# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2063203'
loop_
_audit_author_name
_audit_author_address
'Dong Liu'
;Huaiyin Normal University
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 Cd N2 O6'
_chemical_formula_sum            'C26 H20 Cd N2 O6'
_chemical_formula_weight         568.85

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                   9.330(2)
_cell_length_b                   10.120(3)
_cell_length_c                   12.688(3)
_cell_angle_alpha                101.561(8)
_cell_angle_beta                 90.354(10)
_cell_angle_gamma                98.996(8)
_cell_volume                     1158.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    63141
_cell_measurement_theta_min      2.702
_cell_measurement_theta_max      27.552

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.989
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63141
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.702
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5314
_reflns_number_gt                5011
_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       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2009)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  ?
_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)+(0.0264P)²+0.5025P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5314
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0533
_refine_ls_wR_factor_gt          0.0521
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.39467(2) 0.29342(2) 0.15314(2) 0.03255(5) Uani 1 1 d . . . . .
N1 N 0.63848(16) 0.37245(15) 0.20167(12) 0.0382(3) Uani 1 1 d . . . . .
N2 N 0.85302(16) -0.20911(15) 0.88881(12) 0.0368(3) Uani 1 1 d . . . . .
O1 O 0.38444(15) 0.15265(12) 0.27076(12) 0.0461(3) Uani 1 1 d . . . . .
O2 O 0.44626(19) 0.02336(15) 0.11972(12) 0.0599(4) Uani 1 1 d . . . . .
O3 O 0.31512(14) -0.52651(12) 0.26875(11) 0.0419(3) Uani 1 1 d . . . . .
O4 O 0.38900(15) -0.46727(13) 0.11600(10) 0.0439(3) Uani 1 1 d . . . . .
O5 O 0.36638(12) -0.20377(11) 0.19753(9) 0.0334(2) Uani 1 1 d . . . . .
O6 O 0.44513(16) 0.24138(14) -0.02475(11) 0.0490(3) Uani 1 1 d . . . . .
H1W H 0.4793 0.1674 -0.0430 0.074 Uiso 1 1 d R U . . .
H2W H 0.4927 0.3019 -0.0544 0.074 Uiso 1 1 d R U . . .
C1 C 0.7152(2) 0.4653(2) 0.15463(18) 0.0509(5) Uani 1 1 d . . . . .
H1 H 0.6703 0.4972 0.1013 0.061 Uiso 1 1 calc R U . . .
C2 C 0.8592(2) 0.5154(3) 0.1827(2) 0.0627(6) Uani 1 1 d . . . . .
H2 H 0.9098 0.5816 0.1495 0.075 Uiso 1 1 calc R U . . .
C3 C 0.9277(2) 0.4672(2) 0.25980(18) 0.0498(5) Uani 1 1 d . . . . .
H3 H 1.0251 0.5001 0.2788 0.060 Uiso 1 1 calc R U . . .
C4 C 0.85062(18) 0.36884(17) 0.30939(13) 0.0347(3) Uani 1 1 d . . . . .
C5 C 0.70566(18) 0.32621(17) 0.27756(14) 0.0361(3) Uani 1 1 d . . . . .
H5 H 0.6517 0.2618 0.3107 0.043 Uiso 1 1 calc R U . . .
C6 C 0.91742(18) 0.30874(17) 0.39007(13) 0.0355(3) Uani 1 1 d . . . . .
H6 H 0.8581 0.2469 0.4225 0.043 Uiso 1 1 calc R U . . .
C7 C 1.05666(19) 0.33775(19) 0.41895(14) 0.0399(4) Uani 1 1 d . . . . .
H7 H 1.1115 0.4002 0.3845 0.048 Uiso 1 1 calc R U . . .
C8 C 1.13789(18) 0.28660(19) 0.49693(13) 0.0372(3) Uani 1 1 d . . . . .
C9 C 1.2841(2) 0.3405(2) 0.51340(17) 0.0541(5) Uani 1 1 d . . . . .
H9 H 1.3264 0.4027 0.4732 0.065 Uiso 1 1 calc R U . . .
C10 C 1.3672(2) 0.3025(3) 0.5889(2) 0.0725(8) Uani 1 1 d . . . . .
H10 H 1.4650 0.3401 0.5997 0.087 Uiso 1 1 calc R U . . .
C11 C 1.3073(2) 0.2096(3) 0.64843(19) 0.0607(6) Uani 1 1 d . . . . .
H11 H 1.3650 0.1852 0.6991 0.073 Uiso 1 1 calc R U . . .
C12 C 1.16074(18) 0.15158(19) 0.63359(14) 0.0376(4) Uani 1 1 d . . . . .
C13 C 1.07851(18) 0.19084(18) 0.55702(14) 0.0364(3) Uani 1 1 d . . . . .
H13 H 0.9811 0.1523 0.5453 0.044 Uiso 1 1 calc R U . . .
C14 C 1.09075(18) 0.05622(19) 0.69871(14) 0.0397(4) Uani 1 1 d . . . . .
H14 H 0.9948 0.0176 0.6792 0.048 Uiso 1 1 calc R U . . .
C15 C 1.14804(19) 0.01891(19) 0.78166(15) 0.0400(4) Uani 1 1 d . . . . .
H15 H 1.2449 0.0546 0.8004 0.048 Uiso 1 1 calc R U . . .
C16 C 1.07353(18) -0.07330(17) 0.84711(13) 0.0350(3) Uani 1 1 d . . . . .
C17 C 1.1465(2) -0.1085(2) 0.93111(15) 0.0431(4) Uani 1 1 d . . . . .
H17 H 1.2448 -0.0754 0.9459 0.052 Uiso 1 1 calc R U . . .
C18 C 1.0711(2) -0.1931(2) 0.99207(17) 0.0521(5) Uani 1 1 d . . . . .
H18 H 1.1184 -0.2177 1.0482 0.062 Uiso 1 1 calc R U . . .
C19 C 0.9261(2) -0.2407(2) 0.96939(16) 0.0484(4) Uani 1 1 d . . . . .
H19 H 0.8764 -0.2969 1.0114 0.058 Uiso 1 1 calc R U . . .
C20 C 0.92667(18) -0.12850(17) 0.82957(13) 0.0352(3) Uani 1 1 d . . . . .
H20 H 0.8768 -0.1077 0.7729 0.042 Uiso 1 1 calc R U . . .
C21 C 0.40108(18) 0.04034(17) 0.21250(16) 0.0389(4) Uani 1 1 d . . . . .
C22 C 0.35707(17) -0.08048(16) 0.26140(14) 0.0339(3) Uani 1 1 d . . . . .
C23 C 0.3078(2) -0.09662(18) 0.35835(16) 0.0458(4) Uani 1 1 d . . . . .
H23 H 0.2912 -0.0282 0.4156 0.055 Uiso 1 1 calc R U . . .
C24 C 0.2863(2) -0.23991(18) 0.35525(16) 0.0453(4) Uani 1 1 d . . . . .
H24 H 0.2527 -0.2836 0.4103 0.054 Uiso 1 1 calc R U . . .
C25 C 0.32386(17) -0.29951(16) 0.25736(14) 0.0320(3) Uani 1 1 d . . . . .
C26 C 0.34266(17) -0.44137(16) 0.20893(14) 0.0330(3) 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 O1 2.2532(13) . ?
Cd1 O6 2.2820(14) . ?
Cd1 O3 2.3214(13) 1_565 ?
Cd1 N1 2.3258(15) . ?
Cd1 N2 2.3534(16) 2_656 ?
Cd1 O4 2.5666(14) 1_565 ?
Cd1 C26 2.7549(17) 1_565 ?
N1 C1 1.331(2) . ?
N1 C5 1.343(2) . ?
N2 C20 1.334(2) . ?
N2 C19 1.342(2) . ?
N2 Cd1 2.3533(16) 2_656 ?
O1 C21 1.258(2) . ?
O2 C21 1.241(2) . ?
O3 C26 1.257(2) . ?
O3 Cd1 2.3213(13) 1_545 ?
O4 C26 1.250(2) . ?
O4 Cd1 2.5665(14) 1_545 ?
O5 C25 1.3603(18) . ?
O5 C22 1.360(2) . ?
O6 H1W 0.8500 . ?
O6 H2W 0.8501 . ?
C1 C2 1.378(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(2) . ?
C4 C6 1.472(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.319(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.463(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(3) . ?
C8 C13 1.400(2) . ?
C9 C10 1.378(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.397(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(2) . ?
C12 C14 1.473(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.323(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.469(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(2) . ?
C16 C20 1.395(2) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.483(2) . ?
C22 C23 1.347(3) . ?
C23 C24 1.425(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.342(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.482(2) . ?
C26 Cd1 2.7550(17) 1_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O6 126.50(5) . . ?
O1 Cd1 O3 96.50(5) . 1_565 ?
O6 Cd1 O3 136.63(5) . 1_565 ?
O1 Cd1 N1 90.03(5) . . ?
O6 Cd1 N1 91.67(5) . . ?
O3 Cd1 N1 93.83(5) 1_565 . ?
O1 Cd1 N2 87.42(5) . 2_656 ?
O6 Cd1 N2 90.40(5) . 2_656 ?
O3 Cd1 N2 85.77(5) 1_565 2_656 ?
N1 Cd1 N2 177.36(5) . 2_656 ?
O1 Cd1 O4 149.49(5) . 1_565 ?
O6 Cd1 O4 83.85(5) . 1_565 ?
O3 Cd1 O4 53.83(4) 1_565 1_565 ?
N1 Cd1 O4 85.63(5) . 1_565 ?
N2 Cd1 O4 96.22(5) 2_656 1_565 ?
O1 Cd1 C26 123.04(5) . 1_565 ?
O6 Cd1 C26 110.46(5) . 1_565 ?
O3 Cd1 C26 26.98(5) 1_565 1_565 ?
N1 Cd1 C26 88.82(5) . 1_565 ?
N2 Cd1 C26 91.98(5) 2_656 1_565 ?
O4 Cd1 C26 26.88(5) 1_565 1_565 ?
C1 N1 C5 118.20(16) . . ?
C1 N1 Cd1 120.56(12) . . ?
C5 N1 Cd1 121.24(11) . . ?
C20 N2 C19 117.61(16) . . ?
C20 N2 Cd1 119.53(11) . 2_656 ?
C19 N2 Cd1 122.85(12) . 2_656 ?
C21 O1 Cd1 103.17(12) . . ?
C26 O3 Cd1 96.11(11) . 1_545 ?
C26 O4 Cd1 84.99(10) . 1_545 ?
C25 O5 C22 106.48(13) . . ?
Cd1 O6 H1W 114.1 . . ?
Cd1 O6 H2W 120.1 . . ?
H1W O6 H2W 109.0 . . ?
N1 C1 C2 121.90(18) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 119.70(18) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.63(18) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 116.70(16) . . ?
C5 C4 C6 120.38(15) . . ?
C3 C4 C6 122.91(16) . . ?
N1 C5 C4 123.85(16) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C7 C6 C4 123.65(16) . . ?
C7 C6 H6 118.2 . . ?
C4 C6 H6 118.2 . . ?
C6 C7 C8 129.82(16) . . ?
C6 C7 H7 115.1 . . ?
C8 C7 H7 115.1 . . ?
C9 C8 C13 118.28(16) . . ?
C9 C8 C7 116.63(16) . . ?
C13 C8 C7 125.07(15) . . ?
C10 C9 C8 120.43(18) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.80(19) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.67(19) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 117.79(17) . . ?
C13 C12 C14 119.69(15) . . ?
C11 C12 C14 122.47(16) . . ?
C12 C13 C8 122.01(15) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
C15 C14 C12 127.80(16) . . ?
C15 C14 H14 116.1 . . ?
C12 C14 H14 116.1 . . ?
C14 C15 C16 126.38(16) . . ?
C14 C15 H15 116.8 . . ?
C16 C15 H15 116.8 . . ?
C17 C16 C20 116.72(16) . . ?
C17 C16 C15 121.29(16) . . ?
C20 C16 C15 121.99(15) . . ?
C18 C17 C16 119.24(17) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 119.64(17) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
N2 C19 C18 122.50(18) . . ?
N2 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
N2 C20 C16 124.29(15) . . ?
N2 C20 H20 117.9 . . ?
C16 C20 H20 117.9 . . ?
O2 C21 O1 126.09(16) . . ?
O2 C21 C22 119.11(17) . . ?
O1 C21 C22 114.78(17) . . ?
C23 C22 O5 110.52(14) . . ?
C23 C22 C21 133.69(16) . . ?
O5 C22 C21 115.79(15) . . ?
C22 C23 C24 106.00(16) . . ?
C22 C23 H23 127.0 . . ?
C24 C23 H23 127.0 . . ?
C25 C24 C23 106.60(15) . . ?
C25 C24 H24 126.7 . . ?
C23 C24 H24 126.7 . . ?
C24 C25 O5 110.39(14) . . ?
C24 C25 C26 133.03(15) . . ?
O5 C25 C26 116.17(14) . . ?
O4 C26 O3 124.94(15) . . ?
O4 C26 C25 119.49(14) . . ?
O3 C26 C25 115.50(15) . . ?
O4 C26 Cd1 68.13(9) . 1_545 ?
O3 C26 Cd1 56.91(9) . 1_545 ?
C25 C26 Cd1 170.30(12) . 1_545 ?

_refine_diff_density_max         0.335
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.048


####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2063204'
loop_
_audit_author_name
_audit_author_address
'Dong Liu'
;Huaiyin Normal University
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 Cd N2 O6'
_chemical_formula_sum            'C26 H20 Cd N2 O6'
_chemical_formula_weight         568.85

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                   9.353(6)
_cell_length_b                   10.076(6)
_cell_length_c                   12.911(8)
_cell_angle_alpha                97.09(2)
_cell_angle_beta                 96.377(19)
_cell_angle_gamma                100.882(16)
_cell_volume                     1174.4(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    61910
_cell_measurement_theta_min      3.164
_cell_measurement_theta_max      27.547

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.975
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61910
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.164
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5339
_reflns_number_gt                4744
_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       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2009)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  ?
_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)+(0.0233P)²+0.8429P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5339
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_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 0.58656(2) 0.21197(2) 0.85739(2) 0.02922(6) Uani 1 1 d . . . . .
N1 N 0.3365(2) 0.1245(2) 0.81011(17) 0.0370(5) Uani 1 1 d . . . . .
N2 N 0.1589(2) 0.7073(2) 0.10387(17) 0.0361(5) Uani 1 1 d . . . . .
O1 O 0.5865(2) 0.35787(18) 0.73563(16) 0.0439(5) Uani 1 1 d . . . . .
O2 O 0.5418(3) 0.4759(2) 0.88146(16) 0.0546(6) Uani 1 1 d . . . . .
O3 O 0.5863(2) 0.97070(18) 0.87827(14) 0.0393(4) Uani 1 1 d . . . . .
O4 O 0.6484(2) 1.04760(18) 0.73163(15) 0.0444(5) Uani 1 1 d . . . . .
O5 O 0.5999(2) 0.71241(17) 0.80059(13) 0.0343(4) Uani 1 1 d . . . . .
O6 O 0.5661(2) 0.2577(2) 1.03072(14) 0.0470(5) Uani 1 1 d . . . . .
H1W H 0.5341 0.3262 1.0568 0.071 Uiso 1 1 d R U . . .
H2W H 0.5237 0.1977 1.0642 0.071 Uiso 1 1 d R U . . .
C1 C 0.2481(3) 0.0706(3) 0.8767(2) 0.0438(7) Uani 1 1 d . . . . .
H1 H 0.2889 0.0666 0.9451 0.053 Uiso 1 1 calc R U . . .
C2 C 0.1001(3) 0.0213(3) 0.8472(2) 0.0484(7) Uani 1 1 d . . . . .
H2 H 0.0414 -0.0139 0.8950 0.058 Uiso 1 1 calc R U . . .
C3 C 0.0398(3) 0.0250(3) 0.7455(2) 0.0460(7) Uani 1 1 d . . . . .
H3 H -0.0606 -0.0063 0.7245 0.055 Uiso 1 1 calc R U . . .
C4 C 0.1298(3) 0.0758(3) 0.67379(19) 0.0330(5) Uani 1 1 d . . . . .
C5 C 0.2764(3) 0.1259(3) 0.7117(2) 0.0360(6) Uani 1 1 d . . . . .
H5 H 0.3373 0.1629 0.6658 0.043 Uiso 1 1 calc R U . . .
C6 C 0.0788(3) 0.0747(3) 0.55879(19) 0.0337(6) Uani 1 1 d . . . . .
H6 H 0.1304 0.1578 0.5360 0.040 Uiso 1 1 calc R U . . .
C7 C -0.0880(3) 0.0542(3) 0.52173(19) 0.0339(5) Uani 1 1 d . . . . .
H7 H -0.1418 0.0231 0.5782 0.041 Uiso 1 1 calc R U . . .
C8 C -0.1476(3) 0.1727(3) 0.48373(19) 0.0336(5) Uani 1 1 d . . . . .
C9 C -0.2771(3) 0.1993(3) 0.5166(2) 0.0404(6) Uani 1 1 d . . . . .
H9 H -0.3237 0.1459 0.5618 0.049 Uiso 1 1 calc R U . . .
C10 C -0.3375(3) 0.3040(3) 0.4828(2) 0.0460(7) Uani 1 1 d . . . . .
H10 H -0.4237 0.3209 0.5063 0.055 Uiso 1 1 calc R U . . .
C11 C -0.2713(3) 0.3846(3) 0.4144(2) 0.0442(7) Uani 1 1 d . . . . .
H11 H -0.3138 0.4543 0.3921 0.053 Uiso 1 1 calc R U . . .
C12 C -0.1412(3) 0.3613(3) 0.3790(2) 0.0375(6) Uani 1 1 d . . . . .
C13 C -0.0799(3) 0.2567(3) 0.4159(2) 0.0389(6) Uani 1 1 d . . . . .
H13 H 0.0085 0.2420 0.3950 0.047 Uiso 1 1 calc R U . . .
C14 C -0.0702(3) 0.4445(3) 0.3040(2) 0.0444(7) Uani 1 1 d . . . . .
H14 H 0.0299 0.4487 0.3034 0.053 Uiso 1 1 calc R U . . .
C15 C -0.1345(3) 0.5131(3) 0.2383(2) 0.0416(6) Uani 1 1 d . . . . .
H15 H -0.2337 0.5124 0.2406 0.050 Uiso 1 1 calc R U . . .
C16 C -0.0632(3) 0.5908(3) 0.1614(2) 0.0358(6) Uani 1 1 d . . . . .
C17 C -0.1427(3) 0.6068(3) 0.0676(2) 0.0436(7) Uani 1 1 d . . . . .
H17 H -0.2440 0.5752 0.0550 0.052 Uiso 1 1 calc R U . . .
C18 C -0.0702(3) 0.6701(3) -0.0068(2) 0.0468(7) Uani 1 1 d . . . . .
H18 H -0.1227 0.6814 -0.0695 0.056 Uiso 1 1 calc R U . . .
C19 C 0.0802(3) 0.7163(3) 0.0128(2) 0.0436(7) Uani 1 1 d . . . . .
H19 H 0.1283 0.7549 -0.0389 0.052 Uiso 1 1 calc R U . . .
C20 C 0.0868(3) 0.6472(3) 0.1764(2) 0.0365(6) Uani 1 1 d . . . . .
H20 H 0.1408 0.6433 0.2406 0.044 Uiso 1 1 calc R U . . .
C21 C 0.5771(3) 0.4674(3) 0.7916(2) 0.0356(6) Uani 1 1 d . . . . .
C22 C 0.6154(3) 0.5944(2) 0.7432(2) 0.0316(5) Uani 1 1 d . . . . .
C23 C 0.6645(3) 0.6218(3) 0.6520(2) 0.0411(6) Uani 1 1 d . . . . .
H23 H 0.6858 0.5592 0.5998 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6773(3) 0.7645(3) 0.6508(2) 0.0406(6) Uani 1 1 d . . . . .
H24 H 0.7075 0.8131 0.5976 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6371(3) 0.8152(2) 0.7417(2) 0.0330(5) Uani 1 1 d . . . . .
C26 C 0.6229(3) 0.9541(3) 0.7874(2) 0.0332(5) 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 O6 2.265(2) . ?
Cd1 O1 2.281(2) . ?
Cd1 N1 2.322(3) . ?
Cd1 N2 2.341(3) 2_666 ?
Cd1 O4 2.371(2) 1_545 ?
Cd1 O3 2.478(2) 1_545 ?
Cd1 C26 2.739(3) 1_545 ?
N1 C5 1.333(3) . ?
N1 C1 1.350(4) . ?
N2 C19 1.339(4) . ?
N2 C20 1.350(3) . ?
N2 Cd1 2.341(3) 2_666 ?
O1 C21 1.265(3) . ?
O2 C21 1.238(3) . ?
O3 C26 1.258(3) . ?
O3 Cd1 2.479(2) 1_565 ?
O4 C26 1.258(3) . ?
O4 Cd1 2.371(2) 1_565 ?
O5 C22 1.362(3) . ?
O5 C25 1.374(3) . ?
O6 H1W 0.8499 . ?
O6 H2W 0.8500 . ?
C1 C2 1.373(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(4) . ?
C4 C6 1.506(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.547(4) . ?
C6 C7 1.583(4) 2_556 ?
C6 H6 0.9800 . ?
C7 C8 1.521(4) . ?
C7 C6 1.583(4) 2_556 ?
C7 H7 0.9800 . ?
C8 C9 1.388(4) . ?
C8 C13 1.409(4) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.396(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.400(4) . ?
C12 C14 1.487(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.323(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.478(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(4) . ?
C16 C20 1.393(4) . ?
C17 C18 1.386(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.493(3) . ?
C22 C23 1.352(4) . ?
C23 C24 1.422(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.343(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.486(4) . ?
C26 Cd1 2.739(3) 1_565 ?

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
O6 Cd1 O1 127.38(8) . . ?
O6 Cd1 N1 93.34(8) . . ?
O1 Cd1 N1 91.67(8) . . ?
O6 Cd1 N2 89.71(8) . 2_666 ?
O1 Cd1 N2 87.52(8) . 2_666 ?
N1 Cd1 N2 176.68(8) . 2_666 ?
O6 Cd1 O4 142.26(7) . 1_545 ?
O1 Cd1 O4 89.68(8) . 1_545 ?
N1 Cd1 O4 92.31(8) . 1_545 ?
N2 Cd1 O4 84.47(8) 2_666 1_545 ?
O6 Cd1 O3 89.42(7) . 1_545 ?
O1 Cd1 O3 143.05(7) . 1_545 ?
N1 Cd1 O3 81.75(8) . 1_545 ?
N2 Cd1 O3 96.97(7) 2_666 1_545 ?
O4 Cd1 O3 54.61(7) 1_545 1_545 ?
O6 Cd1 C26 116.24(8) . 1_545 ?
O1 Cd1 C26 116.36(8) . 1_545 ?
N1 Cd1 C26 85.95(8) . 1_545 ?
N2 Cd1 C26 91.52(8) 2_666 1_545 ?
O4 Cd1 C26 27.30(7) 1_545 1_545 ?
O3 Cd1 C26 27.33(7) 1_545 1_545 ?
C5 N1 C1 117.9(2) . . ?
C5 N1 Cd1 118.64(17) . . ?
C1 N1 Cd1 123.49(18) . . ?
C19 N2 C20 117.7(2) . . ?
C19 N2 Cd1 123.52(18) . 2_666 ?
C20 N2 Cd1 118.75(17) . 2_666 ?
C21 O1 Cd1 101.56(17) . . ?
C26 O3 Cd1 87.95(15) . 1_565 ?
C26 O4 Cd1 92.88(16) . 1_565 ?
C22 O5 C25 106.93(19) . . ?
Cd1 O6 H1W 123.1 . . ?
Cd1 O6 H2W 122.2 . . ?
H1W O6 H2W 99.5 . . ?
N1 C1 C2 122.3(2) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 C6 118.6(2) . . ?
C3 C4 C6 124.6(2) . . ?
N1 C5 C4 124.2(2) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C4 C6 C7 118.6(2) . . ?
C4 C6 C7 118.0(2) . 2_556 ?
C7 C6 C7 90.64(19) . 2_556 ?
C4 C6 H6 109.4 . . ?
C7 C6 H6 109.4 . . ?
C7 C6 H6 109.4 2_556 . ?
C8 C7 C6 118.7(2) . . ?
C8 C7 C6 120.8(2) . 2_556 ?
C6 C7 C6 89.36(19) . 2_556 ?
C8 C7 H7 108.8 . . ?
C6 C7 H7 108.8 . . ?
C6 C7 H7 108.8 2_556 . ?
C9 C8 C13 117.8(2) . . ?
C9 C8 C7 118.3(2) . . ?
C13 C8 C7 123.8(2) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 117.8(2) . . ?
C11 C12 C14 121.2(2) . . ?
C13 C12 C14 121.0(2) . . ?
C12 C13 C8 122.3(2) . . ?
C12 C13 H13 118.9 . . ?
C8 C13 H13 118.9 . . ?
C15 C14 C12 126.8(3) . . ?
C15 C14 H14 116.6 . . ?
C12 C14 H14 116.6 . . ?
C14 C15 C16 125.9(3) . . ?
C14 C15 H15 117.0 . . ?
C16 C15 H15 117.0 . . ?
C17 C16 C20 116.5(2) . . ?
C17 C16 C15 121.2(2) . . ?
C20 C16 C15 122.3(2) . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
N2 C19 C18 122.1(3) . . ?
N2 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
N2 C20 C16 124.2(2) . . ?
N2 C20 H20 117.9 . . ?
C16 C20 H20 117.9 . . ?
O2 C21 O1 125.2(2) . . ?
O2 C21 C22 119.3(2) . . ?
O1 C21 C22 115.5(2) . . ?
C23 C22 O5 109.5(2) . . ?
C23 C22 C21 134.3(2) . . ?
O5 C22 C21 116.2(2) . . ?
C22 C23 C24 107.1(2) . . ?
C22 C23 H23 126.4 . . ?
C24 C23 H23 126.4 . . ?
C25 C24 C23 106.4(2) . . ?
C25 C24 H24 126.8 . . ?
C23 C24 H24 126.8 . . ?
C24 C25 O5 110.1(2) . . ?
C24 C25 C26 133.4(2) . . ?
O5 C25 C26 116.5(2) . . ?
O4 C26 O3 124.5(2) . . ?
O4 C26 C25 117.1(2) . . ?
O3 C26 C25 118.4(2) . . ?
O4 C26 Cd1 59.82(14) . 1_565 ?
O3 C26 Cd1 64.72(13) . 1_565 ?
C25 C26 Cd1 175.78(18) . 1_565 ?

_refine_diff_density_max         0.365
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.067



# END
