# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_compound-2
_database_code_depnum_ccdc_archive 'CCDC 1445619'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H18 Cd N4 O5'
_chemical_formula_sum            'C14 H18 Cd N4 O5'
_chemical_formula_weight         434.73

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           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_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                   20.8809(10)
_cell_length_b                   10.6287(4)
_cell_length_c                   16.6021(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.300(5)
_cell_angle_gamma                90.00
_cell_volume                     3331.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2814
_cell_measurement_theta_min      3.4850
_cell_measurement_theta_max      28.5340

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744.0
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_min  0.89535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear

_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            6493
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2934
_reflns_number_gt                2489
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0277P)²+5.7961P] 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         2934
_refine_ls_number_parameters     221
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0675
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.007
_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 0.113524(11) 0.65031(2) 0.061109(14) 0.02741(10) Uani 1 1 d . . .
C1 C 0.0741(2) 0.6332(3) -0.1280(2) 0.0355(8) Uani 1 1 d . . .
C2 C 0.03476(19) 0.6311(3) -0.2281(2) 0.0351(8) Uani 1 1 d . . .
H2A H 0.0613 0.6298 -0.2611 0.042 Uiso 1 1 calc R . .
C3 C 0.0356(2) 0.6848(4) 0.1604(3) 0.0443(10) Uani 1 1 d . . .
C4 C -0.0114(2) 0.6889(4) 0.2081(3) 0.0455(10) Uani 1 1 d . . .
H4A H -0.0602 0.6916 0.1739 0.055 Uiso 1 1 calc R . .
C5 C 0.0885(2) 0.9494(4) 0.0539(2) 0.0449(10) Uani 1 1 d . . .
H5A H 0.0419 0.9320 0.0432 0.054 Uiso 1 1 calc R . .
C6 C 0.1163(2) 1.0651(4) 0.0614(3) 0.0516(11) Uani 1 1 d . . .
H6A H 0.0931 1.1412 0.0570 0.062 Uiso 1 1 calc R . .
C7 C 0.19682(19) 0.9261(4) 0.0785(2) 0.0362(8) Uani 1 1 d . . .
H7A H 0.2401 0.8900 0.0883 0.043 Uiso 1 1 calc R . .
C8 C 0.2368(3) 1.1479(4) 0.0873(3) 0.0684(14) Uani 1 1 d . . .
H8A H 0.2844 1.1143 0.1173 0.082 Uiso 1 1 calc R . .
H8B H 0.2319 1.2153 0.1236 0.082 Uiso 1 1 calc R . .
C9 C 0.2253(3) 1.1985(4) -0.0021(3) 0.0643(13) Uani 1 1 d . . .
H9A H 0.2307 1.1304 -0.0376 0.077 Uiso 1 1 calc R . .
H9B H 0.1771 1.2294 -0.0321 0.077 Uiso 1 1 calc R . .
C10 C 0.24395(17) 0.4806(4) 0.1929(2) 0.0382(9) Uani 1 1 d . . .
H10A H 0.2146 0.4412 0.2143 0.046 Uiso 1 1 calc R . .
C11 C 0.31178(17) 0.4482(4) 0.2141(2) 0.0370(9) Uani 1 1 d . . .
H11A H 0.3374 0.3832 0.2516 0.044 Uiso 1 1 calc R . .
C12 C 0.28152(17) 0.6072(3) 0.1230(2) 0.0326(8) Uani 1 1 d . . .
H12A H 0.2838 0.6719 0.0866 0.039 Uiso 1 1 calc R . .
C13 C 0.40346(16) 0.5278(4) 0.1644(2) 0.0366(8) Uani 1 1 d . . .
H13A H 0.4060 0.5985 0.1289 0.044 Uiso 1 1 calc R . .
H13B H 0.4068 0.4512 0.1346 0.044 Uiso 1 1 calc R . .
C14 C 0.46532(16) 0.5339(3) 0.2547(2) 0.0324(8) Uani 1 1 d . . .
H14A H 0.4641 0.4621 0.2901 0.039 Uiso 1 1 calc R . .
H14B H 0.4621 0.6097 0.2853 0.039 Uiso 1 1 calc R . .
O1 O 0.03807(14) 0.6349(3) -0.08421(16) 0.0558(8) Uani 1 1 d . . .
O1W O 0.08411(13) 0.4324(3) 0.06867(18) 0.0464(7) Uani 1 1 d D . .
H1WA H 0.0568 0.4080 0.0189 0.070 Uiso 1 1 calc RD . .
O2 O 0.13918(14) 0.6358(3) -0.09353(18) 0.0555(8) Uani 1 1 d . . .
O3 O 0.10033(17) 0.6703(3) 0.2012(2) 0.0605(8) Uani 1 1 d . . .
O4 O 0.00511(16) 0.6980(3) 0.07787(19) 0.0573(8) Uani 1 1 d . . .
N1 N 0.13904(15) 0.8612(3) 0.06433(18) 0.0338(7) Uani 1 1 d . . .
N2 N 0.18546(18) 1.0492(3) 0.0769(2) 0.0456(8) Uani 1 1 d . . .
N3 N 0.22498(13) 0.5803(3) 0.13532(18) 0.0324(7) Uani 1 1 d . . .
N4 N 0.33520(13) 0.5303(3) 0.16902(17) 0.0302(6) Uani 1 1 d . . .
H1WB H 0.066(3) 0.410(7) 0.1042(13) 0.21(4) Uiso 1 1 d 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 N3 2.244(3) . ?
Cd1 O1 2.254(2) . ?
Cd1 N1 2.300(3) . ?
Cd1 O1W 2.413(3) . ?
Cd1 O4 2.449(3) . ?
Cd1 O3 2.466(3) . ?
C1 O2 1.229(4) . ?
C1 O1 1.250(4) . ?
C1 C2 1.508(5) . ?
C2 C2 1.317(7) 2_554 ?
C2 H2A 0.9300 . ?
C3 O3 1.235(5) . ?
C3 O4 1.249(5) . ?
C3 C4 1.502(5) . ?
C4 C4 1.264(7) 2 ?
C4 H4A 0.9300 . ?
C5 C6 1.342(6) . ?
C5 N1 1.366(5) . ?
C5 H5A 0.9300 . ?
C6 N2 1.364(5) . ?
C6 H6A 0.9300 . ?
C7 N1 1.320(4) . ?
C7 N2 1.328(5) . ?
C7 H7A 0.9300 . ?
C8 N2 1.457(5) . ?
C8 C9 1.499(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C9 1.483(8) 7_575 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.350(5) . ?
C10 N3 1.368(4) . ?
C10 H10A 0.9300 . ?
C11 N4 1.370(4) . ?
C11 H11A 0.9300 . ?
C12 N3 1.313(4) . ?
C12 N4 1.332(4) . ?
C12 H12A 0.9300 . ?
C13 N4 1.460(4) . ?
C13 C14 1.505(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C14 1.522(6) 2_655 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
O1W H1WA 0.8200 . ?
O1W H1WB 0.853(10) . ?

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
N3 Cd1 O1 130.54(10) . . ?
N3 Cd1 N1 97.74(10) . . ?
O1 Cd1 N1 98.32(10) . . ?
N3 Cd1 O1W 83.14(10) . . ?
O1 Cd1 O1W 84.78(10) . . ?
N1 Cd1 O1W 174.91(10) . . ?
N3 Cd1 O4 142.97(10) . . ?
O1 Cd1 O4 83.07(10) . . ?
N1 Cd1 O4 90.67(10) . . ?
O1W Cd1 O4 85.68(10) . . ?
N3 Cd1 O3 91.05(10) . . ?
O1 Cd1 O3 135.01(10) . . ?
N1 Cd1 O3 90.70(10) . . ?
O1W Cd1 O3 84.27(10) . . ?
O4 Cd1 O3 52.67(10) . . ?
O2 C1 O1 123.4(3) . . ?
O2 C1 C2 119.1(3) . . ?
O1 C1 C2 117.5(3) . . ?
C2 C2 C1 124.1(4) 2_554 . ?
C2 C2 H2A 117.9 2_554 . ?
C1 C2 H2A 117.9 . . ?
O3 C3 O4 122.8(4) . . ?
O3 C3 C4 121.5(4) . . ?
O4 C3 C4 115.6(4) . . ?
C4 C4 C3 123.8(5) 2 . ?
C4 C4 H4A 118.1 2 . ?
C3 C4 H4A 118.1 . . ?
C6 C5 N1 109.7(3) . . ?
C6 C5 H5A 125.2 . . ?
N1 C5 H5A 125.2 . . ?
C5 C6 N2 106.5(4) . . ?
C5 C6 H6A 126.7 . . ?
N2 C6 H6A 126.7 . . ?
N1 C7 N2 111.6(3) . . ?
N1 C7 H7A 124.2 . . ?
N2 C7 H7A 124.2 . . ?
N2 C8 C9 110.0(4) . . ?
N2 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
N2 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C9 C9 C8 113.8(5) 7_575 . ?
C9 C9 H9A 108.8 7_575 . ?
C8 C9 H9A 108.8 . . ?
C9 C9 H9B 108.8 7_575 . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 N3 109.8(3) . . ?
C11 C10 H10A 125.1 . . ?
N3 C10 H10A 125.1 . . ?
C10 C11 N4 105.9(3) . . ?
C10 C11 H11A 127.0 . . ?
N4 C11 H11A 127.0 . . ?
N3 C12 N4 111.7(3) . . ?
N3 C12 H12A 124.2 . . ?
N4 C12 H12A 124.2 . . ?
N4 C13 C14 112.8(3) . . ?
N4 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N4 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C14 110.3(3) . 2_655 ?
C13 C14 H14A 109.6 . . ?
C14 C14 H14A 109.6 2_655 . ?
C13 C14 H14B 109.6 . . ?
C14 C14 H14B 109.6 2_655 . ?
H14A C14 H14B 108.1 . . ?
C1 O1 Cd1 107.7(2) . . ?
Cd1 O1W H1WA 109.5 . . ?
Cd1 O1W H1WB 120(5) . . ?
H1WA O1W H1WB 106.8 . . ?
C3 O3 Cd1 91.7(2) . . ?
C3 O4 Cd1 92.2(3) . . ?
C7 N1 C5 105.2(3) . . ?
C7 N1 Cd1 134.3(3) . . ?
C5 N1 Cd1 120.5(2) . . ?
C7 N2 C6 107.0(3) . . ?
C7 N2 C8 126.2(4) . . ?
C6 N2 C8 126.8(4) . . ?
C12 N3 C10 105.5(3) . . ?
C12 N3 Cd1 129.3(2) . . ?
C10 N3 Cd1 124.3(2) . . ?
C12 N4 C11 107.2(3) . . ?
C12 N4 C13 125.6(3) . . ?
C11 N4 C13 127.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_compound-3
_database_code_depnum_ccdc_archive 'CCDC 1445620'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H11 Cd N3 O6'
_chemical_formula_sum            'C7 H11 Cd N3 O6'
_chemical_formula_weight         345.60

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'
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'

_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                   7.5703(5)
_cell_length_b                   7.9467(5)
_cell_length_c                   10.1633(7)
_cell_angle_alpha                76.859(6)
_cell_angle_beta                 81.936(6)
_cell_angle_gamma                68.543(6)
_cell_volume                     553.04(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2185
_cell_measurement_theta_min      2.8001
_cell_measurement_theta_max      29.1093

_exptl_crystal_description       sheet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             340.0
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_T_min  0.69004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear

_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            3494
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1934
_reflns_number_gt                1788
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0278P)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         1934
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0561
_refine_ls_wR_factor_gt          0.0546
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.21693(3) 0.35589(3) 0.10290(2) 0.02193(10) Uani 1 1 d . . .
C1 C -0.1175(4) 0.2651(4) -0.0605(3) 0.0230(7) Uani 1 1 d . . .
C2 C -0.0763(4) 0.0622(4) -0.0473(4) 0.0279(7) Uani 1 1 d . . .
H2A H -0.0387 0.0310 -0.1364 0.033 Uiso 1 1 calc R . .
H2B H -0.1928 0.0371 -0.0159 0.033 Uiso 1 1 calc R . .
C3 C 0.1273(5) 0.2713(6) 0.4268(4) 0.0449(10) Uani 1 1 d . . .
H3A H 0.2456 0.2709 0.4426 0.054 Uiso 1 1 calc R . .
C4 C -0.0046(5) 0.2433(6) 0.5233(4) 0.0477(10) Uani 1 1 d . . .
H4A H 0.0048 0.2202 0.6164 0.057 Uiso 1 1 calc R . .
C5 C -0.1088(5) 0.2897(5) 0.3249(4) 0.0333(8) Uani 1 1 d . . .
H5A H -0.1875 0.3039 0.2577 0.040 Uiso 1 1 calc R . .
C6 C -0.3375(5) 0.2423(5) 0.5221(4) 0.0409(9) Uani 1 1 d . . .
H6A H -0.3134 0.1470 0.6030 0.049 Uiso 1 1 calc R . .
H6B H -0.3979 0.2063 0.4605 0.049 Uiso 1 1 calc R . .
C7 C -0.4713(5) 0.4212(5) 0.5598(4) 0.0406(9) Uani 1 1 d . . .
H7A H -0.4109 0.4558 0.6223 0.049 Uiso 1 1 calc R . .
H7B H -0.5850 0.4017 0.6066 0.049 Uiso 1 1 calc R . .
O1 O -0.0101(3) 0.3228(3) -0.0138(3) 0.0326(6) Uani 1 1 d . . .
O1W O 0.3849(3) 0.3514(3) -0.0994(2) 0.0344(6) Uani 1 1 d . . .
H1WA H 0.4913 0.3608 -0.0923 0.052 Uiso 1 1 d R . .
H1WB H 0.4032 0.2411 -0.1049 0.052 Uiso 1 1 d R . .
O2 O -0.2597(3) 0.3758(3) -0.1222(3) 0.0336(6) Uani 1 1 d . . .
O3 O 0.4216(4) 0.0252(3) 0.1579(3) 0.0421(6) Uani 1 1 d . . .
O4 O 0.5262(3) 0.2152(3) 0.2120(3) 0.0464(7) Uani 1 1 d . . .
O5 O 0.6821(4) -0.0784(4) 0.2559(4) 0.0767(10) Uani 1 1 d . . .
N1 N 0.0621(4) 0.3008(4) 0.3017(3) 0.0303(6) Uani 1 1 d . . .
N2 N -0.1551(4) 0.2555(4) 0.4577(3) 0.0311(6) Uani 1 1 d . . .
N3 N 0.5467(4) 0.0528(4) 0.2099(3) 0.0340(7) 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 N1 2.227(3) . ?
Cd1 O1W 2.261(2) . ?
Cd1 O2 2.324(2) 2_565 ?
Cd1 O1 2.340(2) . ?
Cd1 O4 2.492(3) . ?
Cd1 O1 2.492(2) 2_565 ?
Cd1 O3 2.493(3) . ?
Cd1 C1 2.769(3) 2_565 ?
Cd1 Cd1 3.8280(5) 2_565 ?
C1 O2 1.253(4) . ?
C1 O1 1.255(4) . ?
C1 C2 1.503(4) . ?
C1 Cd1 2.769(3) 2_565 ?
C2 C2 1.510(6) 2 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.340(5) . ?
C3 N1 1.368(5) . ?
C3 H3A 0.9300 . ?
C4 N2 1.362(5) . ?
C4 H4A 0.9300 . ?
C5 N1 1.314(4) . ?
C5 N2 1.337(4) . ?
C5 H5A 0.9300 . ?
C6 N2 1.472(4) . ?
C6 C7 1.510(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.514(7) 2_466 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
O1 Cd1 2.492(2) 2_565 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2 Cd1 2.324(2) 2_565 ?
O3 N3 1.253(4) . ?
O4 N3 1.247(4) . ?
O5 N3 1.219(4) . ?

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 O1W 168.38(9) . . ?
N1 Cd1 O2 99.62(9) . 2_565 ?
O1W Cd1 O2 91.48(8) . 2_565 ?
N1 Cd1 O1 91.92(10) . . ?
O1W Cd1 O1 83.71(8) . . ?
O2 Cd1 O1 128.82(8) 2_565 . ?
N1 Cd1 O4 90.54(10) . . ?
O1W Cd1 O4 87.73(9) . . ?
O2 Cd1 O4 81.18(8) 2_565 . ?
O1 Cd1 O4 148.83(8) . . ?
N1 Cd1 O1 100.26(9) . 2_565 ?
O1W Cd1 O1 89.07(9) . 2_565 ?
O2 Cd1 O1 53.67(7) 2_565 2_565 ?
O1 Cd1 O1 75.28(8) . 2_565 ?
O4 Cd1 O1 134.62(7) . 2_565 ?
N1 Cd1 O3 85.57(10) . . ?
O1W Cd1 O3 84.42(9) . . ?
O2 Cd1 O3 131.94(8) 2_565 . ?
O1 Cd1 O3 98.37(8) . . ?
O4 Cd1 O3 50.88(8) . . ?
O1 Cd1 O3 171.40(8) 2_565 . ?
N1 Cd1 C1 101.17(9) . 2_565 ?
O1W Cd1 C1 90.29(8) . 2_565 ?
O2 Cd1 C1 26.71(8) 2_565 2_565 ?
O1 Cd1 C1 102.18(9) . 2_565 ?
O4 Cd1 C1 107.79(8) . 2_565 ?
O1 Cd1 C1 26.96(8) 2_565 2_565 ?
O3 Cd1 C1 158.09(9) . 2_565 ?
N1 Cd1 Cd1 97.84(7) . 2_565 ?
O1W Cd1 Cd1 85.55(6) . 2_565 ?
O2 Cd1 Cd1 89.86(6) 2_565 2_565 ?
O1 Cd1 Cd1 39.03(5) . 2_565 ?
O4 Cd1 Cd1 168.66(6) . 2_565 ?
O1 Cd1 Cd1 36.25(5) 2_565 2_565 ?
O3 Cd1 Cd1 137.12(6) . 2_565 ?
C1 Cd1 Cd1 63.17(6) 2_565 2_565 ?
O2 C1 O1 120.6(3) . . ?
O2 C1 C2 118.4(3) . . ?
O1 C1 C2 121.0(3) . . ?
O2 C1 Cd1 56.45(14) . 2_565 ?
O1 C1 Cd1 64.15(16) . 2_565 ?
C2 C1 Cd1 174.7(2) . 2_565 ?
C1 C2 C2 115.4(3) . 2 ?
C1 C2 H2A 108.4 . . ?
C2 C2 H2A 108.4 2 . ?
C1 C2 H2B 108.4 . . ?
C2 C2 H2B 108.4 2 . ?
H2A C2 H2B 107.5 . . ?
C4 C3 N1 109.9(3) . . ?
C4 C3 H3A 125.1 . . ?
N1 C3 H3A 125.1 . . ?
C3 C4 N2 106.3(3) . . ?
C3 C4 H4A 126.8 . . ?
N2 C4 H4A 126.8 . . ?
N1 C5 N2 111.3(3) . . ?
N1 C5 H5A 124.4 . . ?
N2 C5 H5A 124.4 . . ?
N2 C6 C7 112.7(3) . . ?
N2 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 C7 114.0(4) . 2_466 ?
C6 C7 H7A 108.8 . . ?
C7 C7 H7A 108.8 2_466 . ?
C6 C7 H7B 108.8 . . ?
C7 C7 H7B 108.8 2_466 . ?
H7A C7 H7B 107.6 . . ?
C1 O1 Cd1 165.9(2) . . ?
C1 O1 Cd1 88.89(19) . 2_565 ?
Cd1 O1 Cd1 104.72(8) . 2_565 ?
Cd1 O1W H1WA 109.5 . . ?
Cd1 O1W H1WB 98.1 . . ?
H1WA O1W H1WB 108.8 . . ?
C1 O2 Cd1 96.85(17) . 2_565 ?
N3 O3 Cd1 95.53(18) . . ?
N3 O4 Cd1 95.74(18) . . ?
C5 N1 C3 105.4(3) . . ?
C5 N1 Cd1 128.2(2) . . ?
C3 N1 Cd1 126.5(2) . . ?
C5 N2 C4 107.2(3) . . ?
C5 N2 C6 126.8(3) . . ?
C4 N2 C6 126.0(3) . . ?
O5 N3 O4 123.0(3) . . ?
O5 N3 O3 119.2(3) . . ?
O4 N3 O3 117.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.104
####################################################################### 
# 
# 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_compound-4
_database_code_depnum_ccdc_archive 'CCDC 1445621'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H13 Cd N2 O4'
_chemical_formula_sum            'C10 H13 Cd N2 O4'
_chemical_formula_weight         337.63

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/c '
_symmetry_space_group_name_Hall  '-P 2yc '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   9.3607(4)
_cell_length_b                   8.3293(4)
_cell_length_c                   15.9905(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.611(4)
_cell_angle_gamma                90.00
_cell_volume                     1142.38(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1445
_cell_measurement_theta_min      2.3698
_cell_measurement_theta_max      29.0700

_exptl_crystal_description       sheet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668.0
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_T_min  0.42572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear

_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  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            4271
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         24.98
_reflns_number_total             2014
_reflns_number_gt                1457
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0438P)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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0167(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2014
_refine_ls_number_parameters     157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.5000 0.99612(4) 0.2500 0.02431(19) Uani 1 2 d S . .
Cd2 Cd 0.5000 1.0000 0.5000 0.02099(19) Uani 1 2 d S . .
C1 C 0.3316(4) 0.7818(4) 0.3078(2) 0.0251(8) Uani 1 1 d . . .
C2 C 0.2343(4) 0.6699(4) 0.3373(3) 0.0355(10) Uani 1 1 d . . .
H2A H 0.1256 0.7011 0.3078 0.043 Uiso 1 1 calc R . .
H2B H 0.2656 0.6792 0.4028 0.043 Uiso 1 1 calc R . .
C3 C 0.2515(5) 0.4955(4) 0.3135(3) 0.0353(11) Uani 1 1 d . . .
H3A H 0.1743 0.4305 0.3240 0.042 Uiso 1 1 calc R . .
H3B H 0.2312 0.4884 0.2492 0.042 Uiso 1 1 calc R . .
C4 C 0.4117(5) 0.4291(5) 0.3690(2) 0.0435(11) Uani 1 1 d . . .
H4A H 0.4881 0.5003 0.3620 0.052 Uiso 1 1 calc R . .
H4B H 0.4280 0.4310 0.4328 0.052 Uiso 1 1 calc R . .
C5 C 0.4425(4) 0.2615(5) 0.3454(3) 0.0278(9) Uani 1 1 d . . .
C6 C 0.1292(4) 1.0812(5) 0.3707(2) 0.0305(9) Uani 1 1 d . . .
H6A H 0.1325 1.0388 0.3177 0.037 Uiso 1 1 calc R . .
C7 C 0.0013(4) 1.1453(5) 0.3774(2) 0.0337(10) Uani 1 1 d . . .
H7A H -0.0976 1.1550 0.3309 0.040 Uiso 1 1 calc R . .
C8 C 0.1974(4) 1.1565(4) 0.5091(2) 0.0294(9) Uani 1 1 d . . .
H8A H 0.2566 1.1767 0.5706 0.035 Uiso 1 1 calc R . .
C9 C -0.0489(4) 1.2730(5) 0.5068(3) 0.0377(10) Uani 1 1 d . . .
H9A H 0.0004 1.2621 0.5727 0.045 Uiso 1 1 calc R . .
H9B H -0.1496 1.2203 0.4860 0.045 Uiso 1 1 calc R . .
C10 C -0.0733(4) 1.4511(5) 0.4823(3) 0.0404(10) Uani 1 1 d . . .
H10A H -0.1215 1.4612 0.4164 0.048 Uiso 1 1 calc R . .
H10B H -0.1451 1.4950 0.5063 0.048 Uiso 1 1 calc R . .
O1 O 0.4508(3) 0.8467(3) 0.36787(15) 0.0335(7) Uani 1 1 d . . .
O2 O 0.2940(3) 0.8090(3) 0.22509(16) 0.0412(7) Uani 1 1 d . . .
O3 O 0.5548(3) 0.1850(3) 0.40419(19) 0.0387(7) Uani 1 1 d . . .
O4 O 0.3587(3) 0.2057(3) 0.26841(16) 0.0343(7) Uani 1 1 d . . .
N1 N 0.2528(3) 1.0881(4) 0.45347(19) 0.0277(7) Uani 1 1 d . . .
N2 N 0.0469(3) 1.1931(4) 0.4666(2) 0.0291(8) 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 O4 2.279(2) 1_565 ?
Cd1 O4 2.279(2) 2_665 ?
Cd1 O2 2.386(3) . ?
Cd1 O2 2.386(3) 2_655 ?
Cd1 O1 2.451(2) . ?
Cd1 O1 2.451(2) 2_655 ?
Cd1 C1 2.774(3) . ?
Cd1 C1 2.774(3) 2_655 ?
Cd1 O3 2.794(3) 1_565 ?
Cd1 O3 2.794(3) 2_665 ?
Cd1 C5 2.856(4) 1_565 ?
Cd1 C5 2.856(4) 2_665 ?
Cd2 N1 2.251(3) . ?
Cd2 N1 2.251(3) 3_676 ?
Cd2 O1 2.351(2) 3_676 ?
Cd2 O1 2.351(2) . ?
Cd2 O3 2.369(3) 3_666 ?
Cd2 O3 2.369(3) 1_565 ?
C1 O2 1.246(4) . ?
C1 O1 1.265(4) . ?
C1 C2 1.505(5) . ?
C2 C3 1.526(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.508(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.504(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O4 1.255(4) . ?
C5 O3 1.266(5) . ?
C5 Cd1 2.856(4) 1_545 ?
C6 C7 1.354(5) . ?
C6 N1 1.366(4) . ?
C6 H6A 0.9300 . ?
C7 N2 1.374(4) . ?
C7 H7A 0.9300 . ?
C8 N1 1.325(4) . ?
C8 N2 1.331(4) . ?
C8 H8A 0.9300 . ?
C9 N2 1.457(4) . ?
C9 C10 1.528(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C10 1.498(8) 3_586 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
O3 Cd2 2.369(3) 1_545 ?
O3 Cd1 2.794(3) 1_545 ?
O4 Cd1 2.279(2) 1_545 ?

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
O4 Cd1 O4 80.06(13) 1_565 2_665 ?
O4 Cd1 O2 92.84(9) 1_565 . ?
O4 Cd1 O2 161.97(9) 2_665 . ?
O4 Cd1 O2 161.97(9) 1_565 2_655 ?
O4 Cd1 O2 92.84(9) 2_665 2_655 ?
O2 Cd1 O2 98.42(13) . 2_655 ?
O4 Cd1 O1 89.53(9) 1_565 . ?
O4 Cd1 O1 141.78(9) 2_665 . ?
O2 Cd1 O1 53.73(8) . . ?
O2 Cd1 O1 85.88(9) 2_655 . ?
O4 Cd1 O1 141.78(9) 1_565 2_655 ?
O4 Cd1 O1 89.53(9) 2_665 2_655 ?
O2 Cd1 O1 85.88(9) . 2_655 ?
O2 Cd1 O1 53.73(8) 2_655 2_655 ?
O1 Cd1 O1 118.98(13) . 2_655 ?
O4 Cd1 C1 90.73(9) 1_565 . ?
O4 Cd1 C1 166.55(9) 2_665 . ?
O2 Cd1 C1 26.61(9) . . ?
O2 Cd1 C1 93.06(9) 2_655 . ?
O1 Cd1 C1 27.14(9) . . ?
O1 Cd1 C1 103.69(10) 2_655 . ?
O4 Cd1 C1 166.55(9) 1_565 2_655 ?
O4 Cd1 C1 90.73(9) 2_665 2_655 ?
O2 Cd1 C1 93.06(9) . 2_655 ?
O2 Cd1 C1 26.61(9) 2_655 2_655 ?
O1 Cd1 C1 103.69(9) . 2_655 ?
O1 Cd1 C1 27.14(9) 2_655 2_655 ?
C1 Cd1 C1 99.91(14) . 2_655 ?
O4 Cd1 O3 50.63(8) 1_565 1_565 ?
O4 Cd1 O3 76.82(8) 2_665 1_565 ?
O2 Cd1 O3 111.45(8) . 1_565 ?
O2 Cd1 O3 111.73(8) 2_655 1_565 ?
O1 Cd1 O3 68.40(9) . 1_565 ?
O1 Cd1 O3 160.04(10) 2_655 1_565 ?
C1 Cd1 O3 89.77(9) . 1_565 ?
C1 Cd1 O3 136.77(9) 2_655 1_565 ?
O4 Cd1 O3 76.82(8) 1_565 2_665 ?
O4 Cd1 O3 50.63(8) 2_665 2_665 ?
O2 Cd1 O3 111.73(8) . 2_665 ?
O2 Cd1 O3 111.45(8) 2_655 2_665 ?
O1 Cd1 O3 160.04(10) . 2_665 ?
O1 Cd1 O3 68.40(9) 2_655 2_665 ?
C1 Cd1 O3 136.77(9) . 2_665 ?
C1 Cd1 O3 89.77(9) 2_655 2_665 ?
O3 Cd1 O3 111.45(11) 1_565 2_665 ?
O4 Cd1 C5 25.22(9) 1_565 1_565 ?
O4 Cd1 C5 73.72(9) 2_665 1_565 ?
O2 Cd1 C5 106.39(10) . 1_565 ?
O2 Cd1 C5 136.79(10) 2_655 1_565 ?
O1 Cd1 C5 81.30(9) . 1_565 ?
O1 Cd1 C5 159.56(10) 2_655 1_565 ?
C1 Cd1 C5 93.79(10) . 1_565 ?
C1 Cd1 C5 158.38(11) 2_655 1_565 ?
O3 Cd1 C5 25.86(9) 1_565 1_565 ?
O3 Cd1 C5 91.62(9) 2_665 1_565 ?
O4 Cd1 C5 73.72(9) 1_565 2_665 ?
O4 Cd1 C5 25.22(9) 2_665 2_665 ?
O2 Cd1 C5 136.79(10) . 2_665 ?
O2 Cd1 C5 106.39(10) 2_655 2_665 ?
O1 Cd1 C5 159.56(10) . 2_665 ?
O1 Cd1 C5 81.30(9) 2_655 2_665 ?
C1 Cd1 C5 158.38(11) . 2_665 ?
C1 Cd1 C5 93.79(10) 2_655 2_665 ?
O3 Cd1 C5 91.62(9) 1_565 2_665 ?
O3 Cd1 C5 25.86(9) 2_665 2_665 ?
C5 Cd1 C5 78.60(14) 1_565 2_665 ?
N1 Cd2 N1 180.000(1) . 3_676 ?
N1 Cd2 O1 85.73(10) . 3_676 ?
N1 Cd2 O1 94.27(10) 3_676 3_676 ?
N1 Cd2 O1 94.27(10) . . ?
N1 Cd2 O1 85.73(10) 3_676 . ?
O1 Cd2 O1 180.0 3_676 . ?
N1 Cd2 O3 88.03(10) . 3_666 ?
N1 Cd2 O3 91.97(10) 3_676 3_666 ?
O1 Cd2 O3 77.72(10) 3_676 3_666 ?
O1 Cd2 O3 102.28(10) . 3_666 ?
N1 Cd2 O3 91.97(10) . 1_565 ?
N1 Cd2 O3 88.03(10) 3_676 1_565 ?
O1 Cd2 O3 102.28(10) 3_676 1_565 ?
O1 Cd2 O3 77.72(10) . 1_565 ?
O3 Cd2 O3 180.000(1) 3_666 1_565 ?
O2 C1 O1 121.1(3) . . ?
O2 C1 C2 119.7(3) . . ?
O1 C1 C2 119.2(3) . . ?
O2 C1 Cd1 59.05(18) . . ?
O1 C1 Cd1 62.08(18) . . ?
C2 C1 Cd1 177.6(3) . . ?
C1 C2 C3 112.0(3) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 112.4(3) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C3 116.0(3) . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
O4 C5 O3 123.3(4) . . ?
O4 C5 C4 118.8(3) . . ?
O3 C5 C4 117.8(3) . . ?
O4 C5 Cd1 50.72(18) . 1_545 ?
O3 C5 Cd1 74.3(2) . 1_545 ?
C4 C5 Cd1 161.5(3) . 1_545 ?
C7 C6 N1 109.9(3) . . ?
C7 C6 H6A 125.1 . . ?
N1 C6 H6A 125.1 . . ?
C6 C7 N2 106.2(3) . . ?
C6 C7 H7A 126.9 . . ?
N2 C7 H7A 126.9 . . ?
N1 C8 N2 112.0(3) . . ?
N1 C8 H8A 124.0 . . ?
N2 C8 H8A 124.0 . . ?
N2 C9 C10 112.6(3) . . ?
N2 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C10 C10 C9 114.3(4) 3_586 . ?
C10 C10 H10A 108.7 3_586 . ?
C9 C10 H10A 108.7 . . ?
C10 C10 H10B 108.7 3_586 . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C1 O1 Cd2 135.2(2) . . ?
C1 O1 Cd1 90.79(19) . . ?
Cd2 O1 Cd1 112.70(11) . . ?
C1 O2 Cd1 94.3(2) . . ?
C5 O3 Cd2 118.5(2) . 1_545 ?
C5 O3 Cd1 79.8(2) . 1_545 ?
Cd2 O3 Cd1 101.17(10) 1_545 1_545 ?
C5 O4 Cd1 104.1(2) . 1_545 ?
C8 N1 C6 105.1(3) . . ?
C8 N1 Cd2 123.1(2) . . ?
C6 N1 Cd2 131.8(2) . . ?
C8 N2 C7 106.8(3) . . ?
C8 N2 C9 126.3(3) . . ?
C7 N2 C9 126.9(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.120
####################################################################### 
# 
# 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_compound-5
_database_code_depnum_ccdc_archive 'CCDC 1445622'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H20 Cd N4 O4'
_chemical_formula_sum            'C16 H20 Cd N4 O4'
_chemical_formula_weight         444.77

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'
Cd Cd -0.8075 1.2024 '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'

_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                   5.1689(4)
_cell_length_b                   8.3362(7)
_cell_length_c                   9.9402(8)
_cell_angle_alpha                102.695(7)
_cell_angle_beta                 95.013(7)
_cell_angle_gamma                93.047(7)
_cell_volume                     415.09(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1693
_cell_measurement_theta_min      2.5064
_cell_measurement_theta_max      29.0036

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             224.0
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_T_min  0.94578
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear

_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  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            3122
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1459
_reflns_number_gt                1446
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0357P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1459
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 1.0000 0.0000 0.01846(14) Uani 1 2 d S . .
C1 C 0.4750(6) 0.8889(4) -0.2082(3) 0.0170(7) Uani 1 1 d . . .
C2 C 0.5795(7) 0.8933(4) -0.3463(4) 0.0223(8) Uani 1 1 d . . .
H2A H 0.7118 0.8287 -0.3788 0.027 Uiso 1 1 calc R . .
C3 C 0.4558(7) 1.0091(4) -0.4280(3) 0.0268(8) Uani 1 1 d . . .
H3A H 0.2680 0.9882 -0.4365 0.032 Uiso 1 1 calc R . .
H3B H 0.4980 1.1219 -0.3766 0.032 Uiso 1 1 calc R . .
C4 C 0.2777(7) 0.6724(4) 0.0707(4) 0.0248(8) Uani 1 1 d . . .
H4A H 0.4091 0.6777 0.0132 0.030 Uiso 1 1 calc R . .
C5 C 0.2384(7) 0.5527(4) 0.1405(4) 0.0264(8) Uani 1 1 d . . .
H5A H 0.3352 0.4616 0.1396 0.032 Uiso 1 1 calc R . .
C6 C -0.0528(7) 0.7328(4) 0.1839(4) 0.0224(8) Uani 1 1 d . . .
H6A H -0.1932 0.7865 0.2200 0.027 Uiso 1 1 calc R . .
C7 C -0.0845(8) 0.5012(5) 0.3068(4) 0.0315(9) Uani 1 1 d . . .
H7A H -0.0777 0.3840 0.2694 0.038 Uiso 1 1 calc R . .
H7B H -0.2659 0.5237 0.3123 0.038 Uiso 1 1 calc R . .
C8 C 0.0588(7) 0.5468(5) 0.4515(4) 0.0286(8) Uani 1 1 d . . .
H8A H 0.2399 0.5232 0.4462 0.034 Uiso 1 1 calc R . .
H8B H 0.0536 0.6642 0.4887 0.034 Uiso 1 1 calc R . .
O1 O 0.2431(4) 0.9234(3) -0.1942(2) 0.0247(5) Uani 1 1 d . . .
O2 O 0.6247(4) 0.8437(3) -0.1188(2) 0.0250(5) Uani 1 1 d . . .
N1 N 0.0933(5) 0.7853(3) 0.0977(3) 0.0208(6) Uani 1 1 d . . .
N2 N 0.0261(5) 0.5922(3) 0.2134(3) 0.0219(6) 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 N1 2.270(3) . ?
Cd1 N1 2.270(3) 2_575 ?
Cd1 O2 2.347(2) 2_675 ?
Cd1 O2 2.347(2) 1_455 ?
Cd1 O1 2.383(2) . ?
Cd1 O1 2.383(2) 2_575 ?
C1 O1 1.260(4) . ?
C1 O2 1.261(4) . ?
C1 C2 1.525(5) . ?
C2 C3 1.523(5) . ?
C2 H2A 0.9300 . ?
C3 C3 1.519(6) 2_674 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.351(5) . ?
C4 N1 1.377(4) . ?
C4 H4A 0.9300 . ?
C5 N2 1.382(4) . ?
C5 H5A 0.9300 . ?
C6 N1 1.319(4) . ?
C6 N2 1.344(4) . ?
C6 H6A 0.9300 . ?
C7 N2 1.456(4) . ?
C7 C8 1.518(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C8 1.513(7) 2_566 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O2 Cd1 2.347(2) 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
N1 Cd1 N1 180.000(1) . 2_575 ?
N1 Cd1 O2 91.37(9) . 2_675 ?
N1 Cd1 O2 88.63(9) 2_575 2_675 ?
N1 Cd1 O2 88.63(9) . 1_455 ?
N1 Cd1 O2 91.37(9) 2_575 1_455 ?
O2 Cd1 O2 180.000(1) 2_675 1_455 ?
N1 Cd1 O1 96.78(9) . . ?
N1 Cd1 O1 83.22(9) 2_575 . ?
O2 Cd1 O1 87.73(8) 2_675 . ?
O2 Cd1 O1 92.27(8) 1_455 . ?
N1 Cd1 O1 83.22(9) . 2_575 ?
N1 Cd1 O1 96.78(9) 2_575 2_575 ?
O2 Cd1 O1 92.27(8) 2_675 2_575 ?
O2 Cd1 O1 87.73(8) 1_455 2_575 ?
O1 Cd1 O1 180.00(12) . 2_575 ?
O1 C1 O2 124.9(3) . . ?
O1 C1 C2 117.9(3) . . ?
O2 C1 C2 117.2(3) . . ?
C3 C2 C1 116.6(3) . . ?
C3 C2 H2A 121.7 . . ?
C1 C2 H2A 121.7 . . ?
C3 C3 C2 113.6(3) 2_674 . ?
C3 C3 H3A 108.8 2_674 . ?
C2 C3 H3A 108.8 . . ?
C3 C3 H3B 108.8 2_674 . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 N1 109.5(3) . . ?
C5 C4 H4A 125.3 . . ?
N1 C4 H4A 125.3 . . ?
C4 C5 N2 106.5(3) . . ?
C4 C5 H5A 126.7 . . ?
N2 C5 H5A 126.7 . . ?
N1 C6 N2 111.7(3) . . ?
N1 C6 H6A 124.1 . . ?
N2 C6 H6A 124.1 . . ?
N2 C7 C8 112.3(3) . . ?
N2 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C8 C8 C7 112.1(4) 2_566 . ?
C8 C8 H8A 109.2 2_566 . ?
C7 C8 H8A 109.2 . . ?
C8 C8 H8B 109.2 2_566 . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C1 O1 Cd1 134.2(2) . . ?
C1 O2 Cd1 124.0(2) . 1_655 ?
C6 N1 C4 105.7(3) . . ?
C6 N1 Cd1 123.4(2) . . ?
C4 N1 Cd1 130.3(2) . . ?
C6 N2 C5 106.6(3) . . ?
C6 N2 C7 127.0(3) . . ?
C5 N2 C7 126.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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_compound-6
_database_code_depnum_ccdc_archive 'CCDC 1445623'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H26 Cd N4 O4, 2(H2 O), 2(H2 O0.50)'
_chemical_formula_sum            'C18 H34 Cd N4 O7'
_chemical_formula_weight         530.90

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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   17.6907(5)
_cell_length_b                   16.1672(4)
_cell_length_c                   16.8283(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4813.0(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3676
_cell_measurement_theta_min      2.9620
_cell_measurement_theta_max      28.4370

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192.0
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_min  0.95047
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear

_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            11553
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4236
_reflns_number_gt                3318
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.1291P)²+24.9612P] 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         4236
_refine_ls_number_parameters     280
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.2317
_refine_ls_wR_factor_gt          0.2166
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.322
_refine_ls_shift/su_max          0.003
_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 0.25416(4) 0.17057(4) 0.27661(4) 0.0431(3) Uani 1 1 d . . .
C1 C 0.2453(6) 0.2794(7) 0.1524(6) 0.050(2) Uani 1 1 d . . .
C2 C 0.2279(7) 0.3456(7) 0.0901(8) 0.061(3) Uani 1 1 d . . .
H2A H 0.1990 0.3203 0.0476 0.074 Uiso 1 1 calc R . .
H2B H 0.1962 0.3874 0.1144 0.074 Uiso 1 1 calc R . .
C3 C 0.2956(7) 0.3878(7) 0.0541(7) 0.064(3) Uani 1 1 d . . .
H3A H 0.3239 0.3480 0.0229 0.077 Uiso 1 1 calc R . .
H3B H 0.3283 0.4074 0.0964 0.077 Uiso 1 1 calc R . .
C4 C 0.2740(7) 0.4602(7) 0.0015(7) 0.058(3) Uani 1 1 d . . .
H4A H 0.3174 0.4754 -0.0305 0.070 Uiso 1 1 calc R . .
H4B H 0.2343 0.4425 -0.0344 0.070 Uiso 1 1 calc R . .
C5 C 0.2472(6) 0.5352(7) 0.0458(7) 0.055(3) Uani 1 1 d . . .
H5A H 0.2874 0.5534 0.0809 0.067 Uiso 1 1 calc R . .
H5B H 0.2047 0.5195 0.0788 0.067 Uiso 1 1 calc R . .
C6 C 0.2235(7) 0.6081(7) -0.0059(8) 0.063(3) Uani 1 1 d . . .
H6A H 0.1901 0.5882 -0.0474 0.075 Uiso 1 1 calc R . .
H6B H 0.1951 0.6469 0.0264 0.075 Uiso 1 1 calc R . .
C7 C 0.2885(6) 0.6530(7) -0.0436(7) 0.059(3) Uani 1 1 d . . .
H7A H 0.3196 0.6765 -0.0019 0.071 Uiso 1 1 calc R . .
H7B H 0.3192 0.6131 -0.0721 0.071 Uiso 1 1 calc R . .
C8 C 0.2670(7) 0.7205(7) -0.0998(6) 0.054(3) Uani 1 1 d . . .
C9 C 0.1453(6) 0.0032(7) 0.2855(6) 0.051(2) Uani 1 1 d . . .
H9A H 0.1783 -0.0300 0.2566 0.061 Uiso 1 1 calc R . .
C10 C 0.0783(6) -0.0220(7) 0.3157(6) 0.054(3) Uani 1 1 d . . .
H10A H 0.0568 -0.0743 0.3114 0.065 Uiso 1 1 calc R . .
C11 C 0.0980(5) 0.1077(6) 0.3460(6) 0.049(2) Uani 1 1 d . . .
H11A H 0.0914 0.1602 0.3675 0.058 Uiso 1 1 calc R . .
C12 C -0.0230(6) 0.0487(8) 0.3972(7) 0.061(3) Uani 1 1 d . . .
H12A H -0.0555 0.0044 0.3788 0.073 Uiso 1 1 calc R . .
H12B H -0.0480 0.1007 0.3856 0.073 Uiso 1 1 calc R . .
C13 C -0.0124(8) 0.0408(8) 0.4869(8) 0.075(4) Uani 1 1 d . . .
H13A H 0.0244 0.0815 0.5041 0.089 Uiso 1 1 calc R . .
H13B H -0.0600 0.0537 0.5128 0.089 Uiso 1 1 calc R . .
C14 C 0.3488(6) -0.0039(7) 0.2554(6) 0.056(3) Uani 1 1 d . . .
H14A H 0.3180 -0.0337 0.2899 0.067 Uiso 1 1 calc R . .
C15 C 0.4058(6) -0.0359(7) 0.2126(6) 0.058(3) Uani 1 1 d . . .
H15A H 0.4211 -0.0909 0.2119 0.070 Uiso 1 1 calc R . .
C16 C 0.3974(6) 0.0957(7) 0.1891(6) 0.052(2) Uani 1 1 d . . .
H16A H 0.4070 0.1480 0.1684 0.063 Uiso 1 1 calc R . .
C17 C 0.4979(6) 0.0220(8) 0.1119(6) 0.063(3) Uani 1 1 d . . .
H17A H 0.5333 -0.0208 0.1276 0.076 Uiso 1 1 calc R . .
H17B H 0.5249 0.0742 0.1108 0.076 Uiso 1 1 calc R . .
C18 C 0.4686(6) 0.0032(7) 0.0302(6) 0.056(3) Uani 1 1 d . . .
H18A H 0.4339 0.0465 0.0141 0.067 Uiso 1 1 calc R . .
H18B H 0.4409 -0.0485 0.0315 0.067 Uiso 1 1 calc R . .
N1 N 0.1574(5) 0.0845(5) 0.3035(5) 0.0443(19) Uani 1 1 d . . .
N2 N 0.0488(5) 0.0455(5) 0.3538(5) 0.048(2) Uani 1 1 d . . .
N3 N 0.3430(5) 0.0786(5) 0.2408(5) 0.047(2) Uani 1 1 d . . .
N4 N 0.4369(5) 0.0269(6) 0.1707(5) 0.054(2) Uani 1 1 d . . .
O1 O 0.1921(4) 0.2315(5) 0.1703(4) 0.065(2) Uani 1 1 d . . .
O1W O 0.4585(5) 0.3182(6) 0.1787(7) 0.089(3) Uani 1 1 d D . .
H1WA H 0.4593 0.2819 0.2153 0.106 Uiso 1 1 d RD . .
H1WB H 0.4732 0.2932 0.1371 0.106 Uiso 1 1 d RD . .
O2 O 0.3069(5) 0.2746(5) 0.1869(5) 0.069(2) Uani 1 1 d . . .
O2W O 0.4689(7) 0.7740(9) -0.0646(10) 0.149(5) Uani 1 1 d D . .
H2WA H 0.4740 0.7364 -0.0298 0.178 Uiso 1 1 d RD . .
H2WB H 0.4252 0.7589 -0.0798 0.178 Uiso 1 1 d RD . .
O3 O 0.3176(5) 0.7725(5) -0.1171(5) 0.066(2) Uani 1 1 d . . .
O3W O 0.0457(9) 0.6853(11) -0.0797(15) 0.104(8) Uani 0.50 1 d PD . .
H3WA H 0.0513 0.7298 -0.0535 0.125 Uiso 1 1 d RD . .
H3WB H 0.0897 0.6813 -0.0998 0.125 Uiso 1 1 d RD . .
O4 O 0.2043(5) 0.7234(5) -0.1327(5) 0.073(2) Uani 1 1 d . . .
O4W O 0.4557(9) -0.2381(12) 0.177(2) 0.162(15) Uani 0.50 1 d PD . .
H4WA H 0.4879 -0.2239 0.1426 0.194 Uiso 1 1 d RD . .
H4WB H 0.4424 -0.3058 0.2057 0.194 Uiso 1 1 d RD . .


_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 N3 2.246(8) . ?
Cd1 N1 2.252(7) . ?
Cd1 O3 2.303(8) 8_566 ?
Cd1 O1 2.319(8) . ?
Cd1 O2 2.446(8) . ?
Cd1 O4 2.459(8) 8_566 ?
Cd1 C8 2.735(11) 8_566 ?
Cd1 C1 2.737(11) . ?
C1 O2 1.237(12) . ?
C1 O1 1.256(12) . ?
C1 C2 1.530(16) . ?
C2 C3 1.506(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.516(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.501(17) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.523(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.501(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.492(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O4 1.241(13) . ?
C8 O3 1.262(13) . ?
C8 Cd1 2.735(11) 8_565 ?
C9 C10 1.352(14) . ?
C9 N1 1.367(13) . ?
C9 H9A 0.9300 . ?
C10 N2 1.369(14) . ?
C10 H10A 0.9300 . ?
C11 N1 1.324(12) . ?
C11 N2 1.336(12) . ?
C11 H11A 0.9300 . ?
C12 N2 1.466(12) . ?
C12 C13 1.527(18) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C13 1.46(2) 5_556 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.343(15) . ?
C14 N3 1.360(14) . ?
C14 H14A 0.9300 . ?
C15 N4 1.352(15) . ?
C15 H15A 0.9300 . ?
C16 N3 1.326(13) . ?
C16 N4 1.350(13) . ?
C16 H16A 0.9300 . ?
C17 N4 1.467(13) . ?
C17 C18 1.500(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C18 1.508(19) 5_655 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8501 . ?
O3 Cd1 2.303(8) 8_565 ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8501 . ?
O4 Cd1 2.459(8) 8_565 ?
O4W H4WA 0.8499 . ?
O4W H4WB 1.2161 . ?

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
N3 Cd1 N1 100.2(3) . . ?
N3 Cd1 O3 97.6(3) . 8_566 ?
N1 Cd1 O3 117.4(3) . 8_566 ?
N3 Cd1 O1 113.9(3) . . ?
N1 Cd1 O1 93.3(3) . . ?
O3 Cd1 O1 131.3(3) 8_566 . ?
N3 Cd1 O2 91.3(3) . . ?
N1 Cd1 O2 147.0(3) . . ?
O3 Cd1 O2 91.1(3) 8_566 . ?
O1 Cd1 O2 54.0(3) . . ?
N3 Cd1 O4 151.5(3) . 8_566 ?
N1 Cd1 O4 91.9(3) . 8_566 ?
O3 Cd1 O4 54.2(3) 8_566 8_566 ?
O1 Cd1 O4 90.7(3) . 8_566 ?
O2 Cd1 O4 92.3(3) . 8_566 ?
N3 Cd1 C8 124.9(3) . 8_566 ?
N1 Cd1 C8 107.9(3) . 8_566 ?
O3 Cd1 C8 27.3(3) 8_566 8_566 ?
O1 Cd1 C8 110.7(3) . 8_566 ?
O2 Cd1 C8 89.7(3) . 8_566 ?
O4 Cd1 C8 27.0(3) 8_566 8_566 ?
N3 Cd1 C1 105.1(3) . . ?
N1 Cd1 C1 120.5(3) . . ?
O3 Cd1 C1 111.4(3) 8_566 . ?
O1 Cd1 C1 27.2(3) . . ?
O2 Cd1 C1 26.9(3) . . ?
O4 Cd1 C1 90.3(3) 8_566 . ?
C8 Cd1 C1 99.9(3) 8_566 . ?
O2 C1 O1 120.6(10) . . ?
O2 C1 C2 122.8(10) . . ?
O1 C1 C2 116.4(10) . . ?
O2 C1 Cd1 63.3(6) . . ?
O1 C1 Cd1 57.5(6) . . ?
C2 C1 Cd1 170.0(7) . . ?
C3 C2 C1 115.6(10) . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 C4 112.5(10) . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C3 114.5(10) . . ?
C5 C4 H4A 108.6 . . ?
C3 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C4 C5 C6 115.4(11) . . ?
C4 C5 H5A 108.4 . . ?
C6 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
C6 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C7 C6 C5 113.9(10) . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 C6 115.2(10) . . ?
C8 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
O4 C8 O3 120.4(10) . . ?
O4 C8 C7 122.5(10) . . ?
O3 C8 C7 116.9(10) . . ?
O4 C8 Cd1 64.0(6) . 8_565 ?
O3 C8 Cd1 56.9(5) . 8_565 ?
C7 C8 Cd1 166.7(8) . 8_565 ?
C10 C9 N1 110.0(10) . . ?
C10 C9 H9A 125.0 . . ?
N1 C9 H9A 125.0 . . ?
C9 C10 N2 105.7(9) . . ?
C9 C10 H10A 127.1 . . ?
N2 C10 H10A 127.1 . . ?
N1 C11 N2 110.9(9) . . ?
N1 C11 H11A 124.5 . . ?
N2 C11 H11A 124.5 . . ?
N2 C12 C13 112.6(9) . . ?
N2 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C13 C13 C12 114.3(15) 5_556 . ?
C13 C13 H13A 108.7 5_556 . ?
C12 C13 H13A 108.7 . . ?
C13 C13 H13B 108.7 5_556 . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 N3 109.7(11) . . ?
C15 C14 H14A 125.2 . . ?
N3 C14 H14A 125.2 . . ?
C14 C15 N4 107.3(10) . . ?
C14 C15 H15A 126.4 . . ?
N4 C15 H15A 126.4 . . ?
N3 C16 N4 110.8(10) . . ?
N3 C16 H16A 124.6 . . ?
N4 C16 H16A 124.6 . . ?
N4 C17 C18 112.0(8) . . ?
N4 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N4 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C18 112.1(11) . 5_655 ?
C17 C18 H18A 109.2 . . ?
C18 C18 H18A 109.2 5_655 . ?
C17 C18 H18B 109.2 . . ?
C18 C18 H18B 109.2 5_655 . ?
H18A C18 H18B 107.9 . . ?
C11 N1 C9 105.5(8) . . ?
C11 N1 Cd1 122.5(6) . . ?
C9 N1 Cd1 131.9(7) . . ?
C11 N2 C10 107.7(8) . . ?
C11 N2 C12 125.9(9) . . ?
C10 N2 C12 126.4(9) . . ?
C16 N3 C14 105.6(9) . . ?
C16 N3 Cd1 123.1(7) . . ?
C14 N3 Cd1 130.8(7) . . ?
C16 N4 C15 106.8(9) . . ?
C16 N4 C17 125.5(10) . . ?
C15 N4 C17 127.7(10) . . ?
C1 O1 Cd1 95.3(7) . . ?
H1WA O1W H1WB 105.2 . . ?
C1 O2 Cd1 89.8(6) . . ?
H2WA O2W H2WB 95.6 . . ?
C8 O3 Cd1 95.7(7) . 8_565 ?
H3WA O3W H3WB 99.4 . . ?
C8 O4 Cd1 89.0(6) . 8_565 ?
H4WA O4W H4WB 130.1 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.107

#=========================END
####################################################################### 
# 
# 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_compound-1
_database_code_depnum_ccdc_archive 'CCDC 1482032'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H21 Cd2 N6 O8'
_chemical_formula_sum            'C19 H21 Cd2 N6 O8'
_chemical_formula_weight         686.24

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           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                   8.8482(5)
_cell_length_b                   10.5491(5)
_cell_length_c                   12.8133(6)
_cell_angle_alpha                86.422(4)
_cell_angle_beta                 73.769(4)
_cell_angle_gamma                83.139(4)
_cell_volume                     1139.58(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4161
_cell_measurement_theta_min      2.9950
_cell_measurement_theta_max      27.6780

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             674.0
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_T_min  0.90185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear

_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            8224
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4019
_reflns_number_gt                3414
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0250P)²+0.0362P] 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         4019
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0615
_refine_ls_wR_factor_gt          0.0566
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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 0.15425(3) 0.49655(2) 0.081265(18) 0.02125(8) Uani 1 1 d . . .
Cd2 Cd -0.42137(3) 0.82771(2) 0.310010(19) 0.02404(9) Uani 1 1 d . . .
C1 C -0.0755(4) 0.7125(3) 0.2122(3) 0.0237(8) Uani 1 1 d . . .
C2 C -0.1616(4) 0.6799(3) 0.1273(3) 0.0221(8) Uani 1 1 d . . .
C3 C 0.5138(4) 0.4361(3) 0.0326(3) 0.0211(8) Uani 1 1 d . . .
C4 C -0.4755(4) 1.0564(3) 0.4602(3) 0.0272(9) Uani 1 1 d . . .
C5 C -0.1310(5) 0.3320(4) 0.2160(3) 0.0368(10) Uani 1 1 d . . .
H5A H -0.2046 0.3841 0.1888 0.044 Uiso 1 1 calc R . .
C6 C -0.1599(5) 0.2239(4) 0.2766(3) 0.0412(11) Uani 1 1 d . . .
H6A H -0.2557 0.1886 0.2994 0.049 Uiso 1 1 calc R . .
C7 C 0.0856(5) 0.2578(3) 0.2506(3) 0.0282(9) Uani 1 1 d . . .
H7A H 0.1903 0.2475 0.2534 0.034 Uiso 1 1 calc R . .
C8 C 0.0096(6) 0.0542(4) 0.3537(3) 0.0476(12) Uani 1 1 d . . .
H8A H 0.1188 0.0201 0.3227 0.057 Uiso 1 1 calc R . .
H8B H -0.0575 -0.0059 0.3408 0.057 Uiso 1 1 calc R . .
C9 C -0.0193(6) 0.0651(3) 0.4738(3) 0.0447(11) Uani 1 1 d . . .
H9A H -0.1293 0.0962 0.5060 0.054 Uiso 1 1 calc R . .
H9B H 0.0461 0.1261 0.4876 0.054 Uiso 1 1 calc R . .
C10 C -0.5253(5) 0.5451(4) 0.2844(3) 0.0463(12) Uani 1 1 d . . .
H10A H -0.4648 0.5406 0.2124 0.056 Uiso 1 1 calc R . .
C11 C -0.6175(6) 0.4567(4) 0.3381(3) 0.0510(13) Uani 1 1 d . . .
H11A H -0.6321 0.3812 0.3103 0.061 Uiso 1 1 calc R . .
C12 C -0.6321(5) 0.6095(4) 0.4452(3) 0.0342(10) Uani 1 1 d . . .
H12A H -0.6607 0.6584 0.5070 0.041 Uiso 1 1 calc R . .
C13 C -0.7987(5) 0.4347(4) 0.5274(3) 0.0437(11) Uani 1 1 d . . .
H13A H -0.8128 0.4772 0.5949 0.052 Uiso 1 1 calc R . .
H13B H -0.7556 0.3470 0.5363 0.052 Uiso 1 1 calc R . .
C14 C -0.9588(5) 0.4351(4) 0.5058(3) 0.0442(11) Uani 1 1 d . . .
H14A H -0.9447 0.3895 0.4397 0.053 Uiso 1 1 calc R . .
H14B H -1.0262 0.3888 0.5650 0.053 Uiso 1 1 calc R . .
C15 C -0.5691(5) 1.0533(4) 0.1705(3) 0.0340(9) Uani 1 1 d . . .
H15A H -0.5194 1.1146 0.1937 0.041 Uiso 1 1 calc R . .
C16 C -0.6429(5) 1.0720(4) 0.0919(3) 0.0345(10) Uani 1 1 d . . .
H16A H -0.6528 1.1467 0.0507 0.041 Uiso 1 1 calc R . .
C17 C -0.6579(5) 0.8766(4) 0.1569(3) 0.0351(10) Uani 1 1 d . . .
H17A H -0.6815 0.7924 0.1672 0.042 Uiso 1 1 calc R . .
C18 C -0.7926(5) 0.9362(4) 0.0101(3) 0.0400(10) Uani 1 1 d . . .
H18A H -0.8022 0.8455 0.0110 0.048 Uiso 1 1 calc R . .
H18B H -0.7371 0.9618 -0.0633 0.048 Uiso 1 1 calc R . .
C19 C -0.9544(5) 1.0080(4) 0.0410(3) 0.0338(10) Uani 1 1 d . . .
H19A H -0.9449 1.0979 0.0458 0.041 Uiso 1 1 calc R . .
H19B H -1.0128 0.9775 0.1121 0.041 Uiso 1 1 calc R . .
O1 O -0.0851(3) 0.5996(2) 0.05739(17) 0.0268(6) Uani 1 1 d . . .
O2 O 0.0630(3) 0.6642(2) 0.20077(19) 0.0332(6) Uani 1 1 d . . .
O3 O -0.2940(3) 0.7337(2) 0.13358(18) 0.0350(7) Uani 1 1 d . . .
O4 O -0.1541(3) 0.7870(2) 0.28550(18) 0.0314(6) Uani 1 1 d . . .
O5 O 0.3933(3) 0.3885(2) 0.08914(18) 0.0287(6) Uani 1 1 d . . .
O6 O 0.6538(3) 0.3930(2) 0.02589(19) 0.0318(6) Uani 1 1 d . . .
O7 O -0.4172(3) 1.0324(2) 0.36198(18) 0.0399(7) Uani 1 1 d . . .
O8 O -0.4960(4) 1.1643(2) 0.49930(19) 0.0465(8) Uani 1 1 d . . .
N1 N 0.0239(4) 0.3531(3) 0.2005(2) 0.0276(7) Uani 1 1 d . . .
N2 N -0.0212(4) 0.1766(3) 0.2976(2) 0.0312(8) Uani 1 1 d . . .
N3 N -0.5339(4) 0.6430(3) 0.3520(2) 0.0316(8) Uani 1 1 d . . .
N4 N -0.6857(4) 0.4978(3) 0.4406(2) 0.0340(8) Uani 1 1 d . . .
N5 N -0.5778(4) 0.9299(3) 0.2120(2) 0.0314(8) Uani 1 1 d . . .
N6 N -0.7007(4) 0.9596(3) 0.0842(2) 0.0328(8) 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 N1 2.258(3) . ?
Cd1 O6 2.258(2) 2_665 ?
Cd1 O5 2.305(2) . ?
Cd1 O2 2.330(2) . ?
Cd1 O1 2.352(2) . ?
Cd1 O1 2.354(2) 2_565 ?
Cd2 N5 2.258(3) . ?
Cd2 N3 2.260(3) . ?
Cd2 O4 2.288(3) . ?
Cd2 O7 2.306(2) . ?
Cd2 O8 2.350(2) 2_476 ?
Cd2 O3 2.440(2) . ?
C1 O2 1.242(4) . ?
C1 O4 1.257(4) . ?
C1 C2 1.566(5) . ?
C2 O3 1.223(4) . ?
C2 O1 1.264(4) . ?
C3 O6 1.248(4) . ?
C3 O5 1.250(4) . ?
C3 C3 1.573(6) 2_665 ?
C4 O8 1.245(4) . ?
C4 O7 1.249(4) . ?
C4 C4 1.539(7) 2_476 ?
C5 C6 1.348(5) . ?
C5 N1 1.373(5) . ?
C5 H5A 0.9300 . ?
C6 N2 1.360(5) . ?
C6 H6A 0.9300 . ?
C7 N1 1.306(4) . ?
C7 N2 1.342(4) . ?
C7 H7A 0.9300 . ?
C8 N2 1.472(4) . ?
C8 C9 1.496(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C9 1.534(7) 2_556 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.339(6) . ?
C10 N3 1.371(4) . ?
C10 H10A 0.9300 . ?
C11 N4 1.358(5) . ?
C11 H11A 0.9300 . ?
C12 N3 1.321(4) . ?
C12 N4 1.331(5) . ?
C12 H12A 0.9300 . ?
C13 N4 1.458(5) . ?
C13 C14 1.516(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C14 1.491(8) 2_366 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.339(5) . ?
C15 N5 1.378(5) . ?
C15 H15A 0.9300 . ?
C16 N6 1.365(5) . ?
C16 H16A 0.9300 . ?
C17 N5 1.320(4) . ?
C17 N6 1.339(4) . ?
C17 H17A 0.9300 . ?
C18 N6 1.460(4) . ?
C18 C19 1.497(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C19 1.521(7) 2_375 ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
O1 Cd1 2.354(2) 2_565 ?
O6 Cd1 2.258(2) 2_665 ?
O8 Cd2 2.350(2) 2_476 ?

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 O6 163.14(10) . 2_665 ?
N1 Cd1 O5 90.36(10) . . ?
O6 Cd1 O5 72.89(8) 2_665 . ?
N1 Cd1 O2 93.44(10) . . ?
O6 Cd1 O2 91.87(9) 2_665 . ?
O5 Cd1 O2 114.51(9) . . ?
N1 Cd1 O1 91.20(10) . . ?
O6 Cd1 O1 105.66(8) 2_665 . ?
O5 Cd1 O1 174.82(7) . . ?
O2 Cd1 O1 70.33(8) . . ?
N1 Cd1 O1 88.30(9) . 2_565 ?
O6 Cd1 O1 97.83(9) 2_665 2_565 ?
O5 Cd1 O1 105.37(8) . 2_565 ?
O2 Cd1 O1 140.06(8) . 2_565 ?
O1 Cd1 O1 69.74(9) . 2_565 ?
N5 Cd2 N3 99.85(11) . . ?
N5 Cd2 O4 135.14(10) . . ?
N3 Cd2 O4 109.41(10) . . ?
N5 Cd2 O7 82.35(10) . . ?
N3 Cd2 O7 146.32(10) . . ?
O4 Cd2 O7 90.72(10) . . ?
N5 Cd2 O8 119.38(11) . 2_476 ?
N3 Cd2 O8 79.65(9) . 2_476 ?
O4 Cd2 O8 99.19(10) . 2_476 ?
O7 Cd2 O8 70.43(8) . 2_476 ?
N5 Cd2 O3 80.35(9) . . ?
N3 Cd2 O3 84.92(10) . . ?
O4 Cd2 O3 69.55(8) . . ?
O7 Cd2 O3 128.18(9) . . ?
O8 Cd2 O3 156.65(9) 2_476 . ?
O2 C1 O4 126.1(3) . . ?
O2 C1 C2 117.8(3) . . ?
O4 C1 C2 116.1(3) . . ?
O3 C2 O1 126.0(3) . . ?
O3 C2 C1 118.2(3) . . ?
O1 C2 C1 115.8(3) . . ?
O6 C3 O5 125.8(3) . . ?
O6 C3 C3 117.2(4) . 2_665 ?
O5 C3 C3 117.0(4) . 2_665 ?
O8 C4 O7 125.3(3) . . ?
O8 C4 C4 117.2(4) . 2_476 ?
O7 C4 C4 117.5(4) . 2_476 ?
C6 C5 N1 109.5(3) . . ?
C6 C5 H5A 125.3 . . ?
N1 C5 H5A 125.3 . . ?
C5 C6 N2 106.3(3) . . ?
C5 C6 H6A 126.9 . . ?
N2 C6 H6A 126.9 . . ?
N1 C7 N2 111.4(3) . . ?
N1 C7 H7A 124.3 . . ?
N2 C7 H7A 124.3 . . ?
N2 C8 C9 113.5(3) . . ?
N2 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N2 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C9 110.6(4) . 2_556 ?
C8 C9 H9A 109.5 . . ?
C9 C9 H9A 109.5 2_556 . ?
C8 C9 H9B 109.5 . . ?
C9 C9 H9B 109.5 2_556 . ?
H9A C9 H9B 108.1 . . ?
C11 C10 N3 109.6(4) . . ?
C11 C10 H10A 125.2 . . ?
N3 C10 H10A 125.2 . . ?
C10 C11 N4 107.4(3) . . ?
C10 C11 H11A 126.3 . . ?
N4 C11 H11A 126.3 . . ?
N3 C12 N4 112.5(3) . . ?
N3 C12 H12A 123.8 . . ?
N4 C12 H12A 123.8 . . ?
N4 C13 C14 113.1(3) . . ?
N4 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N4 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C14 C13 114.6(4) 2_366 . ?
C14 C14 H14A 108.6 2_366 . ?
C13 C14 H14A 108.6 . . ?
C14 C14 H14B 108.6 2_366 . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 N5 109.9(4) . . ?
C16 C15 H15A 125.0 . . ?
N5 C15 H15A 125.0 . . ?
C15 C16 N6 106.4(3) . . ?
C15 C16 H16A 126.8 . . ?
N6 C16 H16A 126.8 . . ?
N5 C17 N6 111.2(3) . . ?
N5 C17 H17A 124.4 . . ?
N6 C17 H17A 124.4 . . ?
N6 C18 C19 111.7(3) . . ?
N6 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
N6 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C19 111.8(4) . 2_375 ?
C18 C19 H19A 109.3 . . ?
C19 C19 H19A 109.3 2_375 . ?
C18 C19 H19B 109.3 . . ?
C19 C19 H19B 109.3 2_375 . ?
H19A C19 H19B 107.9 . . ?
C2 O1 Cd1 117.0(2) . . ?
C2 O1 Cd1 131.9(2) . 2_565 ?
Cd1 O1 Cd1 110.26(9) . 2_565 ?
C1 O2 Cd1 117.0(2) . . ?
C2 O3 Cd2 113.0(2) . . ?
C1 O4 Cd2 118.6(2) . . ?
C3 O5 Cd1 115.7(2) . . ?
C3 O6 Cd1 117.3(2) . 2_665 ?
C4 O7 Cd2 117.5(2) . . ?
C4 O8 Cd2 116.4(2) . 2_476 ?
C7 N1 C5 105.6(3) . . ?
C7 N1 Cd1 127.2(3) . . ?
C5 N1 Cd1 125.7(2) . . ?
C7 N2 C6 107.2(3) . . ?
C7 N2 C8 126.2(4) . . ?
C6 N2 C8 126.4(3) . . ?
C12 N3 C10 104.4(3) . . ?
C12 N3 Cd2 127.6(2) . . ?
C10 N3 Cd2 127.8(3) . . ?
C12 N4 C11 106.2(3) . . ?
C12 N4 C13 126.8(3) . . ?
C11 N4 C13 127.0(3) . . ?
C17 N5 C15 105.1(3) . . ?
C17 N5 Cd2 126.7(2) . . ?
C15 N5 Cd2 125.3(2) . . ?
C17 N6 C16 107.3(3) . . ?
C17 N6 C18 127.0(3) . . ?
C16 N6 C18 125.7(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_compound-2
_database_code_depnum_ccdc_archive 'CCDC 1482033'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H9 Cd N2 O4'
_chemical_formula_sum            'C8 H9 Cd N2 O4'
_chemical_formula_weight         309.58

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           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_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                   28.3889(16)
_cell_length_b                   7.3715(5)
_cell_length_c                   9.0819(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.276(5)
_cell_angle_gamma                90.00
_cell_volume                     1899.1(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2330
_cell_measurement_theta_min      2.8370
_cell_measurement_theta_max      28.8240

_exptl_crystal_description       sheet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208.0
_exptl_absorpt_coefficient_mu    2.294
_exptl_absorpt_correction_T_min  0.80649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear

_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            3666
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1674
_reflns_number_gt                1552
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0351P)²+5.0213P] 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         1674
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0603
_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
Cd1 Cd 0.314862(8) 0.19870(3) 0.48193(2) 0.01573(11) Uani 1 1 d . . .
C1 C 0.25638(11) 0.1010(4) 0.7610(3) 0.0159(7) Uani 1 1 d . . .
C2 C 0.21339(12) 0.1199(5) 0.8541(4) 0.0202(7) Uani 1 1 d . . .
H2A H 0.2072 0.2476 0.8703 0.024 Uiso 1 1 calc R . .
H2B H 0.2200 0.0640 0.9494 0.024 Uiso 1 1 calc R . .
C3 C 0.16961(11) 0.0323(4) 0.7823(3) 0.0181(7) Uani 1 1 d . . .
C4 C 0.41072(17) 0.0549(6) 0.6339(6) 0.0608(16) Uani 1 1 d . . .
H4A H 0.4147 0.1658 0.6816 0.073 Uiso 1 1 calc R . .
C5 C 0.4385(2) -0.0896(8) 0.6523(9) 0.101(3) Uani 1 1 d . . .
H5A H 0.4646 -0.0989 0.7169 0.121 Uiso 1 1 calc R . .
C6 C 0.38338(13) -0.1533(5) 0.4916(4) 0.0273(8) Uani 1 1 d . . .
H6A H 0.3645 -0.2159 0.4228 0.033 Uiso 1 1 calc R . .
C7 C 0.44023(16) -0.4063(6) 0.5466(7) 0.0548(14) Uani 1 1 d . . .
H7A H 0.4208 -0.4738 0.4754 0.066 Uiso 1 1 calc R . .
H7B H 0.4389 -0.4673 0.6410 0.066 Uiso 1 1 calc R . .
C8 C 0.48945(17) -0.4031(6) 0.4996(7) 0.0585(15) Uani 1 1 d . . .
H8A H 0.5082 -0.3261 0.5656 0.070 Uiso 1 1 calc R . .
H8B H 0.4904 -0.3526 0.4011 0.070 Uiso 1 1 calc R . .
N1 N 0.37571(10) 0.0134(4) 0.5341(3) 0.0243(6) Uani 1 1 d . . .
N2 N 0.42165(13) -0.2210(5) 0.5594(5) 0.0454(10) Uani 1 1 d . . .
O1 O 0.25224(8) 0.1575(3) 0.6289(2) 0.0222(5) Uani 1 1 d . . .
O2 O 0.29324(8) 0.0331(3) 0.8135(3) 0.0271(6) Uani 1 1 d . . .
O3 O 0.15453(9) -0.1119(3) 0.8357(3) 0.0280(6) Uani 1 1 d . . .
O4 O 0.15012(9) 0.1068(4) 0.6720(3) 0.0305(6) 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 N1 2.238(3) . ?
Cd1 O4 2.260(2) 7_556 ?
Cd1 O1 2.286(2) . ?
Cd1 O3 2.309(2) 4_556 ?
Cd1 O2 2.359(2) 6 ?
Cd1 O1 2.369(2) 7_556 ?
C1 O2 1.238(4) . ?
C1 O1 1.271(4) . ?
C1 C2 1.518(5) . ?
C2 C3 1.524(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O3 1.251(4) . ?
C3 O4 1.252(4) . ?
C4 C5 1.332(6) . ?
C4 N1 1.353(5) . ?
C4 H4A 0.9300 . ?
C5 N2 1.358(6) . ?
C5 H5A 0.9300 . ?
C6 N1 1.309(5) . ?
C6 N2 1.325(5) . ?
C6 H6A 0.9300 . ?
C7 N2 1.471(5) . ?
C7 C8 1.477(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C8 1.549(8) 5_646 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O1 Cd1 2.369(2) 7_556 ?
O2 Cd1 2.359(2) 6_556 ?
O3 Cd1 2.309(2) 4_546 ?
O4 Cd1 2.260(2) 7_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 Cd1 O4 99.40(10) . 7_556 ?
N1 Cd1 O1 114.01(10) . . ?
O4 Cd1 O1 144.78(9) 7_556 . ?
N1 Cd1 O3 87.23(10) . 4_556 ?
O4 Cd1 O3 84.14(9) 7_556 4_556 ?
O1 Cd1 O3 86.59(9) . 4_556 ?
N1 Cd1 O2 82.77(10) . 6 ?
O4 Cd1 O2 99.67(9) 7_556 6 ?
O1 Cd1 O2 95.41(9) . 6 ?
O3 Cd1 O2 169.74(9) 4_556 6 ?
N1 Cd1 O1 164.53(10) . 7_556 ?
O4 Cd1 O1 79.60(9) 7_556 7_556 ?
O1 Cd1 O1 71.14(9) . 7_556 ?
O3 Cd1 O1 107.93(9) 4_556 7_556 ?
O2 Cd1 O1 82.20(8) 6 7_556 ?
O2 C1 O1 122.7(3) . . ?
O2 C1 C2 120.6(3) . . ?
O1 C1 C2 116.7(3) . . ?
C1 C2 C3 112.5(3) . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
O3 C3 O4 122.4(3) . . ?
O3 C3 C2 118.7(3) . . ?
O4 C3 C2 118.9(3) . . ?
C5 C4 N1 108.6(4) . . ?
C5 C4 H4A 125.7 . . ?
N1 C4 H4A 125.7 . . ?
C4 C5 N2 107.5(4) . . ?
C4 C5 H5A 126.3 . . ?
N2 C5 H5A 126.3 . . ?
N1 C6 N2 111.1(3) . . ?
N1 C6 H6A 124.5 . . ?
N2 C6 H6A 124.5 . . ?
N2 C7 C8 110.8(4) . . ?
N2 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C8 110.7(5) . 5_646 ?
C7 C8 H8A 109.5 . . ?
C8 C8 H8A 109.5 5_646 . ?
C7 C8 H8B 109.5 . . ?
C8 C8 H8B 109.5 5_646 . ?
H8A C8 H8B 108.1 . . ?
C6 N1 C4 106.5(3) . . ?
C6 N1 Cd1 130.3(2) . . ?
C4 N1 Cd1 123.0(3) . . ?
C6 N2 C5 106.4(3) . . ?
C6 N2 C7 127.1(4) . . ?
C5 N2 C7 126.4(4) . . ?
C1 O1 Cd1 123.4(2) . . ?
C1 O1 Cd1 126.2(2) . 7_556 ?
Cd1 O1 Cd1 108.86(9) . 7_556 ?
C1 O2 Cd1 137.4(2) . 6_556 ?
C3 O3 Cd1 131.8(2) . 4_546 ?
C3 O4 Cd1 125.6(2) . 7_556 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.104
####################################################################### 
# 
# 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_compound-3
_database_code_depnum_ccdc_archive 'CCDC 1482034'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H35 Cd N6 O4, 5(H2 O)'
_chemical_formula_sum            'C24 H45 Cd N6 O9'
_chemical_formula_weight         674.07

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'
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'

_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                   8.3519(3)
_cell_length_b                   10.8757(8)
_cell_length_c                   18.0060(10)
_cell_angle_alpha                106.753(6)
_cell_angle_beta                 91.980(4)
_cell_angle_gamma                94.345(4)
_cell_volume                     1558.89(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2761
_cell_measurement_theta_min      2.6480
_cell_measurement_theta_max      25.2480

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             702.0
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_min  0.68314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear

_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            10104
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5471
_reflns_number_gt                4351
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0888P)²+2.8748P] 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         5471
_refine_ls_number_parameters     361
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1858
_refine_ls_wR_factor_gt          0.1677
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.179
_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 0.49953(6) 0.00126(5) 0.24389(3) 0.0389(2) Uani 1 1 d . . .
C1 C 0.6363(10) 0.2563(9) 0.2461(5) 0.0560(15) Uani 1 1 d U . .
C2 C 0.6847(13) 0.3959(9) 0.2518(6) 0.0707(18) Uani 1 1 d U . .
H2A H 0.6192 0.4494 0.2893 0.085 Uiso 1 1 calc R . .
H2B H 0.7955 0.4162 0.2723 0.085 Uiso 1 1 calc R . .
C3 C 0.6708(15) 0.4328(11) 0.1792(7) 0.089(2) Uani 1 1 d U . .
H3A H 0.5578 0.4207 0.1621 0.106 Uiso 1 1 calc R . .
H3B H 0.7030 0.5244 0.1920 0.106 Uiso 1 1 calc R . .
C4 C 0.7578(17) 0.3696(12) 0.1146(7) 0.104(2) Uani 1 1 d U . .
H4A H 0.7216 0.2785 0.0985 0.125 Uiso 1 1 calc R . .
H4B H 0.8709 0.3781 0.1310 0.125 Uiso 1 1 calc R . .
C5 C 0.7380(16) 0.4257(12) 0.0397(7) 0.102(2) Uani 1 1 d U . .
H5A H 0.6250 0.4280 0.0262 0.123 Uiso 1 1 calc R . .
H5B H 0.7900 0.5125 0.0519 0.123 Uiso 1 1 calc R . .
C6 C 0.8170(16) 0.3354(12) -0.0286(7) 0.097(2) Uani 1 1 d U . .
H6A H 0.9207 0.3184 -0.0097 0.116 Uiso 1 1 calc R . .
H6B H 0.7509 0.2539 -0.0456 0.116 Uiso 1 1 calc R . .
C7 C 0.8425(14) 0.3846(11) -0.0993(6) 0.089(2) Uani 1 1 d U . .
H7A H 0.9176 0.4613 -0.0854 0.107 Uiso 1 1 calc R . .
H7B H 0.7413 0.4060 -0.1184 0.107 Uiso 1 1 calc R . .
C8 C 0.9132(12) 0.2710(11) -0.1649(6) 0.084(2) Uani 1 1 d U . .
H8A H 0.9590 0.3051 -0.2045 0.100 Uiso 1 1 calc R . .
H8B H 0.9975 0.2347 -0.1418 0.100 Uiso 1 1 calc R . .
C9 C 0.7790(11) 0.1682(10) -0.2008(5) 0.0605(15) Uani 1 1 d U . .
C10 C 0.6103(12) -0.2076(8) 0.0837(5) 0.063(3) Uani 1 1 d . . .
H10A H 0.5823 -0.2778 0.1018 0.076 Uiso 1 1 calc R . .
C11 C 0.6838(12) -0.2135(9) 0.0166(6) 0.068(3) Uani 1 1 d . . .
H11A H 0.7156 -0.2868 -0.0189 0.082 Uiso 1 1 calc R . .
C12 C 0.6417(9) -0.0175(7) 0.0763(4) 0.0420(17) Uani 1 1 d . . .
H12A H 0.6416 0.0716 0.0881 0.050 Uiso 1 1 calc R . .
C13 C 0.7826(9) -0.0466(9) -0.0471(4) 0.049(2) Uani 1 1 d . . .
H13A H 0.7465 0.0361 -0.0471 0.059 Uiso 1 1 calc R . .
H13B H 0.7525 -0.1071 -0.0978 0.059 Uiso 1 1 calc R . .
C14 C 0.9597(11) -0.0331(14) -0.0347(5) 0.092(4) Uani 1 1 d . . .
H14A H 0.9931 -0.1199 -0.0480 0.111 Uiso 1 1 calc R . .
H14B H 1.0014 0.0054 -0.0732 0.111 Uiso 1 1 calc R . .
C15 C 0.5025(10) 0.0952(8) 0.4343(5) 0.050(2) Uani 1 1 d . . .
H15A H 0.5664 0.0304 0.4377 0.060 Uiso 1 1 calc R . .
C16 C 0.4643(10) 0.1920(8) 0.4956(5) 0.054(2) Uani 1 1 d . . .
H16A H 0.4967 0.2064 0.5476 0.065 Uiso 1 1 calc R . .
C17 C 0.3542(9) 0.2092(8) 0.3879(5) 0.0447(18) Uani 1 1 d . . .
H17A H 0.2953 0.2400 0.3534 0.054 Uiso 1 1 calc R . .
C18 C 0.3139(9) 0.3875(8) 0.5065(5) 0.053(2) Uani 1 1 d . . .
H18A H 0.2585 0.3790 0.5515 0.064 Uiso 1 1 calc R . .
H18B H 0.2380 0.4129 0.4729 0.064 Uiso 1 1 calc R . .
C19 C 0.4524(10) 0.4910(8) 0.5328(5) 0.055(2) Uani 1 1 d . . .
H19A H 0.4105 0.5720 0.5592 0.066 Uiso 1 1 calc R . .
H19B H 0.5232 0.4687 0.5698 0.066 Uiso 1 1 calc R . .
C20 C 0.6971(9) -0.2176(7) 0.2988(4) 0.0453(17) Uani 1 1 d U . .
H20A H 0.6129 -0.2816 0.2805 0.054 Uiso 1 1 calc R . .
C21 C 0.8366(9) -0.2326(8) 0.3348(4) 0.0452(16) Uani 1 1 d U . .
H21A H 0.8652 -0.3068 0.3458 0.054 Uiso 1 1 calc R . .
C22 C 0.8416(9) -0.0390(8) 0.3254(4) 0.0464(17) Uani 1 1 d U . .
H22A H 0.8775 0.0457 0.3289 0.056 Uiso 1 1 calc R . .
C23 C 1.0780(9) -0.0820(9) 0.3986(5) 0.0556(19) Uani 1 1 d U . .
H23A H 1.1430 -0.1546 0.3860 0.067 Uiso 1 1 calc R . .
H23B H 1.1364 -0.0110 0.3857 0.067 Uiso 1 1 calc R . .
C24 C 1.0537(11) -0.0443(12) 0.4814(6) 0.088(3) Uani 1 1 d U . .
H24A H 1.0238 -0.1235 0.4940 0.105 Uiso 1 1 calc R . .
H24B H 1.1587 -0.0118 0.5072 0.105 Uiso 1 1 calc R . .
O1 O 0.7284(7) 0.1945(6) 0.2747(4) 0.0625(14) Uani 1 1 d U . .
O2 O 0.5013(6) 0.2064(5) 0.2143(3) 0.0543(13) Uani 1 1 d U . .
O3 O 0.7811(6) 0.0541(6) -0.1982(3) 0.0571(13) Uani 1 1 d U . .
O4 O 0.6596(7) 0.2030(6) -0.2310(4) 0.0610(14) Uani 1 1 d U . .
N1 N 0.5842(7) -0.0842(6) 0.1201(3) 0.0415(15) Uani 1 1 d . . .
N2 N 0.7011(7) -0.0913(6) 0.0121(3) 0.0409(15) Uani 1 1 d . . .
N3 N 0.4343(7) 0.1061(6) 0.3672(4) 0.0421(15) Uani 1 1 d . . .
N4 N 0.3681(7) 0.2646(6) 0.4654(4) 0.0436(15) Uani 1 1 d . . .
N5 N 0.6987(7) -0.0960(6) 0.2933(3) 0.0426(14) Uani 1 1 d U . .
N6 N 0.9261(7) -0.1174(6) 0.3516(4) 0.0432(13) Uani 1 1 d U . .
O1W O 0.6930(8) 0.3917(7) -0.3112(4) 0.079(2) Uani 1 1 d . . .
H1WB H 0.6708 0.3663 -0.2720 0.118 Uiso 1 1 d RD . .
H1WA H 0.7380 0.4680 -0.2941 0.118 Uiso 1 1 d RD . .
O2W O 1.0696(8) -0.4154(7) 0.4164(4) 0.082(2) Uani 1 1 d . . .
H2WA H 1.1488 -0.4257 0.3875 0.123 Uiso 1 1 d RD . .
H2WB H 1.0876 -0.3751 0.4644 0.123 Uiso 1 1 d RD . .
O3W O 0.9189(9) 0.3415(7) 0.4196(4) 0.089(2) Uani 1 1 d . . .
H3WA H 0.9604 0.3776 0.3879 0.134 Uiso 1 1 d RD . .
H3WB H 0.8663 0.2990 0.3777 0.134 Uiso 1 1 d RD . .
O4W O 0.9471(8) -0.1702(7) -0.2371(5) 0.097(3) Uani 1 1 d . . .
H4WA H 1.0476 -0.1636 -0.2431 0.146 Uiso 1 1 d RD . .
H4WB H 0.9244 -0.0924 -0.2210 0.146 Uiso 1 1 d RD . .
O5W O 0.2509(8) 0.3591(7) 0.2061(5) 0.100(3) Uani 1 1 d . . .
H5WA H 0.2433 0.3586 0.2530 0.150 Uiso 1 1 d RD . .
H5WB H 0.3472 0.3387 0.2026 0.150 Uiso 1 1 d RD . .


_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 N3 2.290(6) . ?
Cd1 N1 2.312(6) . ?
Cd1 N5 2.321(6) . ?
Cd1 O3 2.429(5) 2_655 ?
Cd1 O2 2.438(6) . ?
Cd1 O4 2.447(6) 2_655 ?
Cd1 O1 2.651(6) . ?
Cd1 C9 2.795(9) 2_655 ?
C1 O1 1.249(10) . ?
C1 O2 1.255(10) . ?
C1 C2 1.515(12) . ?
C2 C3 1.477(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.423(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.641(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.539(16) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.533(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.608(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.506(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O4 1.253(11) . ?
C9 O3 1.257(11) . ?
C9 Cd1 2.795(9) 2_655 ?
C10 N1 1.350(10) . ?
C10 C11 1.361(12) . ?
C10 H10A 0.9300 . ?
C11 N2 1.352(11) . ?
C11 H11A 0.9300 . ?
C12 N1 1.298(9) . ?
C12 N2 1.339(9) . ?
C12 H12A 0.9300 . ?
C13 N2 1.461(9) . ?
C13 C14 1.478(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C14 1.372(19) 2_755 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.354(11) . ?
C15 N3 1.359(10) . ?
C15 H15A 0.9300 . ?
C16 N4 1.370(10) . ?
C16 H16A 0.9300 . ?
C17 N3 1.317(10) . ?
C17 N4 1.347(10) . ?
C17 H17A 0.9300 . ?
C18 N4 1.444(9) . ?
C18 C19 1.513(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C19 1.495(15) 2_666 ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N5 1.354(9) . ?
C20 C21 1.358(10) . ?
C20 H20A 0.9300 . ?
C21 N6 1.358(10) . ?
C21 H21A 0.9300 . ?
C22 N6 1.322(9) . ?
C22 N5 1.333(9) . ?
C22 H22A 0.9300 . ?
C23 C24 1.454(13) . ?
C23 N6 1.462(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C24 1.41(2) 2_756 ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
O3 Cd1 2.429(5) 2_655 ?
O4 Cd1 2.447(6) 2_655 ?
O1W H1WB 0.8501 . ?
O1W H1WA 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8499 . ?
O5W H5WA 0.8500 . ?
O5W H5WB 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
N3 Cd1 N1 173.6(2) . . ?
N3 Cd1 N5 90.5(2) . . ?
N1 Cd1 N5 89.8(2) . . ?
N3 Cd1 O3 92.5(2) . 2_655 ?
N1 Cd1 O3 91.7(2) . 2_655 ?
N5 Cd1 O3 136.4(2) . 2_655 ?
N3 Cd1 O2 88.1(2) . . ?
N1 Cd1 O2 86.9(2) . . ?
N5 Cd1 O2 132.12(19) . . ?
O3 Cd1 O2 91.43(19) 2_655 . ?
N3 Cd1 O4 97.3(2) . 2_655 ?
N1 Cd1 O4 89.1(2) . 2_655 ?
N5 Cd1 O4 83.3(2) . 2_655 ?
O3 Cd1 O4 53.2(2) 2_655 2_655 ?
O2 Cd1 O4 144.2(2) . 2_655 ?
N3 Cd1 O1 82.0(2) . . ?
N1 Cd1 O1 91.7(2) . . ?
N5 Cd1 O1 81.8(2) . . ?
O3 Cd1 O1 141.6(2) 2_655 . ?
O2 Cd1 O1 50.65(18) . . ?
O4 Cd1 O1 165.1(2) 2_655 . ?
N3 Cd1 C9 97.5(2) . 2_655 ?
N1 Cd1 C9 88.4(2) . 2_655 ?
N5 Cd1 C9 109.9(3) . 2_655 ?
O3 Cd1 C9 26.7(2) 2_655 2_655 ?
O2 Cd1 C9 117.7(3) . 2_655 ?
O4 Cd1 C9 26.6(2) 2_655 2_655 ?
O1 Cd1 C9 168.3(3) . 2_655 ?
O1 C1 O2 121.5(8) . . ?
O1 C1 C2 119.8(8) . . ?
O2 C1 C2 118.7(8) . . ?
C3 C2 C1 116.8(8) . . ?
C3 C2 H2A 108.1 . . ?
C1 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
C1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C4 C3 C2 119.5(11) . . ?
C4 C3 H3A 107.4 . . ?
C2 C3 H3A 107.4 . . ?
C4 C3 H3B 107.4 . . ?
C2 C3 H3B 107.4 . . ?
H3A C3 H3B 107.0 . . ?
C3 C4 C5 114.0(11) . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C6 C5 C4 107.7(10) . . ?
C6 C5 H5A 110.2 . . ?
C4 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
C4 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C7 C6 C5 116.1(11) . . ?
C7 C6 H6A 108.3 . . ?
C5 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
C5 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C6 C7 C8 107.1(10) . . ?
C6 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
C6 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
C9 C8 C7 108.9(8) . . ?
C9 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
O4 C9 O3 120.7(8) . . ?
O4 C9 C8 116.6(9) . . ?
O3 C9 C8 122.6(10) . . ?
O4 C9 Cd1 61.0(4) . 2_655 ?
O3 C9 Cd1 60.2(4) . 2_655 ?
C8 C9 Cd1 169.7(7) . 2_655 ?
N1 C10 C11 109.7(8) . . ?
N1 C10 H10A 125.2 . . ?
C11 C10 H10A 125.2 . . ?
N2 C11 C10 106.1(8) . . ?
N2 C11 H11A 126.9 . . ?
C10 C11 H11A 126.9 . . ?
N1 C12 N2 112.4(7) . . ?
N1 C12 H12A 123.8 . . ?
N2 C12 H12A 123.8 . . ?
N2 C13 C14 112.9(6) . . ?
N2 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N2 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C14 C13 123.7(13) 2_755 . ?
C14 C14 H14A 106.4 2_755 . ?
C13 C14 H14A 106.4 . . ?
C14 C14 H14B 106.4 2_755 . ?
C13 C14 H14B 106.4 . . ?
H14A C14 H14B 106.5 . . ?
C16 C15 N3 110.4(7) . . ?
C16 C15 H15A 124.8 . . ?
N3 C15 H15A 124.8 . . ?
C15 C16 N4 105.9(7) . . ?
C15 C16 H16A 127.0 . . ?
N4 C16 H16A 127.0 . . ?
N3 C17 N4 111.6(7) . . ?
N3 C17 H17A 124.2 . . ?
N4 C17 H17A 124.2 . . ?
N4 C18 C19 111.7(6) . . ?
N4 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
N4 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C19 C19 C18 113.1(9) 2_666 . ?
C19 C19 H19A 109.0 2_666 . ?
C18 C19 H19A 109.0 . . ?
C19 C19 H19B 109.0 2_666 . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N5 C20 C21 110.0(7) . . ?
N5 C20 H20A 125.0 . . ?
C21 C20 H20A 125.0 . . ?
C20 C21 N6 106.1(7) . . ?
C20 C21 H21A 126.9 . . ?
N6 C21 H21A 126.9 . . ?
N6 C22 N5 111.8(7) . . ?
N6 C22 H22A 124.1 . . ?
N5 C22 H22A 124.1 . . ?
C24 C23 N6 112.2(7) . . ?
C24 C23 H23A 109.2 . . ?
N6 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
N6 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C24 C24 C23 125.1(13) 2_756 . ?
C24 C24 H24A 106.0 2_756 . ?
C23 C24 H24A 106.0 . . ?
C24 C24 H24B 106.0 2_756 . ?
C23 C24 H24B 106.0 . . ?
H24A C24 H24B 106.3 . . ?
C1 O1 Cd1 88.8(5) . . ?
C1 O2 Cd1 98.8(5) . . ?
C9 O3 Cd1 93.1(5) . 2_655 ?
C9 O4 Cd1 92.4(5) . 2_655 ?
C12 N1 C10 105.4(6) . . ?
C12 N1 Cd1 125.2(5) . . ?
C10 N1 Cd1 128.5(5) . . ?
C12 N2 C11 106.4(6) . . ?
C12 N2 C13 126.5(7) . . ?
C11 N2 C13 126.9(7) . . ?
C17 N3 C15 105.4(6) . . ?
C17 N3 Cd1 126.6(5) . . ?
C15 N3 Cd1 126.3(5) . . ?
C17 N4 C16 106.7(7) . . ?
C17 N4 C18 126.1(7) . . ?
C16 N4 C18 126.5(7) . . ?
C22 N5 C20 104.8(6) . . ?
C22 N5 Cd1 125.8(5) . . ?
C20 N5 Cd1 129.4(5) . . ?
C22 N6 C21 107.3(6) . . ?
C22 N6 C23 126.2(7) . . ?
C21 N6 C23 126.1(7) . . ?
H1WB O1W H1WA 107.2 . . ?
H2WA O2W H2WB 118.4 . . ?
H3WA O3W H3WB 79.4 . . ?
H4WA O4W H4WB 103.7 . . ?
H5WA O5W H5WB 95.9 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.113

#=========================END 


