# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_a
_database_code_depnum_ccdc_archive 'CCDC 1402379'
_audit_update_record             
;
2015-05-22 deposited with the CCDC.
2015-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        'compoud 1'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 Cd N2 O8, 1.5(H2 O), 0.5(C3 H7 N O)'
_chemical_formula_sum            'C27.5 H26.9 Cd N2.5 O10'
_chemical_formula_weight         600.84

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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   17.9949(7)
_cell_length_b                   17.9949(7)
_cell_length_c                   64.9775(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     18221.8(14)
_cell_formula_units_Z            18
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    3902
_cell_measurement_theta_min      2.263
_cell_measurement_theta_max      17.542

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_F_000             5436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.572
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2246
_exptl_absorpt_correction_T_max  0.2806
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42303
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -77
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_theta_min         1.449
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3677
_reflns_number_gt                1792
_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.141 -0.028 0.000 7779.0 2444.7
_platon_squeeze_details          
;
;
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.1190P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3677
_refine_ls_number_parameters     236
_refine_ls_number_restraints     367
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.2203
_refine_ls_wR_factor_gt          0.1909
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.039
_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 -0.0173(5) 0.8329(4) 0.41683(11) 0.0944(18) Uani 1 1 d . . . . .
C2 C -0.0076(4) 0.9185(4) 0.41699(9) 0.0820(16) Uani 1 1 d . . . . .
C3 C -0.0801(4) 0.9278(4) 0.41737(8) 0.0829(17) Uani 1 1 d . . . . .
H3 H -0.1341 0.8789 0.4179 0.099 Uiso 1 1 calc R U . . .
C4 C -0.0197(13) 0.652(2) 0.3724(2) 0.152(2) Uani 0.403(12) 1 d D U P A 1
C5 C 0.0295(8) 0.6420(11) 0.35505(17) 0.160(4) Uani 0.403(12) 1 d DG U P A 1
C6 C 0.1162(8) 0.6691(12) 0.35724(18) 0.160(5) Uani 0.403(12) 1 d DG U P A 1
H6 H 0.1437 0.6920 0.3697 0.192 Uiso 0.403(12) 1 calc R U P A 1
C7 C 0.1619(8) 0.6621(13) 0.3408(2) 0.164(5) Uani 0.403(12) 1 d DG U P A 1
H7 H 0.2199 0.6803 0.3423 0.196 Uiso 0.403(12) 1 calc R U P A 1
N1 N 0.1208(11) 0.6280(11) 0.3222(2) 0.165(5) Uani 0.403(12) 1 d DG U P A 1
C8 C 0.0340(11) 0.6009(13) 0.32002(17) 0.165(5) Uani 0.403(12) 1 d DG U P A 1
H8 H 0.0066 0.5781 0.3076 0.198 Uiso 0.403(12) 1 calc R U P A 1
C9 C -0.0116(9) 0.6079(14) 0.33644(19) 0.169(5) Uani 0.403(12) 1 d DG U P A 1
H9 H -0.0696 0.5898 0.3350 0.203 Uiso 0.403(12) 1 calc R U P A 1
C10 C 0.1520(9) 0.6073(17) 0.3032(3) 0.162(6) Uani 0.403(12) 1 d D U P A 1
H10A H 0.1409 0.6345 0.2917 0.194 Uiso 0.403(12) 1 d R U P A 1
H10B H 0.1209 0.5659 0.2938 0.194 Uiso 0.403(12) 1 d R U P A 1
C4' C 0.0112(12) 0.6560(17) 0.37777(14) 0.150(2) Uani 0.597(12) 1 d D U P A 2
C5' C 0.0455(7) 0.6454(8) 0.35750(12) 0.158(3) Uani 0.597(12) 1 d DG U P A 2
C6' C 0.1080(7) 0.6216(9) 0.35721(15) 0.162(4) Uani 0.597(12) 1 d DG U P A 2
H6' H 0.1261 0.6089 0.3695 0.194 Uiso 0.597(12) 1 calc R U P A 2
C7' C 0.1434(7) 0.6166(9) 0.33862(19) 0.166(4) Uani 0.597(12) 1 d DG U P A 2
H7' H 0.1853 0.6007 0.3384 0.199 Uiso 0.597(12) 1 calc R U P A 2
N1' N 0.1164(8) 0.6354(8) 0.32031(14) 0.173(4) Uani 0.597(12) 1 d DG U P A 2
C8' C 0.0538(8) 0.6593(10) 0.32060(12) 0.172(4) Uani 0.597(12) 1 d DG U P A 2
H8' H 0.0357 0.6719 0.3084 0.207 Uiso 0.597(12) 1 calc R U P A 2
C9' C 0.0184(8) 0.6642(10) 0.33920(15) 0.165(4) Uani 0.597(12) 1 d DG U P A 2
H9' H -0.0234 0.6802 0.3394 0.198 Uiso 0.597(12) 1 calc R U P A 2
C10' C 0.1652(10) 0.6439(14) 0.3013(3) 0.179(5) Uani 0.597(12) 1 d D U P A 2
H10C H 0.1683 0.6670 0.2885 0.215 Uiso 0.597(12) 1 d R U P A 2
H10D H 0.1271 0.5971 0.2923 0.215 Uiso 0.597(12) 1 d R U P A 2
C11 C 0.2459(8) 0.6398(15) 0.30330(13) 0.161(4) Uani 1 1 d D . . . .
C12 C 0.3140(14) 0.7323(12) 0.30358(13) 0.157(4) Uani 1 1 d . . . . .
Cd1 Cd -0.04699(3) 0.6667 0.4167 0.1030(4) Uani 1 2 d S TU P . .
O1 O -0.0897(3) 0.7680(3) 0.41543(9) 0.1281(17) Uani 1 1 d . . . . .
O2 O 0.0482(3) 0.8258(3) 0.41726(9) 0.1249(16) Uani 1 1 d . . . . .
O3 O 0.0231(14) 0.6642(17) 0.3878(3) 0.148(2) Uani 0.403(12) 1 d D U P A 1
O4 O -0.0869(11) 0.6510(11) 0.3686(3) 0.156(3) Uani 0.403(12) 1 d D U P A 1
O3' O 0.0507(9) 0.6658(8) 0.39356(18) 0.145(2) Uani 0.597(12) 1 d D U P A 2
O4' O -0.0551(8) 0.6589(8) 0.3789(2) 0.154(2) Uani 0.597(12) 1 d D U P A 2
C13 C 0.2885(9) 0.8033(8) 0.30461(16) 0.198(5) Uani 1 1 d . . . . .
H13A H 0.3377 0.8580 0.3015 0.296 Uiso 1 1 calc R U . . .
H13B H 0.2682 0.8047 0.3182 0.296 Uiso 1 1 calc R U . . .
H13C H 0.2440 0.7908 0.2948 0.296 Uiso 1 1 calc R U . . .


_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 O1 1.243(8) . ?
C1 O2 1.250(7) . ?
C1 C2 1.460(8) . ?
C2 C3 1.385(7) 2_675 ?
C2 C3 1.395(7) . ?
C3 C2 1.385(7) 3_465 ?
C4 O3 1.212(8) . ?
C4 O4 1.224(8) . ?
C4 C5 1.504(5) . ?
C5 C6 1.3900 . ?
C5 C9 1.3900 . ?
C6 C7 1.3900 . ?
C7 N1 1.3900 . ?
N1 C8 1.3900 . ?
N1 C10 1.477(8) . ?
C8 C9 1.3900 . ?
C10 C11 1.487(8) . ?
C4' O3' 1.210(7) . ?
C4' O4' 1.222(7) . ?
C4' C5' 1.506(5) . ?
C5' C6' 1.3900 . ?
C5' C9' 1.3900 . ?
C6' C7' 1.3900 . ?
C7' N1' 1.3900 . ?
N1' C8' 1.3900 . ?
N1' C10' 1.480(18) . ?
C8' C9' 1.3900 . ?
C10' C11 1.496(8) . ?
C11 C12 1.287(12) 2_665 ?
C11 C12 1.494(12) . ?
C12 C11 1.287(12) 3_565 ?
C12 C13 1.560(15) . ?
Cd1 O3 2.27(2) . ?
Cd1 O3 2.27(2) 11_565 ?
Cd1 O1 2.307(4) . ?
Cd1 O1 2.307(4) 11_565 ?
Cd1 O3' 2.317(13) . ?
Cd1 O3' 2.317(13) 11_565 ?
Cd1 O4' 2.457(15) . ?
Cd1 O4' 2.457(15) 11_565 ?
Cd1 O2 2.495(5) 11_565 ?
Cd1 O2 2.496(5) . ?

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 C1 O2 120.2(6) . . ?
O1 C1 C2 120.6(6) . . ?
O2 C1 C2 119.2(6) . . ?
C3 C2 C3 118.0(7) 2_675 . ?
C3 C2 C1 121.9(6) 2_675 . ?
C3 C2 C1 120.0(6) . . ?
C2 C3 C2 121.9(7) 3_465 . ?
O3 C4 O4 135.1(16) . . ?
O3 C4 C5 106.1(13) . . ?
O4 C4 C5 118.7(13) . . ?
C6 C5 C9 120.0 . . ?
C6 C5 C4 120.5(5) . . ?
C9 C5 C4 119.5(4) . . ?
C5 C6 C7 120.0 . . ?
N1 C7 C6 120.0 . . ?
C7 N1 C8 120.0 . . ?
C7 N1 C10 130.7(12) . . ?
C8 N1 C10 109.1(12) . . ?
N1 C8 C9 120.0 . . ?
C8 C9 C5 120.0 . . ?
N1 C10 C11 113.6(12) . . ?
O3' C4' O4' 117.2(11) . . ?
O3' C4' C5' 120.8(10) . . ?
O4' C4' C5' 122.0(9) . . ?
C6' C5' C9' 120.0 . . ?
C6' C5' C4' 119.8(4) . . ?
C9' C5' C4' 120.1(4) . . ?
C7' C6' C5' 120.0 . . ?
C6' C7' N1' 120.0 . . ?
C8' N1' C7' 120.0 . . ?
C8' N1' C10' 120.7(10) . . ?
C7' N1' C10' 118.5(10) . . ?
N1' C8' C9' 120.0 . . ?
C8' C9' C5' 120.0 . . ?
N1' C10' C11 117.6(14) . . ?
C12 C11 C10 115(2) 2_665 . ?
C12 C11 C12 119.4(15) 2_665 . ?
C10 C11 C12 125(2) . . ?
C12 C11 C10' 138(2) 2_665 . ?
C12 C11 C10' 102.9(19) . . ?
C11 C12 C11 120.6(15) 3_565 . ?
C11 C12 C13 119(2) 3_565 . ?
C11 C12 C13 119.9(18) . . ?
O3 Cd1 O3 111.3(10) . 11_565 ?
O3 Cd1 O1 113.2(7) . . ?
O3 Cd1 O1 115.4(6) 11_565 . ?
O3 Cd1 O1 115.4(6) . 11_565 ?
O3 Cd1 O1 113.2(7) 11_565 11_565 ?
O1 Cd1 O1 86.6(3) . 11_565 ?
O1 Cd1 O3' 122.4(4) . . ?
O1 Cd1 O3' 125.0(4) 11_565 . ?
O1 Cd1 O3' 125.0(4) . 11_565 ?
O1 Cd1 O3' 122.4(4) 11_565 11_565 ?
O3' Cd1 O3' 80.8(6) . 11_565 ?
O1 Cd1 O4' 88.6(3) . . ?
O1 Cd1 O4' 88.8(3) 11_565 . ?
O3' Cd1 O4' 51.4(3) . . ?
O3' Cd1 O4' 132.1(5) 11_565 . ?
O1 Cd1 O4' 88.8(3) . 11_565 ?
O1 Cd1 O4' 88.6(3) 11_565 11_565 ?
O3' Cd1 O4' 132.1(5) . 11_565 ?
O3' Cd1 O4' 51.4(3) 11_565 11_565 ?
O4' Cd1 O4' 176.4(6) . 11_565 ?
O3 Cd1 O2 84.7(7) . 11_565 ?
O3 Cd1 O2 88.0(7) 11_565 11_565 ?
O1 Cd1 O2 139.62(18) . 11_565 ?
O1 Cd1 O2 53.31(15) 11_565 11_565 ?
O3' Cd1 O2 84.2(4) . 11_565 ?
O3' Cd1 O2 86.0(3) 11_565 11_565 ?
O4' Cd1 O2 86.5(3) . 11_565 ?
O4' Cd1 O2 93.9(3) 11_565 11_565 ?
O3 Cd1 O2 88.0(7) . . ?
O3 Cd1 O2 84.7(7) 11_565 . ?
O1 Cd1 O2 53.32(16) . . ?
O1 Cd1 O2 139.63(18) 11_565 . ?
O3' Cd1 O2 86.0(4) . . ?
O3' Cd1 O2 84.2(4) 11_565 . ?
O4' Cd1 O2 93.9(3) . . ?
O4' Cd1 O2 86.5(3) 11_565 . ?
O2 Cd1 O2 167.0(2) 11_565 . ?
C1 O1 Cd1 97.7(4) . . ?
C1 O2 Cd1 88.6(4) . . ?
C4 O3 Cd1 111.9(13) . . ?
C4' O3' Cd1 99.1(8) . . ?
C4' O4' Cd1 91.8(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -176.3(7) . . . 2_675 ?
O2 C1 C2 C3 0.7(11) . . . 2_675 ?
O1 C1 C2 C3 5.6(11) . . . . ?
O2 C1 C2 C3 -177.4(7) . . . . ?
C3 C2 C3 C2 3.6(13) 2_675 . . 3_465 ?
C1 C2 C3 C2 -178.3(4) . . . 3_465 ?
O3 C4 C5 C6 -17(3) . . . . ?
O4 C4 C5 C6 160(2) . . . . ?
O3 C4 C5 C9 164.9(19) . . . . ?
O4 C4 C5 C9 -18(3) . . . . ?
C9 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C7 -178(2) . . . . ?
C5 C6 C7 N1 0.0 . . . . ?
C6 C7 N1 C8 0.0 . . . . ?
C6 C7 N1 C10 -174(2) . . . . ?
C7 N1 C8 C9 0.0 . . . . ?
C10 N1 C8 C9 175.5(18) . . . . ?
N1 C8 C9 C5 0.0 . . . . ?
C6 C5 C9 C8 0.0 . . . . ?
C4 C5 C9 C8 178(2) . . . . ?
C7 N1 C10 C11 -10(3) . . . . ?
C8 N1 C10 C11 175.5(17) . . . . ?
O3' C4' C5' C6' 19(3) . . . . ?
O4' C4' C5' C6' -164.3(17) . . . . ?
O3' C4' C5' C9' -157.3(16) . . . . ?
O4' C4' C5' C9' 19(3) . . . . ?
C9' C5' C6' C7' 0.0 . . . . ?
C4' C5' C6' C7' -176.2(15) . . . . ?
C5' C6' C7' N1' 0.0 . . . . ?
C6' C7' N1' C8' 0.0 . . . . ?
C6' C7' N1' C10' 169.8(14) . . . . ?
C7' N1' C8' C9' 0.0 . . . . ?
C10' N1' C8' C9' -169.6(14) . . . . ?
N1' C8' C9' C5' 0.0 . . . . ?
C6' C5' C9' C8' 0.0 . . . . ?
C4' C5' C9' C8' 176.2(16) . . . . ?
C8' N1' C10' C11 164.0(14) . . . . ?
C7' N1' C10' C11 -6(2) . . . . ?
N1 C10 C11 C12 113.5(19) . . . 2_665 ?
N1 C10 C11 C12 -65(3) . . . . ?
N1 C10 C11 C10' -78(2) . . . . ?
N1' C10' C11 C12 87(2) . . . 2_665 ?
N1' C10' C11 C10 71(3) . . . . ?
N1' C10' C11 C12 -97.7(16) . . . . ?
C12 C11 C12 C11 3(2) 2_665 . . 3_565 ?
C10 C11 C12 C11 -179.0(9) . . . 3_565 ?
C10' C11 C12 C11 -173.7(10) . . . 3_565 ?
C12 C11 C12 C13 -176.2(7) 2_665 . . . ?
C10 C11 C12 C13 2.1(16) . . . . ?
C10' C11 C12 C13 7.4(13) . . . . ?
O2 C1 O1 Cd1 3.6(8) . . . . ?
O1 C1 O2 Cd1 -3.3(7) . . . . ?
O4 C4 O3 Cd1 10(5) . . . . ?
C5 C4 O3 Cd1 -173.5(17) . . . . ?
O4' C4' O3' Cd1 7(2) . . . . ?
C5' C4' O3' Cd1 -176.1(18) . . . . ?
O3' C4' O4' Cd1 -7(2) . . . . ?
C5' C4' O4' Cd1 177(2) . . . . ?

_refine_diff_density_max         0.358
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.060

_shelxl_version_number           2013-2


_chemical_properties_physical    Solvothermal
