# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_cf-2_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1871898'
_audit_update_record             
;
2018-10-08 deposited with the CCDC.
2018-11-05 downloaded from the CCDC.
;
_audit_creation_date             2018-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 Cd N2 O8 S2'
_chemical_formula_sum            'C32 H28 Cd N2 O8 S2'
_chemical_formula_weight         745.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   7.1223(5)
_cell_length_b                   7.6686(5)
_cell_length_c                   14.1045(9)
_cell_angle_alpha                83.324(5)
_cell_angle_beta                 75.939(6)
_cell_angle_gamma                76.993(5)
_cell_volume                     726.56(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4226
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.1470
_cell_measurement_theta_min      3.0610
_shelx_estimated_absorpt_T_max   0.7461
_shelx_estimated_absorpt_T_min   0.6589
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0057
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9710
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.096
_diffrn_reflns_theta_min         2.732
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   0.50    5.00    --  -25.00  45.00   0.00  360
  2  ω   -115.00  25.00   0.50    5.00    --  -25.00  45.00  90.00  280
  3  ω   -115.00 -35.00   0.50    5.00    --  -25.00  45.00 180.00  160
;
_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      -0.0245710000
_diffrn_orient_matrix_UB_12      0.0197270000
_diffrn_orient_matrix_UB_13      0.0499794000
_diffrn_orient_matrix_UB_21      -0.0229943000
_diffrn_orient_matrix_UB_22      0.0928538000
_diffrn_orient_matrix_UB_23      -0.0138672000
_diffrn_orient_matrix_UB_31      -0.0992787000
_diffrn_orient_matrix_UB_32      -0.0059180000
_diffrn_orient_matrix_UB_33      0.0031016000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9315
_reflns_number_total             9710
_reflns_special_details          
;
 _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 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         9710
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.083
_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)+(0.1342P)²+0.1289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1610
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6923(12)
 0.3077(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Rotating group:
 O4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C2(H2), C12(H12), C10(H10), C7(H7), C3(H3), C8(H8),
 C1(H1), C11(H11), C5(H5), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.5000 0.5000 0.5000 0.02463(10) Uani 1 2 d S T P . .
S1 S 0.82388(10) 0.30636(9) 0.63752(5) 0.02518(14) Uani 1 1 d . . . . .
O4 O 0.1998(3) 0.5714(3) 0.60513(16) 0.0321(4) Uani 1 1 d . . . . .
H4A H 0.1632 0.4751 0.6352 0.048 Uiso 1 1 d GR . . . .
H4B H 0.1087 0.6171 0.5729 0.048 Uiso 1 1 d GR . . . .
O2 O 0.6622(4) 0.4530(3) 0.62070(16) 0.0315(4) Uani 1 1 d . . . . .
O3 O 0.9439(4) 0.2352(4) 0.54663(17) 0.0390(5) Uani 1 1 d . . . . .
O1 O 0.9366(4) 0.3600(3) 0.69730(17) 0.0355(5) Uani 1 1 d . . . . .
N1 N 0.5041(4) 0.8177(3) 0.4989(2) 0.0282(5) Uani 1 1 d . . . . .
C15 C 0.6081(5) 0.9046(4) 0.4251(2) 0.0331(6) Uani 1 1 d . . . . .
H15 H 0.6864 0.8421 0.3718 0.040 Uiso 1 1 calc R . . . .
C14 C 0.0448(4) 0.9072(4) 0.98670(19) 0.0293(5) Uani 1 1 d . . . . .
C4 C 0.7174(4) 0.1302(4) 0.7061(2) 0.0267(5) Uani 1 1 d . . . . .
C9 C 0.2319(5) 0.5551(5) 0.9332(2) 0.0331(6) Uani 1 1 d . . . . .
C6 C 0.5595(5) 0.1614(4) 0.7877(2) 0.0320(6) Uani 1 1 d . . . . .
C16 C 0.6026(5) 1.0865(4) 0.4256(3) 0.0343(6) Uani 1 1 d . . . . .
H16 H 0.6753 1.1434 0.3720 0.041 Uiso 1 1 calc R . . . .
C2 C 0.8069(5) -0.0411(4) 0.6768(3) 0.0365(6) Uani 1 1 d . . . . .
H2 H 0.9100 -0.0577 0.6215 0.044 Uiso 1 1 calc R . . . .
C12 C 0.0591(6) 0.8513(5) 0.8946(2) 0.0421(8) Uani 1 1 d . . . . .
H12 H 0.0034 0.9317 0.8494 0.050 Uiso 1 1 calc R . . . .
C10 C 0.1527(6) 0.6814(6) 0.8679(3) 0.0430(8) Uani 1 1 d . . . . .
H10 H 0.1629 0.6509 0.8047 0.052 Uiso 1 1 calc R . . . .
C7 C 0.4507(5) 0.3403(4) 0.8183(3) 0.0368(7) Uani 1 1 d . . . . .
H7 H 0.4585 0.4356 0.7713 0.044 Uiso 1 1 calc R . . . .
C3 C 0.5910(7) -0.1610(5) 0.8123(4) 0.0537(11) Uani 1 1 d . . . . .
H3 H 0.5484 -0.2592 0.8492 0.064 Uiso 1 1 calc R . . . .
C8 C 0.3437(6) 0.3769(5) 0.9062(2) 0.0386(7) Uani 1 1 d . . . . .
H8 H 0.3388 0.2833 0.9544 0.046 Uiso 1 1 calc R . . . .
C1 C 0.7405(6) -0.1882(5) 0.7311(4) 0.0480(9) Uani 1 1 d . . . . .
H1 H 0.7979 -0.3038 0.7120 0.058 Uiso 1 1 calc R . . . .
C11 C 0.2061(7) 0.6066(5) 1.0281(2) 0.0433(7) Uani 1 1 d . . . . .
H11 H 0.2504 0.5227 1.0751 0.052 Uiso 1 1 calc R . . . .
C5 C 0.5016(6) 0.0098(5) 0.8407(3) 0.0486(9) Uani 1 1 d . . . . .
H5 H 0.4001 0.0241 0.8967 0.058 Uiso 1 1 calc R . . . .
C13 C 0.1168(6) 0.7784(5) 1.0537(2) 0.0432(8) Uani 1 1 d . . . . .
H13 H 0.1044 0.8088 1.1172 0.052 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.279(2) 2_666 ?
Cd1 O4 2.279(2) . ?
Cd1 O2 2.233(2) . ?
Cd1 O2 2.233(2) 2_666 ?
Cd1 N1 2.441(2) . ?
Cd1 N1 2.441(2) 2_666 ?
S1 O2 1.461(2) . ?
S1 O3 1.446(2) . ?
S1 O1 1.443(2) . ?
S1 C4 1.771(3) . ?
O4 H4A 0.8682 . ?
O4 H4B 0.8681 . ?
N1 C15 1.328(4) . ?
N1 C16 1.336(4) 2_676 ?
C15 H15 0.9300 . ?
C15 C16 1.388(4) . ?
C14 C14 1.474(6) 2_577 ?
C14 C12 1.389(4) . ?
C14 C13 1.386(4) . ?
C4 C6 1.401(4) . ?
C4 C2 1.387(4) . ?
C9 C10 1.380(5) . ?
C9 C8 1.459(5) . ?
C9 C11 1.397(5) . ?
C6 C7 1.471(4) . ?
C6 C5 1.394(5) . ?
C16 N1 1.336(4) 2_676 ?
C16 H16 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.395(5) . ?
C12 H12 0.9300 . ?
C12 C10 1.373(5) . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.312(4) . ?
C3 H3 0.9300 . ?
C3 C1 1.361(7) . ?
C3 C5 1.380(6) . ?
C8 H8 0.9300 . ?
C1 H1 0.9300 . ?
C11 H11 0.9300 . ?
C11 C13 1.376(5) . ?
C5 H5 0.9300 . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O4 180.0 . 2_666 ?
O4 Cd1 N1 84.66(8) . . ?
O4 Cd1 N1 95.34(8) 2_666 . ?
O4 Cd1 N1 95.34(8) . 2_666 ?
O4 Cd1 N1 84.66(8) 2_666 2_666 ?
O2 Cd1 O4 87.20(8) 2_666 . ?
O2 Cd1 O4 92.80(8) 2_666 2_666 ?
O2 Cd1 O4 87.20(8) . 2_666 ?
O2 Cd1 O4 92.80(8) . . ?
O2 Cd1 O2 180.0 2_666 . ?
O2 Cd1 N1 92.64(8) 2_666 . ?
O2 Cd1 N1 92.64(8) . 2_666 ?
O2 Cd1 N1 87.36(8) . . ?
O2 Cd1 N1 87.36(8) 2_666 2_666 ?
N1 Cd1 N1 180.0 2_666 . ?
O2 S1 C4 107.54(14) . . ?
O3 S1 O2 111.63(14) . . ?
O3 S1 C4 106.80(16) . . ?
O1 S1 O2 110.80(15) . . ?
O1 S1 O3 113.39(17) . . ?
O1 S1 C4 106.28(13) . . ?
Cd1 O4 H4A 110.5 . . ?
Cd1 O4 H4B 110.4 . . ?
H4A O4 H4B 103.6 . . ?
S1 O2 Cd1 129.25(13) . . ?
C15 N1 Cd1 123.0(2) . . ?
C15 N1 C16 116.7(3) . 2_676 ?
C16 N1 Cd1 120.4(2) 2_676 . ?
N1 C15 H15 119.3 . . ?
N1 C15 C16 121.5(3) . . ?
C16 C15 H15 119.3 . . ?
C12 C14 C14 122.2(3) . 2_577 ?
C13 C14 C14 121.2(3) . 2_577 ?
C13 C14 C12 116.5(3) . . ?
C6 C4 S1 122.0(2) . . ?
C2 C4 S1 115.7(2) . . ?
C2 C4 C6 122.2(3) . . ?
C10 C9 C8 123.0(3) . . ?
C10 C9 C11 116.9(3) . . ?
C11 C9 C8 120.1(3) . . ?
C4 C6 C7 124.5(3) . . ?
C5 C6 C4 116.3(3) . . ?
C5 C6 C7 119.2(3) . . ?
N1 C16 C15 121.8(3) 2_676 . ?
N1 C16 H16 119.1 2_676 . ?
C15 C16 H16 119.1 . . ?
C4 C2 H2 120.4 . . ?
C4 C2 C1 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C14 C12 H12 118.9 . . ?
C10 C12 C14 122.3(3) . . ?
C10 C12 H12 118.9 . . ?
C9 C10 H10 119.4 . . ?
C12 C10 C9 121.2(3) . . ?
C12 C10 H10 119.4 . . ?
C6 C7 H7 117.2 . . ?
C8 C7 C6 125.6(3) . . ?
C8 C7 H7 117.2 . . ?
C1 C3 H3 119.5 . . ?
C1 C3 C5 121.1(3) . . ?
C5 C3 H3 119.5 . . ?
C9 C8 H8 117.9 . . ?
C7 C8 C9 124.3(3) . . ?
C7 C8 H8 117.9 . . ?
C2 C1 H1 120.3 . . ?
C3 C1 C2 119.4(4) . . ?
C3 C1 H1 120.3 . . ?
C9 C11 H11 119.2 . . ?
C13 C11 C9 121.6(3) . . ?
C13 C11 H11 119.2 . . ?
C6 C5 H5 119.1 . . ?
C3 C5 C6 121.7(4) . . ?
C3 C5 H5 119.1 . . ?
C14 C13 H13 119.3 . . ?
C11 C13 C14 121.3(3) . . ?
C11 C13 H13 119.3 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.193
_oxdiff_exptl_absorpt_empirical_full_min 0.469
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6923(12) 4340 4215 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3077(12) 4350 4215 nmt 1.0008 -0.0047 0.0014 0.4772 -1.0053 0.0014 0.9713
-0.0100 -1.0011

_twin_special_details            
;
Component 2 rotated by -179.7445° 
 around [0.88 0.21 0.43] (reciprocal) or [1.00 -0.00 0.00] (direct)
;
