#------------------------------------------------------------------------------
#$Date: 2026-05-02 00:37:25 +0200 (Sat, 02 May 2026) $
#$Revision: 305685 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/19/7251939.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7251939
loop_
_publ_author_name
'Kornyakov, Ilya V.'
'Bubnova, Olga'
'Kalinichev, Alexey A.'
'Likholetova, Marina V.'
'Krivovichev, Sergey V.'
_publ_section_title
;
 Subtle symmetry breaking in averievite-related compounds, (MX)Cu5O2(VO4)2
 (MX = CsBr, CsI, RbBr, RbI and KI)
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00495K
_journal_year                    2026
_chemical_formula_moiety         'Cs Cu5 O10 P2, I'
_chemical_formula_sum            'Cs Cu5 I O10 P2'
_chemical_formula_weight         799.45
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-13
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   6.26222(15)
_cell_length_b                   6.26222(15)
_cell_length_c                   8.2422(2)
_cell_measurement_reflns_used    6958
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      35.3410
_cell_measurement_theta_min      2.4720
_cell_volume                     279.918(12)
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 41.104a 64-bit (release 16-03-2021))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  42.00   0.25   60.00    --   17.59  90.00 -43.00  208
  2  ω      4.00  89.00   0.25   60.00    --   17.59  51.00 174.00  340
  3  ω    -90.00 -39.00   0.25   60.00    --  -17.59 178.00-150.00  204
  4  ω    -90.00 -39.00   0.25   60.00    --  -17.59 178.00-120.00  204
  5  ω    -57.00  26.00   0.25   60.00    --   17.59 -19.00-150.00  332
  6  ω    -57.00  26.00   0.25   60.00    --   17.59 -19.00  30.00  332
  7  ω      3.00  89.00   0.25   60.00    --   17.59  57.00   0.00  344
  8  ω     -5.00  89.00   0.25   60.00    --   17.59  77.00-150.00  376
  9  ω      3.00  89.00   0.25   60.00    --   17.59  57.00  90.00  344
 10  ω    -23.00  51.00   0.25   60.00    --   17.59 -99.00-180.00  296
 11  ω    -40.00  55.00   0.25   60.00    --  -17.59  77.00-180.00  380
 12  ω      1.00  47.00   0.25   60.00    --   17.59-109.00 -52.00  184
 13  ω    -23.00  51.00   0.25   60.00    --   17.59 -99.00  90.00  296
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0292313000
_diffrn_orient_matrix_UB_12      -0.0064003000
_diffrn_orient_matrix_UB_13      0.0836458000
_diffrn_orient_matrix_UB_21      -0.0065597000
_diffrn_orient_matrix_UB_22      0.1094220000
_diffrn_orient_matrix_UB_23      -0.0073733000
_diffrn_orient_matrix_UB_31      -0.1273225000
_diffrn_orient_matrix_UB_32      -0.0713464000
_diffrn_orient_matrix_UB_33      -0.0188205000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0069
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10746
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.513
_diffrn_reflns_theta_min         2.471
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    15.631
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    4.743
_exptl_crystal_description       block
_exptl_crystal_F_000             363
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0120
_refine_ls_R_factor_gt           0.0097
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0129P)²+0.0621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0240
_refine_ls_wR_factor_ref         0.0244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                464
_reflns_number_total             510
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00495k2.cif
_cod_data_source_block           PCsI_296K
_cod_original_cell_volume        279.918(15)
_cod_database_code               7251939
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'Cs1 I1 Cu5 P2 O10'
_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.
;
_shelx_estimated_absorpt_t_max   0.847
_shelx_estimated_absorpt_t_min   0.106
_diffrn_oxdiff_digest_hkl
;
0173cd4ab710877eadf67f6c6428b29976e9c1
;
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.01
_olex2_refinement_description
;
1. Others
 Sof(Cu1B)=0.16667*(1-FVAR(2))
 Sof(Cu1A)=0.16667*FVAR(2)
 Fixed Sof: Cs1(0.083333)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.279
_oxdiff_exptl_absorpt_empirical_full_min 0.763
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
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
Cs1 Cs 1.0162(6) 1.0324(13) 0.9865(8) 0.0391(6) Uani 0.1667 2 d S T P . .
I1 I 1.000000 1.000000 0.500000 0.02242(7) Uani 1 12 d S T P . .
Cu1A Cu 0.333333 0.666667 0.2132(6) 0.0149(13) Uani 0.68(6) 6 d S T P . .
Cu1B Cu 0.308(3) 0.616(5) 0.2114(14) 0.0134(13) Uani 0.11(2) 2 d S T P . .
Cu2 Cu 0.000000 0.500000 0.500000 0.01318(6) Uani 1 4 d S T P . .
P1 P 0.333333 0.666667 0.80692(6) 0.01066(9) Uani 1 6 d S T P . .
O1 O 0.333333 0.666667 0.98991(18) 0.0237(3) Uani 1 6 d S T P . .
O2 O 0.06550(18) 0.53275(9) 0.74311(10) 0.01661(16) Uani 1 2 d S T P . .
O3 O 0.333333 0.666667 0.43851(17) 0.0098(2) Uani 1 6 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 1 2 0.0076
-4 9 1 0.0135
-8 6 -1 0.0122
-7 -1 -2 0.0076
-2 -7 -2 0.0081
6 -9 -1 0.0116
-1 -1 11 0.0057
1 1 -11 0.0057
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
Cs1 Cs1 Cs1 65(4) 8_567 9_657 ?
Cs1 Cs1 Cs1 43.0(17) 2_765 7_777 ?
Cs1 Cs1 Cs1 47.0(17) 8_567 7_777 ?
Cs1 Cs1 Cs1 90.00(2) 8_567 2_765 ?
Cs1 Cs1 Cs1 59.997(11) 2_765 3_675 ?
Cs1 Cs1 Cs1 58(2) 9_657 2_765 ?
Cs1 Cs1 Cs1 47.0(17) 9_657 7_777 ?
Cs1 Cs1 Cs1 58(2) 8_567 3_675 ?
Cs1 Cs1 Cs1 90.007(4) 9_657 3_675 ?
Cs1 Cs1 Cs1 43.0(17) 3_675 7_777 ?
Cs1 Cs1 Cu1B 87.61(10) 2_765 9_666 ?
Cs1 Cs1 Cu1B 93.0(17) 9_657 9_666 ?
Cs1 Cs1 Cu1B 125.9(5) 7_777 8_666 ?
Cs1 Cs1 Cu1B 125.9(5) 7_777 9_666 ?
Cs1 Cs1 Cu1B 87.60(9) 3_675 8_666 ?
Cs1 Cs1 Cu1B 93.0(17) 8_567 8_666 ?
Cs1 Cs1 Cu1B 155(3) 8_567 9_666 ?
Cs1 Cs1 Cu1B 155(3) 9_657 8_666 ?
Cs1 Cs1 Cu1B 138.80(19) 2_765 8_666 ?
Cs1 Cs1 Cu1B 138.8(2) 3_675 9_666 ?
Cs1 Cs1 O1 125(3) 8_567 7_677 ?
Cs1 Cs1 O1 68.0(11) 8_567 7_777 ?
Cs1 Cs1 O1 111.1(8) 7_777 7_777 ?
Cs1 Cs1 O1 68.0(11) 9_657 7_677 ?
Cs1 Cs1 O1 147.39(9) 2_765 7_777 ?
Cs1 Cs1 O1 107.7(12) 9_657 1_665 ?
Cs1 Cs1 O1 147(3) 7_777 1_665 ?
Cs1 Cs1 O1 147.40(9) 3_675 7_677 ?
Cs1 Cs1 O1 107.7(12) 8_567 1_665 ?
Cs1 Cs1 O1 111.1(8) 7_777 7_677 ?
Cs1 Cs1 O1 87.53(10) 3_675 7_777 ?
Cs1 Cs1 O1 150.004(4) 2_765 1_665 ?
Cs1 Cs1 O1 149.993(7) 3_675 1_665 ?
Cs1 Cs1 O1 125(3) 9_657 7_777 ?
Cs1 Cs1 O1 87.54(10) 2_765 7_677 ?
Cs1 Cs1 O2 149.1(11) 8_567 1_665 ?
Cs1 Cs1 O2 118.54(8) 3_675 2_775 ?
Cs1 Cs1 O2 149.1(11) 9_657 2_775 ?
Cs1 Cs1 O2 118.9(8) 9_657 1_665 ?
Cs1 Cs1 O2 118.9(8) 8_567 2_775 ?
Cs1 Cs1 O2 118.55(9) 2_765 1_665 ?
Cs1 Cs1 O2 145.81(13) 2_765 2_775 ?
Cs1 Cs1 O2 145.81(13) 3_675 1_665 ?
Cs1 Cs1 O2 159.2(5) 7_777 2_775 ?
Cs1 Cs1 O2 159.2(5) 7_777 1_665 ?
Cu1B Cs1 Cu1B 105.2(3) 8_666 9_666 ?
O1 Cs1 Cu1B 66.00(10) 1_665 8_666 ?
O1 Cs1 Cu1B 29.8(2) 7_677 9_666 ?
O1 Cs1 Cu1B 122.58(14) 7_777 9_666 ?
O1 Cs1 Cu1B 29.8(2) 7_777 8_666 ?
O1 Cs1 Cu1B 122.58(14) 7_677 8_666 ?
O1 Cs1 Cu1B 66.00(10) 1_665 9_666 ?
O1 Cs1 O1 62.49(10) 1_665 7_677 ?
O1 Cs1 O1 62.49(10) 1_665 7_777 ?
O1 Cs1 O1 124.6(2) 7_777 7_677 ?
O1 Cs1 O2 89.55(10) 7_777 1_665 ?
O1 Cs1 O2 41.50(6) 1_665 1_665 ?
O1 Cs1 O2 89.55(10) 7_677 2_775 ?
O1 Cs1 O2 41.50(6) 1_665 2_775 ?
O1 Cs1 O2 51.22(5) 7_777 2_775 ?
O1 Cs1 O2 51.22(5) 7_677 1_665 ?
O2 Cs1 Cu1B 73.66(13) 1_665 8_666 ?
O2 Cs1 Cu1B 33.26(8) 1_665 9_666 ?
O2 Cs1 Cu1B 33.26(8) 2_775 8_666 ?
O2 Cs1 Cu1B 73.66(12) 2_775 9_666 ?
O2 Cs1 O2 40.89(5) 1_665 2_775 ?
Cs1 I1 Cs1 175.11(19) 3_675 3_674 ?
Cs1 I1 Cs1 4.88(19) 2_765 8_567 ?
Cs1 I1 Cs1 2.44(10) 8_566 1_554 ?
Cs1 I1 Cs1 177.55(10) 9_656 7_777 ?
Cs1 I1 Cs1 4.88(19) 7_776 1_554 ?
Cs1 I1 Cs1 175.88(17) 1_554 9_657 ?
Cs1 I1 Cs1 4.34(16) 7_776 8_566 ?
Cs1 I1 Cs1 175.88(17) 7_777 3_674 ?
Cs1 I1 Cs1 175.66(17) 7_776 2_765 ?
Cs1 I1 Cs1 2.45(9) 3_675 8_567 ?
Cs1 I1 Cs1 180.0 8_566 2_765 ?
Cs1 I1 Cs1 177.56(10) 8_566 7_777 ?
Cs1 I1 Cs1 180.0 2_764 8_567 ?
Cs1 I1 Cs1 4.88(19) . 7_777 ?
Cs1 I1 Cs1 4.34(16) 8_566 9_656 ?
Cs1 I1 Cs1 4.12(17) 8_567 9_657 ?
Cs1 I1 Cs1 175.66(16) 2_765 9_656 ?
Cs1 I1 Cs1 2.44(10) 8_566 3_674 ?
Cs1 I1 Cs1 175.66(16) 7_776 3_675 ?
Cs1 I1 Cs1 4.12(17) 2_764 3_674 ?
Cs1 I1 Cs1 175.66(16) 8_566 3_675 ?
Cs1 I1 Cs1 4.12(17) 8_567 7_777 ?
Cs1 I1 Cs1 4.34(16) 2_765 3_675 ?
Cs1 I1 Cs1 177.56(9) 9_656 8_567 ?
Cs1 I1 Cs1 177.56(10) 2_765 1_554 ?
Cs1 I1 Cs1 2.44(9) . 8_567 ?
Cs1 I1 Cs1 177.55(10) 3_675 1_554 ?
Cs1 I1 Cs1 175.12(19) 7_776 7_777 ?
Cs1 I1 Cs1 4.34(16) 7_776 9_656 ?
Cs1 I1 Cs1 2.44(10) 2_765 7_777 ?
Cs1 I1 Cs1 180.0 7_777 1_554 ?
Cs1 I1 Cs1 2.45(10) 3_675 7_777 ?
Cs1 I1 Cs1 177.56(10) 8_566 9_657 ?
Cs1 I1 Cs1 175.88(17) 2_764 7_777 ?
Cs1 I1 Cs1 175.11(19) 9_656 9_657 ?
Cs1 I1 Cs1 2.44(10) . 9_657 ?
Cs1 I1 Cs1 180.0 9_657 3_674 ?
Cs1 I1 Cs1 4.12(17) 2_764 1_554 ?
Cs1 I1 Cs1 2.45(9) 9_656 1_554 ?
Cs1 I1 Cs1 180.0 9_656 3_675 ?
Cs1 I1 Cs1 175.12(19) . 1_554 ?
Cs1 I1 Cs1 180.0 7_776 . ?
Cs1 I1 Cs1 175.88(17) 8_567 1_554 ?
Cs1 I1 Cs1 175.66(17) 8_566 . ?
Cs1 I1 Cs1 177.56(10) 7_776 9_657 ?
Cs1 I1 Cs1 4.34(17) 2_765 . ?
Cs1 I1 Cs1 2.44(10) 2_765 9_657 ?
Cs1 I1 Cs1 175.66(16) 9_656 . ?
Cs1 I1 Cs1 4.89(19) 3_675 9_657 ?
Cs1 I1 Cs1 4.34(16) 3_675 . ?
Cs1 I1 Cs1 175.88(17) 2_764 9_657 ?
Cs1 I1 Cs1 2.44(10) 7_776 2_764 ?
Cs1 I1 Cs1 4.12(17) 7_777 9_657 ?
Cs1 I1 Cs1 4.88(19) 8_566 2_764 ?
Cs1 I1 Cs1 2.44(9) 7_776 3_674 ?
Cs1 I1 Cs1 175.12(19) 2_765 2_764 ?
Cs1 I1 Cs1 177.56(10) 2_765 3_674 ?
Cs1 I1 Cs1 2.45(9) 9_656 2_764 ?
Cs1 I1 Cs1 177.56(10) . 3_674 ?
Cs1 I1 Cs1 177.55(10) 3_675 2_764 ?
Cs1 I1 Cs1 175.88(17) 8_567 3_674 ?
Cs1 I1 Cs1 177.56(10) . 2_764 ?
Cs1 I1 Cs1 4.12(17) 1_554 3_674 ?
Cs1 I1 Cs1 177.56(10) 7_776 8_567 ?
Cs1 I1 Cs1 175.12(19) 8_566 8_567 ?
Cs1 I1 Cs1 4.89(19) 9_656 3_674 ?
Cs1 Cu1A Cs1 4.48(18) 8_456 9_546 ?
Cu1B Cu1A Cs1 113.3(16) 3_565 9_546 ?
Cu1B Cu1A Cs1 113.3(16) 2_665 8_456 ?
Cu1B Cu1A Cs1 117.6(17) 2_665 9_546 ?
Cu1B Cu1A Cs1 117.6(17) 3_565 8_456 ?
Cu1B Cu1A Cu1B 119.7(6) 3_565 2_665 ?
Cu1B Cu1A Cu2 75(3) 3_565 3_565 ?
Cu1B Cu1A Cu2 75(3) 3_565 . ?
Cu1B Cu1A Cu2 75(3) 2_665 2_665 ?
Cu1B Cu1A Cu2 75(3) 2_665 3_565 ?
Cu1B Cu1A Cu2 131(3) 3_565 2_665 ?
Cu1B Cu1A Cu2 131(3) 2_665 . ?
Cu1B Cu1A O1 87(3) 3_565 1_554 ?
Cu1B Cu1A O1 87(3) 2_665 1_554 ?
Cu1B Cu1A O2 61.1(7) 3_565 7_566 ?
Cu1B Cu1A O2 61.1(7) 2_665 9_666 ?
Cu1B Cu1A O2 61.1(7) 2_665 8_556 ?
Cu1B Cu1A O2 174(3) 2_665 7_566 ?
Cu1B Cu1A O2 61.1(7) 3_565 9_666 ?
Cu1B Cu1A O2 174(3) 3_565 8_556 ?
Cu1B Cu1A O3 93(3) 3_565 . ?
Cu1B Cu1A O3 93(3) 2_665 . ?
Cu2 Cu1A Cs1 94.65(13) . 8_456 ?
Cu2 Cu1A Cs1 152.34(15) 3_565 9_546 ?
Cu2 Cu1A Cs1 92.30(6) . 9_546 ?
Cu2 Cu1A Cs1 152.34(15) 3_565 8_456 ?
Cu2 Cu1A Cs1 94.65(13) 2_665 9_546 ?
Cu2 Cu1A Cs1 92.30(6) 2_665 8_456 ?
Cu2 Cu1A Cu2 63.49(9) 3_565 . ?
Cu2 Cu1A Cu2 63.49(9) . 2_665 ?
Cu2 Cu1A Cu2 63.49(9) 3_565 2_665 ?
O1 Cu1A Cs1 65.00(12) 1_554 9_546 ?
O1 Cu1A Cs1 65.00(12) 1_554 8_456 ?
O1 Cu1A Cu2 142.59(5) 1_554 . ?
O1 Cu1A Cu2 142.59(5) 1_554 3_565 ?
O1 Cu1A Cu2 142.59(5) 1_554 2_665 ?
O1 Cu1A O2 99.45(12) 1_554 8_556 ?
O1 Cu1A O2 99.45(12) 1_554 9_666 ?
O1 Cu1A O2 99.45(12) 1_554 7_566 ?
O1 Cu1A O3 180.0 1_554 . ?
O2 Cu1A Cs1 69.89(12) 7_566 8_456 ?
O2 Cu1A Cs1 69.89(12) 8_556 9_546 ?
O2 Cu1A Cs1 164.3(2) 9_666 9_546 ?
O2 Cu1A Cs1 65.76(7) 7_566 9_546 ?
O2 Cu1A Cs1 65.76(7) 8_556 8_456 ?
O2 Cu1A Cs1 164.3(2) 9_666 8_456 ?
O2 Cu1A Cu2 43.14(7) 7_566 . ?
O2 Cu1A Cu2 43.14(7) 9_666 3_565 ?
O2 Cu1A Cu2 99.74(13) 8_556 3_565 ?
O2 Cu1A Cu2 99.74(13) 9_666 2_665 ?
O2 Cu1A Cu2 99.74(13) 7_566 3_565 ?
O2 Cu1A Cu2 99.74(13) 7_566 2_665 ?
O2 Cu1A Cu2 99.74(13) 9_666 . ?
O2 Cu1A Cu2 43.14(7) 8_556 2_665 ?
O2 Cu1A Cu2 99.74(13) 8_556 . ?
O2 Cu1A O2 117.36(7) 9_666 7_566 ?
O2 Cu1A O2 117.36(7) 7_566 8_556 ?
O2 Cu1A O2 117.36(7) 9_666 8_556 ?
O3 Cu1A Cs1 115.00(12) . 8_456 ?
O3 Cu1A Cs1 115.00(12) . 9_546 ?
O3 Cu1A Cu2 37.41(5) . 3_565 ?
O3 Cu1A Cu2 37.41(5) . 2_665 ?
O3 Cu1A Cu2 37.41(5) . . ?
O3 Cu1A O2 80.55(12) . 9_666 ?
O3 Cu1A O2 80.55(12) . 7_566 ?
O3 Cu1A O2 80.55(12) . 8_556 ?
Cs1 Cu1B Cs1 2.96(12) 9_546 7_666 ?
Cs1 Cu1B Cs1 4.43(12) 9_546 1_444 ?
Cs1 Cu1B Cs1 4.43(12) 8_456 1_444 ?
Cs1 Cu1B Cs1 2.96(12) 8_456 7_666 ?
Cs1 Cu1B Cs1 5.47(14) 1_444 7_666 ?
Cs1 Cu1B Cs1 4.79(19) 8_456 9_546 ?
Cu1B Cu1B Cs1 142.58(15) 3_565 8_456 ?
Cu1B Cu1B Cs1 142.59(14) 2_665 9_546 ?
Cu1B Cu1B Cs1 138.8(2) 3_565 9_546 ?
Cu1B Cu1B Cs1 138.35(16) 2_665 1_444 ?
Cu1B Cu1B Cs1 141.77(12) 2_665 7_666 ?
Cu1B Cu1B Cs1 138.34(17) 3_565 1_444 ?
Cu1B Cu1B Cs1 141.76(13) 3_565 7_666 ?
Cu1B Cu1B Cs1 138.8(2) 2_665 8_456 ?
Cu1B Cu1B Cu1B 59.999(2) 2_665 3_565 ?
Cu1B Cu1B Cu2 85.3(5) 2_665 2_665 ?
Cu1B Cu1B Cu2 117.1(5) 2_665 . ?
Cu1B Cu1B Cu2 85.3(5) 3_565 . ?
Cu1B Cu1B Cu2 117.1(5) 3_565 2_665 ?
Cu1B Cu1B O1 82.5(7) 2_665 1_554 ?
Cu1B Cu1B O1 82.5(7) 3_565 1_554 ?
Cu1B Cu1B O2 142.0(7) 3_565 8_556 ?
Cu1B Cu1B O2 83.4(7) 3_565 7_566 ?
Cu1B Cu1B O2 142.0(7) 2_665 7_566 ?
Cu1B Cu1B O2 83.4(7) 2_665 8_556 ?
Cu1B Cu1B O3 82.7(7) 2_665 . ?
Cu1B Cu1B O3 82.7(7) 3_565 . ?
Cu2 Cu1B Cs1 101.3(7) . 8_456 ?
Cu2 Cu1B Cs1 98.7(7) 2_665 8_456 ?
Cu2 Cu1B Cs1 98.5(6) 2_665 7_666 ?
Cu2 Cu1B Cs1 103.1(7) 2_665 1_444 ?
Cu2 Cu1B Cs1 103.1(7) . 1_444 ?
Cu2 Cu1B Cs1 98.5(6) . 7_666 ?
Cu2 Cu1B Cs1 101.3(7) 2_665 9_546 ?
Cu2 Cu1B Cs1 98.7(7) . 9_546 ?
Cu2 Cu1B Cu2 64.9(3) 2_665 . ?
O1 Cu1B Cs1 68.2(7) 1_554 1_444 ?
O1 Cu1B Cs1 72.0(7) 1_554 8_456 ?
O1 Cu1B Cs1 73.7(7) 1_554 7_666 ?
O1 Cu1B Cs1 72.0(7) 1_554 9_546 ?
O1 Cu1B Cu2 147.0(2) 1_554 . ?
O1 Cu1B Cu2 147.0(2) 1_554 2_665 ?
O1 Cu1B O2 103.7(4) 1_554 7_566 ?
O1 Cu1B O2 103.7(4) 1_554 8_556 ?
O1 Cu1B O3 163.0(17) 1_554 . ?
O2 Cu1B Cs1 75.9(7) 7_566 1_444 ?
O2 Cu1B Cs1 75.9(7) 8_556 1_444 ?
O2 Cu1B Cs1 76.8(7) 7_566 8_456 ?
O2 Cu1B Cs1 76.8(7) 8_556 9_546 ?
O2 Cu1B Cs1 74.0(7) 8_556 7_666 ?
O2 Cu1B Cs1 72.3(7) 7_566 9_546 ?
O2 Cu1B Cs1 72.3(7) 8_556 8_456 ?
O2 Cu1B Cs1 74.0(7) 7_566 7_666 ?
O2 Cu1B Cu2 104.7(6) 8_556 . ?
O2 Cu1B Cu2 44.3(2) 8_556 2_665 ?
O2 Cu1B Cu2 44.3(2) 7_566 . ?
O2 Cu1B Cu2 104.7(6) 7_566 2_665 ?
O2 Cu1B O2 129.3(12) 8_556 7_566 ?
O3 Cu1B Cs1 123.3(10) . 7_666 ?
O3 Cu1B Cs1 125.0(10) . 9_546 ?
O3 Cu1B Cs1 125.0(10) . 8_456 ?
O3 Cu1B Cs1 128.8(10) . 1_444 ?
O3 Cu1B Cu2 39.1(2) . 2_665 ?
O3 Cu1B Cu2 39.1(2) . . ?
O3 Cu1B O2 83.0(4) . 8_556 ?
O3 Cu1B O2 83.0(4) . 7_566 ?
Cu1A Cu2 Cu1A 180.0 . 7_566 ?
Cu1B Cu2 Cu1A 5.3(5) 7_566 7_566 ?
Cu1B Cu2 Cu1A 5.3(5) 3_565 . ?
Cu1B Cu2 Cu1A 5.3(5) 9_556 7_566 ?
Cu1B Cu2 Cu1A 174.7(5) 3_565 7_566 ?
Cu1B Cu2 Cu1A 174.7(5) . 7_566 ?
Cu1B Cu2 Cu1A 174.7(5) 9_556 . ?
Cu1B Cu2 Cu1A 174.7(5) 7_566 . ?
Cu1B Cu2 Cu1A 5.3(5) . . ?
Cu1B Cu2 Cu1B 170.6(10) 7_566 3_565 ?
Cu1B Cu2 Cu1B 9.4(9) . 3_565 ?
Cu1B Cu2 Cu1B 180.0 9_556 3_565 ?
Cu1B Cu2 Cu1B 170.6(9) . 9_556 ?
Cu1B Cu2 Cu1B 9.4(9) 9_556 7_566 ?
Cu1B Cu2 Cu1B 180.0(12) . 7_566 ?
O2 Cu2 Cu1A 47.46(6) . 7_566 ?
O2 Cu2 Cu1A 132.54(6) . . ?
O2 Cu2 Cu1A 47.46(6) 7_566 . ?
O2 Cu2 Cu1A 132.54(6) 7_566 7_566 ?
O2 Cu2 Cu1B 45.3(2) . 9_556 ?
O2 Cu2 Cu1B 45.3(2) 7_566 . ?
O2 Cu2 Cu1B 45.3(2) 7_566 3_565 ?
O2 Cu2 Cu1B 134.7(2) 7_566 9_556 ?
O2 Cu2 Cu1B 134.7(2) . 3_565 ?
O2 Cu2 Cu1B 134.7(2) . . ?
O2 Cu2 Cu1B 45.3(2) . 7_566 ?
O2 Cu2 Cu1B 134.7(2) 7_566 7_566 ?
O2 Cu2 O2 180.0 . 7_566 ?
O3 Cu2 Cu1A 143.07(7) . 7_566 ?
O3 Cu2 Cu1A 36.93(7) . . ?
O3 Cu2 Cu1A 143.07(7) 7_566 . ?
O3 Cu2 Cu1A 36.93(7) 7_566 7_566 ?
O3 Cu2 Cu1B 140.5(3) . 9_556 ?
O3 Cu2 Cu1B 39.5(3) . 3_565 ?
O3 Cu2 Cu1B 39.5(3) 7_566 7_566 ?
O3 Cu2 Cu1B 140.5(3) 7_566 3_565 ?
O3 Cu2 Cu1B 140.5(3) . 7_566 ?
O3 Cu2 Cu1B 39.5(3) 7_566 9_556 ?
O3 Cu2 Cu1B 39.5(3) . . ?
O3 Cu2 Cu1B 140.5(3) 7_566 . ?
O3 Cu2 O2 95.61(5) 7_566 7_566 ?
O3 Cu2 O2 95.61(5) . . ?
O3 Cu2 O2 84.39(5) 7_566 . ?
O3 Cu2 O2 84.39(5) . 7_566 ?
O3 Cu2 O3 180.0 . 7_566 ?
Cs1 P1 Cs1 3.33(11) 1_445 9_547 ?
Cs1 P1 Cs1 102.17(11) 2_765 8_457 ?
Cs1 P1 Cs1 102.53(9) 7_777 9_547 ?
Cs1 P1 Cs1 4.45(18) 7_777 9_657 ?
Cs1 P1 Cs1 102.17(11) 3_575 9_547 ?
Cs1 P1 Cs1 98.92(12) 7_777 8_457 ?
Cs1 P1 Cs1 102.17(11) 2_765 8_467 ?
Cs1 P1 Cs1 4.45(18) 8_457 9_547 ?
Cs1 P1 Cs1 102.53(9) 7_777 8_467 ?
Cs1 P1 Cs1 105.81(3) 3_575 8_457 ?
Cs1 P1 Cs1 106.0(2) 8_457 8_467 ?
Cs1 P1 Cs1 3.33(11) 1_445 8_457 ?
Cs1 P1 Cs1 102.53(9) 9_547 8_467 ?
Cs1 P1 Cs1 102.53(9) 9_657 8_457 ?
Cs1 P1 Cs1 102.17(11) 3_575 9_657 ?
Cs1 P1 Cs1 105.81(3) 2_765 9_547 ?
Cs1 P1 Cs1 3.33(11) 2_765 9_657 ?
Cs1 P1 Cs1 105.81(3) 1_445 9_657 ?
Cs1 P1 Cs1 106.0(2) 9_657 9_547 ?
Cs1 P1 Cs1 105.41(15) 3_575 2_765 ?
Cs1 P1 Cs1 3.33(11) 3_575 8_467 ?
Cs1 P1 Cs1 105.41(15) 3_575 1_445 ?
Cs1 P1 Cs1 105.81(3) 1_445 8_467 ?
Cs1 P1 Cs1 105.41(15) 2_765 1_445 ?
Cs1 P1 Cs1 98.92(12) 9_657 8_467 ?
Cs1 P1 Cs1 105.81(3) 3_575 7_777 ?
Cs1 P1 Cs1 3.33(11) 2_765 7_777 ?
Cs1 P1 Cs1 102.17(11) 1_445 7_777 ?
O1 P1 Cs1 66.72(13) . 2_765 ?
O1 P1 Cs1 64.26(8) . 8_457 ?
O1 P1 Cs1 64.26(8) . 8_467 ?
O1 P1 Cs1 66.72(13) . 1_445 ?
O1 P1 Cs1 64.26(8) . 9_547 ?
O1 P1 Cs1 64.26(8) . 7_777 ?
O1 P1 Cs1 64.26(8) . 9_657 ?
O1 P1 Cs1 66.72(13) . 3_575 ?
O1 P1 O2 109.90(3) . . ?
O1 P1 O2 109.90(3) . 2_665 ?
O1 P1 O2 109.90(3) . 3_565 ?
O2 P1 Cs1 173.73(7) . 7_777 ?
O2 P1 Cs1 72.71(7) . 3_575 ?
O2 P1 Cs1 72.13(11) 2_665 8_457 ?
O2 P1 Cs1 176.62(14) 2_665 3_575 ?
O2 P1 Cs1 72.71(7) . 1_445 ?
O2 P1 Cs1 75.90(6) 3_565 7_777 ?
O2 P1 Cs1 75.90(7) . 8_467 ?
O2 P1 Cs1 173.73(7) 3_565 8_457 ?
O2 P1 Cs1 173.73(7) 3_565 9_547 ?
O2 P1 Cs1 173.73(7) . 9_657 ?
O2 P1 Cs1 72.13(11) . 9_547 ?
O2 P1 Cs1 72.13(11) 3_565 8_467 ?
O2 P1 Cs1 75.90(7) 2_665 9_547 ?
O2 P1 Cs1 173.73(7) 2_665 8_467 ?
O2 P1 Cs1 72.13(11) 2_665 7_777 ?
O2 P1 Cs1 176.62(14) 3_565 1_445 ?
O2 P1 Cs1 72.71(7) 3_565 2_765 ?
O2 P1 Cs1 72.71(7) 2_665 1_445 ?
O2 P1 Cs1 176.62(14) . 2_765 ?
O2 P1 Cs1 75.90(6) . 8_457 ?
O2 P1 Cs1 72.70(7) 2_665 2_765 ?
O2 P1 Cs1 72.70(7) 3_565 3_575 ?
O2 P1 Cs1 72.13(11) 3_565 9_657 ?
O2 P1 Cs1 75.90(7) 2_665 9_657 ?
O2 P1 O2 109.04(3) 3_565 2_665 ?
O2 P1 O2 109.04(3) . 2_665 ?
O2 P1 O2 109.03(3) 3_565 . ?
Cs1 O1 Cs1 114.79(18) 7_777 8_457 ?
Cs1 O1 Cs1 122.44(10) 2_765 9_547 ?
Cs1 O1 Cs1 4.9(2) 7_777 9_657 ?
Cs1 O1 Cs1 122.44(10) 1_445 9_657 ?
Cs1 O1 Cs1 119.994(5) 3_575 1_445 ?
Cs1 O1 Cs1 117.51(10) 3_575 9_547 ?
Cs1 O1 Cs1 119.994(5) 3_575 2_765 ?
Cs1 O1 Cs1 4.9(2) 8_457 9_547 ?
Cs1 O1 Cs1 119.993(4) 1_445 2_765 ?
Cs1 O1 Cs1 117.51(10) 3_575 9_657 ?
Cs1 O1 Cs1 122.44(10) 3_575 7_777 ?
Cs1 O1 Cs1 4.38(15) 2_765 9_657 ?
Cs1 O1 Cs1 124.6(2) 9_657 9_547 ?
Cs1 O1 Cs1 119.70(2) 8_457 9_657 ?
Cs1 O1 Cs1 4.38(15) 2_765 7_777 ?
Cs1 O1 Cs1 4.38(15) 1_445 9_547 ?
Cs1 O1 Cs1 122.44(10) 3_575 8_457 ?
Cs1 O1 Cs1 119.70(2) 7_777 9_547 ?
Cs1 O1 Cs1 4.38(15) 1_445 8_457 ?
Cs1 O1 Cs1 117.51(10) 2_765 8_457 ?
Cs1 O1 Cs1 117.51(10) 1_445 7_777 ?
Cu1A O1 Cs1 90.47(12) 1_556 3_575 ?
Cu1A O1 Cs1 86.85(11) 1_556 7_777 ?
Cu1A O1 Cs1 86.85(11) 1_556 9_547 ?
Cu1A O1 Cs1 86.85(11) 1_556 8_457 ?
Cu1A O1 Cs1 90.47(11) 1_556 2_765 ?
Cu1A O1 Cs1 90.47(12) 1_556 1_445 ?
Cu1A O1 Cs1 86.85(11) 1_556 9_657 ?
Cu1A O1 Cu1B 8.6(8) 1_556 3_566 ?
Cu1A O1 Cu1B 8.6(8) 1_556 2_666 ?
Cu1A O1 Cu1B 8.6(8) 1_556 1_556 ?
Cu1B O1 Cs1 94.8(4) 2_666 3_575 ?
Cu1B O1 Cs1 94.8(4) 3_566 2_765 ?
Cu1B O1 Cs1 78.2(9) 1_556 8_457 ?
Cu1B O1 Cs1 94.8(4) 1_556 3_575 ?
Cu1B O1 Cs1 91.5(5) 3_566 8_457 ?
Cu1B O1 Cs1 91.5(5) 3_566 7_777 ?
Cu1B O1 Cs1 91.5(5) 2_666 9_547 ?
Cu1B O1 Cs1 78.2(9) 2_666 7_777 ?
Cu1B O1 Cs1 81.9(9) 3_566 3_575 ?
Cu1B O1 Cs1 94.8(4) 1_556 2_765 ?
Cu1B O1 Cs1 90.8(4) 2_666 8_457 ?
Cu1B O1 Cs1 90.8(4) 1_556 7_777 ?
Cu1B O1 Cs1 90.8(4) 3_566 9_547 ?
Cu1B O1 Cs1 91.5(5) 1_556 9_657 ?
Cu1B O1 Cs1 78.2(9) 1_556 9_547 ?
Cu1B O1 Cs1 94.8(4) 3_566 1_445 ?
Cu1B O1 Cs1 81.9(9) 2_666 2_765 ?
Cu1B O1 Cs1 94.8(4) 2_666 1_445 ?
Cu1B O1 Cs1 81.9(9) 1_556 1_445 ?
Cu1B O1 Cs1 90.8(4) 3_566 9_657 ?
Cu1B O1 Cs1 78.2(9) 2_666 9_657 ?
Cu1B O1 Cu1B 14.9(15) 2_666 1_556 ?
Cu1B O1 Cu1B 14.9(15) 3_566 2_666 ?
Cu1B O1 Cu1B 14.9(15) 3_566 1_556 ?
P1 O1 Cs1 93.15(11) . 9_547 ?
P1 O1 Cs1 89.53(12) . 2_765 ?
P1 O1 Cs1 93.15(11) . 7_777 ?
P1 O1 Cs1 89.53(12) . 3_575 ?
P1 O1 Cs1 89.53(12) . 1_445 ?
P1 O1 Cs1 93.15(11) . 9_657 ?
P1 O1 Cs1 93.15(11) . 8_457 ?
P1 O1 Cu1A 180.0 . 1_556 ?
P1 O1 Cu1B 171.4(9) . 2_666 ?
P1 O1 Cu1B 171.4(8) . 3_566 ?
P1 O1 Cu1B 171.4(9) . 1_556 ?
Cs1 O2 Cs1 4.08(16) 1_445 2_655 ?
Cs1 O2 Cs1 4.33(13) 7_677 2_665 ?
Cs1 O2 Cs1 4.08(16) 3_575 2_665 ?
Cs1 O2 Cs1 109.17(9) 7_677 2_655 ?
Cs1 O2 Cs1 105.33(11) 9_547 7_677 ?
Cs1 O2 Cs1 109.17(9) 9_547 2_665 ?
Cs1 O2 Cs1 112.4(2) 1_445 2_665 ?
Cs1 O2 Cs1 3.80(8) 3_575 7_677 ?
Cs1 O2 Cs1 108.52(11) 1_445 7_677 ?
Cs1 O2 Cs1 112.4(2) 3_575 2_655 ?
Cs1 O2 Cs1 111.6(3) 3_575 1_445 ?
Cs1 O2 Cs1 4.33(13) 9_547 2_655 ?
Cs1 O2 Cs1 108.52(11) 3_575 9_547 ?
Cs1 O2 Cs1 112.9(2) 2_665 2_655 ?
Cs1 O2 Cs1 3.80(8) 1_445 9_547 ?
Cu1A O2 Cs1 80.52(8) 7_566 1_445 ?
Cu1A O2 Cs1 76.88(13) 7_566 2_655 ?
Cu1A O2 Cs1 76.87(13) 7_566 2_665 ?
Cu1A O2 Cs1 80.52(8) 7_566 3_575 ?
Cu1A O2 Cs1 77.63(10) 7_566 9_547 ?
Cu1A O2 Cs1 77.63(10) 7_566 7_677 ?
Cu1B O2 Cs1 71.6(6) 9_556 9_547 ?
Cu1B O2 Cs1 82.0(6) 7_566 2_655 ?
Cu1B O2 Cs1 74.4(7) 7_566 3_575 ?
Cu1B O2 Cs1 82.5(5) 7_566 9_547 ?
Cu1B O2 Cs1 85.5(6) 7_566 1_445 ?
Cu1B O2 Cs1 82.5(5) 9_556 7_677 ?
Cu1B O2 Cs1 70.7(7) 9_556 2_655 ?
Cu1B O2 Cs1 71.6(7) 7_566 7_677 ?
Cu1B O2 Cs1 74.4(7) 9_556 1_445 ?
Cu1B O2 Cs1 70.7(7) 7_566 2_665 ?
Cu1B O2 Cs1 85.5(6) 9_556 3_575 ?
Cu1B O2 Cs1 82.0(6) 9_556 2_665 ?
Cu1B O2 Cu1A 6.7(7) 9_556 7_566 ?
Cu1B O2 Cu1A 6.7(7) 7_566 7_566 ?
Cu1B O2 Cu1B 13.3(14) 9_556 7_566 ?
Cu2 O2 Cs1 122.38(14) . 1_445 ?
Cu2 O2 Cs1 120.08(7) . 2_655 ?
Cu2 O2 Cs1 124.41(6) . 7_677 ?
Cu2 O2 Cs1 120.08(7) . 2_665 ?
Cu2 O2 Cs1 124.41(6) . 9_547 ?
Cu2 O2 Cs1 122.38(14) . 3_575 ?
Cu2 O2 Cu1A 89.40(13) . 7_566 ?
Cu2 O2 Cu1B 90.4(3) . 9_556 ?
Cu2 O2 Cu1B 90.4(3) . 7_566 ?
P1 O2 Cs1 87.19(8) . 2_655 ?
P1 O2 Cs1 84.76(7) . 9_547 ?
P1 O2 Cs1 83.12(9) . 1_445 ?
P1 O2 Cs1 84.76(7) . 7_677 ?
P1 O2 Cs1 83.12(9) . 3_575 ?
P1 O2 Cs1 87.19(8) . 2_665 ?
P1 O2 Cu1A 150.65(13) . 7_566 ?
P1 O2 Cu1B 149.0(4) . 9_556 ?
P1 O2 Cu1B 149.0(4) . 7_566 ?
P1 O2 Cu2 119.96(5) . . ?
Cu1A O3 Cu1B 8.4(8) . 3_565 ?
Cu1A O3 Cu1B 8.4(8) . 2_665 ?
Cu1A O3 Cu1B 8.4(8) . . ?
Cu1A O3 Cu2 105.66(4) . 2_665 ?
Cu1A O3 Cu2 105.66(4) . . ?
Cu1A O3 Cu2 105.66(4) . 3_565 ?
Cu1B O3 Cu1B 14.5(14) . 3_565 ?
Cu1B O3 Cu1B 14.5(14) 3_565 2_665 ?
Cu1B O3 Cu1B 14.5(14) . 2_665 ?
Cu2 O3 Cu1B 101.3(4) 2_665 2_665 ?
Cu2 O3 Cu1B 101.3(4) 3_565 2_665 ?
Cu2 O3 Cu1B 114.1(8) 3_565 . ?
Cu2 O3 Cu1B 114.1(8) 2_665 3_565 ?
Cu2 O3 Cu1B 114.1(8) . 2_665 ?
Cu2 O3 Cu1B 101.3(4) . . ?
Cu2 O3 Cu1B 101.3(4) 2_665 . ?
Cu2 O3 Cu1B 101.3(4) . 3_565 ?
Cu2 O3 Cu1B 101.3(4) 3_565 3_565 ?
Cu2 O3 Cu2 113.00(3) . 2_665 ?
Cu2 O3 Cu2 113.00(3) 3_565 . ?
Cu2 O3 Cu2 113.00(3) 3_565 2_665 ?
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
Cs1 Cs1 0.283(8) 8_567 ?
Cs1 Cs1 0.304(12) 2_765 ?
Cs1 Cs1 0.304(12) 3_675 ?
Cs1 Cs1 0.283(8) 9_657 ?
Cs1 Cs1 0.416(8) 7_777 ?
Cs1 Cu1B 3.64(3) 9_666 ?
Cs1 Cu1B 3.64(3) 8_666 ?
Cs1 O1 3.536(3) 7_677 ?
Cs1 O1 3.536(3) 7_777 ?
Cs1 O1 3.440(7) 1_665 ?
Cs1 O2 3.601(4) 1_665 ?
Cs1 O2 3.601(4) 2_775 ?
Cu1A Cu1B 0.28(3) 3_565 ?
Cu1A Cu1B 0.28(3) 2_665 ?
Cu1A Cu2 2.976(4) 3_565 ?
Cu1A Cu2 2.976(4) . ?
Cu1A Cu2 2.976(4) 2_665 ?
Cu1A O1 1.841(5) 1_554 ?
Cu1A O2 2.1927(12) 7_566 ?
Cu1A O2 2.1927(12) 9_666 ?
Cu1A O2 2.1927(12) 8_556 ?
Cu1A O3 1.857(5) . ?
Cu1B Cu1B 0.48(5) 3_565 ?
Cu1B Cu1B 0.48(5) 2_665 ?
Cu1B Cu2 2.916(10) 2_665 ?
Cu1B Cu2 2.916(10) . ?
Cu1B O1 1.846(11) 1_554 ?
Cu1B O2 2.073(11) 8_556 ?
Cu1B O2 2.073(11) 7_566 ?
Cu1B O3 1.892(12) . ?
Cu2 O2 2.0350(8) . ?
Cu2 O2 2.0350(8) 7_566 ?
Cu2 O3 1.8774(4) . ?
Cu2 O3 1.8775(4) 7_566 ?
P1 O1 1.5082(16) . ?
P1 O2 1.5448(10) . ?
P1 O2 1.5448(10) 2_665 ?
P1 O2 1.5448(10) 3_565 ?
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
Cs1 Cu1A O3 Cu1B 122.48(10) 9_546 . . 2_665 ?
Cs1 Cu1A O3 Cu1B 117.54(10) 8_456 . . 2_665 ?
Cs1 Cu1A O3 Cu1B -117.52(10) 9_546 . . 3_565 ?
Cs1 Cu1A O3 Cu1B 2.48(10) 9_546 . . . ?
Cs1 Cu1A O3 Cu1B -122.46(10) 8_456 . . 3_565 ?
Cs1 Cu1A O3 Cu1B -2.46(10) 8_456 . . . ?
Cs1 Cu1A O3 Cu2 -177.53(10) 9_546 . . 3_565 ?
Cs1 Cu1A O3 Cu2 177.53(10) 8_456 . . 3_565 ?
Cs1 Cu1A O3 Cu2 62.47(10) 9_546 . . 2_665 ?
Cs1 Cu1A O3 Cu2 -62.47(10) 8_456 . . . ?
Cs1 Cu1A O3 Cu2 -57.53(10) 9_546 . . . ?
Cs1 Cu1A O3 Cu2 57.53(10) 8_456 . . 2_665 ?
Cs1 Cu1B O3 Cu1A 177.08(13) 8_456 . . . ?
Cs1 Cu1B O3 Cu1A -179.993(14) 7_666 . . . ?
Cs1 Cu1B O3 Cu1A -179.993(14) 1_444 . . . ?
Cs1 Cu1B O3 Cu1A -177.07(14) 9_546 . . . ?
Cs1 Cu1B O3 Cu1B -149.72(5) 7_666 . . 3_565 ?
Cs1 Cu1B O3 Cu1B -152.65(12) 8_456 . . 3_565 ?
Cs1 Cu1B O3 Cu1B 149.74(5) 7_666 . . 2_665 ?
Cs1 Cu1B O3 Cu1B -149.73(5) 1_444 . . 3_565 ?
Cs1 Cu1B O3 Cu1B -146.80(16) 9_546 . . 3_565 ?
Cs1 Cu1B O3 Cu1B 149.74(5) 1_444 . . 2_665 ?
Cs1 Cu1B O3 Cu1B 152.66(12) 9_546 . . 2_665 ?
Cs1 Cu1B O3 Cu1B 146.82(16) 8_456 . . 2_665 ?
Cs1 Cu1B O3 Cu2 61.19(14) 9_546 . . 2_665 ?
Cs1 Cu1B O3 Cu2 -61.19(14) 8_456 . . . ?
Cs1 Cu1B O3 Cu2 180.000(0) 1_444 . . 3_565 ?
Cs1 Cu1B O3 Cu2 -58.26(14) 7_666 . . . ?
Cs1 Cu1B O3 Cu2 -58.26(14) 1_444 . . . ?
Cs1 Cu1B O3 Cu2 58.27(14) 1_444 . . 2_665 ?
Cs1 Cu1B O3 Cu2 180.001(1) 7_666 . . 3_565 ?
Cs1 Cu1B O3 Cu2 58.27(14) 7_666 . . 2_665 ?
Cs1 Cu1B O3 Cu2 -55.3(2) 9_546 . . . ?
Cs1 Cu1B O3 Cu2 177.08(13) 8_456 . . 3_565 ?
Cs1 Cu1B O3 Cu2 -177.07(13) 9_546 . . 3_565 ?
Cs1 Cu1B O3 Cu2 55.3(2) 8_456 . . 2_665 ?
Cs1 P1 O1 Cs1 2.47(10) 2_765 . . 9_657 ?
Cs1 P1 O1 Cs1 -117.53(10) 2_765 . . 8_457 ?
Cs1 P1 O1 Cs1 -117.53(10) 7_777 . . 1_445 ?
Cs1 P1 O1 Cs1 -4.9(2) 9_657 . . 7_777 ?
Cs1 P1 O1 Cs1 -117.53(10) 9_547 . . 3_575 ?
Cs1 P1 O1 Cs1 4.9(2) 7_777 . . 9_657 ?
Cs1 P1 O1 Cs1 -2.47(10) 9_657 . . 2_765 ?
Cs1 P1 O1 Cs1 120.001(0) 8_457 . . 9_657 ?
Cs1 P1 O1 Cs1 4.9(2) 9_547 . . 8_457 ?
Cs1 P1 O1 Cs1 124.9(2) 9_547 . . 9_657 ?
Cs1 P1 O1 Cs1 120.000(1) 3_575 . . 1_445 ?
Cs1 P1 O1 Cs1 -115.1(2) 8_467 . . 9_657 ?
Cs1 P1 O1 Cs1 119.999(1) 1_445 . . 2_765 ?
Cs1 P1 O1 Cs1 117.53(10) 3_575 . . 9_547 ?
Cs1 P1 O1 Cs1 122.47(10) 9_547 . . 2_765 ?
Cs1 P1 O1 Cs1 -122.47(10) 2_765 . . 9_547 ?
Cs1 P1 O1 Cs1 -115.1(2) 7_777 . . 8_457 ?
Cs1 P1 O1 Cs1 -2.47(10) 1_445 . . 9_547 ?
Cs1 P1 O1 Cs1 -117.53(10) 3_575 . . 9_657 ?
Cs1 P1 O1 Cs1 -120.001(1) 7_777 . . 9_547 ?
Cs1 P1 O1 Cs1 -2.47(10) 8_457 . . 1_445 ?
Cs1 P1 O1 Cs1 -124.9(2) 9_657 . . 9_547 ?
Cs1 P1 O1 Cs1 -119.999(0) 2_765 . . 1_445 ?
Cs1 P1 O1 Cs1 2.47(10) 9_547 . . 1_445 ?
Cs1 P1 O1 Cs1 -122.47(10) 9_657 . . 1_445 ?
Cs1 P1 O1 Cs1 120.000(1) 8_467 . . 9_547 ?
Cs1 P1 O1 Cs1 2.47(10) 7_777 . . 2_765 ?
Cs1 P1 O1 Cs1 115.1(2) 8_457 . . 7_777 ?
Cs1 P1 O1 Cs1 117.53(10) 8_457 . . 2_765 ?
Cs1 P1 O1 Cs1 120.001(0) 9_547 . . 7_777 ?
Cs1 P1 O1 Cs1 122.47(10) 3_575 . . 8_457 ?
Cs1 P1 O1 Cs1 -120.000(1) 8_467 . . 7_777 ?
Cs1 P1 O1 Cs1 2.47(10) 1_445 . . 8_457 ?
Cs1 P1 O1 Cs1 -122.47(10) 3_575 . . 7_777 ?
Cs1 P1 O1 Cs1 -120.001(0) 9_657 . . 8_457 ?
Cs1 P1 O1 Cs1 117.53(10) 1_445 . . 7_777 ?
Cs1 P1 O1 Cs1 124.9(2) 8_467 . . 8_457 ?
Cs1 P1 O1 Cs1 -120.000(1) 3_575 . . 2_765 ?
Cs1 P1 O1 Cs1 -122.47(10) 8_457 . . 3_575 ?
Cs1 P1 O1 Cs1 122.47(10) 8_467 . . 1_445 ?
Cs1 P1 O1 Cs1 122.47(10) 1_445 . . 9_657 ?
Cs1 P1 O1 Cs1 120.000(1) 2_765 . . 3_575 ?
Cs1 P1 O1 Cs1 -117.53(10) 8_467 . . 2_765 ?
Cs1 P1 O1 Cs1 -120.000(1) 1_445 . . 3_575 ?
Cs1 P1 O1 Cs1 -2.47(10) 2_765 . . 7_777 ?
Cs1 P1 O1 Cs1 122.47(10) 7_777 . . 3_575 ?
Cs1 P1 O1 Cs1 117.53(10) 9_657 . . 3_575 ?
Cs1 P1 O1 Cs1 -4.9(2) 8_457 . . 9_547 ?
Cs1 P1 O1 Cs1 2.47(10) 8_467 . . 3_575 ?
Cs1 P1 O2 Cs1 112.9(2) 1_445 . . 3_575 ?
Cs1 P1 O2 Cs1 0.143(11) 3_575 . . 2_665 ?
Cs1 P1 O2 Cs1 -3.59(13) 9_547 . . 2_655 ?
Cs1 P1 O2 Cs1 111.87(2) 8_457 . . 3_575 ?
Cs1 P1 O2 Cs1 1.1(2) 8_467 . . 2_665 ?
Cs1 P1 O2 Cs1 109.41(11) 9_547 . . 3_575 ?
Cs1 P1 O2 Cs1 108.42(13) 8_457 . . 7_677 ?
Cs1 P1 O2 Cs1 1.0(2) 8_467 . . 3_575 ?
Cs1 P1 O2 Cs1 112.011(16) 8_457 . . 2_665 ?
Cs1 P1 O2 Cs1 -112.9(2) 3_575 . . 1_445 ?
Cs1 P1 O2 Cs1 -0.143(10) 1_445 . . 2_655 ?
Cs1 P1 O2 Cs1 -1.0(2) 8_457 . . 1_445 ?
Cs1 P1 O2 Cs1 109.41(11) 1_445 . . 7_677 ?
Cs1 P1 O2 Cs1 -3.44(14) 9_547 . . 1_445 ?
Cs1 P1 O2 Cs1 -2.46(10) 8_467 . . 7_677 ?
Cs1 P1 O2 Cs1 -111.87(2) 8_467 . . 1_445 ?
Cs1 P1 O2 Cs1 113.0(2) 1_445 . . 2_665 ?
Cs1 P1 O2 Cs1 -109.41(11) 3_575 . . 9_547 ?
Cs1 P1 O2 Cs1 109.55(10) 9_547 . . 2_665 ?
Cs1 P1 O2 Cs1 3.44(14) 1_445 . . 9_547 ?
Cs1 P1 O2 Cs1 -113.0(2) 3_575 . . 2_655 ?
Cs1 P1 O2 Cs1 2.46(10) 8_457 . . 9_547 ?
Cs1 P1 O2 Cs1 -1.1(2) 8_457 . . 2_655 ?
Cs1 P1 O2 Cs1 -108.42(13) 8_467 . . 9_547 ?
Cs1 P1 O2 Cs1 -112.012(17) 8_467 . . 2_655 ?
Cs1 P1 O2 Cs1 -3.44(14) 3_575 . . 7_677 ?
Cs1 P1 O2 Cs1 105.96(11) 9_547 . . 7_677 ?
Cs1 P1 O2 Cu1A 56.43(12) 1_445 . . 7_566 ?
Cs1 P1 O2 Cu1A 52.98(6) 9_547 . . 7_566 ?
Cs1 P1 O2 Cu1A -56.42(12) 3_575 . . 7_566 ?
Cs1 P1 O2 Cu1A 55.44(10) 8_457 . . 7_566 ?
Cs1 P1 O2 Cu1A -55.44(10) 8_467 . . 7_566 ?
Cs1 P1 O2 Cu1B -69.4(13) 3_575 . . 9_556 ?
Cs1 P1 O2 Cu1B -42.5(13) 8_467 . . 7_566 ?
Cs1 P1 O2 Cu1B 69.4(13) 1_445 . . 7_566 ?
Cs1 P1 O2 Cu1B 43.5(13) 1_445 . . 9_556 ?
Cs1 P1 O2 Cu1B -43.5(13) 3_575 . . 7_566 ?
Cs1 P1 O2 Cu1B 42.5(13) 8_457 . . 9_556 ?
Cs1 P1 O2 Cu1B 65.9(13) 9_547 . . 7_566 ?
Cs1 P1 O2 Cu1B 40.0(13) 9_547 . . 9_556 ?
Cs1 P1 O2 Cu1B -68.4(13) 8_467 . . 9_556 ?
Cs1 P1 O2 Cu1B 68.4(13) 8_457 . . 7_566 ?
Cs1 P1 O2 Cu2 -123.57(12) 1_445 . . . ?
Cs1 P1 O2 Cu2 -124.56(10) 8_457 . . . ?
Cs1 P1 O2 Cu2 123.57(12) 3_575 . . . ?
Cs1 P1 O2 Cu2 -127.02(6) 9_547 . . . ?
Cs1 P1 O2 Cu2 124.56(10) 8_467 . . . ?
Cu1A Cu2 O3 Cu1A 180.001(0) 7_566 . . . ?
Cu1A Cu2 O3 Cu1B 0.001(1) . . . 2_665 ?
Cu1A Cu2 O3 Cu1B 180.0 7_566 . . 2_665 ?
Cu1A Cu2 O3 Cu1B -7.4(7) . . . . ?
Cu1A Cu2 O3 Cu1B -172.6(7) 7_566 . . 3_565 ?
Cu1A Cu2 O3 Cu1B 7.4(7) . . . 3_565 ?
Cu1A Cu2 O3 Cu1B 172.6(7) 7_566 . . . ?
Cu1A Cu2 O3 Cu2 115.06(5) . . . 3_565 ?
Cu1A Cu2 O3 Cu2 64.94(6) 7_566 . . 2_665 ?
Cu1A Cu2 O3 Cu2 -64.94(5) 7_566 . . 3_565 ?
Cu1A Cu2 O3 Cu2 -115.06(6) . . . 2_665 ?
Cu1B Cu1A O3 Cu1B 120.000(10) 3_565 . . . ?
Cu1B Cu1A O3 Cu1B -120.000(18) 3_565 . . 2_665 ?
Cu1B Cu1A O3 Cu1B -120.000(10) 2_665 . . . ?
Cu1B Cu1A O3 Cu1B 120.00(3) 2_665 . . 3_565 ?
Cu1B Cu1A O3 Cu2 -60.006(3) 3_565 . . 3_565 ?
Cu1B Cu1A O3 Cu2 -60.006(16) 2_665 . . 2_665 ?
Cu1B Cu1A O3 Cu2 179.994(16) 2_665 . . . ?
Cu1B Cu1A O3 Cu2 59.994(16) 2_665 . . 3_565 ?
Cu1B Cu1A O3 Cu2 59.994(4) 3_565 . . . ?
Cu1B Cu1A O3 Cu2 179.994(4) 3_565 . . 2_665 ?
Cu1B Cu1B O3 Cu1A -30.27(3) 3_565 . . . ?
Cu1B Cu1B O3 Cu1A 30.27(6) 2_665 . . . ?
Cu1B Cu1B O3 Cu1B -60.54(8) 3_565 . . 2_665 ?
Cu1B Cu1B O3 Cu1B 60.54(12) 2_665 . . 3_565 ?
Cu1B Cu1B O3 Cu2 -30.27(7) 3_565 . . 3_565 ?
Cu1B Cu1B O3 Cu2 30.26(6) 2_665 . . 3_565 ?
Cu1B Cu1B O3 Cu2 152.0(2) 2_665 . . . ?
Cu1B Cu1B O3 Cu2 -91.47(8) 2_665 . . 2_665 ?
Cu1B Cu1B O3 Cu2 -152.0(2) 3_565 . . 2_665 ?
Cu1B Cu1B O3 Cu2 91.46(10) 3_565 . . . ?
Cu1B Cu2 O3 Cu1A -172.6(7) 7_566 . . . ?
Cu1B Cu2 O3 Cu1A 172.6(7) 9_556 . . . ?
Cu1B Cu2 O3 Cu1A -7.4(7) 3_565 . . . ?
Cu1B Cu2 O3 Cu1A 7.4(7) . . . . ?
Cu1B Cu2 O3 Cu1B 172.6(7) 9_556 . . 2_665 ?
Cu1B Cu2 O3 Cu1B 165.2(14) 9_556 . . . ?
Cu1B Cu2 O3 Cu1B -165.2(14) 7_566 . . 3_565 ?
Cu1B Cu2 O3 Cu1B 7.4(7) . . . 2_665 ?
Cu1B Cu2 O3 Cu1B -172.6(7) 7_566 . . 2_665 ?
Cu1B Cu2 O3 Cu1B -14.8(14) 3_565 . . . ?
Cu1B Cu2 O3 Cu1B -7.4(7) 3_565 . . 2_665 ?
Cu1B Cu2 O3 Cu1B 14.8(14) . . . 3_565 ?
Cu1B Cu2 O3 Cu1B 180.000(1) 9_556 . . 3_565 ?
Cu1B Cu2 O3 Cu1B 180.000(1) 7_566 . . . ?
Cu1B Cu2 O3 Cu2 -122.5(7) 3_565 . . 2_665 ?
Cu1B Cu2 O3 Cu2 107.6(7) 3_565 . . 3_565 ?
Cu1B Cu2 O3 Cu2 72.4(7) 7_566 . . 2_665 ?
Cu1B Cu2 O3 Cu2 122.5(7) . . . 3_565 ?
Cu1B Cu2 O3 Cu2 -107.6(7) . . . 2_665 ?
Cu1B Cu2 O3 Cu2 -72.4(7) 9_556 . . 3_565 ?
Cu1B Cu2 O3 Cu2 -57.5(7) 7_566 . . 3_565 ?
Cu1B Cu2 O3 Cu2 57.5(7) 9_556 . . 2_665 ?
Cu2 Cu1A O3 Cu1B -179.994(9) 3_565 . . . ?
Cu2 Cu1A O3 Cu1B -59.994(18) . . . 3_565 ?
Cu2 Cu1A O3 Cu1B -59.994(18) 3_565 . . 2_665 ?
Cu2 Cu1A O3 Cu1B 60.006(8) . . . . ?
Cu2 Cu1A O3 Cu1B 60.006(18) 2_665 . . 2_665 ?
Cu2 Cu1A O3 Cu1B -59.994(9) 2_665 . . . ?
Cu2 Cu1A O3 Cu1B -179.994(19) . . . 2_665 ?
Cu2 Cu1A O3 Cu1B 60.006(18) 3_565 . . 3_565 ?
Cu2 Cu1A O3 Cu1B -179.994(18) 2_665 . . 3_565 ?
Cu2 Cu1A O3 Cu2 120.000(1) 2_665 . . 3_565 ?
Cu2 Cu1A O3 Cu2 -120.000(0) . . . 3_565 ?
Cu2 Cu1A O3 Cu2 -120.000(1) 2_665 . . . ?
Cu2 Cu1A O3 Cu2 120.000(1) 3_565 . . . ?
Cu2 Cu1A O3 Cu2 -120.000(1) 3_565 . . 2_665 ?
Cu2 Cu1A O3 Cu2 120.000(0) . . . 2_665 ?
Cu2 Cu1B O3 Cu1A -121.73(12) . . . . ?
Cu2 Cu1B O3 Cu1A 121.74(14) 2_665 . . . ?
Cu2 Cu1B O3 Cu1B -91.46(9) . . . 3_565 ?
Cu2 Cu1B O3 Cu1B -152.00(18) . . . 2_665 ?
Cu2 Cu1B O3 Cu1B 152.0(2) 2_665 . . 3_565 ?
Cu2 Cu1B O3 Cu1B 91.47(9) 2_665 . . 2_665 ?
Cu2 Cu1B O3 Cu2 116.5(3) . . . 2_665 ?
Cu2 Cu1B O3 Cu2 -116.5(3) 2_665 . . . ?
Cu2 Cu1B O3 Cu2 121.73(14) 2_665 . . 3_565 ?
Cu2 Cu1B O3 Cu2 -121.74(14) . . . 3_565 ?
O1 Cu1B O3 Cu1A 0.003(3) 1_554 . . . ?
O1 Cu1B O3 Cu1B 30.27(5) 1_554 . . 3_565 ?
O1 Cu1B O3 Cu1B -30.27(5) 1_554 . . 2_665 ?
O1 Cu1B O3 Cu2 -0.003(5) 1_554 . . 3_565 ?
O1 Cu1B O3 Cu2 -121.74(14) 1_554 . . 2_665 ?
O1 Cu1B O3 Cu2 121.73(13) 1_554 . . . ?
O1 P1 O2 Cs1 -56.43(12) . . . 1_445 ?
O1 P1 O2 Cs1 56.57(11) . . . 2_665 ?
O1 P1 O2 Cs1 56.43(12) . . . 3_575 ?
O1 P1 O2 Cs1 52.98(6) . . . 7_677 ?
O1 P1 O2 Cs1 -56.57(11) . . . 2_655 ?
O1 P1 O2 Cs1 -52.98(6) . . . 9_547 ?
O1 P1 O2 Cu1A 0.001(1) . . . 7_566 ?
O1 P1 O2 Cu1B -12.9(13) . . . 9_556 ?
O1 P1 O2 Cu1B 12.9(13) . . . 7_566 ?
O1 P1 O2 Cu2 180.0 . . . . ?
O2 Cu1A O3 Cu1B -59.993(18) 9_666 . . 2_665 ?
O2 Cu1A O3 Cu1B -179.993(18) 7_566 . . 2_665 ?
O2 Cu1A O3 Cu1B -59.994(18) 7_566 . . 3_565 ?
O2 Cu1A O3 Cu1B -179.993(18) 8_556 . . 3_565 ?
O2 Cu1A O3 Cu1B -59.993(8) 8_556 . . . ?
O2 Cu1A O3 Cu1B -179.993(9) 9_666 . . . ?
O2 Cu1A O3 Cu1B 60.007(9) 7_566 . . . ?
O2 Cu1A O3 Cu1B 60.007(18) 9_666 . . 3_565 ?
O2 Cu1A O3 Cu1B 60.007(19) 8_556 . . 2_665 ?
O2 Cu1A O3 Cu2 120.001(0) 8_556 . . 3_565 ?
O2 Cu1A O3 Cu2 120.001(0) 7_566 . . 2_665 ?
O2 Cu1A O3 Cu2 0.001(0) 9_666 . . 3_565 ?
O2 Cu1A O3 Cu2 -119.999(0) 9_666 . . 2_665 ?
O2 Cu1A O3 Cu2 0.001(0) 8_556 . . 2_665 ?
O2 Cu1A O3 Cu2 0.001(0) 7_566 . . . ?
O2 Cu1A O3 Cu2 120.001(0) 9_666 . . . ?
O2 Cu1A O3 Cu2 -119.999(0) 8_556 . . . ?
O2 Cu1A O3 Cu2 -119.999(0) 7_566 . . 3_565 ?
O2 Cu1B O3 Cu1A -114.4(6) 7_566 . . . ?
O2 Cu1B O3 Cu1A 114.4(6) 8_556 . . . ?
O2 Cu1B O3 Cu1B 84.2(6) 8_556 . . 2_665 ?
O2 Cu1B O3 Cu1B -144.7(5) 7_566 . . 2_665 ?
O2 Cu1B O3 Cu1B -84.2(6) 7_566 . . 3_565 ?
O2 Cu1B O3 Cu1B 144.7(5) 8_556 . . 3_565 ?
O2 Cu1B O3 Cu2 7.3(7) 7_566 . . . ?
O2 Cu1B O3 Cu2 123.8(5) 7_566 . . 2_665 ?
O2 Cu1B O3 Cu2 -114.4(6) 7_566 . . 3_565 ?
O2 Cu1B O3 Cu2 -123.8(5) 8_556 . . . ?
O2 Cu1B O3 Cu2 114.4(6) 8_556 . . 3_565 ?
O2 Cu1B O3 Cu2 -7.3(7) 8_556 . . 2_665 ?
O2 Cu2 O3 Cu1A 180.000(0) . . . . ?
O2 Cu2 O3 Cu1A 0.0 7_566 . . . ?
O2 Cu2 O3 Cu1B -7.4(7) 7_566 . . . ?
O2 Cu2 O3 Cu1B 0.000(0) 7_566 . . 2_665 ?
O2 Cu2 O3 Cu1B 180.001(0) . . . 2_665 ?
O2 Cu2 O3 Cu1B -172.6(7) . . . 3_565 ?
O2 Cu2 O3 Cu1B 172.6(7) . . . . ?
O2 Cu2 O3 Cu1B 7.4(7) 7_566 . . 3_565 ?
O2 Cu2 O3 Cu2 -115.06(5) 7_566 . . 2_665 ?
O2 Cu2 O3 Cu2 64.94(6) . . . 2_665 ?
O2 Cu2 O3 Cu2 -64.94(6) . . . 3_565 ?
O2 Cu2 O3 Cu2 115.06(6) 7_566 . . 3_565 ?
O2 P1 O1 Cs1 57.53(10) 2_665 . . 7_777 ?
O2 P1 O1 Cs1 -57.53(10) 2_665 . . 8_457 ?
O2 P1 O1 Cs1 -62.47(10) 2_665 . . 9_547 ?
O2 P1 O1 Cs1 62.47(10) 2_665 . . 9_657 ?
O2 P1 O1 Cs1 177.53(10) 3_565 . . 9_547 ?
O2 P1 O1 Cs1 -57.53(10) 3_565 . . 9_657 ?
O2 P1 O1 Cs1 -60.000(1) . . . 3_575 ?
O2 P1 O1 Cs1 -177.53(10) . . . 9_657 ?
O2 P1 O1 Cs1 -60.001(0) 3_565 . . 2_765 ?
O2 P1 O1 Cs1 62.47(10) . . . 8_457 ?
O2 P1 O1 Cs1 59.999(1) 2_665 . . 2_765 ?
O2 P1 O1 Cs1 60.000(1) . . . 1_445 ?
O2 P1 O1 Cs1 59.999(1) 3_565 . . 3_575 ?
O2 P1 O1 Cs1 -60.001(0) 2_665 . . 1_445 ?
O2 P1 O1 Cs1 179.999(2) 2_665 . . 3_575 ?
O2 P1 O1 Cs1 -177.53(10) 3_565 . . 8_457 ?
O2 P1 O1 Cs1 180.000(1) . . . 2_765 ?
O2 P1 O1 Cs1 -62.47(10) 3_565 . . 7_777 ?
O2 P1 O1 Cs1 180.000(0) 3_565 . . 1_445 ?
O2 P1 O1 Cs1 57.53(10) . . . 9_547 ?
O2 P1 O1 Cs1 177.53(10) . . . 7_777 ?
O2 P1 O2 Cs1 -177.10(11) 3_565 . . 2_655 ?
O2 P1 O2 Cs1 63.96(12) 2_665 . . 2_655 ?
O2 P1 O2 Cs1 64.10(12) 2_665 . . 1_445 ?
O2 P1 O2 Cs1 -67.54(7) 3_565 . . 7_677 ?
O2 P1 O2 Cs1 -176.95(12) 3_565 . . 1_445 ?
O2 P1 O2 Cs1 173.51(6) 2_665 . . 7_677 ?
O2 P1 O2 Cs1 -173.51(6) 3_565 . . 9_547 ?
O2 P1 O2 Cs1 -63.96(12) 3_565 . . 2_665 ?
O2 P1 O2 Cs1 -64.10(12) 3_565 . . 3_575 ?
O2 P1 O2 Cs1 177.10(11) 2_665 . . 2_665 ?
O2 P1 O2 Cs1 176.95(12) 2_665 . . 3_575 ?
O2 P1 O2 Cs1 67.55(7) 2_665 . . 9_547 ?
O2 P1 O2 Cu1A 120.53(4) 2_665 . . 7_566 ?
O2 P1 O2 Cu1A -120.52(4) 3_565 . . 7_566 ?
O2 P1 O2 Cu1B -107.6(13) 3_565 . . 7_566 ?
O2 P1 O2 Cu1B 107.6(13) 2_665 . . 9_556 ?
O2 P1 O2 Cu1B 133.5(13) 2_665 . . 7_566 ?
O2 P1 O2 Cu1B -133.5(13) 3_565 . . 9_556 ?
O2 P1 O2 Cu2 59.47(4) 3_565 . . . ?
O2 P1 O2 Cu2 -59.47(4) 2_665 . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.1749 0.5692 2.4341 -0.0098 -0.0027 -0.9999
-3.9677 8.7503 1.4190 0.1787 0.9730 -0.1458
-8.4122 6.4832 -0.6728 0.1481 0.7695 0.6212
-7.1749 -0.5692 -2.4341 0.0098 0.0027 0.9999
-1.5146 -6.5952 -2.4889 -0.1217 -0.6934 0.7102
6.1440 -8.5451 -0.6707 -0.1810 -0.9704 -0.1600
-1.1562 -0.9716 11.2773 0.9833 -0.1819 0.0043
1.1562 0.9716 -11.2773 -0.9833 0.1819 -0.0043
