# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_an103_6_4_autored
_database_code_depnum_ccdc_archive 'CCDC 2306984'
loop_
_audit_author_name
_audit_author_address
'Ryohei Akiyoshi'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2023-11-10 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_audit_creation_date             2023-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H14 Cd O2 S2'
_chemical_formula_sum            'C14 H14 Cd O2 S2'
_chemical_formula_weight         390.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S Cd O'
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'
S S 0.1246 0.1234 '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                   6.8847(3)
_cell_length_b                   8.4110(3)
_cell_length_c                   12.8724(4)
_cell_angle_alpha                92.960(3)
_cell_angle_beta                 101.422(3)
_cell_angle_gamma                105.459(3)
_cell_volume                     699.89(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4989
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.1880
_cell_measurement_theta_min      3.1190
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.607
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6739
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.101
_diffrn_reflns_theta_min         2.528
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   34.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   34.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0221385000
_diffrn_orient_matrix_UB_12      0.0875035000
_diffrn_orient_matrix_UB_13      0.0092913000
_diffrn_orient_matrix_UB_21      0.0156014000
_diffrn_orient_matrix_UB_22      0.0072534000
_diffrn_orient_matrix_UB_23      -0.0525901000
_diffrn_orient_matrix_UB_31      -0.1061780000
_diffrn_orient_matrix_UB_32      -0.0063771000
_diffrn_orient_matrix_UB_33      -0.0186342000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                3354
_reflns_number_total             3818
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3818
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.054
_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)+(0.0310P)²+0.0836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0577
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C11(H11), C3(H3), C2(H2), C5(H5), C12(H12), C13(H13)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C7(H7A,H7B,H7C)
;
_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 0.74896(2) 0.49858(2) 0.50100(2) 0.01602(5) Uani 1 1 d . . . . .
S1 S 0.91031(7) 0.26172(5) 0.46685(4) 0.01604(9) Uani 1 1 d . . . . .
S2 S 0.51031(7) 0.39180(5) 0.63103(4) 0.01628(9) Uani 1 1 d . . . . .
O2 O 0.6280(2) 0.74981(16) 0.62232(11) 0.0194(3) Uani 1 1 d . . . . .
O1 O 0.9345(2) 0.49809(16) 0.30808(11) 0.0200(3) Uani 1 1 d . . . . .
C4 C 0.7226(3) 0.1339(2) 0.10496(16) 0.0232(4) Uani 1 1 d . . . . .
H4 H 0.682944 0.106693 0.029787 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7382(3) 0.8381(2) 0.81303(16) 0.0202(4) Uani 1 1 d . . . . .
H10 H 0.775479 0.952164 0.802185 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6596(3) 0.7171(2) 0.72650(15) 0.0168(3) Uani 1 1 d . . . . .
C11 C 0.7622(3) 0.7913(3) 0.91639(16) 0.0244(4) Uani 1 1 d . . . . .
H11 H 0.815980 0.873766 0.975969 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7035(3) 0.0092(2) 0.17143(17) 0.0241(4) Uani 1 1 d . . . . .
H3 H 0.651321 -0.103658 0.141818 0.029 Uiso 1 1 calc R U . . .
C2 C 0.7604(3) 0.0486(2) 0.28114(16) 0.0199(4) Uani 1 1 d . . . . .
H2 H 0.746430 -0.037874 0.326165 0.024 Uiso 1 1 calc R U . . .
C1 C 0.8377(3) 0.2134(2) 0.32632(15) 0.0163(3) Uani 1 1 d . . . . .
C6 C 0.8568(3) 0.3390(2) 0.25788(15) 0.0164(3) Uani 1 1 d . . . . .
C5 C 0.8001(3) 0.2998(2) 0.14843(15) 0.0203(4) Uani 1 1 d . . . . .
H5 H 0.813853 0.385550 0.102885 0.024 Uiso 1 1 calc R U . . .
C12 C 0.7081(3) 0.6257(3) 0.93216(16) 0.0256(4) Uani 1 1 d . . . . .
H12 H 0.723573 0.594312 1.002508 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6310(3) 0.5047(2) 0.84508(15) 0.0208(4) Uani 1 1 d . . . . .
H13 H 0.595184 0.390909 0.856586 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6055(3) 0.5477(2) 0.74124(15) 0.0159(3) Uani 1 1 d . . . . .
C14 C 0.6866(3) 0.9200(2) 0.60078(16) 0.0225(4) Uani 1 1 d . . . . .
H14A H 0.651046 0.925412 0.523714 0.034 Uiso 1 1 calc R U . . .
H14B H 0.835815 0.967828 0.627319 0.034 Uiso 1 1 calc R U . . .
H14C H 0.612858 0.982856 0.636611 0.034 Uiso 1 1 calc R U . . .
C7 C 0.9510(3) 0.6326(2) 0.24358(16) 0.0239(4) Uani 1 1 d . . . . .
H7A H 1.042155 0.623862 0.195277 0.036 Uiso 1 1 calc R U . . .
H7B H 1.008296 0.738150 0.289519 0.036 Uiso 1 1 calc R U . . .
H7C H 0.813731 0.627846 0.201763 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cd1 3.4556(3) 2_766 ?
Cd1 Cd1 3.4295(3) 2_666 ?
Cd1 S1 2.5844(5) . ?
Cd1 S1 2.5975(5) 2_766 ?
Cd1 S2 2.6005(5) 2_666 ?
Cd1 S2 2.6011(5) . ?
S1 C1 1.7733(19) . ?
S2 C8 1.7729(19) . ?
O2 C9 1.370(2) . ?
O2 C14 1.438(2) . ?
O1 C6 1.373(2) . ?
O1 C7 1.431(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(3) . ?
C4 C5 1.396(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(3) . ?
C10 C11 1.398(3) . ?
C9 C8 1.406(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.386(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.394(2) . ?
C1 C6 1.406(3) . ?
C6 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C13 H13 0.9500 . ?
C13 C8 1.393(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

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
Cd1 Cd1 Cd1 178.802(8) 2_666 2_766 ?
S1 Cd1 Cd1 48.336(10) . 2_766 ?
S1 Cd1 Cd1 48.014(11) 2_766 2_766 ?
S1 Cd1 Cd1 132.312(12) . 2_666 ?
S1 Cd1 Cd1 131.322(12) 2_766 2_666 ?
S1 Cd1 S1 96.350(14) . 2_766 ?
S1 Cd1 S2 129.812(15) 2_766 . ?
S1 Cd1 S2 128.992(15) . 2_666 ?
S1 Cd1 S2 104.981(14) . . ?
S1 Cd1 S2 103.319(15) 2_766 2_666 ?
S2 Cd1 Cd1 132.423(12) . 2_766 ?
S2 Cd1 Cd1 48.759(10) 2_666 2_666 ?
S2 Cd1 Cd1 130.072(12) 2_666 2_766 ?
S2 Cd1 Cd1 48.745(11) . 2_666 ?
S2 Cd1 S2 97.504(14) 2_666 . ?
Cd1 S1 Cd1 83.649(13) . 2_766 ?
C1 S1 Cd1 104.32(6) . 2_766 ?
C1 S1 Cd1 103.43(6) . . ?
Cd1 S2 Cd1 82.497(14) 2_666 . ?
C8 S2 Cd1 104.30(6) . 2_666 ?
C8 S2 Cd1 103.14(6) . . ?
C9 O2 C14 118.18(15) . . ?
C6 O1 C7 118.21(15) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.94(18) . . ?
C5 C4 H4 120.0 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.57(18) . . ?
C11 C10 H10 120.2 . . ?
O2 C9 C10 124.16(17) . . ?
O2 C9 C8 114.96(16) . . ?
C10 C9 C8 120.88(17) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.23(19) . . ?
C12 C11 H11 119.9 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.15(18) . . ?
C2 C3 H3 119.9 . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C1 120.89(18) . . ?
C1 C2 H2 119.6 . . ?
C2 C1 S1 120.35(14) . . ?
C2 C1 C6 118.41(18) . . ?
C6 C1 S1 121.24(14) . . ?
O1 C6 C1 115.10(17) . . ?
O1 C6 C5 124.20(17) . . ?
C5 C6 C1 120.71(17) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.90(18) . . ?
C6 C5 H5 120.1 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.97(18) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C8 121.06(18) . . ?
C8 C13 H13 119.5 . . ?
C9 C8 S2 121.23(14) . . ?
C13 C8 S2 120.48(14) . . ?
C13 C8 C9 118.28(17) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 S1 C1 C2 -134.52(14) . . . . ?
Cd1 S1 C1 C2 138.71(14) 2_766 . . . ?
Cd1 S1 C1 C6 45.63(16) . . . . ?
Cd1 S1 C1 C6 -41.13(16) 2_766 . . . ?
Cd1 S2 C8 C9 42.52(16) . . . . ?
Cd1 S2 C8 C9 -42.95(16) 2_666 . . . ?
Cd1 S2 C8 C13 -136.60(15) . . . . ?
Cd1 S2 C8 C13 137.92(15) 2_666 . . . ?
S1 C1 C6 O1 0.0(2) . . . . ?
S1 C1 C6 C5 179.87(15) . . . . ?
O2 C9 C8 S2 1.6(2) . . . . ?
O2 C9 C8 C13 -179.29(17) . . . . ?
O1 C6 C5 C4 179.98(18) . . . . ?
C4 C3 C2 C1 -0.1(3) . . . . ?
C10 C9 C8 S2 -178.55(15) . . . . ?
C10 C9 C8 C13 0.6(3) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C11 C10 C9 O2 179.28(18) . . . . ?
C11 C10 C9 C8 -0.6(3) . . . . ?
C11 C12 C13 C8 -0.5(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C3 C2 C1 S1 -179.86(15) . . . . ?
C3 C2 C1 C6 0.0(3) . . . . ?
C2 C1 C6 O1 -179.85(16) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C1 C6 C5 C4 0.1(3) . . . . ?
C5 C4 C3 C2 0.3(3) . . . . ?
C12 C13 C8 S2 179.11(16) . . . . ?
C12 C13 C8 C9 0.0(3) . . . . ?
C14 O2 C9 C10 2.3(3) . . . . ?
C14 O2 C9 C8 -177.83(16) . . . . ?
C7 O1 C6 C1 -177.67(16) . . . . ?
C7 O1 C6 C5 2.5(3) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.361
_oxdiff_exptl_absorpt_empirical_full_min 0.621
####################################################################### 
# 
# 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_an103_2_autored
_database_code_depnum_ccdc_archive 'CCDC 2306985'
loop_
_audit_author_name
_audit_author_address
'Ryohei Akiyoshi'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2023-12-16 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_audit_creation_date             2023-12-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C4.667 H4.667 Cd0.333 O0.667 S0.667)'
_chemical_formula_sum            'C14 H14 Cd O2 S2'
_chemical_formula_weight         390.77
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Cd S O'
_chemical_oxdiff_usercomment     '300 K'
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'
S S 0.3331 0.5567 '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      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, z+1/2'

_cell_length_a                   35.4228(10)
_cell_length_b                   16.8199(4)
_cell_length_c                   7.2761(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4335.2(2)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    2774
_cell_measurement_temperature    293
_cell_measurement_theta_max      75.5400
_cell_measurement_theta_min      2.9100
_shelx_estimated_absorpt_T_max   0.590
_shelx_estimated_absorpt_T_min   0.096
_exptl_absorpt_coefficient_mu    14.758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2328
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 5 0.1066
-13 9 0 0.0229
-1 2 -5 0.1699
13 -9 0 0.0191
3 1 5 0.1018
-20 -5 0 0.0019
20 5 0 0.0363

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            6597
_diffrn_reflns_point_group_measured_fraction_full 0.730
_diffrn_reflns_point_group_measured_fraction_max 0.685
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.040
_diffrn_reflns_theta_min         2.495
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -173.00 -69.00   0.50    0.92    -- -105.02  -6.00-165.00  208
  2  ω     -6.00  19.00   0.50    2.48    --  -46.17   6.00  10.00   50
  3  ω    -61.00  27.00   0.50    2.48    --  -46.17  57.00  90.00  176
  4  ω    -29.00   0.00   0.50    2.48    --   46.17 -19.00 -60.00   58
  5  ω    -21.00   6.00   0.50    2.48    --   46.17  -6.00-165.00   54
  6  ω     32.00  71.00   0.50    0.92    --  105.02 -61.00-180.00   78
  7  ω    102.00 127.00   0.50    0.92    --  105.02-146.00-128.00   50
  8  ω     39.00  89.00   0.50    0.92    --  105.02-146.00-128.00  100
  9  ω     56.00 117.00   0.50    0.92    --  105.02-139.00 -42.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0094552000
_diffrn_orient_matrix_UB_12      -0.0893721000
_diffrn_orient_matrix_UB_13      -0.0041535000
_diffrn_orient_matrix_UB_21      0.0423286000
_diffrn_orient_matrix_UB_22      0.0197033000
_diffrn_orient_matrix_UB_23      0.0170889000
_diffrn_orient_matrix_UB_31      -0.0032693000
_diffrn_orient_matrix_UB_32      -0.0033630000
_diffrn_orient_matrix_UB_33      0.2110049000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.360
_reflns_Friedel_fraction_full    0.438
_reflns_Friedel_fraction_max     0.397
_reflns_number_gt                2336
_reflns_number_total             3100
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3100
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.011
_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)+(0.0619P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1175
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C21 \\sim O3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C13(H13), C5(H5), C6(H6), C17(H17), C9(H9), C3(H3),
 C19(H19), C20(H20), C10(H10), C2(H2)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C21(H21A,H21B,H21C), C14(H14A,H14B,H14C)
;
_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
Cd2 Cd 0.500000 0.500000 0.92426(18) 0.0459(2) Uani 1 2 d S T P . .
Cd1 Cd 0.38119(2) 0.50237(5) 0.41371(13) 0.0477(2) Uani 1 1 d . . . . .
S2 S 0.41215(5) 0.41360(10) 0.1671(5) 0.0374(4) Uani 1 1 d . . . . .
S3 S 0.46061(5) 0.43128(10) 0.6751(6) 0.0394(4) Uani 1 1 d . . . . .
S1 S 0.33633(5) 0.55272(12) 0.1666(6) 0.0459(5) Uani 1 1 d . . . . .
O1 O 0.27251(15) 0.8791(3) 0.1747(15) 0.0617(17) Uani 1 1 d . . . . .
C8 C 0.39244(18) 0.3154(4) 0.1665(17) 0.0330(15) Uani 1 1 d . . . . .
C15 C 0.4626(2) 0.3255(4) 0.6738(17) 0.0347(16) Uani 1 1 d . . . . .
C4 C 0.2856(2) 0.8028(5) 0.166(2) 0.0439(18) Uani 1 1 d . . . . .
O2 O 0.35464(17) 0.0827(4) 0.1593(17) 0.073(2) Uani 1 1 d . . . . .
O3 O 0.4613(3) 0.0806(5) 0.687(3) 0.139(4) Uani 1 1 d . U . . .
C18 C 0.4599(3) 0.1617(5) 0.677(2) 0.064(3) Uani 1 1 d . . . . .
C11 C 0.3654(2) 0.1610(5) 0.170(2) 0.0477(19) Uani 1 1 d . . . . .
C1 C 0.31796(19) 0.6511(4) 0.1633(16) 0.0385(17) Uani 1 1 d . . . . .
C12 C 0.3445(3) 0.2195(5) 0.2488(15) 0.047(2) Uani 1 1 d . . . . .
H12 H 0.321292 0.208004 0.302627 0.057 Uiso 1 1 calc R U . . .
C16 C 0.4927(2) 0.2818(6) 0.7413(14) 0.042(2) Uani 1 1 d . . . . .
H16 H 0.514222 0.307566 0.783672 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3584(2) 0.2970(5) 0.2470(13) 0.041(2) Uani 1 1 d . . . . .
H13 H 0.344260 0.337213 0.301544 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3194(3) 0.7888(6) 0.2542(14) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.331914 0.830411 0.312585 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3350(2) 0.7130(6) 0.2562(14) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.357239 0.703873 0.320977 0.053 Uiso 1 1 calc R U . . .
C7 C 0.2388(3) 0.8981(8) 0.0798(19) 0.080(4) Uani 1 1 d . . . . .
H7A H 0.241352 0.883700 -0.047232 0.119 Uiso 1 1 calc R U . . .
H7B H 0.234115 0.954201 0.089220 0.119 Uiso 1 1 calc R U . . .
H7C H 0.218109 0.869407 0.133113 0.119 Uiso 1 1 calc R U . . .
C17 C 0.4907(3) 0.2013(6) 0.7454(17) 0.059(3) Uani 1 1 d . . . . .
H17 H 0.510534 0.172436 0.795743 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4348(6) 0.0373(11) 0.621(4) 0.192(9) Uani 1 1 d . U . . .
H21A H 0.433707 0.044081 0.490347 0.288 Uiso 1 1 calc R U . . .
H21B H 0.411161 0.052793 0.674650 0.288 Uiso 1 1 calc R U . . .
H21C H 0.439757 -0.017497 0.649376 0.288 Uiso 1 1 calc R U . . .
C9 C 0.4130(2) 0.2545(5) 0.0864(13) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.436163 0.265984 0.031857 0.047 Uiso 1 1 calc R U . . .
C3 C 0.2675(3) 0.7403(6) 0.0777(15) 0.050(2) Uani 1 1 d . . . . .
H3 H 0.244649 0.748760 0.018070 0.059 Uiso 1 1 calc R U . . .
C19 C 0.4302(3) 0.2031(6) 0.6046(17) 0.060(3) Uani 1 1 d . . . . .
H19 H 0.409429 0.176580 0.556736 0.072 Uiso 1 1 calc R U . . .
C20 C 0.4317(2) 0.2852(6) 0.6041(14) 0.045(2) Uani 1 1 d . . . . .
H20 H 0.411554 0.313877 0.556070 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4000(3) 0.1776(6) 0.0859(14) 0.048(2) Uani 1 1 d . . . . .
H10 H 0.413891 0.137338 0.030411 0.058 Uiso 1 1 calc R U . . .
C2 C 0.2834(2) 0.6665(6) 0.0786(13) 0.045(2) Uani 1 1 d . . . . .
H2 H 0.270807 0.625044 0.020646 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3202(4) 0.0613(7) 0.252(3) 0.126(7) Uani 1 1 d . . . . .
H14A H 0.300251 0.096419 0.214650 0.189 Uiso 1 1 calc R U . . .
H14B H 0.323736 0.065684 0.382877 0.189 Uiso 1 1 calc R U . . .
H14C H 0.313524 0.007563 0.221950 0.189 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd2 S3 2.563(4) 2_665 ?
Cd2 S3 2.572(4) 7_455 ?
Cd2 S3 2.563(4) . ?
Cd2 S3 2.572(4) 8_545 ?
Cd1 S2 2.569(3) 7_455 ?
Cd1 S2 2.579(3) . ?
Cd1 S1 2.602(4) 7_455 ?
Cd1 S1 2.545(4) . ?
S2 C8 1.793(7) . ?
S3 C15 1.780(7) . ?
S1 C1 1.778(8) . ?
O1 C4 1.367(10) . ?
O1 C7 1.415(12) . ?
C8 C13 1.378(11) . ?
C8 C9 1.386(11) . ?
C15 C16 1.386(12) . ?
C15 C20 1.383(12) . ?
C4 C5 1.377(14) . ?
C4 C3 1.391(14) . ?
O2 C11 1.374(9) . ?
O2 C14 1.443(15) . ?
O3 C18 1.367(11) . ?
O3 C21 1.28(2) . ?
C18 C17 1.371(15) . ?
C18 C19 1.366(16) . ?
C11 C12 1.358(13) . ?
C11 C10 1.398(14) . ?
C1 C6 1.381(12) . ?
C1 C2 1.394(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.356(14) . ?
C13 H13 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.389(12) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C17 H17 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C10 1.374(12) . ?
C3 H3 0.9300 . ?
C3 C2 1.362(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(13) . ?
C20 H20 0.9300 . ?
C10 H10 0.9300 . ?
C2 H2 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S3 Cd2 S3 89.97(17) 2_665 . ?
S3 Cd2 S3 89.57(17) 8_545 7_455 ?
S3 Cd2 S3 114.16(7) . 7_455 ?
S3 Cd2 S3 114.16(7) 2_665 8_545 ?
S3 Cd2 S3 126.49(7) . 8_545 ?
S3 Cd2 S3 126.49(7) 2_665 7_455 ?
S2 Cd1 S2 129.51(8) 7_455 . ?
S2 Cd1 S1 87.09(12) 7_455 7_455 ?
S2 Cd1 S1 123.07(7) . 7_455 ?
S1 Cd1 S2 126.20(7) . 7_455 ?
S1 Cd1 S2 88.09(13) . . ?
S1 Cd1 S1 103.70(8) . 7_455 ?
Cd1 S2 Cd1 89.95(6) 7_454 . ?
C8 S2 Cd1 109.8(3) . 7_454 ?
C8 S2 Cd1 111.7(4) . . ?
Cd2 S3 Cd2 90.23(6) . 7_454 ?
C15 S3 Cd2 115.1(4) . 7_454 ?
C15 S3 Cd2 115.7(4) . . ?
Cd1 S1 Cd1 89.99(6) . 7_454 ?
C1 S1 Cd1 123.0(4) . 7_454 ?
C1 S1 Cd1 123.2(4) . . ?
C4 O1 C7 118.5(9) . . ?
C13 C8 S2 123.2(7) . . ?
C13 C8 C9 118.3(7) . . ?
C9 C8 S2 118.5(6) . . ?
C16 C15 S3 124.0(6) . . ?
C20 C15 S3 117.5(7) . . ?
C20 C15 C16 118.5(7) . . ?
O1 C4 C5 115.8(9) . . ?
O1 C4 C3 125.0(9) . . ?
C5 C4 C3 119.2(8) . . ?
C11 O2 C14 116.6(9) . . ?
C21 O3 C18 121.5(16) . . ?
O3 C18 C17 115.9(11) . . ?
C19 C18 O3 123.8(11) . . ?
C19 C18 C17 120.2(9) . . ?
O2 C11 C10 114.2(9) . . ?
C12 C11 O2 124.5(9) . . ?
C12 C11 C10 121.3(8) . . ?
C6 C1 S1 122.3(7) . . ?
C6 C1 C2 117.4(8) . . ?
C2 C1 S1 120.0(7) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.7(8) . . ?
C13 C12 H12 120.6 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(9) . . ?
C17 C16 H16 120.1 . . ?
C8 C13 C12 121.6(8) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(9) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.9(8) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.3(10) . . ?
C16 C17 H17 119.4 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.3(8) . . ?
C10 C9 H9 119.4 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.7(9) . . ?
C2 C3 H3 120.2 . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.8(9) . . ?
C20 C19 H19 120.6 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.3(9) . . ?
C19 C20 H20 119.4 . . ?
C11 C10 H10 120.6 . . ?
C9 C10 C11 118.8(8) . . ?
C9 C10 H10 120.6 . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.3(9) . . ?
C3 C2 H2 118.8 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd2 S3 C15 C16 77.4(11) 7_454 . . . ?
Cd2 S3 C15 C16 -25.9(11) . . . . ?
Cd2 S3 C15 C20 152.8(8) . . . . ?
Cd2 S3 C15 C20 -103.9(8) 7_454 . . . ?
Cd1 S2 C8 C13 17.7(11) . . . . ?
Cd1 S2 C8 C13 -80.5(10) 7_454 . . . ?
Cd1 S2 C8 C9 101.7(8) 7_454 . . . ?
Cd1 S2 C8 C9 -160.1(7) . . . . ?
Cd1 S1 C1 C6 20.7(10) . . . . ?
Cd1 S1 C1 C6 -94.5(9) 7_454 . . . ?
Cd1 S1 C1 C2 -153.5(7) . . . . ?
Cd1 S1 C1 C2 91.3(8) 7_454 . . . ?
S2 C8 C13 C12 -178.0(8) . . . . ?
S2 C8 C9 C10 178.2(8) . . . . ?
S3 C15 C16 C17 175.8(9) . . . . ?
S3 C15 C20 C19 -177.4(8) . . . . ?
S1 C1 C6 C5 -178.5(8) . . . . ?
S1 C1 C2 C3 177.7(8) . . . . ?
O1 C4 C5 C6 179.1(10) . . . . ?
O1 C4 C3 C2 179.9(11) . . . . ?
C8 C9 C10 C11 -0.8(14) . . . . ?
C15 C16 C17 C18 2.8(18) . . . . ?
C4 C5 C6 C1 3.1(15) . . . . ?
C4 C3 C2 C1 -1.1(16) . . . . ?
O2 C11 C12 C13 -178.5(11) . . . . ?
O2 C11 C10 C9 178.9(10) . . . . ?
O3 C18 C17 C16 179.4(12) . . . . ?
O3 C18 C19 C20 178.9(13) . . . . ?
C18 C19 C20 C15 0.4(17) . . . . ?
C11 C12 C13 C8 0.6(16) . . . . ?
C12 C11 C10 C9 1.3(17) . . . . ?
C16 C15 C20 C19 1.4(16) . . . . ?
C13 C8 C9 C10 0.3(15) . . . . ?
C5 C4 C3 C2 -0.2(18) . . . . ?
C6 C1 C2 C3 3.3(15) . . . . ?
C7 O1 C4 C5 177.1(10) . . . . ?
C7 O1 C4 C3 -3.0(19) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C21 O3 C18 C17 -177(2) . . . . ?
C21 O3 C18 C19 3(3) . . . . ?
C9 C8 C13 C12 -0.2(16) . . . . ?
C3 C4 C5 C6 -0.8(18) . . . . ?
C19 C18 C17 C16 -1(2) . . . . ?
C20 C15 C16 C17 -2.9(16) . . . . ?
C10 C11 C12 C13 -1.2(17) . . . . ?
C2 C1 C6 C5 -4.2(14) . . . . ?
C14 O2 C11 C12 -5.6(19) . . . . ?
C14 O2 C11 C10 176.8(12) . . . . ?

_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 1.194
_oxdiff_exptl_absorpt_empirical_full_min 0.697
####################################################################### 
# 
# 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_cd-fc-sph_autored
_database_code_depnum_ccdc_archive 'CCDC 2307085'
loop_
_audit_author_name
_audit_author_address
'Ryohei Akiyoshi'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2023-11-10 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_audit_creation_date             2022-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H14 Cd O2 S2'
_chemical_formula_sum            'C14 H14 Cd O2 S2'
_chemical_formula_weight         390.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N S 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   28.1725(6)
_cell_length_b                   13.9425(3)
_cell_length_c                   7.0402(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2765.36(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19791
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.2990
_cell_measurement_theta_min      2.5670
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.256
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            29468
_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         2.615
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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   -110.00  70.00   0.50   16.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   16.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50   16.00    --  -20.00  45.00 180.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0030948000
_diffrn_orient_matrix_UB_12      0.0504819000
_diffrn_orient_matrix_UB_13      0.0003115000
_diffrn_orient_matrix_UB_21      -0.0249793000
_diffrn_orient_matrix_UB_22      0.0062501000
_diffrn_orient_matrix_UB_23      -0.0028901000
_diffrn_orient_matrix_UB_31      -0.0007314000
_diffrn_orient_matrix_UB_32      0.0000214000
_diffrn_orient_matrix_UB_33      0.1007171000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                2688
_reflns_number_total             2833
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.247
_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)+(0.0149P)²+11.8590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0702
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C2(H2), C8(H8), C4(H4), C10(H10), C5(H5), C6(H6), C9(H9)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_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 0.32387(2) 0.24496(2) 0.23839(3) 0.01491(8) Uani 1 1 d . . . . .
S2 S 0.37314(3) 0.33871(6) -0.00475(11) 0.01357(16) Uani 1 1 d . . . . .
S1 S 0.27898(3) 0.35163(6) 0.48002(11) 0.01388(17) Uani 1 1 d . . . . .
O1 O 0.32166(10) 0.6606(2) 0.1064(4) 0.0307(6) Uani 1 1 d . . . . .
O2 O 0.55550(9) 0.3055(2) -0.0160(4) 0.0303(7) Uani 1 1 d . . . . .
C12 C 0.46914(12) 0.3161(2) -0.0117(5) 0.0175(7) Uani 1 1 d . . . . .
H12 H 0.469723 0.384227 -0.009796 0.021 Uiso 1 1 calc R U . . .
C13 C 0.28508(13) 0.6381(3) -0.0216(5) 0.0244(8) Uani 1 1 d . . . . .
H13A H 0.285186 0.684458 -0.126260 0.037 Uiso 1 1 calc R U . . .
H13B H 0.254466 0.640873 0.044351 0.037 Uiso 1 1 calc R U . . .
H13C H 0.290049 0.573422 -0.072062 0.037 Uiso 1 1 calc R U . . .
C7 C 0.42624(11) 0.2678(2) -0.0114(4) 0.0134(6) Uani 1 1 d . . . . .
C3 C 0.32543(12) 0.6040(3) 0.2652(5) 0.0211(7) Uani 1 1 d . . . . .
C11 C 0.51140(12) 0.2646(3) -0.0150(5) 0.0213(8) Uani 1 1 d . . . . .
C2 C 0.30322(12) 0.5152(2) 0.2850(5) 0.0190(7) Uani 1 1 d . . . . .
H2 H 0.284582 0.489305 0.184939 0.023 Uiso 1 1 calc R U . . .
C1 C 0.30903(12) 0.4648(2) 0.4564(5) 0.0174(7) Uani 1 1 d . . . . .
C8 C 0.42504(12) 0.1686(2) -0.0157(5) 0.0186(7) Uani 1 1 d . . . . .
H8 H 0.395537 0.135629 -0.017253 0.022 Uiso 1 1 calc R U . . .
C4 C 0.35393(13) 0.6407(3) 0.4097(6) 0.0239(8) Uani 1 1 d . . . . .
H4 H 0.370167 0.699804 0.392670 0.029 Uiso 1 1 calc R U . . .
C10 C 0.51085(13) 0.1641(3) -0.0160(5) 0.0211(7) Uani 1 1 d . . . . .
H10 H 0.539618 0.128580 -0.015523 0.025 Uiso 1 1 calc R U . . .
C5 C 0.35835(13) 0.5908(3) 0.5771(6) 0.0252(8) Uani 1 1 d . . . . .
H5 H 0.376848 0.616556 0.677712 0.030 Uiso 1 1 calc R U . . .
C6 C 0.33565(13) 0.5018(3) 0.6001(5) 0.0228(7) Uani 1 1 d . . . . .
H6 H 0.338882 0.467492 0.715909 0.027 Uiso 1 1 calc R U . . .
C9 C 0.46742(13) 0.1179(3) -0.0178(5) 0.0230(8) Uani 1 1 d . . . . .
H9 H 0.466572 0.049809 -0.020600 0.028 Uiso 1 1 calc R U . . .
C14 C 0.55793(13) 0.4077(3) -0.0197(6) 0.0291(9) Uani 1 1 d . . . . .
H14A H 0.541103 0.431767 -0.131831 0.044 Uiso 1 1 calc R U . . .
H14B H 0.591228 0.427890 -0.025157 0.044 Uiso 1 1 calc R U . . .
H14C H 0.543141 0.433687 0.095305 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 S2 2.5607(8) 7_566 ?
Cd1 S2 2.5623(8) . ?
Cd1 S1 2.5895(8) . ?
Cd1 S1 2.5927(8) 7_565 ?
S2 C7 1.793(3) . ?
S1 C1 1.799(3) . ?
O1 C13 1.404(4) . ?
O1 C3 1.373(4) . ?
O2 C11 1.367(4) . ?
O2 C14 1.428(5) . ?
C12 H12 0.9500 . ?
C12 C7 1.383(5) . ?
C12 C11 1.391(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C7 C8 1.384(5) . ?
C3 C2 1.394(5) . ?
C3 C4 1.394(5) . ?
C11 C10 1.401(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.405(5) . ?
C1 C6 1.361(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.383(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(5) . ?
C6 H6 0.9500 . ?
C9 H9 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
S2 Cd1 S2 114.24(3) 7_566 . ?
S2 Cd1 S1 114.23(3) . . ?
S2 Cd1 S1 93.47(3) . 7_565 ?
S2 Cd1 S1 93.58(3) 7_566 . ?
S2 Cd1 S1 121.55(3) 7_566 7_565 ?
S1 Cd1 S1 121.40(3) . 7_565 ?
Cd1 S2 Cd1 86.89(2) 7_565 . ?
C7 S2 Cd1 100.53(11) . 7_565 ?
C7 S2 Cd1 100.85(10) . . ?
Cd1 S1 Cd1 85.66(2) . 7_566 ?
C1 S1 Cd1 106.93(12) . 7_566 ?
C1 S1 Cd1 102.32(11) . . ?
C3 O1 C13 116.8(3) . . ?
C11 O2 C14 117.4(3) . . ?
C7 C12 H12 120.1 . . ?
C7 C12 C11 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C7 S2 117.4(2) . . ?
C12 C7 C8 120.5(3) . . ?
C8 C7 S2 122.1(3) . . ?
O1 C3 C2 123.9(3) . . ?
O1 C3 C4 115.3(3) . . ?
C4 C3 C2 120.8(3) . . ?
O2 C11 C12 124.3(3) . . ?
O2 C11 C10 115.3(3) . . ?
C12 C11 C10 120.4(3) . . ?
C3 C2 H2 120.8 . . ?
C3 C2 C1 118.5(3) . . ?
C1 C2 H2 120.8 . . ?
C2 C1 S1 117.6(3) . . ?
C6 C1 S1 121.5(3) . . ?
C6 C1 C2 120.9(3) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C11 C10 H10 120.8 . . ?
C9 C10 C11 118.4(3) . . ?
C9 C10 H10 120.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.0(4) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 S2 C7 C12 134.3(2) 7_565 . . . ?
Cd1 S2 C7 C12 -136.8(2) . . . . ?
Cd1 S2 C7 C8 -45.8(3) 7_565 . . . ?
Cd1 S2 C7 C8 43.0(3) . . . . ?
Cd1 S1 C1 C2 157.6(2) 7_566 . . . ?
Cd1 S1 C1 C2 68.4(3) . . . . ?
Cd1 S1 C1 C6 -23.8(3) 7_566 . . . ?
Cd1 S1 C1 C6 -113.0(3) . . . . ?
S2 C7 C8 C9 -179.0(3) . . . . ?
S1 C1 C6 C5 -179.6(3) . . . . ?
O1 C3 C2 C1 -178.7(3) . . . . ?
O1 C3 C4 C5 177.5(3) . . . . ?
O2 C11 C10 C9 -179.1(3) . . . . ?
C12 C7 C8 C9 0.9(5) . . . . ?
C12 C11 C10 C9 1.3(6) . . . . ?
C13 O1 C3 C2 15.3(5) . . . . ?
C13 O1 C3 C4 -165.3(3) . . . . ?
C7 C12 C11 O2 179.9(3) . . . . ?
C7 C12 C11 C10 -0.6(5) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C3 C2 C1 S1 178.7(3) . . . . ?
C3 C2 C1 C6 0.1(5) . . . . ?
C3 C4 C5 C6 2.2(6) . . . . ?
C11 C12 C7 S2 179.4(3) . . . . ?
C11 C12 C7 C8 -0.5(5) . . . . ?
C11 C10 C9 C8 -1.0(6) . . . . ?
C2 C3 C4 C5 -3.1(6) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
C4 C3 C2 C1 1.9(5) . . . . ?
C4 C5 C6 C1 -0.2(6) . . . . ?
C14 O2 C11 C12 -2.0(5) . . . . ?
C14 O2 C11 C10 178.5(3) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.651
_oxdiff_exptl_absorpt_empirical_full_min 0.602
