.1087(3) 0.0136(7) Uani 1 1 d . . .
H2 H 0.6938 0.3929 0.0392 0.016 Uiso 1 1 calc R . .
C3 C 0.4545(3) 0.3967(3) 0.2057(3) 0.0162(7) Uani 1 1 d . . .
H3A H 0.4186 0.3517 0.2825 0.019 Uiso 1 1 calc R . .
H3B H 0.4418 0.3406 0.1529 0.019 Uiso 1 1 calc R . .
C4 C 0.3679(3) 0.5210(3) 0.1808(3) 0.0117(7) Uani 1 1 d . . .
C5 C 0.2210(3) 0.5179(3) 0.2009(3) 0.0137(7) Uani 1 1 d . . .
H5 H 0.1774 0.4382 0.2296 0.016 Uiso 1 1 calc R . .
C6 C 0.1375(3) 0.6302(3) 0.1792(3) 0.0141(7) Uani 1 1 d . . .
H6 H 0.0374 0.6264 0.1926 0.017 Uiso 1 1 calc R . .
C7 C 0.1986(4) 0.7484(3) 0.1381(3) 0.0140(7) Uani 1 1 d . . .
C8 C 0.3462(4) 0.7520(3) 0.1166(3) 0.0138(7) Uani 1 1 d . . .
H8 H 0.3899 0.8314 0.0869 0.017 Uiso 1 1 calc R . .
C9 C 0.4284(3) 0.6395(3) 0.1387(3) 0.0138(7) Uani 1 1 d . . .
H9 H 0.5285 0.6431 0.1247 0.017 Uiso 1 1 calc R . .
C10 C -0.7356(3) 0.6995(3) 0.4112(3) 0.0123(7) Uani 1 1 d . . .
H10 H -0.8046 0.6362 0.4349 0.015 Uiso 1 1 calc R . .
C11 C -0.5377(3) 0.7860(3) 0.3730(3) 0.0127(7) Uani 1 1 d . . .
H11 H -0.4395 0.8000 0.3628 0.015 Uiso 1 1 calc R . .
C12 C -0.6295(3) 1.0145(3) 0.2982(3) 0.0155(7) Uani 1 1 d . . .
H12A H -0.6951 1.0648 0.3469 0.019 Uiso 1 1 calc R . .
H12B H -0.6590 1.0311 0.2235 0.019 Uiso 1 1 calc R . .
C13 C -0.4817(3) 1.0572(3) 0.2871(3) 0.0123(7) Uani 1 1 d . . .
C14 C -0.4407(4) 1.1044(3) 0.3740(3) 0.0136(7) Uani 1 1 d . . .
H14 H -0.5089 1.1167 0.4374 0.016 Uiso 1 1 calc R . .
C15 C -0.3018(4) 1.1336(3) 0.3690(3) 0.0156(7) Uani 1 1 d . . .
H15 H -0.2749 1.1653 0.4289 0.019 Uiso 1 1 calc R . .
C16 C -0.2019(3) 1.1167(3) 0.2764(3) 0.0123(7) Uani 1 1 d . . .
C17 C -0.2433(4) 1.0744(4) 0.1870(3) 0.0169(7) Uani 1 1 d . . .
H17 H -0.1761 1.0658 0.1220 0.020 Uiso 1 1 calc R . .
C18 C -0.3818(4) 1.0452(3) 0.1931(3) 0.0168(7) Uani 1 1 d . . .
H18 H -0.4094 1.0163 0.1320 0.020 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N6 2.247(3) 1_655 ?
Ag1 N8 2.270(3) . ?
Ag1 N4 2.426(3) . ?
Ag2 N3 2.143(3) 2_765 ?
Ag2 N3 2.143(3) . ?
Ag3 N7 2.153(3) . ?
Ag3 N7 2.153(3) 2_466 ?
Cl1 O4 1.348(4) . ?
Cl1 O1 1.364(5) . ?
Cl1 O2 1.404(3) . ?
Cl1 O3 1.411(4) . ?
Cl2 O5 1.433(3) . ?
Cl2 O6 1.433(3) . ?
Cl2 O7 1.437(3) . ?
Cl2 O8 1.447(2) . ?
N1 C2 1.327(4) . ?
N1 N2 1.366(4) . ?
N1 C3 1.457(4) . ?
N2 C1 1.307(4) . ?
N3 C2 1.325(4) . ?
N3 C1 1.357(5) . ?
N4 C7 1.418(5) . ?
N4 H4A 0.9200 . ?
N4 H4B 0.9200 . ?
N5 C11 1.335(4) . ?
N5 N6 1.367(4) . ?
N5 C12 1.475(4) . ?
N6 C10 1.321(4) . ?
N6 Ag1 2.247(3) 1_455 ?
N7 C11 1.330(4) . ?
N7 C10 1.357(4) . ?
N8 C16 1.427(4) . ?
N8 H8A 0.9200 . ?
N8 H8B 0.9200 . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.510(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.392(4) . ?
C4 C9 1.394(5) . ?
C5 C6 1.389(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(5) . ?
C8 C9 1.385(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.501(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.388(5) . ?
C13 C14 1.393(5) . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(5) . ?
C17 C18 1.377(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ag1 N8 141.92(10) 1_655 . ?
N6 Ag1 N4 91.42(10) 1_655 . ?
N8 Ag1 N4 107.84(10) . . ?
N3 Ag2 N3 180.0 2_765 . ?
N7 Ag3 N7 180.00(10) . 2_466 ?
O4 Cl1 O1 102.9(6) . . ?
O4 Cl1 O2 113.2(3) . . ?
O1 Cl1 O2 107.5(3) . . ?
O4 Cl1 O3 107.8(3) . . ?
O1 Cl1 O3 112.3(4) . . ?
O2 Cl1 O3 112.7(2) . . ?
O5 Cl2 O6 110.41(18) . . ?
O5 Cl2 O7 109.77(17) . . ?
O6 Cl2 O7 110.56(16) . . ?
O5 Cl2 O8 109.03(18) . . ?
O6 Cl2 O8 108.55(16) . . ?
O7 Cl2 O8 108.47(17) . . ?
C2 N1 N2 109.9(3) . . ?
C2 N1 C3 128.5(3) . . ?
N2 N1 C3 121.5(3) . . ?
C1 N2 N1 102.5(3) . . ?
C2 N3 C1 103.1(3) . . ?
C2 N3 Ag2 120.4(2) . . ?
C1 N3 Ag2 133.3(2) . . ?
C7 N4 Ag1 110.4(2) . . ?
C7 N4 H4A 109.6 . . ?
Ag1 N4 H4A 109.6 . . ?
C7 N4 H4B 109.6 . . ?
Ag1 N4 H4B 109.6 . . ?
H4A N4 H4B 108.1 . . ?
C11 N5 N6 109.1(3) . . ?
C11 N5 C12 131.4(3) . . ?
N6 N5 C12 119.4(3) . . ?
C10 N6 N5 103.7(3) . . ?
C10 N6 Ag1 135.2(2) . 1_455 ?
N5 N6 Ag1 119.6(2) . 1_455 ?
C11 N7 C10 104.0(3) . . ?
C11 N7 Ag3 128.2(2) . . ?
C10 N7 Ag3 127.0(2) . . ?
C16 N8 Ag1 105.6(2) . . ?
C16 N8 H8A 110.6 . . ?
Ag1 N8 H8A 110.6 . . ?
C16 N8 H8B 110.6 . . ?
Ag1 N8 H8B 110.6 . . ?
H8A N8 H8B 108.8 . . ?
N2 C1 N3 114.6(3) . . ?
N2 C1 H1 122.7 . . ?
N3 C1 H1 122.7 . . ?
N3 C2 N1 109.9(3) . . ?
N3 C2 H2 125.1 . . ?
N1 C2 H2 125.1 . . ?
N1 C3 C4 113.3(3) . . ?
N1 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C9 118.3(3) . . ?
C5 C4 C3 118.8(3) . . ?
C9 C4 C3 122.9(3) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 N4 120.0(3) . . ?
C8 C7 N4 121.1(3) . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C4 121.6(3) . . ?
C8 C9 H9 119.2 . . ?
C4 C9 H9 119.2 . . ?
N6 C10 N7 113.2(3) . . ?
N6 C10 H10 123.4 . . ?
N7 C10 H10 123.4 . . ?
N7 C11 N5 109.9(3) . . ?
N7 C11 H11 125.0 . . ?
N5 C11 H11 125.0 . . ?
N5 C12 C13 110.9(3) . . ?
N5 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C18 C13 C14 118.7(3) . . ?
C18 C13 C12 121.1(3) . . ?
C14 C13 C12 120.1(3) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 N8 120.3(3) . . ?
C17 C16 N8 120.0(3) . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C13 121.1(3) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?

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
C2 N1 N2 C1 -0.2(4) . . . . ?
C3 N1 N2 C1 -175.8(3) . . . . ?
N3 Ag2 N3 C2 -52(25) 2_765 . . . ?
N3 Ag2 N3 C1 152(25) 2_765 . . . ?
N6 Ag1 N4 C7 22.8(2) 1_655 . . . ?
N8 Ag1 N4 C7 169.4(2) . . . . ?
C11 N5 N6 C10 0.2(3) . . . . ?
C12 N5 N6 C10 179.7(3) . . . . ?
C11 N5 N6 Ag1 -167.9(2) . . . 1_455 ?
C12 N5 N6 Ag1 11.5(4) . . . 1_455 ?
N7 Ag3 N7 C11 -129(18) 2_466 . . . ?
N7 Ag3 N7 C10 64(18) 2_466 . . . ?
N6 Ag1 N8 C16 -156.79(19) 1_655 . . . ?
N4 Ag1 N8 C16 86.3(2) . . . . ?
N1 N2 C1 N3 -0.2(4) . . . . ?
C2 N3 C1 N2 0.6(4) . . . . ?
Ag2 N3 C1 N2 159.6(2) . . . . ?
C1 N3 C2 N1 -0.7(4) . . . . ?
Ag2 N3 C2 N1 -163.1(2) . . . . ?
N2 N1 C2 N3 0.6(4) . . . . ?
C3 N1 C2 N3 175.8(3) . . . . ?
C2 N1 C3 C4 -93.4(4) . . . . ?
N2 N1 C3 C4 81.3(4) . . . . ?
N1 C3 C4 C5 -171.6(3) . . . . ?
N1 C3 C4 C9 8.3(5) . . . . ?
C9 C4 C5 C6 0.0(5) . . . . ?
C3 C4 C5 C6 179.9(3) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C5 C6 C7 C8 1.4(5) . . . . ?
C5 C6 C7 N4 -173.7(3) . . . . ?
Ag1 N4 C7 C6 80.6(3) . . . . ?
Ag1 N4 C7 C8 -94.3(3) . . . . ?
C6 C7 C8 C9 -1.5(5) . . . . ?
N4 C7 C8 C9 173.6(3) . . . . ?
C7 C8 C9 C4 0.9(5) . . . . ?
C5 C4 C9 C8 -0.1(5) . . . . ?
C3 C4 C9 C8 180.0(3) . . . . ?
N5 N6 C10 N7 0.7(4) . . . . ?
Ag1 N6 C10 N7 166.1(2) 1_455 . . . ?
C11 N7 C10 N6 -1.4(4) . . . . ?
Ag3 N7 C10 N6 168.8(2) . . . . ?
C10 N7 C11 N5 1.5(4) . . . . ?
Ag3 N7 C11 N5 -168.5(2) . . . . ?
N6 N5 C11 N7 -1.1(4) . . . . ?
C12 N5 C11 N7 179.5(3) . . . . ?
C11 N5 C12 C13 -5.3(5) . . . . ?
N6 N5 C12 C13 175.4(3) . . . . ?
N5 C12 C13 C18 86.0(4) . . . . ?
N5 C12 C13 C14 -91.0(4) . . . . ?
C18 C13 C14 C15 -2.7(5) . . . . ?
C12 C13 C14 C15 174.4(3) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C15 C16 C17 2.3(5) . . . . ?
C14 C15 C16 N8 -173.4(3) . . . . ?
Ag1 N8 C16 C15 103.6(3) . . . . ?
Ag1 N8 C16 C17 -72.1(3) . . . . ?
C15 C16 C17 C18 -2.5(5) . . . . ?
N8 C16 C17 C18 173.2(3) . . . . ?
C16 C17 C18 C13 0.1(6) . . . . ?
C14 C13 C18 C17 2.5(5) . . . . ?
C12 C13 C18 C17 -174.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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_140618a
_database_code_depnum_ccdc_archive 'CCDC 1031672'
_audit_update_record             
;
2014-10-30 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H20 Cd Cl N9 O4 S'
_chemical_formula_weight         618.35

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.5176(18)
_cell_length_b                   11.006(2)
_cell_length_c                   12.411(2)
_cell_angle_alpha                89.458(2)
_cell_angle_beta                 80.103(2)
_cell_angle_gamma                69.138(2)
_cell_volume                     1194.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5381
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8184
_exptl_absorpt_correction_T_max  0.8362
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6256
_diffrn_reflns_av_R_equivalents  0.0113
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4167
_reflns_number_gt                3940
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0287P)²+0.9998P] 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         4167
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0601
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.238867(18) 0.069704(15) 0.699447(14) 0.02821(7) Uani 1 1 d . . .
Cl1 Cl 0.38152(8) 0.85786(7) 0.09648(6) 0.04565(17) Uani 1 1 d . . .
S1 S 1.26167(8) -0.05913(8) 0.49563(6) 0.04658(18) Uani 1 1 d . . .
O1 O 0.3353(4) 0.9642(3) 0.0259(2) 0.0847(8) Uani 1 1 d . . .
O2 O 0.3557(4) 0.9130(3) 0.2044(2) 0.0932(10) Uani 1 1 d . . .
O3 O 0.2855(4) 0.7868(4) 0.0891(2) 0.1017(11) Uani 1 1 d . . .
O4 O 0.5343(3) 0.7854(4) 0.0555(4) 0.1195(13) Uani 1 1 d . . .
N1 N 0.9582(2) -0.17303(19) 0.80814(17) 0.0315(4) Uani 1 1 d . . .
N2 N 1.0036(2) -0.1618(2) 0.90399(17) 0.0344(5) Uani 1 1 d . . .
N3 N 1.0921(2) -0.0490(2) 0.77580(17) 0.0331(5) Uani 1 1 d . . .
N4 N 1.1843(2) -0.79155(19) 0.86301(18) 0.0346(5) Uani 1 1 d . . .
H4A H 1.1279 -0.8186 0.9169 0.042 Uiso 1 1 calc R . .
H4B H 1.2729 -0.8002 0.8844 0.042 Uiso 1 1 calc R . .
N5 N 0.8095(2) 0.3265(2) 0.60390(18) 0.0346(5) Uani 1 1 d . . .
N6 N 0.9037(3) 0.3522(3) 0.5202(2) 0.0601(7) Uani 1 1 d . . .
N7 N 1.0372(2) 0.2199(2) 0.63467(17) 0.0329(5) Uani 1 1 d . . .
N8 N 0.4424(2) 0.91483(19) 0.78319(18) 0.0345(5) Uani 1 1 d . . .
H8A H 0.5234 0.9404 0.7724 0.041 Uiso 1 1 calc R . .
H8B H 0.4090 0.9190 0.8559 0.041 Uiso 1 1 calc R . .
N9 N 1.5642(3) -0.1278(2) 0.38829(17) 0.0369(5) Uani 1 1 d . . .
C1 C 1.0835(3) -0.0870(2) 0.8805(2) 0.0323(5) Uani 1 1 d . . .
H1 H 1.1307 -0.0618 0.9313 0.039 Uiso 1 1 calc R . .
C2 C 1.0102(3) -0.1059(2) 0.7341(2) 0.0364(6) Uani 1 1 d . . .
H2 H 0.9922 -0.0992 0.6625 0.044 Uiso 1 1 calc R . .
C3 C 0.8655(3) -0.2529(3) 0.7985(3) 0.0412(6) Uani 1 1 d . . .
H3A H 0.8376 -0.2451 0.7265 0.049 Uiso 1 1 calc R . .
H3B H 0.7720 -0.2206 0.8525 0.049 Uiso 1 1 calc R . .
C4 C 0.9503(3) -0.3945(2) 0.8154(2) 0.0342(5) Uani 1 1 d . . .
C5 C 1.1025(3) -0.4565(3) 0.7691(3) 0.0460(7) Uani 1 1 d . . .
H5 H 1.1540 -0.4103 0.7261 0.055 Uiso 1 1 calc R . .
C6 C 1.1795(3) -0.5859(3) 0.7857(3) 0.0446(7) Uani 1 1 d . . .
H6 H 1.2822 -0.6259 0.7547 0.053 Uiso 1 1 calc R . .
C7 C 1.1035(3) -0.6555(2) 0.8484(2) 0.0307(5) Uani 1 1 d . . .
C8 C 0.9513(3) -0.5957(2) 0.8931(2) 0.0380(6) Uani 1 1 d . . .
H8 H 0.8991 -0.6427 0.9342 0.046 Uiso 1 1 calc R . .
C9 C 0.8755(3) -0.4654(3) 0.8770(2) 0.0391(6) Uani 1 1 d . . .
H9 H 0.7728 -0.4255 0.9081 0.047 Uiso 1 1 calc R . .
C10 C 1.0386(3) 0.2863(3) 0.5432(3) 0.0540(8) Uani 1 1 d . . .
H10 H 1.1287 0.2855 0.4995 0.065 Uiso 1 1 calc R . .
C11 C 0.8895(3) 0.2486(2) 0.6700(2) 0.0343(5) Uani 1 1 d . . .
H11 H 0.8479 0.2179 0.7329 0.041 Uiso 1 1 calc R . .
C12 C 0.6430(3) 0.3865(3) 0.6136(3) 0.0474(7) Uani 1 1 d . . .
H12A H 0.5945 0.3374 0.6620 0.057 Uiso 1 1 calc R . .
H12B H 0.6155 0.3836 0.5422 0.057 Uiso 1 1 calc R . .
C13 C 0.5853(3) 0.5264(2) 0.6583(2) 0.0378(6) Uani 1 1 d . . .
C14 C 0.5023(3) 0.5625(3) 0.7624(3) 0.0430(6) Uani 1 1 d . . .
H14 H 0.4779 0.5004 0.8052 0.052 Uiso 1 1 calc R . .
C15 C 0.4543(3) 0.6899(3) 0.8051(2) 0.0411(6) Uani 1 1 d . . .
H15 H 0.3965 0.7130 0.8753 0.049 Uiso 1 1 calc R . .
C16 C 0.4925(3) 0.7820(2) 0.7431(2) 0.0307(5) Uani 1 1 d . . .
C17 C 0.5763(3) 0.7469(2) 0.6378(2) 0.0355(6) Uani 1 1 d . . .
H17 H 0.6022 0.8086 0.5956 0.043 Uiso 1 1 calc R . .
C18 C 0.6211(3) 0.6205(3) 0.5958(2) 0.0406(6) Uani 1 1 d . . .
H18 H 0.6761 0.5979 0.5248 0.049 Uiso 1 1 calc R . .
C19 C 1.4393(3) -0.0990(2) 0.43303(19) 0.0298(5) 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
Cd1 N9 2.290(2) 2_856 ?
Cd1 N7 2.304(2) . ?
Cd1 N3 2.319(2) . ?
Cd1 N4 2.419(2) 1_565 ?
Cd1 N8 2.458(2) 1_645 ?
Cd1 S1 2.8490(8) . ?
Cl1 O4 1.392(3) . ?
Cl1 O3 1.412(3) . ?
Cl1 O2 1.421(3) . ?
Cl1 O1 1.441(3) . ?
S1 C19 1.637(3) . ?
N1 C2 1.314(3) . ?
N1 N2 1.355(3) . ?
N1 C3 1.468(3) . ?
N2 C1 1.306(3) . ?
N3 C2 1.327(3) . ?
N3 C1 1.359(3) . ?
N4 C7 1.446(3) . ?
N4 Cd1 2.419(2) 1_545 ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N5 C11 1.313(3) . ?
N5 N6 1.348(3) . ?
N5 C12 1.468(3) . ?
N6 C10 1.309(4) . ?
N7 C11 1.320(3) . ?
N7 C10 1.345(4) . ?
N8 C16 1.431(3) . ?
N8 Cd1 2.458(2) 1_465 ?
N8 H8A 0.9000 . ?
N8 H8B 0.9000 . ?
N9 C19 1.153(3) . ?
N9 Cd1 2.290(2) 2_856 ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.510(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.378(4) . ?
C4 C5 1.383(4) . ?
C5 C6 1.382(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(4) . ?
C8 C9 1.387(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.513(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.374(4) . ?
C13 C18 1.391(4) . ?
C14 C15 1.390(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(4) . ?
C17 C18 1.380(4) . ?
C17 H17 0.9300 . ?
C18 H18 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 N7 100.05(8) 2_856 . ?
N9 Cd1 N3 163.37(8) 2_856 . ?
N7 Cd1 N3 92.84(8) . . ?
N9 Cd1 N4 95.79(7) 2_856 1_565 ?
N7 Cd1 N4 90.40(7) . 1_565 ?
N3 Cd1 N4 94.57(7) . 1_565 ?
N9 Cd1 N8 82.77(8) 2_856 1_645 ?
N7 Cd1 N8 175.50(7) . 1_645 ?
N3 Cd1 N8 85.05(8) . 1_645 ?
N4 Cd1 N8 85.81(7) 1_565 1_645 ?
N9 Cd1 S1 85.59(6) 2_856 . ?
N7 Cd1 S1 79.94(5) . . ?
N3 Cd1 S1 86.37(5) . . ?
N4 Cd1 S1 170.33(5) 1_565 . ?
N8 Cd1 S1 103.86(5) 1_645 . ?
O4 Cl1 O3 112.2(2) . . ?
O4 Cl1 O2 113.7(2) . . ?
O3 Cl1 O2 110.97(17) . . ?
O4 Cl1 O1 106.7(2) . . ?
O3 Cl1 O1 105.4(2) . . ?
O2 Cl1 O1 107.26(18) . . ?
C19 S1 Cd1 106.49(8) . . ?
C2 N1 N2 110.1(2) . . ?
C2 N1 C3 129.5(2) . . ?
N2 N1 C3 120.4(2) . . ?
C1 N2 N1 102.6(2) . . ?
C2 N3 C1 102.3(2) . . ?
C2 N3 Cd1 132.74(17) . . ?
C1 N3 Cd1 124.67(16) . . ?
C7 N4 Cd1 113.54(15) . 1_545 ?
C7 N4 H4A 108.9 . . ?
Cd1 N4 H4A 108.9 1_545 . ?
C7 N4 H4B 108.9 . . ?
Cd1 N4 H4B 108.9 1_545 . ?
H4A N4 H4B 107.7 . . ?
C11 N5 N6 110.1(2) . . ?
C11 N5 C12 129.1(2) . . ?
N6 N5 C12 120.8(2) . . ?
C10 N6 N5 102.1(2) . . ?
C11 N7 C10 102.2(2) . . ?
C11 N7 Cd1 128.16(17) . . ?
C10 N7 Cd1 129.09(18) . . ?
C16 N8 Cd1 115.49(15) . 1_465 ?
C16 N8 H8A 108.4 . . ?
Cd1 N8 H8A 108.4 1_465 . ?
C16 N8 H8B 108.4 . . ?
Cd1 N8 H8B 108.4 1_465 . ?
H8A N8 H8B 107.5 . . ?
C19 N9 Cd1 150.0(2) . 2_856 ?
N2 C1 N3 114.5(2) . . ?
N2 C1 H1 122.7 . . ?
N3 C1 H1 122.7 . . ?
N1 C2 N3 110.4(2) . . ?
N1 C2 H2 124.8 . . ?
N3 C2 H2 124.8 . . ?
N1 C3 C4 111.7(2) . . ?
N1 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C9 C4 C5 118.5(2) . . ?
C9 C4 C3 120.0(2) . . ?
C5 C4 C3 121.5(2) . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 119.7(2) . . ?
C8 C7 N4 121.0(2) . . ?
C6 C7 N4 119.3(2) . . ?
C7 C8 C9 120.1(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C4 C9 C8 120.9(2) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
N6 C10 N7 115.1(3) . . ?
N6 C10 H10 122.4 . . ?
N7 C10 H10 122.4 . . ?
N5 C11 N7 110.6(2) . . ?
N5 C11 H11 124.7 . . ?
N7 C11 H11 124.7 . . ?
N5 C12 C13 111.1(2) . . ?
N5 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N5 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C18 118.5(2) . . ?
C14 C13 C12 121.1(3) . . ?
C18 C13 C12 120.3(3) . . ?
C13 C14 C15 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 119.6(2) . . ?
C15 C16 N8 121.5(2) . . ?
C17 C16 N8 118.9(2) . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.9(3) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
N9 C19 S1 179.4(2) . . ?

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
N9 Cd1 S1 C19 27.60(11) 2_856 . . . ?
N7 Cd1 S1 C19 128.64(11) . . . . ?
N3 Cd1 S1 C19 -137.82(11) . . . . ?
N4 Cd1 S1 C19 126.2(3) 1_565 . . . ?
N8 Cd1 S1 C19 -53.83(11) 1_645 . . . ?
C2 N1 N2 C1 -0.4(3) . . . . ?
C3 N1 N2 C1 179.0(2) . . . . ?
N9 Cd1 N3 C2 -84.1(3) 2_856 . . . ?
N7 Cd1 N3 C2 56.9(2) . . . . ?
N4 Cd1 N3 C2 147.5(2) 1_565 . . . ?
N8 Cd1 N3 C2 -127.1(2) 1_645 . . . ?
S1 Cd1 N3 C2 -22.8(2) . . . . ?
N9 Cd1 N3 C1 89.2(3) 2_856 . . . ?
N7 Cd1 N3 C1 -129.8(2) . . . . ?
N4 Cd1 N3 C1 -39.2(2) 1_565 . . . ?
N8 Cd1 N3 C1 46.2(2) 1_645 . . . ?
S1 Cd1 N3 C1 150.5(2) . . . . ?
C11 N5 N6 C10 -0.5(3) . . . . ?
C12 N5 N6 C10 177.4(3) . . . . ?
N9 Cd1 N7 C11 -167.9(2) 2_856 . . . ?
N3 Cd1 N7 C11 22.6(2) . . . . ?
N4 Cd1 N7 C11 -72.0(2) 1_565 . . . ?
N8 Cd1 N7 C11 -39.4(10) 1_645 . . . ?
S1 Cd1 N7 C11 108.4(2) . . . . ?
N9 Cd1 N7 C10 22.5(3) 2_856 . . . ?
N3 Cd1 N7 C10 -146.9(3) . . . . ?
N4 Cd1 N7 C10 118.5(3) 1_565 . . . ?
N8 Cd1 N7 C10 151.1(8) 1_645 . . . ?
S1 Cd1 N7 C10 -61.1(3) . . . . ?
N1 N2 C1 N3 0.2(3) . . . . ?
C2 N3 C1 N2 0.1(3) . . . . ?
Cd1 N3 C1 N2 -174.85(16) . . . . ?
N2 N1 C2 N3 0.5(3) . . . . ?
C3 N1 C2 N3 -178.8(2) . . . . ?
C1 N3 C2 N1 -0.4(3) . . . . ?
Cd1 N3 C2 N1 173.97(17) . . . . ?
C2 N1 C3 C4 116.5(3) . . . . ?
N2 N1 C3 C4 -62.8(3) . . . . ?
N1 C3 C4 C9 138.1(3) . . . . ?
N1 C3 C4 C5 -42.8(4) . . . . ?
C9 C4 C5 C6 -1.3(4) . . . . ?
C3 C4 C5 C6 179.5(3) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C5 C6 C7 N4 178.6(3) . . . . ?
Cd1 N4 C7 C8 106.8(2) 1_545 . . . ?
Cd1 N4 C7 C6 -71.2(3) 1_545 . . . ?
C6 C7 C8 C9 -1.3(4) . . . . ?
N4 C7 C8 C9 -179.2(2) . . . . ?
C5 C4 C9 C8 0.6(4) . . . . ?
C3 C4 C9 C8 179.8(3) . . . . ?
C7 C8 C9 C4 0.7(4) . . . . ?
N5 N6 C10 N7 0.5(4) . . . . ?
C11 N7 C10 N6 -0.3(4) . . . . ?
Cd1 N7 C10 N6 171.2(2) . . . . ?
N6 N5 C11 N7 0.3(3) . . . . ?
C12 N5 C11 N7 -177.4(2) . . . . ?
C10 N7 C11 N5 0.0(3) . . . . ?
Cd1 N7 C11 N5 -171.67(16) . . . . ?
C11 N5 C12 C13 99.8(3) . . . . ?
N6 N5 C12 C13 -77.6(3) . . . . ?
N5 C12 C13 C14 -109.0(3) . . . . ?
N5 C12 C13 C18 68.2(3) . . . . ?
C18 C13 C14 C15 0.2(4) . . . . ?
C12 C13 C14 C15 177.5(2) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C14 C15 C16 C17 1.2(4) . . . . ?
C14 C15 C16 N8 178.6(2) . . . . ?
Cd1 N8 C16 C15 -106.7(2) 1_465 . . . ?
Cd1 N8 C16 C17 70.7(2) 1_465 . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
N8 C16 C17 C18 -177.6(2) . . . . ?
C16 C17 C18 C13 -0.9(4) . . . . ?
C14 C13 C18 C17 0.8(4) . . . . ?
C12 C13 C18 C17 -176.5(2) . . . . ?
Cd1 N9 C19 S1 123(30) 2_856 . . . ?
Cd1 S1 C19 N9 169(100) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_n140617a
_database_code_depnum_ccdc_archive 'CCDC 1031673'
_audit_update_record             
;
2014-10-30 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 Cd F6 N8 O2 Si'
_chemical_formula_weight         638.94

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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                   10.3992(9)
_cell_length_b                   21.9601(18)
_cell_length_c                   10.4500(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.022(2)
_cell_angle_gamma                90.00
_cell_volume                     2386.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4212
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      28.32

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8340
_exptl_absorpt_correction_T_max  0.8588
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13694
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4209
_reflns_number_gt                3023
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0307P)²+1.2160P] 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         4209
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.0000 0.5000 1.0000 0.00963(9) Uani 1 2 d S . .
Cd2 Cd 0.5000 0.0000 1.0000 0.01135(10) Uani 1 2 d S . .
Si1 Si 0.5000 0.0000 0.5000 0.0089(2) Uani 1 2 d S . .
Si2 Si 1.0000 0.0000 0.0000 0.0088(2) Uani 1 2 d S . .
F1 F 0.4037(2) -0.01415(11) 0.37325(19) 0.0426(6) Uani 1 1 d . . .
F2 F 0.4987(2) 0.07286(9) 0.4624(2) 0.0411(6) Uani 1 1 d . . .
F3 F 0.36835(18) 0.01082(8) 0.58964(16) 0.0225(4) Uani 1 1 d . . .
F4 F 0.87526(17) 0.02937(8) 0.08189(15) 0.0215(4) Uani 1 1 d . . .
F5 F 1.10465(17) 0.03311(8) 0.10397(14) 0.0179(4) Uani 1 1 d . . .
F6 F 0.99737(18) -0.06189(7) 0.09331(15) 0.0196(4) Uani 1 1 d . . .
O1 O 0.1542(2) 0.48697(10) 0.84985(19) 0.0234(6) Uani 1 1 d . . .
H1A H 0.2350 0.4889 0.8633 0.035 Uiso 1 1 d R . .
H1B H 0.1419 0.4835 0.7696 0.035 Uiso 1 1 d R . .
O2 O 0.6351(2) 0.02838(11) 1.16886(18) 0.0239(5) Uani 1 1 d . . .
H2A H 0.6283 0.0167 1.2460 0.036 Uiso 1 1 d R . .
H2B H 0.7148 0.0290 1.1521 0.036 Uiso 1 1 d R . .
N1 N 0.2245(2) 0.15283(11) 1.0438(2) 0.0137(6) Uani 1 1 d . . .
N2 N 0.2657(3) 0.14989(11) 1.1686(2) 0.0171(6) Uani 1 1 d . . .
N3 N 0.3778(2) 0.08523(11) 1.0458(2) 0.0145(6) Uani 1 1 d . . .
N4 N 0.1182(2) 0.43975(11) 1.1499(2) 0.0124(5) Uani 1 1 d . . .
H4A H 0.2012 0.4542 1.1548 0.015 Uiso 1 1 calc R . .
H4B H 0.0826 0.4445 1.2292 0.015 Uiso 1 1 calc R . .
N5 N 0.7556(3) 0.34714(11) 0.8569(2) 0.0168(6) Uani 1 1 d . . .
N6 N 0.8575(3) 0.33681(12) 0.7780(2) 0.0207(6) Uani 1 1 d . . .
N7 N 0.9016(2) 0.41332(11) 0.9151(2) 0.0137(6) Uani 1 1 d . . .
N8 N 0.6522(2) 0.05537(11) 0.8797(2) 0.0125(6) Uani 1 1 d . . .
H8A H 0.7323 0.0452 0.9120 0.015 Uiso 1 1 calc R . .
H8B H 0.6478 0.0405 0.7974 0.015 Uiso 1 1 calc R . .
C1 C 0.3579(3) 0.10907(13) 1.1641(3) 0.0163(7) Uani 1 1 d . . .
H1 H 0.4068 0.0971 1.2376 0.020 Uiso 1 1 calc R . .
C2 C 0.2908(3) 0.11385(13) 0.9734(3) 0.0153(7) Uani 1 1 d . . .
H2 H 0.2778 0.1074 0.8842 0.018 Uiso 1 1 calc R . .
C3 C 0.1105(3) 0.18799(14) 1.0072(3) 0.0176(7) Uani 1 1 d . . .
H3A H 0.0340 0.1687 1.0451 0.021 Uiso 1 1 calc R . .
H3B H 0.0994 0.1866 0.9130 0.021 Uiso 1 1 calc R . .
C4 C 0.1170(3) 0.25369(13) 1.0493(3) 0.0133(7) Uani 1 1 d . . .
C5 C 0.0258(3) 0.27675(13) 1.1313(3) 0.0145(7) Uani 1 1 d . . .
H5 H -0.0381 0.2504 1.1643 0.017 Uiso 1 1 calc R . .
C6 C 0.0263(3) 0.33771(14) 1.1660(3) 0.0137(7) Uani 1 1 d . . .
H6 H -0.0382 0.3533 1.2203 0.016 Uiso 1 1 calc R . .
C7 C 0.1224(3) 0.37599(13) 1.1206(3) 0.0113(6) Uani 1 1 d . . .
C8 C 0.2150(3) 0.35276(14) 1.0407(3) 0.0179(7) Uani 1 1 d . . .
H8 H 0.2814 0.3785 1.0106 0.021 Uiso 1 1 calc R . .
C9 C 0.2114(3) 0.29256(14) 1.0048(3) 0.0188(7) Uani 1 1 d . . .
H9 H 0.2745 0.2773 0.9485 0.023 Uiso 1 1 calc R . .
C10 C 0.9424(3) 0.37728(14) 0.8178(3) 0.0179(7) Uani 1 1 d . . .
H10 H 1.0253 0.3811 0.7817 0.022 Uiso 1 1 calc R . .
C11 C 0.7845(3) 0.39235(13) 0.9367(3) 0.0155(7) Uani 1 1 d . . .
H11 H 0.7290 0.4075 1.0005 0.019 Uiso 1 1 calc R . .
C12 C 0.6335(3) 0.31600(14) 0.8373(3) 0.0245(8) Uani 1 1 d . . .
H12A H 0.5989 0.3263 0.7511 0.029 Uiso 1 1 calc R . .
H12B H 0.5717 0.3312 0.9009 0.029 Uiso 1 1 calc R . .
C13 C 0.6430(3) 0.24715(13) 0.8493(3) 0.0180(7) Uani 1 1 d . . .
C14 C 0.7144(3) 0.21939(15) 0.9450(3) 0.0229(8) Uani 1 1 d . . .
H14 H 0.7612 0.2437 1.0049 0.027 Uiso 1 1 calc R . .
C15 C 0.7190(3) 0.15653(14) 0.9552(3) 0.0192(7) Uani 1 1 d . . .
H15 H 0.7704 0.1379 1.0204 0.023 Uiso 1 1 calc R . .
C16 C 0.6486(3) 0.12090(14) 0.8701(3) 0.0133(7) Uani 1 1 d . . .
C17 C 0.5743(3) 0.14805(14) 0.7758(3) 0.0185(7) Uani 1 1 d . . .
H17 H 0.5247 0.1238 0.7182 0.022 Uiso 1 1 calc R . .
C18 C 0.5723(3) 0.21127(14) 0.7653(3) 0.0207(7) Uani 1 1 d . . .
H18 H 0.5218 0.2299 0.6997 0.025 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.282(2) 3_567 ?
Cd1 O1 2.282(2) . ?
Cd1 N7 2.329(2) 3_667 ?
Cd1 N7 2.329(2) 1_455 ?
Cd1 N4 2.376(2) . ?
Cd1 N4 2.376(2) 3_567 ?
Cd2 N3 2.317(2) . ?
Cd2 N3 2.317(2) 3_657 ?
Cd2 O2 2.321(2) . ?
Cd2 O2 2.321(2) 3_657 ?
Cd2 N8 2.374(2) . ?
Cd2 N8 2.374(2) 3_657 ?
Si1 F2 1.6476(18) 3_656 ?
Si1 F2 1.6476(18) . ?
Si1 F1 1.6749(19) . ?
Si1 F1 1.6749(19) 3_656 ?
Si1 F3 1.6893(17) 3_656 ?
Si1 F3 1.6894(17) . ?
Si2 F6 1.6731(16) 3_755 ?
Si2 F6 1.6732(16) . ?
Si2 F5 1.6885(16) 3_755 ?
Si2 F5 1.6885(16) . ?
Si2 F4 1.6942(16) . ?
Si2 F4 1.6943(16) 3_755 ?
O1 H1A 0.8499 . ?
O1 H1B 0.8499 . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8499 . ?
N1 C2 1.330(4) . ?
N1 N2 1.367(3) . ?
N1 C3 1.460(4) . ?
N2 C1 1.314(4) . ?
N3 C2 1.328(4) . ?
N3 C1 1.362(4) . ?
N4 C7 1.434(4) . ?
N4 H4A 0.9200 . ?
N4 H4B 0.9200 . ?
N5 C11 1.328(4) . ?
N5 N6 1.373(3) . ?
N5 C12 1.454(4) . ?
N6 C10 1.315(4) . ?
N7 C11 1.325(4) . ?
N7 C10 1.362(4) . ?
N7 Cd1 2.329(2) 1_655 ?
N8 C16 1.443(4) . ?
N8 H8A 0.9200 . ?
N8 H8B 0.9200 . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.510(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.385(4) . ?
C4 C9 1.387(4) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(4) . ?
C8 C9 1.375(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.520(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.378(5) . ?
C13 C18 1.381(4) . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(4) . ?
C17 C18 1.393(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 180.0 3_567 . ?
O1 Cd1 N7 86.84(8) 3_567 3_667 ?
O1 Cd1 N7 93.16(8) . 3_667 ?
O1 Cd1 N7 93.16(8) 3_567 1_455 ?
O1 Cd1 N7 86.84(8) . 1_455 ?
N7 Cd1 N7 180.0 3_667 1_455 ?
O1 Cd1 N4 88.77(8) 3_567 . ?
O1 Cd1 N4 91.24(8) . . ?
N7 Cd1 N4 89.16(8) 3_667 . ?
N7 Cd1 N4 90.83(8) 1_455 . ?
O1 Cd1 N4 91.23(8) 3_567 3_567 ?
O1 Cd1 N4 88.77(8) . 3_567 ?
N7 Cd1 N4 90.83(8) 3_667 3_567 ?
N7 Cd1 N4 89.17(8) 1_455 3_567 ?
N4 Cd1 N4 180.00(10) . 3_567 ?
N3 Cd2 N3 180.0 . 3_657 ?
N3 Cd2 O2 87.30(8) . . ?
N3 Cd2 O2 92.70(8) 3_657 . ?
N3 Cd2 O2 92.70(8) . 3_657 ?
N3 Cd2 O2 87.30(8) 3_657 3_657 ?
O2 Cd2 O2 180.0 . 3_657 ?
N3 Cd2 N8 93.96(8) . . ?
N3 Cd2 N8 86.04(8) 3_657 . ?
O2 Cd2 N8 82.23(8) . . ?
O2 Cd2 N8 97.77(8) 3_657 . ?
N3 Cd2 N8 86.04(8) . 3_657 ?
N3 Cd2 N8 93.96(8) 3_657 3_657 ?
O2 Cd2 N8 97.77(8) . 3_657 ?
O2 Cd2 N8 82.23(8) 3_657 3_657 ?
N8 Cd2 N8 179.999(1) . 3_657 ?
F2 Si1 F2 179.999(1) 3_656 . ?
F2 Si1 F1 90.62(12) 3_656 . ?
F2 Si1 F1 89.38(12) . . ?
F2 Si1 F1 89.38(12) 3_656 3_656 ?
F2 Si1 F1 90.62(12) . 3_656 ?
F1 Si1 F1 180.0 . 3_656 ?
F2 Si1 F3 89.56(9) 3_656 3_656 ?
F2 Si1 F3 90.44(9) . 3_656 ?
F1 Si1 F3 90.81(10) . 3_656 ?
F1 Si1 F3 89.19(10) 3_656 3_656 ?
F2 Si1 F3 90.44(9) 3_656 . ?
F2 Si1 F3 89.56(9) . . ?
F1 Si1 F3 89.19(10) . . ?
F1 Si1 F3 90.81(10) 3_656 . ?
F3 Si1 F3 179.999(1) 3_656 . ?
F6 Si2 F6 180.00(7) 3_755 . ?
F6 Si2 F5 89.53(8) 3_755 3_755 ?
F6 Si2 F5 90.47(8) . 3_755 ?
F6 Si2 F5 90.47(8) 3_755 . ?
F6 Si2 F5 89.53(8) . . ?
F5 Si2 F5 180.0 3_755 . ?
F6 Si2 F4 90.33(8) 3_755 . ?
F6 Si2 F4 89.67(8) . . ?
F5 Si2 F4 89.91(8) 3_755 . ?
F5 Si2 F4 90.09(8) . . ?
F6 Si2 F4 89.67(8) 3_755 3_755 ?
F6 Si2 F4 90.33(8) . 3_755 ?
F5 Si2 F4 90.09(8) 3_755 3_755 ?
F5 Si2 F4 89.91(8) . 3_755 ?
F4 Si2 F4 180.0 . 3_755 ?
Cd1 O1 H1A 125.8 . . ?
Cd1 O1 H1B 126.4 . . ?
H1A O1 H1B 107.4 . . ?
Cd2 O2 H2A 125.5 . . ?
Cd2 O2 H2B 115.3 . . ?
H2A O2 H2B 107.4 . . ?
C2 N1 N2 109.9(2) . . ?
C2 N1 C3 128.5(3) . . ?
N2 N1 C3 120.9(2) . . ?
C1 N2 N1 102.4(2) . . ?
C2 N3 C1 102.9(2) . . ?
C2 N3 Cd2 129.44(19) . . ?
C1 N3 Cd2 126.2(2) . . ?
C7 N4 Cd1 114.84(17) . . ?
C7 N4 H4A 108.6 . . ?
Cd1 N4 H4A 108.6 . . ?
C7 N4 H4B 108.6 . . ?
Cd1 N4 H4B 108.6 . . ?
H4A N4 H4B 107.5 . . ?
C11 N5 N6 109.4(3) . . ?
C11 N5 C12 128.8(3) . . ?
N6 N5 C12 121.3(2) . . ?
C10 N6 N5 102.7(2) . . ?
C11 N7 C10 103.0(3) . . ?
C11 N7 Cd1 128.1(2) . 1_655 ?
C10 N7 Cd1 128.2(2) . 1_655 ?
C16 N8 Cd2 122.06(17) . . ?
C16 N8 H8A 106.8 . . ?
Cd2 N8 H8A 106.8 . . ?
C16 N8 H8B 106.8 . . ?
Cd2 N8 H8B 106.8 . . ?
H8A N8 H8B 106.7 . . ?
N2 C1 N3 114.7(3) . . ?
N2 C1 H1 122.7 . . ?
N3 C1 H1 122.7 . . ?
N1 C2 N3 110.1(3) . . ?
N1 C2 H2 124.9 . . ?
N3 C2 H2 124.9 . . ?
N1 C3 C4 113.4(3) . . ?
N1 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C9 118.6(3) . . ?
C5 C4 C3 120.1(3) . . ?
C9 C4 C3 121.2(3) . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 N4 120.8(3) . . ?
C6 C7 N4 119.4(3) . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C4 121.1(3) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
N6 C10 N7 114.3(3) . . ?
N6 C10 H10 122.8 . . ?
N7 C10 H10 122.8 . . ?
N7 C11 N5 110.5(3) . . ?
N7 C11 H11 124.7 . . ?
N5 C11 H11 124.7 . . ?
N5 C12 C13 113.6(3) . . ?
N5 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
N5 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C18 118.9(3) . . ?
C14 C13 C12 122.2(3) . . ?
C18 C13 C12 118.8(3) . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 N8 119.7(3) . . ?
C15 C16 N8 120.4(3) . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 120.8(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?

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
C2 N1 N2 C1 1.1(3) . . . . ?
C3 N1 N2 C1 172.5(3) . . . . ?
N3 Cd2 N3 C2 -118(10) 3_657 . . . ?
O2 Cd2 N3 C2 162.0(3) . . . . ?
O2 Cd2 N3 C2 -18.0(3) 3_657 . . . ?
N8 Cd2 N3 C2 80.0(3) . . . . ?
N8 Cd2 N3 C2 -100.0(3) 3_657 . . . ?
N3 Cd2 N3 C1 45(10) 3_657 . . . ?
O2 Cd2 N3 C1 -34.3(2) . . . . ?
O2 Cd2 N3 C1 145.7(2) 3_657 . . . ?
N8 Cd2 N3 C1 -116.3(2) . . . . ?
N8 Cd2 N3 C1 63.7(2) 3_657 . . . ?
O1 Cd1 N4 C7 109.5(2) 3_567 . . . ?
O1 Cd1 N4 C7 -70.5(2) . . . . ?
N7 Cd1 N4 C7 -163.7(2) 3_667 . . . ?
N7 Cd1 N4 C7 16.3(2) 1_455 . . . ?
N4 Cd1 N4 C7 138(9) 3_567 . . . ?
C11 N5 N6 C10 0.4(3) . . . . ?
C12 N5 N6 C10 173.6(3) . . . . ?
N3 Cd2 N8 C16 5.5(2) . . . . ?
N3 Cd2 N8 C16 -174.5(2) 3_657 . . . ?
O2 Cd2 N8 C16 -81.2(2) . . . . ?
O2 Cd2 N8 C16 98.8(2) 3_657 . . . ?
N8 Cd2 N8 C16 62.1(17) 3_657 . . . ?
N1 N2 C1 N3 -0.6(3) . . . . ?
C2 N3 C1 N2 -0.1(4) . . . . ?
Cd2 N3 C1 N2 -167.2(2) . . . . ?
N2 N1 C2 N3 -1.2(3) . . . . ?
C3 N1 C2 N3 -171.9(3) . . . . ?
C1 N3 C2 N1 0.8(3) . . . . ?
Cd2 N3 C2 N1 167.37(19) . . . . ?
C2 N1 C3 C4 -135.1(3) . . . . ?
N2 N1 C3 C4 55.2(4) . . . . ?
N1 C3 C4 C5 -119.7(3) . . . . ?
N1 C3 C4 C9 62.0(4) . . . . ?
C9 C4 C5 C6 1.6(4) . . . . ?
C3 C4 C5 C6 -176.7(3) . . . . ?
C4 C5 C6 C7 -1.9(4) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C5 C6 C7 N4 176.1(3) . . . . ?
Cd1 N4 C7 C8 86.3(3) . . . . ?
Cd1 N4 C7 C6 -89.1(3) . . . . ?
C6 C7 C8 C9 1.0(5) . . . . ?
N4 C7 C8 C9 -174.5(3) . . . . ?
C7 C8 C9 C4 -1.3(5) . . . . ?
C5 C4 C9 C8 0.0(5) . . . . ?
C3 C4 C9 C8 178.3(3) . . . . ?
N5 N6 C10 N7 -0.9(3) . . . . ?
C11 N7 C10 N6 1.0(3) . . . . ?
Cd1 N7 C10 N6 -170.31(19) 1_655 . . . ?
C10 N7 C11 N5 -0.7(3) . . . . ?
Cd1 N7 C11 N5 170.64(18) 1_655 . . . ?
N6 N5 C11 N7 0.2(3) . . . . ?
C12 N5 C11 N7 -172.3(3) . . . . ?
C11 N5 C12 C13 -126.8(3) . . . . ?
N6 N5 C12 C13 61.5(4) . . . . ?
N5 C12 C13 C14 43.1(4) . . . . ?
N5 C12 C13 C18 -140.3(3) . . . . ?
C18 C13 C14 C15 2.0(5) . . . . ?
C12 C13 C14 C15 178.5(3) . . . . ?
C13 C14 C15 C16 -1.5(5) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C14 C15 C16 N8 -179.9(3) . . . . ?
Cd2 N8 C16 C17 -87.4(3) . . . . ?
Cd2 N8 C16 C15 92.4(3) . . . . ?
C15 C16 C17 C18 1.1(5) . . . . ?
N8 C16 C17 C18 -179.0(3) . . . . ?
C14 C13 C18 C17 -0.9(5) . . . . ?
C12 C13 C18 C17 -177.6(3) . . . . ?
C16 C17 C18 C13 -0.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.080
