# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_CD5NCL_a
_database_code_depnum_ccdc_archive 'CCDC 1887479'
loop_
_audit_author_name
_audit_author_address
'Basudeb Dutta'
;Jadavpur University,Aliah UnIversity
India
;
_audit_update_record             
;
2018-12-27 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H11 Cd Cl N2 O7'
_chemical_formula_weight         467.11

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8063(3)
_cell_length_b                   9.7610(4)
_cell_length_c                   11.7162(5)
_cell_angle_alpha                83.121(2)
_cell_angle_beta                 79.771(2)
_cell_angle_gamma                69.765(2)
_cell_volume                     822.68(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      26.76

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_F_000             460.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    1.530
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_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            12084
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.770
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2887
_reflns_number_gt                2789
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0304P)²+0.8503P] 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_number_reflns         2872
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0579
_refine_ls_wR_factor_gt          0.0575
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.025
_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
Cd01 Cd 0.51552(2) 0.19875(2) 0.45572(2) 0.03010(8) Uani 1 1 d . . . . .
Cl02 Cl 0.58645(19) 0.20001(15) 1.02614(8) 0.0884(4) Uani 1 1 d . . . . .
O3 O -0.2897(3) 0.9177(2) 0.47685(17) 0.0403(5) Uani 1 1 d . . . . .
O2 O 0.2824(3) 0.4603(2) 0.47142(17) 0.0410(4) Uani 1 1 d . . . . .
O4 O -0.3066(3) 1.0519(2) 0.31124(19) 0.0472(5) Uani 1 1 d . . . . .
O1 O 0.3415(3) 0.3304(2) 0.31971(18) 0.0501(5) Uani 1 1 d . . . . .
O7 O 0.7414(3) 0.3076(3) 0.4147(2) 0.0541(6) Uani 1 1 d . . . . .
N1 N 0.5496(3) 0.1998(2) 0.64791(19) 0.0346(5) Uani 1 1 d . . . . .
O5 O 0.1376(4) 0.5768(3) -0.04396(19) 0.0685(7) Uani 1 1 d . . . . .
C1 C 0.1297(3) 0.5701(3) 0.3076(2) 0.0291(5) Uani 1 1 d . . . . .
C6 C 0.0057(3) 0.6898(3) 0.3653(2) 0.0285(5) Uani 1 1 d . . . . .
H6 H -0.000824 0.691433 0.445141 0.034 Uiso 1 1 calc R U . . .
C5 C -0.1084(3) 0.8070(3) 0.3049(2) 0.0281(5) Uani 1 1 d . . . . .
C2 C 0.1340(3) 0.5651(3) 0.1892(2) 0.0332(6) Uani 1 1 d . . . . .
H2 H 0.212432 0.484151 0.149812 0.040 Uiso 1 1 calc R U . . .
N2 N 0.0223(4) 0.6776(3) 0.0064(2) 0.0530(7) Uani 1 1 d . . . . .
C3 C 0.0188(4) 0.6833(3) 0.1313(2) 0.0347(6) Uani 1 1 d . . . . .
C7 C 0.2595(3) 0.4454(3) 0.3708(2) 0.0335(6) Uani 1 1 d . . . . .
C4 C -0.1005(3) 0.8054(3) 0.1866(2) 0.0339(6) Uani 1 1 d . . . . .
H4 H -0.173555 0.884708 0.144995 0.041 Uiso 1 1 calc R U . . .
C8 C -0.2438(3) 0.9347(3) 0.3683(2) 0.0342(6) Uani 1 1 d . . . . .
O6 O -0.0924(5) 0.7724(4) -0.0413(2) 0.1024(13) Uani 1 1 d . . . . .
C9 C 0.4718(4) 0.3211(3) 0.7060(3) 0.0418(6) Uani 1 1 d . . . . .
H9 H 0.407954 0.406670 0.666206 0.050 Uiso 1 1 calc R U . . .
C10 C 0.4810(4) 0.3261(4) 0.8215(3) 0.0501(8) Uani 1 1 d . . . . .
H10 H 0.425012 0.412891 0.858897 0.060 Uiso 1 1 calc R U . . .
C13 C 0.6403(5) 0.0795(4) 0.7070(3) 0.0538(8) Uani 1 1 d . . . . .
H13 H 0.696129 -0.006114 0.668124 0.065 Uiso 1 1 calc R U . . .
C11 C 0.5747(5) 0.1999(4) 0.8800(3) 0.0508(8) Uani 1 1 d . . . . .
C14 C 0.8908(6) 0.2820(5) 0.3242(4) 0.0794(12) Uani 1 1 d . . . . .
H14A H 0.995133 0.205012 0.349059 0.119 Uiso 1 1 calc R U . . .
H14B H 0.921858 0.369651 0.303905 0.119 Uiso 1 1 calc R U . . .
H14C H 0.857468 0.253874 0.257778 0.119 Uiso 1 1 calc R U . . .
C12 C 0.6562(6) 0.0747(4) 0.8230(3) 0.0634(10) Uani 1 1 d . . . . .
H12 H 0.720915 -0.011908 0.861218 0.076 Uiso 1 1 calc R U . . .
H1A H 0.736(5) 0.370(4) 0.451(3) 0.047(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
Cd01 O1 2.260(2) . ?
Cd01 O4 2.2845(19) 1_645 ?
Cd01 N1 2.316(2) . ?
Cd01 O7 2.312(2) . ?
Cd01 O3 2.388(2) 2_566 ?
Cd01 O2 2.5771(19) . ?
Cd01 O3 2.643(2) 1_645 ?
Cl02 C11 1.731(3) . ?
O3 C8 1.266(3) . ?
O2 C7 1.256(3) . ?
O4 C8 1.241(3) . ?
O1 C7 1.247(3) . ?
O7 C14 1.403(4) . ?
O7 H1A 0.76(4) . ?
N1 C13 1.328(4) . ?
N1 C9 1.335(4) . ?
O5 N2 1.210(3) . ?
C1 C2 1.388(4) . ?
C1 C6 1.390(3) . ?
C1 C7 1.502(3) . ?
C6 C5 1.388(3) . ?
C6 H6 0.9300 . ?
C5 C4 1.378(4) . ?
C5 C8 1.501(3) . ?
C2 C3 1.383(4) . ?
C2 H2 0.9300 . ?
N2 O6 1.205(4) . ?
N2 C3 1.465(4) . ?
C3 C4 1.383(4) . ?
C4 H4 0.9300 . ?
C9 C10 1.376(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(5) . ?
C10 H10 0.9300 . ?
C13 C12 1.380(5) . ?
C13 H13 0.9300 . ?
C11 C12 1.360(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12 H12 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
O1 Cd01 O4 86.80(7) . 1_645 ?
O1 Cd01 N1 141.54(7) . . ?
O4 Cd01 N1 131.38(7) 1_645 . ?
O1 Cd01 O7 97.06(9) . . ?
O4 Cd01 O7 83.55(8) 1_645 . ?
N1 Cd01 O7 84.94(8) . . ?
O1 Cd01 O3 89.22(8) . 2_566 ?
O4 Cd01 O3 100.65(7) 1_645 2_566 ?
N1 Cd01 O3 87.79(7) . 2_566 ?
O7 Cd01 O3 172.67(8) . 2_566 ?
O1 Cd01 O2 53.53(6) . . ?
O4 Cd01 O2 137.30(7) 1_645 . ?
N1 Cd01 O2 88.52(7) . . ?
O7 Cd01 O2 86.22(8) . . ?
O3 Cd01 O2 94.53(7) 2_566 . ?
O1 Cd01 O3 131.38(6) . 1_645 ?
O4 Cd01 O3 52.54(7) 1_645 1_645 ?
N1 Cd01 O3 84.68(7) . 1_645 ?
O7 Cd01 O3 102.57(8) . 1_645 ?
O3 Cd01 O3 75.78(7) 2_566 1_645 ?
O2 Cd01 O3 168.33(6) . 1_645 ?
C8 O3 Cd01 118.22(16) . 2_566 ?
C8 O3 Cd01 83.43(16) . 1_465 ?
Cd01 O3 Cd01 104.22(7) 2_566 1_465 ?
C7 O2 Cd01 84.37(15) . . ?
C8 O4 Cd01 100.80(17) . 1_465 ?
C7 O1 Cd01 99.42(16) . . ?
C14 O7 Cd01 128.6(2) . . ?
C14 O7 H1A 112(3) . . ?
Cd01 O7 H1A 120(3) . . ?
C13 N1 C9 116.8(3) . . ?
C13 N1 Cd01 122.01(19) . . ?
C9 N1 Cd01 121.13(18) . . ?
C2 C1 C6 119.6(2) . . ?
C2 C1 C7 119.0(2) . . ?
C6 C1 C7 121.4(2) . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 C8 119.6(2) . . ?
C6 C5 C8 120.3(2) . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
O6 N2 O5 122.8(3) . . ?
O6 N2 C3 118.4(2) . . ?
O5 N2 C3 118.9(2) . . ?
C2 C3 C4 122.6(2) . . ?
C2 C3 N2 118.5(2) . . ?
C4 C3 N2 118.9(2) . . ?
O1 C7 O2 122.7(2) . . ?
O1 C7 C1 117.8(2) . . ?
O2 C7 C1 119.5(2) . . ?
C5 C4 C3 118.4(2) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
O4 C8 O3 123.1(2) . . ?
O4 C8 C5 118.2(2) . . ?
O3 C8 C5 118.7(2) . . ?
N1 C9 C10 123.5(3) . . ?
N1 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
N1 C13 C12 123.6(3) . . ?
N1 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 Cl02 120.4(3) . . ?
C10 C11 Cl02 119.9(3) . . ?
O7 C14 H14A 109.5 . . ?
O7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12 C13 118.3(3) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?

_refine_diff_density_max         0.644
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_bdcd_a
_database_code_depnum_ccdc_archive 'CCDC 1887483'
loop_
_audit_author_name
_audit_author_address
'Basudeb Dutta'
;Jadavpur University,Aliah UnIversity
India
;
_audit_update_record             
;
2018-12-27 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H18 Cd N3 O11'
_chemical_formula_weight         612.80

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6232(10)
_cell_length_b                   9.9666(13)
_cell_length_c                   16.928(2)
_cell_angle_alpha                89.741(4)
_cell_angle_beta                 84.003(4)
_cell_angle_gamma                69.226(3)
_cell_volume                     1195.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9753
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.76

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_F_000             614.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.099
_exptl_absorpt_coefficient_mu    0.981
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(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            27309
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.075
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             4024
_reflns_number_gt                3999
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0001P)²+59.9715P] 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_number_reflns         4024
_refine_ls_number_parameters     336
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.1201
_refine_ls_wR_factor_ref         0.3090
_refine_ls_wR_factor_gt          0.3090
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.98475(15) 0.20590(11) 0.53019(6) 0.0248(4) Uani 1 1 d . . . . .
O5 O 0.7612(16) 0.4636(11) 0.5247(6) 0.036(3) Uani 1 1 d . . . . .
O3 O 0.2052(16) 0.9230(12) 0.5126(7) 0.037(3) Uani 1 1 d . . . . .
O6 O 0.7473(16) 0.3307(12) 0.6281(7) 0.041(3) Uani 1 1 d . . . . .
O4 O 0.1060(19) 1.0532(12) 0.6249(7) 0.049(3) Uani 1 1 d . . . . .
C15 C 0.301(2) 0.8101(14) 0.6326(9) 0.028(3) Uani 1 1 d . . . . .
C16 C 0.252(2) 0.8088(16) 0.7139(8) 0.031(3) Uani 1 1 d . . . . .
H16 H 0.163502 0.889494 0.740915 0.038 Uiso 1 1 calc R U . . .
C18 C 0.335(2) 0.6880(18) 0.7529(9) 0.035(3) Uani 1 1 d . . . . .
C17 C 0.477(2) 0.5664(17) 0.7152(9) 0.032(3) Uani 1 1 d . . . . .
H17 H 0.532121 0.484571 0.743465 0.038 Uiso 1 1 calc R U . . .
O1 O 0.153(2) 0.7835(18) 0.8694(8) 0.072(5) Uani 1 1 d . . . . .
C5 C 1.017(2) 0.3498(18) 0.3650(9) 0.036(4) Uani 1 1 d . . . . .
H5 H 0.927270 0.427547 0.393854 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4557(19) 0.6856(14) 0.5938(8) 0.022(3) Uani 1 1 d . U . . .
C12 C 0.691(2) 0.4484(16) 0.5938(9) 0.032(3) Uani 1 1 d . . . . .
C19 C 0.199(2) 0.9377(16) 0.5871(9) 0.030(3) Uani 1 1 d . . . . .
C4 C 1.079(2) 0.3690(17) 0.2845(9) 0.038(4) Uani 1 1 d . . . . .
H4 H 1.027824 0.457340 0.261491 0.045 Uiso 1 1 calc R U . . .
C1 C 1.230(2) 0.117(2) 0.3615(10) 0.042(4) Uani 1 1 d . . . . .
H1 H 1.289847 0.034621 0.388068 0.051 Uiso 1 1 calc R U . . .
N1 N 0.269(2) 0.6778(18) 0.8372(9) 0.050(4) Uani 1 1 d . . . . .
C13 C 0.534(2) 0.5715(17) 0.6348(8) 0.029(3) Uani 1 1 d . . . . .
C2 C 1.294(3) 0.1302(19) 0.2797(10) 0.044(4) Uani 1 1 d . . . . .
H2 H 1.388701 0.052745 0.252752 0.052 Uiso 1 1 calc R U . . .
O2 O 0.337(3) 0.5639(18) 0.8687(9) 0.088(6) Uani 1 1 d . . . . .
C3 C 1.216(3) 0.2554(19) 0.2409(10) 0.040(4) Uani 1 1 d . . . . .
C9 C 1.397(4) 0.302(3) -0.0026(13) 0.079(8) Uani 1 1 d . . . . .
H9 H 1.440778 0.314777 -0.054494 0.095 Uiso 1 1 calc R U . . .
C6 C 1.284(3) 0.271(2) 0.1555(10) 0.046(4) Uani 1 1 d . . . . .
C7 C 1.423(4) 0.165(2) 0.1149(12) 0.065(6) Uani 1 1 d . . . . .
H7 H 1.483614 0.080838 0.140467 0.078 Uiso 1 1 calc R U . . .
C11 C 1.190(4) 0.396(3) 0.1158(13) 0.077(7) Uani 1 1 d . . . . .
H11 H 1.086986 0.468093 0.142530 0.092 Uiso 1 1 calc R U . . .
C8 C 1.480(4) 0.177(3) 0.0340(13) 0.082(8) Uani 1 1 d . . . . .
H8 H 1.572536 0.099921 0.005887 0.098 Uiso 1 1 calc R U . . .
C10 C 1.246(5) 0.411(3) 0.0394(14) 0.098(10) Uani 1 1 d . . . . .
H10 H 1.184661 0.495625 0.014237 0.118 Uiso 1 1 calc R U . . .
N3 N 0.009(3) 0.817(2) 0.1548(11) 0.070(5) Uani 1 1 d . . . . .
O12 O -0.284(4) 0.802(3) 0.1887(12) 0.135(10) Uani 1 1 d . . . . .
C20 C -0.127(5) 0.796(4) 0.2059(16) 0.093(10) Uani 1 1 d . . . . .
H20 H -0.100827 0.774118 0.257905 0.112 Uiso 1 1 calc R U . . .
C21 C -0.023(6) 0.844(4) 0.0729(16) 0.114(12) Uani 1 1 d . . . . .
H21A H -0.156578 0.878694 0.068710 0.170 Uiso 1 1 calc R U . . .
H21B H 0.036384 0.755998 0.041620 0.170 Uiso 1 1 calc R U . . .
H21C H 0.028636 0.913940 0.053693 0.170 Uiso 1 1 calc R U . . .
C22 C 0.180(4) 0.830(5) 0.184(2) 0.127(15) Uani 1 1 d . . . . .
H22A H 0.188853 0.920947 0.169234 0.190 Uiso 1 1 calc R U . . .
H22B H 0.290351 0.753854 0.160750 0.190 Uiso 1 1 calc R U . . .
H22C H 0.170945 0.824552 0.240809 0.190 Uiso 1 1 calc R U . . .
N4' N 1.082(2) 0.2247(15) 0.3999(8) 0.038(3) Uani 1 1 d . U . . .
O14 O 1.202(2) 0.3051(16) 0.5602(10) 0.067(4) Uani 1 1 d . . . . .
O1W O 0.545(2) 0.7816(19) 0.3352(11) 0.074(5) Uani 1 1 d . . . . .
O2W O 0.490(3) 0.917(3) 0.4703(14) 0.124(9) Uani 1 1 d . . . . .
O3O O 0.513(4) 0.687(4) 0.4687(14) 0.148(12) 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 2.243(12) 1_645 ?
Cd1 N4' 2.281(14) . ?
Cd1 O14 2.304(14) . ?
Cd1 O6 2.316(11) . ?
Cd1 O3 2.412(11) 2_666 ?
Cd1 O5 2.537(10) . ?
O5 C12 1.266(19) . ?
O3 C19 1.265(19) . ?
O6 C12 1.258(18) . ?
O4 C19 1.254(19) . ?
C15 C16 1.39(2) . ?
C15 C14 1.472(19) . ?
C15 C19 1.493(19) . ?
C16 C18 1.35(2) . ?
C16 H16 0.9300 . ?
C18 C17 1.41(2) . ?
C18 N1 1.48(2) . ?
C17 C13 1.39(2) . ?
C17 H17 0.9300 . ?
O1 N1 1.19(2) . ?
C5 N4' 1.33(2) . ?
C5 C4 1.43(2) . ?
C5 H5 0.9300 . ?
C14 C13 1.31(2) . ?
C12 C13 1.49(2) . ?
C4 C3 1.39(2) . ?
C4 H4 0.9300 . ?
C1 N4' 1.35(2) . ?
C1 C2 1.44(2) . ?
C1 H1 0.9300 . ?
N1 O2 1.22(2) . ?
C2 C3 1.37(2) . ?
C2 H2 0.9300 . ?
C3 C6 1.51(2) . ?
C9 C8 1.36(4) . ?
C9 C10 1.40(4) . ?
C9 H9 0.9300 . ?
C6 C7 1.33(3) . ?
C6 C11 1.40(3) . ?
C7 C8 1.41(3) . ?
C7 H7 0.9300 . ?
C11 C10 1.35(3) . ?
C11 H11 0.9300 . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
N3 C20 1.36(3) . ?
N3 C21 1.44(3) . ?
N3 C22 1.49(4) . ?
O12 C20 1.24(4) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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 N4' 133.8(5) 1_645 . ?
O4 Cd1 O14 83.3(5) 1_645 . ?
N4' Cd1 O14 86.5(5) . . ?
O4 Cd1 O6 86.4(4) 1_645 . ?
N4' Cd1 O6 139.6(4) . . ?
O14 Cd1 O6 96.7(6) . . ?
O4 Cd1 O3 95.3(4) 1_645 2_666 ?
N4' Cd1 O3 88.6(4) . 2_666 ?
O14 Cd1 O3 171.8(5) . 2_666 ?
O6 Cd1 O3 91.2(4) . 2_666 ?
O4 Cd1 O5 136.8(4) 1_645 . ?
N4' Cd1 O5 86.6(4) . . ?
O14 Cd1 O5 85.3(5) . . ?
O6 Cd1 O5 53.8(4) . . ?
O3 Cd1 O5 101.0(4) 2_666 . ?
C12 O5 Cd1 86.9(9) . . ?
C19 O3 Cd1 114.8(10) . 2_666 ?
C12 O6 Cd1 97.3(9) . . ?
C19 O4 Cd1 103.9(10) . 1_465 ?
C16 C15 C14 118.7(13) . . ?
C16 C15 C19 119.6(13) . . ?
C14 C15 C19 121.7(13) . . ?
C18 C16 C15 118.7(14) . . ?
C18 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C18 C17 122.5(14) . . ?
C16 C18 N1 119.7(14) . . ?
C17 C18 N1 117.7(14) . . ?
C13 C17 C18 118.4(14) . . ?
C13 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
N4' C5 C4 122.4(15) . . ?
N4' C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C13 C14 C15 119.9(13) . . ?
O6 C12 O5 121.8(14) . . ?
O6 C12 C13 119.0(13) . . ?
O5 C12 C13 119.2(13) . . ?
O4 C19 O3 123.0(14) . . ?
O4 C19 C15 118.4(14) . . ?
O3 C19 C15 118.6(13) . . ?
C3 C4 C5 119.8(15) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N4' C1 C2 120.5(16) . . ?
N4' C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
O1 N1 O2 125.1(16) . . ?
O1 N1 C18 117.1(15) . . ?
O2 N1 C18 117.8(16) . . ?
C14 C13 C17 121.4(14) . . ?
C14 C13 C12 118.4(13) . . ?
C17 C13 C12 120.1(13) . . ?
C3 C2 C1 120.8(16) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 117.2(15) . . ?
C2 C3 C6 121.5(16) . . ?
C4 C3 C6 121.3(16) . . ?
C8 C9 C10 119(2) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C7 C6 C11 118.9(18) . . ?
C7 C6 C3 121.3(18) . . ?
C11 C6 C3 119.7(18) . . ?
C6 C7 C8 121(2) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C10 C11 C6 121(2) . . ?
C10 C11 H11 119.7 . . ?
C6 C11 H11 119.7 . . ?
C9 C8 C7 120(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C11 C10 C9 121(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C20 N3 C21 119(3) . . ?
C20 N3 C22 121(2) . . ?
C21 N3 C22 120(2) . . ?
O12 C20 N3 125(3) . . ?
O12 C20 H20 117.5 . . ?
N3 C20 H20 117.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 N4' C1 118.6(14) . . ?
C5 N4' Cd1 120.1(11) . . ?
C1 N4' Cd1 120.5(11) . . ?

_refine_diff_density_max         4.102
_refine_diff_density_min         -4.100
_refine_diff_density_rms         0.265

####################################################################### 
# 
# 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_CRS_CDBR5N_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1887481'
loop_
_audit_author_name
_audit_author_address
'Basudeb Dutta'
;Jadavpur University,Aliah UnIversity
India
;
_audit_update_record             
;
2018-12-27 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H11 Br Cd N2 O7'
_chemical_formula_weight         511.56

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8129(3)
_cell_length_b                   9.7506(4)
_cell_length_c                   11.6897(4)
_cell_angle_alpha                83.522(2)
_cell_angle_beta                 80.158(2)
_cell_angle_gamma                69.809(2)
_cell_volume                     822.10(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7308
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.17

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_F_000             496.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.099
_exptl_absorpt_coefficient_mu    3.799
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_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            10609
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.771
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2887
_reflns_number_gt                2580
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1000P)²+1.0835P] 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_number_reflns         2873
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_restrained_S_all      0.802
_refine_ls_shift/su_max          0.004
_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
Cd01 Cd 1.01514(4) 0.69926(3) 0.45556(2) 0.02499(16) Uani 1 1 d . . . . .
Br02 Br 1.08318(11) 0.70185(9) 1.03974(5) 0.0659(2) Uani 1 1 d . . . . .
O2 O 0.7826(5) 0.9600(4) 0.4710(3) 0.0361(8) Uani 1 1 d . . . . .
O5 O 0.1921(5) 1.5500(4) 0.3118(3) 0.0413(8) Uani 1 1 d . . . . .
N2 N 1.0499(5) 0.7026(4) 0.6472(3) 0.0299(8) Uani 1 1 d . . . . .
O6 O 0.2092(4) 1.4164(4) 0.4769(3) 0.0357(8) Uani 1 1 d . . . . .
O1 O 0.8429(5) 0.8300(4) 0.3179(3) 0.0444(9) Uani 1 1 d . . . . .
O7 O 1.2411(6) 0.8076(5) 0.4148(4) 0.0495(9) Uani 1 1 d . . . . .
O3 O 0.6351(6) 1.0749(5) -0.0442(3) 0.0546(11) Uani 1 1 d . . . . .
C4 C 0.3969(6) 1.3039(5) 0.1865(4) 0.0282(9) Uani 1 1 d . . . . .
H4 H 0.322921 1.382722 0.145000 0.034 Uiso 1 1 calc R U . . .
N1 N 0.5200(6) 1.1768(5) 0.0065(4) 0.0407(10) Uani 1 1 d . . . . .
C12 C 1.1563(9) 0.5782(6) 0.8229(5) 0.0500(14) Uani 1 1 d . . . . .
H12 H 1.220356 0.491827 0.861682 0.060 Uiso 1 1 calc R U . . .
C6 C 0.6334(6) 1.0640(5) 0.1891(4) 0.0277(9) Uani 1 1 d . . . . .
H6 H 0.712670 0.983176 0.149564 0.033 Uiso 1 1 calc R U . . .
C1 C 0.6280(6) 1.0697(4) 0.3068(4) 0.0246(8) Uani 1 1 d . . . . .
C8 C 0.2544(6) 1.4332(5) 0.3688(4) 0.0275(9) Uani 1 1 d . . . . .
C2 C 0.5053(6) 1.1891(5) 0.3651(4) 0.0260(9) Uani 1 1 d . . . . .
H1M H 0.500698 1.191325 0.444942 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3894(5) 1.3053(4) 0.3050(4) 0.0241(8) Uani 1 1 d . . . . .
C9 C 0.9732(7) 0.8231(5) 0.7039(4) 0.0357(10) Uani 1 1 d . . . . .
H9 H 0.910631 0.908468 0.663531 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5171(6) 1.1823(5) 0.1310(4) 0.0269(9) Uani 1 1 d . . . . .
C11 C 1.0744(7) 0.7033(6) 0.8799(4) 0.0394(11) Uani 1 1 d . . . . .
C7 C 0.7603(6) 0.9456(5) 0.3697(4) 0.0283(9) Uani 1 1 d . . . . .
O4 O 0.4056(8) 1.2711(6) -0.0410(4) 0.086(2) Uani 1 1 d . . . . .
C10 C 0.9809(7) 0.8293(6) 0.8210(4) 0.0404(12) Uani 1 1 d . . . . .
H10 H 0.924231 0.916363 0.858301 0.048 Uiso 1 1 calc R U . . .
C13 C 1.1427(8) 0.5813(6) 0.7059(5) 0.0455(13) Uani 1 1 d . . . . .
H13 H 1.200455 0.495840 0.666590 0.055 Uiso 1 1 calc R U . . .
C14 C 1.3902(11) 0.7809(9) 0.3245(7) 0.072(2) Uani 1 1 d . . . . .
H14A H 1.490808 0.698561 0.347272 0.107 Uiso 1 1 calc R U . . .
H14B H 1.428264 0.865666 0.308612 0.107 Uiso 1 1 calc R U . . .
H14C H 1.353419 0.760345 0.255855 0.107 Uiso 1 1 calc R U . . .
H2M H 1.253(14) 0.884(11) 0.448(10) 0.10(3) 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
Cd01 O1 2.263(3) . ?
Cd01 O5 2.285(3) 1_645 ?
Cd01 N2 2.307(4) . ?
Cd01 O7 2.313(4) . ?
Cd01 O6 2.379(4) 2_676 ?
Cd01 O2 2.569(3) . ?
Br02 C11 1.880(5) . ?
O2 C7 1.256(6) . ?
O5 C8 1.239(6) . ?
N2 C9 1.316(6) . ?
N2 C13 1.338(6) . ?
O6 C8 1.260(6) . ?
O1 C7 1.254(6) . ?
O7 C14 1.404(8) . ?
O7 H2M 0.91(11) . ?
O3 N1 1.217(6) . ?
C4 C3 1.378(6) . ?
C4 C5 1.380(6) . ?
C4 H4 0.9300 . ?
N1 O4 1.200(6) . ?
N1 C5 1.458(6) . ?
C12 C11 1.357(8) . ?
C12 C13 1.387(8) . ?
C12 H12 0.9300 . ?
C6 C1 1.377(6) . ?
C6 C5 1.388(6) . ?
C6 H6 0.9300 . ?
C1 C2 1.387(6) . ?
C1 C7 1.506(6) . ?
C8 C3 1.502(6) . ?
C2 C3 1.388(6) . ?
C2 H1M 0.9300 . ?
C9 C10 1.389(7) . ?
C9 H9 0.9300 . ?
C11 C10 1.371(8) . ?
C10 H10 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd01 O5 86.67(12) . 1_645 ?
O1 Cd01 N2 141.71(12) . . ?
O5 Cd01 N2 131.30(12) 1_645 . ?
O1 Cd01 O7 96.72(16) . . ?
O5 Cd01 O7 83.71(14) 1_645 . ?
N2 Cd01 O7 84.80(14) . . ?
O1 Cd01 O6 89.77(14) . 2_676 ?
O5 Cd01 O6 100.51(13) 1_645 2_676 ?
N2 Cd01 O6 87.76(13) . 2_676 ?
O7 Cd01 O6 172.49(13) . 2_676 ?
O1 Cd01 O2 53.74(11) . . ?
O5 Cd01 O2 137.64(12) 1_645 . ?
N2 Cd01 O2 88.37(12) . . ?
O7 Cd01 O2 86.45(14) . . ?
O6 Cd01 O2 94.40(12) 2_676 . ?
C7 O2 Cd01 84.7(2) . . ?
C8 O5 Cd01 101.1(3) . 1_465 ?
C9 N2 C13 117.6(4) . . ?
C9 N2 Cd01 121.0(3) . . ?
C13 N2 Cd01 121.3(3) . . ?
C8 O6 Cd01 118.6(3) . 2_676 ?
C7 O1 Cd01 99.0(3) . . ?
C14 O7 Cd01 128.6(4) . . ?
C14 O7 H2M 101(7) . . ?
Cd01 O7 H2M 130(7) . . ?
C3 C4 C5 118.2(4) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
O4 N1 O3 122.7(4) . . ?
O4 N1 C5 118.5(4) . . ?
O3 N1 C5 118.7(4) . . ?
C11 C12 C13 118.8(5) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C1 C6 C5 118.1(4) . . ?
C1 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C6 C1 C2 120.3(4) . . ?
C6 C1 C7 118.6(4) . . ?
C2 C1 C7 121.1(4) . . ?
O5 C8 O6 123.3(4) . . ?
O5 C8 C3 118.0(4) . . ?
O6 C8 C3 118.7(4) . . ?
C1 C2 C3 120.4(4) . . ?
C1 C2 H1M 119.8 . . ?
C3 C2 H1M 119.8 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 C8 119.6(4) . . ?
C2 C3 C8 120.2(4) . . ?
N2 C9 C10 123.4(4) . . ?
N2 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C4 C5 C6 122.8(4) . . ?
C4 C5 N1 118.6(4) . . ?
C6 C5 N1 118.6(4) . . ?
C12 C11 C10 119.6(4) . . ?
C12 C11 Br02 120.0(4) . . ?
C10 C11 Br02 120.4(4) . . ?
O1 C7 O2 122.5(4) . . ?
O1 C7 C1 117.7(4) . . ?
O2 C7 C1 119.8(4) . . ?
C11 C10 C9 118.0(4) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
N2 C13 C12 122.5(5) . . ?
N2 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
O7 C14 H14A 109.5 . . ?
O7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         1.077
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.208

