# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_cf-0722_sq
_database_code_depnum_ccdc_archive 'CCDC 2364353'
loop_
_audit_author_name
_audit_author_address
'shan jin'
;An Hui University
China
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-07-24 downloaded from the CCDC.
;
_audit_creation_date             2024-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C300 H264 Cu58 P12 Se40)'
_chemical_formula_sum            'C300.01 H264.01 Cu58 P12 Se40'
_chemical_formula_weight         11084.90
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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      cubic
_space_group_IT_number           219
_space_group_name_H-M_alt        'F -4 3 c'
_space_group_name_Hall           'F -4c 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+1/2, x+1, z+1'
'-y+1/2, -x+1, z+1'
'y+1/2, -x+1, -z+1'
'-y+1/2, x+1, -z+1'
'x+1/2, z+1, y+1'
'-x+1/2, z+1, -y+1'
'-x+1/2, -z+1, y+1'
'x+1/2, -z+1, -y+1'
'z+1/2, y+1, x+1'
'z+1/2, -y+1, -x+1'
'-z+1/2, y+1, -x+1'
'-z+1/2, -y+1, x+1'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1, x+1/2, z+1'
'-y+1, -x+1/2, z+1'
'y+1, -x+1/2, -z+1'
'-y+1, x+1/2, -z+1'
'x+1, z+1/2, y+1'
'-x+1, z+1/2, -y+1'
'-x+1, -z+1/2, y+1'
'x+1, -z+1/2, -y+1'
'z+1, y+1/2, x+1'
'z+1, -y+1/2, -x+1'
'-z+1, y+1/2, -x+1'
'-z+1, -y+1/2, x+1'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1, x+1, z+1/2'
'-y+1, -x+1, z+1/2'
'y+1, -x+1, -z+1/2'
'-y+1, x+1, -z+1/2'
'x+1, z+1, y+1/2'
'-x+1, z+1, -y+1/2'
'-x+1, -z+1, y+1/2'
'x+1, -z+1, -y+1/2'
'z+1, y+1, x+1/2'
'z+1, -y+1, -x+1/2'
'-z+1, y+1, -x+1/2'
'-z+1, -y+1, x+1/2'

_cell_length_a                   46.782(3)
_cell_length_b                   46.782(3)
_cell_length_c                   46.782(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     102383(18)
_cell_formula_units_Z            7.99968
_cell_measurement_reflns_used    84787
_cell_measurement_temperature    120
_cell_measurement_theta_max      70.090
_cell_measurement_theta_min      3.272
_shelx_estimated_absorpt_T_max   0.631
_shelx_estimated_absorpt_T_min   0.570
_exptl_absorpt_coefficient_mu    6.337
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             42288
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.631
_exptl_transmission_factor_min   0.570
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            215151
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.010
_diffrn_reflns_theta_min         3.273
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  stoe
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_full    0.940
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                6577
_reflns_number_total             7639
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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    ?
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 2832 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         7639
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.087
_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)+(0.0647P)²+22.7828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C00F) \\sim Ueq, Uanis(C00D) \\sim Ueq, Uanis(C00J) \\sim Ueq,
Uanis(C00Q) \\sim Ueq, Uanis(C00M) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C00G)
\\sim Ueq, Uanis(C00H) \\sim Ueq, Uanis(C00R) \\sim Ueq, Uanis(C00X) \\sim Ueq,
Uanis(C00Z) \\sim Ueq, Uanis(C00K) \\sim Ueq, Uanis(C00E) \\sim Ueq,
Uanis(C00N) \\sim Ueq, Uanis(C00W) \\sim Ueq, Uanis(C00Y) \\sim Ueq,
Uanis(C00T) \\sim Ueq, Uanis(C00S) \\sim Ueq, Uanis(C00I) \\sim Ueq,
Uanis(C00U) \\sim Ueq, Uanis(C00C) \\sim Ueq, Uanis(C00L) \\sim Ueq,
Uanis(C00O) \\sim Ueq, Uanis(C00V) \\sim Ueq, Uanis(C010) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B)
3.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00J(H00J), C00Q(H00Q), C00M(H00M), C3(H3), C00R(H00R),
 C00X(H00X), C00Z(H00Z), C00K(H00K), C00E(H00E), C00W(H00W), C00Y(H00Y),
 C00T(H00T), C00S(H00S), C00I(H00I), C00U(H00U), C00L(H00L), C00O(H00O),
 C00V(H00V), C010(H010)
3.c Fitted hexagon refined as free rotating group:
 C00F(C00D,C00J,C00Q,C00M,C3), C00H(C00R,C00X,C00Z,C00K,C00E), C00N(C00W,C00Y,
 C00T,C00S,C00I), C00U(C00C,C00L,C00O,C00V,C010)
;
_atom_sites_solution_hydrogens   geom
_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
Se01 Se 0.28131(2) 0.21869(2) 0.28131(2) 0.0486(3) Uani 1 3 d S T P . .
Se02 Se 0.34660(2) 0.26751(2) 0.28898(2) 0.05026(19) Uani 1 1 d . . . . .
Se03 Se 0.35452(2) 0.29065(2) 0.36460(2) 0.0546(2) Uani 1 1 d . . . . .
Se04 Se 0.31267(2) 0.21899(2) 0.35829(2) 0.0538(2) Uani 1 1 d . . . . .
Cu05 Cu 0.27089(2) 0.22911(2) 0.22911(2) 0.0522(4) Uani 1 3 d S T P . .
Cu06 Cu 0.30510(2) 0.27292(3) 0.31721(2) 0.0536(3) Uani 1 1 d . . . . .
Cu07 Cu 0.35537(2) 0.31269(2) 0.31884(2) 0.0553(3) Uani 1 1 d . . . . .
Cu08 Cu 0.30844(3) 0.26790(3) 0.37834(3) 0.0568(3) Uani 1 1 d . . . . .
Cu09 Cu 0.33215(3) 0.22007(3) 0.31108(3) 0.0589(3) Uani 1 1 d . . . . .
Cu0A Cu 0.31700(4) 0.250000 0.250000 0.0625(4) Uani 1 2 d S T P . .
P00B P 0.28755(5) 0.27925(5) 0.42004(5) 0.0602(5) Uani 1 1 d . . . . .
C00F C 0.36435(13) 0.21161(11) 0.39068(14) 0.071(2) Uani 1 1 d . U . . .
H00F H 0.368243 0.230736 0.385070 0.085 Uiso 1 1 calc R . . . .
C00D C 0.33949(11) 0.19820(12) 0.38149(13) 0.062(2) Uani 1 1 d G U . . .
C00J C 0.33380(13) 0.17021(13) 0.38970(16) 0.080(3) Uani 1 1 d G U . . .
H00J H 0.316802 0.161044 0.383416 0.096 Uiso 1 1 calc R . . . .
C00Q C 0.35298(17) 0.15564(12) 0.40710(18) 0.104(4) Uani 1 1 d G U . . .
H00Q H 0.349088 0.136518 0.412708 0.124 Uiso 1 1 calc R . . . .
C00M C 0.37784(15) 0.16906(15) 0.41629(17) 0.095(3) Uani 1 1 d G U . . .
H00M H 0.390952 0.159100 0.428181 0.113 Uiso 1 1 calc R . . . .
C3 C 0.38353(12) 0.19704(15) 0.40808(16) 0.082(3) Uani 1 1 d G U . . .
H3 H 0.400529 0.206210 0.414363 0.098 Uiso 1 1 calc R . . . .
C00G C 0.2503(2) 0.2661(2) 0.4233(2) 0.071(2) Uani 1 1 d . U . . .
H00A H 0.241794 0.273302 0.441319 0.085 Uiso 1 1 calc R . . . .
H00B H 0.238745 0.273362 0.407192 0.085 Uiso 1 1 calc R . . . .
C00H C 0.30528(13) 0.26585(14) 0.45210(10) 0.067(2) Uani 1 1 d . U . . .
C00R C 0.30302(15) 0.27883(13) 0.47873(12) 0.080(3) Uani 1 1 d G U . . .
H00R H 0.290994 0.295014 0.481152 0.096 Uiso 1 1 calc R . . . .
C00X C 0.31835(17) 0.26813(17) 0.50183(10) 0.093(3) Uani 1 1 d G U . . .
H00X H 0.316803 0.276999 0.520027 0.111 Uiso 1 1 calc R . . . .
C00Z C 0.33594(17) 0.24445(17) 0.49829(12) 0.096(3) Uani 1 1 d G U . . .
H00Z H 0.346422 0.237135 0.514069 0.115 Uiso 1 1 calc R . . . .
C00K C 0.33821(16) 0.23147(14) 0.47165(15) 0.088(3) Uani 1 1 d G U . . .
H00K H 0.350232 0.215286 0.469236 0.106 Uiso 1 1 calc R . . . .
C00E C 0.32288(15) 0.24217(13) 0.44856(11) 0.075(2) Uani 1 1 d G U . . .
H00E H 0.324423 0.233300 0.430360 0.090 Uiso 1 1 calc R . . . .
C00N C 0.28240(15) 0.31731(11) 0.42630(13) 0.069(2) Uani 1 1 d . U . . .
C00W C 0.30556(13) 0.33349(16) 0.43550(15) 0.085(3) Uani 1 1 d G U . . .
H00W H 0.323467 0.324558 0.438939 0.102 Uiso 1 1 calc R . . . .
C00Y C 0.30251(18) 0.36275(15) 0.43969(17) 0.107(4) Uani 1 1 d G U . . .
H00Y H 0.318334 0.373813 0.445982 0.128 Uiso 1 1 calc R . . . .
C00T C 0.2763(2) 0.37583(11) 0.43466(17) 0.107(4) Uani 1 1 d G U . . .
H00T H 0.274222 0.395824 0.437523 0.128 Uiso 1 1 calc R . . . .
C00S C 0.25315(17) 0.35964(17) 0.42546(16) 0.103(4) Uani 1 1 d G U . . .
H00S H 0.235242 0.368581 0.422022 0.123 Uiso 1 1 calc R . . . .
C00I C 0.25620(14) 0.33039(16) 0.42127(15) 0.082(3) Uani 1 1 d G U . . .
H00I H 0.240373 0.319326 0.414979 0.098 Uiso 1 1 calc R . . . .
C00U C 0.37350(17) 0.29637(15) 0.42208(15) 0.089(3) Uani 1 1 d . U . . .
H00U H 0.364156 0.278510 0.424544 0.106 Uiso 1 1 calc R . . . .
C00C C 0.37245(14) 0.31019(14) 0.39580(12) 0.070(2) Uani 1 1 d G U . . .
C00L C 0.38611(16) 0.33633(14) 0.39220(14) 0.078(3) Uani 1 1 d G U . . .
H00L H 0.385394 0.345775 0.374242 0.093 Uiso 1 1 calc R . . . .
C00O C 0.40083(19) 0.34865(16) 0.41489(19) 0.107(4) Uani 1 1 d G U . . .
H00O H 0.410170 0.366509 0.412429 0.129 Uiso 1 1 calc R . . . .
C00V C 0.4019(2) 0.3348(2) 0.44117(16) 0.131(5) Uani 1 1 d G U . . .
H00V H 0.411939 0.343244 0.456673 0.158 Uiso 1 1 calc R . . . .
C010 C 0.3882(2) 0.3087(2) 0.44477(13) 0.118(5) Uani 1 1 d G U . . .
H010 H 0.388932 0.299244 0.462731 0.141 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
Se01 Cu05 2.5374(12) 51 ?
Se01 Cu05 2.5374(12) 28 ?
Se01 Cu05 2.5374(12) . ?
Se01 Cu09 2.7569(16) . ?
Se01 Cu09 2.7571(16) 84 ?
Se01 Cu09 2.7571(16) 30 ?
Se01 Cu0A 2.6605(11) . ?
Se01 Cu0A 2.6605(11) 9 ?
Se01 Cu0A 2.6605(11) 30 ?
Se02 Cu06 2.3553(14) 5 ?
Se02 Cu06 2.3617(14) . ?
Se02 Cu07 2.5662(14) . ?
Se02 Cu08 2.6159(15) 5 ?
Se02 Cu09 2.5401(15) . ?
Se02 Cu0A 2.4319(13) . ?
Se03 Cu07 2.3768(14) . ?
Se03 Cu07 2.3990(14) 9 ?
Se03 Cu08 2.4886(15) . ?
Se03 C00C 1.916(5) . ?
Se04 Cu08 2.4808(15) . ?
Se04 Cu09 2.3899(15) . ?
Se04 Cu09 2.4123(14) 84 ?
Se04 C00D 1.923(4) . ?
Cu05 Cu05 2.764(3) 74 ?
Cu05 Cu05 2.764(3) 28 ?
Cu05 Cu05 2.764(3) 51 ?
Cu05 Cu06 2.696(2) 30 ?
Cu05 Cu06 2.696(2) 35 ?
Cu05 Cu06 2.696(2) 28 ?
Cu05 Cu0A 2.5618(14) . ?
Cu05 Cu0A 2.5618(14) 58 ?
Cu05 Cu0A 2.5618(14) 30 ?
Cu06 Cu06 2.623(2) 9 ?
Cu06 Cu06 2.623(2) 5 ?
Cu06 Cu07 2.9993(16) . ?
Cu06 Cu07 2.8153(17) 9 ?
Cu06 Cu08 2.8736(17) . ?
Cu06 Cu09 2.7923(17) . ?
Cu06 Cu0A 2.7920(11) 9 ?
Cu07 Cu07 2.644(2) 5 ?
Cu07 Cu07 2.644(2) 9 ?
Cu07 Cu08 2.6218(17) 5 ?
Cu08 P00B 2.246(3) . ?
Cu09 Cu09 3.011(2) 84 ?
Cu09 Cu09 3.010(2) 30 ?
P00B C00G 1.855(10) . ?
P00B C00H 1.825(5) . ?
P00B C00N 1.821(6) . ?
C00F C00D 1.3900 . ?
C00F C3 1.3900 . ?
C00D C00J 1.3900 . ?
C00J C00Q 1.3900 . ?
C00Q C00M 1.3900 . ?
C00M C3 1.3900 . ?
C00G C00G 1.50(2) 74 ?
C00H C00R 1.3900 . ?
C00H C00E 1.3900 . ?
C00R C00X 1.3900 . ?
C00X C00Z 1.3900 . ?
C00Z C00K 1.3900 . ?
C00K C00E 1.3900 . ?
C00N C00W 1.3900 . ?
C00N C00I 1.3900 . ?
C00W C00Y 1.3900 . ?
C00Y C00T 1.3900 . ?
C00T C00S 1.3900 . ?
C00S C00I 1.3900 . ?
C00U C00C 1.3900 . ?
C00U C010 1.3900 . ?
C00C C00L 1.3900 . ?
C00L C00O 1.3900 . ?
C00O C00V 1.3900 . ?
C00V C010 1.3900 . ?

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
Cu05 Se01 Cu05 66.01(7) 51 28 ?
Cu05 Se01 Cu05 66.01(7) 51 . ?
Cu05 Se01 Cu05 66.01(7) 28 . ?
Cu05 Se01 Cu09 103.90(5) 28 . ?
Cu05 Se01 Cu09 103.90(5) . 30 ?
Cu05 Se01 Cu09 130.34(3) 51 30 ?
Cu05 Se01 Cu09 130.34(3) . . ?
Cu05 Se01 Cu09 103.90(5) 51 84 ?
Cu05 Se01 Cu09 157.34(3) 28 30 ?
Cu05 Se01 Cu09 157.34(3) . 84 ?
Cu05 Se01 Cu09 157.34(3) 51 . ?
Cu05 Se01 Cu09 130.34(3) 28 84 ?
Cu05 Se01 Cu0A 59.00(3) . . ?
Cu05 Se01 Cu0A 113.11(7) 51 . ?
Cu05 Se01 Cu0A 59.00(3) 28 . ?
Cu05 Se01 Cu0A 59.00(3) 51 30 ?
Cu05 Se01 Cu0A 59.00(3) 28 9 ?
Cu05 Se01 Cu0A 113.11(7) 28 30 ?
Cu05 Se01 Cu0A 59.00(3) . 30 ?
Cu05 Se01 Cu0A 59.00(3) 51 9 ?
Cu05 Se01 Cu0A 113.11(7) . 9 ?
Cu09 Se01 Cu09 66.18(5) . 30 ?
Cu09 Se01 Cu09 66.18(5) . 84 ?
Cu09 Se01 Cu09 66.18(5) 30 84 ?
Cu0A Se01 Cu09 140.15(5) 30 . ?
Cu0A Se01 Cu09 98.34(4) 30 84 ?
Cu0A Se01 Cu09 98.34(4) 9 . ?
Cu0A Se01 Cu09 73.97(4) 30 30 ?
Cu0A Se01 Cu09 73.97(4) 9 84 ?
Cu0A Se01 Cu09 140.15(5) 9 30 ?
Cu0A Se01 Cu09 140.15(5) . 84 ?
Cu0A Se01 Cu09 73.97(4) . . ?
Cu0A Se01 Cu09 98.34(4) . 30 ?
Cu0A Se01 Cu0A 112.82(3) . 30 ?
Cu0A Se01 Cu0A 112.82(3) . 9 ?
Cu0A Se01 Cu0A 112.82(3) 30 9 ?
Cu06 Se02 Cu06 67.57(6) 5 . ?
Cu06 Se02 Cu07 74.85(5) . . ?
Cu06 Se02 Cu07 69.64(5) 5 . ?
Cu06 Se02 Cu08 70.41(4) 5 5 ?
Cu06 Se02 Cu08 126.80(5) . 5 ?
Cu06 Se02 Cu09 128.81(5) 5 . ?
Cu06 Se02 Cu09 69.34(4) . . ?
Cu06 Se02 Cu0A 89.27(5) . . ?
Cu06 Se02 Cu0A 71.33(4) 5 . ?
Cu07 Se02 Cu08 60.78(4) . 5 ?
Cu09 Se02 Cu07 122.72(5) . . ?
Cu09 Se02 Cu08 160.74(5) . 5 ?
Cu0A Se02 Cu07 140.95(5) . . ?
Cu0A Se02 Cu08 106.69(4) . 5 ?
Cu0A Se02 Cu09 81.90(4) . . ?
Cu07 Se03 Cu07 67.22(6) . 9 ?
Cu07 Se03 Cu08 115.63(5) . . ?
Cu07 Se03 Cu08 64.85(4) 9 . ?
C00C Se03 Cu07 103.4(2) . 9 ?
C00C Se03 Cu07 118.2(2) . . ?
C00C Se03 Cu08 112.7(2) . . ?
Cu09 Se04 Cu08 111.13(5) . . ?
Cu09 Se04 Cu08 132.75(5) 84 . ?
Cu09 Se04 Cu09 77.64(7) . 84 ?
C00D Se04 Cu08 107.77(19) . . ?
C00D Se04 Cu09 113.91(18) . 84 ?
C00D Se04 Cu09 106.5(2) . . ?
Se01 Cu05 Se01 109.44(5) 51 28 ?
Se01 Cu05 Se01 109.44(5) . 51 ?
Se01 Cu05 Se01 109.44(5) . 28 ?
Se01 Cu05 Cu05 105.76(5) . 74 ?
Se01 Cu05 Cu05 57.00(4) 51 74 ?
Se01 Cu05 Cu05 57.00(4) 28 28 ?
Se01 Cu05 Cu05 57.00(4) . 28 ?
Se01 Cu05 Cu05 105.76(5) 51 28 ?
Se01 Cu05 Cu05 57.00(4) 28 74 ?
Se01 Cu05 Cu05 57.00(4) . 51 ?
Se01 Cu05 Cu05 57.00(4) 51 51 ?
Se01 Cu05 Cu05 105.76(5) 28 51 ?
Se01 Cu05 Cu06 76.43(4) . 30 ?
Se01 Cu05 Cu06 114.22(4) 51 28 ?
Se01 Cu05 Cu06 130.75(6) 28 35 ?
Se01 Cu05 Cu06 130.75(6) 51 30 ?
Se01 Cu05 Cu06 76.43(4) 28 28 ?
Se01 Cu05 Cu06 114.22(4) 28 30 ?
Se01 Cu05 Cu06 130.75(6) . 28 ?
Se01 Cu05 Cu06 76.43(4) 51 35 ?
Se01 Cu05 Cu06 114.22(4) . 35 ?
Se01 Cu05 Cu0A 62.896(12) 28 . ?
Se01 Cu05 Cu0A 62.897(12) . 30 ?
Se01 Cu05 Cu0A 163.11(9) 28 30 ?
Se01 Cu05 Cu0A 163.11(9) . 58 ?
Se01 Cu05 Cu0A 163.11(9) 51 . ?
Se01 Cu05 Cu0A 62.897(12) 51 58 ?
Se01 Cu05 Cu0A 62.897(12) . . ?
Se01 Cu05 Cu0A 62.897(12) 28 58 ?
Se01 Cu05 Cu0A 62.897(12) 51 30 ?
Cu05 Cu05 Cu05 59.999(1) 28 74 ?
Cu05 Cu05 Cu05 59.999(1) 74 51 ?
Cu05 Cu05 Cu05 59.999(1) 28 51 ?
Cu06 Cu05 Cu05 171.22(2) 30 74 ?
Cu06 Cu05 Cu05 116.41(3) 35 51 ?
Cu06 Cu05 Cu05 126.39(3) 35 74 ?
Cu06 Cu05 Cu05 116.41(3) 28 74 ?
Cu06 Cu05 Cu05 126.39(3) 30 51 ?
Cu06 Cu05 Cu05 171.22(2) 28 51 ?
Cu06 Cu05 Cu05 171.22(2) 35 28 ?
Cu06 Cu05 Cu05 126.39(3) 28 28 ?
Cu06 Cu05 Cu05 116.41(3) 30 28 ?
Cu06 Cu05 Cu06 58.23(6) 35 28 ?
Cu06 Cu05 Cu06 58.23(6) 30 28 ?
Cu06 Cu05 Cu06 58.23(6) 35 30 ?
Cu0A Cu05 Cu05 57.35(5) 58 74 ?
Cu0A Cu05 Cu05 109.00(4) . 74 ?
Cu0A Cu05 Cu05 109.00(4) 58 51 ?
Cu0A Cu05 Cu05 109.00(4) 30 74 ?
Cu0A Cu05 Cu05 109.00(4) . 51 ?
Cu0A Cu05 Cu05 57.35(5) . 28 ?
Cu0A Cu05 Cu05 57.35(5) 30 51 ?
Cu0A Cu05 Cu05 109.00(4) 30 28 ?
Cu0A Cu05 Cu05 109.00(4) 58 28 ?
Cu0A Cu05 Cu06 79.64(4) 30 30 ?
Cu0A Cu05 Cu06 79.64(4) . 28 ?
Cu0A Cu05 Cu06 64.09(4) 58 28 ?
Cu0A Cu05 Cu06 120.23(7) 30 28 ?
Cu0A Cu05 Cu06 120.23(7) 58 30 ?
Cu0A Cu05 Cu06 64.10(4) . 30 ?
Cu0A Cu05 Cu06 120.23(7) . 35 ?
Cu0A Cu05 Cu06 64.09(4) 30 35 ?
Cu0A Cu05 Cu06 79.64(4) 58 35 ?
Cu0A Cu05 Cu0A 119.794(8) . 58 ?
Cu0A Cu05 Cu0A 119.794(8) . 30 ?
Cu0A Cu05 Cu0A 119.794(8) 58 30 ?
Se02 Cu06 Se02 167.02(7) 9 . ?
Se02 Cu06 Cu05 92.13(4) 9 28 ?
Se02 Cu06 Cu05 91.99(4) . 28 ?
Se02 Cu06 Cu06 116.06(5) 9 5 ?
Se02 Cu06 Cu06 56.33(5) 9 9 ?
Se02 Cu06 Cu06 56.10(5) . 5 ?
Se02 Cu06 Cu06 115.83(5) . 9 ?
Se02 Cu06 Cu07 55.68(4) . . ?
Se02 Cu06 Cu07 109.43(5) . 9 ?
Se02 Cu06 Cu07 111.89(5) 9 . ?
Se02 Cu06 Cu07 58.71(4) 9 9 ?
Se02 Cu06 Cu08 120.21(5) . . ?
Se02 Cu06 Cu08 59.04(4) 9 . ?
Se02 Cu06 Cu09 58.34(4) . . ?
Se02 Cu06 Cu09 132.90(6) 9 . ?
Se02 Cu06 Cu0A 55.61(4) 9 9 ?
Se02 Cu06 Cu0A 135.71(6) . 9 ?
Cu05 Cu06 Cu07 120.51(5) 28 . ?
Cu05 Cu06 Cu07 127.69(5) 28 9 ?
Cu05 Cu06 Cu08 146.03(5) 28 . ?
Cu05 Cu06 Cu09 98.93(5) 28 . ?
Cu05 Cu06 Cu0A 55.62(4) 28 9 ?
Cu06 Cu06 Cu05 60.88(3) 5 28 ?
Cu06 Cu06 Cu05 60.89(3) 9 28 ?
Cu06 Cu06 Cu06 59.999(1) 9 5 ?
Cu06 Cu06 Cu07 88.03(3) 9 . ?
Cu06 Cu06 Cu07 92.05(3) 5 9 ?
Cu06 Cu06 Cu07 59.65(4) 5 . ?
Cu06 Cu06 Cu07 66.83(4) 9 9 ?
Cu06 Cu06 Cu08 108.10(6) 9 . ?
Cu06 Cu06 Cu08 145.22(3) 5 . ?
Cu06 Cu06 Cu09 109.22(6) 5 . ?
Cu06 Cu06 Cu09 159.61(4) 9 . ?
Cu06 Cu06 Cu0A 76.86(4) 9 9 ?
Cu06 Cu06 Cu0A 114.64(4) 5 9 ?
Cu07 Cu06 Cu07 53.98(5) 9 . ?
Cu07 Cu06 Cu08 54.87(4) 9 . ?
Cu08 Cu06 Cu07 89.02(5) . . ?
Cu09 Cu06 Cu07 101.34(5) . . ?
Cu09 Cu06 Cu07 133.13(6) . 9 ?
Cu09 Cu06 Cu08 90.30(5) . . ?
Cu0A Cu06 Cu07 114.31(5) 9 9 ?
Cu0A Cu06 Cu07 164.19(5) 9 . ?
Cu0A Cu06 Cu08 91.28(5) 9 . ?
Cu0A Cu06 Cu09 94.47(5) 9 . ?
Se02 Cu07 Cu06 51.66(4) . 5 ?
Se02 Cu07 Cu06 49.47(4) . . ?
Se02 Cu07 Cu07 117.35(3) . 5 ?
Se02 Cu07 Cu07 108.71(4) . 9 ?
Se02 Cu07 Cu08 60.55(4) . 5 ?
Se03 Cu07 Se02 97.49(5) . . ?
Se03 Cu07 Se02 113.66(5) 5 . ?
Se03 Cu07 Se03 148.44(7) . 5 ?
Se03 Cu07 Cu06 74.97(4) . . ?
Se03 Cu07 Cu06 129.29(5) 5 . ?
Se03 Cu07 Cu06 128.47(5) . 5 ?
Se03 Cu07 Cu06 78.32(5) 5 5 ?
Se03 Cu07 Cu07 56.79(5) . 9 ?
Se03 Cu07 Cu07 114.51(5) . 5 ?
Se03 Cu07 Cu07 113.74(5) 5 9 ?
Se03 Cu07 Cu07 55.99(5) 5 5 ?
Se03 Cu07 Cu08 59.23(4) 5 5 ?
Se03 Cu07 Cu08 142.45(6) . 5 ?
Cu06 Cu07 Cu06 53.52(5) 5 . ?
Cu07 Cu07 Cu06 59.46(4) 9 . ?
Cu07 Cu07 Cu06 87.64(3) 5 . ?
Cu07 Cu07 Cu06 66.57(4) 5 5 ?
Cu07 Cu07 Cu06 91.61(3) 9 5 ?
Cu07 Cu07 Cu07 60.0 9 5 ?
Cu08 Cu07 Cu06 104.56(5) 5 . ?
Cu08 Cu07 Cu06 63.70(4) 5 5 ?
Cu08 Cu07 Cu07 102.91(7) 5 5 ?
Cu08 Cu07 Cu07 154.88(5) 5 9 ?
Se02 Cu08 Cu06 50.55(4) 9 . ?
Se02 Cu08 Cu07 58.68(4) 9 9 ?
Se03 Cu08 Se02 109.04(5) . 9 ?
Se03 Cu08 Cu06 75.82(4) . . ?
Se03 Cu08 Cu07 55.92(4) . 9 ?
Se04 Cu08 Se02 101.04(5) . 9 ?
Se04 Cu08 Se03 103.16(5) . . ?
Se04 Cu08 Cu06 72.75(4) . . ?
Se04 Cu08 Cu07 132.63(6) . 9 ?
Cu07 Cu08 Cu06 61.43(4) 9 . ?
P00B Cu08 Se02 94.90(7) . 9 ?
P00B Cu08 Se03 120.01(8) . . ?
P00B Cu08 Se04 125.54(8) . . ?
P00B Cu08 Cu06 145.24(8) . . ?
P00B Cu08 Cu07 100.03(8) . 9 ?
Se01 Cu09 Cu06 71.44(4) . . ?
Se01 Cu09 Cu09 56.91(2) . 84 ?
Se01 Cu09 Cu09 56.91(2) . 30 ?
Se02 Cu09 Se01 92.55(4) . . ?
Se02 Cu09 Cu06 52.32(4) . . ?
Se02 Cu09 Cu09 140.55(4) . 84 ?
Se02 Cu09 Cu09 126.82(5) . 30 ?
Se04 Cu09 Se01 97.36(5) 30 . ?
Se04 Cu09 Se01 97.90(5) . . ?
Se04 Cu09 Se02 100.52(5) 30 . ?
Se04 Cu09 Se02 119.74(6) . . ?
Se04 Cu09 Se04 135.95(7) . 30 ?
Se04 Cu09 Cu06 148.42(6) 30 . ?
Se04 Cu09 Cu06 75.58(5) . . ?
Se04 Cu09 Cu09 107.16(5) 30 84 ?
Se04 Cu09 Cu09 107.77(5) . 30 ?
Se04 Cu09 Cu09 50.85(5) 30 30 ?
Se04 Cu09 Cu09 51.51(5) . 84 ?
Cu06 Cu09 Cu09 91.56(5) . 84 ?
Cu06 Cu09 Cu09 128.31(4) . 30 ?
Cu09 Cu09 Cu09 60.0 30 84 ?
Se01 Cu0A Se01 102.26(8) . 28 ?
Se01 Cu0A Cu06 107.40(4) . 5 ?
Se01 Cu0A Cu06 72.86(3) 28 5 ?
Se01 Cu0A Cu06 72.86(3) . 30 ?
Se01 Cu0A Cu06 107.40(4) 28 30 ?
Se02 Cu0A Se01 97.47(3) . . ?
Se02 Cu0A Se01 125.78(2) 28 . ?
Se02 Cu0A Se01 125.78(2) . 28 ?
Se02 Cu0A Se01 97.47(3) 28 28 ?
Se02 Cu0A Se02 110.57(8) 28 . ?
Se02 Cu0A Cu05 153.39(6) 28 28 ?
Se02 Cu0A Cu05 93.73(5) 28 . ?
Se02 Cu0A Cu05 93.72(5) . 28 ?
Se02 Cu0A Cu05 153.39(6) . . ?
Se02 Cu0A Cu06 53.06(3) 28 30 ?
Se02 Cu0A Cu06 126.66(5) . 30 ?
Se02 Cu0A Cu06 126.65(5) 28 5 ?
Se02 Cu0A Cu06 53.06(3) . 5 ?
Cu05 Cu0A Se01 58.10(4) 28 . ?
Cu05 Cu0A Se01 58.10(4) . 28 ?
Cu05 Cu0A Se01 58.10(4) . . ?
Cu05 Cu0A Se01 58.10(4) 28 28 ?
Cu05 Cu0A Cu05 65.30(10) . 28 ?
Cu05 Cu0A Cu06 120.11(7) . 5 ?
Cu05 Cu0A Cu06 60.28(5) 28 5 ?
Cu05 Cu0A Cu06 60.28(5) . 30 ?
Cu05 Cu0A Cu06 120.11(7) 28 30 ?
Cu06 Cu0A Cu06 179.59(9) 5 30 ?
C00G P00B Cu08 113.7(3) . . ?
C00H P00B Cu08 115.8(2) . . ?
C00H P00B C00G 104.1(4) . . ?
C00N P00B Cu08 115.4(2) . . ?
C00N P00B C00G 100.8(4) . . ?
C00N P00B C00H 105.3(3) . . ?
C00D C00F C3 120.0 . . ?
C00F C00D Se04 119.5(3) . . ?
C00J C00D Se04 120.5(3) . . ?
C00J C00D C00F 120.0 . . ?
C00D C00J C00Q 120.0 . . ?
C00M C00Q C00J 120.0 . . ?
C00Q C00M C3 120.0 . . ?
C00M C3 C00F 120.0 . . ?
C00G C00G P00B 110.5(9) 74 . ?
C00R C00H P00B 123.5(3) . . ?
C00R C00H C00E 120.0 . . ?
C00E C00H P00B 116.4(3) . . ?
C00X C00R C00H 120.0 . . ?
C00R C00X C00Z 120.0 . . ?
C00X C00Z C00K 120.0 . . ?
C00E C00K C00Z 120.0 . . ?
C00K C00E C00H 120.0 . . ?
C00W C00N P00B 118.7(4) . . ?
C00W C00N C00I 120.0 . . ?
C00I C00N P00B 121.3(4) . . ?
C00N C00W C00Y 120.0 . . ?
C00T C00Y C00W 120.0 . . ?
C00Y C00T C00S 120.0 . . ?
C00T C00S C00I 120.0 . . ?
C00S C00I C00N 120.0 . . ?
C00C C00U C010 120.0 . . ?
C00U C00C Se03 117.9(4) . . ?
C00U C00C C00L 120.0 . . ?
C00L C00C Se03 121.9(4) . . ?
C00C C00L C00O 120.0 . . ?
C00V C00O C00L 120.0 . . ?
C00O C00V C010 120.0 . . ?
C00V C010 C00U 120.0 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.018 -0.041 -0.024 48153 5682 ' '
2 0.250 0.000 0.250 10 1 ' '
3 0.750 0.000 0.250 10 1 ' '
4 0.250 0.000 0.750 10 1 ' '
5 0.750 0.000 0.750 10 1 ' '
6 0.250 0.250 0.000 10 1 ' '
7 0.750 0.250 0.000 10 1 ' '
8 0.000 0.250 0.250 10 1 ' '
9 0.500 0.250 0.250 10 1 ' '
10 0.250 0.250 0.500 10 1 ' '
11 0.750 0.250 0.500 10 1 ' '
12 0.000 0.250 0.750 10 1 ' '
13 0.500 0.250 0.750 10 1 ' '
14 0.250 0.500 0.250 10 1 ' '
15 0.750 0.500 0.250 10 1 ' '
16 0.250 0.500 0.750 10 1 ' '
17 0.750 0.500 0.750 10 1 ' '
18 0.250 0.750 0.000 10 1 ' '
19 0.750 0.750 0.000 10 1 ' '
20 0.000 0.750 0.250 10 1 ' '
21 0.500 0.750 0.250 10 1 ' '
22 0.250 0.750 0.500 10 1 ' '
23 0.750 0.750 0.500 10 1 ' '
24 0.000 0.750 0.750 10 1 ' '
25 0.500 0.750 0.750 10 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
