# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_cdcuseocl
_database_code_depnum_ccdc_archive 'CCDC 2009314'
_audit_update_record             
;
2020-06-11 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_audit_creation_date             2019-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(Cd4 Cl8 Cu8 O24 Se8)'
_chemical_formula_sum            'Cd Cl2 Cu2 O6 Se2'
_chemical_formula_weight         564.33
_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
Cd Cd -0.8080 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0930 2.2260 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.9190(5)
_cell_length_b                   9.6321(3)
_cell_length_c                   7.8264(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.547(3)
_cell_angle_gamma                90
_cell_volume                     796.65(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3588
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.8290
_cell_measurement_theta_min      3.3900
_shelx_estimated_absorpt_T_max   0.618
_shelx_estimated_absorpt_T_min   0.471
_exptl_absorpt_coefficient_mu    17.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32046
_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            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    4.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3237
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.402
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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      0.0360887000
_diffrn_orient_matrix_UB_12      0.0678580000
_diffrn_orient_matrix_UB_13      0.0058365000
_diffrn_orient_matrix_UB_21      -0.0833575000
_diffrn_orient_matrix_UB_22      0.0278384000
_diffrn_orient_matrix_UB_23      0.0017326000
_diffrn_orient_matrix_UB_31      0.0189387000
_diffrn_orient_matrix_UB_32      -0.0066057000
_diffrn_orient_matrix_UB_33      0.0668299000
_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                864
_reflns_number_total             910
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.39.46c (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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.602
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0191
_refine_ls_restrained_S_all      1.179
_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)+(0.0250P)²+2.1100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0481
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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 0.0000 -0.03201(3) 0.2500 0.01293(11) Uani 1 2 d S T P . .
Se1 Se -0.33709(3) -0.03944(3) -0.02895(4) 0.00662(10) Uani 1 1 d . . . . .
Cu1 Cu -0.27765(4) 0.25128(4) 0.17565(5) 0.00929(12) Uani 1 1 d . . . . .
Cl1 Cl 0.03050(8) 0.17672(8) 0.05646(11) 0.01353(18) Uani 1 1 d . . . . .
O1 O -0.2723(2) 0.1240(2) -0.0184(3) 0.0123(5) Uani 1 1 d . . . . .
O2 O -0.2056(2) -0.1160(2) 0.1501(3) 0.0110(5) Uani 1 1 d . . . . .
O3 O -0.3439(2) -0.0984(2) -0.2341(3) 0.0134(5) Uani 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 Cu1 3.6257(5) 4_445 ?
Cd1 Cu1 3.6257(4) 3_545 ?
Cd1 Cl1 2.6497(8) 6_556 ?
Cd1 Cl1 2.6416(8) 2 ?
Cd1 Cl1 2.6415(8) . ?
Cd1 Cl1 2.6497(8) 5 ?
Cd1 O2 2.344(2) 2 ?
Cd1 O2 2.344(2) . ?
Se1 Cu1 3.1398(5) . ?
Se1 Cu1 3.1751(5) 4_445 ?
Se1 O1 1.739(2) . ?
Se1 O2 1.713(2) . ?
Se1 O3 1.669(2) . ?
Cu1 Cd1 3.6257(5) 3_455 ?
Cu1 Se1 3.1751(5) 4_455 ?
Cu1 Cu1 3.1098(7) 7_455 ?
Cu1 Cl1 2.8065(9) 2 ?
Cu1 Cl1 2.7928(9) 7_455 ?
Cu1 O1 1.975(2) . ?
Cu1 O1 1.997(2) 7_455 ?
Cu1 O2 1.946(2) 4_455 ?
Cu1 O3 1.951(2) 6_556 ?
Cl1 Cd1 2.6498(8) 5 ?
Cl1 Cu1 2.7928(9) 7_455 ?
Cl1 Cu1 2.8065(9) 2 ?
O1 Cu1 1.997(2) 7_455 ?
O2 Cu1 1.946(2) 4_445 ?
O3 Cu1 1.951(2) 6 ?

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
Cu1 Cd1 Cu1 109.700(15) 4_445 3_545 ?
Cl1 Cd1 Cu1 49.937(19) 5 3_545 ?
Cl1 Cd1 Cu1 49.937(19) 6_556 4_445 ?
Cl1 Cd1 Cu1 92.377(19) . 3_545 ?
Cl1 Cd1 Cu1 92.17(2) 6_556 3_545 ?
Cl1 Cd1 Cu1 146.601(19) . 4_445 ?
Cl1 Cd1 Cu1 146.60(2) 2 3_545 ?
Cl1 Cd1 Cu1 92.377(19) 2 4_445 ?
Cl1 Cd1 Cu1 92.17(2) 5 4_445 ?
Cl1 Cd1 Cl1 157.18(3) 2 5 ?
Cl1 Cd1 Cl1 116.52(4) 5 6_556 ?
Cl1 Cd1 Cl1 83.05(3) 2 6_556 ?
Cl1 Cd1 Cl1 83.05(3) . 5 ?
Cl1 Cd1 Cl1 80.88(4) . 2 ?
Cl1 Cd1 Cl1 157.18(3) . 6_556 ?
O2 Cd1 Cu1 29.10(6) 2 3_545 ?
O2 Cd1 Cu1 29.10(6) . 4_445 ?
O2 Cd1 Cu1 118.45(6) 2 4_445 ?
O2 Cd1 Cu1 118.45(6) . 3_545 ?
O2 Cd1 Cl1 80.31(6) . 5 ?
O2 Cd1 Cl1 118.11(6) . . ?
O2 Cd1 Cl1 93.11(6) . 2 ?
O2 Cd1 Cl1 78.77(6) 2 5 ?
O2 Cd1 Cl1 118.11(6) 2 2 ?
O2 Cd1 Cl1 93.11(6) 2 . ?
O2 Cd1 Cl1 78.77(6) . 6_556 ?
O2 Cd1 Cl1 80.31(6) 2 6_556 ?
O2 Cd1 O2 139.62(11) . 2 ?
Cu1 Se1 Cu1 102.555(9) . 4_445 ?
O1 Se1 Cu1 34.68(7) . . ?
O1 Se1 Cu1 122.05(8) . 4_445 ?
O2 Se1 Cu1 31.96(8) . 4_445 ?
O2 Se1 Cu1 93.53(8) . . ?
O2 Se1 O1 97.63(11) . . ?
O3 Se1 Cu1 133.87(8) . . ?
O3 Se1 Cu1 115.57(8) . 4_445 ?
O3 Se1 O1 100.17(11) . . ?
O3 Se1 O2 105.04(11) . . ?
Se1 Cu1 Cd1 125.876(14) . 3_455 ?
Se1 Cu1 Cd1 63.073(9) 4_455 3_455 ?
Se1 Cu1 Se1 156.215(15) . 4_455 ?
Cu1 Cu1 Cd1 128.024(19) 7_455 3_455 ?
Cu1 Cu1 Se1 68.414(14) 7_455 . ?
Cu1 Cu1 Se1 126.37(2) 7_455 4_455 ?
Cl1 Cu1 Cd1 128.32(2) 2 3_455 ?
Cl1 Cu1 Cd1 46.563(17) 7_455 3_455 ?
Cl1 Cu1 Se1 93.67(2) 2 . ?
Cl1 Cu1 Se1 68.368(19) 2 4_455 ?
Cl1 Cu1 Se1 88.20(2) 7_455 . ?
Cl1 Cu1 Se1 108.02(2) 7_455 4_455 ?
Cl1 Cu1 Cu1 94.59(2) 2 7_455 ?
Cl1 Cu1 Cu1 91.90(2) 7_455 7_455 ?
Cl1 Cu1 Cl1 173.49(4) 7_455 2 ?
O1 Cu1 Cd1 140.03(7) . 3_455 ?
O1 Cu1 Cd1 101.60(7) 7_455 3_455 ?
O1 Cu1 Se1 155.42(7) . 4_455 ?
O1 Cu1 Se1 91.36(6) 7_455 4_455 ?
O1 Cu1 Se1 30.05(7) . . ?
O1 Cu1 Se1 106.46(6) 7_455 . ?
O1 Cu1 Cu1 38.74(7) . 7_455 ?
O1 Cu1 Cu1 38.23(6) 7_455 7_455 ?
O1 Cu1 Cl1 96.03(8) 7_455 2 ?
O1 Cu1 Cl1 93.59(8) . 7_455 ?
O1 Cu1 Cl1 91.13(8) . 2 ?
O1 Cu1 Cl1 89.40(8) 7_455 7_455 ?
O1 Cu1 O1 76.97(10) . 7_455 ?
O2 Cu1 Cd1 35.86(7) 4_455 3_455 ?
O2 Cu1 Se1 150.60(7) 4_455 . ?
O2 Cu1 Se1 27.76(7) 4_455 4_455 ?
O2 Cu1 Cu1 139.24(7) 4_455 7_455 ?
O2 Cu1 Cl1 82.12(7) 4_455 7_455 ?
O2 Cu1 Cl1 93.28(7) 4_455 2 ?
O2 Cu1 O1 175.38(10) 4_455 . ?
O2 Cu1 O1 101.16(10) 4_455 7_455 ?
O2 Cu1 O3 92.99(10) 4_455 6_556 ?
O3 Cu1 Cd1 85.89(8) 6_556 3_455 ?
O3 Cu1 Se1 104.33(7) 6_556 4_455 ?
O3 Cu1 Se1 58.51(7) 6_556 . ?
O3 Cu1 Cu1 126.92(7) 6_556 7_455 ?
O3 Cu1 Cl1 85.82(8) 6_556 7_455 ?
O3 Cu1 Cl1 89.84(8) 6_556 2 ?
O3 Cu1 O1 164.31(9) 6_556 7_455 ?
O3 Cu1 O1 88.41(9) 6_556 . ?
Cd1 Cl1 Cd1 96.95(3) . 5 ?
Cd1 Cl1 Cu1 117.91(3) 5 2 ?
Cd1 Cl1 Cu1 98.14(3) . 2 ?
Cd1 Cl1 Cu1 99.71(3) . 7_455 ?
Cd1 Cl1 Cu1 83.50(2) 5 7_455 ?
Cu1 Cl1 Cu1 150.05(3) 7_455 2 ?
Se1 O1 Cu1 115.27(12) . . ?
Se1 O1 Cu1 140.14(13) . 7_455 ?
Cu1 O1 Cu1 103.03(10) . 7_455 ?
Se1 O2 Cd1 122.98(12) . . ?
Se1 O2 Cu1 120.28(13) . 4_445 ?
Cu1 O2 Cd1 115.04(11) 4_445 . ?
Se1 O3 Cu1 139.20(14) . 6 ?

_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 2.575
_oxdiff_exptl_absorpt_empirical_full_min 0.622
