# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 1858073'
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;
_audit_creation_date             2020-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 O6 Zn'
_chemical_formula_sum            'C22 H18 O6 Zn'
_chemical_formula_weight         443.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H O N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   5.9824(3)
_cell_length_b                   11.4997(5)
_cell_length_c                   14.2042(7)
_cell_angle_alpha                106.267(4)
_cell_angle_beta                 99.849(4)
_cell_angle_gamma                98.211(4)
_cell_volume                     905.25(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4476
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.0990
_cell_measurement_theta_min      4.0260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.232
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61158
_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_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10194
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.404
_diffrn_reflns_theta_min         4.089
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   57.00  109.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  178.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega   57.00  109.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  178.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega   57.00  109.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  178.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega  -35.00   66.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -19.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega  -31.00   63.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega  -33.00   55.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -38.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega  -33.00   55.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -38.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00  109.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  178.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
  9 omega   -4.00   76.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -99.0000 -120.0000 80

#__ type_ start__ end____ width___ exp.time_
 10 omega   24.00   96.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827 -135.0000   96.0000 72

#__ type_ start__ end____ width___ exp.time_
 11 omega   37.00  146.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000 -120.0000 109

#__ type_ start__ end____ width___ exp.time_
 12 omega   87.00  178.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00  126.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -135.0000   96.0000 86

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  110.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -90.0000 71

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   91.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00  135.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00  110.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  120.0000 71

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   98.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00   98.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
 20 omega   40.00   98.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 21 omega   39.00  110.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -120.0000 71

#__ type_ start__ end____ width___ exp.time_
 22 omega   41.00  126.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
 23 omega   70.00  178.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -90.0000 108

#__ type_ start__ end____ width___ exp.time_
 24 omega   10.00  104.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   77.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
 25 omega   10.00  104.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
 26 omega   10.00  104.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 27 omega   20.00  104.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 28 omega   10.00  104.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
 29 omega   18.00  106.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   38.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
 30 omega   20.00  104.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
 31 omega   87.00  130.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
 32 omega   70.00  178.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   60.0000 108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0000390000
_diffrn_orient_matrix_UB_12      0.1271157000
_diffrn_orient_matrix_UB_13      0.0735731000
_diffrn_orient_matrix_UB_21      -0.0749836000
_diffrn_orient_matrix_UB_22      0.0471788000
_diffrn_orient_matrix_UB_23      -0.0895210000
_diffrn_orient_matrix_UB_31      -0.2561000000
_diffrn_orient_matrix_UB_32      -0.0437708000
_diffrn_orient_matrix_UB_33      -0.0006222000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3094
_reflns_number_total             3489
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.070
_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)+(0.0632P)²+0.4472P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C20(H20), C6(H6), C17(H17), C7(H7), C21(H21), C18(H18), C15(H15),
 C4(H4), C8(H8)
;
_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
Zn1 Zn 0.74519(6) 0.42875(3) 0.36897(2) 0.03239(13) Uani 1 1 d . . . . .
O1 O 0.8011(3) 0.31445(16) 0.44514(13) 0.0352(4) Uani 1 1 d . . . . .
O4 O 0.7016(4) 0.48879(18) 0.24971(14) 0.0423(5) Uani 1 1 d . . . . .
O3 O 1.0737(4) 0.5155(2) 0.31140(14) 0.0480(5) Uani 1 1 d . . . . .
O2 O 0.8292(3) 0.59332(15) 0.48724(13) 0.0344(4) Uani 1 1 d . . . . .
O1W O 0.3980(3) 0.3892(2) 0.35737(15) 0.0397(4) Uani 1 1 d . . . . .
O5 O 1.2044(3) -0.23509(18) 0.76623(14) 0.0391(4) Uani 1 1 d . . . . .
C22 C 0.9097(5) -0.4727(2) 1.24933(18) 0.0358(6) Uani 1 1 d . . . . .
C1 C 0.9944(4) 0.3242(2) 0.50127(17) 0.0295(5) Uani 1 1 d . . . . .
C19 C 0.9564(5) -0.4111(2) 1.17238(18) 0.0322(5) Uani 1 1 d . . . . .
C16 C 1.0354(4) -0.3102(2) 1.02027(18) 0.0311(5) Uani 1 1 d . . . . .
C5 C 1.0617(4) 0.0538(2) 0.65515(18) 0.0315(5) Uani 1 1 d . . . . .
C3 C 0.8234(4) 0.1467(2) 0.55380(18) 0.0321(5) Uani 1 1 d . . . . .
H3 H 0.6782 0.1495 0.5195 0.038 Uiso 1 1 calc R . . . .
C20 C 1.1794(5) -0.3593(3) 1.1716(2) 0.0389(6) Uani 1 1 d . . . . .
H20 H 1.3033 -0.3583 1.2215 0.047 Uiso 1 1 calc R . . . .
C2 C 1.0177(4) 0.2304(2) 0.55530(17) 0.0286(5) Uani 1 1 d . . . . .
C6 C 1.2558(4) 0.1374(2) 0.6548(2) 0.0344(5) Uani 1 1 d . . . . .
H6 H 1.4019 0.1336 0.6876 0.041 Uiso 1 1 calc R . . . .
C14 C 1.0522(4) -0.1846(2) 0.79744(18) 0.0296(5) Uani 1 1 d . . . . .
C13 C 0.9578(4) -0.2126(2) 0.88162(17) 0.0298(5) Uani 1 1 d . . . . .
C17 C 0.8130(5) -0.3610(3) 1.0227(2) 0.0384(6) Uani 1 1 d . . . . .
H17 H 0.6886 -0.3619 0.9731 0.046 Uiso 1 1 calc R . . . .
C7 C 1.2337(4) 0.2252(2) 0.60658(19) 0.0326(5) Uani 1 1 d . . . . .
H7 H 1.3642 0.2813 0.6084 0.039 Uiso 1 1 calc R . . . .
C21 C 1.2179(5) -0.3089(3) 1.0963(2) 0.0384(6) Uani 1 1 d . . . . .
H21 H 1.3681 -0.2736 1.0967 0.046 Uiso 1 1 calc R . . . .
C18 C 0.7735(5) -0.4105(3) 1.0983(2) 0.0376(6) Uani 1 1 d . . . . .
H18 H 0.6230 -0.4436 1.0992 0.045 Uiso 1 1 calc R . . . .
C15 C 1.0869(5) -0.2672(2) 0.93611(18) 0.0321(5) Uani 1 1 d . . . . .
H15 H 1.2267 -0.2795 0.9188 0.039 Uiso 1 1 calc R . . . .
C4 C 0.8449(4) 0.0594(2) 0.60299(19) 0.0326(5) Uani 1 1 d . . . . .
H4 H 0.7140 0.0039 0.6014 0.039 Uiso 1 1 calc R . . . .
C9 C 0.9623(4) -0.0912(2) 0.75419(18) 0.0307(5) Uani 1 1 d . . . . .
C8 C 1.0985(4) -0.0405(2) 0.70453(19) 0.0335(5) Uani 1 1 d . . . . .
H8 H 1.2356 -0.0691 0.7007 0.040 Uiso 1 1 calc R . . . .
C10 C 0.7374(5) -0.0575(3) 0.7746(2) 0.0376(6) Uani 1 1 d . . . . .
H10A H 0.6093 -0.1190 0.7274 0.045 Uiso 1 1 calc R . . . .
H10B H 0.7272 0.0218 0.7645 0.045 Uiso 1 1 calc R . . . .
C12 C 0.7362(5) -0.1729(3) 0.9009(2) 0.0372(6) Uani 1 1 d . . . . .
H12A H 0.7290 -0.1648 0.9700 0.045 Uiso 1 1 calc R . . . .
H12B H 0.6055 -0.2361 0.8576 0.045 Uiso 1 1 calc R . . . .
C11 C 0.7181(5) -0.0502(3) 0.8816(2) 0.0406(6) Uani 1 1 d . . . . .
H11A H 0.5708 -0.0295 0.8922 0.049 Uiso 1 1 calc R . . . .
H11B H 0.8406 0.0147 0.9290 0.049 Uiso 1 1 calc R . . . .
H1WA H 0.348(7) 0.385(4) 0.403(3) 0.062(12) Uiso 1 1 d . . . . .
H1WB H 0.317(7) 0.432(4) 0.330(3) 0.058(11) 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
Zn1 O1 1.9516(16) . ?
Zn1 O4 1.9924(18) . ?
Zn1 O3 2.444(2) . ?
Zn1 O2 2.0773(18) . ?
Zn1 O1W 2.029(2) . ?
Zn1 C22 2.544(2) 1_564 ?
O1 C1 1.258(3) . ?
O4 C22 1.262(4) 1_564 ?
O3 C22 1.252(3) 1_564 ?
O2 C1 1.268(3) 2_766 ?
O1W H1WA 0.77(4) . ?
O1W H1WB 0.86(4) . ?
O5 C14 1.228(3) . ?
C22 Zn1 2.544(2) 1_546 ?
C22 O4 1.262(4) 1_546 ?
C22 O3 1.252(3) 1_546 ?
C22 C19 1.502(3) . ?
C1 O2 1.268(3) 2_766 ?
C1 C2 1.497(3) . ?
C19 C20 1.384(4) . ?
C19 C18 1.385(4) . ?
C16 C17 1.385(4) . ?
C16 C21 1.394(4) . ?
C16 C15 1.478(3) . ?
C5 C6 1.399(3) . ?
C5 C4 1.399(4) . ?
C5 C8 1.470(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.393(3) . ?
C3 C4 1.383(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(3) . ?
C2 C7 1.389(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(3) . ?
C14 C13 1.499(3) . ?
C14 C9 1.497(3) . ?
C13 C15 1.340(3) . ?
C13 C12 1.506(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(3) . ?
C7 H7 0.9300 . ?
C21 H21 0.9300 . ?
C18 H18 0.9300 . ?
C15 H15 0.9300 . ?
C4 H4 0.9300 . ?
C9 C8 1.338(3) . ?
C9 C10 1.505(4) . ?
C8 H8 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.524(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.525(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?

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 Zn1 O4 157.69(8) . . ?
O1 Zn1 O3 116.62(7) . . ?
O1 Zn1 O2 99.11(7) . . ?
O1 Zn1 O1W 92.49(8) . . ?
O1 Zn1 C22 142.18(9) . 1_564 ?
O4 Zn1 O3 58.17(8) . . ?
O4 Zn1 O2 101.93(7) . . ?
O4 Zn1 O1W 91.39(8) . . ?
O4 Zn1 C22 29.20(9) . 1_564 ?
O3 Zn1 C22 28.99(8) . 1_564 ?
O2 Zn1 O3 85.84(7) . . ?
O2 Zn1 C22 93.60(7) . 1_564 ?
O1W Zn1 O3 149.44(7) . . ?
O1W Zn1 O2 99.22(8) . . ?
O1W Zn1 C22 120.49(9) . 1_564 ?
C1 O1 Zn1 122.36(15) . . ?
C22 O4 Zn1 100.44(16) 1_564 . ?
C22 O3 Zn1 79.96(16) 1_564 . ?
C1 O2 Zn1 122.00(15) 2_766 . ?
Zn1 O1W H1WA 121(3) . . ?
Zn1 O1W H1WB 116(3) . . ?
H1WA O1W H1WB 106(4) . . ?
O4 C22 Zn1 50.37(12) 1_546 1_546 ?
O4 C22 C19 118.1(2) 1_546 . ?
O3 C22 Zn1 71.05(14) 1_546 1_546 ?
O3 C22 O4 121.4(2) 1_546 1_546 ?
O3 C22 C19 120.5(3) 1_546 . ?
C19 C22 Zn1 168.1(2) . 1_546 ?
O1 C1 O2 123.9(2) . 2_766 ?
O1 C1 C2 117.7(2) . . ?
O2 C1 C2 118.4(2) 2_766 . ?
C20 C19 C22 121.4(2) . . ?
C20 C19 C18 119.3(2) . . ?
C18 C19 C22 119.3(2) . . ?
C17 C16 C21 118.2(2) . . ?
C17 C16 C15 122.4(2) . . ?
C21 C16 C15 119.2(2) . . ?
C6 C5 C8 118.1(2) . . ?
C4 C5 C6 118.3(2) . . ?
C4 C5 C8 123.4(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C3 C2 C1 120.4(2) . . ?
C7 C2 C1 120.3(2) . . ?
C7 C2 C3 119.3(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
O5 C14 C13 120.6(2) . . ?
O5 C14 C9 120.6(2) . . ?
C9 C14 C13 118.8(2) . . ?
C14 C13 C12 118.4(2) . . ?
C15 C13 C14 115.8(2) . . ?
C15 C13 C12 125.8(2) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.3(2) . . ?
C6 C7 H7 119.8 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.1(2) . . ?
C20 C21 H21 119.4 . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C16 C15 H15 115.9 . . ?
C13 C15 C16 128.2(2) . . ?
C13 C15 H15 115.9 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4 119.7 . . ?
C14 C9 C10 118.1(2) . . ?
C8 C9 C14 115.9(2) . . ?
C8 C9 C10 125.9(2) . . ?
C5 C8 H8 115.5 . . ?
C9 C8 C5 129.0(2) . . ?
C9 C8 H8 115.5 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 C11 111.4(2) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C13 C12 C11 112.0(2) . . ?
H12A C12 H12B 107.9 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C10 C11 C12 111.0(2) . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?

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
Zn1 O1 C1 O2 -1.1(3) . . . 2_766 ?
Zn1 O1 C1 C2 -179.43(15) . . . . ?
Zn1 C22 C19 C20 162.2(7) 1_546 . . . ?
Zn1 C22 C19 C18 -20.5(10) 1_546 . . . ?
O1 C1 C2 C3 -8.6(3) . . . . ?
O1 C1 C2 C7 170.7(2) . . . . ?
O4 C22 C19 C20 175.7(2) 1_546 . . . ?
O4 C22 C19 C18 -7.0(4) 1_546 . . . ?
O3 C22 C19 C20 -3.9(4) 1_546 . . . ?
O3 C22 C19 C18 173.4(2) 1_546 . . . ?
O2 C1 C2 C3 173.0(2) 2_766 . . . ?
O2 C1 C2 C7 -7.7(3) 2_766 . . . ?
O5 C14 C13 C15 17.0(3) . . . . ?
O5 C14 C13 C12 -165.8(2) . . . . ?
O5 C14 C9 C8 -19.1(4) . . . . ?
O5 C14 C9 C10 164.2(2) . . . . ?
C22 C19 C20 C21 176.6(2) . . . . ?
C22 C19 C18 C17 -176.1(2) . . . . ?
C1 C2 C7 C6 -178.8(2) . . . . ?
C19 C20 C21 C16 -0.6(4) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C5 C6 C7 C2 -1.5(4) . . . . ?
C3 C2 C7 C6 0.5(4) . . . . ?
C20 C19 C18 C17 1.3(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C6 C5 C4 C3 -1.0(4) . . . . ?
C6 C5 C8 C9 147.0(3) . . . . ?
C14 C13 C15 C16 -177.3(2) . . . . ?
C14 C13 C12 C11 -35.5(3) . . . . ?
C14 C9 C8 C5 -179.1(2) . . . . ?
C14 C9 C10 C11 38.6(3) . . . . ?
C13 C14 C9 C8 159.1(2) . . . . ?
C13 C14 C9 C10 -17.6(3) . . . . ?
C13 C12 C11 C10 56.9(3) . . . . ?
C17 C16 C21 C20 1.3(4) . . . . ?
C17 C16 C15 C13 35.7(4) . . . . ?
C21 C16 C17 C18 -0.7(4) . . . . ?
C21 C16 C15 C13 -149.4(3) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C15 C16 C17 C18 174.2(3) . . . . ?
C15 C16 C21 C20 -173.8(3) . . . . ?
C15 C13 C12 C11 141.4(3) . . . . ?
C4 C5 C6 C7 1.7(4) . . . . ?
C4 C5 C8 C9 -37.3(4) . . . . ?
C4 C3 C2 C1 179.5(2) . . . . ?
C4 C3 C2 C7 0.1(4) . . . . ?
C9 C14 C13 C15 -161.3(2) . . . . ?
C9 C14 C13 C12 16.0(3) . . . . ?
C9 C10 C11 C12 -58.4(3) . . . . ?
C8 C5 C6 C7 177.6(2) . . . . ?
C8 C5 C4 C3 -176.7(2) . . . . ?
C8 C9 C10 C11 -137.8(3) . . . . ?
C10 C9 C8 C5 -2.7(5) . . . . ?
C12 C13 C15 C16 5.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1858075'
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;
_audit_creation_date             2020-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Cd O6'
_chemical_formula_sum            'C22 H18 Cd O6'
_chemical_formula_weight         490.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cd C H O N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   5.99377(17)
_cell_length_b                   20.9969(6)
_cell_length_c                   14.6167(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.052(3)
_cell_angle_gamma                90
_cell_volume                     1829.27(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2699
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.1780
_cell_measurement_theta_min      4.2250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53512
_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_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7178
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.207
_diffrn_reflns_theta_min         6.089
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -3.00   50.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -38.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega   83.00  108.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  178.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00   63.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -77.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega    8.00   35.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -99.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   68.00   94.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827   38.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   56.00  104.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827   38.0000   60.0000 48

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   71.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -99.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
  8 omega   -3.00   32.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -99.0000  -60.0000 35

#__ type_ start__ end____ width___ exp.time_
  9 omega   18.00   54.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827   38.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega   93.00  134.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
 11 omega   43.00   90.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 47

#__ type_ start__ end____ width___ exp.time_
 12 omega   94.00  175.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   90.0000 81

#__ type_ start__ end____ width___ exp.time_
 13 omega   46.00   83.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
 14 omega   66.00   92.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00   70.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
 16 omega   45.00   84.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
 17 omega  101.00  150.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -60.0000 49

#__ type_ start__ end____ width___ exp.time_
 18 omega   57.00  108.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -120.0000 51

#__ type_ start__ end____ width___ exp.time_
 19 omega  104.00  143.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
 20 omega   55.00  126.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -30.0000 71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0649498000
_diffrn_orient_matrix_UB_12      0.0198551000
_diffrn_orient_matrix_UB_13      0.1007576000
_diffrn_orient_matrix_UB_21      0.0222924000
_diffrn_orient_matrix_UB_22      0.0697242000
_diffrn_orient_matrix_UB_23      -0.0306478000
_diffrn_orient_matrix_UB_31      -0.2491290000
_diffrn_orient_matrix_UB_32      0.0114242000
_diffrn_orient_matrix_UB_33      0.0118866000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3027
_reflns_number_total             3530
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         3.803
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3530
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0730
_refine_ls_restrained_S_all      1.176
_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)+(0.1055P)²+7.1969P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.1999
_refine_special_details          
;
Absorption correction was not completed, and the structure was confirmed to be correct based on existing conclusions and other characteristics
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C12(H12A,H12B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C7(H7), C8(H8), C15(H15), C18(H18), C21(H21), C20(H20),
 C6(H6), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.62330(8) -0.04339(2) 0.39486(4) 0.0295(2) Uani 1 1 d . . . . .
O2 O 0.3288(10) 0.0449(2) 0.4436(4) 0.0385(13) Uani 1 1 d . . . . .
O3 O 0.3447(9) 0.8751(3) 0.4128(4) 0.0354(12) Uani 1 1 d . . . . .
O5 O 0.0631(9) 0.4587(2) 0.2648(4) 0.0333(12) Uani 1 1 d . . . . .
O4 O 0.6717(9) 0.8524(3) 0.3662(4) 0.0392(13) Uani 1 1 d . . . . .
O1 O 0.6312(10) 0.0603(3) 0.3720(5) 0.0414(14) Uani 1 1 d . . . . .
O1W O 0.9939(10) -0.0402(3) 0.3747(5) 0.0465(16) Uani 1 1 d . . . . .
H1WA H 1.0630 -0.0748 0.3962 0.070 Uiso 1 1 d GR . . . .
H1WB H 1.0589 -0.0075 0.4038 0.070 Uiso 1 1 d GR . . . .
C1 C 0.4551(13) 0.0814(4) 0.4016(5) 0.0335(17) Uani 1 1 d . . . . .
C22 C 0.4829(14) 0.8351(4) 0.3861(5) 0.0317(16) Uani 1 1 d . . . . .
C2 C 0.3989(12) 0.1500(3) 0.3883(5) 0.0287(15) Uani 1 1 d . . . . .
C11 C 0.3697(12) 0.5189(4) 0.3326(5) 0.0271(14) Uani 1 1 d . . . . .
C9 C 0.3635(12) 0.3967(3) 0.3349(5) 0.0288(15) Uani 1 1 d . . . . .
C5 C 0.2945(12) 0.2790(4) 0.3564(5) 0.0307(15) Uani 1 1 d . . . . .
C10 C 0.2522(12) 0.4580(3) 0.3065(5) 0.0244(14) Uani 1 1 d . . . . .
C4 C 0.4941(13) 0.2526(4) 0.3323(6) 0.0333(17) Uani 1 1 d . . . . .
H4 H 0.5946 0.2784 0.3051 0.040 Uiso 1 1 calc R . . . .
C3 C 0.5444(13) 0.1907(4) 0.3473(6) 0.0340(17) Uani 1 1 d . . . . .
H3 H 0.6785 0.1746 0.3301 0.041 Uiso 1 1 calc R . . . .
C7 C 0.2000(14) 0.1749(4) 0.4135(6) 0.0347(17) Uani 1 1 d . . . . .
H7 H 0.1014 0.1491 0.4417 0.042 Uiso 1 1 calc R . . . .
C8 C 0.2310(12) 0.3452(4) 0.3361(5) 0.0293(15) Uani 1 1 d . . . . .
H8 H 0.0782 0.3526 0.3222 0.035 Uiso 1 1 calc R . . . .
C19 C 0.4233(12) 0.7663(3) 0.3793(5) 0.0291(15) Uani 1 1 d . . . . .
C14 C 0.6118(12) 0.3972(4) 0.3619(6) 0.0360(17) Uani 1 1 d . . . . .
H14A H 0.6530 0.3600 0.3993 0.043 Uiso 1 1 calc R . . . .
H14B H 0.6892 0.3947 0.3070 0.043 Uiso 1 1 calc R . . . .
C15 C 0.2417(13) 0.5712(4) 0.3329(5) 0.0312(16) Uani 1 1 d . . . . .
H15 H 0.0885 0.5649 0.3183 0.037 Uiso 1 1 calc R . . . .
C16 C 0.3102(12) 0.6365(4) 0.3528(5) 0.0323(16) Uani 1 1 d . . . . .
C12 C 0.6188(12) 0.5160(4) 0.3624(6) 0.0338(17) Uani 1 1 d . . . . .
H12A H 0.6998 0.5185 0.3085 0.041 Uiso 1 1 calc R . . . .
H12B H 0.6614 0.5525 0.4010 0.041 Uiso 1 1 calc R . . . .
C18 C 0.5672(14) 0.7251(4) 0.3425(7) 0.0395(19) Uani 1 1 d . . . . .
H18 H 0.7042 0.7402 0.3271 0.047 Uiso 1 1 calc R . . . .
C21 C 0.1695(13) 0.6794(4) 0.3928(6) 0.0356(17) Uani 1 1 d . . . . .
H21 H 0.0360 0.6645 0.4120 0.043 Uiso 1 1 calc R . . . .
C20 C 0.2224(14) 0.7424(4) 0.4043(6) 0.0369(18) Uani 1 1 d . . . . .
H20 H 0.1224 0.7697 0.4292 0.044 Uiso 1 1 calc R . . . .
C6 C 0.1491(13) 0.2382(4) 0.3966(6) 0.0360(18) Uani 1 1 d . . . . .
H6 H 0.0136 0.2542 0.4124 0.043 Uiso 1 1 calc R . . . .
C13 C 0.6855(14) 0.4559(4) 0.4145(6) 0.0377(18) Uani 1 1 d . . . . .
H13A H 0.8473 0.4551 0.4284 0.045 Uiso 1 1 calc R . . . .
H13B H 0.6198 0.4561 0.4724 0.045 Uiso 1 1 calc R . . . .
C17 C 0.5139(13) 0.6618(4) 0.3278(6) 0.0364(18) Uani 1 1 d . . . . .
H17 H 0.6133 0.6354 0.3010 0.044 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 2.348(6) 3_656 ?
Cd1 O3 2.425(5) 1_545 ?
Cd1 O5 2.479(6) 2_545 ?
Cd1 O4 2.253(6) 1_545 ?
Cd1 O1 2.204(6) . ?
Cd1 O1W 2.272(6) . ?
Cd1 C22 2.686(8) 1_545 ?
O2 Cd1 2.348(6) 3_656 ?
O2 C1 1.278(10) . ?
O3 Cd1 2.425(5) 1_565 ?
O3 C22 1.270(10) . ?
O5 Cd1 2.479(6) 2 ?
O5 C10 1.229(9) . ?
O4 Cd1 2.253(6) 1_565 ?
O4 C22 1.252(10) . ?
O1 C1 1.263(10) . ?
O1W H1WA 0.8776 . ?
O1W H1WB 0.8776 . ?
C1 C2 1.487(10) . ?
C22 Cd1 2.686(8) 1_565 ?
C22 C19 1.488(10) . ?
C2 C3 1.399(11) . ?
C2 C7 1.387(11) . ?
C11 C10 1.490(9) . ?
C11 C15 1.340(11) . ?
C11 C12 1.512(10) . ?
C9 C10 1.489(9) . ?
C9 C8 1.343(10) . ?
C9 C14 1.499(10) . ?
C5 C4 1.397(11) . ?
C5 C8 1.464(10) . ?
C5 C6 1.394(11) . ?
C4 H4 0.9300 . ?
C4 C3 1.348(11) . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.381(11) . ?
C8 H8 0.9300 . ?
C19 C18 1.370(11) . ?
C19 C20 1.388(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.495(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.451(11) . ?
C16 C21 1.403(11) . ?
C16 C17 1.415(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.507(11) . ?
C18 H18 0.9300 . ?
C18 C17 1.378(11) . ?
C21 H21 0.9300 . ?
C21 C20 1.366(11) . ?
C20 H20 0.9300 . ?
C6 H6 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C17 H17 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 O3 83.94(19) 3_656 1_545 ?
O2 Cd1 O5 160.3(2) 3_656 2_545 ?
O2 Cd1 C22 92.3(2) 3_656 1_545 ?
O3 Cd1 O5 82.36(18) 1_545 2_545 ?
O3 Cd1 C22 28.2(2) 1_545 1_545 ?
O5 Cd1 C22 82.20(19) 2_545 1_545 ?
O4 Cd1 O2 99.8(2) 1_545 3_656 ?
O4 Cd1 O3 55.80(19) 1_545 1_545 ?
O4 Cd1 O5 84.05(19) 1_545 2_545 ?
O4 Cd1 O1W 81.8(2) 1_545 . ?
O4 Cd1 C22 27.6(2) 1_545 1_545 ?
O1 Cd1 O2 99.4(2) . 3_656 ?
O1 Cd1 O3 137.7(2) . 1_545 ?
O1 Cd1 O5 81.6(2) . 2_545 ?
O1 Cd1 O4 157.8(2) . 1_545 ?
O1 Cd1 O1W 85.1(2) . . ?
O1 Cd1 C22 160.5(2) . 1_545 ?
O1W Cd1 O2 96.5(2) . 3_656 ?
O1W Cd1 O3 136.76(19) . 1_545 ?
O1W Cd1 O5 103.1(2) . 2_545 ?
O1W Cd1 C22 109.1(2) . 1_545 ?
C1 O2 Cd1 118.4(5) . 3_656 ?
C22 O3 Cd1 87.4(5) . 1_565 ?
C10 O5 Cd1 140.1(5) . 2 ?
C22 O4 Cd1 95.8(5) . 1_565 ?
C1 O1 Cd1 105.2(5) . . ?
Cd1 O1W H1WA 111.1 . . ?
Cd1 O1W H1WB 110.5 . . ?
H1WA O1W H1WB 107.8 . . ?
O2 C1 C2 120.4(7) . . ?
O1 C1 O2 120.9(8) . . ?
O1 C1 C2 118.7(7) . . ?
O3 C22 Cd1 64.4(4) . 1_565 ?
O3 C22 C19 120.2(7) . . ?
O4 C22 Cd1 56.6(4) . 1_565 ?
O4 C22 O3 121.0(7) . . ?
O4 C22 C19 118.8(7) . . ?
C19 C22 Cd1 175.4(6) . 1_565 ?
C3 C2 C1 120.3(7) . . ?
C7 C2 C1 121.3(7) . . ?
C7 C2 C3 118.4(7) . . ?
C10 C11 C12 117.7(6) . . ?
C15 C11 C10 116.7(6) . . ?
C15 C11 C12 125.5(7) . . ?
C10 C9 C14 118.1(6) . . ?
C8 C9 C10 116.9(6) . . ?
C8 C9 C14 125.0(7) . . ?
C4 C5 C8 122.4(7) . . ?
C6 C5 C4 117.0(7) . . ?
C6 C5 C8 120.5(7) . . ?
O5 C10 C11 120.2(6) . . ?
O5 C10 C9 120.7(6) . . ?
C9 C10 C11 119.0(6) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.6(7) . . ?
C3 C4 H4 119.2 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(7) . . ?
C4 C3 H3 119.3 . . ?
C2 C7 H7 120.2 . . ?
C6 C7 C2 119.7(7) . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C5 128.8(7) . . ?
C9 C8 H8 115.6 . . ?
C5 C8 H8 115.6 . . ?
C18 C19 C22 118.8(7) . . ?
C18 C19 C20 118.3(7) . . ?
C20 C19 C22 122.8(7) . . ?
C9 C14 H14A 109.2 . . ?
C9 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C13 C14 C9 111.8(6) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C11 C15 H15 115.7 . . ?
C11 C15 C16 128.6(7) . . ?
C16 C15 H15 115.7 . . ?
C21 C16 C15 121.4(7) . . ?
C21 C16 C17 116.0(7) . . ?
C17 C16 C15 122.4(7) . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 112.4(6) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C19 C18 H18 119.2 . . ?
C19 C18 C17 121.7(7) . . ?
C17 C18 H18 119.2 . . ?
C16 C21 H21 118.9 . . ?
C20 C21 C16 122.1(7) . . ?
C20 C21 H21 118.9 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(8) . . ?
C21 C20 H20 119.6 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(7) . . ?
C7 C6 H6 119.0 . . ?
C14 C13 C12 112.5(8) . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(7) . . ?
C18 C17 H17 119.5 . . ?

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 O2 C1 O1 96.0(8) 3_656 . . . ?
Cd1 O2 C1 C2 -83.0(7) 3_656 . . . ?
Cd1 O3 C22 O4 0.4(7) 1_565 . . . ?
Cd1 O3 C22 C19 179.6(6) 1_565 . . . ?
Cd1 O5 C10 C11 92.5(8) 2 . . . ?
Cd1 O5 C10 C9 -89.9(9) 2 . . . ?
Cd1 O4 C22 O3 -0.5(8) 1_565 . . . ?
Cd1 O4 C22 C19 -179.6(6) 1_565 . . . ?
Cd1 O1 C1 O2 6.6(9) . . . . ?
Cd1 O1 C1 C2 -174.4(5) . . . . ?
O2 C1 C2 C3 176.1(7) . . . . ?
O2 C1 C2 C7 -5.6(11) . . . . ?
O3 C22 C19 C18 174.2(8) . . . . ?
O3 C22 C19 C20 -2.4(12) . . . . ?
O4 C22 C19 C18 -6.6(11) . . . . ?
O4 C22 C19 C20 176.8(8) . . . . ?
O1 C1 C2 C3 -2.9(11) . . . . ?
O1 C1 C2 C7 175.4(7) . . . . ?
C1 C2 C3 C4 178.2(8) . . . . ?
C1 C2 C7 C6 -177.3(7) . . . . ?
C22 C19 C18 C17 -174.9(8) . . . . ?
C22 C19 C20 C21 176.8(8) . . . . ?
C2 C7 C6 C5 -1.5(13) . . . . ?
C11 C15 C16 C21 -149.1(8) . . . . ?
C11 C15 C16 C17 35.3(13) . . . . ?
C11 C12 C13 C14 55.0(10) . . . . ?
C9 C14 C13 C12 -56.5(10) . . . . ?
C5 C4 C3 C2 -0.3(13) . . . . ?
C10 C11 C15 C16 -178.2(8) . . . . ?
C10 C11 C12 C13 -34.6(10) . . . . ?
C10 C9 C8 C5 176.7(7) . . . . ?
C10 C9 C14 C13 37.9(10) . . . . ?
C4 C5 C8 C9 -34.3(13) . . . . ?
C4 C5 C6 C7 1.1(12) . . . . ?
C3 C2 C7 C6 1.0(12) . . . . ?
C7 C2 C3 C4 -0.1(12) . . . . ?
C8 C9 C10 O5 -17.7(11) . . . . ?
C8 C9 C10 C11 159.9(7) . . . . ?
C8 C9 C14 C13 -140.5(8) . . . . ?
C8 C5 C4 C3 -176.6(8) . . . . ?
C8 C5 C6 C7 177.6(8) . . . . ?
C19 C18 C17 C16 -2.0(14) . . . . ?
C14 C9 C10 O5 163.7(7) . . . . ?
C14 C9 C10 C11 -18.6(10) . . . . ?
C14 C9 C8 C5 -4.9(14) . . . . ?
C15 C11 C10 O5 18.5(11) . . . . ?
C15 C11 C10 C9 -159.1(7) . . . . ?
C15 C11 C12 C13 141.0(8) . . . . ?
C15 C16 C21 C20 -173.9(8) . . . . ?
C15 C16 C17 C18 175.8(8) . . . . ?
C16 C21 C20 C19 -2.1(14) . . . . ?
C12 C11 C10 O5 -165.4(7) . . . . ?
C12 C11 C10 C9 16.9(10) . . . . ?
C12 C11 C15 C16 6.1(13) . . . . ?
C18 C19 C20 C21 0.2(13) . . . . ?
C21 C16 C17 C18 0.1(13) . . . . ?
C20 C19 C18 C17 1.8(14) . . . . ?
C6 C5 C4 C3 -0.2(12) . . . . ?
C6 C5 C8 C9 149.5(8) . . . . ?
C17 C16 C21 C20 1.9(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 1858074'
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;
_audit_creation_date             2020-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Cd O6'
_chemical_formula_sum            'C22 H18 Cd O6'
_chemical_formula_weight         490.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cd C H O N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   5.9985(3)
_cell_length_b                   11.6150(9)
_cell_length_c                   14.3679(9)
_cell_angle_alpha                107.300(6)
_cell_angle_beta                 99.607(5)
_cell_angle_gamma                100.199(5)
_cell_volume                     914.62(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2593
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.1270
_cell_measurement_theta_min      4.0580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.3a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5724
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.319
_diffrn_reflns_theta_min         4.107
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00 103.00   1.00    1.50    --   36.58  38.00 -30.00   85
  2  ω     52.00  78.00   1.00    1.50    --   36.58  77.00-150.00   26
  3  ω     44.00  98.00   1.00    1.50    --   36.58  57.00-180.00   54
  4  ω     48.00  75.00   1.00    7.50    --  108.00 -30.00 -90.00   27
  5  ω     42.00  88.00   1.00    7.50    --  108.00 -30.00 -60.00   46
  6  ω     90.00 170.00   1.00    7.50    --  108.00  30.00 -60.00   80
  7  ω    102.00 143.00   1.00    7.50    --  108.00 111.00  30.00   41
  8  ω     84.00 126.00   1.00    7.50    --  108.00 178.00 120.00   42
  9  ω     82.00 108.00   1.00    1.50    --   36.58 178.00  30.00   26
 10  ω     60.00 104.00   1.00    1.50    --   36.58 178.00-150.00   44
 11  ω     88.00 163.00   1.00    7.50    --  108.00  30.00-150.00   75
 12  ω     81.00 107.00   1.00    7.50    --  108.00 -95.00-180.00   26
 13  ω     40.00 108.00   1.00    7.50    --  108.00 -95.00-120.00   68
 14  ω     52.00 105.00   1.00    7.50    --  108.00 -95.00   0.00   53
 15  ω     58.00  91.00   1.00    7.50    --  108.00 -30.00  30.00   33
 16  ω     44.00 109.00   1.00    7.50    --  108.00 -95.00  90.00   65
 17  ω     43.00 125.00   1.00    7.50    --  108.00 -61.00 120.00   82
 18  ω     39.00  70.00   1.00    7.50    --  108.00 -30.00  90.00   31
 19  ω     38.00  89.00   1.00    7.50    --  108.00 -30.00   0.00   51
 20  ω     40.00  97.00   1.00    7.50    --  108.00 -45.00-120.00   57
 21  ω     37.00  76.00   1.00    1.50    --   36.58 -99.00-180.00   39
 22  ω      2.00  55.00   1.00    1.50    --   36.58 -38.00 -60.00   53
 23  ω     21.00  75.00   1.00    1.50    --   36.58 -99.00  30.00   54
 24  ω     -9.00  35.00   1.00    1.50    --   36.58 -77.00 120.00   44
 25  ω    -33.00  52.00   1.00    1.50    --   36.58 -38.00  30.00   85
;
_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      0.0303697000
_diffrn_orient_matrix_UB_12      0.0995200000
_diffrn_orient_matrix_UB_13      -0.0507892000
_diffrn_orient_matrix_UB_21      -0.0257479000
_diffrn_orient_matrix_UB_22      0.0974626000
_diffrn_orient_matrix_UB_23      0.0947222000
_diffrn_orient_matrix_UB_31      0.2654048000
_diffrn_orient_matrix_UB_32      0.0329208000
_diffrn_orient_matrix_UB_33      0.0422888000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3187
_reflns_number_total             3478
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.3a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.3a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.3a (Rigaku OD, 2015)'
_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         0.774
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.033
_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)+(0.0413P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0814
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Rotating group:
 O1W(H1WA)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C3(H3), C20(H20), C8(H8), C18(H18), C15(H15),
 C21(H21), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_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 0.27012(4) 0.92260(2) -0.13243(2) 0.02875(9) Uani 1 1 d . . . . .
O4 O 0.5638(5) 0.0236(3) 0.80275(19) 0.0360(5) Uani 1 1 d . . . . .
O5 O 0.7013(4) 0.2659(2) 0.26216(18) 0.0327(5) Uani 1 1 d . . . . .
O1 O 0.2450(5) 0.7926(3) -0.0476(2) 0.0411(6) Uani 1 1 d . . . . .
O3 O 0.1894(5) -0.0073(3) 0.7376(2) 0.0383(6) Uani 1 1 d . . . . .
O2 O 0.6186(5) 0.8886(2) -0.0022(2) 0.0387(6) Uani 1 1 d . . . . .
O1W O -0.1205(5) 0.8949(3) -0.1454(3) 0.0465(7) Uani 1 1 d . . . . .
H1WA H -0.1702 0.9519 -0.1651 0.070 Uiso 1 1 d GR . . . .
C5 C 0.5595(6) 0.5516(3) 0.1568(3) 0.0303(7) Uani 1 1 d . . . . .
C2 C 0.4921(6) 0.7199(3) 0.0557(2) 0.0287(6) Uani 1 1 d . . . . .
C7 C 0.7157(6) 0.7224(3) 0.1031(3) 0.0342(7) Uani 1 1 d . . . . .
H7 H 0.8428 0.7803 0.1018 0.041 Uiso 1 1 calc R . . . .
C9 C 0.4681(6) 0.4094(3) 0.2554(2) 0.0284(6) Uani 1 1 d . . . . .
C14 C 0.5540(6) 0.3161(3) 0.2958(2) 0.0265(6) Uani 1 1 d . . . . .
C19 C 0.4535(6) 0.0948(3) 0.6658(3) 0.0297(7) Uani 1 1 d . . . . .
C6 C 0.7492(6) 0.6384(3) 0.1524(3) 0.0342(7) Uani 1 1 d . . . . .
H6 H 0.8995 0.6396 0.1830 0.041 Uiso 1 1 calc R . . . .
C1 C 0.4488(7) 0.8061(3) -0.0011(3) 0.0330(7) Uani 1 1 d . . . . .
C4 C 0.3367(6) 0.5498(3) 0.1083(3) 0.0344(7) Uani 1 1 d . . . . .
H4 H 0.2091 0.4921 0.1094 0.041 Uiso 1 1 calc R . . . .
C13 C 0.4631(6) 0.2881(3) 0.3795(2) 0.0282(6) Uani 1 1 d . . . . .
C3 C 0.3029(6) 0.6328(4) 0.0584(3) 0.0349(7) Uani 1 1 d . . . . .
H3 H 0.1530 0.6305 0.0266 0.042 Uiso 1 1 calc R . . . .
C20 C 0.6814(7) 0.1467(4) 0.6655(3) 0.0373(8) Uani 1 1 d . . . . .
H20 H 0.8051 0.1486 0.7149 0.045 Uiso 1 1 calc R . . . .
C8 C 0.6030(6) 0.4612(3) 0.2064(3) 0.0314(7) Uani 1 1 d . . . . .
H8 H 0.7421 0.4371 0.2033 0.038 Uiso 1 1 calc R . . . .
C22 C 0.4002(7) 0.0334(3) 0.7396(3) 0.0317(7) Uani 1 1 d . . . . .
C16 C 0.5404(6) 0.1936(3) 0.5154(3) 0.0304(7) Uani 1 1 d . . . . .
C10 C 0.2448(6) 0.4413(3) 0.2774(3) 0.0336(7) Uani 1 1 d . . . . .
H10A H 0.1130 0.3788 0.2298 0.040 Uiso 1 1 calc R . . . .
H10B H 0.2379 0.5207 0.2694 0.040 Uiso 1 1 calc R . . . .
C18 C 0.2720(7) 0.0941(4) 0.5918(3) 0.0378(8) Uani 1 1 d . . . . .
H18 H 0.1195 0.0607 0.5923 0.045 Uiso 1 1 calc R . . . .
C11 C 0.2286(7) 0.4479(4) 0.3832(3) 0.0360(8) Uani 1 1 d . . . . .
H11A H 0.0822 0.4668 0.3945 0.043 Uiso 1 1 calc R . . . .
H11B H 0.3541 0.5145 0.4310 0.043 Uiso 1 1 calc R . . . .
C15 C 0.5915(6) 0.2358(3) 0.4325(3) 0.0311(7) Uani 1 1 d . . . . .
H15 H 0.7305 0.2247 0.4148 0.037 Uiso 1 1 calc R . . . .
C21 C 0.7229(6) 0.1956(4) 0.5910(3) 0.0367(8) Uani 1 1 d . . . . .
H21 H 0.8752 0.2305 0.5914 0.044 Uiso 1 1 calc R . . . .
C12 C 0.2441(6) 0.3260(3) 0.4000(3) 0.0344(7) Uani 1 1 d . . . . .
H12A H 0.2392 0.3344 0.4688 0.041 Uiso 1 1 calc R . . . .
H12B H 0.1101 0.2612 0.3565 0.041 Uiso 1 1 calc R . . . .
C17 C 0.3134(7) 0.1423(4) 0.5172(3) 0.0385(8) Uani 1 1 d . . . . .
H17 H 0.1890 0.1403 0.4680 0.046 Uiso 1 1 calc R . . . .
H1WB H -0.187(11) 0.891(6) -0.114(5) 0.07(2) 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 O4 2.411(3) 1_564 ?
Cd1 O5 2.472(2) 2_665 ?
Cd1 O1 2.204(3) . ?
Cd1 O3 2.264(3) 1_564 ?
Cd1 O2 2.350(3) 2_675 ?
Cd1 O1W 2.276(3) . ?
Cd1 C22 2.678(3) 1_564 ?
O4 Cd1 2.411(3) 1_546 ?
O4 C22 1.266(5) . ?
O5 Cd1 2.472(2) 2_665 ?
O5 C14 1.229(4) . ?
O1 C1 1.251(5) . ?
O3 Cd1 2.264(3) 1_546 ?
O3 C22 1.261(5) . ?
O2 Cd1 2.350(3) 2_675 ?
O2 C1 1.274(5) . ?
O1W H1WA 0.8724 . ?
O1W H1WB 0.66(6) . ?
C5 C6 1.404(5) . ?
C5 C4 1.394(5) . ?
C5 C8 1.469(5) . ?
C2 C7 1.391(5) . ?
C2 C1 1.497(4) . ?
C2 C3 1.395(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.388(5) . ?
C9 C14 1.499(4) . ?
C9 C8 1.335(5) . ?
C9 C10 1.510(5) . ?
C14 C13 1.495(4) . ?
C19 C20 1.394(5) . ?
C19 C22 1.490(5) . ?
C19 C18 1.386(5) . ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.383(5) . ?
C13 C15 1.337(5) . ?
C13 C12 1.505(5) . ?
C3 H3 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.389(5) . ?
C8 H8 0.9300 . ?
C22 Cd1 2.678(3) 1_546 ?
C16 C15 1.473(5) . ?
C16 C21 1.399(5) . ?
C16 C17 1.394(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.518(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.386(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.522(5) . ?
C15 H15 0.9300 . ?
C21 H21 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C17 H17 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 O5 82.92(9) 1_564 2_665 ?
O4 Cd1 C22 28.18(10) 1_564 1_564 ?
O5 Cd1 C22 82.91(9) 2_665 1_564 ?
O1 Cd1 O4 137.10(10) . 1_564 ?
O1 Cd1 O5 80.80(9) . 2_665 ?
O1 Cd1 O3 157.78(11) . 1_564 ?
O1 Cd1 O2 99.25(10) . 2_675 ?
O1 Cd1 O1W 84.50(11) . . ?
O1 Cd1 C22 160.12(11) . 1_564 ?
O3 Cd1 O4 56.17(9) 1_564 1_564 ?
O3 Cd1 O5 84.47(9) 1_564 2_665 ?
O3 Cd1 O2 100.19(10) 1_564 2_675 ?
O3 Cd1 O1W 82.73(10) 1_564 . ?
O3 Cd1 C22 27.99(11) 1_564 1_564 ?
O2 Cd1 O4 83.98(9) 2_675 1_564 ?
O2 Cd1 O5 160.40(10) 2_675 2_665 ?
O2 Cd1 C22 92.32(9) 2_675 1_564 ?
O1W Cd1 O4 138.00(10) . 1_564 ?
O1W Cd1 O5 103.07(11) . 2_665 ?
O1W Cd1 O2 96.42(12) . 2_675 ?
O1W Cd1 C22 110.35(11) . 1_564 ?
C22 O4 Cd1 87.7(2) . 1_546 ?
C14 O5 Cd1 140.4(2) . 2_665 ?
C1 O1 Cd1 105.5(2) . . ?
C22 O3 Cd1 94.6(2) . 1_546 ?
C1 O2 Cd1 117.3(2) . 2_675 ?
Cd1 O1W H1WA 110.2 . . ?
Cd1 O1W H1WB 134(6) . . ?
H1WA O1W H1WB 98.4 . . ?
C6 C5 C8 119.2(3) . . ?
C4 C5 C6 118.3(3) . . ?
C4 C5 C8 122.3(3) . . ?
C7 C2 C1 121.7(3) . . ?
C7 C2 C3 119.5(3) . . ?
C3 C2 C1 118.8(3) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C14 C9 C10 117.8(3) . . ?
C8 C9 C14 116.5(3) . . ?
C8 C9 C10 125.6(3) . . ?
O5 C14 C9 120.3(3) . . ?
O5 C14 C13 120.7(3) . . ?
C13 C14 C9 119.0(3) . . ?
C20 C19 C22 121.9(3) . . ?
C18 C19 C20 119.1(3) . . ?
C18 C19 C22 118.9(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
O1 C1 O2 122.2(3) . . ?
O1 C1 C2 118.1(3) . . ?
O2 C1 C2 119.7(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.6 . . ?
C14 C13 C12 118.0(3) . . ?
C15 C13 C14 116.3(3) . . ?
C15 C13 C12 125.7(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.2 . . ?
C5 C8 H8 115.9 . . ?
C9 C8 C5 128.2(3) . . ?
C9 C8 H8 115.9 . . ?
O4 C22 Cd1 64.09(18) . 1_546 ?
O4 C22 C19 120.2(3) . . ?
O3 C22 Cd1 57.40(18) . 1_546 ?
O3 C22 O4 121.5(3) . . ?
O3 C22 C19 118.3(3) . . ?
C19 C22 Cd1 175.6(3) . 1_546 ?
C21 C16 C15 120.0(3) . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 C21 118.1(3) . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 C11 111.4(3) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C19 C18 H18 119.4 . . ?
C19 C18 C17 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.3(3) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C13 C15 C16 128.1(3) . . ?
C13 C15 H15 116.0 . . ?
C16 C15 H15 116.0 . . ?
C20 C21 C16 121.4(3) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
C13 C12 C11 112.3(3) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?

_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 1.399
_oxdiff_exptl_absorpt_empirical_full_min 0.770
