# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_20190401_mjl_sal_cd
_database_code_depnum_ccdc_archive 'CCDC 1909939'
loop_
_audit_author_name
_audit_author_address
'Yong Nie'
;University of Jinan
China
;
_audit_update_record             
;
2019-04-14 deposited with the CCDC.	2019-10-04 downloaded from the CCDC.
;
_audit_creation_date             2019-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 Cd3 O12'
_chemical_formula_sum            'C42 H30 Cd3 O12'
_chemical_formula_weight         1063.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cd'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9832(2)
_cell_length_b                   10.0012(4)
_cell_length_c                   11.0442(4)
_cell_angle_alpha                76.698(3)
_cell_angle_beta                 81.519(2)
_cell_angle_gamma                78.513(3)
_cell_volume                     940.89(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8401
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7450
_cell_measurement_theta_min      3.7950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.746
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22321
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.040
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  85.00   1.00    8.41    --   16.17  37.00   0.00   88
  2  ω    -53.00  35.00   1.00    8.41    --   16.17 -37.00 120.00   88
  3  ω    -53.00  85.00   1.00    8.41    --   16.17   0.00 -30.00  138
  4  ω    -67.00 -14.00   1.00    8.41    --  -16.64 120.00 179.00   53
  5  ω    -87.00 -36.00   1.00    8.41    --  -16.64 153.00 -22.00   51
  6  ω    -25.00  22.00   1.00    8.41    --  -16.64 -99.00  90.00   47
  7  ω    -51.00  -4.00   1.00    8.41    --   16.17 -57.00 -60.00   47
  8  ω    -13.00  88.00   1.00    8.41    --   16.17  19.00 120.00  101
  9  ω    -15.00  43.00   1.00    8.41    --   16.01 -77.00 -30.00   58
 10  ω      5.00  76.00   1.00    8.41    --   16.01  57.00-180.00   71
 11  ω    -19.00  15.00   1.00    8.41    --  -16.48 -99.00-150.00   34
 12  ω    -78.00 -53.00   1.00    8.41    --  -16.48 138.00  43.48   25
 13  ω     -1.00  83.00   1.00    8.41    --   16.01  57.00  30.00   84
 14  ω     35.00  88.00   1.00    8.41    --   16.01 178.00 -30.00   53
 15  ω    -68.00 -15.00   1.00    8.41    --  -16.48 121.00 179.00   53
 16  ω    -25.00  22.00   1.00    8.41    --  -16.48 -99.00 -30.00   47
 17  ω    -76.00 -24.00   1.00    8.41    --  -16.48 135.00 101.79   52
 18  ω    -75.00 -24.00   1.00    8.41    --  -16.48 134.00 -85.80   51
 19  ω    -25.00  22.00   1.00    8.41    --  -16.48 -99.00   0.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0107296000
_diffrn_orient_matrix_UB_12      0.0597533000
_diffrn_orient_matrix_UB_13      -0.0490212000
_diffrn_orient_matrix_UB_21      -0.0116924000
_diffrn_orient_matrix_UB_22      0.0435818000
_diffrn_orient_matrix_UB_23      0.0441404000
_diffrn_orient_matrix_UB_31      0.0794646000
_diffrn_orient_matrix_UB_32      0.0015332000
_diffrn_orient_matrix_UB_33      -0.0073394000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3320
_reflns_number_total             3850
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3850
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0221
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+0.7653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C13(H13), C19(H19), C17(H17), C7(H7), C2(H2), C14(H14),
 C4(H4), C18(H18), C5(H5), C3(H3), C10(H10), C12(H12), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.500000 0.000000 0.500000 0.02815(7) Uani 1 2 d S T P . .
Cd2 Cd 0.55602(2) 0.31862(2) 0.56383(2) 0.02779(6) Uani 1 1 d . . . . .
O2 O 0.54678(19) 0.21165(17) 0.40423(16) 0.0293(4) Uani 1 1 d . . . . .
O5 O 0.34821(18) 0.48644(17) 0.54136(16) 0.0299(4) Uani 1 1 d . . . . .
O3 O 0.53510(19) 0.09263(18) 0.66486(16) 0.0301(4) Uani 1 1 d . . . . .
O1 O 0.7606(2) -0.0517(2) 0.4482(2) 0.0434(5) Uani 1 1 d . . . . .
O6 O 0.1882(2) 0.7676(2) 0.44174(19) 0.0405(5) Uani 1 1 d . . . . .
O4 O 0.5520(2) 0.3268(2) 0.77069(19) 0.0457(5) Uani 1 1 d . . . . .
C15 C 0.2116(3) 0.4733(3) 0.6022(2) 0.0277(5) Uani 1 1 d . . . . .
C16 C 0.0848(3) 0.5838(3) 0.5925(2) 0.0305(6) Uani 1 1 d . . . . .
C1 C 0.6051(3) 0.0214(3) 0.7624(2) 0.0287(6) Uani 1 1 d . . . . .
C8 C 0.6454(3) 0.2379(3) 0.3029(2) 0.0322(6) Uani 1 1 d . . . . .
C9 C 0.7836(3) 0.1471(3) 0.2796(3) 0.0384(7) Uani 1 1 d . . . . .
C20 C 0.1864(3) 0.3451(3) 0.6795(3) 0.0357(6) Uani 1 1 d . . . . .
H20 H 0.266728 0.269985 0.687498 0.043 Uiso 1 1 calc R . . . .
C21 C 0.0847(3) 0.7198(3) 0.5137(3) 0.0387(7) Uani 1 1 d . . . . .
H21 H -0.007791 0.780973 0.517693 0.046 Uiso 1 1 calc R . . . .
C13 C 0.6145(4) 0.3638(3) 0.2167(3) 0.0461(7) Uani 1 1 d . . . . .
H13 H 0.523099 0.424331 0.228336 0.055 Uiso 1 1 calc R . . . .
C6 C 0.6331(3) 0.0840(3) 0.8584(2) 0.0346(6) Uani 1 1 d . . . . .
C19 C 0.0457(3) 0.3282(3) 0.7435(3) 0.0437(7) Uani 1 1 d . . . . .
H19 H 0.032999 0.241852 0.793522 0.052 Uiso 1 1 calc R . . . .
C17 C -0.0567(3) 0.5616(3) 0.6604(3) 0.0417(7) Uani 1 1 d . . . . .
H17 H -0.138976 0.634959 0.653754 0.050 Uiso 1 1 calc R . . . .
C7 C 0.5973(3) 0.2308(3) 0.8554(3) 0.0445(7) Uani 1 1 d . . . . .
H7 H 0.610279 0.257142 0.928158 0.053 Uiso 1 1 calc R . . . .
C2 C 0.6532(3) -0.1236(3) 0.7785(3) 0.0388(7) Uani 1 1 d . . . . .
H2 H 0.642969 -0.167777 0.715508 0.047 Uiso 1 1 calc R . . . .
C14 C 0.8326(3) 0.0137(3) 0.3595(3) 0.0455(7) Uani 1 1 d . . . . .
H14 H 0.932896 -0.028083 0.340763 0.055 Uiso 1 1 calc R . . . .
C4 C 0.7354(3) -0.1414(4) 0.9801(3) 0.0520(9) Uani 1 1 d . . . . .
H4 H 0.775143 -0.195820 1.052165 0.062 Uiso 1 1 calc R . . . .
C18 C -0.0777(3) 0.4370(3) 0.7353(3) 0.0461(8) Uani 1 1 d . . . . .
H18 H -0.172033 0.424956 0.779716 0.055 Uiso 1 1 calc R . . . .
C5 C 0.6960(3) -0.0006(4) 0.9661(3) 0.0469(8) Uani 1 1 d . . . . .
H5 H 0.710873 0.041128 1.029386 0.056 Uiso 1 1 calc R . . . .
C3 C 0.7147(3) -0.2018(3) 0.8841(3) 0.0478(8) Uani 1 1 d . . . . .
H3 H 0.743342 -0.297736 0.891512 0.057 Uiso 1 1 calc R . . . .
C10 C 0.8868(4) 0.1886(4) 0.1751(3) 0.0566(9) Uani 1 1 d . . . . .
H10 H 0.978948 0.129686 0.161459 0.068 Uiso 1 1 calc R . . . .
C12 C 0.7184(5) 0.3991(4) 0.1144(3) 0.0647(10) Uani 1 1 d . . . . .
H12 H 0.695535 0.483343 0.058213 0.078 Uiso 1 1 calc R . . . .
C11 C 0.8554(5) 0.3121(5) 0.0937(3) 0.0684(11) Uani 1 1 d . . . . .
H11 H 0.925047 0.337785 0.025180 0.082 Uiso 1 1 calc 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 O2 2.2291(16) 2_656 ?
Cd1 O2 2.2291(16) . ?
Cd1 O3 2.3097(18) . ?
Cd1 O3 2.3097(18) 2_656 ?
Cd1 O1 2.3097(18) . ?
Cd1 O1 2.3097(18) 2_656 ?
Cd2 O2 2.2814(18) . ?
Cd2 O5 2.2851(16) 2_666 ?
Cd2 O5 2.2496(16) . ?
Cd2 O3 2.3098(17) . ?
Cd2 O6 2.2847(18) 2_666 ?
Cd2 O4 2.300(2) . ?
O2 C8 1.331(3) . ?
O5 C15 1.325(3) . ?
O3 C1 1.316(3) . ?
O1 C14 1.222(3) . ?
O6 C21 1.229(3) . ?
O4 C7 1.228(3) . ?
C15 C16 1.419(3) . ?
C15 C20 1.407(4) . ?
C16 C21 1.436(4) . ?
C16 C17 1.408(4) . ?
C1 C6 1.423(4) . ?
C1 C2 1.406(4) . ?
C8 C9 1.413(4) . ?
C8 C13 1.399(4) . ?
C9 C14 1.446(4) . ?
C9 C10 1.407(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.376(4) . ?
C21 H21 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.382(4) . ?
C6 C7 1.433(4) . ?
C6 C5 1.413(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.387(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.358(4) . ?
C7 H7 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.369(4) . ?
C14 H14 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.360(5) . ?
C4 C3 1.385(5) . ?
C18 H18 0.9300 . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.356(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.381(5) . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O2 180.0 2_656 . ?
O2 Cd1 O3 102.37(6) . 2_656 ?
O2 Cd1 O3 77.63(6) 2_656 2_656 ?
O2 Cd1 O3 77.63(6) . . ?
O2 Cd1 O3 102.37(6) 2_656 . ?
O2 Cd1 O1 99.90(6) 2_656 . ?
O2 Cd1 O1 80.11(7) . . ?
O2 Cd1 O1 80.10(7) 2_656 2_656 ?
O2 Cd1 O1 99.90(6) . 2_656 ?
O3 Cd1 O3 180.0 . 2_656 ?
O1 Cd1 O3 91.27(7) . . ?
O1 Cd1 O3 91.27(7) 2_656 2_656 ?
O1 Cd1 O3 88.73(7) . 2_656 ?
O1 Cd1 O3 88.73(7) 2_656 . ?
O1 Cd1 O1 180.00(3) . 2_656 ?
O2 Cd2 O5 101.50(6) . 2_666 ?
O2 Cd2 O3 76.60(6) . . ?
O2 Cd2 O6 88.53(7) . 2_666 ?
O2 Cd2 O4 154.11(7) . . ?
O5 Cd2 O2 100.83(6) . . ?
O5 Cd2 O5 75.97(6) . 2_666 ?
O5 Cd2 O3 162.94(6) 2_666 . ?
O5 Cd2 O3 121.08(6) . . ?
O5 Cd2 O6 155.44(6) . 2_666 ?
O5 Cd2 O4 103.50(7) 2_666 . ?
O5 Cd2 O4 91.71(7) . . ?
O6 Cd2 O5 79.94(6) 2_666 2_666 ?
O6 Cd2 O3 83.06(6) 2_666 . ?
O6 Cd2 O4 89.25(7) 2_666 . ?
O4 Cd2 O3 77.52(7) . . ?
Cd1 O2 Cd2 104.27(7) . . ?
C8 O2 Cd1 124.73(16) . . ?
C8 O2 Cd2 116.98(15) . . ?
Cd2 O5 Cd2 104.03(6) . 2_666 ?
C15 O5 Cd2 124.04(15) . . ?
C15 O5 Cd2 130.35(15) . 2_666 ?
Cd1 O3 Cd2 100.87(6) . . ?
C1 O3 Cd1 124.51(16) . . ?
C1 O3 Cd2 125.56(15) . . ?
C14 O1 Cd1 124.82(18) . . ?
C21 O6 Cd2 127.43(17) . 2_666 ?
C7 O4 Cd2 127.1(2) . . ?
O5 C15 C16 122.9(2) . . ?
O5 C15 C20 120.3(2) . . ?
C20 C15 C16 116.8(2) . . ?
C15 C16 C21 125.4(2) . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 C21 115.0(2) . . ?
O3 C1 C6 122.9(2) . . ?
O3 C1 C2 120.9(2) . . ?
C2 C1 C6 116.2(2) . . ?
O2 C8 C9 123.4(2) . . ?
O2 C8 C13 118.8(2) . . ?
C13 C8 C9 117.7(3) . . ?
C8 C9 C14 124.6(2) . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 C14 115.9(3) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 C15 121.5(3) . . ?
C19 C20 H20 119.2 . . ?
O6 C21 C16 129.8(2) . . ?
O6 C21 H21 115.1 . . ?
C16 C21 H21 115.1 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.7(3) . . ?
C12 C13 H13 119.6 . . ?
C1 C6 C7 124.0(2) . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C7 116.2(3) . . ?
C20 C19 H19 119.2 . . ?
C20 C19 C18 121.5(3) . . ?
C18 C19 H19 119.2 . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.5(3) . . ?
C18 C17 H17 118.8 . . ?
O4 C7 C6 129.3(3) . . ?
O4 C7 H7 115.4 . . ?
C6 C7 H7 115.4 . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 H2 119.0 . . ?
O1 C14 C9 129.1(3) . . ?
O1 C14 H14 115.5 . . ?
C9 C14 H14 115.5 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.3(3) . . ?
C3 C4 H4 120.8 . . ?
C19 C18 H18 120.9 . . ?
C17 C18 C19 118.1(3) . . ?
C17 C18 H18 120.9 . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H5 119.0 . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C13 C12 H12 119.3 . . ?
C11 C12 C13 121.4(3) . . ?
C11 C12 H12 119.3 . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?

_olex2_date_sample_data_collection 2019-04-01
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.188
_oxdiff_exptl_absorpt_empirical_full_min 0.885
####################################################################### 
# 
# 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_150527_mjl_wyl_40
_database_code_depnum_ccdc_archive 'CCDC 1909941'
loop_
_audit_author_name
_audit_author_address
'Jinling Miao'
;University of Jinnan
China
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-10-04 downloaded from the CCDC.
;
_audit_creation_date             2019-06-24
_audit_creation_method           
;
Olex2 1.2
(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         'C38 H32 Cd2 N4 O8'
_chemical_formula_sum            'C38 H32 Cd2 N4 O8'
_chemical_formula_weight         897.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cd'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.5936(5)
_cell_length_b                   8.8231(3)
_cell_length_c                   16.1379(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.837(4)
_cell_angle_gamma                90
_cell_volume                     1766.78(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6580
_cell_measurement_theta_min      3.6370
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.645
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11203
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         2.991
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   55.00   1.0000    5.4350
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -99.0000    0.0000 80

#__ type_ start__ end____ width___ exp.time_
  2 omega  -11.00   83.00   1.0000    5.4350
omega____ theta____ kappa____ phi______ frames
    -       15.8569   77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -46.00   54.00   1.0000    5.4350
omega____ theta____ kappa____ phi______ frames
    -      -16.9507   19.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega  -51.00   -2.00   1.0000    5.4350
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -57.0000  150.0000 49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0571148000
_diffrn_orient_matrix_UB_12      0.0019142000
_diffrn_orient_matrix_UB_13      0.0052113000
_diffrn_orient_matrix_UB_21      0.0010069000
_diffrn_orient_matrix_UB_22      -0.0798330000
_diffrn_orient_matrix_UB_23      -0.0046291000
_diffrn_orient_matrix_UB_31      -0.0032658000
_diffrn_orient_matrix_UB_32      0.0086536000
_diffrn_orient_matrix_UB_33      -0.0440584000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2896
_reflns_number_total             3594
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         1.490
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3594
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.078
_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)+(0.0361P)²+5.0572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1046
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Rigid bond restraints
 Cd1, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cd1, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C6) = Uanis(C7) = Uanis(C12) = Uanis(C11) = Uanis(C10) = Uanis(C9) =
Uanis(C8)
4.a Rotating group:
 N2(H2B,H2A)
4.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C2(H2), C4(H4), C5(H5), C1(H1), C15(H15), C13(H13), C17(H17),
 C16(H16), C11(H11), C6(H6), C8(H8), C9(H9), C10(H10)
;
_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 0.39805(3) 0.56820(4) 0.05396(2) 0.03947(13) Uani 1 1 d . U . . .
O4 O 0.5802(3) 0.5716(4) 0.06282(19) 0.0434(7) Uani 1 1 d . . . . .
O2 O 0.2259(3) 0.6239(4) 0.0557(2) 0.0478(7) Uani 1 1 d . U . . .
O3 O 0.4481(3) 0.7142(4) 0.1769(2) 0.0511(8) Uani 1 1 d . . . . .
N1 N 0.3847(3) 0.3572(4) 0.1330(2) 0.0414(9) Uani 1 1 d . . . . .
O1 O 0.3856(3) 0.7979(4) -0.0176(2) 0.0650(8) Uani 1 1 d . U . . .
C3 C 0.3656(4) 0.1101(5) 0.2393(3) 0.0436(11) Uani 1 1 d . . . . .
C19 C 0.6590(4) 0.6313(5) 0.1177(3) 0.0378(10) Uani 1 1 d . . . . .
N2 N 0.3633(4) -0.0093(5) 0.2930(3) 0.0587(11) Uani 1 1 d . . . . .
H2B H 0.3296 0.0159 0.3335 0.070 Uiso 1 1 d GR . . . .
H2A H 0.3299 -0.0850 0.2659 0.070 Uiso 1 1 d GR . . . .
C18 C 0.7668(4) 0.6108(6) 0.1071(3) 0.0483(12) Uani 1 1 d . . . . .
H18 H 0.7810 0.5574 0.0605 0.058 Uiso 1 1 calc R . . . .
C14 C 0.6421(4) 0.7186(5) 0.1883(3) 0.0406(10) Uani 1 1 d . . . . .
C2 C 0.3753(4) 0.0899(6) 0.1549(3) 0.0532(13) Uani 1 1 d . . . . .
H2 H 0.3748 -0.0070 0.1323 0.064 Uiso 1 1 calc R . . . .
C4 C 0.3629(4) 0.2584(6) 0.2679(3) 0.0475(11) Uani 1 1 d . . . . .
H4 H 0.3541 0.2780 0.3229 0.057 Uiso 1 1 calc R . . . .
C12 C 0.1612(6) 0.7139(8) 0.0075(4) 0.0810(8) Uani 1 1 d . . . . .
C5 C 0.3733(4) 0.3750(6) 0.2142(3) 0.0467(11) Uani 1 1 d . . . . .
H5 H 0.3726 0.4733 0.2349 0.056 Uiso 1 1 calc R . . . .
C1 C 0.3853(4) 0.2141(6) 0.1061(3) 0.0508(12) Uani 1 1 d . . . . .
H1 H 0.3931 0.1978 0.0505 0.061 Uiso 1 1 calc R . . . .
C15 C 0.7315(4) 0.7768(6) 0.2438(3) 0.0507(12) Uani 1 1 d . . . . .
H15 H 0.7193 0.8355 0.2891 0.061 Uiso 1 1 calc R . . . .
C13 C 0.5384(4) 0.7540(6) 0.2104(3) 0.0494(12) Uani 1 1 d . . . . .
H13 H 0.5406 0.8165 0.2570 0.059 Uiso 1 1 calc R . . . .
C17 C 0.8515(4) 0.6673(7) 0.1635(3) 0.0596(14) Uani 1 1 d . . . . .
H17 H 0.9215 0.6497 0.1548 0.072 Uiso 1 1 calc R . . . .
C16 C 0.8349(4) 0.7504(7) 0.2337(3) 0.0616(15) Uani 1 1 d . . . . .
H16 H 0.8927 0.7866 0.2723 0.074 Uiso 1 1 calc R . . . .
C7 C 0.1931(6) 0.8320(8) -0.0426(4) 0.0810(8) Uani 1 1 d . . . . .
C11 C 0.0476(6) 0.6938(8) 0.0043(4) 0.0810(8) Uani 1 1 d . . . . .
H11 H 0.0244 0.6169 0.0363 0.097 Uiso 1 1 calc R . . . .
C6 C 0.3006(6) 0.8622(8) -0.0488(4) 0.0810(8) Uani 1 1 d . . . . .
H6 H 0.3099 0.9454 -0.0822 0.097 Uiso 1 1 calc R . . . .
C8 C 0.1107(6) 0.9251(8) -0.0918(4) 0.0810(8) Uani 1 1 d . . . . .
H8 H 0.1301 1.0042 -0.1243 0.097 Uiso 1 1 calc R . . . .
C9 C 0.0038(6) 0.8961(8) -0.0905(4) 0.0810(8) Uani 1 1 d . . . . .
H9 H -0.0483 0.9563 -0.1226 0.097 Uiso 1 1 calc R . . . .
C10 C -0.0282(6) 0.7823(8) -0.0436(4) 0.0810(8) Uani 1 1 d . . . . .
H10 H -0.1011 0.7648 -0.0442 0.097 Uiso 1 1 calc 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 2.307(3) 3_665 ?
Cd1 O4 2.273(3) . ?
Cd1 O2 2.228(3) . ?
Cd1 O3 2.359(3) . ?
Cd1 N1 2.279(4) . ?
Cd1 O1 2.324(4) . ?
O4 Cd1 2.307(3) 3_665 ?
O4 C19 1.322(5) . ?
O2 C12 1.297(7) . ?
O3 C13 1.224(6) . ?
N1 C5 1.351(6) . ?
N1 C1 1.335(6) . ?
O1 C6 1.240(7) . ?
C3 N2 1.368(6) . ?
C3 C2 1.398(7) . ?
C3 C4 1.390(7) . ?
C19 C18 1.408(6) . ?
C19 C14 1.422(6) . ?
N2 H2B 0.8672 . ?
N2 H2A 0.8670 . ?
C18 H18 0.9300 . ?
C18 C17 1.372(7) . ?
C14 C15 1.411(6) . ?
C14 C13 1.445(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.368(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(7) . ?
C12 C7 1.419(10) . ?
C12 C11 1.434(10) . ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.360(7) . ?
C13 H13 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.394(8) . ?
C16 H16 0.9300 . ?
C7 C6 1.400(10) . ?
C7 C8 1.449(8) . ?
C11 H11 0.9300 . ?
C11 C10 1.366(8) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.374(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.359(10) . ?
C10 H10 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
O4 Cd1 O4 78.39(12) . 3_665 ?
O4 Cd1 O3 79.55(11) . . ?
O4 Cd1 O3 157.94(11) 3_665 . ?
O4 Cd1 N1 98.38(13) . . ?
O4 Cd1 O1 93.89(13) 3_665 . ?
O4 Cd1 O1 90.09(13) . . ?
O2 Cd1 O4 165.85(12) . . ?
O2 Cd1 O4 112.34(12) . 3_665 ?
O2 Cd1 O3 89.39(12) . . ?
O2 Cd1 N1 90.46(13) . . ?
O2 Cd1 O1 80.24(13) . . ?
N1 Cd1 O4 92.91(12) . 3_665 ?
N1 Cd1 O3 90.59(13) . . ?
N1 Cd1 O1 170.06(14) . . ?
O1 Cd1 O3 85.82(13) . . ?
Cd1 O4 Cd1 101.61(12) . 3_665 ?
C19 O4 Cd1 125.4(3) . 3_665 ?
C19 O4 Cd1 133.0(3) . . ?
C12 O2 Cd1 129.8(4) . . ?
C13 O3 Cd1 128.4(3) . . ?
C5 N1 Cd1 118.5(3) . . ?
C1 N1 Cd1 125.9(3) . . ?
C1 N1 C5 115.6(4) . . ?
C6 O1 Cd1 125.5(5) . . ?
N2 C3 C2 122.2(5) . . ?
N2 C3 C4 120.7(5) . . ?
C4 C3 C2 117.1(4) . . ?
O4 C19 C18 119.8(4) . . ?
O4 C19 C14 123.7(4) . . ?
C18 C19 C14 116.5(4) . . ?
C3 N2 H2B 110.3 . . ?
C3 N2 H2A 109.6 . . ?
H2B N2 H2A 108.6 . . ?
C19 C18 H18 119.1 . . ?
C17 C18 C19 121.9(5) . . ?
C17 C18 H18 119.1 . . ?
C19 C14 C13 125.5(4) . . ?
C15 C14 C19 119.5(4) . . ?
C15 C14 C13 115.0(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 H2 120.3 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
O2 C12 C7 125.6(7) . . ?
O2 C12 C11 117.8(6) . . ?
C7 C12 C11 116.6(6) . . ?
N1 C5 C4 124.4(5) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
N1 C1 C2 124.3(5) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C14 C15 H15 118.7 . . ?
C16 C15 C14 122.6(5) . . ?
C16 C15 H15 118.7 . . ?
O3 C13 C14 129.8(4) . . ?
O3 C13 H13 115.1 . . ?
C14 C13 H13 115.1 . . ?
C18 C17 H17 119.2 . . ?
C18 C17 C16 121.6(5) . . ?
C16 C17 H17 119.2 . . ?
C15 C16 C17 117.8(5) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 H16 121.1 . . ?
C12 C7 C8 118.9(7) . . ?
C6 C7 C12 123.5(6) . . ?
C6 C7 C8 117.7(7) . . ?
C12 C11 H11 118.4 . . ?
C10 C11 C12 123.1(7) . . ?
C10 C11 H11 118.4 . . ?
O1 C6 C7 131.5(7) . . ?
O1 C6 H6 114.2 . . ?
C7 C6 H6 114.2 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(7) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.1(7) . . ?
C10 C9 H9 119.0 . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.5(8) . . ?
C9 C10 H10 120.3 . . ?

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 O4 C19 C18 178.5(3) . . . . ?
Cd1 O4 C19 C18 -0.3(6) 3_665 . . . ?
Cd1 O4 C19 C14 179.1(3) 3_665 . . . ?
Cd1 O4 C19 C14 -2.2(6) . . . . ?
Cd1 O2 C12 C7 -19.7(9) . . . . ?
Cd1 O2 C12 C11 160.6(4) . . . . ?
Cd1 O3 C13 C14 -3.5(8) . . . . ?
Cd1 N1 C5 C4 179.0(4) . . . . ?
Cd1 N1 C1 C2 -178.8(4) . . . . ?
Cd1 O1 C6 C7 9.0(10) . . . . ?
O4 C19 C18 C17 -178.3(5) . . . . ?
O4 C19 C14 C15 179.5(4) . . . . ?
O4 C19 C14 C13 0.2(7) . . . . ?
O2 C12 C7 C6 2.7(10) . . . . ?
O2 C12 C7 C8 -178.7(5) . . . . ?
O2 C12 C11 C10 179.5(5) . . . . ?
C3 C2 C1 N1 -1.3(8) . . . . ?
C3 C4 C5 N1 1.1(8) . . . . ?
C19 C18 C17 C16 -1.1(9) . . . . ?
C19 C14 C15 C16 -1.3(8) . . . . ?
C19 C14 C13 O3 2.9(9) . . . . ?
N2 C3 C2 C1 -175.1(5) . . . . ?
N2 C3 C4 C5 175.2(5) . . . . ?
C18 C19 C14 C15 -1.1(7) . . . . ?
C18 C19 C14 C13 179.6(5) . . . . ?
C18 C17 C16 C15 -1.3(9) . . . . ?
C14 C19 C18 C17 2.3(7) . . . . ?
C14 C15 C16 C17 2.5(9) . . . . ?
C2 C3 C4 C5 -2.2(7) . . . . ?
C4 C3 C2 C1 2.3(7) . . . . ?
C12 C7 C6 O1 2.3(11) . . . . ?
C12 C7 C8 C9 -1.2(9) . . . . ?
C12 C11 C10 C9 -0.5(9) . . . . ?
C5 N1 C1 C2 0.1(8) . . . . ?
C1 N1 C5 C4 0.0(7) . . . . ?
C15 C14 C13 O3 -176.4(5) . . . . ?
C13 C14 C15 C16 178.1(5) . . . . ?
C7 C12 C11 C10 -0.3(9) . . . . ?
C7 C8 C9 C10 0.4(9) . . . . ?
C11 C12 C7 C6 -177.5(6) . . . . ?
C11 C12 C7 C8 1.1(9) . . . . ?
C6 C7 C8 C9 177.5(6) . . . . ?
C8 C7 C6 O1 -176.3(6) . . . . ?
C8 C9 C10 C11 0.5(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
