# 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_szg229
_database_code_depnum_ccdc_archive 'CCDC 1413756'
_audit_update_record             
;
2015-09-02 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H26 Cd3 N2 O12 P2'
_chemical_formula_weight         813.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   22.4941(15)
_cell_length_b                   11.1377(8)
_cell_length_c                   9.8101(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.1000(10)
_cell_angle_gamma                90
_cell_volume                     2393.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4358
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.835
_shelx_estimated_absorpt_T_min   0.455
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4547
_exptl_absorpt_correction_T_max  0.8712
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6652
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.859
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2481
_reflns_number_gt                2288
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0454P)²+16.5552P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2481
_refine_ls_number_parameters     126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.39214(2) 0.08592(3) 0.07167(3) 0.02255(12) Uani 1 1 d . . . . .
Cd2 Cd 0.5000 -0.11999(4) 0.2500 0.02635(13) Uani 1 2 d S T P . .
P1 P 0.45423(4) 0.13320(9) 0.40657(10) 0.0182(2) Uani 1 1 d . . . . .
O1 O 0.43986(13) 0.0333(3) 0.2975(3) 0.0223(6) Uani 1 1 d . . . . .
O2 O 0.42950(14) 0.1017(3) 0.5352(3) 0.0250(6) Uani 1 1 d . . . . .
O3 O 0.52073(13) 0.1691(3) 0.4503(3) 0.0289(7) Uani 1 1 d . . . . .
O4 O 0.20556(15) 0.4645(3) 0.0284(3) 0.0346(8) Uani 1 1 d . . . . .
O5 O 0.16699(15) 0.3322(4) 0.1487(4) 0.0425(9) Uani 1 1 d . . . . .
O6 O 0.56193(6) -0.27696(13) 0.21548(16) 0.0654(13) Uani 1 1 d . . . . .
H6A H 0.5615 -0.2827 0.1289 0.098 Uiso 1 1 d R U . . .
H6B H 0.5982 -0.2640 0.2614 0.098 Uiso 1 1 d R U . . .
N1 N 0.36294(6) 0.24725(13) 0.20846(16) 0.0206(7) Uani 1 1 d R . . . .
C1 C 0.41714(6) 0.26884(13) 0.32337(16) 0.0233(8) Uani 1 1 d R . . . .
H1A H 0.4464 0.3140 0.2870 0.028 Uiso 1 1 d R U . . .
H1B H 0.4051 0.3172 0.3935 0.028 Uiso 1 1 d R U . . .
C2 C 0.30954(6) 0.20413(13) 0.26099(16) 0.0237(8) Uani 1 1 d R . . . .
H2A H 0.3220 0.1364 0.3213 0.028 Uiso 1 1 d R U . . .
H2B H 0.2786 0.1770 0.1828 0.028 Uiso 1 1 d R U . . .
C3 C 0.28189(6) 0.29832(13) 0.34078(16) 0.0295(10) Uani 1 1 d R . . . .
H3A H 0.3104 0.3167 0.4270 0.035 Uiso 1 1 d R U . . .
H3B H 0.2456 0.2664 0.3633 0.035 Uiso 1 1 d R U . . .
C4 C 0.26594(6) 0.41363(13) 0.25533(16) 0.0278(10) Uani 1 1 d R . . . .
H4A H 0.2570 0.4740 0.3177 0.033 Uiso 1 1 d R U . . .
C5 C 0.32094(6) 0.45747(13) 0.20250(16) 0.0299(10) Uani 1 1 d R . . . .
H5A H 0.3524 0.4834 0.2803 0.036 Uiso 1 1 d R U . . .
H5B H 0.3092 0.5248 0.1412 0.036 Uiso 1 1 d R U . . .
C6 C 0.34548(6) 0.35755(13) 0.12423(16) 0.0261(9) Uani 1 1 d R . . . .
H6C H 0.3149 0.3373 0.0421 0.031 Uiso 1 1 d R U . . .
H6D H 0.3805 0.3870 0.0941 0.031 Uiso 1 1 d R U . . .
C7 C 0.20914(6) 0.40098(13) 0.13533(16) 0.0273(9) Uani 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 O3 2.222(3) 2_655 ?
Cd1 O4 2.265(3) 7 ?
Cd1 O1 2.307(3) . ?
Cd1 O2 2.310(3) 6 ?
Cd1 N1 2.4209(15) . ?
Cd1 O5 2.444(4) 7 ?
Cd1 C7 2.6903(15) 7 ?
Cd2 O1 2.291(3) 2_655 ?
Cd2 O1 2.291(3) . ?
Cd2 O6 2.3077(15) . ?
Cd2 O6 2.3078(15) 2_655 ?
Cd2 O2 2.341(3) 5_656 ?
Cd2 O2 2.341(3) 6 ?
P1 O3 1.514(3) . ?
P1 O1 1.527(3) . ?
P1 O2 1.531(3) . ?
P1 C1 1.8264(18) . ?
O2 Cd1 2.310(3) 6_556 ?
O2 Cd2 2.341(3) 5_656 ?
O3 Cd1 2.222(3) 2_655 ?
O4 C7 1.253(4) . ?
O4 Cd1 2.265(3) 7 ?
O5 C7 1.249(4) . ?
O5 Cd1 2.444(4) 7 ?
O6 H6A 0.8500 . ?
O6 H6B 0.8501 . ?
N1 C1 1.4805 . ?
N1 C6 1.4829 . ?
N1 C2 1.4898 . ?
C1 H1A 0.9601 . ?
C1 H1B 0.9600 . ?
C2 C3 1.5234 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 C4 1.5312 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9601 . ?
C4 C5 1.5259 . ?
C4 C7 1.5350 . ?
C4 H4A 0.9599 . ?
C5 C6 1.5248 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9601 . ?
C6 H6C 0.9600 . ?
C6 H6D 0.9599 . ?
C7 Cd1 2.6904(15) 7 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O4 148.41(12) 2_655 7 ?
O3 Cd1 O1 88.31(11) 2_655 . ?
O4 Cd1 O1 123.19(12) 7 . ?
O3 Cd1 O2 90.14(12) 2_655 6 ?
O4 Cd1 O2 93.44(12) 7 6 ?
O1 Cd1 O2 79.19(10) . 6 ?
O3 Cd1 N1 95.76(10) 2_655 . ?
O4 Cd1 N1 93.77(10) 7 . ?
O1 Cd1 N1 77.41(8) . . ?
O2 Cd1 N1 155.66(8) 6 . ?
O3 Cd1 O5 94.23(12) 2_655 7 ?
O4 Cd1 O5 55.19(12) 7 7 ?
O1 Cd1 O5 170.26(12) . 7 ?
O2 Cd1 O5 110.17(13) 6 7 ?
N1 Cd1 O5 92.97(11) . 7 ?
O3 Cd1 C7 121.25(9) 2_655 7 ?
O4 Cd1 C7 27.63(9) 7 7 ?
O1 Cd1 C7 150.28(8) . 7 ?
O2 Cd1 C7 101.99(8) 6 7 ?
N1 Cd1 C7 95.1 . 7 ?
O5 Cd1 C7 27.62(9) 7 7 ?
O1 Cd2 O1 83.63(15) 2_655 . ?
O1 Cd2 O6 97.52(8) 2_655 . ?
O1 Cd2 O6 176.77(8) . . ?
O1 Cd2 O6 176.77(8) 2_655 2_655 ?
O1 Cd2 O6 97.52(8) . 2_655 ?
O6 Cd2 O6 81.49(7) . 2_655 ?
O1 Cd2 O2 78.88(10) 2_655 5_656 ?
O1 Cd2 O2 93.61(10) . 5_656 ?
O6 Cd2 O2 83.67(8) . 5_656 ?
O6 Cd2 O2 104.02(8) 2_655 5_656 ?
O1 Cd2 O2 93.61(10) 2_655 6 ?
O1 Cd2 O2 78.88(10) . 6 ?
O6 Cd2 O2 104.02(8) . 6 ?
O6 Cd2 O2 83.67(8) 2_655 6 ?
O2 Cd2 O2 170.00(15) 5_656 6 ?
O3 P1 O1 115.47(18) . . ?
O3 P1 O2 110.32(18) . . ?
O1 P1 O2 110.60(18) . . ?
O3 P1 C1 103.31(15) . . ?
O1 P1 C1 106.66(13) . . ?
O2 P1 C1 110.10(14) . . ?
P1 O1 Cd2 130.14(16) . . ?
P1 O1 Cd1 117.80(16) . . ?
Cd2 O1 Cd1 99.31(11) . . ?
P1 O2 Cd1 123.23(17) . 6_556 ?
P1 O2 Cd2 115.04(17) . 5_656 ?
Cd1 O2 Cd2 97.79(11) 6_556 5_656 ?
P1 O3 Cd1 134.3(2) . 2_655 ?
C7 O4 Cd1 95.4(2) . 7 ?
C7 O5 Cd1 87.2(2) . 7 ?
Cd2 O6 H6A 109.5 . . ?
Cd2 O6 H6B 109.4 . . ?
H6A O6 H6B 109.5 . . ?
C1 N1 C6 111.0 . . ?
C1 N1 C2 112.2 . . ?
C6 N1 C2 109.1 . . ?
C1 N1 Cd1 105.2 . . ?
C6 N1 Cd1 112.1 . . ?
C2 N1 Cd1 107.1 . . ?
N1 C1 P1 114.83(6) . . ?
N1 C1 H1A 108.6 . . ?
P1 C1 H1A 108.5 . . ?
N1 C1 H1B 108.6 . . ?
P1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
N1 C2 C3 114.3 . . ?
N1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C2 C3 C4 111.6 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 110.3 . . ?
C5 C4 C7 111.5 . . ?
C3 C4 C7 113.2 . . ?
C5 C4 H4A 107.2 . . ?
C3 C4 H4A 107.2 . . ?
C7 C4 H4A 107.2 . . ?
C6 C5 C4 110.6 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N1 C6 C5 113.9 . . ?
N1 C6 H6C 108.8 . . ?
C5 C6 H6C 108.8 . . ?
N1 C6 H6D 108.8 . . ?
C5 C6 H6D 108.8 . . ?
H6C C6 H6D 107.7 . . ?
O5 C7 O4 121.9(3) . . ?
O5 C7 C4 119.69(18) . . ?
O4 C7 C4 118.34(16) . . ?
O5 C7 Cd1 65.14(18) . 7 ?
O4 C7 Cd1 56.95(16) . 7 ?
C4 C7 Cd1 171.5 . 7 ?

_refine_diff_density_max         2.944
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.161

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_szg230
_database_code_depnum_ccdc_archive 'CCDC 1413757'
_audit_update_record             
;
2015-09-02 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H28 Cd3 Cl2 N2 O12 P2'
_chemical_formula_weight         886.42

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'
P P 0.1023 0.0942 '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'

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

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

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

_cell_length_a                   11.6729(6)
_cell_length_b                   8.9390(4)
_cell_length_c                   12.9834(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.2660(10)
_cell_angle_gamma                90
_cell_volume                     1270.87(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6331
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.316
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    2.884
_shelx_estimated_absorpt_T_min   0.432
_shelx_estimated_absorpt_T_max   0.544
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4318
_exptl_absorpt_correction_T_max  0.5445
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7662
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.860
_diffrn_reflns_theta_max         28.290
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3086
_reflns_number_gt                2949
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0348P)²+0.3620P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3086
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0178
_refine_ls_wR_factor_ref         0.0522
_refine_ls_wR_factor_gt          0.0514
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.19578(2) 0.68454(2) 0.32530(2) 0.02166(6) Uani 1 1 d . . . . .
Cd2 Cd 1.0000 0.5000 0.5000 0.02092(6) Uani 1 2 d S . P . .
C1 C 0.38592(16) 0.7484(2) 0.25932(16) 0.0239(4) Uani 1 1 d . . . . .
H1 H 0.693(3) 0.554(3) 0.196(2) 0.043(7) Uiso 1 1 d . . . . .
C2 C 0.48824(16) 0.7751(2) 0.21370(15) 0.0210(3) Uani 1 1 d . . . . .
H2 H 0.4859 0.8798 0.1905 0.025 Uiso 1 1 calc R U . . .
C3 C 0.61088(17) 0.7447(2) 0.30516(16) 0.0260(4) Uani 1 1 d . . . . .
H3A H 0.6222 0.8166 0.3638 0.031 Uiso 1 1 calc R U . . .
H3B H 0.6090 0.6457 0.3351 0.031 Uiso 1 1 calc R U . . .
C4 C 0.71792(18) 0.7547(2) 0.26481(17) 0.0272(4) Uani 1 1 d . . . . .
H4A H 0.7254 0.8564 0.2419 0.033 Uiso 1 1 calc R U . . .
H4B H 0.7927 0.7295 0.3242 0.033 Uiso 1 1 calc R U . . .
C5 C 0.58487(19) 0.6867(2) 0.07810(16) 0.0272(4) Uani 1 1 d . . . . .
H5A H 0.5746 0.6186 0.0174 0.033 Uiso 1 1 calc R U . . .
H5B H 0.5896 0.7876 0.0524 0.033 Uiso 1 1 calc R U . . .
C6 C 0.47549(18) 0.6741(2) 0.11594(16) 0.0263(4) Uani 1 1 d . . . . .
H6A H 0.4672 0.5711 0.1360 0.032 Uiso 1 1 calc R U . . .
H6B H 0.4019 0.7008 0.0557 0.032 Uiso 1 1 calc R U . . .
C7 C 0.8100(2) 0.6541(3) 0.13335(19) 0.0319(5) Uani 1 1 d . . . . .
H7A H 0.8451 0.7537 0.1462 0.038 Uiso 1 1 calc R U . . .
H7B H 0.7827 0.6356 0.0549 0.038 Uiso 1 1 calc R U . . .
N1 N 0.70087(14) 0.65002(18) 0.17007(13) 0.0208(3) Uani 1 1 d . . . . .
O1 O 0.89573(14) 0.37548(16) 0.13503(12) 0.0289(3) Uani 1 1 d . . . . .
O2 O 0.92746(14) 0.49872(17) 0.31716(12) 0.0311(3) Uani 1 1 d . . . . .
O3 O 1.04438(12) 0.58569(16) 0.19270(11) 0.0257(3) Uani 1 1 d . . . . .
O4 O 0.33344(17) 0.62399(19) 0.24401(18) 0.0459(5) Uani 1 1 d . . . . .
O5 O 0.35924(15) 0.84842(17) 0.31505(14) 0.0345(3) Uani 1 1 d . . . . .
O6 O 0.98931(14) 0.75577(18) 0.49700(13) 0.0288(3) Uani 1 1 d . . . . .
H6C H 1.023(3) 0.803(3) 0.458(2) 0.037(7) Uiso 1 1 d . . . . .
H6D H 1.017(3) 0.801(4) 0.551(3) 0.047(9) Uiso 1 1 d . . . . .
P1 P 0.92940(4) 0.51789(5) 0.20281(4) 0.01625(9) Uani 1 1 d . . . . .
Cl1 Cl 1.23185(5) 0.52755(6) 0.49213(4) 0.03039(11) 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 O1 2.1681(14) 2_655 ?
Cd1 O3 2.1818(13) 1_455 ?
Cd1 O4 2.2723(16) . ?
Cd1 O5 2.4454(16) . ?
Cd1 Cl1 2.4913(5) 1_455 ?
Cd2 O2 2.2271(14) 3_766 ?
Cd2 O2 2.2271(14) . ?
Cd2 O6 2.2893(16) 3_766 ?
Cd2 O6 2.2893(16) . ?
Cd2 Cl1 2.7545(5) 3_766 ?
Cd2 Cl1 2.7545(5) . ?
C1 O4 1.252(3) . ?
C1 O5 1.256(2) . ?
C1 C2 1.525(2) . ?
C2 C6 1.523(3) . ?
C2 C3 1.535(3) . ?
C3 C4 1.516(3) . ?
C4 N1 1.503(3) . ?
C5 N1 1.499(3) . ?
C5 C6 1.523(3) . ?
C7 N1 1.508(2) . ?
C7 P1 1.835(2) . ?
O1 P1 1.5198(14) . ?
O1 Cd1 2.1681(14) 2_645 ?
O2 P1 1.5025(15) . ?
O3 P1 1.5192(13) . ?
O3 Cd1 2.1818(13) 1_655 ?
Cl1 Cd1 2.4912(5) 1_655 ?

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 O3 100.09(6) 2_655 1_455 ?
O1 Cd1 O4 141.60(6) 2_655 . ?
O3 Cd1 O4 92.69(6) 1_455 . ?
O1 Cd1 O5 89.96(5) 2_655 . ?
O3 Cd1 O5 129.33(5) 1_455 . ?
O4 Cd1 O5 55.03(5) . . ?
O1 Cd1 Cl1 100.70(4) 2_655 1_455 ?
O3 Cd1 Cl1 107.74(4) 1_455 1_455 ?
O4 Cd1 Cl1 109.63(6) . 1_455 ?
O5 Cd1 Cl1 118.99(4) . 1_455 ?
O2 Cd2 O2 180.0 3_766 . ?
O2 Cd2 O6 89.35(6) 3_766 3_766 ?
O2 Cd2 O6 90.65(6) . 3_766 ?
O2 Cd2 O6 90.65(6) 3_766 . ?
O2 Cd2 O6 89.35(6) . . ?
O6 Cd2 O6 180.0 3_766 . ?
O2 Cd2 Cl1 88.66(4) 3_766 3_766 ?
O2 Cd2 Cl1 91.34(4) . 3_766 ?
O6 Cd2 Cl1 87.62(4) 3_766 3_766 ?
O6 Cd2 Cl1 92.38(4) . 3_766 ?
O2 Cd2 Cl1 91.34(4) 3_766 . ?
O2 Cd2 Cl1 88.66(4) . . ?
O6 Cd2 Cl1 92.38(4) 3_766 . ?
O6 Cd2 Cl1 87.62(4) . . ?
Cl1 Cd2 Cl1 180.0 3_766 . ?
O4 C1 O5 121.25(18) . . ?
O4 C1 C2 118.94(17) . . ?
O5 C1 C2 119.75(17) . . ?
C6 C2 C1 111.54(16) . . ?
C6 C2 C3 109.61(15) . . ?
C1 C2 C3 108.53(15) . . ?
C4 C3 C2 112.45(16) . . ?
N1 C4 C3 110.79(16) . . ?
N1 C5 C6 110.73(16) . . ?
C5 C6 C2 111.97(16) . . ?
N1 C7 P1 114.19(13) . . ?
C5 N1 C4 110.04(15) . . ?
C5 N1 C7 111.85(15) . . ?
C4 N1 C7 110.91(17) . . ?
P1 O1 Cd1 124.87(8) . 2_645 ?
P1 O2 Cd2 157.28(10) . . ?
P1 O3 Cd1 126.29(8) . 1_655 ?
C1 O4 Cd1 95.77(12) . . ?
C1 O5 Cd1 87.63(12) . . ?
O2 P1 O1 112.78(9) . . ?
O2 P1 O3 116.55(9) . . ?
O1 P1 O3 110.07(8) . . ?
O2 P1 C7 107.01(9) . . ?
O1 P1 C7 105.73(11) . . ?
O3 P1 C7 103.65(9) . . ?
Cd1 Cl1 Cd2 102.142(17) 1_655 . ?

_refine_diff_density_max         0.403
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.097

_shelxl_version_number           2013-2

