# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_sk2019040508_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc28kkr5
_database_code_depnum_ccdc_archive 'CCDC 2102257'
loop_
_audit_author_name
_audit_author_address
'Bangbo Yan'
;Western Kentucky University 
United States of America
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H7 Cd N3 O2'
_chemical_formula_weight         265.55

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   7.7921(8)
_cell_length_b                   8.5071(5)
_cell_length_c                   11.2218(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     743.87(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    501
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      24.08

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   0.6709
_exptl_transmission_factor_max   0.8931
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.891
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15843
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1707
_reflns_number_gt                1704
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.690
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0125P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 694 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.013(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         1707
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0093
_refine_ls_R_factor_gt           0.0093
_refine_ls_wR_factor_ref         0.0272
_refine_ls_wR_factor_gt          0.0271
_refine_ls_goodness_of_fit_ref   1.533
_refine_ls_restrained_S_all      1.533
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.11267(2) 0.38249(2) 0.07538(2) 0.02142(5) Uani 1 1 d . . . . .
C1 C 0.2576(3) 0.4978(3) 0.32381(18) 0.0232(4) Uani 1 1 d . . . . .
H009 H 0.161610 0.561625 0.333066 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4978(2) 0.3793(2) 0.35917(16) 0.0201(4) Uani 1 1 d . . . . .
C3 C 0.4413(3) 0.3383(3) 0.24804(18) 0.0285(5) Uani 1 1 d . . . . .
H00D H 0.497346 0.270751 0.195789 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6518(3) 0.3175(2) 0.42527(19) 0.0272(4) Uani 1 1 d . . . . .
H00A H 0.744483 0.303838 0.368470 0.033 Uiso 1 1 calc R U . . .
H00B H 0.623486 0.214381 0.456416 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7187(3) 0.4185(2) 0.52859(18) 0.0229(4) Uani 1 1 d . . . . .
H00C H 0.826013 0.371627 0.557022 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7576(3) 0.5861(2) 0.48718(19) 0.0233(4) Uani 1 1 d . . . . .
N1 N 0.2885(2) 0.4133(2) 0.22618(16) 0.0273(4) Uani 1 1 d . . . . .
N2 N 0.3789(2) 0.48122(18) 0.40702(13) 0.0217(3) Uani 1 1 d . . . . .
N3 N 0.5963(3) 0.4199(2) 0.62853(17) 0.0312(4) Uani 1 1 d . . . . .
O1 O 0.8737(2) 0.60374(19) 0.41242(16) 0.0367(4) Uani 1 1 d . . . . .
O2 O 0.6753(2) 0.69798(17) 0.53154(14) 0.0314(3) Uani 1 1 d . . . . .
H1N H 0.650(4) 0.445(3) 0.689(3) 0.040(8) Uiso 1 1 d . . . . .
H2N H 0.560(4) 0.329(4) 0.643(3) 0.050(10) Uiso 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.1931(17) . ?
Cd1 N2 2.2177(15) 2_564 ?
Cd1 O1 2.3777(16) 3_645 ?
Cd1 O2 2.3967(17) 2_564 ?
Cd1 N3 2.415(2) 2_564 ?
Cd1 O2 2.5757(16) 3_645 ?
C1 N1 1.333(3) . ?
C1 N2 1.336(3) . ?
C1 H009 0.9300 . ?
C2 C3 1.367(3) . ?
C2 N2 1.378(2) . ?
C2 C4 1.506(3) . ?
C3 N1 1.373(3) . ?
C3 H00D 0.9300 . ?
C4 C5 1.534(3) . ?
C4 H00A 0.9700 . ?
C4 H00B 0.9700 . ?
C5 N3 1.472(3) . ?
C5 C6 1.530(3) . ?
C5 H00C 0.9800 . ?
C6 O1 1.243(3) . ?
C6 O2 1.252(3) . ?
N3 H1N 0.82(3) . ?
N3 H2N 0.84(3) . ?

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 N2 125.20(7) . 2_564 ?
N1 Cd1 O1 92.68(6) . 3_645 ?
N2 Cd1 O1 124.69(6) 2_564 3_645 ?
N1 Cd1 O2 141.02(6) . 2_564 ?
N2 Cd1 O2 90.12(6) 2_564 2_564 ?
O1 Cd1 O2 76.63(5) 3_645 2_564 ?
N1 Cd1 N3 98.49(7) . 2_564 ?
N2 Cd1 N3 82.32(7) 2_564 2_564 ?
O1 Cd1 N3 135.24(7) 3_645 2_564 ?
O2 Cd1 N3 67.57(7) 2_564 2_564 ?
N1 Cd1 O2 91.79(6) . 3_645 ?
N2 Cd1 O2 84.42(5) 2_564 3_645 ?
O1 Cd1 O2 52.44(5) 3_645 3_645 ?
O2 Cd1 O2 109.32(2) 2_564 3_645 ?
N3 Cd1 O2 166.35(6) 2_564 3_645 ?
N1 C1 N2 112.9(2) . . ?
N1 C1 H009 123.5 . . ?
N2 C1 H009 123.5 . . ?
C3 C2 N2 107.43(17) . . ?
C3 C2 C4 128.09(18) . . ?
N2 C2 C4 124.30(17) . . ?
C2 C3 N1 108.89(18) . . ?
C2 C3 H00D 125.6 . . ?
N1 C3 H00D 125.6 . . ?
C2 C4 C5 116.59(16) . . ?
C2 C4 H00A 108.1 . . ?
C5 C4 H00A 108.1 . . ?
C2 C4 H00B 108.1 . . ?
C5 C4 H00B 108.1 . . ?
H00A C4 H00B 107.3 . . ?
N3 C5 C6 110.62(16) . . ?
N3 C5 C4 111.14(18) . . ?
C6 C5 C4 111.07(17) . . ?
N3 C5 H00C 108.0 . . ?
C6 C5 H00C 108.0 . . ?
C4 C5 H00C 108.0 . . ?
O1 C6 O2 123.3(2) . . ?
O1 C6 C5 117.53(19) . . ?
O2 C6 C5 119.10(18) . . ?
C1 N1 C3 105.11(18) . . ?
C1 N1 Cd1 125.86(15) . . ?
C3 N1 Cd1 128.64(14) . . ?
C1 N2 C2 105.64(16) . . ?
C1 N2 Cd1 124.13(14) . 2_565 ?
C2 N2 Cd1 129.89(13) . 2_565 ?
C5 N3 Cd1 104.73(12) . 2_565 ?
C5 N3 H1N 108(2) . . ?
Cd1 N3 H1N 111(2) 2_565 . ?
C5 N3 H2N 111(2) . . ?
Cd1 N3 H2N 117(2) 2_565 . ?
H1N N3 H2N 105(3) . . ?
C6 O1 Cd1 96.57(13) . 3_655 ?
C6 O2 Cd1 110.15(13) . 2_565 ?
C6 O2 Cd1 87.09(13) . 3_655 ?
Cd1 O2 Cd1 150.49(8) 2_565 3_655 ?

_refine_diff_density_max         0.209
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_Cr23051202Rep2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2290655'
loop_
_audit_author_name
_audit_author_address
'Bangbo Yan'
;Western Kentucky University 
United States of America
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H14 Cd2 N6 O4'
_chemical_formula_weight         531.09

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   8.13520(10)
_cell_length_b                   10.7178(2)
_cell_length_c                   8.41520(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.4940(10)
_cell_angle_gamma                90
_cell_volume                     733.706(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8148
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      32.34

_exptl_crystal_description       sheet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.932
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7062
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32922
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.420
_diffrn_reflns_theta_max         32.449
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5292
_reflns_number_gt                4822
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2129 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.023(14)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         5292
_refine_ls_number_parameters     217
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0443
_refine_ls_wR_factor_gt          0.0422
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.5926(3) 0.5855(3) 0.7238(3) 0.0213(6) Uani 1 1 d . . . . .
O1 O 0.3652(3) 0.5033(3) 0.6238(4) 0.0263(7) Uani 1 1 d . . . . .
C6 C 0.4939(5) 0.5677(4) 0.6104(5) 0.0165(8) Uani 1 1 d . . . . .
C1 C 0.5284(5) 0.6222(4) 0.4467(5) 0.0193(8) Uani 1 1 d . . . . .
H1 H 0.424664 0.652464 0.400985 0.023 Uiso 1 1 calc R U . . .
Cd1 Cd 1.14909(3) 0.17894(2) 0.35559(4) 0.01857(7) Uani 1 1 d . . . . .
Cd2 Cd 0.61997(3) -0.04296(2) 0.11020(4) 0.01749(6) Uani 1 1 d . . . . .
O3 O 1.1964(4) 0.3045(3) 0.1161(4) 0.0232(6) Uani 1 1 d . . . . .
O4 O 1.1787(4) 0.3140(3) -0.1453(4) 0.0257(7) Uani 1 1 d . . . . .
N1 N 0.9547(4) 0.3169(4) 0.4163(5) 0.0262(9) Uani 1 1 d . . . . .
N2 N 0.8672(4) 0.5059(3) 0.4910(4) 0.0219(8) Uani 1 1 d . . . . .
N3 N 0.6437(4) 0.7289(3) 0.4606(5) 0.0241(8) Uani 1 1 d . . . . .
H3A H 0.589840 0.796579 0.492659 0.029 Uiso 1 1 calc R U . . .
H3B H 0.687773 0.745181 0.366420 0.029 Uiso 1 1 calc R U . . .
N4 N 0.5788(4) 0.3227(3) -0.0790(5) 0.0228(8) Uani 1 1 d . . . . .
N5 N 0.6700(4) 0.1356(3) -0.0060(4) 0.0179(7) Uani 1 1 d . . . . .
N6 N 1.0172(4) 0.0895(3) 0.1349(4) 0.0198(7) Uani 1 1 d . . . . .
H6A H 1.029751 0.007125 0.140868 0.024 Uiso 1 1 calc R U . . .
H6B H 0.910158 0.105331 0.142086 0.024 Uiso 1 1 calc R U . . .
C2 C 0.5980(5) 0.5222(4) 0.3367(5) 0.0218(9) Uani 1 1 d . . . . .
H2A H 0.512676 0.460765 0.317332 0.026 Uiso 1 1 calc R U . . .
H2B H 0.622362 0.561226 0.235545 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7500(4) 0.4544(5) 0.3926(5) 0.0190(7) Uani 1 1 d . . . . .
C4 C 0.8045(6) 0.3393(5) 0.3470(6) 0.0296(11) Uani 1 1 d . . . . .
H4 H 0.748488 0.284838 0.279618 0.035 Uiso 1 1 calc R U . . .
C5 C 0.9846(5) 0.4191(4) 0.5004(6) 0.0227(9) Uani 1 1 d . . . . .
H5 H 1.079723 0.429465 0.561018 0.027 Uiso 1 1 calc R U . . .
C7 C 1.0727(4) 0.1306(4) -0.0242(5) 0.0165(8) Uani 1 1 d . . . . .
H7 H 1.160558 0.073143 -0.054871 0.020 Uiso 1 1 calc R U . . .
C8 C 0.9383(4) 0.1190(4) -0.1527(5) 0.0178(8) Uani 1 1 d . . . . .
H8A H 0.979564 0.152415 -0.251793 0.021 Uiso 1 1 calc R U . . .
H8B H 0.913665 0.031376 -0.169465 0.021 Uiso 1 1 calc R U . . .
C9 C 0.7831(4) 0.1861(4) -0.1104(4) 0.0156(7) Uani 1 1 d . . . . .
C10 C 0.7265(5) 0.3004(4) -0.1554(5) 0.0199(9) Uani 1 1 d . . . . .
H10 H 0.778125 0.354422 -0.225614 0.024 Uiso 1 1 calc R U . . .
C11 C 0.5524(5) 0.2224(4) 0.0065(5) 0.0219(9) Uani 1 1 d . . . . .
H11 H 0.460308 0.212422 0.070076 0.026 Uiso 1 1 calc R U . . .
C12 C 1.1515(4) 0.2604(4) -0.0140(5) 0.0176(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
O2 C6 1.256(5) . ?
O2 Cd1 2.426(3) 2_756 ?
O2 Cd2 2.623(3) 2_656 ?
O1 C6 1.260(5) . ?
O1 Cd2 2.295(3) 2_656 ?
C6 C1 1.525(6) . ?
C1 N3 1.484(5) . ?
C1 C2 1.528(6) . ?
C1 H1 0.9800 . ?
Cd1 N1 2.228(4) . ?
Cd1 N2 2.264(4) 2_746 ?
Cd1 N3 2.340(4) 2_746 ?
Cd1 N6 2.342(4) . ?
Cd1 O3 2.456(3) . ?
Cd2 N4 2.179(3) 2_645 ?
Cd2 N5 2.189(3) . ?
Cd2 O4 2.261(3) 2_745 ?
O3 C12 1.244(5) . ?
O4 C12 1.267(5) . ?
N1 C5 1.325(6) . ?
N1 C4 1.371(6) . ?
N2 C5 1.335(5) . ?
N2 C3 1.373(5) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N4 C11 1.313(5) . ?
N4 C10 1.389(5) . ?
N5 C11 1.339(5) . ?
N5 C9 1.387(5) . ?
N6 C7 1.483(5) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
C2 C3 1.506(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.367(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C7 C12 1.534(5) . ?
C7 C8 1.537(6) . ?
C7 H7 0.9800 . ?
C8 C9 1.498(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.362(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?

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
C6 O2 Cd1 113.8(2) . 2_756 ?
C6 O2 Cd2 84.5(2) . 2_656 ?
Cd1 O2 Cd2 159.99(13) 2_756 2_656 ?
C6 O1 Cd2 99.7(3) . 2_656 ?
O2 C6 O1 122.8(4) . . ?
O2 C6 C1 120.4(3) . . ?
O1 C6 C1 116.7(4) . . ?
N3 C1 C6 110.2(4) . . ?
N3 C1 C2 110.6(3) . . ?
C6 C1 C2 110.6(3) . . ?
N3 C1 H1 108.5 . . ?
C6 C1 H1 108.5 . . ?
C2 C1 H1 108.5 . . ?
N1 Cd1 N2 111.58(14) . 2_746 ?
N1 Cd1 N3 101.84(13) . 2_746 ?
N2 Cd1 N3 81.73(13) 2_746 2_746 ?
N1 Cd1 N6 97.61(14) . . ?
N2 Cd1 N6 95.05(13) 2_746 . ?
N3 Cd1 N6 160.10(12) 2_746 . ?
N1 Cd1 O2 162.78(12) . 2_746 ?
N2 Cd1 O2 82.76(12) 2_746 2_746 ?
N3 Cd1 O2 69.86(11) 2_746 2_746 ?
N6 Cd1 O2 90.27(11) . 2_746 ?
N1 Cd1 O3 86.63(13) . . ?
N2 Cd1 O3 157.94(12) 2_746 . ?
N3 Cd1 O3 107.44(12) 2_746 . ?
N6 Cd1 O3 69.36(11) . . ?
O2 Cd1 O3 81.84(10) 2_746 . ?
N4 Cd2 N5 131.64(14) 2_645 . ?
N4 Cd2 O4 95.97(13) 2_645 2_745 ?
N5 Cd2 O4 120.92(11) . 2_745 ?
N4 Cd2 O1 107.04(12) 2_645 2_646 ?
N5 Cd2 O1 103.79(13) . 2_646 ?
O4 Cd2 O1 89.26(11) 2_745 2_646 ?
N4 Cd2 O2 85.36(11) 2_645 2_646 ?
N5 Cd2 O2 84.55(11) . 2_646 ?
O4 Cd2 O2 140.04(11) 2_745 2_646 ?
O1 Cd2 O2 52.86(9) 2_646 2_646 ?
C12 O3 Cd1 117.8(3) . . ?
C12 O4 Cd2 109.0(3) . 2_755 ?
C5 N1 C4 104.0(4) . . ?
C5 N1 Cd1 122.9(3) . . ?
C4 N1 Cd1 130.6(3) . . ?
C5 N2 C3 104.3(4) . . ?
C5 N2 Cd1 125.6(3) . 2_756 ?
C3 N2 Cd1 129.0(3) . 2_756 ?
C1 N3 Cd1 109.1(2) . 2_756 ?
C1 N3 H3A 109.9 . . ?
Cd1 N3 H3A 109.9 2_756 . ?
C1 N3 H3B 109.9 . . ?
Cd1 N3 H3B 109.9 2_756 . ?
H3A N3 H3B 108.3 . . ?
C11 N4 C10 105.0(3) . . ?
C11 N4 Cd2 118.9(3) . 2_655 ?
C10 N4 Cd2 134.6(3) . 2_655 ?
C11 N5 C9 104.9(3) . . ?
C11 N5 Cd2 115.8(2) . . ?
C9 N5 Cd2 138.6(3) . . ?
C7 N6 Cd1 116.9(2) . . ?
C7 N6 H6A 108.1 . . ?
Cd1 N6 H6A 108.1 . . ?
C7 N6 H6B 108.1 . . ?
Cd1 N6 H6B 108.1 . . ?
H6A N6 H6B 107.3 . . ?
C3 C2 C1 117.2(4) . . ?
C3 C2 H2A 108.0 . . ?
C1 C2 H2A 108.0 . . ?
C3 C2 H2B 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.2 . . ?
C4 C3 N2 107.9(4) . . ?
C4 C3 C2 127.9(4) . . ?
N2 C3 C2 123.9(4) . . ?
C3 C4 N1 109.2(4) . . ?
C3 C4 H4 125.4 . . ?
N1 C4 H4 125.4 . . ?
N1 C5 N2 114.6(4) . . ?
N1 C5 H5 122.7 . . ?
N2 C5 H5 122.7 . . ?
N6 C7 C12 110.4(3) . . ?
N6 C7 C8 113.0(3) . . ?
C12 C7 C8 114.0(3) . . ?
N6 C7 H7 106.2 . . ?
C12 C7 H7 106.2 . . ?
C8 C7 H7 106.2 . . ?
C9 C8 C7 112.9(3) . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 N5 107.6(3) . . ?
C10 C9 C8 130.5(4) . . ?
N5 C9 C8 121.9(4) . . ?
C9 C10 N4 108.5(4) . . ?
C9 C10 H10 125.7 . . ?
N4 C10 H10 125.7 . . ?
N4 C11 N5 113.9(3) . . ?
N4 C11 H11 123.1 . . ?
N5 C11 H11 123.1 . . ?
O3 C12 O4 122.9(4) . . ?
O3 C12 C7 120.9(4) . . ?
O4 C12 C7 116.0(4) . . ?

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.108



