# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1422767'
_audit_update_record             
;
2015-09-07 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C12 H15 Cd3 Cl N6 O10'
_chemical_formula_sum            'C12 H15 Cd3 Cl N6 O10'
_chemical_formula_weight         775.95

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           Trigonal
_symmetry_space_group_name_H-M   R3m

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

_cell_length_a                   14.6793(6)
_cell_length_b                   14.6793(6)
_cell_length_c                   9.5183(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1776.24(14)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1110
_exptl_absorpt_coefficient_mu    2.839
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4157
_exptl_absorpt_correction_T_max  0.5018
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            3387
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         25.02
_reflns_number_total             777
_reflns_number_gt                776
_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    SHELXP-97
_computing_publication_material  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)+(0.0465P)²+6.4089P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(7)
_refine_ls_number_reflns         777
_refine_ls_number_parameters     70
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_restrained_S_all      1.200
_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 0.575186(19) 0.424814(19) 0.6689 0.0226(2) Uani 1 2 d SD . .
Cl1 Cl 0.6667 0.3333 0.5326(4) 0.0320(9) Uani 1 6 d S . .
O1 O 0.4639(4) 0.3869(4) 0.4714(5) 0.0375(11) Uani 1 1 d . . .
O2 O 0.4902(3) 0.5098(3) 0.7511(10) 0.056(2) Uani 1 2 d SD . .
H2A H 0.515(5) 0.585(2) 0.746(9) 0.067 Uiso 1 1 d D . .
N1 N 0.3845(5) 0.5216(5) 0.1330(6) 0.0306(11) Uani 1 1 d . . .
C1 C 0.4871(4) 0.5129(4) 0.2987(9) 0.0295(17) Uani 1 2 d S . .
C2 C 0.3899(6) 0.4609(5) 0.2316(7) 0.0372(15) Uani 1 1 d . . .
H2 H 0.3365 0.3932 0.2529 0.045 Uiso 1 1 calc R . .
C3 C 0.5233(3) 0.4767(3) 0.4174(8) 0.0287(17) Uani 1 2 d S . .
O1W O 0.617(2) 0.234(4) 0.155(5) 0.07(2) Uani 0.17 2 d SP . .
O2W O 0.700(3) 0.300(3) 0.186(6) 0.080(19) Uani 0.17 2 d SP . .

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 0.0225(2) 0.0225(2) 0.0202(3) 0.00203(9) -0.00203(9) 0.0091(2)
Cl1 0.0321(13) 0.0321(13) 0.0319(19) 0.000 0.000 0.0160(6)
O1 0.038(2) 0.029(2) 0.036(3) 0.0064(19) -0.015(2) 0.0085(19)
O2 0.031(3) 0.031(3) 0.104(7) -0.011(2) 0.011(2) 0.015(3)
N1 0.028(3) 0.028(3) 0.029(3) 0.006(2) -0.008(2) 0.009(3)
C1 0.027(3) 0.027(3) 0.030(4) 0.0058(17) -0.0058(17) 0.010(3)
C2 0.035(3) 0.029(3) 0.034(3) 0.007(3) -0.012(3) 0.005(3)
C3 0.026(3) 0.026(3) 0.031(4) 0.0046(17) -0.0046(17) 0.010(3)
O1W 0.13(5) 0.04(3) 0.02(2) -0.004(19) -0.002(10) 0.020(13)
O2W 0.10(4) 0.10(4) 0.03(3) 0.004(14) -0.004(14) 0.05(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
Cd1 N1 2.254(5) 18 ?
Cd1 N1 2.254(5) 15 ?
Cd1 O2 2.297(7) . ?
Cd1 O1 2.366(4) . ?
Cd1 O1 2.366(4) 4_665 ?
Cd1 Cl1 2.6631(19) . ?
Cd1 C3 2.733(8) . ?
Cl1 Cd1 2.6631(19) 3_665 ?
Cl1 Cd1 2.6631(19) 2_655 ?
O1 C3 1.270(6) . ?
O2 H2A 0.98(2) . ?
N1 C2 1.324(9) . ?
N1 N1 1.379(12) 4_665 ?
N1 Cd1 2.254(5) 8_554 ?
C1 C2 1.392(8) . ?
C1 C2 1.392(8) 4_665 ?
C1 C3 1.456(11) . ?
C2 H2 0.9300 . ?
C3 O1 1.270(6) 4_665 ?
O1W O2W 1.15(4) . ?
O1W O2W 1.15(4) 3_665 ?
O2W O1W 1.15(4) 2_655 ?
O2W O2W 1.45(13) 2_655 ?
O2W O2W 1.45(13) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N1 107.3(3) 18 15 ?
N1 Cd1 O2 90.7(2) 18 . ?
N1 Cd1 O2 90.7(2) 15 . ?
N1 Cd1 O1 153.62(18) 18 . ?
N1 Cd1 O1 98.6(2) 15 . ?
O2 Cd1 O1 84.3(3) . . ?
N1 Cd1 O1 98.6(2) 18 4_665 ?
N1 Cd1 O1 153.62(18) 15 4_665 ?
O2 Cd1 O1 84.3(3) . 4_665 ?
O1 Cd1 O1 55.1(2) . 4_665 ?
N1 Cd1 Cl1 94.73(15) 18 . ?
N1 Cd1 Cl1 94.73(15) 15 . ?
O2 Cd1 Cl1 170.8(3) . . ?
O1 Cd1 Cl1 87.55(15) . . ?
O1 Cd1 Cl1 87.55(15) 4_665 . ?
N1 Cd1 C3 125.96(16) 18 . ?
N1 Cd1 C3 125.96(16) 15 . ?
O2 Cd1 C3 81.1(3) . . ?
O1 Cd1 C3 27.67(11) . . ?
O1 Cd1 C3 27.67(11) 4_665 . ?
Cl1 Cd1 C3 89.7(2) . . ?
Cd1 Cl1 Cd1 98.29(9) 3_665 2_655 ?
Cd1 Cl1 Cd1 98.29(9) 3_665 . ?
Cd1 Cl1 Cd1 98.29(9) 2_655 . ?
C3 O1 Cd1 92.5(4) . . ?
Cd1 O2 H2A 127(2) . . ?
C2 N1 N1 107.8(4) . 4_665 ?
C2 N1 Cd1 125.9(5) . 8_554 ?
N1 N1 Cd1 126.01(15) 4_665 8_554 ?
C2 C1 C2 103.8(8) . 4_665 ?
C2 C1 C3 128.1(4) . . ?
C2 C1 C3 128.1(4) 4_665 . ?
N1 C2 C1 110.3(6) . . ?
N1 C2 H2 124.9 . . ?
C1 C2 H2 124.9 . . ?
O1 C3 O1 119.1(7) 4_665 . ?
O1 C3 C1 120.4(4) 4_665 . ?
O1 C3 C1 120.4(4) . . ?
O1 C3 Cd1 59.9(4) 4_665 . ?
O1 C3 Cd1 59.9(4) . . ?
C1 C3 Cd1 169.7(6) . . ?
O2W O1W O2W 78(8) . 3_665 ?
O1W O2W O1W 144(7) . 2_655 ?
O1W O2W O2W 109(4) . 2_655 ?
O1W O2W O2W 51(4) 2_655 2_655 ?
O1W O2W O2W 51(4) . 3_665 ?
O1W O2W O2W 109(4) 2_655 3_665 ?
O2W O2W O2W 60.000(13) 2_655 3_665 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A O1 0.98(2) 1.81(5) 2.725(6) 154(9) 11

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.127
