# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1991861'
loop_
_audit_author_name
_audit_author_address
'Manas Sutradhar'
;Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2020-03-21 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H17 Cd N3 O4'
_chemical_formula_sum            'C17 H17 Cd N3 O4'
_chemical_formula_weight         439.73

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0012(10)
_cell_length_b                   13.1453(11)
_cell_length_c                   12.5273(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.791(4)
_cell_angle_gamma                90
_cell_volume                     1773.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.38

_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.257
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_process_details   sadabs

_exptl_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 PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28675
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.445
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3628
_reflns_number_gt                3171
_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-2014 (Sheldrick 2014)'
_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)+(0.0162P)²+4.4708P] 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         3628
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.164
_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 0.41989(2) 0.01271(2) 0.86221(2) 0.02910(9) Uani 1 1 d . . . . .
O1 O 0.3940(2) 0.17381(17) 0.8260(2) 0.0362(6) Uani 1 1 d . . . . .
O2 O 0.4870(3) 0.47603(17) 0.7842(2) 0.0381(6) Uani 1 1 d . . . . .
O3 O 0.6100(2) 0.45349(18) 0.4748(2) 0.0343(6) Uani 1 1 d . . . . .
N1 N 0.4995(3) 0.3106(2) 0.7346(2) 0.0321(7) Uani 1 1 d . . . . .
O4 O 0.2034(3) 0.0015(2) 0.7855(3) 0.0625(9) Uani 1 1 d . . . . .
C1 C 0.3629(3) 0.2450(2) 0.8899(3) 0.0299(7) Uani 1 1 d . . . . .
C6 C 0.3949(3) 0.3487(2) 0.8790(3) 0.0264(7) Uani 1 1 d . . . . .
C7 C 0.4632(3) 0.3839(2) 0.7962(3) 0.0272(7) Uani 1 1 d . . . . .
C9 C 0.6711(3) 0.2790(3) 0.5174(3) 0.0307(7) Uani 1 1 d . . . . .
C5 C 0.3643(3) 0.4213(3) 0.9509(3) 0.0342(8) Uani 1 1 d . . . . .
H5 H 0.3871 0.4887 0.9439 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3021(4) 0.3964(3) 1.0312(3) 0.0427(9) Uani 1 1 d . . . . .
H4 H 0.2823 0.4458 1.0780 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2690(4) 0.2948(3) 1.0411(3) 0.0467(10) Uani 1 1 d . . . . .
H3 H 0.2266 0.2765 1.0953 0.056 Uiso 1 1 calc R U . . .
C2 C 0.2977(4) 0.2216(3) 0.9724(3) 0.0412(9) Uani 1 1 d . . . . .
H2 H 0.2735 0.1547 0.9805 0.049 Uiso 1 1 calc R U . . .
C14 C 0.6718(3) 0.3709(3) 0.4576(3) 0.0305(7) Uani 1 1 d . . . . .
C8 C 0.6029(3) 0.2649(3) 0.6036(3) 0.0316(8) Uani 1 1 d . . . . .
N2 N 0.5621(3) 0.3379(2) 0.6546(2) 0.0295(6) Uani 1 1 d . . . . .
C10 C 0.7395(4) 0.1954(3) 0.4933(3) 0.0428(9) Uani 1 1 d . . . . .
H10 H 0.7373 0.1353 0.5320 0.051 Uiso 1 1 calc R U . . .
C11 C 0.8100(5) 0.1992(4) 0.4142(4) 0.0592(13) Uani 1 1 d . . . . .
H11 H 0.8565 0.1433 0.4009 0.071 Uiso 1 1 calc R U . . .
C12 C 0.8099(5) 0.2886(4) 0.3547(4) 0.0622(13) Uani 1 1 d . . . . .
H12 H 0.8569 0.2926 0.3011 0.075 Uiso 1 1 calc R U . . .
C13 C 0.7407(4) 0.3712(3) 0.3745(4) 0.0502(11) Uani 1 1 d . . . . .
H13 H 0.7395 0.4290 0.3316 0.060 Uiso 1 1 calc R U . . .
C17 C 0.1287(5) -0.0539(4) 0.8104(5) 0.0663(14) Uani 1 1 d . . . . .
H17 H 0.1557 -0.0968 0.8696 0.080 Uiso 1 1 calc R U . . .
N3 N 0.0103(4) -0.0602(4) 0.7615(4) 0.0712(12) Uani 1 1 d . . . . .
C15 C -0.0723(6) -0.1347(6) 0.7928(9) 0.141(4) Uani 1 1 d . . . . .
H15A H -0.1404 -0.1007 0.8148 0.212 Uiso 1 1 calc R U . . .
H15B H -0.0280 -0.1745 0.8525 0.212 Uiso 1 1 calc R U . . .
H15C H -0.1035 -0.1785 0.7321 0.212 Uiso 1 1 calc R U . . .
C16 C -0.0375(6) 0.0077(6) 0.6723(6) 0.109(3) Uani 1 1 d . . . . .
H16A H -0.1193 0.0297 0.6774 0.164 Uiso 1 1 calc R U . . .
H16B H -0.0411 -0.0272 0.6044 0.164 Uiso 1 1 calc R U . . .
H16C H 0.0162 0.0657 0.6758 0.164 Uiso 1 1 calc R U . . .
H8 H 0.585(4) 0.198(3) 0.621(3) 0.050(12) Uiso 1 1 d . . . . .
H5A H 0.473(5) 0.247(4) 0.747(4) 0.075 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.172(2) . ?
Cd1 O3 2.271(2) 2_646 ?
Cd1 O3 2.314(3) 4_566 ?
Cd1 N2 2.320(3) 2_646 ?
Cd1 O2 2.327(2) 2_646 ?
Cd1 O4 2.384(3) . ?
O1 C1 1.321(4) . ?
O2 C7 1.255(4) . ?
O2 Cd1 2.327(2) 2_656 ?
O3 C14 1.322(4) . ?
O3 Cd1 2.271(2) 2_656 ?
O3 Cd1 2.314(3) 4_565 ?
N1 C7 1.345(4) . ?
N1 N2 1.375(4) . ?
N1 H5A 0.90(5) . ?
O4 C17 1.188(6) . ?
C1 C2 1.408(5) . ?
C1 C6 1.422(4) . ?
C6 C5 1.400(5) . ?
C6 C7 1.474(5) . ?
C9 C10 1.399(5) . ?
C9 C14 1.422(5) . ?
C9 C8 1.446(5) . ?
C5 C4 1.367(5) . ?
C5 H5 0.9300 . ?
C4 C3 1.396(6) . ?
C4 H4 0.9300 . ?
C3 C2 1.370(6) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C14 C13 1.406(5) . ?
C8 N2 1.284(4) . ?
C8 H8 0.94(4) . ?
N2 Cd1 2.320(3) 2_656 ?
C10 C11 1.379(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C17 N3 1.324(6) . ?
C17 H17 0.9300 . ?
N3 C16 1.442(8) . ?
N3 C15 1.444(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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 Cd1 O3 119.03(9) . 2_646 ?
O1 Cd1 O3 90.21(9) . 4_566 ?
O3 Cd1 O3 78.27(9) 2_646 4_566 ?
O1 Cd1 N2 163.08(10) . 2_646 ?
O3 Cd1 N2 76.87(9) 2_646 2_646 ?
O3 Cd1 N2 99.32(9) 4_566 2_646 ?
O1 Cd1 O2 95.58(9) . 2_646 ?
O3 Cd1 O2 143.67(9) 2_646 2_646 ?
O3 Cd1 O2 91.80(9) 4_566 2_646 ?
N2 Cd1 O2 70.34(9) 2_646 2_646 ?
O1 Cd1 O4 84.16(11) . . ?
O3 Cd1 O4 91.44(11) 2_646 . ?
O3 Cd1 O4 164.09(11) 4_566 . ?
N2 Cd1 O4 89.97(11) 2_646 . ?
O2 Cd1 O4 103.53(12) 2_646 . ?
C1 O1 Cd1 127.1(2) . . ?
C7 O2 Cd1 115.5(2) . 2_656 ?
C14 O3 Cd1 127.0(2) . 2_656 ?
C14 O3 Cd1 119.3(2) . 4_565 ?
Cd1 O3 Cd1 101.73(9) 2_656 4_565 ?
C7 N1 N2 118.8(3) . . ?
C7 N1 H5A 115(3) . . ?
N2 N1 H5A 126(3) . . ?
C17 O4 Cd1 128.3(3) . . ?
O1 C1 C2 121.6(3) . . ?
O1 C1 C6 121.4(3) . . ?
C2 C1 C6 117.0(3) . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C7 117.6(3) . . ?
C1 C6 C7 122.7(3) . . ?
O2 C7 N1 122.0(3) . . ?
O2 C7 C6 122.4(3) . . ?
N1 C7 C6 115.6(3) . . ?
C10 C9 C14 119.5(3) . . ?
C10 C9 C8 116.4(3) . . ?
C14 C9 C8 124.2(3) . . ?
C4 C5 C6 122.2(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C4 C3 118.3(4) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C2 C3 C4 121.2(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C2 C1 121.7(4) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
O3 C14 C13 119.4(3) . . ?
O3 C14 C9 123.6(3) . . ?
C13 C14 C9 117.0(3) . . ?
N2 C8 C9 124.3(3) . . ?
N2 C8 H8 118(3) . . ?
C9 C8 H8 117(3) . . ?
C8 N2 N1 116.5(3) . . ?
C8 N2 Cd1 130.5(2) . 2_656 ?
N1 N2 Cd1 112.95(19) . 2_656 ?
C11 C10 C9 122.2(4) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 118.5(4) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 122.1(4) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
O4 C17 N3 125.8(5) . . ?
O4 C17 H17 117.1 . . ?
N3 C17 H17 117.1 . . ?
C17 N3 C16 119.2(5) . . ?
C17 N3 C15 122.1(6) . . ?
C16 N3 C15 118.7(6) . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 C2 -24.6(5) . . . . ?
Cd1 O1 C1 C6 154.9(3) . . . . ?
O1 C1 C6 C5 -177.6(3) . . . . ?
C2 C1 C6 C5 1.9(5) . . . . ?
O1 C1 C6 C7 0.5(5) . . . . ?
C2 C1 C6 C7 179.9(3) . . . . ?
Cd1 O2 C7 N1 5.9(4) 2_656 . . . ?
Cd1 O2 C7 C6 -174.7(2) 2_656 . . . ?
N2 N1 C7 O2 -1.5(5) . . . . ?
N2 N1 C7 C6 179.1(3) . . . . ?
C5 C6 C7 O2 -4.6(5) . . . . ?
C1 C6 C7 O2 177.2(3) . . . . ?
C5 C6 C7 N1 174.8(3) . . . . ?
C1 C6 C7 N1 -3.3(5) . . . . ?
C1 C6 C5 C4 -1.2(6) . . . . ?
C7 C6 C5 C4 -179.4(4) . . . . ?
C6 C5 C4 C3 0.3(6) . . . . ?
C5 C4 C3 C2 -0.1(7) . . . . ?
C4 C3 C2 C1 0.8(7) . . . . ?
O1 C1 C2 C3 177.8(4) . . . . ?
C6 C1 C2 C3 -1.7(6) . . . . ?
Cd1 O3 C14 C13 -144.6(3) 2_656 . . . ?
Cd1 O3 C14 C13 79.8(4) 4_565 . . . ?
Cd1 O3 C14 C9 36.7(5) 2_656 . . . ?
Cd1 O3 C14 C9 -98.9(4) 4_565 . . . ?
C10 C9 C14 O3 180.0(3) . . . . ?
C8 C9 C14 O3 0.2(6) . . . . ?
C10 C9 C14 C13 1.3(6) . . . . ?
C8 C9 C14 C13 -178.5(4) . . . . ?
C10 C9 C8 N2 161.7(4) . . . . ?
C14 C9 C8 N2 -18.5(6) . . . . ?
C9 C8 N2 N1 -179.8(3) . . . . ?
C9 C8 N2 Cd1 -1.5(6) . . . 2_656 ?
C7 N1 N2 C8 174.9(3) . . . . ?
C7 N1 N2 Cd1 -3.6(4) . . . 2_656 ?
C14 C9 C10 C11 1.2(6) . . . . ?
C8 C9 C10 C11 -179.0(4) . . . . ?
C9 C10 C11 C12 -1.8(8) . . . . ?
C10 C11 C12 C13 -0.1(8) . . . . ?
C11 C12 C13 C14 2.6(8) . . . . ?
O3 C14 C13 C12 178.1(4) . . . . ?
C9 C14 C13 C12 -3.2(7) . . . . ?
Cd1 O4 C17 N3 -176.6(4) . . . . ?
O4 C17 N3 C16 -2.7(10) . . . . ?
O4 C17 N3 C15 175.8(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H5A O1 0.90(5) 1.74(5) 2.536(4) 145(5) .
N1 H5A O1 0.90(5) 1.74(5) 2.536(4) 145(5) .

_refine_diff_density_max         0.960
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.078

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1991862'
loop_
_audit_author_name
_audit_author_address
'Manas Sutradhar'
;Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2020-03-21 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H44 Cd2 N8 O10'
_chemical_formula_sum            'C38 H44 Cd2 N8 O10'
_chemical_formula_weight         997.61

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.732(2)
_cell_length_b                   12.938(2)
_cell_length_c                   13.914(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.651(6)
_cell_angle_gamma                90
_cell_volume                     2099.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8996
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      26.34

_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.077
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   sadabs

_exptl_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 PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33215
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.351
_diffrn_reflns_theta_max         26.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4309
_reflns_number_gt                3725
_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-2014 (Sheldrick 2014)'
_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)+(0.0225P)²+0.9780P] 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         4309
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0533
_refine_ls_wR_factor_gt          0.0494
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.51786(2) 0.52054(2) 0.63139(2) 0.03452(6) Uani 1 1 d . . . . .
O1 O 0.46765(14) 0.40071(10) 0.50957(11) 0.0425(3) Uani 1 1 d . . . . .
O2 O 0.38443(14) 0.52086(10) 0.70747(13) 0.0454(4) Uani 1 1 d . . . . .
N1 N 0.45471(14) 0.68572(12) 0.63844(13) 0.0344(3) Uani 1 1 d . . . . .
O4 O 0.71152(14) 0.54508(12) 0.72813(13) 0.0530(4) Uani 1 1 d . . . . .
O3 O 0.63821(13) 0.40680(12) 0.76584(13) 0.0498(4) Uani 1 1 d . . . . .
N2 N 0.38829(15) 0.69489(13) 0.69613(14) 0.0380(4) Uani 1 1 d . . . . .
N4 N 0.90822(18) 0.85286(16) 0.09124(17) 0.0569(5) Uani 1 1 d . . . . .
C9 C 0.27856(17) 0.61902(16) 0.78479(15) 0.0372(4) Uani 1 1 d . . . . .
O5 O 0.91738(19) 0.70355(16) 0.17857(19) 0.0819(6) Uani 1 1 d . . . . .
C1 C 0.43209(16) 0.30525(14) 0.51515(15) 0.0335(4) Uani 1 1 d . . . . .
C6 C 0.45112(17) 0.22239(14) 0.45727(15) 0.0343(4) Uani 1 1 d . . . . .
N3 N 0.1957(2) 0.44614(18) 0.73375(19) 0.0577(5) Uani 1 1 d . . . . .
C15 C 0.72341(19) 0.46382(16) 0.77932(17) 0.0430(5) Uani 1 1 d . . . . .
C14 C 0.20332(18) 0.53837(17) 0.78416(17) 0.0423(5) Uani 1 1 d . . . . .
C7 C 0.48588(18) 0.77037(15) 0.60892(16) 0.0378(4) Uani 1 1 d . . . . .
C8 C 0.35423(16) 0.60736(15) 0.72820(15) 0.0350(4) Uani 1 1 d . . . . .
C5 C 0.41391(19) 0.12261(16) 0.46970(18) 0.0451(5) Uani 1 1 d . . . . .
H5 H 0.4270 0.0680 0.4324 0.054 Uiso 1 1 calc R U . . .
C2 C 0.37642(19) 0.28332(16) 0.58165(17) 0.0428(5) Uani 1 1 d . . . . .
H2 H 0.3635 0.3366 0.6204 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3592(2) 0.10341(18) 0.53475(19) 0.0534(6) Uani 1 1 d . . . . .
H4 H 0.3351 0.0369 0.5412 0.064 Uiso 1 1 calc R U . . .
C10 C 0.2787(2) 0.71125(18) 0.83810(18) 0.0480(5) Uani 1 1 d . . . . .
H10 H 0.3306 0.7631 0.8412 0.058 Uiso 1 1 calc R U . . .
C3 C 0.3403(2) 0.18479(18) 0.59116(19) 0.0510(6) Uani 1 1 d . . . . .
H3 H 0.3031 0.1727 0.6355 0.061 Uiso 1 1 calc R U . . .
C13 C 0.1269(2) 0.5575(2) 0.8328(2) 0.0558(6) Uani 1 1 d . . . . .
H13 H 0.0755 0.5061 0.8321 0.067 Uiso 1 1 calc R U . . .
C12 C 0.1268(2) 0.6493(2) 0.8807(2) 0.0633(7) Uani 1 1 d . . . . .
H12 H 0.0740 0.6602 0.9104 0.076 Uiso 1 1 calc R U . . .
C19 C 0.8827(2) 0.7916(2) 0.1548(2) 0.0636(7) Uani 1 1 d . . . . .
C11 C 0.2040(2) 0.7267(2) 0.8858(2) 0.0608(7) Uani 1 1 d . . . . .
H11 H 0.2052 0.7881 0.9209 0.073 Uiso 1 1 calc R U . . .
C18 C 0.8673(3) 0.9577(2) 0.0707(3) 0.0795(9) Uani 1 1 d . . . . .
H18A H 0.8310 0.9687 -0.0037 0.119 Uiso 1 1 calc R U . . .
H18B H 0.9307 1.0045 0.1008 0.119 Uiso 1 1 calc R U . . .
H18C H 0.8129 0.9698 0.1013 0.119 Uiso 1 1 calc R U . . .
C16 C 0.8395(2) 0.4331(3) 0.8567(3) 0.0814(9) Uani 1 1 d . . . . .
H16A H 0.8319 0.3851 0.9061 0.122 Uiso 1 1 calc R U . . .
H16B H 0.8801 0.4933 0.8933 0.122 Uiso 1 1 calc R U . . .
H16C H 0.8813 0.4013 0.8206 0.122 Uiso 1 1 calc R U . . .
C17 C 0.9818(3) 0.8167(3) 0.0418(3) 0.1012(12) Uani 1 1 d . . . . .
H17A H 0.9477 0.8329 -0.0317 0.152 Uiso 1 1 calc R U . . .
H17B H 0.9914 0.7432 0.0506 0.152 Uiso 1 1 calc R U . . .
H17C H 1.0552 0.8498 0.0735 0.152 Uiso 1 1 calc R U . . .
H7 H 0.4614(19) 0.8344(19) 0.6307(18) 0.050(6) Uiso 1 1 d . . . . .
H3A H 0.252(3) 0.429(2) 0.724(2) 0.075 Uiso 1 1 d . U . . .
H3B H 0.164(2) 0.396(2) 0.754(2) 0.075 Uiso 1 1 d . U . . .
H2A H 0.367(2) 0.757(2) 0.708(2) 0.075 Uiso 1 1 d . U . . .
H19 H 0.831(3) 0.827(2) 0.183(2) 0.087(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 O1 2.1946(14) . ?
Cd1 O1 2.2824(13) 3_666 ?
Cd1 N1 2.2993(16) . ?
Cd1 O4 2.3086(17) . ?
Cd1 O2 2.3345(14) . ?
Cd1 O3 2.3903(16) . ?
Cd1 C15 2.702(2) . ?
O1 C1 1.328(2) . ?
O1 Cd1 2.2824(13) 3_666 ?
O2 C8 1.254(2) . ?
N1 C7 1.287(3) . ?
N1 N2 1.385(2) . ?
O4 C15 1.245(3) . ?
O3 C15 1.262(3) . ?
N2 C8 1.351(3) . ?
N2 H2A 0.88(3) . ?
N4 C19 1.321(3) . ?
N4 C18 1.440(4) . ?
N4 C17 1.445(4) . ?
C9 C10 1.405(3) . ?
C9 C14 1.414(3) . ?
C9 C8 1.476(3) . ?
O5 C19 1.219(3) . ?
C1 C2 1.402(3) . ?
C1 C6 1.419(3) . ?
C6 C5 1.410(3) . ?
C6 C7 1.447(3) 3_666 ?
N3 C14 1.368(3) . ?
N3 H3A 0.81(3) . ?
N3 H3B 0.87(3) . ?
C15 C16 1.492(3) . ?
C14 C13 1.412(3) . ?
C7 C6 1.447(3) 3_666 ?
C7 H7 0.98(2) . ?
C5 C4 1.368(3) . ?
C5 H5 0.9300 . ?
C2 C3 1.379(3) . ?
C2 H2 0.9300 . ?
C4 C3 1.391(3) . ?
C4 H4 0.9300 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C13 C12 1.363(4) . ?
C13 H13 0.9300 . ?
C12 C11 1.384(4) . ?
C12 H12 0.9300 . ?
C19 H19 1.01(3) . ?
C11 H11 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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 Cd1 O1 75.56(5) . 3_666 ?
O1 Cd1 N1 133.71(6) . . ?
O1 Cd1 N1 76.81(5) 3_666 . ?
O1 Cd1 O4 117.36(6) . . ?
O1 Cd1 O4 90.23(6) 3_666 . ?
N1 Cd1 O4 99.05(6) . . ?
O1 Cd1 O2 108.18(5) . . ?
O1 Cd1 O2 135.50(6) 3_666 . ?
N1 Cd1 O2 69.42(5) . . ?
O4 Cd1 O2 122.46(6) . . ?
O1 Cd1 O3 93.80(6) . . ?
O1 Cd1 O3 134.42(5) 3_666 . ?
N1 Cd1 O3 131.62(6) . . ?
O4 Cd1 O3 55.18(5) . . ?
O2 Cd1 O3 90.05(5) . . ?
O1 Cd1 C15 106.83(6) . . ?
O1 Cd1 C15 112.85(6) 3_666 . ?
N1 Cd1 C15 117.93(6) . . ?
O4 Cd1 C15 27.35(6) . . ?
O2 Cd1 C15 108.28(6) . . ?
O3 Cd1 C15 27.84(6) . . ?
C1 O1 Cd1 127.75(12) . . ?
C1 O1 Cd1 127.75(12) . 3_666 ?
Cd1 O1 Cd1 104.45(5) . 3_666 ?
C8 O2 Cd1 116.87(12) . . ?
C7 N1 N2 116.75(16) . . ?
C7 N1 Cd1 128.28(13) . . ?
N2 N1 Cd1 114.18(11) . . ?
C15 O4 Cd1 94.22(13) . . ?
C15 O3 Cd1 89.96(13) . . ?
C8 N2 N1 118.11(16) . . ?
C8 N2 H2A 122.4(19) . . ?
N1 N2 H2A 119.5(19) . . ?
C19 N4 C18 122.1(3) . . ?
C19 N4 C17 120.3(3) . . ?
C18 N4 C17 117.6(3) . . ?
C10 C9 C14 119.19(19) . . ?
C10 C9 C8 120.35(19) . . ?
C14 C9 C8 120.45(18) . . ?
O1 C1 C2 120.08(18) . . ?
O1 C1 C6 121.97(17) . . ?
C2 C1 C6 117.93(17) . . ?
C5 C6 C1 118.69(18) . . ?
C5 C6 C7 115.91(18) . 3_666 ?
C1 C6 C7 125.24(17) . 3_666 ?
C14 N3 H3A 116(2) . . ?
C14 N3 H3B 116(2) . . ?
H3A N3 H3B 114(3) . . ?
O4 C15 O3 120.6(2) . . ?
O4 C15 C16 119.7(2) . . ?
O3 C15 C16 119.7(2) . . ?
O4 C15 Cd1 58.43(12) . . ?
O3 C15 Cd1 62.20(12) . . ?
C16 C15 Cd1 176.94(18) . . ?
N3 C14 C13 118.5(2) . . ?
N3 C14 C9 123.75(19) . . ?
C13 C14 C9 117.6(2) . . ?
N1 C7 C6 125.37(18) . 3_666 ?
N1 C7 H7 116.5(14) . . ?
C6 C7 H7 118.1(14) 3_666 . ?
O2 C8 N2 120.24(17) . . ?
O2 C8 C9 122.67(18) . . ?
N2 C8 C9 117.07(17) . . ?
C4 C5 C6 122.2(2) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C3 C2 C1 121.8(2) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C11 C10 C9 121.5(2) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C12 C13 C14 121.5(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C12 C11 121.0(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
O5 C19 N4 125.7(3) . . ?
O5 C19 H19 122.9(18) . . ?
N4 C19 H19 111.4(18) . . ?
C10 C11 C12 119.0(2) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_refine_diff_density_max         0.416
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.054

_shelxl_version_number           2014-3

