####################################################################### 
# 
# 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 1555561'
_audit_update_record             
;
2017-06-15 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_audit_creation_date             2017-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(Cd4 O24 Se8 Sr4)'
_chemical_formula_sum            'Cd2 O12 Se4 Sr2'
_chemical_formula_weight         907.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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                   4.4970(4)
_cell_length_b                   15.1154(13)
_cell_length_c                   9.5745(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.781(2)
_cell_angle_gamma                90
_cell_volume                     650.05(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6535
_cell_measurement_temperature    273
_cell_measurement_theta_max      28.297
_cell_measurement_theta_min      2.520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    22.641
_exptl_absorpt_correction_T_max  0.0298
_exptl_absorpt_correction_T_min  0.0019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1810 before and 0.0858 after correction. The Ratio of minimum to maximum transmission is 0.0638. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5366
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.520
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1189
_reflns_number_total             1208
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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         1.622
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.376
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.176
_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)+(0.0600P)²+9.2260P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1166
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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 0.77457(15) 0.35292(5) 0.30652(7) 0.0206(3) Uani 1 1 d . . . . .
Sr1 Sr 1.26034(18) 0.38399(5) 0.97055(9) 0.0163(3) Uani 1 1 d . . . . .
Se2 Se 0.2296(2) 0.50764(6) 0.28327(10) 0.0197(3) Uani 1 1 d . . . . .
Se1 Se 1.2207(2) 0.29590(6) 0.58433(10) 0.0205(3) Uani 1 1 d . . . . .
O2 O 1.2902(17) 0.1852(5) 0.5668(8) 0.0273(16) Uani 1 1 d . . . . .
O3 O 0.8618(16) 0.2993(5) 0.5194(8) 0.0269(16) Uani 1 1 d . . . . .
O5 O -0.1423(17) 0.5025(5) 0.2906(10) 0.0334(19) Uani 1 1 d . . . . .
O4 O 0.2926(16) 0.3941(5) 0.2789(8) 0.0259(15) Uani 1 1 d . . . . .
O1 O 1.180(2) 0.2946(5) 0.7582(8) 0.0345(19) Uani 1 1 d . . . . .
O6 O 0.2642(18) 0.5335(5) 0.1130(8) 0.0292(17) 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 Sr1 3.8979(11) 1_454 ?
Cd1 Sr1 3.9121(11) 4_565 ?
Cd1 Sr1 4.0027(11) 1_554 ?
Cd1 Se2 3.1224(12) 1_655 ?
Cd1 Se1 3.0975(12) 4_565 ?
Cd1 O2 2.371(8) 4_565 ?
Cd1 O3 2.211(7) . ?
Cd1 O5 2.299(7) 1_655 ?
Cd1 O4 2.258(7) . ?
Cd1 O4 2.438(7) 1_655 ?
Cd1 O1 2.313(8) 4_565 ?
Sr1 Se2 3.5950(13) 3_666 ?
Sr1 Se2 3.5379(13) 1_656 ?
Sr1 Se1 3.5564(13) 4_666 ?
Sr1 O2 2.569(7) 4_566 ?
Sr1 O2 2.722(8) 4_666 ?
Sr1 O3 2.843(8) 4_666 ?
Sr1 O5 3.057(9) 3_666 ?
Sr1 O4 2.953(8) 1_656 ?
Sr1 O1 2.454(7) . ?
Sr1 O6 2.633(8) 3_766 ?
Sr1 O6 2.640(8) 1_656 ?
Sr1 O6 2.752(8) 3_666 ?
Se2 Cd1 3.1225(12) 1_455 ?
Se2 Sr1 3.5950(13) 3_666 ?
Se2 Sr1 3.7936(13) 3_766 ?
Se2 Sr1 3.5379(13) 1_454 ?
Se2 O5 1.679(8) . ?
Se2 O4 1.740(7) . ?
Se2 O6 1.691(7) . ?
Se1 Cd1 3.0975(12) 4_666 ?
Se1 Sr1 3.5564(13) 4_565 ?
Se1 O2 1.712(7) . ?
Se1 O3 1.702(7) . ?
Se1 O1 1.684(8) . ?
O2 Cd1 2.371(8) 4_666 ?
O2 Sr1 2.569(7) 4_665 ?
O2 Sr1 2.722(8) 4_565 ?
O3 Sr1 2.843(8) 4_565 ?
O5 Cd1 2.298(7) 1_455 ?
O5 Sr1 3.057(9) 3_666 ?
O4 Cd1 2.438(7) 1_455 ?
O4 Sr1 2.953(8) 1_454 ?
O1 Cd1 2.313(7) 4_666 ?
O6 Sr1 2.633(8) 3_766 ?
O6 Sr1 2.752(8) 3_666 ?
O6 Sr1 2.640(8) 1_454 ?

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
Sr1 Cd1 Sr1 116.76(2) 4_565 1_554 ?
Sr1 Cd1 Sr1 114.90(2) 1_454 4_565 ?
Sr1 Cd1 Sr1 69.375(19) 1_454 1_554 ?
Se2 Cd1 Sr1 57.98(2) 1_655 1_554 ?
Se2 Cd1 Sr1 102.45(3) 1_655 1_454 ?
Se2 Cd1 Sr1 137.54(3) 1_655 4_565 ?
Se1 Cd1 Sr1 63.95(2) 4_565 1_554 ?
Se1 Cd1 Sr1 59.82(2) 4_565 1_454 ?
Se1 Cd1 Sr1 66.96(3) 4_565 4_565 ?
Se1 Cd1 Se2 121.64(3) 4_565 1_655 ?
O2 Cd1 Sr1 43.50(19) 4_565 1_454 ?
O2 Cd1 Sr1 99.68(17) 4_565 4_565 ?
O2 Cd1 Sr1 37.58(18) 4_565 1_554 ?
O2 Cd1 Se2 93.59(17) 4_565 1_655 ?
O2 Cd1 Se1 33.25(17) 4_565 4_565 ?
O2 Cd1 O4 83.3(3) 4_565 1_655 ?
O3 Cd1 Sr1 45.56(19) . 4_565 ?
O3 Cd1 Sr1 134.79(19) . 1_554 ?
O3 Cd1 Sr1 151.24(19) . 1_454 ?
O3 Cd1 Se2 104.64(19) . 1_655 ?
O3 Cd1 Se1 111.8(2) . 4_565 ?
O3 Cd1 O2 142.3(3) . 4_565 ?
O3 Cd1 O5 113.6(3) . 1_655 ?
O3 Cd1 O4 93.8(3) . 1_655 ?
O3 Cd1 O4 109.6(3) . . ?
O3 Cd1 O1 81.6(3) . 4_565 ?
O5 Cd1 Sr1 158.9(2) 1_655 4_565 ?
O5 Cd1 Sr1 74.6(2) 1_655 1_554 ?
O5 Cd1 Sr1 85.3(2) 1_655 1_454 ?
O5 Cd1 Se2 31.69(19) 1_655 1_655 ?
O5 Cd1 Se1 132.6(2) 1_655 4_565 ?
O5 Cd1 O2 99.3(3) 1_655 4_565 ?
O5 Cd1 O4 65.3(3) 1_655 1_655 ?
O5 Cd1 O1 164.7(3) 1_655 4_565 ?
O4 Cd1 Sr1 48.9(2) . 1_454 ?
O4 Cd1 Sr1 105.37(18) . 4_565 ?
O4 Cd1 Sr1 114.30(19) 1_655 1_454 ?
O4 Cd1 Sr1 108.15(16) 1_655 4_565 ?
O4 Cd1 Sr1 115.6(2) . 1_554 ?
O4 Cd1 Sr1 47.26(19) 1_655 1_554 ?
O4 Cd1 Se2 114.45(18) . 1_655 ?
O4 Cd1 Se2 33.71(16) 1_655 1_655 ?
O4 Cd1 Se1 98.87(18) 1_655 4_565 ?
O4 Cd1 Se1 94.4(2) . 4_565 ?
O4 Cd1 O2 91.5(3) . 4_565 ?
O4 Cd1 O5 83.1(3) . 1_655 ?
O4 Cd1 O4 146.5(3) . 1_655 ?
O4 Cd1 O1 94.3(3) . 4_565 ?
O1 Cd1 Sr1 81.64(19) 4_565 1_454 ?
O1 Cd1 Sr1 93.2(2) 4_565 1_554 ?
O1 Cd1 Sr1 36.03(19) 4_565 4_565 ?
O1 Cd1 Se2 145.4(2) 4_565 1_655 ?
O1 Cd1 Se1 32.32(19) 4_565 4_565 ?
O1 Cd1 O2 65.5(3) 4_565 4_565 ?
O1 Cd1 O4 113.1(3) 4_565 1_655 ?
Se2 Sr1 Se2 106.47(3) 1_656 3_666 ?
Se2 Sr1 Se1 100.99(3) 1_656 4_666 ?
Se1 Sr1 Se2 152.13(3) 4_666 3_666 ?
O2 Sr1 Se2 154.38(17) 4_666 3_666 ?
O2 Sr1 Se2 89.19(16) 4_666 1_656 ?
O2 Sr1 Se2 81.07(17) 4_566 1_656 ?
O2 Sr1 Se2 86.55(18) 4_566 3_666 ?
O2 Sr1 Se1 27.81(15) 4_666 4_666 ?
O2 Sr1 Se1 93.21(17) 4_566 4_666 ?
O2 Sr1 O2 116.4(3) 4_566 4_666 ?
O2 Sr1 O3 55.9(2) 4_666 4_666 ?
O2 Sr1 O3 70.9(2) 4_566 4_666 ?
O2 Sr1 O5 127.4(2) 4_666 3_666 ?
O2 Sr1 O5 114.1(2) 4_566 3_666 ?
O2 Sr1 O4 70.4(2) 4_566 1_656 ?
O2 Sr1 O4 71.4(2) 4_666 1_656 ?
O2 Sr1 O6 98.5(2) 4_566 1_656 ?
O2 Sr1 O6 175.1(2) 4_666 3_666 ?
O2 Sr1 O6 65.2(2) 4_566 3_666 ?
O2 Sr1 O6 175.0(2) 4_566 3_766 ?
O3 Sr1 Se2 130.06(15) 4_666 3_666 ?
O3 Sr1 Se2 112.84(16) 4_666 1_656 ?
O3 Sr1 Se1 28.12(14) 4_666 4_666 ?
O3 Sr1 O5 134.5(2) 4_666 3_666 ?
O3 Sr1 O4 83.5(2) 4_666 1_656 ?
O5 Sr1 Se2 112.55(15) 3_666 1_656 ?
O5 Sr1 Se2 27.76(14) 3_666 3_666 ?
O5 Sr1 Se1 139.02(15) 3_666 4_666 ?
O4 Sr1 Se2 29.37(13) 1_656 1_656 ?
O4 Sr1 Se2 130.62(14) 1_656 3_666 ?
O4 Sr1 Se1 74.55(13) 1_656 4_666 ?
O4 Sr1 O5 141.9(2) 1_656 3_666 ?
O1 Sr1 Se2 169.1(2) . 1_656 ?
O1 Sr1 Se2 68.25(19) . 3_666 ?
O1 Sr1 Se1 83.88(19) . 4_666 ?
O1 Sr1 O2 99.3(3) . 4_666 ?
O1 Sr1 O2 89.0(3) . 4_566 ?
O1 Sr1 O3 67.4(2) . 4_666 ?
O1 Sr1 O5 67.6(2) . 3_666 ?
O1 Sr1 O4 148.8(2) . 1_656 ?
O1 Sr1 O6 85.3(3) . 3_666 ?
O1 Sr1 O6 95.7(3) . 3_766 ?
O1 Sr1 O6 153.7(2) . 1_656 ?
O6 Sr1 Se2 26.94(16) 3_666 3_666 ?
O6 Sr1 Se2 93.38(16) 3_766 3_666 ?
O6 Sr1 Se2 27.11(16) 1_656 1_656 ?
O6 Sr1 Se2 86.49(16) 3_666 1_656 ?
O6 Sr1 Se2 94.18(17) 3_766 1_656 ?
O6 Sr1 Se2 87.00(16) 1_656 3_666 ?
O6 Sr1 Se1 89.19(16) 3_766 4_666 ?
O6 Sr1 Se1 155.97(17) 3_666 4_666 ?
O6 Sr1 Se1 120.48(16) 1_656 4_666 ?
O6 Sr1 O2 64.8(2) 3_766 4_666 ?
O6 Sr1 O2 99.8(2) 1_656 4_666 ?
O6 Sr1 O3 112.6(2) 3_766 4_666 ?
O6 Sr1 O3 138.8(2) 1_656 4_666 ?
O6 Sr1 O3 128.1(2) 3_666 4_666 ?
O6 Sr1 O5 52.8(2) 3_666 3_666 ?
O6 Sr1 O5 66.2(2) 3_766 3_666 ?
O6 Sr1 O5 86.5(2) 1_656 3_666 ?
O6 Sr1 O4 56.0(2) 1_656 1_656 ?
O6 Sr1 O4 105.5(2) 3_666 1_656 ?
O6 Sr1 O4 106.2(2) 3_766 1_656 ?
O6 Sr1 O6 113.2(3) 3_766 3_666 ?
O6 Sr1 O6 75.3(3) 1_656 3_666 ?
O6 Sr1 O6 76.5(3) 3_766 1_656 ?
Cd1 Se2 Sr1 90.41(3) 1_455 3_666 ?
Cd1 Se2 Sr1 141.98(4) 1_455 3_766 ?
Cd1 Se2 Sr1 73.58(3) 1_455 1_454 ?
Sr1 Se2 Sr1 74.93(2) 3_666 3_766 ?
Sr1 Se2 Sr1 68.67(3) 1_454 3_766 ?
Sr1 Se2 Sr1 73.53(3) 1_454 3_666 ?
O5 Se2 Cd1 46.0(3) . 1_455 ?
O5 Se2 Sr1 132.9(3) . 3_766 ?
O5 Se2 Sr1 58.0(3) . 3_666 ?
O5 Se2 Sr1 95.2(3) . 1_454 ?
O5 Se2 O4 96.9(3) . . ?
O5 Se2 O6 100.9(4) . . ?
O4 Se2 Cd1 51.0(2) . 1_455 ?
O4 Se2 Sr1 107.8(3) . 3_766 ?
O4 Se2 Sr1 121.9(3) . 3_666 ?
O4 Se2 Sr1 56.3(3) . 1_454 ?
O6 Se2 Cd1 109.5(3) . 1_455 ?
O6 Se2 Sr1 36.5(3) . 3_766 ?
O6 Se2 Sr1 45.4(3) . 1_454 ?
O6 Se2 Sr1 47.5(3) . 3_666 ?
O6 Se2 O4 100.5(4) . . ?
Cd1 Se1 Sr1 71.34(3) 4_666 4_565 ?
O2 Se1 Cd1 49.4(3) . 4_666 ?
O2 Se1 Sr1 47.9(3) . 4_565 ?
O3 Se1 Cd1 108.3(3) . 4_666 ?
O3 Se1 Sr1 51.9(3) . 4_565 ?
O3 Se1 O2 99.7(4) . . ?
O1 Se1 Cd1 47.3(3) . 4_666 ?
O1 Se1 Sr1 101.7(3) . 4_565 ?
O1 Se1 O2 96.6(4) . . ?
O1 Se1 O3 102.3(4) . . ?
Cd1 O2 Sr1 99.7(3) 4_666 4_565 ?
Cd1 O2 Sr1 108.2(3) 4_666 4_665 ?
Sr1 O2 Sr1 116.4(3) 4_665 4_565 ?
Se1 O2 Cd1 97.4(3) . 4_666 ?
Se1 O2 Sr1 126.2(4) . 4_665 ?
Se1 O2 Sr1 104.3(3) . 4_565 ?
Cd1 O3 Sr1 100.7(3) . 4_565 ?
Se1 O3 Cd1 118.1(4) . . ?
Se1 O3 Sr1 99.9(3) . 4_565 ?
Cd1 O5 Sr1 125.7(3) 1_455 3_666 ?
Se2 O5 Cd1 102.3(4) . 1_455 ?
Se2 O5 Sr1 94.2(3) . 3_666 ?
Cd1 O4 Cd1 146.5(3) . 1_455 ?
Cd1 O4 Sr1 95.4(2) 1_455 1_454 ?
Cd1 O4 Sr1 95.9(3) . 1_454 ?
Se2 O4 Cd1 115.2(4) . . ?
Se2 O4 Cd1 95.3(3) . 1_455 ?
Se2 O4 Sr1 94.3(3) . 1_454 ?
Cd1 O1 Sr1 110.3(3) 4_666 . ?
Se1 O1 Cd1 100.4(3) . 4_666 ?
Se1 O1 Sr1 142.5(4) . . ?
Sr1 O6 Sr1 113.2(3) 3_766 3_666 ?
Sr1 O6 Sr1 104.7(3) 1_454 3_666 ?
Sr1 O6 Sr1 103.5(3) 3_766 1_454 ?
Se2 O6 Sr1 105.5(4) . 3_666 ?
Se2 O6 Sr1 107.5(3) . 1_454 ?
Se2 O6 Sr1 121.1(4) . 3_766 ?

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 Se2 O5 Sr1 -128.0(4) 1_455 . . 3_666 ?
Cd1 Se2 O4 Cd1 -165.5(6) 1_455 . . . ?
Cd1 Se2 O4 Sr1 95.8(3) 1_455 . . 1_454 ?
Cd1 Se2 O6 Sr1 -39.6(3) 1_455 . . 1_454 ?
Cd1 Se2 O6 Sr1 -158.0(3) 1_455 . . 3_766 ?
Cd1 Se2 O6 Sr1 71.7(3) 1_455 . . 3_666 ?
Cd1 Se1 O2 Sr1 102.0(4) 4_666 . . 4_565 ?
Cd1 Se1 O2 Sr1 -119.0(6) 4_666 . . 4_665 ?
Cd1 Se1 O3 Cd1 -154.5(3) 4_666 . . . ?
Cd1 Se1 O3 Sr1 -46.6(3) 4_666 . . 4_565 ?
Cd1 Se1 O1 Sr1 145.0(10) 4_666 . . . ?
Sr1 Se2 O5 Cd1 128.0(4) 3_666 . . 1_455 ?
Sr1 Se2 O5 Cd1 126.7(2) 3_766 . . 1_455 ?
Sr1 Se2 O5 Cd1 61.1(3) 1_454 . . 1_455 ?
Sr1 Se2 O5 Sr1 -66.87(18) 1_454 . . 3_666 ?
Sr1 Se2 O5 Sr1 -1.3(4) 3_766 . . 3_666 ?
Sr1 Se2 O4 Cd1 98.6(4) 1_454 . . . ?
Sr1 Se2 O4 Cd1 133.9(3) 3_666 . . . ?
Sr1 Se2 O4 Cd1 -95.8(3) 1_454 . . 1_455 ?
Sr1 Se2 O4 Cd1 -143.53(16) 3_766 . . 1_455 ?
Sr1 Se2 O4 Cd1 -60.5(3) 3_666 . . 1_455 ?
Sr1 Se2 O4 Cd1 50.9(4) 3_766 . . . ?
Sr1 Se2 O4 Sr1 35.3(3) 3_666 . . 1_454 ?
Sr1 Se2 O4 Sr1 -47.7(2) 3_766 . . 1_454 ?
Sr1 Se2 O6 Sr1 -111.3(4) 3_666 . . 1_454 ?
Sr1 Se2 O6 Sr1 130.2(5) 3_666 . . 3_766 ?
Sr1 Se2 O6 Sr1 -130.2(5) 3_766 . . 3_666 ?
Sr1 Se2 O6 Sr1 -118.5(5) 1_454 . . 3_766 ?
Sr1 Se2 O6 Sr1 111.3(4) 1_454 . . 3_666 ?
Sr1 Se2 O6 Sr1 118.5(5) 3_766 . . 1_454 ?
Sr1 Se1 O2 Cd1 -102.0(3) 4_565 . . 4_666 ?
Sr1 Se1 O2 Sr1 139.0(6) 4_565 . . 4_665 ?
Sr1 Se1 O3 Cd1 -107.9(5) 4_565 . . . ?
Sr1 Se1 O1 Cd1 50.4(3) 4_565 . . 4_666 ?
Sr1 Se1 O1 Sr1 -164.5(7) 4_565 . . . ?
O2 Se1 O3 Cd1 -104.2(4) . . . . ?
O2 Se1 O3 Sr1 3.6(4) . . . 4_565 ?
O2 Se1 O1 Cd1 2.2(4) . . . 4_666 ?
O2 Se1 O1 Sr1 147.2(7) . . . . ?
O3 Se1 O2 Cd1 -105.9(3) . . . 4_666 ?
O3 Se1 O2 Sr1 135.2(5) . . . 4_665 ?
O3 Se1 O2 Sr1 -3.9(4) . . . 4_565 ?
O3 Se1 O1 Cd1 103.6(4) . . . 4_666 ?
O3 Se1 O1 Sr1 -111.3(8) . . . . ?
O5 Se2 O4 Cd1 -4.1(4) . . . 1_455 ?
O5 Se2 O4 Cd1 -169.7(4) . . . . ?
O5 Se2 O4 Sr1 91.7(4) . . . 1_454 ?
O5 Se2 O6 Sr1 155.0(4) . . . 3_766 ?
O5 Se2 O6 Sr1 -86.6(4) . . . 1_454 ?
O5 Se2 O6 Sr1 24.8(4) . . . 3_666 ?
O4 Se2 O5 Cd1 4.5(4) . . . 1_455 ?
O4 Se2 O5 Sr1 -123.5(3) . . . 3_666 ?
O4 Se2 O6 Sr1 123.9(3) . . . 3_666 ?
O4 Se2 O6 Sr1 12.6(4) . . . 1_454 ?
O4 Se2 O6 Sr1 -105.8(4) . . . 3_766 ?
O1 Se1 O2 Cd1 -2.1(4) . . . 4_666 ?
O1 Se1 O2 Sr1 99.9(4) . . . 4_565 ?
O1 Se1 O2 Sr1 -121.1(5) . . . 4_665 ?
O1 Se1 O3 Cd1 156.8(4) . . . . ?
O1 Se1 O3 Sr1 -95.4(3) . . . 4_565 ?
O6 Se2 O5 Cd1 106.6(4) . . . 1_455 ?
O6 Se2 O5 Sr1 -21.4(3) . . . 3_666 ?
O6 Se2 O4 Cd1 -106.6(3) . . . 1_455 ?
O6 Se2 O4 Cd1 87.8(4) . . . . ?
O6 Se2 O4 Sr1 -10.8(3) . . . 1_454 ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 1555562'
_audit_update_record             
;
2017-06-15 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_audit_creation_date             2017-03-03
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd3 Mg O12 Se4'
_chemical_formula_sum            'Cd3 Mg O12 Se4'
_chemical_formula_weight         869.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2921(18)
_cell_length_b                   8.4207(19)
_cell_length_c                   9.514(2)
_cell_angle_alpha                86.019(5)
_cell_angle_beta                 64.762(4)
_cell_angle_gamma                78.498(5)
_cell_volume                     588.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3798
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.847
_exptl_absorpt_correction_T_max  0.0214
_exptl_absorpt_correction_T_min  0.0033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1095 before and 0.0546 after correction. The Ratio of minimum to maximum transmission is 0.1542. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.904
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5392
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.454
_diffrn_reflns_theta_min         2.469
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2562
_reflns_number_total             2918
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    ?
_refine_diff_density_max         1.717
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.302
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2918
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.056
_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)+(0.0715P)²+6.6405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1412
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
Cd3 Cd 0.24344(10) 0.40452(9) 0.35750(8) 0.0337(2) Uani 1 1 d . . . . .
Cd2 Cd 0.33350(11) -0.03109(9) 0.18458(8) 0.0367(2) Uani 1 1 d . . . . .
Se3 Se 0.51736(13) 0.66688(12) 0.30918(11) 0.0306(2) Uani 1 1 d . . . . .
Se2 Se 0.70674(13) 0.17543(11) 0.12359(10) 0.0298(2) Uani 1 1 d . . . . .
Se1 Se 0.06653(13) 0.21659(12) 0.66529(11) 0.0320(2) Uani 1 1 d . . . . .
Se4 Se 0.12993(14) 0.34799(12) 0.09019(11) 0.0334(2) Uani 1 1 d . . . . .
Mg2 Mg 0.5000 0.5000 0.0000 0.0214(7) Uani 1 2 d S T P . .
O4 O 0.6205(11) 0.0349(9) 0.0671(8) 0.0370(15) Uani 1 1 d . . . . .
O10 O 0.2226(10) 0.4994(9) 0.1189(8) 0.0360(15) Uani 1 1 d . . . . .
O6 O 0.6857(10) 0.1101(9) 0.3017(8) 0.0358(15) Uani 1 1 d . . . . .
O12 O 0.5893(10) 0.1357(8) 0.6186(8) 0.0331(14) Uani 1 1 d . . . . .
O3 O 0.2822(9) 0.1806(9) 0.5197(8) 0.0349(14) Uani 1 1 d . . . . .
O7 O 0.4567(11) 0.6885(9) 0.1567(8) 0.0360(15) Uani 1 1 d . . . . .
O11 O 0.1720(11) 0.2178(9) 0.2261(8) 0.0374(16) Uani 1 1 d . . . . .
O8 O 0.3577(10) 0.5733(9) 0.4473(8) 0.0360(15) Uani 1 1 d . . . . .
O5 O 0.5347(10) 0.3389(9) 0.1662(8) 0.0348(15) Uani 1 1 d . . . . .
O9 O -0.0927(10) 0.4029(10) 0.1970(9) 0.0418(17) Uani 1 1 d . . . . .
Cd1 Cd 0.86593(10) 0.21002(9) 0.40839(8) 0.0346(2) Uani 1 1 d . . . . .
Mg1 Mg 0.5000 0.0000 0.5000 0.0177(7) Uani 1 2 d S T P . .
O1 O -0.0261(12) 0.0563(10) 0.6552(12) 0.052(2) Uani 1 1 d . . . . .
O2 O -0.0229(11) 0.3510(9) 0.5624(9) 0.0387(16) 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
Cd3 Se1 3.1384(13) . ?
Cd3 Se4 3.1572(13) . ?
Cd3 Mg2 3.2973(9) . ?
Cd3 O10 2.418(7) . ?
Cd3 O3 2.412(7) . ?
Cd3 O11 2.379(7) . ?
Cd3 O8 2.245(7) . ?
Cd3 O5 2.305(7) . ?
Cd3 O2 2.342(8) . ?
Cd3 O2 2.386(8) 2_566 ?
Cd2 Se3 3.1264(13) 1_545 ?
Cd2 O4 2.259(7) 2_655 ?
Cd2 O4 2.323(8) . ?
Cd2 O12 2.294(7) 2_656 ?
Cd2 O7 2.363(7) 1_545 ?
Cd2 O11 2.210(8) . ?
Cd2 O1 2.392(8) 2_556 ?
Se3 Cd2 3.1264(13) 1_565 ?
Se3 O12 1.753(7) 2_666 ?
Se3 O7 1.714(7) . ?
Se3 O8 1.700(7) . ?
Se2 O4 1.719(7) . ?
Se2 O6 1.692(6) . ?
Se2 O5 1.701(7) . ?
Se1 O3 1.714(7) . ?
Se1 O1 1.708(8) . ?
Se1 O2 1.708(7) . ?
Se4 O10 1.706(7) . ?
Se4 O11 1.741(7) . ?
Se4 O9 1.667(7) . ?
Mg2 Cd3 3.2973(9) 2_665 ?
Mg2 O10 2.087(7) 2_665 ?
Mg2 O10 2.087(7) . ?
Mg2 O7 2.125(7) . ?
Mg2 O7 2.125(7) 2_665 ?
Mg2 O5 2.088(7) . ?
Mg2 O5 2.088(7) 2_665 ?
O4 Cd2 2.259(7) 2_655 ?
O6 Cd1 2.426(7) . ?
O6 Mg1 2.154(7) . ?
O12 Cd2 2.294(7) 2_656 ?
O12 Se3 1.753(7) 2_666 ?
O12 Cd1 2.477(7) . ?
O12 Mg1 2.087(7) . ?
O3 Mg1 2.065(7) . ?
O7 Cd2 2.363(7) 1_565 ?
O11 Cd1 2.398(8) 1_455 ?
O8 Cd1 2.341(8) 2_666 ?
O9 Cd1 2.446(8) 1_455 ?
Cd1 O11 2.398(8) 1_655 ?
Cd1 O8 2.341(8) 2_666 ?
Cd1 O9 2.446(8) 1_655 ?
Cd1 Mg1 3.5728(10) . ?
Cd1 O1 2.340(9) 2_656 ?
Cd1 O2 2.497(8) 1_655 ?
Mg1 O6 2.154(7) 2_656 ?
Mg1 O12 2.087(7) 2_656 ?
Mg1 O3 2.065(7) 2_656 ?
Mg1 Cd1 3.5728(10) 2_656 ?
O1 Cd2 2.392(8) 2_556 ?
O1 Cd1 2.340(9) 2_656 ?
O2 Cd3 2.386(8) 2_566 ?
O2 Cd1 2.497(8) 1_455 ?

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
Se1 Cd3 Se4 115.58(4) . . ?
Se1 Cd3 Mg2 163.81(3) . . ?
Se4 Cd3 Mg2 61.67(3) . . ?
O10 Cd3 Se1 145.05(17) . . ?
O10 Cd3 Se4 32.30(17) . . ?
O10 Cd3 Mg2 39.16(18) . . ?
O3 Cd3 Se1 32.78(17) . . ?
O3 Cd3 Se4 118.99(18) . . ?
O3 Cd3 Mg2 132.41(17) . . ?
O3 Cd3 O10 148.8(2) . . ?
O11 Cd3 Se1 88.43(17) . . ?
O11 Cd3 Se4 33.02(17) . . ?
O11 Cd3 Mg2 82.74(17) . . ?
O11 Cd3 O10 64.4(2) . . ?
O11 Cd3 O3 86.0(2) . . ?
O11 Cd3 O2 113.4(3) . 2_566 ?
O8 Cd3 Se1 98.22(18) . . ?
O8 Cd3 Se4 144.15(18) . . ?
O8 Cd3 Mg2 89.07(18) . . ?
O8 Cd3 O10 111.9(2) . . ?
O8 Cd3 O3 95.7(3) . . ?
O8 Cd3 O11 170.2(3) . . ?
O8 Cd3 O5 84.9(3) . . ?
O8 Cd3 O2 73.1(3) . 2_566 ?
O8 Cd3 O2 108.1(3) . . ?
O5 Cd3 Se1 127.04(17) . . ?
O5 Cd3 Se4 83.99(18) . . ?
O5 Cd3 Mg2 38.91(17) . . ?
O5 Cd3 O10 74.8(2) . . ?
O5 Cd3 O3 94.3(2) . . ?
O5 Cd3 O11 85.4(3) . . ?
O5 Cd3 O2 134.2(3) . 2_566 ?
O5 Cd3 O2 155.3(3) . . ?
O2 Cd3 Se1 32.37(18) . . ?
O2 Cd3 Se1 96.10(18) 2_566 . ?
O2 Cd3 Se4 95.76(19) . . ?
O2 Cd3 Se4 90.92(18) 2_566 . ?
O2 Cd3 Mg2 99.85(18) 2_566 . ?
O2 Cd3 Mg2 155.92(18) . . ?
O2 Cd3 O10 117.0(3) . . ?
O2 Cd3 O10 77.0(2) 2_566 . ?
O2 Cd3 O3 64.2(2) . . ?
O2 Cd3 O3 126.9(2) 2_566 . ?
O2 Cd3 O11 81.4(3) . . ?
O2 Cd3 O2 70.4(3) . 2_566 ?
O4 Cd2 Se3 85.48(18) . 1_545 ?
O4 Cd2 Se3 118.1(2) 2_655 1_545 ?
O4 Cd2 O4 80.2(3) 2_655 . ?
O4 Cd2 O12 150.0(3) 2_655 2_656 ?
O4 Cd2 O7 87.6(2) 2_655 1_545 ?
O4 Cd2 O7 91.8(3) . 1_545 ?
O4 Cd2 O1 168.0(3) . 2_556 ?
O4 Cd2 O1 108.7(3) 2_655 2_556 ?
O12 Cd2 Se3 33.48(18) 2_656 1_545 ?
O12 Cd2 O4 86.5(3) 2_656 . ?
O12 Cd2 O7 65.9(2) 2_656 1_545 ?
O12 Cd2 O1 89.0(3) 2_656 2_556 ?
O7 Cd2 Se3 32.80(17) 1_545 1_545 ?
O7 Cd2 O1 96.5(3) 1_545 2_556 ?
O11 Cd2 Se3 148.68(19) . 1_545 ?
O11 Cd2 O4 93.2(3) . 2_655 ?
O11 Cd2 O4 98.1(3) . . ?
O11 Cd2 O12 115.4(3) . 2_656 ?
O11 Cd2 O7 170.0(3) . 1_545 ?
O11 Cd2 O1 73.8(3) . 2_556 ?
O1 Cd2 Se3 96.9(2) 2_556 1_545 ?
O12 Se3 Cd2 46.2(2) 2_666 1_565 ?
O7 Se3 Cd2 48.3(2) . 1_565 ?
O7 Se3 O12 93.9(3) . 2_666 ?
O8 Se3 Cd2 110.5(3) . 1_565 ?
O8 Se3 O12 95.9(3) . 2_666 ?
O8 Se3 O7 104.3(4) . . ?
O6 Se2 O4 102.1(3) . . ?
O6 Se2 O5 102.6(4) . . ?
O5 Se2 O4 101.2(4) . . ?
O3 Se1 Cd3 49.6(2) . . ?
O1 Se1 Cd3 117.3(3) . . ?
O1 Se1 O3 104.9(4) . . ?
O1 Se1 O2 97.9(4) . . ?
O2 Se1 Cd3 47.2(3) . . ?
O2 Se1 O3 95.1(4) . . ?
O10 Se4 Cd3 49.2(2) . . ?
O10 Se4 O11 95.7(4) . . ?
O11 Se4 Cd3 48.1(2) . . ?
O9 Se4 Cd3 95.5(3) . . ?
O9 Se4 O10 105.0(4) . . ?
O9 Se4 O11 96.0(4) . . ?
Cd3 Mg2 Cd3 180.0 2_665 . ?
O10 Mg2 Cd3 133.0(2) . 2_665 ?
O10 Mg2 Cd3 47.0(2) . . ?
O10 Mg2 Cd3 47.0(2) 2_665 2_665 ?
O10 Mg2 Cd3 133.0(2) 2_665 . ?
O10 Mg2 O10 180.0 . 2_665 ?
O10 Mg2 O7 86.6(3) . . ?
O10 Mg2 O7 86.6(3) 2_665 2_665 ?
O10 Mg2 O7 93.4(3) . 2_665 ?
O10 Mg2 O7 93.4(3) 2_665 . ?
O10 Mg2 O5 93.1(3) 2_665 . ?
O10 Mg2 O5 93.1(3) . 2_665 ?
O10 Mg2 O5 86.9(3) . . ?
O10 Mg2 O5 86.9(3) 2_665 2_665 ?
O7 Mg2 Cd3 109.7(2) 2_665 . ?
O7 Mg2 Cd3 70.3(2) 2_665 2_665 ?
O7 Mg2 Cd3 70.3(2) . . ?
O7 Mg2 Cd3 109.7(2) . 2_665 ?
O7 Mg2 O7 180.0 2_665 . ?
O5 Mg2 Cd3 136.1(2) . 2_665 ?
O5 Mg2 Cd3 43.9(2) . . ?
O5 Mg2 Cd3 43.9(2) 2_665 2_665 ?
O5 Mg2 Cd3 136.1(2) 2_665 . ?
O5 Mg2 O7 86.6(3) . . ?
O5 Mg2 O7 93.4(3) 2_665 . ?
O5 Mg2 O7 86.6(3) 2_665 2_665 ?
O5 Mg2 O7 93.4(3) . 2_665 ?
O5 Mg2 O5 180.0 . 2_665 ?
Cd2 O4 Cd2 99.8(3) 2_655 . ?
Se2 O4 Cd2 117.7(4) . 2_655 ?
Se2 O4 Cd2 129.4(4) . . ?
Se4 O10 Cd3 98.5(3) . . ?
Se4 O10 Mg2 121.3(4) . . ?
Mg2 O10 Cd3 93.8(3) . . ?
Se2 O6 Cd1 117.1(4) . . ?
Se2 O6 Mg1 138.8(4) . . ?
Mg1 O6 Cd1 102.4(3) . . ?
Cd2 O12 Cd1 107.0(3) 2_656 . ?
Se3 O12 Cd2 100.3(3) 2_666 2_656 ?
Se3 O12 Cd1 96.4(3) 2_666 . ?
Se3 O12 Mg1 123.9(4) 2_666 . ?
Mg1 O12 Cd2 122.5(3) . 2_656 ?
Mg1 O12 Cd1 102.7(3) . . ?
Se1 O3 Cd3 97.6(3) . . ?
Se1 O3 Mg1 129.2(4) . . ?
Mg1 O3 Cd3 133.2(3) . . ?
Se3 O7 Cd2 98.9(3) . 1_565 ?
Se3 O7 Mg2 125.3(4) . . ?
Mg2 O7 Cd2 135.8(3) . 1_565 ?
Cd3 O11 Cd1 99.8(3) . 1_455 ?
Cd2 O11 Cd3 117.6(3) . . ?
Cd2 O11 Cd1 109.1(3) . 1_455 ?
Se4 O11 Cd3 98.8(3) . . ?
Se4 O11 Cd2 127.4(4) . . ?
Se4 O11 Cd1 99.6(4) . 1_455 ?
Cd3 O8 Cd1 111.8(3) . 2_666 ?
Se3 O8 Cd3 115.5(3) . . ?
Se3 O8 Cd1 103.2(3) . 2_666 ?
Se2 O5 Cd3 135.3(4) . . ?
Se2 O5 Mg2 123.7(4) . . ?
Mg2 O5 Cd3 97.2(3) . . ?
Se4 O9 Cd1 100.0(4) . 1_455 ?
O6 Cd1 O12 69.1(2) . . ?
O6 Cd1 O9 82.7(2) . 1_655 ?
O6 Cd1 Mg1 36.07(16) . . ?
O6 Cd1 O2 165.8(3) . 1_655 ?
O12 Cd1 Mg1 34.74(16) . . ?
O12 Cd1 O2 100.5(2) . 1_655 ?
O11 Cd1 O6 114.7(3) 1_655 . ?
O11 Cd1 O12 164.7(2) 1_655 . ?
O11 Cd1 O9 63.1(3) 1_655 1_655 ?
O11 Cd1 Mg1 143.19(18) 1_655 . ?
O11 Cd1 O2 77.9(3) 1_655 1_655 ?
O8 Cd1 O6 96.8(3) 2_666 . ?
O8 Cd1 O12 64.2(2) 2_666 . ?
O8 Cd1 O11 127.6(3) 2_666 1_655 ?
O8 Cd1 O9 82.2(3) 2_666 1_655 ?
O8 Cd1 Mg1 85.74(18) 2_666 . ?
O8 Cd1 O2 69.5(3) 2_666 1_655 ?
O9 Cd1 O12 131.8(2) 1_655 . ?
O9 Cd1 Mg1 115.02(18) 1_655 . ?
O9 Cd1 O2 98.5(3) 1_655 1_655 ?
O1 Cd1 O6 80.2(3) 2_656 . ?
O1 Cd1 O12 95.5(3) 2_656 . ?
O1 Cd1 O11 71.4(3) 2_656 1_655 ?
O1 Cd1 O8 158.8(3) 2_656 2_666 ?
O1 Cd1 O9 117.9(3) 2_656 1_655 ?
O1 Cd1 Mg1 79.6(2) 2_656 . ?
O1 Cd1 O2 111.1(3) 2_656 1_655 ?
O2 Cd1 Mg1 135.13(18) 1_655 . ?
O6 Mg1 O6 180.0 . 2_656 ?
O6 Mg1 Cd1 138.45(18) 2_656 . ?
O6 Mg1 Cd1 41.55(18) . . ?
O6 Mg1 Cd1 138.45(18) . 2_656 ?
O6 Mg1 Cd1 41.55(18) 2_656 2_656 ?
O12 Mg1 O6 82.0(3) . . ?
O12 Mg1 O6 98.0(3) . 2_656 ?
O12 Mg1 O6 98.0(3) 2_656 . ?
O12 Mg1 O6 82.0(3) 2_656 2_656 ?
O12 Mg1 O12 180.0 2_656 . ?
O12 Mg1 Cd1 42.6(2) . . ?
O12 Mg1 Cd1 42.6(2) 2_656 2_656 ?
O12 Mg1 Cd1 137.4(2) 2_656 . ?
O12 Mg1 Cd1 137.4(2) . 2_656 ?
O3 Mg1 O6 87.4(3) 2_656 . ?
O3 Mg1 O6 87.4(3) . 2_656 ?
O3 Mg1 O6 92.6(3) . . ?
O3 Mg1 O6 92.6(3) 2_656 2_656 ?
O3 Mg1 O12 86.6(3) 2_656 . ?
O3 Mg1 O12 93.4(3) 2_656 2_656 ?
O3 Mg1 O12 93.4(3) . . ?
O3 Mg1 O12 86.6(3) . 2_656 ?
O3 Mg1 O3 180.0 2_656 . ?
O3 Mg1 Cd1 75.67(19) 2_656 . ?
O3 Mg1 Cd1 104.33(19) 2_656 2_656 ?
O3 Mg1 Cd1 75.67(19) . 2_656 ?
O3 Mg1 Cd1 104.33(19) . . ?
Cd1 Mg1 Cd1 180.0 2_656 . ?
Se1 O1 Cd2 123.9(5) . 2_556 ?
Se1 O1 Cd1 124.5(5) . 2_656 ?
Cd1 O1 Cd2 105.1(3) 2_656 2_556 ?
Cd3 O2 Cd3 109.6(3) . 2_566 ?
Cd3 O2 Cd1 102.1(3) 2_566 1_455 ?
Cd3 O2 Cd1 98.0(3) . 1_455 ?
Se1 O2 Cd3 100.4(4) . . ?
Se1 O2 Cd3 130.8(4) . 2_566 ?
Se1 O2 Cd1 111.4(4) . 1_455 ?

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
Cd3 Se1 O3 Mg1 179.4(7) . . . . ?
Cd3 Se1 O1 Cd2 -124.5(4) . . . 2_556 ?
Cd3 Se1 O1 Cd1 87.9(6) . . . 2_656 ?
Cd3 Se1 O2 Cd3 -127.5(7) . . . 2_566 ?
Cd3 Se1 O2 Cd1 103.0(4) . . . 1_455 ?
Cd3 Se4 O10 Mg2 99.7(5) . . . . ?
Cd3 Se4 O11 Cd2 -135.1(6) . . . . ?
Cd3 Se4 O11 Cd1 101.6(4) . . . 1_455 ?
Cd3 Se4 O9 Cd1 -57.9(3) . . . 1_455 ?
Cd2 Se3 O7 Mg2 178.7(7) 1_565 . . . ?
Cd2 Se3 O8 Cd3 81.7(4) 1_565 . . . ?
Cd2 Se3 O8 Cd1 -40.6(3) 1_565 . . 2_666 ?
O4 Se2 O6 Cd1 161.9(4) . . . . ?
O4 Se2 O6 Mg1 -36.2(7) . . . . ?
O4 Se2 O5 Cd3 69.4(6) . . . . ?
O4 Se2 O5 Mg2 -83.3(5) . . . . ?
O10 Se4 O11 Cd3 13.8(4) . . . . ?
O10 Se4 O11 Cd2 -121.4(5) . . . . ?
O10 Se4 O11 Cd1 115.4(3) . . . 1_455 ?
O10 Se4 O9 Cd1 -107.1(3) . . . 1_455 ?
O6 Se2 O4 Cd2 -167.7(4) . . . 2_655 ?
O6 Se2 O4 Cd2 59.5(5) . . . . ?
O6 Se2 O5 Cd3 -35.9(6) . . . . ?
O6 Se2 O5 Mg2 171.4(4) . . . . ?
O12 Se3 O7 Cd2 7.8(3) 2_666 . . 1_565 ?
O12 Se3 O7 Mg2 -173.5(5) 2_666 . . . ?
O12 Se3 O8 Cd3 126.9(4) 2_666 . . . ?
O12 Se3 O8 Cd1 4.6(3) 2_666 . . 2_666 ?
O3 Se1 O1 Cd2 -176.4(5) . . . 2_556 ?
O3 Se1 O1 Cd1 36.0(7) . . . 2_656 ?
O3 Se1 O2 Cd3 -14.2(4) . . . . ?
O3 Se1 O2 Cd3 -141.7(5) . . . 2_566 ?
O3 Se1 O2 Cd1 88.8(4) . . . 1_455 ?
O7 Se3 O8 Cd3 31.3(5) . . . . ?
O7 Se3 O8 Cd1 -91.0(3) . . . 2_666 ?
O11 Se4 O10 Cd3 -13.6(4) . . . . ?
O11 Se4 O10 Mg2 86.2(5) . . . . ?
O11 Se4 O9 Cd1 -9.5(4) . . . 1_455 ?
O8 Se3 O7 Cd2 104.9(3) . . . 1_565 ?
O8 Se3 O7 Mg2 -76.4(5) . . . . ?
O5 Se2 O4 Cd2 86.6(4) . . . 2_655 ?
O5 Se2 O4 Cd2 -46.2(5) . . . . ?
O5 Se2 O6 Cd1 -93.5(4) . . . . ?
O5 Se2 O6 Mg1 68.4(7) . . . . ?
O9 Se4 O10 Cd3 84.3(4) . . . . ?
O9 Se4 O10 Mg2 -176.0(4) . . . . ?
O9 Se4 O11 Cd3 -92.0(4) . . . . ?
O9 Se4 O11 Cd2 132.9(5) . . . . ?
O9 Se4 O11 Cd1 9.7(4) . . . 1_455 ?
O1 Se1 O3 Cd3 113.3(4) . . . . ?
O1 Se1 O3 Mg1 -67.3(6) . . . . ?
O1 Se1 O2 Cd3 -120.1(4) . . . . ?
O1 Se1 O2 Cd3 112.4(6) . . . 2_566 ?
O1 Se1 O2 Cd1 -17.1(5) . . . 1_455 ?
O2 Se1 O3 Cd3 13.7(4) . . . . ?
O2 Se1 O3 Mg1 -166.9(5) . . . . ?
O2 Se1 O1 Cd2 -78.9(6) . . . 2_556 ?
O2 Se1 O1 Cd1 133.5(6) . . . 2_656 ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 1555619'
_audit_update_record             
;
2017-06-15 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_audit_creation_date             2017-06-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Ba4 Cd4 O24 Se8)'
_chemical_formula_sum            'Ba2 Cd2 O12 Se4'
_chemical_formula_weight         1007.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
Se Se -0.0929 2.2259 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   16.5983(18)
_cell_length_b                   5.4518(6)
_cell_length_c                   7.1154(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     643.88(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6630
_cell_measurement_temperature    273
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.653
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker;SADABS;2012
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.196
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6013
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.082
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_min         2.454
_diffrn_ambient_temperature      273.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                635
_reflns_number_total             636
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.201
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         636
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.215
_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)+(0.0460P)²+4.9380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0810
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 Cd1, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Se2, Cd1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cd1, Se2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
2. Uiso/Uaniso restraints and constraints
Cd1 \\sim O3: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Cd1 \\sim Se2: within 2A with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(Cd1) \\sim Ueq, Uanis(Se2)
\\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.003 and sigma for terminal
atoms of 0.006
Uanis(Cd1) \\sim Ueq, Uanis(Se2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(Cd1) \\sim Ueq: with sigma of 0.0006 and sigma for terminal atoms of
0.0012
;
_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
Ba1 Ba 0.28313(3) 0.7500 0.37975(8) 0.0297(2) Uani 1 2 d S T P . .
Cd1 Cd 0.44880(4) 0.2500 0.62216(10) 0.0308(3) Uani 1 2 d S TU P . .
Se1 Se 0.36706(6) 0.7500 0.86934(13) 0.0309(3) Uani 1 2 d S T P . .
Se2 Se 0.42785(6) 0.2500 0.17820(15) 0.0319(3) Uani 1 2 d S TU P . .
O2 O 0.3530(3) 0.5106(9) 0.7193(7) 0.0357(11) Uani 1 1 d . U . . .
O3 O 0.4456(3) 0.0140(10) 0.3317(7) 0.0402(11) Uani 1 1 d . U . . .
O4 O 0.3291(5) 0.2500 0.1654(13) 0.053(2) Uani 1 2 d S TU P . .
O1 O 0.2815(5) 0.7500 0.9932(12) 0.0455(19) Uani 1 2 d S T P . .


_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
Ba1 O2 2.903(5) 2_564 ?
Ba1 O2 2.903(5) 7_665 ?
Ba1 O2 2.981(5) 8_575 ?
Ba1 O2 2.981(5) . ?
Ba1 O3 3.076(5) 8_565 ?
Ba1 O3 3.076(5) 1_565 ?
Ba1 O4 3.215(5) 1_565 ?
Ba1 O4 2.757(9) 2_565 ?
Ba1 O4 3.215(5) . ?
Ba1 O1 2.751(8) 1_554 ?
Ba1 O1 3.039(4) 2_564 ?
Ba1 O1 3.039(4) 2_574 ?
Cd1 O2 2.242(5) 8_565 ?
Cd1 O2 2.242(5) . ?
Cd1 O3 2.291(5) 4_656 ?
Cd1 O3 2.435(5) . ?
Cd1 O3 2.435(5) 8_565 ?
Cd1 O3 2.291(5) 5_656 ?
Se1 Ba1 3.6946(8) 2_575 ?
Se1 Ba1 3.6946(8) 2_565 ?
Se1 O2 1.703(5) 8_575 ?
Se1 O2 1.703(5) . ?
Se1 O1 1.671(7) . ?
Se2 O3 1.713(5) . ?
Se2 O3 1.713(5) 8_565 ?
Se2 O4 1.642(9) . ?
O2 Ba1 2.903(5) 2_565 ?
O3 Ba1 3.076(5) 1_545 ?
O3 Cd1 2.291(5) 5_656 ?
O4 Ba1 2.757(9) 2_564 ?
O4 Ba1 3.215(5) 1_545 ?
O1 Ba1 2.751(8) 1_556 ?
O1 Ba1 3.039(4) 2_565 ?
O1 Ba1 3.039(4) 2_575 ?

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 Ba1 O2 58.60(19) 2_564 7_665 ?
O2 Ba1 O2 146.71(14) 7_665 . ?
O2 Ba1 O2 114.03(9) 2_564 . ?
O2 Ba1 O2 114.03(9) 7_665 8_575 ?
O2 Ba1 O2 146.71(14) 2_564 8_575 ?
O2 Ba1 O2 51.94(18) . 8_575 ?
O2 Ba1 O3 62.88(13) 8_575 1_565 ?
O2 Ba1 O3 87.36(14) . 1_565 ?
O2 Ba1 O3 114.19(14) 7_665 1_565 ?
O2 Ba1 O3 150.18(13) 7_665 8_565 ?
O2 Ba1 O3 150.18(13) 2_564 1_565 ?
O2 Ba1 O3 114.19(14) 2_564 8_565 ?
O2 Ba1 O3 87.36(14) 8_575 8_565 ?
O2 Ba1 O3 62.88(13) . 8_565 ?
O2 Ba1 O4 85.46(17) 8_575 1_565 ?
O2 Ba1 O4 65.36(18) 7_665 1_565 ?
O2 Ba1 O4 131.56(18) 8_575 . ?
O2 Ba1 O4 114.39(18) 7_665 . ?
O2 Ba1 O4 131.56(18) . 1_565 ?
O2 Ba1 O4 114.39(18) 2_564 1_565 ?
O2 Ba1 O4 65.37(18) 2_564 . ?
O2 Ba1 O4 85.46(17) . . ?
O2 Ba1 O1 105.58(16) 7_665 2_564 ?
O2 Ba1 O1 108.36(17) . 2_574 ?
O2 Ba1 O1 105.58(16) 2_564 2_574 ?
O2 Ba1 O1 52.45(16) 7_665 2_574 ?
O2 Ba1 O1 108.36(17) 8_575 2_564 ?
O2 Ba1 O1 52.45(16) 2_564 2_564 ?
O2 Ba1 O1 61.92(16) 8_575 2_574 ?
O2 Ba1 O1 61.92(16) . 2_564 ?
O3 Ba1 O3 55.8(2) 1_565 8_565 ?
O3 Ba1 O4 48.90(18) 1_565 1_565 ?
O3 Ba1 O4 97.81(18) 8_565 1_565 ?
O3 Ba1 O4 48.90(18) 8_565 . ?
O3 Ba1 O4 97.81(18) 1_565 . ?
O4 Ba1 O2 70.44(19) 2_565 . ?
O4 Ba1 O2 70.44(19) 2_565 8_575 ?
O4 Ba1 O2 76.36(19) 2_565 2_564 ?
O4 Ba1 O2 76.36(19) 2_565 7_665 ?
O4 Ba1 O3 132.40(18) 2_565 8_565 ?
O4 Ba1 O3 132.40(18) 2_565 1_565 ?
O4 Ba1 O4 120.66(11) 2_565 . ?
O4 Ba1 O4 120.66(11) 2_565 1_565 ?
O4 Ba1 O4 115.9(3) 1_565 . ?
O4 Ba1 O1 64.25(15) 2_565 2_564 ?
O4 Ba1 O1 64.25(15) 2_565 2_574 ?
O1 Ba1 O2 144.51(14) 1_554 8_575 ?
O1 Ba1 O2 66.37(16) 1_554 7_665 ?
O1 Ba1 O2 66.37(16) 1_554 2_564 ?
O1 Ba1 O2 144.51(14) 1_554 . ?
O1 Ba1 O3 139.37(17) 2_564 1_565 ?
O1 Ba1 O3 84.10(17) 1_554 1_565 ?
O1 Ba1 O3 85.39(17) 2_574 1_565 ?
O1 Ba1 O3 139.37(17) 2_574 8_565 ?
O1 Ba1 O3 85.39(17) 2_564 8_565 ?
O1 Ba1 O3 84.10(17) 1_554 8_565 ?
O1 Ba1 O4 61.84(15) 1_554 . ?
O1 Ba1 O4 56.6(2) 2_574 1_565 ?
O1 Ba1 O4 136.9(2) 1_554 2_565 ?
O1 Ba1 O4 166.0(2) 2_574 . ?
O1 Ba1 O4 56.6(2) 2_564 . ?
O1 Ba1 O4 61.84(15) 1_554 1_565 ?
O1 Ba1 O4 166.0(2) 2_564 1_565 ?
O1 Ba1 O1 105.20(16) 1_554 2_564 ?
O1 Ba1 O1 127.5(3) 2_564 2_574 ?
O1 Ba1 O1 105.20(16) 1_554 2_574 ?
O2 Cd1 O2 78.7(2) 8_565 . ?
O2 Cd1 O3 95.75(18) . 4_656 ?
O2 Cd1 O3 84.92(18) 8_565 . ?
O2 Cd1 O3 153.70(18) 8_565 4_656 ?
O2 Cd1 O3 125.53(17) 8_565 8_565 ?
O2 Cd1 O3 95.75(18) 8_565 5_656 ?
O2 Cd1 O3 125.53(17) . . ?
O2 Cd1 O3 153.70(18) . 5_656 ?
O2 Cd1 O3 84.92(18) . 8_565 ?
O3 Cd1 O3 77.8(3) 4_656 5_656 ?
O3 Cd1 O3 78.83(19) 5_656 . ?
O3 Cd1 O3 118.04(10) 5_656 8_565 ?
O3 Cd1 O3 118.04(10) 4_656 . ?
O3 Cd1 O3 78.8(2) 4_656 8_565 ?
O3 Cd1 O3 63.8(3) . 8_565 ?
Ba1 Se1 Ba1 76.591(18) 2_565 . ?
Ba1 Se1 Ba1 76.591(18) 2_575 . ?
Ba1 Se1 Ba1 95.09(3) 2_565 2_575 ?
O2 Se1 Ba1 49.79(16) . 2_565 ?
O2 Se1 Ba1 49.79(16) 8_575 2_575 ?
O2 Se1 Ba1 50.70(16) . . ?
O2 Se1 Ba1 50.70(17) 8_575 . ?
O2 Se1 Ba1 119.05(16) 8_575 2_565 ?
O2 Se1 Ba1 119.05(16) . 2_575 ?
O2 Se1 O2 100.1(3) 8_575 . ?
O1 Se1 Ba1 54.28(13) . 2_575 ?
O1 Se1 Ba1 54.28(13) . 2_565 ?
O1 Se1 Ba1 100.0(3) . . ?
O1 Se1 O2 102.4(2) . . ?
O1 Se1 O2 102.4(2) . 8_575 ?
O3 Se2 O3 97.4(4) 8_565 . ?
O4 Se2 O3 102.0(3) . . ?
O4 Se2 O3 102.0(3) . 8_565 ?
Ba1 O2 Ba1 103.32(14) 2_565 . ?
Cd1 O2 Ba1 107.68(18) . . ?
Cd1 O2 Ba1 111.30(18) . 2_565 ?
Se1 O2 Ba1 103.1(2) . . ?
Se1 O2 Ba1 103.6(2) . 2_565 ?
Se1 O2 Cd1 125.6(2) . . ?
Cd1 O3 Ba1 111.1(2) 5_656 1_545 ?
Cd1 O3 Ba1 99.89(17) . 1_545 ?
Cd1 O3 Cd1 101.17(19) 5_656 . ?
Se2 O3 Ba1 105.7(2) . 1_545 ?
Se2 O3 Cd1 134.0(3) . 5_656 ?
Se2 O3 Cd1 98.5(2) . . ?
Ba1 O4 Ba1 100.92(19) 2_564 . ?
Ba1 O4 Ba1 115.9(3) . 1_545 ?
Ba1 O4 Ba1 100.92(19) 2_564 1_545 ?
Se2 O4 Ba1 102.2(2) . 1_545 ?
Se2 O4 Ba1 135.7(5) . 2_564 ?
Se2 O4 Ba1 102.2(2) . . ?
Ba1 O1 Ba1 105.60(15) 1_556 2_575 ?
Ba1 O1 Ba1 127.5(3) 2_565 2_575 ?
Ba1 O1 Ba1 105.60(16) 1_556 2_565 ?
Se1 O1 Ba1 99.21(19) . 2_575 ?
Se1 O1 Ba1 99.21(19) . 2_565 ?
Se1 O1 Ba1 121.3(4) . 1_556 ?

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
Ba1 Se1 O2 Ba1 -70.31(19) 2_575 . . 2_565 ?
Ba1 Se1 O2 Ba1 37.1(2) 2_575 . . . ?
Ba1 Se1 O2 Ba1 107.4(2) 2_565 . . . ?
Ba1 Se1 O2 Ba1 -107.4(2) . . . 2_565 ?
Ba1 Se1 O2 Cd1 160.43(19) 2_575 . . . ?
Ba1 Se1 O2 Cd1 -129.3(4) 2_565 . . . ?
Ba1 Se1 O2 Cd1 123.3(4) . . . . ?
Ba1 Se1 O1 Ba1 180.000(0) . . . 1_556 ?
Ba1 Se1 O1 Ba1 114.66(19) 2_565 . . 1_556 ?
Ba1 Se1 O1 Ba1 -130.7(4) 2_565 . . 2_575 ?
Ba1 Se1 O1 Ba1 -114.66(19) 2_575 . . 1_556 ?
Ba1 Se1 O1 Ba1 -65.34(19) . . . 2_575 ?
Ba1 Se1 O1 Ba1 65.34(19) . . . 2_565 ?
Ba1 Se1 O1 Ba1 130.7(4) 2_575 . . 2_565 ?
O2 Se1 O2 Ba1 -119.68(18) 8_575 . . 2_565 ?
O2 Se1 O2 Ba1 -12.3(3) 8_575 . . . ?
O2 Se1 O2 Cd1 111.1(3) 8_575 . . . ?
O2 Se1 O1 Ba1 13.6(3) . . . 2_565 ?
O2 Se1 O1 Ba1 -117.0(2) . . . 2_575 ?
O2 Se1 O1 Ba1 117.0(2) 8_575 . . 2_565 ?
O2 Se1 O1 Ba1 -128.29(18) 8_575 . . 1_556 ?
O2 Se1 O1 Ba1 -13.6(3) 8_575 . . 2_575 ?
O2 Se1 O1 Ba1 128.29(18) . . . 1_556 ?
O3 Se2 O3 Ba1 114.6(2) 8_565 . . 1_545 ?
O3 Se2 O3 Cd1 -102.9(4) 8_565 . . 5_656 ?
O3 Se2 O3 Cd1 11.7(3) 8_565 . . . ?
O3 Se2 O4 Ba1 -110.3(2) 8_565 . . 1_545 ?
O3 Se2 O4 Ba1 -129.85(19) . . . 2_564 ?
O3 Se2 O4 Ba1 10.0(3) 8_565 . . . ?
O3 Se2 O4 Ba1 129.85(19) 8_565 . . 2_564 ?
O3 Se2 O4 Ba1 -10.0(3) . . . 1_545 ?
O3 Se2 O4 Ba1 110.3(2) . . . . ?
O4 Se2 O3 Ba1 10.6(3) . . . 1_545 ?
O4 Se2 O3 Cd1 -92.2(3) . . . . ?
O4 Se2 O3 Cd1 153.1(4) . . . 5_656 ?
O1 Se1 O2 Ba1 -14.5(3) . . . 2_565 ?
O1 Se1 O2 Ba1 92.9(3) . . . . ?
O1 Se1 O2 Cd1 -143.8(3) . . . . ?

_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 1555621'
_audit_update_record             
;
2017-06-15 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_audit_creation_date             2017-06-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ca2.87 Cd9.13 O36 Se12'
_chemical_formula_sum            'Ca2.87 Cd9.13 O36 Se12'
_chemical_formula_weight         2664.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.2262 0.3064 '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'
Se Se -0.0929 2.2259 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4611(5)
_cell_length_b                   12.1273(7)
_cell_length_c                   9.4968(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.2510(10)
_cell_angle_gamma                90
_cell_volume                     925.45(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.299
_cell_measurement_theta_min      2.534
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.449
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0898 before and 0.0409 after correction. The Ratio of minimum to maximum transmission is 0.6413. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.781
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12642
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         3.041
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2262
_reflns_number_total             2281
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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         0.501
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0083(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0172
_refine_ls_restrained_S_all      1.092
_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)+6.2127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0401
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Cd1', Ca1}
2. Uiso/Uaniso restraints and constraints
Uanis(Cd1') = Uanis(Ca1)
3. Others
 Sof(Ca1)=1-FVAR(1)
 Sof(Cd1')=FVAR(1)
;
_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 0.41987(3) 0.46019(2) 0.15620(3) 0.01085(7) Uani 1 1 d . . . . .
Cd2 Cd 0.04762(3) 0.01088(2) 0.30234(3) 0.01263(7) Uani 1 1 d . . . . .
Se2 Se 0.41435(4) 0.18435(3) 0.37780(4) 0.00970(8) Uani 1 1 d . . . . .
Se1 Se 0.06232(4) 0.29781(3) 0.06197(4) 0.01055(8) Uani 1 1 d . . . . .
Se3 Se 0.75120(4) 0.47146(3) 0.45609(4) 0.01020(8) Uani 1 1 d . . . . .
Cd1' Cd 0.74965(5) 0.24721(4) 0.23306(5) 0.01232(17) Uani 0.284(2) 1 d . . P A
3
O6 O 0.4917(3) 0.3007(2) 0.0634(3) 0.0149(5) Uani 1 1 d . . . . .
O7 O 0.8793(3) 0.3334(2) 0.0829(3) 0.0181(5) Uani 1 1 d . . . . .
O5 O 0.5821(4) 0.3938(2) 0.3705(3) 0.0245(7) Uani 1 1 d . . . . .
O8 O 0.5780(3) 0.1417(2) 0.3252(3) 0.0146(5) Uani 1 1 d . . . . .
O4 O 0.1586(3) 0.4204(2) 0.1253(3) 0.0202(6) Uani 1 1 d . . . . .
O9 O 0.3305(3) 0.0552(2) 0.3774(3) 0.0134(5) Uani 1 1 d . . . . .
O1 O 0.8141(3) 0.4166(2) 0.6278(3) 0.0180(5) Uani 1 1 d . . . . .
O3 O 0.0235(3) 0.3138(2) -0.1220(3) 0.0154(5) Uani 1 1 d . . . . .
O2 O 0.8867(4) 0.4134(2) 0.3779(3) 0.0213(6) Uani 1 1 d . . . . .
Ca1 Ca 0.74965(5) 0.24721(4) 0.23306(5) 0.01232(17) Uani 0.716(2) 1 d . . P A 4


_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 Se2 3.1217(4) 2_655 ?
Cd1 O6 2.286(3) . ?
Cd1 O5 2.219(3) . ?
Cd1 O8 2.208(3) 2_655 ?
Cd1 O4 2.191(3) . ?
Cd1 O9 2.522(3) 4_565 ?
Cd1 O9 2.513(2) 2_655 ?
Cd1 Ca1 3.7033(5) . ?
Cd2 Se1 3.1550(5) 2_545 ?
Cd2 O7 2.405(3) 2_645 ?
Cd2 O4 2.339(3) 2_545 ?
Cd2 O9 2.336(2) . ?
Cd2 O1 2.318(3) 4_465 ?
Cd2 O3 2.274(3) 4_566 ?
Cd2 O2 2.287(3) 2_645 ?
Cd2 Ca1 3.7368(5) 1_455 ?
Cd2 Ca1 3.6935(5) 2_645 ?
Se2 Cd1 3.1218(4) 2_645 ?
Se2 O6 1.687(3) 4_566 ?
Se2 O8 1.693(2) . ?
Se2 O9 1.719(3) . ?
Se2 Ca1 3.6002(6) . ?
Se1 Cd2 3.1550(5) 2 ?
Se1 O7 1.678(3) 1_455 ?
Se1 O4 1.712(3) . ?
Se1 O3 1.685(3) . ?
Se1 Ca1 3.5649(6) 1_455 ?
Se1 Ca1 3.4464(6) 4_465 ?
Se3 O5 1.693(3) . ?
Se3 O1 1.685(3) . ?
Se3 O2 1.701(3) . ?
Se3 Ca1 3.4445(6) . ?
Cd1' O6 2.362(3) . ?
Cd1' O7 2.304(3) . ?
Cd1' O8 2.304(2) . ?
Cd1' O1 2.363(3) 4_565 ?
Cd1' O3 2.411(3) 4_666 ?
Cd1' O2 2.510(3) . ?
O6 Se2 1.687(3) 4_565 ?
O6 Ca1 2.362(3) . ?
O7 Cd2 2.405(3) 2_655 ?
O7 Se1 1.678(3) 1_655 ?
O7 Ca1 2.304(3) . ?
O5 Ca1 2.834(4) . ?
O8 Cd1 2.208(3) 2_645 ?
O8 Ca1 2.304(2) . ?
O4 Cd2 2.339(3) 2 ?
O9 Cd1 2.513(2) 2_645 ?
O9 Cd1 2.522(3) 4_566 ?
O1 Cd2 2.318(3) 4_666 ?
O1 Cd1' 2.363(3) 4_566 ?
O1 Ca1 2.363(3) 4_566 ?
O3 Cd2 2.274(3) 4_565 ?
O3 Cd1' 2.411(3) 4_465 ?
O3 Ca1 2.411(3) 4_465 ?
O2 Cd2 2.287(3) 2_655 ?
O2 Ca1 2.510(3) . ?
Ca1 Cd2 3.6934(5) 2_655 ?
Ca1 Se1 3.5648(6) 1_655 ?
Ca1 Se1 3.4464(6) 4_666 ?
Ca1 O1 2.363(3) 4_565 ?
Ca1 O3 2.411(3) 4_666 ?

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
Se2 Cd1 Ca1 107.008(12) 2_655 . ?
O6 Cd1 Se2 120.98(7) . 2_655 ?
O6 Cd1 O9 90.19(9) . 2_655 ?
O6 Cd1 O9 63.97(9) . 4_565 ?
O6 Cd1 Ca1 37.88(6) . . ?
O5 Cd1 Se2 103.99(7) . 2_655 ?
O5 Cd1 O6 83.33(11) . . ?
O5 Cd1 O9 88.83(9) . 2_655 ?
O5 Cd1 O9 146.29(11) . 4_565 ?
O5 Cd1 Ca1 49.82(9) . . ?
O8 Cd1 Se2 31.51(6) 2_655 2_655 ?
O8 Cd1 O6 151.42(9) 2_655 . ?
O8 Cd1 O5 107.51(11) 2_655 . ?
O8 Cd1 O9 64.33(9) 2_655 2_655 ?
O8 Cd1 O9 98.64(9) 2_655 4_565 ?
O8 Cd1 Ca1 133.85(7) 2_655 . ?
O4 Cd1 Se2 130.16(8) . 2_655 ?
O4 Cd1 O6 98.12(10) . . ?
O4 Cd1 O5 110.58(11) . . ?
O4 Cd1 O8 102.28(10) . 2_655 ?
O4 Cd1 O9 159.56(10) . 2_655 ?
O4 Cd1 O9 83.38(10) . 4_565 ?
O4 Cd1 Ca1 122.64(8) . . ?
O9 Cd1 Se2 33.35(6) 2_655 2_655 ?
O9 Cd1 Se2 87.28(6) 4_565 2_655 ?
O9 Cd1 O9 83.58(9) 2_655 4_565 ?
O9 Cd1 Ca1 74.54(6) 2_655 . ?
O9 Cd1 Ca1 96.60(6) 4_565 . ?
Se1 Cd2 Ca1 62.149(11) 2_545 2_645 ?
Se1 Cd2 Ca1 115.538(12) 2_545 1_455 ?
O7 Cd2 Se1 31.62(6) 2_645 2_545 ?
O7 Cd2 Ca1 37.38(6) 2_645 2_645 ?
O7 Cd2 Ca1 146.09(6) 2_645 1_455 ?
O4 Cd2 Se1 32.16(7) 2_545 2_545 ?
O4 Cd2 O7 63.67(9) 2_545 2_645 ?
O4 Cd2 Ca1 83.52(7) 2_545 1_455 ?
O4 Cd2 Ca1 91.79(7) 2_545 2_645 ?
O9 Cd2 Se1 117.95(6) . 2_545 ?
O9 Cd2 O7 88.53(9) . 2_645 ?
O9 Cd2 O4 143.65(9) . 2_545 ?
O9 Cd2 Ca1 76.48(6) . 2_645 ?
O9 Cd2 Ca1 116.59(6) . 1_455 ?
O1 Cd2 Se1 107.98(8) 4_465 2_545 ?
O1 Cd2 O7 134.78(10) 4_465 2_645 ?
O1 Cd2 O4 80.86(10) 4_465 2_545 ?
O1 Cd2 O9 133.88(10) 4_465 . ?
O1 Cd2 Ca1 125.42(7) 4_465 2_645 ?
O1 Cd2 Ca1 37.46(7) 4_465 1_455 ?
O3 Cd2 Se1 124.74(7) 4_566 2_545 ?
O3 Cd2 O7 136.87(9) 4_566 2_645 ?
O3 Cd2 O4 101.34(10) 4_566 2_545 ?
O3 Cd2 O9 82.72(9) 4_566 . ?
O3 Cd2 O1 74.35(9) 4_566 4_465 ?
O3 Cd2 O2 141.85(10) 4_566 2_645 ?
O3 Cd2 Ca1 158.21(7) 4_566 2_645 ?
O3 Cd2 Ca1 38.38(7) 4_566 1_455 ?
O2 Cd2 Se1 93.11(7) 2_645 2_545 ?
O2 Cd2 O7 77.78(10) 2_645 2_645 ?
O2 Cd2 O4 110.86(10) 2_645 2_545 ?
O2 Cd2 O9 83.19(10) 2_645 . ?
O2 Cd2 O1 90.76(10) 2_645 4_465 ?
O2 Cd2 Ca1 41.92(8) 2_645 2_645 ?
O2 Cd2 Ca1 124.97(8) 2_645 1_455 ?
Ca1 Cd2 Ca1 162.733(9) 2_645 1_455 ?
Cd1 Se2 Ca1 73.237(11) 2_645 . ?
O6 Se2 Cd1 99.31(9) 4_566 2_645 ?
O6 Se2 O8 104.81(13) 4_566 . ?
O6 Se2 O9 97.19(12) 4_566 . ?
O6 Se2 Ca1 106.37(9) 4_566 . ?
O8 Se2 Cd1 42.97(9) . 2_645 ?
O8 Se2 O9 95.53(12) . . ?
O8 Se2 Ca1 30.34(9) . . ?
O9 Se2 Cd1 53.48(8) . 2_645 ?
O9 Se2 Ca1 124.49(8) . . ?
Cd2 Se1 Ca1 66.358(11) 2 1_455 ?
Cd2 Se1 Ca1 105.015(13) 2 4_465 ?
O7 Se1 Cd2 48.71(10) 1_455 2 ?
O7 Se1 O4 95.19(13) 1_455 . ?
O7 Se1 O3 101.87(13) 1_455 . ?
O7 Se1 Ca1 31.37(9) 1_455 1_455 ?
O7 Se1 Ca1 70.92(10) 1_455 4_465 ?
O4 Se1 Cd2 46.66(9) . 2 ?
O4 Se1 Ca1 109.20(9) . 1_455 ?
O4 Se1 Ca1 126.99(10) . 4_465 ?
O3 Se1 Cd2 110.03(9) . 2 ?
O3 Se1 O4 100.42(14) . . ?
O3 Se1 Ca1 124.12(9) . 1_455 ?
O3 Se1 Ca1 39.95(9) . 4_465 ?
Ca1 Se1 Ca1 85.251(13) 4_465 1_455 ?
O5 Se3 O2 98.29(16) . . ?
O5 Se3 Ca1 54.96(12) . . ?
O1 Se3 O5 102.01(13) . . ?
O1 Se3 O2 101.95(14) . . ?
O1 Se3 Ca1 102.84(10) . . ?
O2 Se3 Ca1 43.81(11) . . ?
O6 Cd1' O1 103.21(9) . 4_565 ?
O6 Cd1' O3 172.43(9) . 4_666 ?
O6 Cd1' O2 108.84(9) . . ?
O7 Cd1' O6 88.31(9) . . ?
O7 Cd1' O1 84.34(10) . 4_565 ?
O7 Cd1' O3 86.19(9) . 4_666 ?
O7 Cd1' O2 75.36(10) . . ?
O8 Cd1' O6 81.59(9) . . ?
O8 Cd1' O7 164.98(10) . . ?
O8 Cd1' O1 87.16(10) . 4_565 ?
O8 Cd1' O3 102.73(9) . 4_666 ?
O8 Cd1' O2 118.42(9) . . ?
O1 Cd1' O3 71.07(9) 4_565 4_666 ?
O1 Cd1' O2 141.13(9) 4_565 . ?
O3 Cd1' O2 74.77(9) 4_666 . ?
Cd1 O6 Cd1' 105.66(10) . . ?
Cd1 O6 Ca1 105.66(10) . . ?
Se2 O6 Cd1 104.41(12) 4_565 . ?
Se2 O6 Cd1' 135.71(14) 4_565 . ?
Se2 O6 Ca1 135.71(14) 4_565 . ?
Se1 O7 Cd2 99.67(12) 1_655 2_655 ?
Se1 O7 Cd1' 126.35(14) 1_655 . ?
Se1 O7 Ca1 126.35(14) 1_655 . ?
Cd1' O7 Cd2 103.30(11) . 2_655 ?
Ca1 O7 Cd2 103.30(11) . 2_655 ?
Cd1 O5 Ca1 93.44(11) . . ?
Se3 O5 Cd1 115.18(14) . . ?
Se3 O5 Ca1 95.77(14) . . ?
Cd1 O8 Cd1' 126.42(11) 2_645 . ?
Cd1 O8 Ca1 126.42(11) 2_645 . ?
Se2 O8 Cd1 105.52(12) . 2_645 ?
Se2 O8 Cd1' 127.86(14) . . ?
Se2 O8 Ca1 127.86(14) . . ?
Cd1 O4 Cd2 132.20(12) . 2 ?
Se1 O4 Cd1 125.97(14) . . ?
Se1 O4 Cd2 101.19(12) . 2 ?
Cd1 O9 Cd1 96.42(9) 2_645 4_566 ?
Cd2 O9 Cd1 104.18(9) . 4_566 ?
Cd2 O9 Cd1 132.65(11) . 2_645 ?
Se2 O9 Cd1 94.43(11) . 4_566 ?
Se2 O9 Cd1 93.16(10) . 2_645 ?
Se2 O9 Cd2 126.38(13) . . ?
Cd2 O1 Cd1' 105.92(10) 4_666 4_566 ?
Cd2 O1 Ca1 105.92(10) 4_666 4_566 ?
Se3 O1 Cd2 118.83(14) . 4_666 ?
Se3 O1 Cd1' 134.14(14) . 4_566 ?
Se3 O1 Ca1 134.14(14) . 4_566 ?
Cd2 O3 Cd1' 105.79(10) 4_565 4_465 ?
Cd2 O3 Ca1 105.79(10) 4_565 4_465 ?
Se1 O3 Cd2 115.31(13) . 4_565 ?
Se1 O3 Cd1' 113.39(13) . 4_465 ?
Se1 O3 Ca1 113.39(13) . 4_465 ?
Cd2 O2 Cd1' 100.59(11) 2_655 . ?
Cd2 O2 Ca1 100.59(11) 2_655 . ?
Se3 O2 Cd2 117.90(14) . 2_655 ?
Se3 O2 Cd1' 108.20(14) . . ?
Se3 O2 Ca1 108.20(14) . . ?
Se2 Ca1 Cd2 131.456(15) . 2_655 ?
Se1 Ca1 Cd2 51.493(9) 1_655 2_655 ?
Se1 Ca1 Cd2 88.457(13) 4_666 2_655 ?
Se1 Ca1 Se2 175.197(17) 1_655 . ?
Se1 Ca1 Se2 95.360(14) 4_666 . ?
Se1 Ca1 Se1 88.382(13) 4_666 1_655 ?
Se3 Ca1 Cd2 57.317(10) . 2_655 ?
Se3 Ca1 Se2 77.532(12) . . ?
Se3 Ca1 Se1 106.495(14) . 1_655 ?
Se3 Ca1 Se1 73.365(13) . 4_666 ?
O6 Ca1 Cd2 93.23(7) . 2_655 ?
O6 Ca1 Se2 69.41(6) . . ?
O6 Ca1 Se1 107.51(6) . 1_655 ?
O6 Ca1 Se1 160.90(6) . 4_666 ?
O6 Ca1 Se3 91.58(7) . . ?
O6 Ca1 O5 69.72(8) . . ?
O6 Ca1 O1 103.21(9) . 4_565 ?
O6 Ca1 O3 172.43(9) . 4_666 ?
O6 Ca1 O2 108.84(9) . . ?
O7 Ca1 Cd2 39.32(7) . 2_655 ?
O7 Ca1 Se2 156.52(7) . . ?
O7 Ca1 Se1 22.28(7) . 1_655 ?
O7 Ca1 Se1 104.69(7) . 4_666 ?
O7 Ca1 Se3 96.42(8) . . ?
O7 Ca1 O6 88.31(9) . . ?
O7 Ca1 O5 113.86(9) . . ?
O7 Ca1 O1 84.34(10) . 4_565 ?
O7 Ca1 O3 86.19(9) . 4_666 ?
O7 Ca1 O2 75.36(10) . . ?
O5 Ca1 Cd2 79.19(6) . 2_655 ?
O5 Ca1 Se2 52.37(6) . . ?
O5 Ca1 Se1 130.66(6) . 1_655 ?
O5 Ca1 Se1 91.98(5) . 4_666 ?
O5 Ca1 Se3 29.27(5) . . ?
O8 Ca1 Cd2 151.80(7) . 2_655 ?
O8 Ca1 Se2 21.80(6) . . ?
O8 Ca1 Se1 156.18(7) . 1_655 ?
O8 Ca1 Se1 87.95(7) . 4_666 ?
O8 Ca1 Se3 94.95(7) . . ?
O8 Ca1 O6 81.59(9) . . ?
O8 Ca1 O7 164.98(10) . . ?
O8 Ca1 O5 73.00(9) . . ?
O8 Ca1 O1 87.16(10) . 4_565 ?
O8 Ca1 O3 102.73(9) . 4_666 ?
O8 Ca1 O2 118.42(9) . . ?
O1 Ca1 Cd2 120.92(7) 4_565 2_655 ?
O1 Ca1 Se2 107.31(7) 4_565 . ?
O1 Ca1 Se1 69.46(7) 4_565 1_655 ?
O1 Ca1 Se1 92.12(6) 4_565 4_666 ?
O1 Ca1 Se3 165.21(6) 4_565 . ?
O1 Ca1 O5 159.58(9) 4_565 . ?
O1 Ca1 O3 71.07(9) 4_565 4_666 ?
O1 Ca1 O2 141.13(9) 4_565 . ?
O3 Ca1 Cd2 85.81(7) 4_666 2_655 ?
O3 Ca1 Se2 116.65(6) 4_666 . ?
O3 Ca1 Se1 66.12(6) 4_666 1_655 ?
O3 Ca1 Se1 26.67(6) 4_666 4_666 ?
O3 Ca1 Se3 94.21(6) 4_666 . ?
O3 Ca1 O5 117.35(8) 4_666 . ?
O3 Ca1 O2 74.77(9) 4_666 . ?
O2 Ca1 Cd2 37.49(6) . 2_655 ?
O2 Ca1 Se2 104.18(6) . . ?
O2 Ca1 Se1 62.54(6) . 4_666 ?
O2 Ca1 Se1 80.22(6) . 1_655 ?
O2 Ca1 Se3 27.98(6) . . ?
O2 Ca1 O5 57.03(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
