# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_DG1
_database_code_depnum_ccdc_archive 'CCDC 1420475'
_audit_update_record             
;
2015-08-25 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H19 Cd N3 O6'
_chemical_formula_weight         509.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   13.3916(2)
_cell_length_b                   12.6857(2)
_cell_length_c                   23.5448(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3999.83(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8735
_exptl_absorpt_correction_T_max  0.9518
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(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            63489
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         27.52
_reflns_number_total             4603
_reflns_number_gt                3819
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'

_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 > 2σ(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)+(0.0223P)²+3.8438P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4603
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0570
_refine_ls_wR_factor_gt          0.0523
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
C1 C 0.35951(16) -0.02663(18) 0.23283(9) 0.0301(5) Uani 1 1 d . . .
H1 H 0.3013 -0.0512 0.2159 0.036 Uiso 1 1 calc R . .
C1S C 0.4394(2) 0.1123(3) 0.04502(12) 0.0570(8) Uani 1 1 d . . .
H1SA H 0.3939 0.0963 0.0147 0.085 Uiso 1 1 calc R . .
H1SB H 0.5017 0.0770 0.0385 0.085 Uiso 1 1 calc R . .
H1SC H 0.4504 0.1870 0.0465 0.085 Uiso 1 1 calc R . .
C2 C 0.41456(16) -0.09473(17) 0.26560(9) 0.0298(5) Uani 1 1 d . . .
H2 H 0.3930 -0.1638 0.2707 0.036 Uiso 1 1 calc R . .
C3 C 0.50277(15) -0.06056(16) 0.29117(9) 0.0246(4) Uani 1 1 d . . .
C4 C 0.53062(14) 0.04407(16) 0.28284(8) 0.0230(4) Uani 1 1 d . . .
C5 C 0.47036(15) 0.10725(17) 0.24952(9) 0.0257(4) Uani 1 1 d . . .
H5 H 0.4893 0.1771 0.2443 0.031 Uiso 1 1 calc R . .
C6 C 0.62468(15) 0.09109(17) 0.30744(9) 0.0267(4) Uani 1 1 d . . .
C7 C 0.56510(17) -0.14262(18) 0.32168(10) 0.0333(5) Uani 1 1 d . . .
C8 C 0.20124(18) 0.1874(2) 0.03737(10) 0.0375(5) Uani 1 1 d . . .
H8 H 0.1836 0.1200 0.0492 0.045 Uiso 1 1 calc R . .
C9 C 0.18342(19) 0.2151(2) -0.01818(10) 0.0414(6) Uani 1 1 d . . .
H9 H 0.1545 0.1669 -0.0430 0.050 Uiso 1 1 calc R . .
C10 C 0.20859(17) 0.3149(2) -0.03696(10) 0.0376(6) Uani 1 1 d . . .
C11 C 0.2492(2) 0.3823(2) 0.00276(11) 0.0424(6) Uani 1 1 d . . .
H11 H 0.2662 0.4507 -0.0078 0.051 Uiso 1 1 calc R . .
C12 C 0.26489(19) 0.34993(19) 0.05771(10) 0.0371(5) Uani 1 1 d . . .
H12 H 0.2919 0.3975 0.0836 0.045 Uiso 1 1 calc R . .
C13 C 0.1934(2) 0.3469(3) -0.09821(11) 0.0511(7) Uani 1 1 d . . .
H13A H 0.1549 0.4117 -0.0993 0.061 Uiso 1 1 calc R . .
H13B H 0.1550 0.2927 -0.1174 0.061 Uiso 1 1 calc R . .
C14 C 0.2920(2) 0.3639(3) -0.13031(12) 0.0536(8) Uani 1 1 d . . .
H14A H 0.2775 0.3826 -0.1694 0.064 Uiso 1 1 calc R . .
H14B H 0.3280 0.4221 -0.1132 0.064 Uiso 1 1 calc R . .
C15 C 0.35668(18) 0.2671(2) -0.12938(10) 0.0401(6) Uani 1 1 d . . .
C16 C 0.4391(2) 0.2592(2) -0.09462(13) 0.0521(7) Uani 1 1 d . . .
H16 H 0.4581 0.3157 -0.0720 0.062 Uiso 1 1 calc R . .
C17 C 0.4929(2) 0.1668(3) -0.09374(15) 0.0579(8) Uani 1 1 d . . .
H17 H 0.5478 0.1630 -0.0696 0.069 Uiso 1 1 calc R . .
C18 C 0.3927(3) 0.0918(3) -0.15892(12) 0.0569(8) Uani 1 1 d . . .
H18 H 0.3757 0.0344 -0.1816 0.068 Uiso 1 1 calc R . .
C19 C 0.3348(2) 0.1807(3) -0.16234(11) 0.0539(7) Uani 1 1 d . . .
H19 H 0.2806 0.1826 -0.1870 0.065 Uiso 1 1 calc R . .
N1 N 0.38648(12) 0.07422(14) 0.22431(7) 0.0259(4) Uani 1 1 d . . .
N2 N 0.24282(14) 0.25271(15) 0.07534(7) 0.0299(4) Uani 1 1 d . . .
N3 N 0.47150(19) 0.0828(2) -0.12512(11) 0.0537(6) Uani 1 1 d . . .
O1 O 0.53115(15) -0.18433(18) 0.36460(10) 0.0646(6) Uani 1 1 d . . .
O1S O 0.39850(15) 0.07813(16) 0.09686(8) 0.0495(5) Uani 1 1 d . . .
O2 O 0.64548(13) -0.16825(13) 0.29804(7) 0.0410(4) Uani 1 1 d . . .
O1W O 0.4856(3) 0.5152(3) -0.05904(16) 0.1339(13) Uani 1 1 d G . .
O3 O 0.66267(12) 0.05059(13) 0.35041(7) 0.0378(4) Uani 1 1 d . . .
O4 O 0.66136(12) 0.16904(13) 0.28233(8) 0.0417(4) Uani 1 1 d . . .
Cd1 Cd 0.301696(10) 0.182446(11) 0.159288(6) 0.02208(5) Uani 1 1 d . . .
H1S H 0.4373(18) 0.034(2) 0.1116(10) 0.033 Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.344(3) . ?
C1 C2 1.373(3) . ?
C1S O1S 1.406(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.393(3) . ?
C3 C7 1.515(3) . ?
C4 C5 1.382(3) . ?
C4 C6 1.509(3) . ?
C5 N1 1.338(3) . ?
C6 O3 1.244(3) . ?
C6 O4 1.252(3) . ?
C6 Cd1 2.752(2) 6_656 ?
C7 O1 1.228(3) . ?
C7 O2 1.255(3) . ?
C8 N2 1.340(3) . ?
C8 C9 1.375(3) . ?
C9 C10 1.383(4) . ?
C10 C11 1.379(4) . ?
C10 C13 1.512(3) . ?
C11 C12 1.374(3) . ?
C12 N2 1.334(3) . ?
C13 C14 1.537(4) . ?
C14 C15 1.503(4) . ?
C15 C19 1.375(4) . ?
C15 C16 1.377(4) . ?
C16 C17 1.376(4) . ?
C17 N3 1.328(4) . ?
C18 N3 1.327(4) . ?
C18 C19 1.371(4) . ?
N1 Cd1 2.3491(17) . ?
N2 Cd1 2.3071(18) . ?
O1S Cd1 2.3648(17) . ?
O2 Cd1 2.2577(16) 4_645 ?
O3 Cd1 2.5132(17) 6_656 ?
O4 Cd1 2.3346(16) 6_656 ?
Cd1 O2 2.2577(16) 4_655 ?
Cd1 O4 2.3346(16) 6_556 ?
Cd1 O3 2.5132(17) 6_556 ?
Cd1 C6 2.752(2) 6_556 ?

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 C1 C2 122.57(19) . . ?
C1 C2 C3 120.1(2) . . ?
C4 C3 C2 117.53(19) . . ?
C4 C3 C7 125.03(18) . . ?
C2 C3 C7 117.23(19) . . ?
C5 C4 C3 118.45(18) . . ?
C5 C4 C6 118.43(18) . . ?
C3 C4 C6 123.11(18) . . ?
N1 C5 C4 124.11(19) . . ?
O3 C6 O4 123.4(2) . . ?
O3 C6 C4 119.36(19) . . ?
O4 C6 C4 117.28(19) . . ?
O3 C6 Cd1 65.80(11) . 6_656 ?
O4 C6 Cd1 57.60(11) . 6_656 ?
C4 C6 Cd1 173.94(15) . 6_656 ?
O1 C7 O2 124.8(2) . . ?
O1 C7 C3 118.8(2) . . ?
O2 C7 C3 116.1(2) . . ?
N2 C8 C9 123.3(2) . . ?
C8 C9 C10 119.7(2) . . ?
C11 C10 C9 116.5(2) . . ?
C11 C10 C13 122.2(2) . . ?
C9 C10 C13 121.2(2) . . ?
C12 C11 C10 120.9(2) . . ?
N2 C12 C11 122.4(2) . . ?
C10 C13 C14 113.0(2) . . ?
C15 C14 C13 111.9(2) . . ?
C19 C15 C16 116.6(3) . . ?
C19 C15 C14 121.4(3) . . ?
C16 C15 C14 122.0(3) . . ?
C17 C16 C15 119.4(3) . . ?
N3 C17 C16 124.2(3) . . ?
N3 C18 C19 123.7(3) . . ?
C18 C19 C15 120.2(3) . . ?
C5 N1 C1 117.22(18) . . ?
C5 N1 Cd1 120.80(14) . . ?
C1 N1 Cd1 121.57(13) . . ?
C12 N2 C8 117.1(2) . . ?
C12 N2 Cd1 123.22(15) . . ?
C8 N2 Cd1 118.34(15) . . ?
C18 N3 C17 115.9(3) . . ?
C1S O1S Cd1 125.47(17) . . ?
C7 O2 Cd1 106.78(15) . 4_645 ?
C6 O3 Cd1 87.37(13) . 6_656 ?
C6 O4 Cd1 95.47(13) . 6_656 ?
O2 Cd1 N2 99.45(6) 4_655 . ?
O2 Cd1 O4 92.94(6) 4_655 6_556 ?
N2 Cd1 O4 104.92(7) . 6_556 ?
O2 Cd1 N1 92.80(6) 4_655 . ?
N2 Cd1 N1 161.69(6) . . ?
O4 Cd1 N1 87.87(6) 6_556 . ?
O2 Cd1 O1S 125.05(7) 4_655 . ?
N2 Cd1 O1S 82.59(7) . . ?
O4 Cd1 O1S 140.04(6) 6_556 . ?
N1 Cd1 O1S 79.23(6) . . ?
O2 Cd1 O3 146.19(6) 4_655 6_556 ?
N2 Cd1 O3 85.76(6) . 6_556 ?
O4 Cd1 O3 53.75(5) 6_556 6_556 ?
N1 Cd1 O3 91.62(6) . 6_556 ?
O1S Cd1 O3 88.69(6) . 6_556 ?
O2 Cd1 C6 119.76(6) 4_655 6_556 ?
N2 Cd1 C6 96.44(6) . 6_556 ?
O4 Cd1 C6 26.93(6) 6_556 6_556 ?
N1 Cd1 C6 89.13(6) . 6_556 ?
O1S Cd1 C6 114.42(7) . 6_556 ?
O3 Cd1 C6 26.83(6) 6_556 6_556 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_DG2
_database_code_depnum_ccdc_archive 'CCDC 1420476'
_audit_update_record             
;
2015-11-01 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H10 Cd N2 O6'
_chemical_formula_weight         402.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   22.4577(11)
_cell_length_b                   11.3406(5)
_cell_length_c                   12.0773(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.556(3)
_cell_angle_gamma                90
_cell_volume                     2819.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8573
_exptl_absorpt_correction_T_max  0.9731
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_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            23677
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         27.51
_reflns_number_total             3250
_reflns_number_gt                2999
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'

_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 > 2σ(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     
'w=1/[σ²(Fo²)+(0.0284P)²+7.3206P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3250
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0627
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
C1 C 0.21308(11) 0.2170(2) 0.65389(19) 0.0196(4) Uani 1 1 d . . . . .
C2 C 0.20904(11) 0.18281(19) 0.77136(19) 0.0183(4) Uani 1 1 d . . . . .
C3 C 0.24512(12) 0.0870(2) 0.8357(2) 0.0215(5) Uani 1 1 d . . . . .
H3 H 0.2704 0.0458 0.8037 0.026 Uiso 1 1 calc R U . . .
C4 C 0.20668(12) 0.1094(2) 0.9846(2) 0.0241(5) Uani 1 1 d . . . . .
H4 H 0.2053 0.0840 1.0567 0.029 Uiso 1 1 calc R U . . .
C5 C 0.16908(12) 0.2049(2) 0.9261(2) 0.0233(5) Uani 1 1 d . . . . .
H5 H 0.1429 0.2424 0.9584 0.028 Uiso 1 1 calc R U . . .
C6 C 0.17079(11) 0.24443(19) 0.81833(19) 0.0183(4) Uani 1 1 d . . . . .
C7 C 0.13040(12) 0.3511(2) 0.75689(19) 0.0213(5) Uani 1 1 d . . . . .
C8 C 0.38154(17) 0.3408(3) 0.6802(3) 0.0470(8) Uani 1 1 d . . . . .
H8 H 0.3581 0.3664 0.6015 0.056 Uiso 1 1 calc R U . . .
C9 C 0.4176(3) 0.4217(3) 0.7648(3) 0.0873(19) Uani 1 1 d . . . . .
H9 H 0.4178 0.5005 0.7436 0.105 Uiso 1 1 calc R U . . .
C10 C 0.4536(3) 0.3851(4) 0.8821(3) 0.099(2) Uani 1 1 d . . . . .
C11 C 0.44921(19) 0.2688(3) 0.9088(3) 0.0556(10) Uani 1 1 d . . . . .
H11 H 0.4714 0.2412 0.9871 0.067 Uiso 1 1 calc R U . . .
C12 C 0.41191(15) 0.1937(2) 0.8194(2) 0.0371(6) Uani 1 1 d . . . . .
H12 H 0.4097 0.1151 0.8391 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5158(3) 0.4560(6) 0.9723(6) 0.048(2) Uiso 0.580(15) 1 d . . P A 1
C13A C 0.4637(4) 0.4899(8) 0.9810(7) 0.040(3) Uiso 0.420(15) 1 d . . P A 2
N1 N 0.24524(10) 0.05153(18) 0.94136(17) 0.0226(4) Uani 1 1 d . . . . .
N2 N 0.37852(10) 0.22740(18) 0.70542(18) 0.0267(4) Uani 1 1 d . . . . .
O1 O 0.22977(9) 0.13915(17) 0.59937(15) 0.0296(4) Uani 1 1 d . . . . .
O2 O 0.19818(11) 0.32015(17) 0.61969(17) 0.0370(5) Uani 1 1 d . . . . .
O1W O 0.40672(11) 0.0295(2) 0.5207(2) 0.0421(5) Uani 1 1 d . . . . .
O3 O 0.15313(10) 0.44999(16) 0.79510(16) 0.0347(4) Uani 1 1 d . . . . .
O2W O 0.5000 -0.0123(3) 0.7500 0.0406(7) Uani 1 2 d S T P . .
O4 O 0.07585(9) 0.33164(18) 0.67447(18) 0.0377(5) Uani 1 1 d . . . . .
O3W O 0.0000 0.1710(4) 0.7500 0.0738(12) Uani 1 2 d S T P . .
Cd1 Cd 0.31681(2) 0.09418(2) 0.55701(2) 0.01922(7) Uani 1 1 d . . . . .
H1WA H 0.417(2) 0.078(3) 0.477(4) 0.058(12) Uiso 1 1 d . . . . .
H1WB H 0.4396(19) 0.023(4) 0.584(4) 0.056(11) Uiso 1 1 d . . . . .
H2WA H 0.481(2) -0.064(3) 0.778(4) 0.058(12) 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
C1 O2 1.241(3) . ?
C1 O1 1.245(3) . ?
C1 C2 1.508(3) . ?
C2 C3 1.392(3) . ?
C2 C6 1.392(3) . ?
C3 N1 1.336(3) . ?
C4 N1 1.347(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.391(3) . ?
C6 C7 1.516(3) . ?
C7 O3 1.242(3) . ?
C7 O4 1.251(3) . ?
C8 N2 1.330(4) . ?
C8 C9 1.371(4) . ?
C9 C10 1.385(5) . ?
C10 C11 1.371(5) . ?
C10 C13 1.602(9) . ?
C10 C13A 1.635(10) . ?
C11 C12 1.367(4) . ?
C12 N2 1.333(3) . ?
C13 C13 1.526(13) 5_667 ?
C13A C13A 1.526(16) 5_667 ?
N1 Cd1 2.3389(19) 6_556 ?
N2 Cd1 2.3303(19) . ?
O1 Cd1 2.2677(18) . ?
O2 Cd1 2.2444(17) 7_556 ?
O1W Cd1 2.349(2) . ?
O3 Cd1 2.3143(18) 4_556 ?
Cd1 O2 2.2444(17) 7_556 ?
Cd1 O3 2.3143(18) 4_546 ?
Cd1 N1 2.3389(19) 6 ?

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
O2 C1 O1 126.2(2) . . ?
O2 C1 C2 116.5(2) . . ?
O1 C1 C2 117.4(2) . . ?
C3 C2 C6 118.7(2) . . ?
C3 C2 C1 119.1(2) . . ?
C6 C2 C1 122.23(19) . . ?
N1 C3 C2 123.2(2) . . ?
N1 C4 C5 122.7(2) . . ?
C4 C5 C6 119.4(2) . . ?
C5 C6 C2 118.1(2) . . ?
C5 C6 C7 118.7(2) . . ?
C2 C6 C7 123.17(19) . . ?
O3 C7 O4 125.6(2) . . ?
O3 C7 C6 117.5(2) . . ?
O4 C7 C6 116.9(2) . . ?
N2 C8 C9 123.0(3) . . ?
C8 C9 C10 119.5(3) . . ?
C11 C10 C9 117.5(3) . . ?
C11 C10 C13 116.6(4) . . ?
C9 C10 C13 122.7(4) . . ?
C11 C10 C13A 122.0(4) . . ?
C9 C10 C13A 112.6(5) . . ?
C12 C11 C10 119.5(3) . . ?
N2 C12 C11 123.4(3) . . ?
C13 C13 C10 101.2(6) 5_667 . ?
C13A C13A C10 98.5(7) 5_667 . ?
C3 N1 C4 117.8(2) . . ?
C3 N1 Cd1 121.45(16) . 6_556 ?
C4 N1 Cd1 120.50(15) . 6_556 ?
C8 N2 C12 117.0(2) . . ?
C8 N2 Cd1 121.32(17) . . ?
C12 N2 Cd1 121.65(17) . . ?
C1 O1 Cd1 138.38(17) . . ?
C1 O2 Cd1 129.97(16) . 7_556 ?
C7 O3 Cd1 150.97(17) . 4_556 ?
O2 Cd1 O1 107.57(7) 7_556 . ?
O2 Cd1 O3 157.87(7) 7_556 4_546 ?
O1 Cd1 O3 89.80(7) . 4_546 ?
O2 Cd1 N2 105.53(8) 7_556 . ?
O1 Cd1 N2 88.96(7) . . ?
O3 Cd1 N2 87.94(7) 4_546 . ?
O2 Cd1 N1 86.09(7) 7_556 6 ?
O1 Cd1 N1 81.09(7) . 6 ?
O3 Cd1 N1 83.14(7) 4_546 6 ?
N2 Cd1 N1 166.63(7) . 6 ?
O2 Cd1 O1W 76.77(8) 7_556 . ?
O1 Cd1 O1W 174.49(8) . . ?
O3 Cd1 O1W 85.19(8) 4_546 . ?
N2 Cd1 O1W 93.14(8) . . ?
N1 Cd1 O1W 96.00(8) 6 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.091
