# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_xb2111_0m_sx_sq
_database_code_depnum_ccdc_archive 'CCDC 1912808'
loop_
_audit_author_name
_audit_author_address
'liu qian-qian'
;Northwest University
China
;
_audit_update_record             
;
2019-08-22 deposited with the CCDC.	2019-09-12 downloaded from the CCDC.
;
_audit_creation_date             2019-08-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H14 Cd N2 O7'
_chemical_formula_sum            'C17 H14 Cd N2 O7'
_chemical_formula_weight         470.70
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.357(2)
_cell_length_b                   13.694(2)
_cell_length_c                   14.489(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.674(3)
_cell_angle_gamma                90
_cell_volume                     2416.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3661
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0645 before and 0.0467 after correction. The Ratio of minimum to maximum transmission is 0.8855. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12659
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.063
_diffrn_reflns_theta_min         2.060
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3703
_reflns_number_total             4746
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4746
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0751P)²+1.5298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1348
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 C17(H17a,H17b,H17c), C16(H16a,H16b,H16c)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C12(H12), C7(H7), C6(H6), C13(H13), C15(H15)
3.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.16376(3) 0.10768(2) 0.23214(2) 0.04126(14) Uani 1 1 d . . . . .
O4 O -0.0206(3) 0.0967(2) 0.1656(3) 0.0577(9) Uani 1 1 d . . . . .
O3 O 0.0822(3) -0.0278(2) 0.1438(2) 0.0516(8) Uani 1 1 d . . . . .
C4 C -0.0982(4) -0.1260(3) 0.0343(3) 0.0368(10) Uani 1 1 d . . . . .
H4 H -0.0295 -0.1547 0.0374 0.044 Uiso 1 1 calc R . . . .
C9 C 0.1720(3) 0.2657(3) 0.0649(3) 0.0325(9) Uani 1 1 d . . . . .
C5 C -0.1064(4) -0.0372(3) 0.0792(3) 0.0368(9) Uani 1 1 d . . . . .
C14 C 0.1556(4) 0.1303(3) 0.4161(3) 0.0429(11) Uani 1 1 d . . . . .
N1 N 0.1716(3) 0.2570(2) 0.1579(2) 0.0365(8) Uani 1 1 d . . . . .
C8 C -0.0079(4) 0.0131(3) 0.1325(3) 0.0414(10) Uani 1 1 d . . . . .
O6 O 0.1999(4) 0.1925(3) 0.3733(2) 0.0701(12) Uani 1 1 d . . . . .
C3 C -0.1890(4) -0.1727(3) -0.0147(3) 0.0339(9) Uani 1 1 d . . . . .
C10 C 0.1527(4) 0.3555(3) 0.0192(3) 0.0376(10) Uani 1 1 d . . . . .
C11 C 0.1333(4) 0.4374(3) 0.0729(3) 0.0460(11) Uani 1 1 d . . . . .
H11 H 0.1181 0.4978 0.0443 0.055 Uiso 1 1 calc R . . . .
C12 C 0.1369(4) 0.4277(3) 0.1675(3) 0.0493(12) Uani 1 1 d . . . . .
H12 H 0.1260 0.4815 0.2041 0.059 Uiso 1 1 calc R . . . .
C2 C -0.2922(4) -0.1294(3) -0.0195(3) 0.0406(10) Uani 1 1 d . . . . .
C7 C -0.3012(4) -0.0414(3) 0.0267(3) 0.0495(12) Uani 1 1 d . . . . .
H7 H -0.3701 -0.0136 0.0255 0.059 Uiso 1 1 calc R . . . .
O7 O 0.3301(4) 0.0400(3) 0.2429(3) 0.0806(12) Uani 1 1 d . . . . .
C6 C -0.2098(4) 0.0050(3) 0.0740(3) 0.0482(12) Uani 1 1 d . . . . .
H6 H -0.2171 0.0648 0.1028 0.058 Uiso 1 1 calc R . . . .
O2 O -0.4809(3) -0.1243(3) -0.0771(4) 0.0888(16) Uani 1 1 d . . . . .
H2 H -0.5356 -0.1566 -0.0973 0.133 Uiso 1 1 calc GR . . . .
C1 C -0.3950(4) -0.1789(4) -0.0700(4) 0.0557(13) Uani 1 1 d . . . . .
O5 O 0.1161(4) 0.0554(3) 0.3784(3) 0.0869(15) Uani 1 1 d . . . . .
C13 C 0.1568(4) 0.3374(3) 0.2072(3) 0.0486(12) Uani 1 1 d . . . . .
H13 H 0.1604 0.3315 0.2716 0.058 Uiso 1 1 calc R . . . .
O1 O -0.3955(3) -0.2589(3) -0.1023(4) 0.0888(15) Uani 1 1 d . . . . .
C15 C 0.3453(8) -0.0397(6) 0.2011(6) 0.102(2) Uani 1 1 d . . . . .
H15 H 0.2856 -0.0710 0.1656 0.123 Uiso 1 1 calc R . . . .
N2 N 0.4486(9) -0.0803(6) 0.2077(7) 0.138(4) Uani 1 1 d . . . . .
C17 C 0.5406(8) -0.0284(9) 0.2702(10) 0.169(5) Uani 1 1 d . U . . .
H17A H 0.5825 0.0101 0.2334 0.254 Uiso 1 1 d R . . . .
H17B H 0.5873 -0.0766 0.3045 0.254 Uiso 1 1 d R . . . .
H17C H 0.5110 0.0133 0.3131 0.254 Uiso 1 1 d R . . . .
C16 C 0.4543(13) -0.1736(9) 0.1545(11) 0.214(7) Uani 1 1 d . . . . .
H16A H 0.4922 -0.2209 0.1970 0.321 Uiso 1 1 d R . . . .
H16B H 0.4952 -0.1616 0.1049 0.321 Uiso 1 1 d R . . . .
H16C H 0.3828 -0.1981 0.1286 0.321 Uiso 1 1 d R . . . .


_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 2.325(4) . ?
Cd1 O3 2.379(3) . ?
Cd1 C14 2.702(4) . ?
Cd1 N1 2.320(3) . ?
Cd1 C8 2.689(5) . ?
Cd1 O6 2.329(3) . ?
Cd1 O7 2.236(4) . ?
Cd1 O5 2.402(4) . ?
O4 C8 1.260(5) . ?
O3 C8 1.233(6) . ?
C4 C5 1.391(6) . ?
C4 C3 1.380(6) . ?
C9 N1 1.354(5) . ?
C9 C3 1.499(5) 3 ?
C9 C10 1.398(6) . ?
C5 C8 1.495(6) . ?
C5 C6 1.393(7) . ?
C14 O6 1.235(6) . ?
C14 C10 1.512(6) 4_566 ?
C14 O5 1.225(6) . ?
N1 C13 1.342(5) . ?
C3 C9 1.499(5) 3 ?
C3 C2 1.397(6) . ?
C10 C14 1.512(6) 4_565 ?
C10 C11 1.409(6) . ?
C11 C12 1.370(7) . ?
C12 C13 1.368(7) . ?
C2 C7 1.392(6) . ?
C2 C1 1.515(7) . ?
C7 C6 1.374(7) . ?
O7 C15 1.277(9) . ?
O2 C1 1.289(6) . ?
C1 O1 1.190(6) . ?
C15 N2 1.381(11) . ?
N2 C17 1.507(13) . ?
N2 C16 1.500(14) . ?

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 O3 55.22(12) . . ?
O4 Cd1 C14 102.72(14) . . ?
O4 Cd1 C8 27.92(13) . . ?
O4 Cd1 O6 115.26(14) . . ?
O4 Cd1 O5 88.76(16) . . ?
O3 Cd1 C14 122.52(13) . . ?
O3 Cd1 C8 27.30(12) . . ?
O3 Cd1 O5 95.63(12) . . ?
N1 Cd1 O4 88.78(13) . . ?
N1 Cd1 O3 118.97(12) . . ?
N1 Cd1 C14 111.57(12) . . ?
N1 Cd1 C8 105.43(13) . . ?
N1 Cd1 O6 87.17(11) . . ?
N1 Cd1 O5 135.01(13) . . ?
C8 Cd1 C14 115.32(14) . . ?
O6 Cd1 O3 149.64(12) . . ?
O6 Cd1 C14 27.15(12) . . ?
O6 Cd1 C8 136.81(15) . . ?
O6 Cd1 O5 54.08(12) . . ?
O7 Cd1 O4 145.81(15) . . ?
O7 Cd1 O3 90.87(15) . . ?
O7 Cd1 C14 99.52(16) . . ?
O7 Cd1 N1 106.76(15) . . ?
O7 Cd1 C8 118.08(16) . . ?
O7 Cd1 O6 96.16(17) . . ?
O7 Cd1 O5 100.01(18) . . ?
O5 Cd1 C14 26.94(13) . . ?
O5 Cd1 C8 92.39(14) . . ?
C8 O4 Cd1 92.3(3) . . ?
C8 O3 Cd1 90.5(3) . . ?
C3 C4 C5 121.9(4) . . ?
N1 C9 C3 115.6(3) . 3 ?
N1 C9 C10 121.4(4) . . ?
C10 C9 C3 123.0(3) . 3 ?
C4 C5 C8 121.8(4) . . ?
C4 C5 C6 118.4(4) . . ?
C6 C5 C8 119.8(4) . . ?
O6 C14 Cd1 59.3(2) . . ?
O6 C14 C10 119.6(4) . 4_566 ?
C10 C14 Cd1 178.9(4) 4_566 . ?
O5 C14 Cd1 62.7(3) . . ?
O5 C14 O6 122.1(4) . . ?
O5 C14 C10 118.3(4) . 4_566 ?
C9 N1 Cd1 123.1(3) . . ?
C13 N1 Cd1 117.2(3) . . ?
C13 N1 C9 118.8(4) . . ?
O4 C8 Cd1 59.8(3) . . ?
O4 C8 C5 118.2(5) . . ?
O3 C8 Cd1 62.2(2) . . ?
O3 C8 O4 122.0(4) . . ?
O3 C8 C5 119.9(4) . . ?
C5 C8 Cd1 177.7(3) . . ?
C14 O6 Cd1 93.5(3) . . ?
C4 C3 C9 118.4(4) . 3 ?
C4 C3 C2 119.0(4) . . ?
C2 C3 C9 122.5(4) . 3 ?
C9 C10 C14 123.4(4) . 4_565 ?
C9 C10 C11 118.0(4) . . ?
C11 C10 C14 118.5(4) . 4_565 ?
C12 C11 C10 119.7(4) . . ?
C13 C12 C11 118.7(4) . . ?
C3 C2 C1 121.2(4) . . ?
C7 C2 C3 119.3(4) . . ?
C7 C2 C1 119.4(4) . . ?
C6 C7 C2 121.0(5) . . ?
C15 O7 Cd1 121.9(5) . . ?
C7 C6 C5 120.3(4) . . ?
O2 C1 C2 113.1(4) . . ?
O1 C1 C2 123.4(5) . . ?
O1 C1 O2 123.5(5) . . ?
C14 O5 Cd1 90.3(3) . . ?
N1 C13 C12 123.3(4) . . ?
O7 C15 N2 121.3(9) . . ?
C15 N2 C17 116.5(9) . . ?
C15 N2 C16 115.4(11) . . ?
C16 N2 C17 128.0(10) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.727 0.768 813 216 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
