# Supplementary Information (SI) for Dalton Transactions.
# 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_Sr3Zr2Cu4S9
_database_code_depnum_ccdc_archive 'CCDC 2390675'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cu4 S9 Sr3 Zr2'
_chemical_formula_weight         988.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_vrf_PLAT097_Sr3Zr2Cu4S9         
;
PROBLEM: Large Reported Max. (Positive) Residual Density 7.20 eA-3
RESPONSE: The residual electron densities of 7.20 eA-3 are
not alarming given that the structure contains heavy X-ray absorbing
elements, such as Sr, Zr, Cu, and S. The residual electron 
density near heavy atoms could be an artifact due to the 
limitation of absorption corrections. The observed electron densities
are not much when compared with the 118.7 eA-3 peak of Sr1.
;

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.6907(13)
_cell_length_b                   10.312(2)
_cell_length_c                   11.929(2)
_cell_angle_alpha                109.49(3)
_cell_angle_beta                 104.54(3)
_cell_angle_gamma                96.73(3)
_cell_volume                     732.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4507
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      30.6

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.479
_exptl_crystal_F_000             908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    19.124
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.201114
_exptl_absorpt_correction_T_max  0.433005
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   SADABS-2016/2
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4507
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.905
_diffrn_reflns_theta_max         30.608
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4507
_reflns_number_gt                3824
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+6.3137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4507
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Sr1 Sr 0.02289(12) 0.28554(8) 0.51275(8) 0.01222(15) Uani 1 1 d . . . . .
Sr2 Sr 0.31226(11) 0.24359(8) 0.83113(7) 0.01079(15) Uani 1 1 d . . . . .
Sr3 Sr 0.65550(12) 0.22878(8) 0.15896(8) 0.01431(16) Uani 1 1 d . . . . .
Zr1 Zr 0.15760(11) 0.48816(7) 0.16002(7) 0.00766(14) Uani 1 1 d . . . . .
Zr2 Zr 0.33865(11) 0.01423(7) 0.34348(7) 0.00718(14) Uani 1 1 d . . . . .
Cu1 Cu 0.13492(19) 0.06372(14) 0.12061(12) 0.0228(3) Uani 1 1 d . . . . .
Cu2 Cu 0.14085(16) 0.75657(10) 0.08159(11) 0.0141(2) Uani 1 1 d . . . . .
Cu3 Cu 0.38946(18) 0.42707(14) 0.37034(12) 0.0232(3) Uani 1 1 d . . . . .
Cu4 Cu 0.54004(16) 0.25993(11) 0.59811(11) 0.0149(2) Uani 1 1 d . . . . .
S1 S 0.0449(3) 0.4329(2) 0.32921(18) 0.0086(3) Uani 1 1 d . . . . .
S2 S 0.1314(3) 0.74945(18) 0.2769(2) 0.0075(3) Uani 1 1 d . . . . .
S3 S 0.1810(3) 0.23431(19) 0.0458(2) 0.0102(3) Uani 1 1 d . . . . .
S4 S 0.3007(3) 0.05853(18) 0.56325(19) 0.0085(3) Uani 1 1 d . . . . .
S5 S 0.4108(3) 0.94792(19) 0.12704(17) 0.0082(3) Uani 1 1 d . . . . .
S6 S 0.5537(3) 0.5469(2) 0.27355(18) 0.0096(4) Uani 1 1 d . . . . .
S7 S 0.5563(3) 0.2616(2) 0.4062(2) 0.0105(3) Uani 1 1 d . . . . .
S8 S 0.7594(3) 0.44509(18) 0.02277(19) 0.0080(3) Uani 1 1 d . . . . .
S9 S 0.9856(3) 0.0653(2) 0.26874(18) 0.0094(3) 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
Sr1 S9 2.964(2) 1_455 ?
Sr1 S7 3.007(2) 1_455 ?
Sr1 S1 3.046(2) 2_566 ?
Sr1 S2 3.051(2) 2_566 ?
Sr1 S1 3.075(2) . ?
Sr1 S6 3.130(3) 2_666 ?
Sr1 S4 3.270(2) . ?
Sr1 Cu4 3.4210(15) . ?
Sr1 S4 3.628(2) 2_556 ?
Sr1 Cu4 3.6297(14) 1_455 ?
Sr1 Cu3 3.7335(17) . ?
Sr1 Sr2 3.9951(16) . ?
Sr2 S3 2.935(2) 1_556 ?
Sr2 S5 2.938(2) 2_666 ?
Sr2 S2 2.944(2) 2_566 ?
Sr2 S6 2.990(2) 2_666 ?
Sr2 S4 3.103(2) . ?
Sr2 S9 3.213(3) 2_656 ?
Sr2 S8 3.230(3) 1_556 ?
Sr2 S8 3.259(2) 2_666 ?
Sr2 Cu2 3.4438(14) 2_566 ?
Sr2 Cu4 3.5295(15) . ?
Sr2 Cu2 3.5443(15) 2_666 ?
Sr3 S1 2.924(3) 1_655 ?
Sr3 S5 3.009(2) 1_545 ?
Sr3 S7 3.102(2) . ?
Sr3 S3 3.138(2) . ?
Sr3 S5 3.172(2) 2_665 ?
Sr3 S9 3.214(2) . ?
Sr3 S8 3.274(2) . ?
Sr3 S6 3.330(2) . ?
Sr3 Cu2 3.5097(15) 2_665 ?
Sr3 Cu1 3.5395(18) . ?
Sr3 Cu3 3.6569(19) . ?
Sr3 Cu1 3.8590(17) 1_655 ?
Zr1 S1 2.529(2) . ?
Zr1 S6 2.549(2) . ?
Zr1 S3 2.560(2) . ?
Zr1 S2 2.638(2) . ?
Zr1 S8 2.650(2) 1_455 ?
Zr1 S8 2.656(2) 2_665 ?
Zr1 Cu3 2.9030(16) . ?
Zr1 Cu2 3.121(2) 2_565 ?
Zr1 Cu4 3.162(2) 2_666 ?
Zr1 Cu2 3.2088(14) . ?
Zr2 S9 2.490(2) 1_455 ?
Zr2 S7 2.549(2) . ?
Zr2 S4 2.590(2) . ?
Zr2 S5 2.625(2) 1_545 ?
Zr2 S2 2.668(2) 1_545 ?
Zr2 S4 2.694(2) 2_656 ?
Zr2 Cu1 2.9044(16) . ?
Zr2 Cu4 3.077(2) . ?
Zr2 Cu2 3.183(2) 1_545 ?
Zr2 Cu4 3.2718(15) 2_656 ?
Cu1 S9 2.234(2) 1_455 ?
Cu1 S3 2.246(2) . ?
Cu1 S5 2.312(2) 1_545 ?
Cu1 Cu1 2.753(3) 2 ?
Cu1 Cu2 3.0504(18) 1_545 ?
Cu2 S8 2.309(2) 2_665 ?
Cu2 S5 2.326(2) . ?
Cu2 S3 2.336(3) 2_565 ?
Cu2 S2 2.372(2) . ?
Cu3 S7 2.243(2) . ?
Cu3 S1 2.246(2) . ?
Cu3 S6 2.310(2) . ?
Cu3 Cu3 2.845(3) 2_666 ?
Cu4 S4 2.315(2) . ?
Cu4 S7 2.325(2) . ?
Cu4 S6 2.334(2) 2_666 ?
Cu4 S2 2.359(3) 2_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
S9 Sr1 S7 85.89(7) 1_455 1_455 ?
S9 Sr1 S1 152.00(6) 1_455 2_566 ?
S7 Sr1 S1 76.92(7) 1_455 2_566 ?
S9 Sr1 S2 127.92(6) 1_455 2_566 ?
S7 Sr1 S2 79.64(6) 1_455 2_566 ?
S1 Sr1 S2 70.81(5) 2_566 2_566 ?
S9 Sr1 S1 72.40(6) 1_455 . ?
S7 Sr1 S1 81.88(6) 1_455 . ?
S1 Sr1 S1 83.29(6) 2_566 . ?
S2 Sr1 S1 150.94(6) 2_566 . ?
S9 Sr1 S6 125.66(6) 1_455 2_666 ?
S7 Sr1 S6 147.67(6) 1_455 2_666 ?
S1 Sr1 S6 71.28(6) 2_566 2_666 ?
S2 Sr1 S6 84.51(6) 2_566 2_666 ?
S1 Sr1 S6 99.81(6) . 2_666 ?
S9 Sr1 S4 71.32(6) 1_455 . ?
S7 Sr1 S4 132.73(6) 1_455 . ?
S1 Sr1 S4 136.15(6) 2_566 . ?
S2 Sr1 S4 82.80(6) 2_566 . ?
S1 Sr1 S4 125.99(6) . . ?
S6 Sr1 S4 71.89(6) 2_666 . ?
S9 Sr1 Cu4 85.52(6) 1_455 . ?
S7 Sr1 Cu4 170.80(5) 1_455 . ?
S1 Sr1 Cu4 112.28(6) 2_566 . ?
S2 Sr1 Cu4 103.18(5) 2_566 . ?
S1 Sr1 Cu4 98.63(5) . . ?
S6 Sr1 Cu4 41.44(5) 2_666 . ?
S4 Sr1 Cu4 40.41(4) . . ?
S9 Sr1 S4 63.57(6) 1_455 2_556 ?
S7 Sr1 S4 65.96(6) 1_455 2_556 ?
S1 Sr1 S4 125.70(5) 2_566 2_556 ?
S2 Sr1 S4 64.82(6) 2_566 2_556 ?
S1 Sr1 S4 126.06(6) . 2_556 ?
S6 Sr1 S4 130.58(6) 2_666 2_556 ?
S4 Sr1 S4 66.82(6) . 2_556 ?
Cu4 Sr1 S4 107.05(5) . 2_556 ?
S9 Sr1 Cu4 113.02(6) 1_455 1_455 ?
S7 Sr1 Cu4 39.64(5) 1_455 1_455 ?
S1 Sr1 Cu4 65.82(5) 2_566 1_455 ?
S2 Sr1 Cu4 40.19(5) 2_566 1_455 ?
S1 Sr1 Cu4 116.90(5) . 1_455 ?
S6 Sr1 Cu4 117.75(5) 2_666 1_455 ?
S4 Sr1 Cu4 113.53(5) . 1_455 ?
Cu4 Sr1 Cu4 143.21(5) . 1_455 ?
S4 Sr1 Cu4 60.22(4) 2_556 1_455 ?
S9 Sr1 Cu3 71.40(5) 1_455 . ?
S7 Sr1 Cu3 118.29(5) 1_455 . ?
S1 Sr1 Cu3 97.39(5) 2_566 . ?
S2 Sr1 Cu3 156.58(5) 2_566 . ?
S1 Sr1 Cu3 36.94(4) . . ?
S6 Sr1 Cu3 72.39(5) 2_666 . ?
S4 Sr1 Cu3 93.40(4) . . ?
Cu4 Sr1 Cu3 61.68(3) . . ?
S4 Sr1 Cu3 134.48(5) 2_556 . ?
Cu4 Sr1 Cu3 152.87(4) 1_455 . ?
S9 Sr1 Sr2 120.12(5) 1_455 . ?
S7 Sr1 Sr2 126.50(5) 1_455 . ?
S1 Sr1 Sr2 87.86(5) 2_566 . ?
S2 Sr1 Sr2 47.08(4) 2_566 . ?
S1 Sr1 Sr2 147.35(5) . . ?
S6 Sr1 Sr2 47.75(4) 2_666 . ?
S4 Sr1 Sr2 49.34(4) . . ?
Cu4 Sr1 Sr2 56.20(3) . . ?
S4 Sr1 Sr2 84.20(5) 2_556 . ?
Cu4 Sr1 Sr2 87.27(4) 1_455 . ?
Cu3 Sr1 Sr2 114.35(4) . . ?
S3 Sr2 S5 88.15(6) 1_556 2_666 ?
S3 Sr2 S2 84.72(6) 1_556 2_566 ?
S5 Sr2 S2 142.66(6) 2_666 2_566 ?
S3 Sr2 S6 139.76(6) 1_556 2_666 ?
S5 Sr2 S6 118.59(6) 2_666 2_666 ?
S2 Sr2 S6 88.93(6) 2_566 2_666 ?
S3 Sr2 S4 142.82(6) 1_556 . ?
S5 Sr2 S4 76.46(6) 2_666 . ?
S2 Sr2 S4 87.50(7) 2_566 . ?
S6 Sr2 S4 76.15(6) 2_666 . ?
S3 Sr2 S9 75.53(6) 1_556 2_656 ?
S5 Sr2 S9 72.86(6) 2_666 2_656 ?
S2 Sr2 S9 69.86(6) 2_566 2_656 ?
S6 Sr2 S9 138.24(6) 2_666 2_656 ?
S4 Sr2 S9 67.67(6) . 2_656 ?
S3 Sr2 S8 89.07(6) 1_556 1_556 ?
S5 Sr2 S8 74.45(6) 2_666 1_556 ?
S2 Sr2 S8 141.77(5) 2_566 1_556 ?
S6 Sr2 S8 72.01(6) 2_666 1_556 ?
S4 Sr2 S8 117.95(6) . 1_556 ?
S9 Sr2 S8 144.11(6) 2_656 1_556 ?
S3 Sr2 S8 72.30(6) 1_556 2_666 ?
S5 Sr2 S8 139.71(6) 2_666 2_666 ?
S2 Sr2 S8 71.71(6) 2_566 2_666 ?
S6 Sr2 S8 67.99(5) 2_666 2_666 ?
S4 Sr2 S8 138.33(6) . 2_666 ?
S9 Sr2 S8 131.35(5) 2_656 2_666 ?
S8 Sr2 S8 70.46(6) 1_556 2_666 ?
S3 Sr2 Cu2 42.02(5) 1_556 2_566 ?
S5 Sr2 Cu2 121.02(5) 2_666 2_566 ?
S2 Sr2 Cu2 42.70(5) 2_566 2_566 ?
S6 Sr2 Cu2 120.27(5) 2_666 2_566 ?
S4 Sr2 Cu2 121.08(6) . 2_566 ?
S9 Sr2 Cu2 66.60(5) 2_656 2_566 ?
S8 Sr2 Cu2 120.93(5) 1_556 2_566 ?
S8 Sr2 Cu2 65.01(5) 2_666 2_566 ?
S3 Sr2 Cu4 172.30(5) 1_556 . ?
S5 Sr2 Cu4 86.34(5) 2_666 . ?
S2 Sr2 Cu4 102.91(5) 2_566 . ?
S6 Sr2 Cu4 40.90(5) 2_666 . ?
S4 Sr2 Cu4 40.22(4) . . ?
S9 Sr2 Cu4 107.85(5) 2_656 . ?
S8 Sr2 Cu4 84.28(5) 1_556 . ?
S8 Sr2 Cu4 108.87(5) 2_666 . ?
Cu2 Sr2 Cu4 145.60(4) 2_566 . ?
S3 Sr2 Cu2 104.44(6) 1_556 2_666 ?
S5 Sr2 Cu2 40.72(4) 2_666 2_666 ?
S2 Sr2 Cu2 170.79(5) 2_566 2_666 ?
S6 Sr2 Cu2 83.43(5) 2_666 2_666 ?
S4 Sr2 Cu2 85.69(6) . 2_666 ?
S9 Sr2 Cu2 112.95(5) 2_656 2_666 ?
S8 Sr2 Cu2 39.52(4) 1_556 2_666 ?
S8 Sr2 Cu2 109.80(6) 2_666 2_666 ?
Cu2 Sr2 Cu2 146.44(5) 2_566 2_666 ?
Cu4 Sr2 Cu2 67.91(4) . 2_666 ?
S3 Sr2 Sr1 133.89(5) 1_556 . ?
S5 Sr2 Sr1 129.36(5) 2_666 . ?
S2 Sr2 Sr1 49.36(5) 2_566 . ?
S6 Sr2 Sr1 50.79(5) 2_666 . ?
S4 Sr2 Sr1 53.08(4) . . ?
S9 Sr2 Sr1 89.82(5) 2_656 . ?
S8 Sr2 Sr1 122.79(5) 1_556 . ?
S8 Sr2 Sr1 87.11(5) 2_666 . ?
Cu2 Sr2 Sr1 91.95(4) 2_566 . ?
Cu4 Sr2 Sr1 53.65(3) . . ?
Cu2 Sr2 Sr1 121.43(4) 2_666 . ?
S1 Sr3 S5 137.96(6) 1_655 1_545 ?
S1 Sr3 S7 82.76(6) 1_655 . ?
S5 Sr3 S7 72.13(6) 1_545 . ?
S1 Sr3 S3 137.06(6) 1_655 . ?
S5 Sr3 S3 75.74(6) 1_545 . ?
S7 Sr3 S3 87.06(6) . . ?
S1 Sr3 S5 123.85(6) 1_655 2_665 ?
S5 Sr3 S5 78.95(7) 1_545 2_665 ?
S7 Sr3 S5 150.59(6) . 2_665 ?
S3 Sr3 S5 80.70(6) . 2_665 ?
S1 Sr3 S9 70.90(6) 1_655 . ?
S5 Sr3 S9 71.96(6) 1_545 . ?
S7 Sr3 S9 80.18(6) . . ?
S3 Sr3 S9 147.54(6) . . ?
S5 Sr3 S9 96.07(6) 2_665 . ?
S1 Sr3 S8 73.67(6) 1_655 . ?
S5 Sr3 S8 146.38(6) 1_545 . ?
S7 Sr3 S8 134.73(6) . . ?
S3 Sr3 S8 84.90(6) . . ?
S5 Sr3 S8 70.88(5) 2_665 . ?
S9 Sr3 S8 124.83(5) . . ?
S1 Sr3 S6 69.93(6) 1_655 . ?
S5 Sr3 S6 128.75(6) 1_545 . ?
S7 Sr3 S6 71.79(6) . . ?
S3 Sr3 S6 67.26(6) . . ?
S5 Sr3 S6 125.80(6) 2_665 . ?
S9 Sr3 S6 133.94(6) . . ?
S8 Sr3 S6 64.02(5) . . ?
S1 Sr3 Cu2 85.79(5) 1_655 2_665 ?
S5 Sr3 Cu2 117.57(6) 1_545 2_665 ?
S7 Sr3 Cu2 168.54(5) . 2_665 ?
S3 Sr3 Cu2 100.99(5) . 2_665 ?
S5 Sr3 Cu2 40.34(4) 2_665 2_665 ?
S9 Sr3 Cu2 96.67(5) . 2_665 ?
S8 Sr3 Cu2 39.62(4) . 2_665 ?
S6 Sr3 Cu2 103.63(5) . 2_665 ?
S1 Sr3 Cu1 146.78(5) 1_655 . ?
S5 Sr3 Cu1 40.34(5) 1_545 . ?
S7 Sr3 Cu1 65.11(5) . . ?
S3 Sr3 Cu1 38.72(4) . . ?
S5 Sr3 Cu1 89.36(6) 2_665 . ?
S9 Sr3 Cu1 109.43(5) . . ?
S8 Sr3 Cu1 123.21(5) . . ?
S6 Sr3 Cu1 91.16(5) . . ?
Cu2 Sr3 Cu1 126.08(5) 2_665 . ?
S1 Sr3 Cu3 86.23(5) 1_655 . ?
S5 Sr3 Cu3 93.21(5) 1_545 . ?
S7 Sr3 Cu3 37.65(4) . . ?
S3 Sr3 Cu3 61.83(5) . . ?
S5 Sr3 Cu3 142.45(5) 2_665 . ?
S9 Sr3 Cu3 116.51(5) . . ?
S8 Sr3 Cu3 101.61(4) . . ?
S6 Sr3 Cu3 38.25(4) . . ?
Cu2 Sr3 Cu3 140.91(4) 2_665 . ?
Cu1 Sr3 Cu3 63.43(5) . . ?
S1 Sr3 Cu1 70.79(5) 1_655 1_655 ?
S5 Sr3 Cu1 89.63(5) 1_545 1_655 ?
S7 Sr3 Cu1 114.90(5) . 1_655 ?
S3 Sr3 Cu1 148.76(5) . 1_655 ?
S5 Sr3 Cu1 69.35(5) 2_665 1_655 ?
S9 Sr3 Cu1 35.36(4) . 1_655 ?
S8 Sr3 Cu1 93.25(4) . 1_655 ?
S6 Sr3 Cu1 138.76(5) . 1_655 ?
Cu2 Sr3 Cu1 61.31(3) 2_665 1_655 ?
Cu1 Sr3 Cu1 129.41(5) . 1_655 ?
Cu3 Sr3 Cu1 147.92(4) . 1_655 ?
S1 Zr1 S6 95.48(7) . . ?
S1 Zr1 S3 93.81(7) . . ?
S6 Zr1 S3 89.14(8) . . ?
S1 Zr1 S2 86.21(7) . . ?
S6 Zr1 S2 91.16(8) . . ?
S3 Zr1 S2 179.70(7) . . ?
S1 Zr1 S8 91.99(7) . 1_455 ?
S6 Zr1 S8 172.20(7) . 1_455 ?
S3 Zr1 S8 92.63(8) . 1_455 ?
S2 Zr1 S8 87.06(7) . 1_455 ?
S1 Zr1 S8 174.33(7) . 2_665 ?
S6 Zr1 S8 89.38(7) . 2_665 ?
S3 Zr1 S8 89.18(7) . 2_665 ?
S2 Zr1 S8 90.78(6) . 2_665 ?
S8 Zr1 S8 83.05(6) 1_455 2_665 ?
S1 Zr1 Cu3 48.23(5) . . ?
S6 Zr1 Cu3 49.62(5) . . ?
S3 Zr1 Cu3 79.94(7) . . ?
S2 Zr1 Cu3 100.29(7) . . ?
S8 Zr1 Cu3 138.18(6) 1_455 . ?
S8 Zr1 Cu3 137.24(5) 2_665 . ?
S1 Zr1 Cu2 101.78(6) . 2_565 ?
S6 Zr1 Cu2 133.53(6) . 2_565 ?
S3 Zr1 Cu2 47.29(6) . 2_565 ?
S2 Zr1 Cu2 132.41(6) . 2_565 ?
S8 Zr1 Cu2 46.30(5) 1_455 2_565 ?
S8 Zr1 Cu2 76.76(5) 2_665 2_565 ?
Cu3 Zr1 Cu2 120.08(5) . 2_565 ?
S1 Zr1 Cu4 79.17(6) . 2_666 ?
S6 Zr1 Cu4 46.72(6) . 2_666 ?
S3 Zr1 Cu4 133.38(6) . 2_666 ?
S2 Zr1 Cu4 46.92(6) . 2_666 ?
S8 Zr1 Cu4 133.26(6) 1_455 2_666 ?
S8 Zr1 Cu4 102.23(5) 2_665 2_666 ?
Cu3 Zr1 Cu4 60.99(4) . 2_666 ?
Cu2 Zr1 Cu4 178.88(4) 2_565 2_666 ?
S1 Zr1 Cu2 130.83(6) . . ?
S6 Zr1 Cu2 98.02(6) . . ?
S3 Zr1 Cu2 133.29(6) . . ?
S2 Zr1 Cu2 46.61(5) . . ?
S8 Zr1 Cu2 75.28(5) 1_455 . ?
S8 Zr1 Cu2 45.17(5) 2_665 . ?
Cu3 Zr1 Cu2 137.38(5) . . ?
Cu2 Zr1 Cu2 102.26(4) 2_565 . ?
Cu4 Zr1 Cu2 76.65(4) 2_666 . ?
S1 Zr1 Sr3 46.17(5) . 1_455 ?
S6 Zr1 Sr3 133.70(5) . 1_455 ?
S3 Zr1 Sr3 72.33(5) . 1_455 ?
S2 Zr1 Sr3 107.48(5) . 1_455 ?
S8 Zr1 Sr3 53.94(5) 1_455 1_455 ?
S8 Zr1 Sr3 130.86(6) 2_665 1_455 ?
Cu3 Zr1 Sr3 84.92(4) . 1_455 ?
Cu2 Zr1 Sr3 57.03(4) 2_565 1_455 ?
Cu4 Zr1 Sr3 123.79(4) 2_666 1_455 ?
Cu2 Zr1 Sr3 125.78(4) . 1_455 ?
S1 Zr1 Sr2 132.61(6) . 2_666 ?
S6 Zr1 Sr2 44.96(5) . 2_666 ?
S3 Zr1 Sr2 107.54(6) . 2_666 ?
S2 Zr1 Sr2 72.65(5) . 2_666 ?
S8 Zr1 Sr2 127.41(5) 1_455 2_666 ?
S8 Zr1 Sr2 50.42(5) 2_665 2_666 ?
Cu3 Zr1 Sr2 93.70(4) . 2_666 ?
Cu2 Zr1 Sr2 123.95(4) 2_565 2_666 ?
Cu4 Zr1 Sr2 55.26(4) 2_666 2_666 ?
Cu2 Zr1 Sr2 55.34(3) . 2_666 ?
Sr3 Zr1 Sr2 178.62(2) 1_455 2_666 ?
S9 Zr2 S7 96.79(7) 1_455 . ?
S9 Zr2 S4 91.61(7) 1_455 . ?
S7 Zr2 S4 94.37(7) . . ?
S9 Zr2 S5 95.18(7) 1_455 1_545 ?
S7 Zr2 S5 88.10(7) . 1_545 ?
S4 Zr2 S5 172.45(6) . 1_545 ?
S9 Zr2 S2 86.36(7) 1_455 1_545 ?
S7 Zr2 S2 176.61(6) . 1_545 ?
S4 Zr2 S2 86.78(7) . 1_545 ?
S5 Zr2 S2 90.37(7) 1_545 1_545 ?
S9 Zr2 S4 173.36(7) 1_455 2_656 ?
S7 Zr2 S4 88.17(7) . 2_656 ?
S4 Zr2 S4 83.59(6) . 2_656 ?
S5 Zr2 S4 89.37(7) 1_545 2_656 ?
S2 Zr2 S4 88.79(7) 1_545 2_656 ?
S9 Zr2 Cu1 48.19(6) 1_455 . ?
S7 Zr2 Cu1 82.14(7) . . ?
S4 Zr2 Cu1 138.29(5) . . ?
S5 Zr2 Cu1 49.11(5) 1_545 . ?
S2 Zr2 Cu1 99.13(7) 1_545 . ?
S4 Zr2 Cu1 137.38(6) 2_656 . ?
S9 Zr2 Cu4 102.18(6) 1_455 . ?
S7 Zr2 Cu4 47.69(6) . . ?
S4 Zr2 Cu4 47.26(5) . . ?
S5 Zr2 Cu4 133.67(5) 1_545 . ?
S2 Zr2 Cu4 132.90(6) 1_545 . ?
S4 Zr2 Cu4 77.91(6) 2_656 . ?
Cu1 Zr2 Cu4 121.17(5) . . ?
S9 Zr2 Cu2 79.32(6) 1_455 1_545 ?
S7 Zr2 Cu2 132.48(6) . 1_545 ?
S4 Zr2 Cu2 132.82(5) . 1_545 ?
S5 Zr2 Cu2 45.97(5) 1_545 1_545 ?
S2 Zr2 Cu2 46.81(6) 1_545 1_545 ?
S4 Zr2 Cu2 100.58(6) 2_656 1_545 ?
Cu1 Zr2 Cu2 59.94(4) . 1_545 ?
Cu4 Zr2 Cu2 178.50(4) . 1_545 ?
S9 Zr2 Cu4 129.92(6) 1_455 2_656 ?
S7 Zr2 Cu4 131.85(6) . 2_656 ?
S4 Zr2 Cu4 75.80(5) . 2_656 ?
S5 Zr2 Cu4 97.25(5) 1_545 2_656 ?
S2 Zr2 Cu4 45.40(5) 1_545 2_656 ?
S4 Zr2 Cu4 44.37(5) 2_656 2_656 ?
Cu1 Zr2 Cu4 135.24(5) . 2_656 ?
Cu4 Zr2 Cu4 103.35(4) . 2_656 ?
Cu2 Zr2 Cu4 75.47(4) 1_545 2_656 ?
S9 Zr2 Sr1 47.38(5) 1_455 . ?
S7 Zr2 Sr1 73.15(5) . . ?
S4 Zr2 Sr1 54.30(5) . . ?
S5 Zr2 Sr1 133.21(5) 1_545 . ?
S2 Zr2 Sr1 110.04(5) 1_545 . ?
S4 Zr2 Sr1 130.97(5) 2_656 . ?
Cu1 Zr2 Sr1 85.42(4) . . ?
Cu4 Zr2 Sr1 55.80(3) . . ?
Cu2 Zr2 Sr1 125.65(4) 1_545 . ?
Cu4 Zr2 Sr1 127.35(3) 2_656 . ?
S9 Zr2 Sr2 133.48(6) 1_455 2_656 ?
S7 Zr2 Sr2 103.31(5) . 2_656 ?
S4 Zr2 Sr2 127.41(5) . 2_656 ?
S5 Zr2 Sr2 45.05(5) 1_545 2_656 ?
S2 Zr2 Sr2 73.52(5) 1_545 2_656 ?
S4 Zr2 Sr2 48.70(5) 2_656 2_656 ?
Cu1 Zr2 Sr2 93.46(4) . 2_656 ?
Cu4 Zr2 Sr2 122.39(4) . 2_656 ?
Cu2 Zr2 Sr2 56.19(3) 1_545 2_656 ?
Cu4 Zr2 Sr2 55.50(3) 2_656 2_656 ?
Sr1 Zr2 Sr2 176.40(2) . 2_656 ?
S9 Cu1 S3 127.35(9) 1_455 . ?
S9 Cu1 S5 112.38(8) 1_455 1_545 ?
S3 Cu1 S5 111.83(9) . 1_545 ?
S9 Cu1 Cu1 114.83(9) 1_455 2 ?
S3 Cu1 Cu1 78.48(8) . 2 ?
S5 Cu1 Cu1 105.46(9) 1_545 2 ?
S9 Cu1 Zr2 56.15(6) 1_455 . ?
S3 Cu1 Zr2 136.42(9) . . ?
S5 Cu1 Zr2 59.14(6) 1_545 . ?
Cu1 Cu1 Zr2 144.05(8) 2 . ?
S9 Cu1 Cu2 86.20(7) 1_455 1_545 ?
S3 Cu1 Cu2 145.75(8) . 1_545 ?
S5 Cu1 Cu2 49.07(6) 1_545 1_545 ?
Cu1 Cu1 Cu2 80.83(7) 2 1_545 ?
Zr2 Cu1 Cu2 64.57(5) . 1_545 ?
S9 Cu1 Sr3 128.18(8) 1_455 . ?
S3 Cu1 Sr3 60.93(7) . . ?
S5 Cu1 Sr3 57.39(6) 1_545 . ?
Cu1 Cu1 Sr3 116.76(7) 2 . ?
Zr2 Cu1 Sr3 83.75(5) . . ?
Cu2 Cu1 Sr3 106.30(5) 1_545 . ?
S9 Cu1 Sr3 56.35(6) 1_455 1_455 ?
S3 Cu1 Sr3 78.82(6) . 1_455 ?
S5 Cu1 Sr3 168.61(6) 1_545 1_455 ?
Cu1 Cu1 Sr3 80.09(6) 2 1_455 ?
Zr2 Cu1 Sr3 110.56(4) . 1_455 ?
Cu2 Cu1 Sr3 123.87(5) 1_545 1_455 ?
Sr3 Cu1 Sr3 129.42(5) . 1_455 ?
S8 Cu2 S5 107.53(8) 2_665 . ?
S8 Cu2 S3 108.44(9) 2_665 2_565 ?
S5 Cu2 S3 112.56(8) . 2_565 ?
S8 Cu2 S2 107.24(8) 2_665 . ?
S5 Cu2 S2 106.15(9) . . ?
S3 Cu2 S2 114.59(8) 2_565 . ?
S8 Cu2 Cu1 146.90(7) 2_665 1_565 ?
S5 Cu2 Cu1 48.68(6) . 1_565 ?
S3 Cu2 Cu1 71.14(7) 2_565 1_565 ?
S2 Cu2 Cu1 102.31(6) . 1_565 ?
S8 Cu2 Zr1 56.05(6) 2_665 2_565 ?
S5 Cu2 Zr1 136.00(7) . 2_565 ?
S3 Cu2 Zr1 53.66(6) 2_565 2_565 ?
S2 Cu2 Zr1 117.58(6) . 2_565 ?
Cu1 Cu2 Zr1 120.86(5) 1_565 2_565 ?
S8 Cu2 Zr2 135.63(7) 2_665 1_565 ?
S5 Cu2 Zr2 54.26(6) . 1_565 ?
S3 Cu2 Zr2 115.92(7) 2_565 1_565 ?
S2 Cu2 Zr2 55.11(5) . 1_565 ?
Cu1 Cu2 Zr2 55.49(4) 1_565 1_565 ?
Zr1 Cu2 Zr2 165.80(4) 2_565 1_565 ?
S8 Cu2 Zr1 54.66(5) 2_665 . ?
S5 Cu2 Zr1 129.50(7) . . ?
S3 Cu2 Zr1 117.91(7) 2_565 . ?
S2 Cu2 Zr1 53.93(5) . . ?
Cu1 Cu2 Zr1 156.15(5) 1_565 . ?
Zr1 Cu2 Zr1 77.74(4) 2_565 . ?
Zr2 Cu2 Zr1 102.62(4) 1_565 . ?
S8 Cu2 Sr2 124.06(6) 2_665 2_566 ?
S5 Cu2 Sr2 128.24(6) . 2_566 ?
S3 Cu2 Sr2 57.25(6) 2_565 2_566 ?
S2 Cu2 Sr2 57.34(6) . 2_566 ?
Cu1 Cu2 Sr2 84.59(4) 1_565 2_566 ?
Zr1 Cu2 Sr2 82.71(4) 2_565 2_566 ?
Zr2 Cu2 Sr2 83.24(5) 1_565 2_566 ?
Zr1 Cu2 Sr2 83.24(4) . 2_566 ?
S8 Cu2 Sr3 64.69(6) 2_665 2_665 ?
S5 Cu2 Sr3 61.99(6) . 2_665 ?
S3 Cu2 Sr3 85.80(6) 2_565 2_665 ?
S2 Cu2 Sr3 159.57(7) . 2_665 ?
Cu1 Cu2 Sr3 82.46(4) 1_565 2_665 ?
Zr1 Cu2 Sr3 74.74(4) 2_565 2_665 ?
Zr2 Cu2 Sr3 116.23(4) 1_565 2_665 ?
Zr1 Cu2 Sr3 118.93(4) . 2_665 ?
Sr2 Cu2 Sr3 143.05(5) 2_566 2_665 ?
S8 Cu2 Sr2 62.88(6) 2_665 2_666 ?
S5 Cu2 Sr2 55.50(6) . 2_666 ?
S3 Cu2 Sr2 156.24(7) 2_565 2_666 ?
S2 Cu2 Sr2 89.12(7) . 2_666 ?
Cu1 Cu2 Sr2 103.59(5) 1_565 2_666 ?
Zr1 Cu2 Sr2 117.91(5) 2_565 2_666 ?
Zr2 Cu2 Sr2 75.55(5) 1_565 2_666 ?
Zr1 Cu2 Sr2 76.53(4) . 2_666 ?
Sr2 Cu2 Sr2 146.44(5) 2_566 2_666 ?
Sr3 Cu2 Sr2 70.47(3) 2_665 2_666 ?
S7 Cu3 S1 130.29(9) . . ?
S7 Cu3 S6 112.03(8) . . ?
S1 Cu3 S6 111.17(8) . . ?
S7 Cu3 Cu3 80.74(8) . 2_666 ?
S1 Cu3 Cu3 110.95(9) . 2_666 ?
S6 Cu3 Cu3 104.24(9) . 2_666 ?
S7 Cu3 Zr1 139.07(8) . . ?
S1 Cu3 Zr1 57.15(6) . . ?
S6 Cu3 Zr1 57.20(6) . . ?
Cu3 Cu3 Zr1 138.63(7) 2_666 . ?
S7 Cu3 Sr3 57.62(6) . . ?
S1 Cu3 Sr3 128.20(8) . . ?
S6 Cu3 Sr3 63.19(6) . . ?
Cu3 Cu3 Sr3 120.44(6) 2_666 . ?
Zr1 Cu3 Sr3 86.05(4) . . ?
S7 Cu3 Sr1 82.17(6) . . ?
S1 Cu3 Sr1 55.37(6) . . ?
S6 Cu3 Sr1 165.71(6) . . ?
Cu3 Cu3 Sr1 78.90(6) 2_666 . ?
Zr1 Cu3 Sr1 111.22(4) . . ?
Sr3 Cu3 Sr1 127.59(4) . . ?
S4 Cu4 S7 108.66(9) . . ?
S4 Cu4 S6 107.91(8) . 2_666 ?
S7 Cu4 S6 116.87(8) . 2_666 ?
S4 Cu4 S2 106.75(8) . 2_666 ?
S7 Cu4 S2 111.82(8) . 2_666 ?
S6 Cu4 S2 104.31(9) 2_666 2_666 ?
S4 Cu4 Zr2 55.25(6) . . ?
S7 Cu4 Zr2 54.16(6) . . ?
S6 Cu4 Zr2 138.41(7) 2_666 . ?
S2 Cu4 Zr2 116.73(7) 2_666 . ?
S4 Cu4 Zr1 134.41(7) . 2_666 ?
S7 Cu4 Zr1 116.89(6) . 2_666 ?
S6 Cu4 Zr1 52.68(6) 2_666 2_666 ?
S2 Cu4 Zr1 54.78(6) 2_666 2_666 ?
Zr2 Cu4 Zr1 166.67(4) . 2_666 ?
S4 Cu4 Zr2 54.45(5) . 2_656 ?
S7 Cu4 Zr2 115.20(7) . 2_656 ?
S6 Cu4 Zr2 127.93(7) 2_666 2_656 ?
S2 Cu4 Zr2 53.65(6) 2_666 2_656 ?
Zr2 Cu4 Zr2 76.65(4) . 2_656 ?
Zr1 Cu4 Zr2 101.67(5) 2_666 2_656 ?
S4 Cu4 Sr1 66.29(6) . . ?
S7 Cu4 Sr1 88.49(7) . . ?
S6 Cu4 Sr1 62.59(6) 2_666 . ?
S2 Cu4 Sr1 159.61(7) 2_666 . ?
Zr2 Cu4 Sr1 76.13(5) . . ?
Zr1 Cu4 Sr1 115.22(5) 2_666 . ?
Zr2 Cu4 Sr1 120.29(4) 2_656 . ?
S4 Cu4 Sr2 59.94(6) . . ?
S7 Cu4 Sr2 158.30(7) . . ?
S6 Cu4 Sr2 57.04(6) 2_666 . ?
S2 Cu4 Sr2 89.68(6) 2_666 . ?
Zr2 Cu4 Sr2 114.39(4) . . ?
Zr1 Cu4 Sr2 77.33(4) 2_666 . ?
Zr2 Cu4 Sr2 74.69(4) 2_656 . ?
Sr1 Cu4 Sr2 70.15(3) . . ?
S4 Cu4 Sr1 128.26(6) . 1_655 ?
S7 Cu4 Sr1 55.58(6) . 1_655 ?
S6 Cu4 Sr1 123.33(7) 2_666 1_655 ?
S2 Cu4 Sr1 56.59(5) 2_666 1_655 ?
Zr2 Cu4 Sr1 86.93(5) . 1_655 ?
Zr1 Cu4 Sr1 79.75(4) 2_666 1_655 ?
Zr2 Cu4 Sr1 85.98(4) 2_656 1_655 ?
Sr1 Cu4 Sr1 143.21(5) . 1_655 ?
Sr2 Cu4 Sr1 146.10(5) . 1_655 ?
Cu3 S1 Zr1 74.62(7) . . ?
Cu3 S1 Sr3 133.58(9) . 1_455 ?
Zr1 S1 Sr3 95.21(7) . 1_455 ?
Cu3 S1 Sr1 111.94(9) . 2_566 ?
Zr1 S1 Sr1 102.81(7) . 2_566 ?
Sr3 S1 Sr1 114.48(7) 1_455 2_566 ?
Cu3 S1 Sr1 87.69(7) . . ?
Zr1 S1 Sr1 157.41(8) . . ?
Sr3 S1 Sr1 86.81(6) 1_455 . ?
Sr1 S1 Sr1 96.71(6) 2_566 . ?
Cu4 S2 Cu2 113.26(8) 2_666 . ?
Cu4 S2 Zr1 78.30(7) 2_666 . ?
Cu2 S2 Zr1 79.46(7) . . ?
Cu4 S2 Zr2 80.95(7) 2_666 1_565 ?
Cu2 S2 Zr2 78.08(7) . 1_565 ?
Zr1 S2 Zr2 140.14(7) . 1_565 ?
Cu4 S2 Sr2 166.77(9) 2_666 2_566 ?
Cu2 S2 Sr2 79.96(8) . 2_566 ?
Zr1 S2 Sr2 104.64(8) . 2_566 ?
Zr2 S2 Sr2 103.32(7) 1_565 2_566 ?
Cu4 S2 Sr1 83.22(7) 2_666 2_566 ?
Cu2 S2 Sr1 162.78(9) . 2_566 ?
Zr1 S2 Sr1 100.09(6) . 2_566 ?
Zr2 S2 Sr1 110.82(7) 1_565 2_566 ?
Sr2 S2 Sr1 83.56(5) 2_566 2_566 ?
Cu1 S3 Cu2 110.69(9) . 2_565 ?
Cu1 S3 Zr1 122.84(9) . . ?
Cu2 S3 Zr1 79.05(7) 2_565 . ?
Cu1 S3 Sr2 132.66(9) . 1_554 ?
Cu2 S3 Sr2 80.73(7) 2_565 1_554 ?
Zr1 S3 Sr2 104.26(7) . 1_554 ?
Cu1 S3 Sr3 80.35(7) . . ?
Cu2 S3 Sr3 164.80(9) 2_565 . ?
Zr1 S3 Sr3 104.18(8) . . ?
Sr2 S3 Sr3 84.09(6) 1_554 . ?
Cu4 S4 Zr2 77.49(7) . . ?
Cu4 S4 Zr2 81.18(7) . 2_656 ?
Zr2 S4 Zr2 96.41(6) . 2_656 ?
Cu4 S4 Sr2 79.84(7) . . ?
Zr2 S4 Sr2 154.90(7) . . ?
Zr2 S4 Sr2 90.60(7) 2_656 . ?
Cu4 S4 Sr1 73.30(6) . . ?
Zr2 S4 Sr1 85.67(6) . . ?
Zr2 S4 Sr1 153.32(7) 2_656 . ?
Sr2 S4 Sr1 77.58(5) . . ?
Cu4 S4 Sr1 171.52(7) . 2_556 ?
Zr2 S4 Sr1 97.16(7) . 2_556 ?
Zr2 S4 Sr1 93.01(6) 2_656 2_556 ?
Sr2 S4 Sr1 106.54(6) . 2_556 ?
Sr1 S4 Sr1 113.18(6) . 2_556 ?
Cu1 S5 Cu2 82.25(8) 1_565 . ?
Cu1 S5 Zr2 71.75(7) 1_565 1_565 ?
Cu2 S5 Zr2 79.77(7) . 1_565 ?
Cu1 S5 Sr2 162.68(8) 1_565 2_666 ?
Cu2 S5 Sr2 83.79(6) . 2_666 ?
Zr2 S5 Sr2 95.73(6) 1_565 2_666 ?
Cu1 S5 Sr3 82.28(7) 1_565 1_565 ?
Cu2 S5 Sr3 163.71(9) . 1_565 ?
Zr2 S5 Sr3 100.14(7) 1_565 1_565 ?
Sr2 S5 Sr3 112.33(7) 2_666 1_565 ?
Cu1 S5 Sr3 103.44(8) 1_565 2_665 ?
Cu2 S5 Sr3 77.67(7) . 2_665 ?
Zr2 S5 Sr3 157.38(7) 1_565 2_665 ?
Sr2 S5 Sr3 83.44(6) 2_666 2_665 ?
Sr3 S5 Sr3 101.05(6) 1_565 2_665 ?
Cu3 S6 Cu4 83.30(8) . 2_666 ?
Cu3 S6 Zr1 73.18(7) . . ?
Cu4 S6 Zr1 80.60(7) 2_666 . ?
Cu3 S6 Sr2 163.99(9) . 2_666 ?
Cu4 S6 Sr2 82.05(7) 2_666 2_666 ?
Zr1 S6 Sr2 98.00(7) . 2_666 ?
Cu3 S6 Sr1 101.20(8) . 2_666 ?
Cu4 S6 Sr1 75.98(7) 2_666 2_666 ?
Zr1 S6 Sr1 156.43(8) . 2_666 ?
Sr2 S6 Sr1 81.46(6) 2_666 2_666 ?
Cu3 S6 Sr3 78.55(7) . . ?
Cu4 S6 Sr3 160.99(8) 2_666 . ?
Zr1 S6 Sr3 99.32(7) . . ?
Sr2 S6 Sr3 116.59(7) 2_666 . ?
Sr1 S6 Sr3 101.95(6) 2_666 . ?
Cu3 S7 Cu4 107.21(9) . . ?
Cu3 S7 Zr2 118.78(9) . . ?
Cu4 S7 Zr2 78.15(7) . . ?
Cu3 S7 Sr1 128.48(8) . 1_655 ?
Cu4 S7 Sr1 84.78(7) . 1_655 ?
Zr2 S7 Sr1 112.68(8) . 1_655 ?
Cu3 S7 Sr3 84.73(7) . . ?
Cu4 S7 Sr3 167.54(9) . . ?
Zr2 S7 Sr3 99.49(8) . . ?
Sr1 S7 Sr3 84.90(6) 1_655 . ?
Cu2 S8 Zr1 77.65(7) 2_665 1_655 ?
Cu2 S8 Zr1 80.17(7) 2_665 2_665 ?
Zr1 S8 Zr1 96.95(6) 1_655 2_665 ?
Cu2 S8 Sr2 77.60(7) 2_665 1_554 ?
Zr1 S8 Sr2 152.59(7) 1_655 1_554 ?
Zr1 S8 Sr2 90.24(7) 2_665 1_554 ?
Cu2 S8 Sr2 170.93(8) 2_665 2_666 ?
Zr1 S8 Sr2 96.36(7) 1_655 2_666 ?
Zr1 S8 Sr2 93.96(6) 2_665 2_666 ?
Sr2 S8 Sr2 109.54(6) 1_554 2_666 ?
Cu2 S8 Sr3 75.70(6) 2_665 . ?
Zr1 S8 Sr3 85.19(6) 1_655 . ?
Zr1 S8 Sr3 154.74(7) 2_665 . ?
Sr2 S8 Sr3 77.47(5) 1_554 . ?
Sr2 S8 Sr3 110.88(6) 2_666 . ?
Cu1 S9 Zr2 75.66(7) 1_655 1_655 ?
Cu1 S9 Sr1 132.34(9) 1_655 1_655 ?
Zr2 S9 Sr1 94.43(7) 1_655 1_655 ?
Cu1 S9 Sr2 105.64(8) 1_655 2_656 ?
Zr2 S9 Sr2 100.40(7) 1_655 2_656 ?
Sr1 S9 Sr2 122.02(7) 1_655 2_656 ?
Cu1 S9 Sr3 88.29(7) 1_655 . ?
Zr2 S9 Sr3 156.45(8) 1_655 . ?
Sr1 S9 Sr3 83.63(6) 1_655 . ?
Sr2 S9 Sr3 100.47(6) 2_656 . ?


_refine_diff_density_max         7.205
_refine_diff_density_min         -2.127
_refine_diff_density_rms         0.416



####################################################################### 
# 
# 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_Sr3Zr2Cu4Se9
_database_code_depnum_ccdc_archive 'CCDC 2390676'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cu3.99 Se9 Sr3 Zr2'
_chemical_formula_weight         1409.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_vrf_PLAT097_Sr3Zr2Cu4Se9        
;
PROBLEM: Large Reported Max. (Positive) Residual Density 6.21 eA-3
RESPONSE: The residual electron densities of 6.21 eA-3 are
not alarming given that the structure contains heavy X-ray absorbing
elements, such as Sr, Zr, Cu, and Se. The residual electron 
density near heavy atoms could be an artifact due to the 
limitation of absorption corrections. The observed electron densities
are not much when compared with the 111.7 eA-3 peak of Sr2.
;

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.9779(14)
_cell_length_b                   10.685(2)
_cell_length_c                   12.302(3)
_cell_angle_alpha                109.18(3)
_cell_angle_beta                 105.38(3)
_cell_angle_gamma                96.56(3)
_cell_volume                     814.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4866
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      30.6

_exptl_crystal_description       irregular
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.745
_exptl_crystal_F_000             1231
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    36.133
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.172047
_exptl_absorpt_correction_T_max  0.433003
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   SADABS-2016/2
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4866
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.200
_diffrn_reflns_theta_max         30.576
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4866
_reflns_number_gt                3560
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+27.2292P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00083(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4866
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Sr1 Sr 0.0177(2) 0.27479(12) 0.51116(12) 0.0174(2) Uani 1 1 d . . . . .
Sr2 Sr 0.31795(18) 0.25042(11) 0.83624(12) 0.0152(2) Uani 1 1 d . . . . .
Sr3 Sr 0.65367(18) 0.23153(12) 0.15746(12) 0.0167(2) Uani 1 1 d . . . . .
Zr1 Zr 0.16735(17) 0.48749(11) 0.16345(10) 0.0121(2) Uani 1 1 d . . . . .
Zr2 Zr 0.34375(17) 0.01636(10) 0.33885(11) 0.0109(2) Uani 1 1 d . . . . .
Cu1 Cu 0.0897(5) 0.0033(4) 0.0892(3) 0.0359(11) Uani 0.598(8) 1 d . . . . .
Cu2 Cu 0.1397(3) 0.75482(16) 0.0801(2) 0.0232(4) Uani 1 1 d . . . . .
Cu3 Cu 0.2026(3) 0.24998(17) 0.2635(2) 0.0180(6) Uani 0.856(7) 1 d . . . . .
Cu4 Cu 0.4123(6) 0.4937(4) 0.4138(4) 0.0331(12) Uani 0.532(8) 1 d . . . . .
Cu5 Cu 0.5365(3) 0.25604(15) 0.59738(18) 0.0184(3) Uani 1 1 d . . . . .
Se1 Se 0.04509(19) 0.43898(11) 0.33654(11) 0.0113(3) Uani 1 1 d . . . . .
Se2 Se 0.13032(17) 0.75022(10) 0.27656(12) 0.0096(2) Uani 1 1 d . . . . .
Se3 Se 0.18345(19) 0.22670(11) 0.05191(12) 0.0123(2) Uani 1 1 d . . . . .
Se4 Se 0.29579(17) 0.05392(11) 0.56151(11) 0.0107(2) Uani 1 1 d . . . . .
Se5 Se 0.41581(19) 0.94635(11) 0.12416(11) 0.0121(3) Uani 1 1 d . . . . .
Se6 Se 0.54698(18) 0.27205(12) 0.40371(12) 0.0124(2) Uani 1 1 d . . . . .
Se7 Se 0.56281(18) 0.54850(12) 0.27712(11) 0.0124(3) Uani 1 1 d . . . . .
Se8 Se 0.76031(17) 0.44678(11) 0.02464(11) 0.0107(2) Uani 1 1 d . . . . .
Se9 Se 0.97614(18) 0.05929(12) 0.26244(11) 0.0120(3) 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
Sr1 Se9 3.081(2) 1_455 ?
Sr1 Se2 3.1280(19) 2_566 ?
Sr1 Se1 3.1674(19) 2_566 ?
Sr1 Se6 3.192(2) 1_455 ?
Sr1 Se1 3.2166(19) . ?
Sr1 Se7 3.222(2) 2_666 ?
Sr1 Se4 3.3299(19) . ?
Sr1 Cu5 3.541(2) . ?
Sr1 Cu3 3.556(3) . ?
Sr1 Se4 3.614(2) 2_556 ?
Sr1 Cu5 3.784(2) 1_455 ?
Sr1 Sr2 4.101(2) . ?
Sr2 Se5 3.0322(18) 2_666 ?
Sr2 Se2 3.0655(19) 2_566 ?
Sr2 Se7 3.0707(19) 2_666 ?
Sr2 Se3 3.1133(19) 1_556 ?
Sr2 Se8 3.291(2) 1_556 ?
Sr2 Se4 3.293(2) . ?
Sr2 Se8 3.3100(19) 2_666 ?
Sr2 Se9 3.335(2) 2_656 ?
Sr2 Cu2 3.606(2) 2_566 ?
Sr2 Cu2 3.661(2) 2_666 ?
Sr2 Cu5 3.665(2) . ?
Sr3 Se1 3.073(2) 1_655 ?
Sr3 Se5 3.142(2) 1_545 ?
Sr3 Se3 3.180(2) . ?
Sr3 Se6 3.214(2) . ?
Sr3 Se5 3.228(2) 2_665 ?
Sr3 Se9 3.329(2) . ?
Sr3 Se8 3.3520(19) . ?
Sr3 Se7 3.4277(19) . ?
Sr3 Cu2 3.621(2) 2_665 ?
Sr3 Cu3 3.663(3) 1_655 ?
Sr3 Cu3 3.715(2) . ?
Zr1 Se7 2.6342(19) . ?
Zr1 Se1 2.6681(18) . ?
Zr1 Se3 2.7021(17) . ?
Zr1 Se2 2.7701(17) . ?
Zr1 Se8 2.7765(18) 2_665 ?
Zr1 Se8 2.7982(19) 1_455 ?
Zr1 Cu4 3.076(4) . ?
Zr1 Cu3 3.170(2) . ?
Zr1 Cu2 3.241(3) 2_565 ?
Zr1 Cu5 3.259(3) 2_666 ?
Zr1 Cu2 3.345(2) . ?
Zr2 Se9 2.6358(17) 1_455 ?
Zr2 Se6 2.6821(18) . ?
Zr2 Se5 2.6982(18) 1_545 ?
Zr2 Se4 2.7515(18) . ?
Zr2 Se4 2.7919(18) 2_656 ?
Zr2 Se2 2.8083(18) 1_545 ?
Zr2 Cu1 3.061(4) . ?
Zr2 Cu3 3.108(2) . ?
Zr2 Cu5 3.174(3) . ?
Zr2 Cu2 3.288(3) 1_545 ?
Cu1 Cu1 2.193(6) 2 ?
Cu1 Se9 2.386(4) 1_455 ?
Cu1 Se5 2.388(4) 1_545 ?
Cu1 Se3 2.619(4) . ?
Cu1 Se3 2.657(5) 2 ?
Cu1 Cu3 2.661(5) . ?
Cu1 Cu2 2.687(4) 1_545 ?
Cu2 Se8 2.405(2) 2_665 ?
Cu2 Se2 2.451(3) . ?
Cu2 Se5 2.452(2) . ?
Cu2 Se3 2.476(3) 2_565 ?
Cu3 Se9 2.426(2) 1_455 ?
Cu3 Se1 2.436(2) . ?
Cu3 Se6 2.492(3) . ?
Cu3 Se3 2.498(3) . ?
Cu3 Cu4 2.621(5) . ?
Cu4 Cu4 2.101(7) 2_666 ?
Cu4 Se7 2.390(4) . ?
Cu4 Se1 2.411(4) . ?
Cu4 Se6 2.623(4) . ?
Cu4 Se6 2.682(5) 2_666 ?
Cu4 Cu5 2.711(4) 2_666 ?
Cu5 Se4 2.415(2) . ?
Cu5 Se7 2.450(2) 2_666 ?
Cu5 Se2 2.451(2) 2_666 ?
Cu5 Se6 2.463(2) . ?

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
Se9 Sr1 Se2 130.71(6) 1_455 2_566 ?
Se9 Sr1 Se1 149.17(6) 1_455 2_566 ?
Se2 Sr1 Se1 70.96(4) 2_566 2_566 ?
Se9 Sr1 Se6 87.65(6) 1_455 1_455 ?
Se2 Sr1 Se6 80.39(5) 2_566 1_455 ?
Se1 Sr1 Se6 73.66(6) 2_566 1_455 ?
Se9 Sr1 Se1 74.10(5) 1_455 . ?
Se2 Sr1 Se1 147.42(5) 2_566 . ?
Se1 Sr1 Se1 78.61(5) 2_566 . ?
Se6 Sr1 Se1 80.15(5) 1_455 . ?
Se9 Sr1 Se7 126.39(6) 1_455 2_666 ?
Se2 Sr1 Se7 84.98(5) 2_566 2_666 ?
Se1 Sr1 Se7 69.86(5) 2_566 2_666 ?
Se6 Sr1 Se7 143.40(5) 1_455 2_666 ?
Se1 Sr1 Se7 95.45(5) . 2_666 ?
Se9 Sr1 Se4 72.26(5) 1_455 . ?
Se2 Sr1 Se4 84.88(5) 2_566 . ?
Se1 Sr1 Se4 137.41(6) 2_566 . ?
Se6 Sr1 Se4 137.23(5) 1_455 . ?
Se1 Sr1 Se4 126.60(5) . . ?
Se7 Sr1 Se4 73.64(5) 2_666 . ?
Se9 Sr1 Cu5 86.16(6) 1_455 . ?
Se2 Sr1 Cu5 104.53(6) 2_566 . ?
Se1 Sr1 Cu5 111.46(6) 2_566 . ?
Se6 Sr1 Cu5 173.71(6) 1_455 . ?
Se1 Sr1 Cu5 97.08(6) . . ?
Se7 Sr1 Cu5 42.16(4) 2_666 . ?
Se4 Sr1 Cu5 41.01(4) . . ?
Se9 Sr1 Cu3 42.11(4) 1_455 . ?
Se2 Sr1 Cu3 170.68(5) 2_566 . ?
Se1 Sr1 Cu3 118.17(6) 2_566 . ?
Se6 Sr1 Cu3 103.47(6) 1_455 . ?
Se1 Sr1 Cu3 41.77(4) . . ?
Se7 Sr1 Cu3 96.30(6) 2_666 . ?
Se4 Sr1 Cu3 86.63(5) . . ?
Cu5 Sr1 Cu3 71.07(5) . . ?
Se9 Sr1 Se4 64.96(5) 1_455 2_556 ?
Se2 Sr1 Se4 66.06(5) 2_566 2_556 ?
Se1 Sr1 Se4 126.61(5) 2_566 2_556 ?
Se6 Sr1 Se4 69.37(5) 1_455 2_556 ?
Se1 Sr1 Se4 128.95(6) . 2_556 ?
Se7 Sr1 Se4 133.07(6) 2_666 2_556 ?
Se4 Sr1 Se4 67.94(4) . 2_556 ?
Cu5 Sr1 Se4 108.79(5) . 2_556 ?
Cu3 Sr1 Se4 107.06(6) . 2_556 ?
Se9 Sr1 Cu5 114.00(6) 1_455 1_455 ?
Se2 Sr1 Cu5 40.15(5) 2_566 1_455 ?
Se1 Sr1 Cu5 66.08(5) 2_566 1_455 ?
Se6 Sr1 Cu5 40.25(4) 1_455 1_455 ?
Se1 Sr1 Cu5 115.89(5) . 1_455 ?
Se7 Sr1 Cu5 117.58(5) 2_666 1_455 ?
Se4 Sr1 Cu5 115.27(5) . 1_455 ?
Cu5 Sr1 Cu5 144.58(7) . 1_455 ?
Cu3 Sr1 Cu5 143.15(7) . 1_455 ?
Se4 Sr1 Cu5 60.73(4) 2_556 1_455 ?
Se9 Sr1 Sr2 123.26(5) 1_455 . ?
Se2 Sr1 Sr2 47.89(4) 2_566 . ?
Se1 Sr1 Sr2 87.36(5) 2_566 . ?
Se6 Sr1 Sr2 128.28(5) 1_455 . ?
Se1 Sr1 Sr2 143.18(5) . . ?
Se7 Sr1 Sr2 47.75(4) 2_666 . ?
Se4 Sr1 Sr2 51.33(4) . . ?
Cu5 Sr1 Sr2 56.76(5) . . ?
Cu3 Sr1 Sr2 127.59(5) . . ?
Se4 Sr1 Sr2 86.57(5) 2_556 . ?
Cu5 Sr1 Sr2 88.03(5) 1_455 . ?
Se5 Sr2 Se2 139.73(5) 2_666 2_566 ?
Se5 Sr2 Se7 119.85(5) 2_666 2_666 ?
Se2 Sr2 Se7 88.71(5) 2_566 2_666 ?
Se5 Sr2 Se3 86.37(5) 2_666 1_556 ?
Se2 Sr2 Se3 84.53(5) 2_566 1_556 ?
Se7 Sr2 Se3 143.58(5) 2_666 1_556 ?
Se5 Sr2 Se8 75.65(5) 2_666 1_556 ?
Se2 Sr2 Se8 143.53(5) 2_566 1_556 ?
Se7 Sr2 Se8 73.67(5) 2_666 1_556 ?
Se3 Sr2 Se8 91.09(6) 1_556 1_556 ?
Se5 Sr2 Se4 75.05(5) 2_666 . ?
Se2 Sr2 Se4 86.52(6) 2_566 . ?
Se7 Sr2 Se4 76.13(5) 2_666 . ?
Se3 Sr2 Se4 138.72(5) 1_556 . ?
Se8 Sr2 Se4 118.36(5) 1_556 . ?
Se5 Sr2 Se8 142.00(6) 2_666 2_666 ?
Se2 Sr2 Se8 71.83(5) 2_566 2_666 ?
Se7 Sr2 Se8 69.06(4) 2_666 2_666 ?
Se3 Sr2 Se8 74.83(5) 1_556 2_666 ?
Se8 Sr2 Se8 72.09(5) 1_556 2_666 ?
Se4 Sr2 Se8 138.90(6) . 2_666 ?
Se5 Sr2 Se9 70.85(4) 2_666 2_656 ?
Se2 Sr2 Se9 68.97(5) 2_566 2_656 ?
Se7 Sr2 Se9 136.73(6) 2_666 2_656 ?
Se3 Sr2 Se9 72.89(5) 1_556 2_656 ?
Se8 Sr2 Se9 143.47(6) 1_556 2_656 ?
Se4 Sr2 Se9 66.29(5) . 2_656 ?
Se8 Sr2 Se9 130.74(5) 2_666 2_656 ?
Se5 Sr2 Cu2 119.86(6) 2_666 2_566 ?
Se2 Sr2 Cu2 42.15(5) 2_566 2_566 ?
Se7 Sr2 Cu2 120.28(6) 2_666 2_566 ?
Se3 Sr2 Cu2 42.47(5) 1_556 2_566 ?
Se8 Sr2 Cu2 122.36(6) 1_556 2_566 ?
Se4 Sr2 Cu2 119.28(6) . 2_566 ?
Se8 Sr2 Cu2 65.04(5) 2_666 2_566 ?
Se9 Sr2 Cu2 65.97(5) 2_656 2_566 ?
Se5 Sr2 Cu2 41.66(4) 2_666 2_666 ?
Se2 Sr2 Cu2 170.19(6) 2_566 2_666 ?
Se7 Sr2 Cu2 84.44(5) 2_666 2_666 ?
Se3 Sr2 Cu2 105.14(6) 1_556 2_666 ?
Se8 Sr2 Cu2 40.03(4) 1_556 2_666 ?
Se4 Sr2 Cu2 85.04(6) . 2_666 ?
Se8 Sr2 Cu2 111.90(6) 2_666 2_666 ?
Se9 Sr2 Cu2 111.81(5) 2_656 2_666 ?
Cu2 Sr2 Cu2 147.58(8) 2_566 2_666 ?
Se5 Sr2 Cu5 85.67(5) 2_666 . ?
Se2 Sr2 Cu5 102.99(6) 2_566 . ?
Se7 Sr2 Cu5 41.50(4) 2_666 . ?
Se3 Sr2 Cu5 171.75(6) 1_556 . ?
Se8 Sr2 Cu5 84.85(5) 1_556 . ?
Se4 Sr2 Cu5 40.17(4) . . ?
Se8 Sr2 Cu5 110.53(5) 2_666 . ?
Se9 Sr2 Cu5 106.39(5) 2_656 . ?
Cu2 Sr2 Cu5 145.14(7) 2_566 . ?
Cu2 Sr2 Cu5 67.27(5) 2_666 . ?
Se5 Sr2 Sr1 127.15(5) 2_666 . ?
Se2 Sr2 Sr1 49.20(4) 2_566 . ?
Se7 Sr2 Sr1 50.95(4) 2_666 . ?
Se3 Sr2 Sr1 133.72(5) 1_556 . ?
Se8 Sr2 Sr1 124.58(5) 1_556 . ?
Se4 Sr2 Sr1 52.15(4) . . ?
Se8 Sr2 Sr1 88.27(5) 2_666 . ?
Se9 Sr2 Sr1 88.04(5) 2_656 . ?
Cu2 Sr2 Sr1 91.29(5) 2_566 . ?
Cu2 Sr2 Sr1 121.13(6) 2_666 . ?
Cu5 Sr2 Sr1 53.90(4) . . ?
Se1 Sr3 Se5 136.89(6) 1_655 1_545 ?
Se1 Sr3 Se3 137.89(5) 1_655 . ?
Se5 Sr3 Se3 74.03(5) 1_545 . ?
Se1 Sr3 Se6 81.99(5) 1_655 . ?
Se5 Sr3 Se6 73.65(5) 1_545 . ?
Se3 Sr3 Se6 82.92(5) . . ?
Se1 Sr3 Se5 125.52(6) 1_655 2_665 ?
Se5 Sr3 Se5 77.56(6) 1_545 2_665 ?
Se3 Sr3 Se5 82.04(6) . 2_665 ?
Se6 Sr3 Se5 150.22(5) . 2_665 ?
Se1 Sr3 Se9 72.61(5) 1_655 . ?
Se5 Sr3 Se9 69.65(5) 1_545 . ?
Se3 Sr3 Se9 143.46(5) . . ?
Se6 Sr3 Se9 83.19(5) . . ?
Se5 Sr3 Se9 93.93(5) 2_665 . ?
Se1 Sr3 Se8 73.66(5) 1_655 . ?
Se5 Sr3 Se8 147.11(6) 1_545 . ?
Se3 Sr3 Se8 88.84(5) . . ?
Se6 Sr3 Se8 132.86(5) . . ?
Se5 Sr3 Se8 72.31(5) 2_665 . ?
Se9 Sr3 Se8 124.66(5) . . ?
Se1 Sr3 Se7 68.25(5) 1_655 . ?
Se5 Sr3 Se7 130.13(5) 1_545 . ?
Se3 Sr3 Se7 69.64(5) . . ?
Se6 Sr3 Se7 69.06(5) . . ?
Se5 Sr3 Se7 127.91(6) 2_665 . ?
Se9 Sr3 Se7 134.30(6) . . ?
Se8 Sr3 Se7 64.58(4) . . ?
Se1 Sr3 Cu2 86.35(5) 1_655 2_665 ?
Se5 Sr3 Cu2 116.90(6) 1_545 2_665 ?
Se3 Sr3 Cu2 104.66(6) . 2_665 ?
Se6 Sr3 Cu2 168.17(5) . 2_665 ?
Se5 Sr3 Cu2 41.45(4) 2_665 2_665 ?
Se9 Sr3 Cu2 95.30(5) . 2_665 ?
Se8 Sr3 Cu2 40.12(4) . 2_665 ?
Se7 Sr3 Cu2 104.67(5) . 2_665 ?
Se1 Sr3 Cu3 41.23(4) 1_655 1_655 ?
Se5 Sr3 Cu3 109.27(6) 1_545 1_655 ?
Se3 Sr3 Cu3 175.61(6) . 1_655 ?
Se6 Sr3 Cu3 100.71(6) . 1_655 ?
Se5 Sr3 Cu3 95.75(6) 2_665 1_655 ?
Se9 Sr3 Cu3 40.24(4) . 1_655 ?
Se8 Sr3 Cu3 86.87(5) . 1_655 ?
Se7 Sr3 Cu3 109.21(6) . 1_655 ?
Cu2 Sr3 Cu3 71.37(5) 2_665 1_655 ?
Se1 Sr3 Cu3 114.58(6) 1_655 . ?
Se5 Sr3 Cu3 66.81(5) 1_545 . ?
Se3 Sr3 Cu3 41.58(5) . . ?
Se6 Sr3 Cu3 41.37(5) . . ?
Se5 Sr3 Cu3 118.52(6) 2_665 . ?
Se9 Sr3 Cu3 116.24(6) . . ?
Se8 Sr3 Cu3 117.30(5) . . ?
Se7 Sr3 Cu3 63.32(5) . . ?
Cu2 Sr3 Cu3 145.73(7) 2_665 . ?
Cu3 Sr3 Cu3 142.08(8) 1_655 . ?
Se1 Sr3 Sr2 124.59(5) 1_655 1_554 ?
Se5 Sr3 Sr2 98.06(6) 1_545 1_554 ?
Se3 Sr3 Sr2 48.56(4) . 1_554 ?
Se6 Sr3 Sr2 130.34(5) . 1_554 ?
Se5 Sr3 Sr2 46.97(4) 2_665 1_554 ?
Se9 Sr3 Sr2 140.86(5) . 1_554 ?
Se8 Sr3 Sr2 51.15(4) . 1_554 ?
Se7 Sr3 Sr2 82.56(5) . 1_554 ?
Cu2 Sr3 Sr2 56.14(4) 2_665 1_554 ?
Cu3 Sr3 Sr2 127.37(6) 1_655 1_554 ?
Cu3 Sr3 Sr2 89.76(5) . 1_554 ?
Se7 Zr1 Se1 97.74(6) . . ?
Se7 Zr1 Se3 90.15(6) . . ?
Se1 Zr1 Se3 93.95(6) . . ?
Se7 Zr1 Se2 92.46(6) . . ?
Se1 Zr1 Se2 84.41(5) . . ?
Se3 Zr1 Se2 177.08(6) . . ?
Se7 Zr1 Se8 89.73(6) . 2_665 ?
Se1 Zr1 Se8 171.05(6) . 2_665 ?
Se3 Zr1 Se8 90.94(5) . 2_665 ?
Se2 Zr1 Se8 90.38(5) . 2_665 ?
Se7 Zr1 Se8 171.63(6) . 1_455 ?
Se1 Zr1 Se8 89.75(5) . 1_455 ?
Se3 Zr1 Se8 93.07(6) . 1_455 ?
Se2 Zr1 Se8 84.53(6) . 1_455 ?
Se8 Zr1 Se8 82.50(5) 2_665 1_455 ?
Se7 Zr1 Cu4 48.75(8) . . ?
Se1 Zr1 Cu4 49.01(8) . . ?
Se3 Zr1 Cu4 92.03(10) . . ?
Se2 Zr1 Cu4 88.71(10) . . ?
Se8 Zr1 Cu4 138.35(9) 2_665 . ?
Se8 Zr1 Cu4 138.71(9) 1_455 . ?
Se7 Zr1 Cu3 80.08(6) . . ?
Se1 Zr1 Cu3 48.37(5) . . ?
Se3 Zr1 Cu3 49.56(5) . . ?
Se2 Zr1 Cu3 129.70(6) . . ?
Se8 Zr1 Cu3 138.65(6) 2_665 . ?
Se8 Zr1 Cu3 107.84(6) 1_455 . ?
Cu4 Zr1 Cu3 49.59(9) . . ?
Se7 Zr1 Cu2 134.62(6) . 2_565 ?
Se1 Zr1 Cu2 101.72(6) . 2_565 ?
Se3 Zr1 Cu2 48.21(5) . 2_565 ?
Se2 Zr1 Cu2 129.75(6) . 2_565 ?
Se8 Zr1 Cu2 76.08(6) 2_665 2_565 ?
Se8 Zr1 Cu2 46.22(5) 1_455 2_565 ?
Cu4 Zr1 Cu2 132.60(10) . 2_565 ?
Cu3 Zr1 Cu2 83.01(6) . 2_565 ?
Se7 Zr1 Cu5 47.70(5) . 2_666 ?
Se1 Zr1 Cu5 79.70(5) . 2_666 ?
Se3 Zr1 Cu5 134.98(6) . 2_666 ?
Se2 Zr1 Cu5 47.11(5) . 2_666 ?
Se8 Zr1 Cu5 102.03(6) 2_665 2_666 ?
Se8 Zr1 Cu5 131.02(6) 1_455 2_666 ?
Cu4 Zr1 Cu5 50.57(9) . 2_666 ?
Cu3 Zr1 Cu5 100.16(6) . 2_666 ?
Cu2 Zr1 Cu5 176.60(6) 2_565 2_666 ?
Se7 Zr1 Cu2 98.23(6) . . ?
Se1 Zr1 Cu2 128.27(6) . . ?
Se3 Zr1 Cu2 134.74(6) . . ?
Se2 Zr1 Cu2 46.08(5) . . ?
Se8 Zr1 Cu2 45.08(5) 2_665 . ?
Se8 Zr1 Cu2 74.07(6) 1_455 . ?
Cu4 Zr1 Cu2 126.36(10) . . ?
Cu3 Zr1 Cu2 175.57(6) . . ?
Cu2 Zr1 Cu2 100.97(5) 2_565 . ?
Cu5 Zr1 Cu2 75.81(5) 2_666 . ?
Se7 Zr1 Sr3 135.95(5) . 1_455 ?
Se1 Zr1 Sr3 46.54(4) . 1_455 ?
Se3 Zr1 Sr3 71.54(5) . 1_455 ?
Se2 Zr1 Sr3 105.62(5) . 1_455 ?
Se8 Zr1 Sr3 128.94(5) 2_665 1_455 ?
Se8 Zr1 Sr3 52.40(4) 1_455 1_455 ?
Cu4 Zr1 Sr3 91.08(9) . 1_455 ?
Cu3 Zr1 Sr3 57.33(5) . 1_455 ?
Cu2 Zr1 Sr3 56.22(5) 2_565 1_455 ?
Cu5 Zr1 Sr3 124.56(5) 2_666 1_455 ?
Cu2 Zr1 Sr3 123.36(5) . 1_455 ?
Se9 Zr2 Se6 96.40(6) 1_455 . ?
Se9 Zr2 Se5 97.27(6) 1_455 1_545 ?
Se6 Zr2 Se5 90.16(6) . 1_545 ?
Se9 Zr2 Se4 89.26(6) 1_455 . ?
Se6 Zr2 Se4 95.26(6) . . ?
Se5 Zr2 Se4 171.01(6) 1_545 . ?
Se9 Zr2 Se4 170.44(6) 1_455 2_656 ?
Se6 Zr2 Se4 90.51(6) . 2_656 ?
Se5 Zr2 Se4 89.28(5) 1_545 2_656 ?
Se4 Zr2 Se4 83.52(5) . 2_656 ?
Se9 Zr2 Se2 83.60(6) 1_455 1_545 ?
Se6 Zr2 Se2 178.63(6) . 1_545 ?
Se5 Zr2 Se2 91.20(6) 1_545 1_545 ?
Se4 Zr2 Se2 83.38(6) . 1_545 ?
Se4 Zr2 Se2 89.33(5) 2_656 1_545 ?
Se9 Zr2 Cu1 48.83(8) 1_455 . ?
Se6 Zr2 Cu1 93.11(10) . . ?
Se5 Zr2 Cu1 48.49(7) 1_545 . ?
Se4 Zr2 Cu1 137.95(8) . . ?
Se4 Zr2 Cu1 137.57(8) 2_656 . ?
Se2 Zr2 Cu1 87.92(10) 1_545 . ?
Se9 Zr2 Cu3 49.12(5) 1_455 . ?
Se6 Zr2 Cu3 50.33(5) . . ?
Se5 Zr2 Cu3 81.57(6) 1_545 . ?
Se4 Zr2 Cu3 107.40(6) . . ?
Se4 Zr2 Cu3 139.38(6) 2_656 . ?
Se2 Zr2 Cu3 130.09(6) 1_545 . ?
Cu1 Zr2 Cu3 51.11(9) . . ?
Se9 Zr2 Cu5 102.25(6) 1_455 . ?
Se6 Zr2 Cu5 48.87(5) . . ?
Se5 Zr2 Cu5 135.90(6) 1_545 . ?
Se4 Zr2 Cu5 47.44(5) . . ?
Se4 Zr2 Cu5 77.40(6) 2_656 . ?
Se2 Zr2 Cu5 129.79(6) 1_545 . ?
Cu1 Zr2 Cu5 133.18(9) . . ?
Cu3 Zr2 Cu5 82.09(6) . . ?
Se9 Zr2 Cu2 78.59(6) 1_455 1_545 ?
Se6 Zr2 Cu2 134.75(7) . 1_545 ?
Se5 Zr2 Cu2 47.09(5) 1_545 1_545 ?
Se4 Zr2 Cu2 129.21(6) . 1_545 ?
Se4 Zr2 Cu2 101.16(6) 2_656 1_545 ?
Se2 Zr2 Cu2 46.60(5) 1_545 1_545 ?
Cu1 Zr2 Cu2 49.93(9) . 1_545 ?
Cu3 Zr2 Cu2 101.03(6) . 1_545 ?
Cu5 Zr2 Cu2 176.32(6) . 1_545 ?
Se9 Zr2 Sr1 47.43(4) 1_455 . ?
Se6 Zr2 Sr1 72.71(4) . . ?
Se5 Zr2 Sr1 136.11(5) 1_545 . ?
Se4 Zr2 Sr1 52.71(4) . . ?
Se4 Zr2 Sr1 129.71(5) 2_656 . ?
Se2 Zr2 Sr1 106.38(5) 1_545 . ?
Cu1 Zr2 Sr1 91.40(8) . . ?
Cu3 Zr2 Sr1 56.17(5) . . ?
Cu5 Zr2 Sr1 55.60(4) . . ?
Cu2 Zr2 Sr1 124.55(5) 1_545 . ?
Cu1 Cu1 Se9 123.9(2) 2 1_455 ?
Cu1 Cu1 Se5 122.1(2) 2 1_545 ?
Se9 Cu1 Se5 113.97(14) 1_455 1_545 ?
Cu1 Cu1 Se3 66.3(2) 2 . ?
Se9 Cu1 Se3 108.13(15) 1_455 . ?
Se5 Cu1 Se3 98.86(14) 1_545 . ?
Cu1 Cu1 Se3 64.5(2) 2 2 ?
Se9 Cu1 Se3 98.86(14) 1_455 2 ?
Se5 Cu1 Se3 106.64(15) 1_545 2 ?
Se3 Cu1 Se3 130.88(13) . 2 ?
Cu1 Cu1 Cu3 114.0(3) 2 . ?
Se9 Cu1 Cu3 57.14(10) 1_455 . ?
Se5 Cu1 Cu3 97.66(14) 1_545 . ?
Se3 Cu1 Cu3 56.46(11) . . ?
Se3 Cu1 Cu3 151.71(15) 2 . ?
Cu1 Cu1 Cu2 111.2(3) 2 1_545 ?
Se9 Cu1 Cu2 96.32(14) 1_455 1_545 ?
Se5 Cu1 Cu2 57.40(9) 1_545 1_545 ?
Se3 Cu1 Cu2 151.86(15) . 1_545 ?
Se3 Cu1 Cu2 55.21(10) 2 1_545 ?
Cu3 Cu1 Cu2 134.77(14) . 1_545 ?
Cu1 Cu1 Zr2 179.2(3) 2 . ?
Se9 Cu1 Zr2 56.25(8) 1_455 . ?
Se5 Cu1 Zr2 57.79(8) 1_545 . ?
Se3 Cu1 Zr2 112.87(15) . . ?
Se3 Cu1 Zr2 116.25(14) 2 . ?
Cu3 Cu1 Zr2 65.36(10) . . ?
Cu2 Cu1 Zr2 69.43(10) 1_545 . ?
Se8 Cu2 Se2 108.26(9) 2_665 . ?
Se8 Cu2 Se5 106.18(8) 2_665 . ?
Se2 Cu2 Se5 106.76(9) . . ?
Se8 Cu2 Se3 109.74(9) 2_665 2_565 ?
Se2 Cu2 Se3 114.99(8) . 2_565 ?
Se5 Cu2 Se3 110.50(9) . 2_565 ?
Se8 Cu2 Cu1 145.73(12) 2_665 1_565 ?
Se2 Cu2 Cu1 104.96(10) . 1_565 ?
Se5 Cu2 Cu1 55.15(9) . 1_565 ?
Se3 Cu2 Cu1 61.77(10) 2_565 1_565 ?
Se8 Cu2 Zr1 57.14(6) 2_665 2_565 ?
Se2 Cu2 Zr1 117.57(7) . 2_565 ?
Se5 Cu2 Zr1 135.48(9) . 2_565 ?
Se3 Cu2 Zr1 54.44(6) 2_565 2_565 ?
Cu1 Cu2 Zr1 113.12(11) 1_565 2_565 ?
Se8 Cu2 Zr2 135.79(9) 2_665 1_565 ?
Se2 Cu2 Zr2 56.35(5) . 1_565 ?
Se5 Cu2 Zr2 53.72(6) . 1_565 ?
Se3 Cu2 Zr2 114.21(7) 2_565 1_565 ?
Cu1 Cu2 Zr2 60.65(9) 1_565 1_565 ?
Zr1 Cu2 Zr2 165.58(6) 2_565 1_565 ?
Se8 Cu2 Zr1 54.84(5) 2_665 . ?
Se2 Cu2 Zr1 54.49(5) . . ?
Se5 Cu2 Zr1 128.16(8) . . ?
Se3 Cu2 Zr1 121.26(7) 2_565 . ?
Cu1 Cu2 Zr1 159.29(11) 1_565 . ?
Zr1 Cu2 Zr1 79.02(5) 2_565 . ?
Zr2 Cu2 Zr1 103.38(7) 1_565 . ?
Se8 Cu2 Sr2 123.55(7) 2_665 2_566 ?
Se2 Cu2 Sr2 57.06(5) . 2_566 ?
Se5 Cu2 Sr2 130.15(7) . 2_566 ?
Se3 Cu2 Sr2 58.09(5) 2_565 2_566 ?
Cu1 Cu2 Sr2 82.04(9) 1_565 2_566 ?
Zr1 Cu2 Sr2 81.07(6) 2_565 2_566 ?
Zr2 Cu2 Sr2 85.06(6) 1_565 2_566 ?
Zr1 Cu2 Sr2 83.54(5) . 2_566 ?
Se8 Cu2 Sr3 63.92(6) 2_665 2_665 ?
Se2 Cu2 Sr3 159.15(8) . 2_665 ?
Se5 Cu2 Sr3 60.67(6) . 2_665 ?
Se3 Cu2 Sr3 85.71(7) 2_565 2_665 ?
Cu1 Cu2 Sr3 81.98(10) 1_565 2_665 ?
Zr1 Cu2 Sr3 75.71(6) 2_565 2_665 ?
Zr2 Cu2 Sr3 114.36(6) 1_565 2_665 ?
Zr1 Cu2 Sr3 118.08(6) . 2_665 ?
Sr2 Cu2 Sr3 143.76(8) 2_566 2_665 ?
Se8 Cu2 Sr2 61.67(6) 2_665 2_666 ?
Se2 Cu2 Sr2 90.54(8) . 2_666 ?
Se5 Cu2 Sr2 55.30(5) . 2_666 ?
Se3 Cu2 Sr2 154.27(8) 2_565 2_666 ?
Cu1 Cu2 Sr2 110.32(10) 1_565 2_666 ?
Zr1 Cu2 Sr2 117.77(6) 2_565 2_666 ?
Zr2 Cu2 Sr2 76.36(6) 1_565 2_666 ?
Zr1 Cu2 Sr2 75.42(6) . 2_666 ?
Sr2 Cu2 Sr2 147.58(8) 2_566 2_666 ?
Sr3 Cu2 Sr2 68.66(5) 2_665 2_666 ?
Se9 Cu3 Se1 102.70(8) 1_455 . ?
Se9 Cu3 Se6 107.44(9) 1_455 . ?
Se1 Cu3 Se6 113.54(10) . . ?
Se9 Cu3 Se3 110.87(10) 1_455 . ?
Se1 Cu3 Se3 105.45(9) . . ?
Se6 Cu3 Se3 116.06(8) . . ?
Se9 Cu3 Cu4 139.07(13) 1_455 . ?
Se1 Cu3 Cu4 56.81(10) . . ?
Se6 Cu3 Cu4 61.68(10) . . ?
Se3 Cu3 Cu4 108.89(11) . . ?
Se9 Cu3 Cu1 55.72(10) 1_455 . ?
Se1 Cu3 Cu1 137.37(12) . . ?
Se6 Cu3 Cu1 108.29(10) . . ?
Se3 Cu3 Cu1 60.91(10) . . ?
Cu4 Cu3 Cu1 162.46(14) . . ?
Se9 Cu3 Zr2 55.25(5) 1_455 . ?
Se1 Cu3 Zr2 138.57(9) . . ?
Se6 Cu3 Zr2 55.94(6) . . ?
Se3 Cu3 Zr2 114.99(7) . . ?
Cu4 Cu3 Zr2 114.21(12) . . ?
Cu1 Cu3 Zr2 63.54(9) . . ?
Se9 Cu3 Zr1 137.77(9) 1_455 . ?
Se1 Cu3 Zr1 54.97(5) . . ?
Se6 Cu3 Zr1 114.30(8) . . ?
Se3 Cu3 Zr1 55.42(6) . . ?
Cu4 Cu3 Zr1 63.32(9) . . ?
Cu1 Cu3 Zr1 113.58(11) . . ?
Zr2 Cu3 Zr1 164.07(7) . . ?
Se9 Cu3 Sr1 58.42(6) 1_455 . ?
Se1 Cu3 Sr1 61.62(6) . . ?
Se6 Cu3 Sr1 87.15(8) . . ?
Se3 Cu3 Sr1 156.78(9) . . ?
Cu4 Cu3 Sr1 81.02(11) . . ?
Cu1 Cu3 Sr1 114.02(10) . . ?
Zr2 Cu3 Sr1 77.29(6) . . ?
Zr1 Cu3 Sr1 116.52(6) . . ?
Se9 Cu3 Sr3 62.45(6) 1_455 1_455 ?
Se1 Cu3 Sr3 56.27(6) . 1_455 ?
Se6 Cu3 Sr3 159.45(9) . 1_455 ?
Se3 Cu3 Sr3 84.48(8) . 1_455 ?
Cu4 Cu3 Sr3 112.92(11) . 1_455 ?
Cu1 Cu3 Sr3 81.48(10) . 1_455 ?
Zr2 Cu3 Sr3 117.68(6) . 1_455 ?
Zr1 Cu3 Sr3 75.92(6) . 1_455 ?
Sr1 Cu3 Sr3 72.30(5) . 1_455 ?
Se9 Cu3 Sr3 125.77(7) 1_455 . ?
Se1 Cu3 Sr3 131.43(7) . . ?
Se6 Cu3 Sr3 58.47(5) . . ?
Se3 Cu3 Sr3 57.66(6) . . ?
Cu4 Cu3 Sr3 84.23(11) . . ?
Cu1 Cu3 Sr3 78.23(10) . . ?
Zr2 Cu3 Sr3 80.73(5) . . ?
Zr1 Cu3 Sr3 83.35(6) . . ?
Sr1 Cu3 Sr3 145.53(8) . . ?
Sr3 Cu3 Sr3 142.08(8) 1_455 . ?
Cu4 Cu4 Se7 122.3(3) 2_666 . ?
Cu4 Cu4 Se1 125.0(3) 2_666 . ?
Se7 Cu4 Se1 112.57(15) . . ?
Cu4 Cu4 Cu3 115.4(3) 2_666 . ?
Se7 Cu4 Cu3 97.01(16) . . ?
Se1 Cu4 Cu3 57.71(11) . . ?
Cu4 Cu4 Se6 68.2(2) 2_666 . ?
Se7 Cu4 Se6 97.36(15) . . ?
Se1 Cu4 Se6 109.85(16) . . ?
Cu3 Cu4 Se6 56.74(11) . . ?
Cu4 Cu4 Se6 65.2(2) 2_666 2_666 ?
Se7 Cu4 Se6 107.03(16) . 2_666 ?
Se1 Cu4 Se6 96.76(15) . 2_666 ?
Cu3 Cu4 Se6 150.66(17) . 2_666 ?
Se6 Cu4 Se6 133.37(15) . 2_666 ?
Cu4 Cu4 Cu5 109.3(3) 2_666 2_666 ?
Se7 Cu4 Cu5 57.01(10) . 2_666 ?
Se1 Cu4 Cu5 96.46(14) . 2_666 ?
Cu3 Cu4 Cu5 135.31(15) . 2_666 ?
Se6 Cu4 Cu5 149.43(17) . 2_666 ?
Se6 Cu4 Cu5 54.36(10) 2_666 2_666 ?
Cu4 Cu4 Zr1 177.4(3) 2_666 . ?
Se7 Cu4 Zr1 55.94(8) . . ?
Se1 Cu4 Zr1 56.65(9) . . ?
Cu3 Cu4 Zr1 67.09(11) . . ?
Se6 Cu4 Zr1 113.46(16) . . ?
Se6 Cu4 Zr1 113.14(14) 2_666 . ?
Cu5 Cu4 Zr1 68.22(10) 2_666 . ?
Se4 Cu5 Se7 107.64(8) . 2_666 ?
Se4 Cu5 Se2 108.02(9) . 2_666 ?
Se7 Cu5 Se2 105.59(9) 2_666 2_666 ?
Se4 Cu5 Se6 110.76(9) . . ?
Se7 Cu5 Se6 112.35(8) 2_666 . ?
Se2 Cu5 Se6 112.21(7) 2_666 . ?
Se4 Cu5 Cu4 146.25(12) . 2_666 ?
Se7 Cu5 Cu4 54.90(10) 2_666 2_666 ?
Se2 Cu5 Cu4 104.80(11) 2_666 2_666 ?
Se6 Cu5 Cu4 62.24(11) . 2_666 ?
Se4 Cu5 Zr2 57.06(6) . . ?
Se7 Cu5 Zr2 137.79(8) 2_666 . ?
Se2 Cu5 Zr2 116.48(7) 2_666 . ?
Se6 Cu5 Zr2 55.09(5) . . ?
Cu4 Cu5 Zr2 113.61(11) 2_666 . ?
Se4 Cu5 Zr1 135.51(9) . 2_666 ?
Se7 Cu5 Zr1 52.67(5) 2_666 2_666 ?
Se2 Cu5 Zr1 55.91(6) 2_666 2_666 ?
Se6 Cu5 Zr1 113.69(7) . 2_666 ?
Cu4 Cu5 Zr1 61.21(9) 2_666 2_666 ?
Zr2 Cu5 Zr1 165.14(6) . 2_666 ?
Se4 Cu5 Sr1 64.80(6) . . ?
Se7 Cu5 Sr1 61.94(6) 2_666 . ?
Se2 Cu5 Sr1 159.68(8) 2_666 . ?
Se6 Cu5 Sr1 87.93(7) . . ?
Cu4 Cu5 Sr1 81.63(10) 2_666 . ?
Zr2 Cu5 Sr1 76.70(6) . . ?
Zr1 Cu5 Sr1 114.58(6) 2_666 . ?
Se4 Cu5 Sr2 61.58(6) . . ?
Se7 Cu5 Sr2 56.13(5) 2_666 . ?
Se2 Cu5 Sr2 90.44(7) 2_666 . ?
Se6 Cu5 Sr2 157.22(8) . . ?
Cu4 Cu5 Sr2 110.98(10) 2_666 . ?
Zr2 Cu5 Sr2 117.79(6) . . ?
Zr1 Cu5 Sr2 76.38(5) 2_666 . ?
Sr1 Cu5 Sr2 69.34(4) . . ?
Se4 Cu5 Sr1 127.33(6) . 1_655 ?
Se7 Cu5 Sr1 124.68(7) 2_666 1_655 ?
Se2 Cu5 Sr1 55.38(5) 2_666 1_655 ?
Se6 Cu5 Sr1 56.84(5) . 1_655 ?
Cu4 Cu5 Sr1 78.70(10) 2_666 1_655 ?
Zr2 Cu5 Sr1 84.61(6) . 1_655 ?
Zr1 Cu5 Sr1 80.71(5) 2_666 1_655 ?
Sr1 Cu5 Sr1 144.58(7) . 1_655 ?
Sr2 Cu5 Sr1 145.66(7) . 1_655 ?
Cu4 Se1 Cu3 65.47(12) . . ?
Cu4 Se1 Zr1 74.34(10) . . ?
Cu3 Se1 Zr1 76.66(7) . . ?
Cu4 Se1 Sr3 147.61(12) . 1_455 ?
Cu3 Se1 Sr3 82.50(7) . 1_455 ?
Zr1 Se1 Sr3 94.40(5) . 1_455 ?
Cu4 Se1 Sr1 96.76(12) . 2_566 ?
Cu3 Se1 Sr1 161.85(8) . 2_566 ?
Zr1 Se1 Sr1 103.00(5) . 2_566 ?
Sr3 Se1 Sr1 115.48(6) 1_455 2_566 ?
Cu4 Se1 Sr1 91.66(10) . . ?
Cu3 Se1 Sr1 76.60(7) . . ?
Zr1 Se1 Sr1 153.07(5) . . ?
Sr3 Se1 Sr1 85.24(5) 1_455 . ?
Sr1 Se1 Sr1 101.39(5) 2_566 . ?
Cu5 Se2 Cu2 111.75(7) 2_666 . ?
Cu5 Se2 Zr1 76.98(7) 2_666 . ?
Cu2 Se2 Zr1 79.44(6) . . ?
Cu5 Se2 Zr2 79.96(6) 2_666 1_565 ?
Cu2 Se2 Zr2 77.05(7) . 1_565 ?
Zr1 Se2 Zr2 137.84(5) . 1_565 ?
Cu5 Se2 Sr2 167.38(7) 2_666 2_566 ?
Cu2 Se2 Sr2 80.79(7) . 2_566 ?
Zr1 Se2 Sr2 105.04(6) . 2_566 ?
Zr2 Se2 Sr2 105.10(6) 1_565 2_566 ?
Cu5 Se2 Sr1 84.47(7) 2_666 2_566 ?
Cu2 Se2 Sr1 163.35(7) . 2_566 ?
Zr1 Se2 Sr1 101.63(5) . 2_566 ?
Zr2 Se2 Sr1 110.73(6) 1_565 2_566 ?
Sr2 Se2 Sr1 82.92(5) 2_566 2_566 ?
Cu2 Se3 Cu3 117.35(8) 2_565 . ?
Cu2 Se3 Cu1 104.76(10) 2_565 . ?
Cu3 Se3 Cu1 62.63(10) . . ?
Cu2 Se3 Cu1 63.02(9) 2_565 2 ?
Cu3 Se3 Cu1 104.60(10) . 2 ?
Cu1 Se3 Cu1 49.12(13) . 2 ?
Cu2 Se3 Zr1 77.35(7) 2_565 . ?
Cu3 Se3 Zr1 75.02(6) . . ?
Cu1 Se3 Zr1 133.41(10) . . ?
Cu1 Se3 Zr1 135.29(9) 2 . ?
Cu2 Se3 Sr2 79.44(7) 2_565 1_554 ?
Cu3 Se3 Sr2 159.90(7) . 1_554 ?
Cu1 Se3 Sr2 126.54(9) . 1_554 ?
Cu1 Se3 Sr2 92.73(9) 2 1_554 ?
Zr1 Se3 Sr2 99.86(6) . 1_554 ?
Cu2 Se3 Sr3 160.55(7) 2_565 . ?
Cu3 Se3 Sr3 80.76(7) . . ?
Cu1 Se3 Sr3 89.58(9) . . ?
Cu1 Se3 Sr3 121.85(9) 2 . ?
Zr1 Se3 Sr3 102.46(6) . . ?
Sr2 Se3 Sr3 81.46(5) 1_554 . ?
Cu5 Se4 Zr2 75.50(7) . . ?
Cu5 Se4 Zr2 80.90(6) . 2_656 ?
Zr2 Se4 Zr2 96.48(5) . 2_656 ?
Cu5 Se4 Sr2 78.25(7) . . ?
Zr2 Se4 Sr2 151.67(5) . . ?
Zr2 Se4 Sr2 89.69(6) 2_656 . ?
Cu5 Se4 Sr1 74.19(6) . . ?
Zr2 Se4 Sr1 86.19(5) . . ?
Zr2 Se4 Sr1 153.46(5) 2_656 . ?
Sr2 Se4 Sr1 76.52(5) . . ?
Cu5 Se4 Sr1 171.95(6) . 2_556 ?
Zr2 Se4 Sr1 99.42(6) . 2_556 ?
Zr2 Se4 Sr1 93.62(5) 2_656 2_556 ?
Sr2 Se4 Sr1 107.77(5) . 2_556 ?
Sr1 Se4 Sr1 112.06(4) . 2_556 ?
Cu1 Se5 Cu2 67.44(12) 1_565 . ?
Cu1 Se5 Zr2 73.71(9) 1_565 1_565 ?
Cu2 Se5 Zr2 79.19(7) . 1_565 ?
Cu1 Se5 Sr2 150.16(11) 1_565 2_666 ?
Cu2 Se5 Sr2 83.04(6) . 2_666 ?
Zr2 Se5 Sr2 97.24(6) 1_565 2_666 ?
Cu1 Se5 Sr3 94.87(11) 1_565 1_565 ?
Cu2 Se5 Sr3 162.13(7) . 1_565 ?
Zr2 Se5 Sr3 98.77(6) 1_565 1_565 ?
Sr2 Se5 Sr3 114.78(5) 2_666 1_565 ?
Cu1 Se5 Sr3 95.55(10) 1_565 2_665 ?
Cu2 Se5 Sr3 77.88(7) . 2_665 ?
Zr2 Se5 Sr3 156.99(5) 1_565 2_665 ?
Sr2 Se5 Sr3 81.92(5) 2_666 2_665 ?
Sr3 Se5 Sr3 102.44(5) 1_565 2_665 ?
Cu5 Se6 Cu3 112.70(8) . . ?
Cu5 Se6 Cu4 101.52(11) . . ?
Cu3 Se6 Cu4 61.58(10) . . ?
Cu5 Se6 Zr2 76.04(6) . . ?
Cu3 Se6 Zr2 73.73(7) . . ?
Cu4 Se6 Zr2 130.46(10) . . ?
Cu5 Se6 Cu4 63.40(9) . 2_666 ?
Cu3 Se6 Cu4 101.18(10) . 2_666 ?
Cu4 Se6 Cu4 46.63(15) . 2_666 ?
Zr2 Se6 Cu4 133.62(10) . 2_666 ?
Cu5 Se6 Sr1 82.91(7) . 1_655 ?
Cu3 Se6 Sr1 163.34(7) . 1_655 ?
Cu4 Se6 Sr1 122.89(10) . 1_655 ?
Zr2 Se6 Sr1 106.12(6) . 1_655 ?
Cu4 Se6 Sr1 90.88(10) 2_666 1_655 ?
Cu5 Se6 Sr3 162.45(7) . . ?
Cu3 Se6 Sr3 80.16(7) . . ?
Cu4 Se6 Sr3 95.11(10) . . ?
Zr2 Se6 Sr3 97.39(6) . . ?
Cu4 Se6 Sr3 127.75(9) 2_666 . ?
Sr1 Se6 Sr3 83.38(5) 1_655 . ?
Cu4 Se7 Cu5 68.09(12) . 2_666 ?
Cu4 Se7 Zr1 75.31(10) . . ?
Cu5 Se7 Zr1 79.63(7) 2_666 . ?
Cu4 Se7 Sr2 150.33(12) . 2_666 ?
Cu5 Se7 Sr2 82.37(6) 2_666 2_666 ?
Zr1 Se7 Sr2 97.32(6) . 2_666 ?
Cu4 Se7 Sr1 93.72(11) . 2_666 ?
Cu5 Se7 Sr1 75.90(6) 2_666 2_666 ?
Zr1 Se7 Sr1 155.47(6) . 2_666 ?
Sr2 Se7 Sr1 81.30(5) 2_666 2_666 ?
Cu4 Se7 Sr3 94.38(11) . . ?
Cu5 Se7 Sr3 162.41(7) 2_666 . ?
Zr1 Se7 Sr3 97.75(6) . . ?
Sr2 Se7 Sr3 115.21(5) 2_666 . ?
Sr1 Se7 Sr3 105.02(5) 2_666 . ?
Cu2 Se8 Zr1 80.08(7) 2_665 2_665 ?
Cu2 Se8 Zr1 76.64(7) 2_665 1_655 ?
Zr1 Se8 Zr1 97.50(5) 2_665 1_655 ?
Cu2 Se8 Sr2 78.29(7) 2_665 1_554 ?
Zr1 Se8 Sr2 89.65(5) 2_665 1_554 ?
Zr1 Se8 Sr2 152.27(5) 1_655 1_554 ?
Cu2 Se8 Sr2 171.38(6) 2_665 2_666 ?
Zr1 Se8 Sr2 93.78(5) 2_665 2_666 ?
Zr1 Se8 Sr2 98.35(6) 1_655 2_666 ?
Sr2 Se8 Sr2 107.91(5) 1_554 2_666 ?
Cu2 Se8 Sr3 75.96(6) 2_665 . ?
Zr1 Se8 Sr3 154.22(5) 2_665 . ?
Zr1 Se8 Sr3 86.19(5) 1_655 . ?
Sr2 Se8 Sr3 76.36(5) 1_554 . ?
Sr2 Se8 Sr3 111.00(5) 2_666 . ?
Cu1 Se9 Cu3 67.15(12) 1_655 1_655 ?
Cu1 Se9 Zr2 74.92(9) 1_655 1_655 ?
Cu3 Se9 Zr2 75.63(7) 1_655 1_655 ?
Cu1 Se9 Sr1 146.37(12) 1_655 1_655 ?
Cu3 Se9 Sr1 79.47(7) 1_655 1_655 ?
Zr2 Se9 Sr1 93.53(6) 1_655 1_655 ?
Cu1 Se9 Sr3 93.01(9) 1_655 . ?
Cu3 Se9 Sr3 77.31(6) 1_655 . ?
Zr2 Se9 Sr3 152.88(6) 1_655 . ?
Sr1 Se9 Sr3 83.19(5) 1_655 . ?
Cu1 Se9 Sr2 92.60(12) 1_655 2_656 ?
Cu3 Se9 Sr2 159.61(8) 1_655 2_656 ?
Zr2 Se9 Sr2 102.14(5) 1_655 2_656 ?
Sr1 Se9 Sr2 120.89(6) 1_655 2_656 ?
Sr3 Se9 Sr2 102.60(5) . 2_656 ?

_refine_diff_density_max         6.211
_refine_diff_density_min         -2.591
_refine_diff_density_rms         0.471



