# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_6_b
_database_code_depnum_ccdc_archive 'CCDC 1906786'
loop_
_audit_author_name
_audit_author_address
'Feng Xu'
;Hunan University
China
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_6_b                 
;
PROBLEM: Short Inter D...A Contact  O11      ..O21      .       2.76 Ang.
RESPONSE: These B-level alerts arise from the disordered solvent molecules.
;
_vrf_PLAT430_6_b_2               
;
PROBLEM: Short Inter D...A Contact  O12      ..O21      .       2.68 Ang.
RESPONSE: These B-level alerts arise from the disordered solvent molecules.
;
_vrf_PLAT430_6_b_3               
;
PROBLEM: Short Inter D...A Contact  O21      ..O19      .       2.75 Ang.
RESPONSE: These B-level alerts arise from the disordered solvent molecules.
;
# Added during the CSD deposition process: Friday 11 March 2022 03:18 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H7 Cu2.74 K1.68 La0.51 O17.62'
_chemical_formula_weight         719.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'

_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'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   23.067(3)
_cell_length_b                   23.067(3)
_cell_length_c                   17.923(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9537(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    423(2)
_cell_measurement_reflns_used    875
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      23.64

_exptl_crystal_description       block
_exptl_crystal_colour            bule
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_F_000             5272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    3.673
_shelx_estimated_absorpt_T_min   0.527
_shelx_estimated_absorpt_T_max   0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5268
_exptl_absorpt_correction_T_max  0.6471
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      423(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45535
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.273
_diffrn_reflns_theta_max         25.360
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4376
_reflns_number_gt                4158
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0821P)²+36.3893P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1734 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4376
_refine_ls_number_parameters     351
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_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
La1 La 0.86589(2) 0.86589(2) 1.000000 0.0278(2) Uani 1 2 d S T P A .
Cu1 Cu 1.000000 1.000000 1.20245(10) 0.0273(4) Uani 0.965(2) 4 d S T P A 1
La2 La 1.000000 1.000000 1.2709(13) 0.0273(4) Uani 0.035(2) 4 d S T P A 2
Cu2 Cu 1.000000 0.78792(6) 1.000000 0.0303(3) Uani 1 2 d S T P A .
Cu3 Cu 0.89428(5) 0.72310(5) 1.08114(6) 0.0333(3) Uani 1 1 d . . . . .
Cu4 Cu 0.88613(5) 0.73640(5) 0.91246(7) 0.0347(3) Uani 1 1 d . . . . .
K1 K 1.000000 1.000000 1.000000 0.0289(9) Uani 1 8 d S T P A .
K2 K 0.85798(14) 0.64202(14) 1.250000 0.0835(17) Uani 1 2 d S T P . .
K3 K 0.6168(3) 0.6711(5) 0.9371(5) 0.079(3) Uani 0.4 1 d . . P . .
K4 K 0.8709(5) 0.6151(5) 0.7883(7) 0.061(3) Uani 0.25 1 d . . P . .
K5 K 1.0668(7) 0.5025(7) 1.0898(8) 0.094(4) Uani 0.25 1 d D U P B 1
K5' K 1.1340(9) 0.500000 1.000000 0.097(5) Uani 0.3 2 d S T P B 2
O1 O 0.9396(3) 0.6954(3) 0.9998(5) 0.0451(15) Uani 1 1 d . . . . .
O2 O 0.8420(2) 0.7596(2) 1.0023(4) 0.0324(12) Uani 1 1 d . . . . .
O3 O 0.9386(2) 0.9195(3) 1.0836(3) 0.0311(14) Uani 1 1 d . . . . .
O4 O 0.7436(3) 0.8468(3) 0.8335(4) 0.0379(15) Uani 1 1 d . . . . .
O5 O 0.8355(3) 0.8312(3) 0.8668(3) 0.0344(13) Uani 1 1 d . . . . .
O6 O 0.9430(3) 0.8055(3) 1.0743(3) 0.0297(13) Uani 1 1 d . . . . .
O7 O 0.9417(3) 0.8016(3) 0.9232(4) 0.0314(14) Uani 1 1 d . . . . .
O8 O 0.9773(3) 0.9185(3) 1.1985(3) 0.0302(13) Uani 1 1 d . . . . .
O9 O 0.8212(3) 0.6863(3) 0.8934(4) 0.0423(16) Uani 1 1 d . . . . .
O10 O 0.9256(3) 0.7203(3) 0.8198(4) 0.0412(16) Uani 1 1 d . . . . .
O11 O 0.7320(3) 0.6666(4) 0.9328(4) 0.0516(19) Uani 1 1 d . . . . .
O12 O 0.9856(3) 0.7600(4) 0.7383(4) 0.054(2) Uani 1 1 d . . . . .
O13 O 0.9408(4) 0.6702(3) 1.1403(4) 0.0474(18) Uani 1 1 d . . . . .
O14 O 1.0047(5) 0.5972(4) 1.1283(5) 0.067(2) Uani 1 1 d . . . . .
O15 O 0.500000 0.6689(13) 1.000000 0.057(6) Uani 0.4 2 d S TU P C .
O16 O 0.5366(10) 0.6444(9) 0.8324(11) 0.074(5) Uani 0.5 1 d . U P C 1
O16' O 0.598(2) 0.579(2) 0.835(3) 0.139(16) Uiso 0.35 1 d . . P C 2
O17 O 1.000000 1.000000 1.3306(9) 0.066(4) Uani 0.965(2) 4 d S TU P A 1
O18 O 1.000000 0.500000 0.9735(11) 0.048(9) Uani 0.25 2 d DS TU P . .
O19 O 0.8829(12) 0.5751(13) 0.8899(16) 0.042(6) Uani 0.25 1 d . U P D .
O20 O 1.0196(5) 0.6331(5) 1.2644(7) 0.065(3) Uani 0.75 1 d . U P . .
O21 O 0.7654(11) 0.5551(7) 0.8978(10) 0.084(5) Uani 0.55 1 d . U P D 1
O22' O 0.660(3) 0.913(4) 0.546(4) 0.14(2) Uiso 0.25 1 d . . P E 2
O22 O 0.722(3) 0.903(2) 0.656(3) 0.164(19) Uiso 0.4 1 d . . P . .
C1 C 0.9689(4) 0.8120(4) 0.8520(5) 0.034(2) Uani 1 1 d . . . . .
H1 H 0.949093 0.844942 0.828644 0.041 Uiso 1 1 calc R U . . .
C2 C 0.9669(4) 0.8285(4) 1.1389(6) 0.0306(19) Uani 1 1 d . . . . .
H2 H 0.945495 0.812859 1.181638 0.037 Uiso 1 1 calc R U . . .
C3 C 0.9602(4) 0.8946(4) 1.1393(5) 0.0307(19) Uani 1 1 d . . . . .
C4 C 0.7843(3) 0.7372(4) 1.0025(7) 0.0349(18) Uani 1 1 d . . . . .
H6 H 0.778600 0.716324 1.049622 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7772(4) 0.6926(4) 0.9378(5) 0.038(2) Uani 1 1 d . . . . .
C6 C 0.9603(4) 0.7592(5) 0.8015(5) 0.038(2) Uani 1 1 d . . . . .
C7 C 0.9715(5) 0.6370(5) 1.1006(7) 0.051(3) Uani 1 1 d . . . . .
C8 C 0.9696(5) 0.6445(4) 1.0167(6) 0.045(3) Uani 1 1 d . . . . .
H13 H 0.948128 0.611793 0.995472 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7952(4) 0.8288(4) 0.8211(5) 0.035(2) Uani 1 1 d . . . . .
C16 C 0.8071(5) 0.8012(6) 0.7469(6) 0.054(3) Uani 1 1 d . . . . .
H16A H 0.844242 0.813649 0.728959 0.082 Uiso 1 1 calc R U . . .
H16B H 0.777583 0.812426 0.711986 0.082 Uiso 1 1 calc R U . . .
H16C H 0.807001 0.759763 0.752276 0.082 Uiso 1 1 calc R U . . .


_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
La1 O2 2.513(6) 6_557 ?
La1 O2 2.513(6) . ?
La1 O3 2.566(6) . ?
La1 O3 2.566(6) 6_557 ?
La1 O5 2.613(5) 6_557 ?
La1 O5 2.613(5) . ?
La1 O6 2.623(7) 6_557 ?
La1 O6 2.623(7) . ?
La1 O7 2.674(6) 6_557 ?
La1 O7 2.674(6) . ?
La1 Cu4 3.4061(12) 6_557 ?
La1 Cu4 3.4061(12) . ?
Cu1 O8 1.953(6) . ?
Cu1 O8 1.953(6) 3_775 ?
Cu1 O8 1.953(6) 4_575 ?
Cu1 O8 1.953(6) 2_755 ?
Cu1 O17 2.296(15) . ?
Cu1 K1 3.6286(19) . ?
La2 O8 2.344(15) . ?
La2 O8 2.344(15) 4_575 ?
La2 O8 2.344(15) 3_775 ?
La2 O8 2.344(15) 2_755 ?
Cu2 O6 1.915(6) 7_757 ?
Cu2 O6 1.915(6) . ?
Cu2 O7 1.950(7) 7_757 ?
Cu2 O7 1.950(7) . ?
Cu3 O1 1.904(8) . ?
Cu3 O4 1.941(7) 6_557 ?
Cu3 O13 1.941(8) . ?
Cu3 O2 2.039(7) . ?
Cu3 O6 2.211(7) . ?
Cu3 Cu4 3.0447(16) . ?
Cu3 K2 3.6548(15) . ?
Cu4 O9 1.924(7) . ?
Cu4 O10 1.929(7) . ?
Cu4 O2 1.979(7) . ?
Cu4 O7 1.986(7) . ?
Cu4 O1 2.205(8) . ?
Cu4 K4 3.593(10) . ?
K1 O3 2.775(6) 6_557 ?
K1 O3 2.775(6) 3_775 ?
K1 O3 2.775(6) 8_777 ?
K1 O3 2.775(6) 7_757 ?
K1 O3 2.775(6) 2_755 ?
K1 O3 2.775(6) 5_577 ?
K1 O3 2.775(6) 4_575 ?
K1 O3 2.775(6) . ?
K2 O22 2.71(6) 6_557 ?
K2 O22 2.71(6) 11_665 ?
K2 O4 2.791(7) 11_665 ?
K2 O4 2.791(7) 6_557 ?
K2 O13 2.818(8) . ?
K2 O13 2.818(8) 16_667 ?
K2 K5 4.729(14) 3_765 ?
K2 K5 4.729(14) 14_547 ?
K3 O11 2.662(11) . ?
K3 O16 2.71(2) . ?
K3 O16' 2.84(5) . ?
K3 K3 2.868(19) 6_557 ?
K3 O15 2.920(8) . ?
K3 O11 2.955(12) 6_557 ?
K3 O22 3.01(6) 16_666 ?
K4 K4 1.45(3) 16_666 ?
K4 O19 2.06(3) . ?
K4 O20 2.246(15) 10_644 ?
K4 O20 2.729(17) 7_757 ?
K4 O9 2.750(13) . ?
K4 O10 2.794(12) . ?
K4 O10 3.010(13) 16_666 ?
K4 O14 3.263(16) 7_757 ?
K4 O21 3.42(3) . ?
K4 O19 3.43(3) 16_666 ?
K4 K5 3.69(2) 7_757 ?
K5 O18 1.91(2) 5_567 ?
K5 O19 2.07(3) 7_757 ?
K5 O18 2.593(13) . ?
K5 O14 2.702(19) . ?
K5 O14 2.91(2) 3_765 ?
K5 O20 3.055(18) 14_547 ?
K5 K5 3.08(3) 3_765 ?
K5 K5 3.22(3) 5_567 ?
K5 C7 3.34(2) 3_765 ?
K5 K5 4.45(3) 7_757 ?
K5' O22' 2.24(8) 13_566 ?
K5' O22' 2.24(8) 9_545 ?
K5' O19 2.65(3) 3_765 ?
K5' O19 2.65(3) 7_757 ?
K5' O18 3.13(2) 5_567 ?
K5' O18 3.13(2) . ?
O1 C8 1.397(12) . ?
O2 C4 1.429(9) . ?
O3 C3 1.255(11) . ?
O4 C15 1.280(12) . ?
O5 C15 1.241(12) . ?
O6 C2 1.387(12) . ?
O7 C1 1.442(12) . ?
O8 C3 1.259(11) . ?
O9 C5 1.298(12) . ?
O10 C6 1.246(12) . ?
O11 C5 1.205(12) . ?
O12 C6 1.274(12) . ?
O13 C7 1.261(14) . ?
O14 C7 1.295(14) . ?
O18 O18 0.95(4) 5_567 ?
C1 C6 1.532(13) . ?
C1 C2 1.537(12) 7_757 ?
C1 H1 0.9800 . ?
C2 C3 1.533(13) . ?
C2 H2 0.9800 . ?
C4 C4 1.538(17) 6_557 ?
C4 C5 1.559(13) . ?
C4 H6 0.9800 . ?
C7 C8 1.515(17) . ?
C8 C8 1.52(2) 7_757 ?
C8 H13 0.9800 . ?
C15 C16 1.499(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 La1 O2 64.7(3) 6_557 . ?
O2 La1 O3 138.8(2) 6_557 . ?
O2 La1 O3 127.1(2) . . ?
O2 La1 O3 127.1(2) 6_557 6_557 ?
O2 La1 O3 138.8(2) . 6_557 ?
O3 La1 O3 73.2(3) . 6_557 ?
O2 La1 O5 70.0(2) 6_557 6_557 ?
O2 La1 O5 69.9(2) . 6_557 ?
O3 La1 O5 78.21(19) . 6_557 ?
O3 La1 O5 148.88(19) 6_557 6_557 ?
O2 La1 O5 69.9(2) 6_557 . ?
O2 La1 O5 70.0(2) . . ?
O3 La1 O5 148.89(19) . . ?
O3 La1 O5 78.21(19) 6_557 . ?
O5 La1 O5 132.1(3) 6_557 . ?
O2 La1 O6 67.8(2) 6_557 6_557 ?
O2 La1 O6 123.6(2) . 6_557 ?
O3 La1 O6 108.50(19) . 6_557 ?
O3 La1 O6 61.07(19) 6_557 6_557 ?
O5 La1 O6 118.9(2) 6_557 6_557 ?
O5 La1 O6 66.5(2) . 6_557 ?
O2 La1 O6 123.6(2) 6_557 . ?
O2 La1 O6 67.8(2) . . ?
O3 La1 O6 61.07(19) . . ?
O3 La1 O6 108.50(19) 6_557 . ?
O5 La1 O6 66.5(2) 6_557 . ?
O5 La1 O6 118.9(2) . . ?
O6 La1 O6 168.1(3) 6_557 . ?
O2 La1 O7 67.1(2) 6_557 6_557 ?
O2 La1 O7 120.5(2) . 6_557 ?
O3 La1 O7 75.32(19) . 6_557 ?
O3 La1 O7 98.1(2) 6_557 6_557 ?
O5 La1 O7 62.3(2) 6_557 6_557 ?
O5 La1 O7 121.4(2) . 6_557 ?
O6 La1 O7 61.54(17) 6_557 6_557 ?
O6 La1 O7 117.51(16) . 6_557 ?
O2 La1 O7 120.5(2) 6_557 . ?
O2 La1 O7 67.1(2) . . ?
O3 La1 O7 98.1(2) . . ?
O3 La1 O7 75.32(19) 6_557 . ?
O5 La1 O7 121.4(2) 6_557 . ?
O5 La1 O7 62.3(2) . . ?
O6 La1 O7 117.51(17) 6_557 . ?
O6 La1 O7 61.55(17) . . ?
O7 La1 O7 171.9(3) 6_557 . ?
O2 La1 Cu4 35.14(16) 6_557 6_557 ?
O2 La1 Cu4 86.20(14) . 6_557 ?
O3 La1 Cu4 103.77(13) . 6_557 ?
O3 La1 Cu4 127.01(14) 6_557 6_557 ?
O5 La1 Cu4 49.29(18) 6_557 6_557 ?
O5 La1 Cu4 103.14(16) . 6_557 ?
O6 La1 Cu4 71.04(14) 6_557 6_557 ?
O6 La1 Cu4 115.68(14) . 6_557 ?
O7 La1 Cu4 35.62(14) 6_557 6_557 ?
O7 La1 Cu4 152.45(14) . 6_557 ?
O2 La1 Cu4 86.20(14) 6_557 . ?
O2 La1 Cu4 35.14(16) . . ?
O3 La1 Cu4 127.01(14) . . ?
O3 La1 Cu4 103.77(13) 6_557 . ?
O5 La1 Cu4 103.14(16) 6_557 . ?
O5 La1 Cu4 49.29(17) . . ?
O6 La1 Cu4 115.68(14) 6_557 . ?
O6 La1 Cu4 71.04(14) . . ?
O7 La1 Cu4 152.45(14) 6_557 . ?
O7 La1 Cu4 35.62(14) . . ?
Cu4 La1 Cu4 116.91(4) 6_557 . ?
O8 Cu1 O8 175.8(4) . 3_775 ?
O8 Cu1 O8 89.923(16) . 4_575 ?
O8 Cu1 O8 89.925(14) 3_775 4_575 ?
O8 Cu1 O8 89.926(14) . 2_755 ?
O8 Cu1 O8 89.925(16) 3_775 2_755 ?
O8 Cu1 O8 175.8(4) 4_575 2_755 ?
O8 Cu1 O17 92.08(18) . . ?
O8 Cu1 O17 92.08(18) 3_775 . ?
O8 Cu1 O17 92.08(18) 4_575 . ?
O8 Cu1 O17 92.08(18) 2_755 . ?
O8 Cu1 K1 87.92(18) . . ?
O8 Cu1 K1 87.92(18) 3_775 . ?
O8 Cu1 K1 87.92(18) 4_575 . ?
O8 Cu1 K1 87.92(18) 2_755 . ?
O17 Cu1 K1 180.0 . . ?
O8 La2 O8 72.2(5) . 4_575 ?
O8 La2 O8 112.8(10) . 3_775 ?
O8 La2 O8 72.2(5) 4_575 3_775 ?
O8 La2 O8 72.2(5) . 2_755 ?
O8 La2 O8 112.8(10) 4_575 2_755 ?
O8 La2 O8 72.2(5) 3_775 2_755 ?
O6 Cu2 O6 155.6(4) 7_757 . ?
O6 Cu2 O7 89.0(2) 7_757 7_757 ?
O6 Cu2 O7 87.0(2) . 7_757 ?
O6 Cu2 O7 87.0(2) 7_757 . ?
O6 Cu2 O7 89.0(2) . . ?
O7 Cu2 O7 161.3(4) 7_757 . ?
O6 Cu2 La1 119.16(19) 7_757 . ?
O6 Cu2 La1 45.6(2) . . ?
O7 Cu2 La1 120.96(19) 7_757 . ?
O7 Cu2 La1 47.35(19) . . ?
O6 Cu2 La1 45.6(2) 7_757 2_755 ?
O6 Cu2 La1 119.16(19) . 2_755 ?
O7 Cu2 La1 47.35(19) 7_757 2_755 ?
O7 Cu2 La1 120.96(19) . 2_755 ?
La1 Cu2 La1 119.65(4) . 2_755 ?
O1 Cu3 O4 174.5(3) . 6_557 ?
O1 Cu3 O13 84.5(3) . . ?
O4 Cu3 O13 92.0(3) 6_557 . ?
O1 Cu3 O2 86.1(3) . . ?
O4 Cu3 O2 96.4(3) 6_557 . ?
O13 Cu3 O2 164.8(3) . . ?
O1 Cu3 O6 88.1(3) . . ?
O4 Cu3 O6 97.0(3) 6_557 . ?
O13 Cu3 O6 106.8(3) . . ?
O2 Cu3 O6 84.7(2) . . ?
O1 Cu3 Cu4 46.2(2) . . ?
O4 Cu3 Cu4 136.4(2) 6_557 . ?
O13 Cu3 Cu4 129.8(2) . . ?
O2 Cu3 Cu4 40.01(19) . . ?
O6 Cu3 Cu4 83.68(17) . . ?
O1 Cu3 K2 126.0(2) . . ?
O4 Cu3 K2 48.9(2) 6_557 . ?
O13 Cu3 K2 49.6(2) . . ?
O2 Cu3 K2 130.50(19) . . ?
O6 Cu3 K2 127.01(17) . . ?
Cu4 Cu3 K2 149.28(5) . . ?
O9 Cu4 O10 95.7(3) . . ?
O9 Cu4 O2 84.6(3) . . ?
O10 Cu4 O2 174.3(3) . . ?
O9 Cu4 O7 167.3(3) . . ?
O10 Cu4 O7 85.7(3) . . ?
O2 Cu4 O7 92.8(2) . . ?
O9 Cu4 O1 107.7(3) . . ?
O10 Cu4 O1 105.3(3) . . ?
O2 Cu4 O1 80.0(3) . . ?
O7 Cu4 O1 84.0(3) . . ?
O9 Cu4 Cu3 99.4(2) . . ?
O10 Cu4 Cu3 143.7(2) . . ?
O2 Cu4 Cu3 41.5(2) . . ?
O7 Cu4 Cu3 86.58(19) . . ?
O1 Cu4 Cu3 38.5(2) . . ?
O9 Cu4 La1 120.1(2) . . ?
O10 Cu4 La1 129.0(2) . . ?
O2 Cu4 La1 46.96(16) . . ?
O7 Cu4 La1 51.65(19) . . ?
O1 Cu4 La1 97.2(2) . . ?
Cu3 Cu4 La1 68.87(3) . . ?
O9 Cu4 K4 49.1(3) . . ?
O10 Cu4 K4 50.5(3) . . ?
O2 Cu4 K4 131.6(3) . . ?
O7 Cu4 K4 135.5(3) . . ?
O1 Cu4 K4 99.3(3) . . ?
Cu3 Cu4 K4 122.9(2) . . ?
La1 Cu4 K4 162.74(19) . . ?
O3 K1 O3 167.1(2) 6_557 3_775 ?
O3 K1 O3 114.6(2) 6_557 8_777 ?
O3 K1 O3 66.9(2) 3_775 8_777 ?
O3 K1 O3 73.05(11) 6_557 7_757 ?
O3 K1 O3 118.6(2) 3_775 7_757 ?
O3 K1 O3 73.05(11) 8_777 7_757 ?
O3 K1 O3 118.6(2) 6_557 2_755 ?
O3 K1 O3 73.05(11) 3_775 2_755 ?
O3 K1 O3 96.0(2) 8_777 2_755 ?
O3 K1 O3 66.9(2) 7_757 2_755 ?
O3 K1 O3 73.05(11) 6_557 5_577 ?
O3 K1 O3 96.0(2) 3_775 5_577 ?
O3 K1 O3 73.05(11) 8_777 5_577 ?
O3 K1 O3 114.6(2) 7_757 5_577 ?
O3 K1 O3 167.1(3) 2_755 5_577 ?
O3 K1 O3 96.0(2) 6_557 4_575 ?
O3 K1 O3 73.05(11) 3_775 4_575 ?
O3 K1 O3 118.6(2) 8_777 4_575 ?
O3 K1 O3 167.1(2) 7_757 4_575 ?
O3 K1 O3 114.6(2) 2_755 4_575 ?
O3 K1 O3 66.9(2) 5_577 4_575 ?
O3 K1 O3 66.9(2) 6_557 . ?
O3 K1 O3 114.6(2) 3_775 . ?
O3 K1 O3 167.1(2) 8_777 . ?
O3 K1 O3 96.0(2) 7_757 . ?
O3 K1 O3 73.05(11) 2_755 . ?
O3 K1 O3 118.6(2) 5_577 . ?
O3 K1 O3 73.05(11) 4_575 . ?
O3 K1 Cu1 122.68(12) 6_557 . ?
O3 K1 Cu1 57.32(12) 3_775 . ?
O3 K1 Cu1 122.68(12) 8_777 . ?
O3 K1 Cu1 122.68(12) 7_757 . ?
O3 K1 Cu1 57.32(12) 2_755 . ?
O3 K1 Cu1 122.68(12) 5_577 . ?
O3 K1 Cu1 57.32(12) 4_575 . ?
O3 K1 Cu1 57.32(12) . . ?
O3 K1 Cu1 57.32(12) 6_557 5_577 ?
O3 K1 Cu1 122.68(12) 3_775 5_577 ?
O3 K1 Cu1 57.32(12) 8_777 5_577 ?
O3 K1 Cu1 57.32(12) 7_757 5_577 ?
O3 K1 Cu1 122.68(12) 2_755 5_577 ?
O3 K1 Cu1 57.32(12) 5_577 5_577 ?
O3 K1 Cu1 122.68(12) 4_575 5_577 ?
O3 K1 Cu1 122.68(12) . 5_577 ?
Cu1 K1 Cu1 180.0 . 5_577 ?
O3 K1 La1 33.47(12) 6_557 . ?
O3 K1 La1 146.53(12) 3_775 . ?
O3 K1 La1 146.53(12) 8_777 . ?
O3 K1 La1 83.55(12) 7_757 . ?
O3 K1 La1 96.45(12) 2_755 . ?
O3 K1 La1 96.45(12) 5_577 . ?
O3 K1 La1 83.55(12) 4_575 . ?
O3 K1 La1 33.47(12) . . ?
Cu1 K1 La1 90.0 . . ?
Cu1 K1 La1 90.0 5_577 . ?
O3 K1 La1 146.53(12) 6_557 3_775 ?
O3 K1 La1 33.47(12) 3_775 3_775 ?
O3 K1 La1 33.47(12) 8_777 3_775 ?
O3 K1 La1 96.45(12) 7_757 3_775 ?
O3 K1 La1 83.55(12) 2_755 3_775 ?
O3 K1 La1 83.55(12) 5_577 3_775 ?
O3 K1 La1 96.45(12) 4_575 3_775 ?
O3 K1 La1 146.53(12) . 3_775 ?
Cu1 K1 La1 90.0 . 3_775 ?
Cu1 K1 La1 90.0 5_577 3_775 ?
La1 K1 La1 180.0 . 3_775 ?
O22 K2 O22 156(2) 6_557 11_665 ?
O22 K2 O4 85.7(12) 6_557 11_665 ?
O22 K2 O4 78.4(12) 11_665 11_665 ?
O22 K2 O4 78.4(12) 6_557 6_557 ?
O22 K2 O4 85.7(12) 11_665 6_557 ?
O4 K2 O4 97.6(3) 11_665 6_557 ?
O22 K2 O13 91.0(12) 6_557 . ?
O22 K2 O13 96.7(12) 11_665 . ?
O4 K2 O13 157.2(3) 11_665 . ?
O4 K2 O13 59.7(2) 6_557 . ?
O22 K2 O13 96.7(12) 6_557 16_667 ?
O22 K2 O13 91.0(12) 11_665 16_667 ?
O4 K2 O13 59.7(2) 11_665 16_667 ?
O4 K2 O13 157.2(3) 6_557 16_667 ?
O13 K2 O13 143.1(3) . 16_667 ?
O22 K2 Cu3 94.5(12) 6_557 . ?
O22 K2 Cu3 80.6(12) 11_665 . ?
O4 K2 Cu3 126.06(19) 11_665 . ?
O4 K2 Cu3 31.57(14) 6_557 . ?
O13 K2 Cu3 31.67(16) . . ?
O13 K2 Cu3 167.86(19) 16_667 . ?
O22 K2 Cu3 80.6(12) 6_557 16_667 ?
O22 K2 Cu3 94.5(12) 11_665 16_667 ?
O4 K2 Cu3 31.57(14) 11_665 16_667 ?
O4 K2 Cu3 126.06(19) 6_557 16_667 ?
O13 K2 Cu3 167.87(19) . 16_667 ?
O13 K2 Cu3 31.67(16) 16_667 16_667 ?
Cu3 K2 Cu3 156.95(14) . 16_667 ?
O22 K2 K5 135.8(12) 6_557 3_765 ?
O22 K2 K5 66.5(12) 11_665 3_765 ?
O4 K2 K5 134.3(2) 11_665 3_765 ?
O4 K2 K5 107.4(2) 6_557 3_765 ?
O13 K2 K5 59.3(3) . 3_765 ?
O13 K2 K5 91.7(3) 16_667 3_765 ?
Cu3 K2 K5 76.92(19) . 3_765 ?
Cu3 K2 K5 121.95(19) 16_667 3_765 ?
O22 K2 K5 66.5(12) 6_557 14_547 ?
O22 K2 K5 135.8(12) 11_665 14_547 ?
O4 K2 K5 107.4(2) 11_665 14_547 ?
O4 K2 K5 134.3(2) 6_557 14_547 ?
O13 K2 K5 91.7(3) . 14_547 ?
O13 K2 K5 59.3(3) 16_667 14_547 ?
Cu3 K2 K5 121.95(19) . 14_547 ?
Cu3 K2 K5 76.92(19) 16_667 14_547 ?
K5 K2 K5 81.4(4) 3_765 14_547 ?
O11 K3 O16 130.8(6) . . ?
O11 K3 O16' 95.9(11) . . ?
O11 K3 K3 64.5(4) . 6_557 ?
O16 K3 K3 138.1(6) . 6_557 ?
O11 K3 O15 158.7(4) . . ?
O16 K3 O15 68.5(5) . . ?
O16' K3 O15 95.5(12) . . ?
K3 K3 O15 95.3(4) 6_557 . ?
O11 K3 O11 69.7(3) . 6_557 ?
O16 K3 O11 157.1(6) . 6_557 ?
O16' K3 O11 157.6(11) . 6_557 ?
K3 K3 O11 54.4(3) 6_557 6_557 ?
O15 K3 O11 93.6(4) . 6_557 ?
O11 K3 O22 99.8(11) . 16_666 ?
O16 K3 O22 72.4(12) . 16_666 ?
K3 K3 O22 149.3(11) 6_557 16_666 ?
O15 K3 O22 95.0(12) . 16_666 ?
O11 K3 O22 96.1(12) 6_557 16_666 ?
K4 K4 O19 155.3(9) 16_666 . ?
K4 K4 O20 92.7(8) 16_666 10_644 ?
O19 K4 O20 74.7(9) . 10_644 ?
K4 K4 O20 55.3(6) 16_666 7_757 ?
O19 K4 O20 104.4(9) . 7_757 ?
O20 K4 O20 96.9(6) 10_644 7_757 ?
K4 K4 O9 127.6(5) 16_666 . ?
O19 K4 O9 73.6(9) . . ?
O20 K4 O9 134.4(6) 10_644 . ?
O20 K4 O9 122.2(5) 7_757 . ?
K4 K4 O10 84.1(8) 16_666 . ?
O19 K4 O10 98.6(9) . . ?
O20 K4 O10 155.4(6) 10_644 . ?
O20 K4 O10 61.3(3) 7_757 . ?
O9 K4 O10 62.0(3) . . ?
K4 K4 O10 67.4(7) 16_666 16_666 ?
O19 K4 O10 121.6(9) . 16_666 ?
O20 K4 O10 62.8(4) 10_644 16_666 ?
O20 K4 O10 118.2(5) 7_757 16_666 ?
O9 K4 O10 109.6(4) . 16_666 ?
O10 K4 O10 135.8(5) . 16_666 ?
K4 K4 O14 105.4(6) 16_666 7_757 ?
O19 K4 O14 54.6(8) . 7_757 ?
O20 K4 O14 89.9(5) 10_644 7_757 ?
O20 K4 O14 50.4(3) 7_757 7_757 ?
O9 K4 O14 97.4(4) . 7_757 ?
O10 K4 O14 67.7(3) . 7_757 ?
O10 K4 O14 150.5(4) 16_666 7_757 ?
K4 K4 O21 142.6(10) 16_666 . ?
O19 K4 O21 53.6(9) . . ?
O20 K4 O21 71.6(5) 10_644 . ?
O20 K4 O21 156.8(6) 7_757 . ?
O9 K4 O21 63.4(4) . . ?
O10 K4 O21 123.9(5) . . ?
O10 K4 O21 75.3(4) 16_666 . ?
O14 K4 O21 108.2(5) 7_757 . ?
K4 K4 O19 14.5(5) 16_666 16_666 ?
O19 K4 O19 141.4(14) . 16_666 ?
O20 K4 O19 81.4(6) 10_644 16_666 ?
O20 K4 O19 48.7(6) 7_757 16_666 ?
O9 K4 O19 141.4(6) . 16_666 ?
O10 K4 O19 90.7(6) . 16_666 ?
O10 K4 O19 70.0(5) 16_666 16_666 ?
O14 K4 O19 96.3(6) 7_757 16_666 ?
O21 K4 O19 143.0(6) . 16_666 ?
K4 K4 Cu4 113.0(8) 16_666 . ?
O19 K4 Cu4 77.7(8) . . ?
O20 K4 Cu4 152.4(6) 10_644 . ?
O20 K4 Cu4 90.3(3) 7_757 . ?
O9 K4 Cu4 31.93(19) . . ?
O10 K4 Cu4 32.17(18) . . ?
O10 K4 Cu4 135.2(4) 16_666 . ?
O14 K4 Cu4 74.3(3) 7_757 . ?
O21 K4 Cu4 91.7(4) . . ?
O19 K4 Cu4 122.0(5) 16_666 . ?
K4 K4 K5 129.2(3) 16_666 7_757 ?
O19 K4 K5 26.9(9) . 7_757 ?
O20 K4 K5 55.8(5) 10_644 7_757 ?
O20 K4 K5 87.2(5) 7_757 7_757 ?
O9 K4 K5 100.2(5) . 7_757 ?
O10 K4 K5 108.4(4) . 7_757 ?
O10 K4 K5 115.8(4) 16_666 7_757 ?
O14 K4 K5 45.2(3) 7_757 7_757 ?
O21 K4 K5 69.6(5) . 7_757 ?
O19 K4 K5 114.8(6) 16_666 7_757 ?
Cu4 K4 K5 98.2(4) . 7_757 ?
O18 K5 O19 125.4(11) 5_567 7_757 ?
O18 K5 O18 17.2(8) 5_567 . ?
O19 K5 O18 119.5(10) 7_757 . ?
O18 K5 O14 75.4(6) 5_567 . ?
O19 K5 O14 66.3(9) 7_757 . ?
O18 K5 O14 84.7(6) . . ?
O18 K5 O14 70.2(5) 5_567 3_765 ?
O19 K5 O14 156.2(11) 7_757 3_765 ?
O18 K5 O14 80.6(5) . 3_765 ?
O14 K5 O14 106.1(6) . 3_765 ?
O18 K5 O20 156.1(10) 5_567 14_547 ?
O19 K5 O20 57.6(8) 7_757 14_547 ?
O18 K5 O20 171.3(8) . 14_547 ?
O14 K5 O20 86.7(5) . 14_547 ?
O14 K5 O20 100.5(5) 3_765 14_547 ?
O18 K5 K5 36.3(7) 5_567 3_765 ?
O19 K5 K5 126.2(12) 7_757 3_765 ?
O18 K5 K5 53.5(5) . 3_765 ?
O14 K5 K5 60.0(6) . 3_765 ?
O14 K5 K5 53.5(5) 3_765 3_765 ?
O20 K5 K5 120.3(4) 14_547 3_765 ?
O18 K5 K5 53.6(7) 5_567 5_567 ?
O19 K5 K5 101.8(10) 7_757 5_567 ?
O18 K5 K5 36.4(5) . 5_567 ?
O14 K5 K5 106.5(6) . 5_567 ?
O14 K5 K5 102.1(6) 3_765 5_567 ?
O20 K5 K5 149.3(4) 14_547 5_567 ?
K5 K5 K5 89.93(4) 3_765 5_567 ?
O18 K5 C7 78.1(5) 5_567 3_765 ?
O19 K5 C7 156.5(10) 7_757 3_765 ?
O18 K5 C7 82.5(5) . 3_765 ?
O14 K5 C7 128.6(7) . 3_765 ?
O14 K5 C7 22.6(3) 3_765 3_765 ?
O20 K5 C7 101.9(5) 14_547 3_765 ?
K5 K5 C7 72.6(6) 3_765 3_765 ?
K5 K5 C7 91.4(7) 5_567 3_765 ?
O18 K5 K4 133.3(7) 5_567 7_757 ?
O19 K5 K4 26.8(9) 7_757 7_757 ?
O18 K5 K4 136.4(6) . 7_757 ?
O14 K5 K4 59.0(4) . 7_757 ?
O14 K5 K4 129.5(6) 3_765 7_757 ?
O20 K5 K4 37.5(3) 14_547 7_757 ?
K5 K5 K4 114.6(6) 3_765 7_757 ?
K5 K5 K4 128.1(7) 5_567 7_757 ?
C7 K5 K4 138.3(5) 3_765 7_757 ?
O18 K5 K5 10.0(5) 5_567 7_757 ?
O19 K5 K5 121.0(8) 7_757 7_757 ?
O18 K5 K5 7.4(3) . 7_757 ?
O14 K5 K5 79.5(5) . 7_757 ?
O14 K5 K5 77.3(4) 3_765 7_757 ?
O20 K5 K5 164.7(8) 14_547 7_757 ?
K5 K5 K5 46.3(5) 3_765 7_757 ?
K5 K5 K5 43.8(5) 5_567 7_757 ?
C7 K5 K5 81.9(3) 3_765 7_757 ?
K4 K5 K5 134.3(3) 7_757 7_757 ?
O18 K5 K2 129.4(6) 5_567 3_765 ?
O19 K5 K2 104.9(8) 7_757 3_765 ?
O18 K5 K2 133.7(5) . 3_765 ?
O14 K5 K2 127.5(5) . 3_765 ?
O14 K5 K2 60.5(3) 3_765 3_765 ?
O20 K5 K2 52.2(3) 14_547 3_765 ?
K5 K5 K2 109.9(6) 3_765 3_765 ?
K5 K5 K2 125.6(6) 5_567 3_765 ?
C7 K5 K2 51.9(3) 3_765 3_765 ?
K4 K5 K2 89.6(3) 7_757 3_765 ?
K5 K5 K2 133.8(2) 7_757 3_765 ?
O22' K5' O19 74(2) 13_566 7_757 ?
O22' K5' O19 110(2) 9_545 7_757 ?
O19 K5' O19 163.2(15) 3_765 7_757 ?
O19 K5' O18 88.2(8) 3_765 5_567 ?
O19 K5' O18 75.1(8) 7_757 5_567 ?
O22' K5' O18 102(2) 13_566 . ?
O22' K5' O18 108(2) 9_545 . ?
O19 K5' O18 75.1(8) 3_765 . ?
O19 K5' O18 88.2(8) 7_757 . ?
O18 K5' O18 17.5(7) 5_567 . ?
O22' K5' K4 78(2) 13_566 7_757 ?
O22' K5' K4 103(2) 9_545 7_757 ?
O19 K5' K4 168.4(8) 3_765 7_757 ?
O19 K5' K4 9.4(6) 7_757 7_757 ?
O18 K5' K4 81.5(4) 5_567 7_757 ?
O18 K5' K4 95.8(4) . 7_757 ?
O22' K5' K4 103(2) 13_566 3_765 ?
O22' K5' K4 78(2) 9_545 3_765 ?
O19 K5' K4 9.4(6) 3_765 3_765 ?
O19 K5' K4 168.4(8) 7_757 3_765 ?
O18 K5' K4 95.8(4) 5_567 3_765 ?
O18 K5' K4 81.5(4) . 3_765 ?
K4 K5' K4 177.2(6) 7_757 3_765 ?
C8 O1 Cu3 112.8(7) . . ?
C8 O1 Cu4 142.3(7) . . ?
Cu3 O1 Cu4 95.3(3) . . ?
C4 O2 Cu4 112.5(6) . . ?
C4 O2 Cu3 113.6(6) . . ?
Cu4 O2 Cu3 98.5(2) . . ?
C4 O2 La1 123.9(5) . . ?
Cu4 O2 La1 97.9(3) . . ?
Cu3 O2 La1 106.6(2) . . ?
C3 O3 La1 120.3(5) . . ?
C3 O3 K1 122.2(5) . . ?
La1 O3 K1 109.9(2) . . ?
C15 O4 Cu3 123.1(6) . 6_557 ?
C15 O4 K2 135.8(6) . 11_664 ?
Cu3 O4 K2 99.6(3) 6_557 11_664 ?
C15 O5 La1 144.9(7) . . ?
C2 O6 Cu2 112.8(5) . . ?
C2 O6 Cu3 119.0(6) . . ?
Cu2 O6 Cu3 101.9(3) . . ?
C2 O6 La1 119.3(5) . . ?
Cu2 O6 La1 103.0(3) . . ?
Cu3 O6 La1 98.1(2) . . ?
C1 O7 Cu2 110.6(6) . . ?
C1 O7 Cu4 108.7(5) . . ?
Cu2 O7 Cu4 113.0(3) . . ?
C1 O7 La1 130.4(6) . . ?
Cu2 O7 La1 100.2(2) . . ?
Cu4 O7 La1 92.7(2) . . ?
C3 O8 Cu1 122.4(6) . . ?
C3 O8 La2 152.6(8) . . ?
C5 O9 Cu4 115.6(6) . . ?
C5 O9 K4 144.4(7) . . ?
Cu4 O9 K4 99.0(4) . . ?
C6 O10 Cu4 113.1(6) . . ?
C6 O10 K4 149.5(7) . . ?
Cu4 O10 K4 97.4(4) . . ?
C6 O10 K4 122.2(6) . 16_666 ?
Cu4 O10 K4 122.8(4) . 16_666 ?
K4 O10 K4 28.6(5) . 16_666 ?
C5 O11 K3 147.2(8) . . ?
C5 O11 K3 123.1(7) . 6_557 ?
K3 O11 K3 61.1(4) . 6_557 ?
C7 O13 Cu3 112.6(7) . . ?
C7 O13 K2 129.4(7) . . ?
Cu3 O13 K2 98.7(3) . . ?
C7 O14 K5 142.1(9) . . ?
C7 O14 K5 97.8(9) . 3_765 ?
K5 O14 K5 66.5(6) . 3_765 ?
C7 O14 K4 127.2(8) . 7_757 ?
K5 O14 K4 75.7(5) . 7_757 ?
K5 O14 K4 135.0(5) 3_765 7_757 ?
K3 O15 K3 178.0(13) 7_657 . ?
O18 O18 K5 126.3(8) 5_567 7_757 ?
O18 O18 K5 126.3(8) 5_567 5_567 ?
K5 O18 K5 107.3(15) 7_757 5_567 ?
O18 O18 K5 36.5(5) 5_567 . ?
K5 O18 K5 162.6(8) 7_757 . ?
K5 O18 K5 89.9(10) 5_567 . ?
O18 O18 K5 36.5(5) 5_567 3_765 ?
K5 O18 K5 89.9(10) 7_757 3_765 ?
K5 O18 K5 162.6(8) 5_567 3_765 ?
K5 O18 K5 72.9(10) . 3_765 ?
O18 O18 K5' 81.2(4) 5_567 . ?
O18 O18 K5' 81.2(4) 5_567 3_765 ?
K5 O18 K5' 45.1(6) 7_757 3_765 ?
K5 O18 K5' 152.3(10) 5_567 3_765 ?
K5 O18 K5' 117.7(8) . 3_765 ?
K5 O18 K5' 44.8(4) 3_765 3_765 ?
K5' O18 K5' 162.5(7) . 3_765 ?
K4 O19 K5 126.3(15) . 7_757 ?
K4 O19 K5' 158.4(13) . 3_765 ?
K5 O19 K5' 54.8(9) 7_757 3_765 ?
K4 O19 K4 10.1(4) . 16_666 ?
K5 O19 K4 116.7(12) 7_757 16_666 ?
K5' O19 K4 158.7(10) 3_765 16_666 ?
K4 O20 K4 32.0(6) 12_565 7_757 ?
K4 O20 K5 86.7(6) 12_565 14_547 ?
K4 O20 K5 109.8(5) 7_757 14_547 ?
K2 O22 K3 147(2) 11_664 16_666 ?
O7 C1 C6 109.5(8) . . ?
O7 C1 C2 111.5(9) . 7_757 ?
C6 C1 C2 112.6(8) . 7_757 ?
O7 C1 H1 107.7 . . ?
C6 C1 H1 107.7 . . ?
C2 C1 H1 107.7 7_757 . ?
O6 C2 C3 110.2(8) . . ?
O6 C2 C1 112.2(8) . 7_757 ?
C3 C2 C1 110.0(8) . 7_757 ?
O6 C2 H2 108.1 . . ?
C3 C2 H2 108.1 . . ?
C1 C2 H2 108.1 7_757 . ?
O3 C3 O8 126.5(9) . . ?
O3 C3 C2 119.4(8) . . ?
O8 C3 C2 114.1(8) . . ?
O2 C4 C4 113.7(4) . 6_557 ?
O2 C4 C5 109.5(8) . . ?
C4 C4 C5 110.3(10) 6_557 . ?
O2 C4 H6 107.7 . . ?
C4 C4 H6 107.7 6_557 . ?
C5 C4 H6 107.7 . . ?
O11 C5 O9 125.0(9) . . ?
O11 C5 C4 118.3(9) . . ?
O9 C5 C4 116.7(8) . . ?
O10 C6 O12 122.7(9) . . ?
O10 C6 C1 120.0(8) . . ?
O12 C6 C1 117.0(9) . . ?
O13 C7 O14 123.1(11) . . ?
O13 C7 C8 118.3(10) . . ?
O14 C7 C8 118.6(10) . . ?
O13 C7 K5 117.9(7) . 3_765 ?
O14 C7 K5 59.6(8) . 3_765 ?
C8 C7 K5 92.5(7) . 3_765 ?
O1 C8 C7 109.0(9) . . ?
O1 C8 C8 111.8(7) . 7_757 ?
C7 C8 C8 111.3(12) . 7_757 ?
O1 C8 H13 108.2 . . ?
C7 C8 H13 108.2 . . ?
C8 C8 H13 108.2 7_757 . ?
O5 C15 O4 124.5(9) . . ?
O5 C15 C16 117.9(9) . . ?
O4 C15 C16 117.5(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         1.251
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.142

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

data_2_b
_database_code_depnum_ccdc_archive 'CCDC 1906788'
loop_
_audit_author_name
_audit_author_address
'Feng Xu'
;Hunan University
China
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT412_2_b                 
;
PROBLEM: Short Intra XH3 .. XHn     H16B     ..H16B     .       1.77 Ang.
RESPONSE: This B-level alert arises from the diffraction data being slightly weak.
;
_vrf_PLAT430_2_b                 
;
PROBLEM: Short Inter D...A Contact  O10      ..O20      .       2.82 Ang.
RESPONSE: These B-level alerts arise from the disordered solvent molecules.
;
_vrf_PLAT430_2_b_2               
;
PROBLEM: Short Inter D...A Contact  O11      ..O21      .       2.78 Ang.
RESPONSE: These B-level alerts arise from the disordered solvent molecules.
;
_vrf_PLAT430_2_b_3               
;
PROBLEM: Short Inter D...A Contact  O12      ..O21      .       2.76 Ang.
RESPONSE: These B-level alerts arise from the disordered solvent molecules.
;
_vrf_PLAT430_2_b_4               
;
PROBLEM: Short Inter D...A Contact  O14      ..O20      .       2.67 Ang.
RESPONSE: These B-level alerts arise from the disordered solvent molecules.
;
_vrf_PLAT430_2_b_5               
;
PROBLEM: Short Inter D...A Contact  O21      ..O19      .       2.80 Ang.
RESPONSE: These B-level alerts arise from the disordered solvent molecules.
;
# Added during the CSD deposition process: Friday 11 March 2022 03:33 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H28 Ce2.02 Cu10.98 K6.70 O70.58'
_chemical_formula_weight         2880.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'

_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'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   23.212(3)
_cell_length_b                   23.212(3)
_cell_length_c                   18.090(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9747(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    423(2)
_cell_measurement_reflns_used    1232
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      19.64

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_F_000             5280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    3.651
_shelx_estimated_absorpt_T_min   0.487
_shelx_estimated_absorpt_T_max   0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4867
_exptl_absorpt_correction_T_max  0.6482
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      423(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44073
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.775
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6032
_reflns_number_gt                5345
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.994

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0888P)²+96.5651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6032
_refine_ls_number_parameters     353
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1624
_refine_ls_wR_factor_gt          0.1532
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.070
_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
Ce1 Ce 0.13357(2) 0.13357(2) 0.000000 0.02793(19) Uani 1 2 d S T P A .
Ce2 Ce 0.000000 0.000000 -0.261(3) 0.04(2) Uiso 0.021(6) 4 d S . P A 2
Cu1 Cu 0.000000 0.000000 -0.20048(11) 0.0286(6) Uani 0.979(6) 4 d S T P A 1
Cu2 Cu 0.000000 0.20988(7) 0.000000 0.0301(3) Uani 1 2 d S T P A .
Cu3 Cu 0.10514(7) 0.27546(6) -0.07994(8) 0.0357(3) Uani 1 1 d . . . . .
Cu4 Cu 0.11277(6) 0.26154(6) 0.08728(8) 0.0361(3) Uani 1 1 d . . . . .
K1 K 0.000000 0.000000 0.000000 0.0280(10) Uani 1 8 d S T P A .
K2 K 0.14382(18) 0.35618(18) -0.250000 0.0761(17) Uani 1 2 d S T P . .
K3 K 0.3831(4) 0.3241(4) 0.0618(5) 0.057(2) Uani 0.4 1 d . . P . .
K4 K 0.1307(7) 0.3793(6) 0.2134(10) 0.073(4) Uani 0.25 1 d . . P . .
K5 K -0.0511(12) 0.4964(12) -0.1042(14) 0.113(6) Uani 0.25 1 d . U P B 1
K5' K -0.1366(6) 0.500000 0.000000 0.058(3) Uani 0.3 2 d S T P B 2
O1 O 0.0597(4) 0.3032(4) 0.0002(7) 0.051(2) Uani 1 1 d . . . . .
O2 O 0.1568(3) 0.2382(3) -0.0015(5) 0.0325(13) Uani 1 1 d . . . . .
O3 O 0.0630(3) 0.0798(3) -0.0821(4) 0.0325(16) Uani 1 1 d . . . . .
O4 O 0.2545(4) 0.1518(4) 0.1655(4) 0.0391(18) Uani 1 1 d . . . . .
O5 O 0.1631(4) 0.1679(4) 0.1311(4) 0.0344(15) Uani 1 1 d . . . . .
O6 O 0.0574(4) 0.1937(4) -0.0732(4) 0.0312(16) Uani 1 1 d . . . . .
O7 O 0.0577(4) 0.1959(4) 0.0771(5) 0.0336(17) Uani 1 1 d . . . . .
O8 O 0.0236(3) 0.0806(3) -0.1956(4) 0.0326(15) Uani 1 1 d . . . . .
O9 O 0.1775(4) 0.3114(4) 0.1064(5) 0.046(2) Uani 1 1 d . . . . .
O10 O 0.0743(4) 0.2774(4) 0.1787(5) 0.0421(19) Uani 1 1 d . . . . .
O11 O 0.2672(4) 0.3296(5) 0.0697(6) 0.053(2) Uani 1 1 d . . . . .
O12 O 0.0131(4) 0.2386(5) 0.2578(5) 0.052(2) Uani 1 1 d . . . . .
O13 O 0.0589(5) 0.3285(4) -0.1400(5) 0.049(2) Uani 1 1 d . . . . .
O14 O -0.0043(6) 0.3998(4) -0.1280(6) 0.066(3) Uani 1 1 d . . . . .
O15 O 0.500000 0.3205(15) 0.000000 0.053(7) Uani 0.4 2 d S TU P C .
O16 O 0.4613(12) 0.3522(10) 0.1705(11) 0.063(5) Uani 0.5 1 d . U P C 1
O16' O 0.398(3) 0.432(3) 0.161(4) 0.13(2) Uiso 0.35 1 d . . P C 2
O17 O 0.000000 0.000000 -0.3261(10) 0.063(5) Uani 0.979(6) 4 d S TU P A 1
O18 O 0.000000 0.500000 0.033(2) 0.058(10) Uani 0.3 2 d S TU P . .
O19 O 0.1186(11) 0.4228(10) 0.1022(14) 0.022(5) Uani 0.25 1 d . U P . .
O20 O -0.0205(5) 0.3625(4) -0.2662(5) 0.038(2) Uani 0.75 1 d . U P . .
O21 O 0.2377(9) 0.4427(6) 0.1039(8) 0.049(4) Uani 0.55 1 d . U P D 1
O22 O 0.2798(19) 0.1220(19) 0.350(2) 0.096(12) Uiso 0.4 1 d . . P E 1
O22' O 0.295(3) 0.087(3) 0.455(3) 0.083(15) Uiso 0.25 1 d . . P F 2
C1 C 0.0305(6) 0.1868(5) 0.1463(6) 0.033(2) Uani 1 1 d . . . . .
H1 H 0.049999 0.154056 0.169618 0.040 Uiso 1 1 calc R U . . .
C2 C 0.0336(5) 0.1699(5) -0.1376(6) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.054783 0.185177 -0.180167 0.034 Uiso 1 1 calc R U . . .
C3 C 0.0403(5) 0.1042(5) -0.1372(6) 0.031(2) Uani 1 1 d . . . . .
C4 C 0.2140(4) 0.2617(4) -0.0019(8) 0.037(2) Uani 1 1 d . . . . .
H6 H 0.219151 0.283156 -0.048105 0.044 Uiso 1 1 calc R U . . .
C5 C 0.2221(5) 0.3043(5) 0.0634(7) 0.041(3) Uani 1 1 d . . . . .
C6 C 0.0383(5) 0.2383(6) 0.1979(7) 0.042(3) Uani 1 1 d . . . . .
C7 C 0.0272(6) 0.3615(6) -0.1004(9) 0.053(3) Uani 1 1 d . . . . .
C8 C 0.0291(6) 0.3539(5) -0.0178(7) 0.043(3) Uani 1 1 d . . . . .
H13 H 0.050640 0.386511 0.002675 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2032(5) 0.1707(5) 0.1759(6) 0.036(2) Uani 1 1 d . . . . .
C16 C 0.1920(6) 0.1972(8) 0.2506(7) 0.055(3) Uani 1 1 d . . . . .
H16A H 0.153182 0.211319 0.252503 0.082 Uiso 1 1 calc R U . . .
H16B H 0.218316 0.228542 0.258550 0.082 Uiso 1 1 calc R U . . .
H16C H 0.197460 0.168647 0.288335 0.082 Uiso 1 1 calc R U . . .


_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
Ce1 O2 2.488(7) 6 ?
Ce1 O2 2.489(7) . ?
Ce1 O3 2.539(7) . ?
Ce1 O3 2.539(7) 6 ?
Ce1 O5 2.594(6) 6 ?
Ce1 O5 2.594(6) . ?
Ce1 O6 2.612(8) . ?
Ce1 O6 2.612(8) 6 ?
Ce1 O7 2.672(8) . ?
Ce1 O7 2.672(8) 6 ?
Ce1 Cu4 3.3985(15) 6 ?
Ce1 Cu4 3.3985(15) . ?
Ce2 O8 2.28(3) 4 ?
Ce2 O8 2.28(3) 3 ?
Ce2 O8 2.28(3) 2 ?
Ce2 O8 2.28(3) . ?
Cu1 O8 1.950(8) 3 ?
Cu1 O8 1.950(8) 4 ?
Cu1 O8 1.950(8) 2 ?
Cu1 O8 1.950(8) . ?
Cu1 O17 2.272(18) . ?
Cu1 K1 3.627(2) . ?
Cu2 O6 1.916(8) 7 ?
Cu2 O6 1.916(8) . ?
Cu2 O7 1.960(9) . ?
Cu2 O7 1.960(9) 7 ?
Cu3 O1 1.905(11) . ?
Cu3 O4 1.950(8) 6 ?
Cu3 O13 1.960(10) . ?
Cu3 O2 2.050(9) . ?
Cu3 O6 2.200(8) . ?
Cu3 Cu4 3.0474(19) . ?
Cu3 K2 3.7123(18) . ?
Cu4 O10 1.915(8) . ?
Cu4 O9 1.928(9) . ?
Cu4 O2 1.979(8) . ?
Cu4 O7 1.998(8) . ?
Cu4 O1 2.222(10) . ?
Cu4 K4 3.584(14) . ?
K1 O3 2.787(7) . ?
K1 O3 2.787(7) 6 ?
K1 O3 2.787(7) 3 ?
K1 O3 2.787(7) 8 ?
K1 O3 2.787(7) 7 ?
K1 O3 2.787(7) 2 ?
K1 O3 2.787(7) 5 ?
K1 O3 2.787(7) 4 ?
K2 O22 2.58(4) 6 ?
K2 O22 2.58(4) 11_554 ?
K2 O4 2.819(9) 6 ?
K2 O4 2.819(9) 11_554 ?
K2 O13 2.873(10) . ?
K2 O13 2.873(10) 16_554 ?
K2 K5 4.83(3) 3_565 ?
K2 K5 4.83(3) 14_454 ?
K3 O11 2.696(13) . ?
K3 O16 2.75(2) . ?
K3 O22' 2.87(6) 16 ?
K3 O22 2.90(4) 16 ?
K3 O15 2.936(8) . ?
K3 K3 2.956(18) 6 ?
K3 O11 2.989(14) 6 ?
K3 O16' 3.10(7) . ?
K4 K4 1.36(4) 16 ?
K4 O19 2.27(3) . ?
K4 O20 2.360(17) 10 ?
K4 O9 2.723(17) . ?
K4 O20 2.76(2) 7 ?
K4 O10 2.775(17) . ?
K4 O10 3.087(19) 16 ?
K4 O14 3.35(2) 7 ?
K4 K5 3.83(3) 7 ?
K4 K5 4.71(3) 10 ?
K4 K5' 4.772(19) 3_565 ?
K5 O18 1.75(4) 5_565 ?
K5 O19 2.32(4) 7 ?
K5 K5 2.38(5) 3_565 ?
K5 O14 2.53(3) . ?
K5 O18 2.76(4) . ?
K5 O14 2.76(3) 3_565 ?
K5 O20 3.11(2) 14_454 ?
K5 C7 3.35(3) 3_565 ?
K5 K5 3.77(5) 5_565 ?
K5 K5 4.45(4) 7 ?
K5' O19 2.61(3) 3_565 ?
K5' O19 2.61(3) 7 ?
K5' O22' 2.70(6) 13_455 ?
K5' O22' 2.70(6) 9_454 ?
K5' O18 3.228(17) 5_565 ?
K5' O18 3.228(17) . ?
O1 C8 1.412(15) . ?
O2 C4 1.435(11) . ?
O3 C3 1.263(13) . ?
O4 C15 1.281(15) . ?
O5 C15 1.236(14) . ?
O6 C2 1.404(13) . ?
O7 C1 1.417(14) . ?
O8 C3 1.252(13) . ?
O9 C5 1.304(15) . ?
O10 C6 1.281(16) . ?
O11 C5 1.209(15) . ?
O12 C6 1.233(14) . ?
O13 C7 1.281(16) . ?
O14 C7 1.255(18) . ?
O18 O18 1.21(8) 5_565 ?
C1 C6 1.526(16) . ?
C1 C2 1.547(15) 7 ?
C2 C3 1.533(15) . ?
C4 C5 1.551(17) . ?
C4 C4 1.57(2) 6 ?
C7 C8 1.51(2) . ?
C8 C8 1.49(2) 7 ?
C15 C16 1.507(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ce1 O2 64.9(3) 6 . ?
O2 Ce1 O3 138.0(3) 6 . ?
O2 Ce1 O3 127.9(3) . . ?
O2 Ce1 O3 127.9(3) 6 6 ?
O2 Ce1 O3 138.0(3) . 6 ?
O3 Ce1 O3 73.0(3) . 6 ?
O2 Ce1 O5 69.7(3) 6 6 ?
O2 Ce1 O5 70.4(3) . 6 ?
O3 Ce1 O5 78.1(2) . 6 ?
O3 Ce1 O5 148.9(2) 6 6 ?
O2 Ce1 O5 70.4(3) 6 . ?
O2 Ce1 O5 69.7(3) . . ?
O3 Ce1 O5 148.9(2) . . ?
O3 Ce1 O5 78.1(2) 6 . ?
O5 Ce1 O5 132.3(3) 6 . ?
O2 Ce1 O6 123.4(3) 6 . ?
O2 Ce1 O6 67.6(3) . . ?
O3 Ce1 O6 62.0(2) . . ?
O3 Ce1 O6 108.0(2) 6 . ?
O5 Ce1 O6 66.6(3) 6 . ?
O5 Ce1 O6 118.5(3) . . ?
O2 Ce1 O6 67.6(3) 6 6 ?
O2 Ce1 O6 123.4(3) . 6 ?
O3 Ce1 O6 108.0(2) . 6 ?
O3 Ce1 O6 62.0(2) 6 6 ?
O5 Ce1 O6 118.5(3) 6 6 ?
O5 Ce1 O6 66.6(3) . 6 ?
O6 Ce1 O6 168.5(4) . 6 ?
O2 Ce1 O7 121.4(3) 6 . ?
O2 Ce1 O7 67.7(2) . . ?
O3 Ce1 O7 98.4(2) . . ?
O3 Ce1 O7 73.7(2) 6 . ?
O5 Ce1 O7 122.4(3) 6 . ?
O5 Ce1 O7 62.0(3) . . ?
O6 Ce1 O7 61.9(2) . . ?
O6 Ce1 O7 117.0(2) 6 . ?
O2 Ce1 O7 67.7(2) 6 6 ?
O2 Ce1 O7 121.4(3) . 6 ?
O3 Ce1 O7 73.7(2) . 6 ?
O3 Ce1 O7 98.4(2) 6 6 ?
O5 Ce1 O7 62.0(3) 6 6 ?
O5 Ce1 O7 122.4(3) . 6 ?
O6 Ce1 O7 117.0(2) . 6 ?
O6 Ce1 O7 61.9(2) 6 6 ?
O7 Ce1 O7 170.4(3) . 6 ?
O2 Ce1 Cu4 35.2(2) 6 6 ?
O2 Ce1 Cu4 86.79(17) . 6 ?
O3 Ce1 Cu4 102.86(16) . 6 ?
O3 Ce1 Cu4 127.57(17) 6 6 ?
O5 Ce1 Cu4 49.0(2) 6 6 ?
O5 Ce1 Cu4 103.71(19) . 6 ?
O6 Ce1 Cu4 115.59(17) . 6 ?
O6 Ce1 Cu4 70.86(17) 6 6 ?
O7 Ce1 Cu4 153.59(17) . 6 ?
O7 Ce1 Cu4 35.98(17) 6 6 ?
O2 Ce1 Cu4 86.79(17) 6 . ?
O2 Ce1 Cu4 35.2(2) . . ?
O3 Ce1 Cu4 127.57(17) . . ?
O3 Ce1 Cu4 102.86(16) 6 . ?
O5 Ce1 Cu4 103.71(19) 6 . ?
O5 Ce1 Cu4 49.0(2) . . ?
O6 Ce1 Cu4 70.86(17) . . ?
O6 Ce1 Cu4 115.59(17) 6 . ?
O7 Ce1 Cu4 35.98(17) . . ?
O7 Ce1 Cu4 153.58(17) 6 . ?
Cu4 Ce1 Cu4 117.66(5) 6 . ?
O8 Ce2 O8 74.3(13) 4 3 ?
O8 Ce2 O8 117(3) 4 2 ?
O8 Ce2 O8 74.3(13) 3 2 ?
O8 Ce2 O8 74.3(13) 4 . ?
O8 Ce2 O8 117(3) 3 . ?
O8 Ce2 O8 74.3(13) 2 . ?
O8 Cu1 O8 89.88(2) 3 4 ?
O8 Cu1 O8 89.88(2) 3 2 ?
O8 Cu1 O8 174.8(5) 4 2 ?
O8 Cu1 O8 174.8(5) 3 . ?
O8 Cu1 O8 89.88(2) 4 . ?
O8 Cu1 O8 89.88(2) 2 . ?
O8 Cu1 O17 92.6(2) 3 . ?
O8 Cu1 O17 92.6(2) 4 . ?
O8 Cu1 O17 92.6(2) 2 . ?
O8 Cu1 O17 92.6(2) . . ?
O8 Cu1 K1 87.4(2) 3 . ?
O8 Cu1 K1 87.4(2) 4 . ?
O8 Cu1 K1 87.4(2) 2 . ?
O8 Cu1 K1 87.4(2) . . ?
O17 Cu1 K1 180.0 . . ?
O6 Cu2 O6 157.4(5) 7 . ?
O6 Cu2 O7 87.2(3) 7 . ?
O6 Cu2 O7 89.1(3) . . ?
O6 Cu2 O7 89.1(3) 7 7 ?
O6 Cu2 O7 87.2(3) . 7 ?
O7 Cu2 O7 160.9(5) . 7 ?
O6 Cu2 Ce1 120.5(2) 7 . ?
O6 Cu2 Ce1 45.5(2) . . ?
O7 Cu2 Ce1 47.5(2) . . ?
O7 Cu2 Ce1 120.7(2) 7 . ?
O6 Cu2 Ce1 45.5(2) 7 2 ?
O6 Cu2 Ce1 120.5(2) . 2 ?
O7 Cu2 Ce1 120.7(2) . 2 ?
O7 Cu2 Ce1 47.5(2) 7 2 ?
Ce1 Cu2 Ce1 120.51(5) . 2 ?
O1 Cu3 O4 174.6(4) . 6 ?
O1 Cu3 O13 84.6(4) . . ?
O4 Cu3 O13 91.2(4) 6 . ?
O1 Cu3 O2 86.6(4) . . ?
O4 Cu3 O2 96.8(3) 6 . ?
O13 Cu3 O2 165.6(4) . . ?
O1 Cu3 O6 88.3(4) . . ?
O4 Cu3 O6 96.2(3) 6 . ?
O13 Cu3 O6 107.3(4) . . ?
O2 Cu3 O6 83.8(3) . . ?
O1 Cu3 Cu4 46.6(3) . . ?
O4 Cu3 Cu4 136.8(3) 6 . ?
O13 Cu3 Cu4 130.4(3) . . ?
O2 Cu3 Cu4 40.0(2) . . ?
O6 Cu3 Cu4 83.3(2) . . ?
O1 Cu3 K2 126.4(3) . . ?
O4 Cu3 K2 48.3(3) 6 . ?
O13 Cu3 K2 49.9(3) . . ?
O2 Cu3 K2 130.2(2) . . ?
O6 Cu3 K2 127.1(2) . . ?
Cu4 Cu3 K2 149.55(6) . . ?
O10 Cu4 O9 95.4(4) . . ?
O10 Cu4 O2 173.7(4) . . ?
O9 Cu4 O2 84.6(3) . . ?
O10 Cu4 O7 85.9(4) . . ?
O9 Cu4 O7 166.7(4) . . ?
O2 Cu4 O7 92.7(3) . . ?
O10 Cu4 O1 105.7(4) . . ?
O9 Cu4 O1 107.4(4) . . ?
O2 Cu4 O1 80.2(4) . . ?
O7 Cu4 O1 85.0(4) . . ?
O10 Cu4 Cu3 144.1(3) . . ?
O9 Cu4 Cu3 99.2(3) . . ?
O2 Cu4 Cu3 41.7(2) . . ?
O7 Cu4 Cu3 87.3(2) . . ?
O1 Cu4 Cu3 38.5(3) . . ?
O10 Cu4 Ce1 129.5(3) . . ?
O9 Cu4 Ce1 119.8(3) . . ?
O2 Cu4 Ce1 46.4(2) . . ?
O7 Cu4 Ce1 51.8(2) . . ?
O1 Cu4 Ce1 97.5(3) . . ?
Cu3 Cu4 Ce1 68.88(4) . . ?
O10 Cu4 K4 50.1(4) . . ?
O9 Cu4 K4 48.5(4) . . ?
O2 Cu4 K4 131.7(3) . . ?
O7 Cu4 K4 135.6(4) . . ?
O1 Cu4 K4 100.6(4) . . ?
Cu3 Cu4 K4 123.9(3) . . ?
Ce1 Cu4 K4 161.0(3) . . ?
O3 K1 O3 65.6(3) . 6 ?
O3 K1 O3 115.6(3) . 3 ?
O3 K1 O3 168.6(3) 6 3 ?
O3 K1 O3 168.6(3) . 8 ?
O3 K1 O3 115.6(3) 6 8 ?
O3 K1 O3 65.6(3) 3 8 ?
O3 K1 O3 96.7(3) . 7 ?
O3 K1 O3 73.53(14) 6 7 ?
O3 K1 O3 116.7(3) 3 7 ?
O3 K1 O3 73.53(14) 8 7 ?
O3 K1 O3 73.53(14) . 2 ?
O3 K1 O3 116.7(3) 6 2 ?
O3 K1 O3 73.53(14) 3 2 ?
O3 K1 O3 96.7(3) 8 2 ?
O3 K1 O3 65.6(3) 7 2 ?
O3 K1 O3 116.7(3) . 5 ?
O3 K1 O3 73.53(14) 6 5 ?
O3 K1 O3 96.7(3) 3 5 ?
O3 K1 O3 73.53(14) 8 5 ?
O3 K1 O3 115.6(3) 7 5 ?
O3 K1 O3 168.6(3) 2 5 ?
O3 K1 O3 73.53(14) . 4 ?
O3 K1 O3 96.7(3) 6 4 ?
O3 K1 O3 73.53(14) 3 4 ?
O3 K1 O3 116.7(3) 8 4 ?
O3 K1 O3 168.6(3) 7 4 ?
O3 K1 O3 115.6(3) 2 4 ?
O3 K1 O3 65.6(3) 5 4 ?
O3 K1 Cu1 57.83(15) . . ?
O3 K1 Cu1 122.18(15) 6 . ?
O3 K1 Cu1 57.82(15) 3 . ?
O3 K1 Cu1 122.18(15) 8 . ?
O3 K1 Cu1 122.18(15) 7 . ?
O3 K1 Cu1 57.82(15) 2 . ?
O3 K1 Cu1 122.18(15) 5 . ?
O3 K1 Cu1 57.82(15) 4 . ?
O3 K1 Cu1 122.17(15) . 5 ?
O3 K1 Cu1 57.82(15) 6 5 ?
O3 K1 Cu1 122.18(15) 3 5 ?
O3 K1 Cu1 57.82(15) 8 5 ?
O3 K1 Cu1 57.82(15) 7 5 ?
O3 K1 Cu1 122.18(15) 2 5 ?
O3 K1 Cu1 57.82(15) 5 5 ?
O3 K1 Cu1 122.18(15) 4 5 ?
Cu1 K1 Cu1 180.0 . 5 ?
O3 K1 Ce1 32.79(15) . . ?
O3 K1 Ce1 32.79(15) 6 . ?
O3 K1 Ce1 147.21(15) 3 . ?
O3 K1 Ce1 147.21(15) 8 . ?
O3 K1 Ce1 84.32(15) 7 . ?
O3 K1 Ce1 95.68(15) 2 . ?
O3 K1 Ce1 95.68(15) 5 . ?
O3 K1 Ce1 84.32(15) 4 . ?
Cu1 K1 Ce1 90.0 . . ?
Cu1 K1 Ce1 90.0 5 . ?
O3 K1 Ce1 147.21(15) . 3 ?
O3 K1 Ce1 147.21(15) 6 3 ?
O3 K1 Ce1 32.79(15) 3 3 ?
O3 K1 Ce1 32.79(15) 8 3 ?
O3 K1 Ce1 95.68(15) 7 3 ?
O3 K1 Ce1 84.32(15) 2 3 ?
O3 K1 Ce1 84.32(15) 5 3 ?
O3 K1 Ce1 95.68(15) 4 3 ?
Cu1 K1 Ce1 90.0 . 3 ?
Cu1 K1 Ce1 90.0 5 3 ?
Ce1 K1 Ce1 180.0 . 3 ?
O22 K2 O22 139.3(19) 6 11_554 ?
O22 K2 O4 79.4(10) 6 6 ?
O22 K2 O4 74.9(10) 11_554 6 ?
O22 K2 O4 74.9(10) 6 11_554 ?
O22 K2 O4 79.4(10) 11_554 11_554 ?
O4 K2 O4 100.6(4) 6 11_554 ?
O22 K2 O13 101.3(10) 6 . ?
O22 K2 O13 91.8(10) 11_554 . ?
O4 K2 O13 58.8(3) 6 . ?
O4 K2 O13 159.3(3) 11_554 . ?
O22 K2 O13 91.8(10) 6 16_554 ?
O22 K2 O13 101.3(10) 11_554 16_554 ?
O4 K2 O13 159.3(3) 6 16_554 ?
O4 K2 O13 58.8(3) 11_554 16_554 ?
O13 K2 O13 141.9(4) . 16_554 ?
O22 K2 Cu3 71.7(10) 6 16_554 ?
O22 K2 Cu3 100.6(10) 11_554 16_554 ?
O4 K2 Cu3 128.2(2) 6 16_554 ?
O4 K2 Cu3 31.09(17) 11_554 16_554 ?
O13 K2 Cu3 167.0(2) . 16_554 ?
O13 K2 Cu3 31.5(2) 16_554 16_554 ?
O22 K2 Cu3 100.6(10) 6 . ?
O22 K2 Cu3 71.7(10) 11_554 . ?
O4 K2 Cu3 31.09(17) 6 . ?
O4 K2 Cu3 128.2(2) 11_554 . ?
O13 K2 Cu3 31.5(2) . . ?
O13 K2 Cu3 167.0(2) 16_554 . ?
Cu3 K2 Cu3 158.58(19) 16_554 . ?
O22 K2 K5 141.4(10) 6 3_565 ?
O22 K2 K5 77.6(10) 11_554 3_565 ?
O4 K2 K5 109.1(3) 6 3_565 ?
O4 K2 K5 135.8(4) 11_554 3_565 ?
O13 K2 K5 58.3(4) . 3_565 ?
O13 K2 K5 89.5(4) 16_554 3_565 ?
Cu3 K2 K5 120.4(3) 16_554 3_565 ?
Cu3 K2 K5 78.3(3) . 3_565 ?
O22 K2 K5 77.6(10) 6 14_454 ?
O22 K2 K5 141.4(10) 11_554 14_454 ?
O4 K2 K5 135.8(4) 6 14_454 ?
O4 K2 K5 109.1(3) 11_554 14_454 ?
O13 K2 K5 89.5(4) . 14_454 ?
O13 K2 K5 58.3(4) 16_554 14_454 ?
Cu3 K2 K5 78.3(3) 16_554 14_454 ?
Cu3 K2 K5 120.4(3) . 14_454 ?
K5 K2 K5 70.5(7) 3_565 14_454 ?
O11 K3 O16 127.5(7) . . ?
O11 K3 O22' 107.0(13) . 16 ?
O16 K3 O22' 98.2(13) . 16 ?
O11 K3 O22 88.2(9) . 16 ?
O16 K3 O22 80.1(10) . 16 ?
O11 K3 O15 160.6(4) . . ?
O16 K3 O15 70.7(6) . . ?
O22' K3 O15 73.1(14) 16 . ?
O22 K3 O15 103.0(11) 16 . ?
O11 K3 K3 63.7(4) . 6 ?
O16 K3 K3 137.3(6) . 6 ?
O22 K3 K3 141.7(9) 16 6 ?
O15 K3 K3 98.8(4) . 6 ?
O11 K3 O11 69.5(4) . 6 ?
O16 K3 O11 161.1(7) . 6 ?
O22' K3 O11 65.9(12) 16 6 ?
O22 K3 O11 93.2(9) 16 6 ?
O15 K3 O11 93.9(4) . 6 ?
K3 K3 O11 53.9(3) 6 6 ?
O11 K3 O16' 92.5(12) . . ?
O22' K3 O16' 144.2(17) 16 . ?
O15 K3 O16' 98.0(14) . . ?
K3 K3 O16' 96.7(12) 6 . ?
O11 K3 O16' 149.8(12) 6 . ?
K4 K4 O19 156.3(8) 16 . ?
K4 K4 O20 91.5(11) 16 10 ?
O19 K4 O20 73.0(8) . 10 ?
K4 K4 O9 131.3(7) 16 . ?
O19 K4 O9 71.2(8) . . ?
O20 K4 O9 130.9(8) 10 . ?
K4 K4 O20 58.8(10) 16 7 ?
O19 K4 O20 104.8(9) . 7 ?
O20 K4 O20 98.5(6) 10 7 ?
O9 K4 O20 122.4(6) . 7 ?
K4 K4 O10 89.7(13) 16 . ?
O19 K4 O10 96.9(9) . . ?
O20 K4 O10 155.1(8) 10 . ?
O9 K4 O10 62.2(4) . . ?
O20 K4 O10 61.4(4) 7 . ?
K4 K4 O10 64.0(12) 16 16 ?
O19 K4 O10 119.4(9) . 16 ?
O20 K4 O10 60.7(4) 10 16 ?
O9 K4 O10 112.0(6) . 16 ?
O20 K4 O10 118.1(6) 7 16 ?
O10 K4 O10 140.0(7) . 16 ?
K4 K4 O14 108.9(10) 16 7 ?
O19 K4 O14 54.5(8) . 7 ?
O20 K4 O14 89.4(5) 10 7 ?
O9 K4 O14 96.0(6) . 7 ?
O20 K4 O14 50.8(4) 7 7 ?
O10 K4 O14 66.7(4) . 7 ?
O10 K4 O14 148.0(5) 16 7 ?
K4 K4 Cu4 118.0(13) 16 . ?
O19 K4 Cu4 76.2(7) . . ?
O20 K4 Cu4 149.2(8) 10 . ?
O9 K4 Cu4 32.1(3) . . ?
O20 K4 Cu4 90.3(4) 7 . ?
O10 K4 Cu4 31.9(2) . . ?
O10 K4 Cu4 138.5(5) 16 . ?
O14 K4 Cu4 73.4(4) 7 . ?
K4 K4 K5 122.6(5) 16 7 ?
O19 K4 K5 33.7(8) . 7 ?
O20 K4 K5 54.1(5) 10 7 ?
O9 K4 K5 103.7(7) . 7 ?
O20 K4 K5 80.3(6) 7 7 ?
O10 K4 K5 105.1(7) . 7 ?
O10 K4 K5 114.3(6) 16 7 ?
O14 K4 K5 40.5(5) 7 7 ?
Cu4 K4 K5 99.0(6) . 7 ?
K4 K4 K5 43.3(4) 16 10 ?
O19 K4 K5 113.0(9) . 10 ?
O20 K4 K5 66.1(6) 10 10 ?
O9 K4 K5 161.2(7) . 10 ?
O20 K4 K5 39.2(4) 7 10 ?
O10 K4 K5 99.0(6) . 10 ?
O10 K4 K5 82.5(5) 16 10 ?
O14 K4 K5 74.1(4) 7 10 ?
Cu4 K4 K5 129.4(5) . 10 ?
K5 K4 K5 79.4(8) 7 10 ?
K4 K4 K5' 152.8(7) 16 3_565 ?
O19 K4 K5' 12.8(7) . 3_565 ?
O20 K4 K5' 63.0(5) 10 3_565 ?
O9 K4 K5' 75.7(5) . 3_565 ?
O20 K4 K5' 113.0(6) 7 3_565 ?
O10 K4 K5' 109.3(5) . 3_565 ?
O10 K4 K5' 106.7(5) 16 3_565 ?
O14 K4 K5' 64.4(4) 7 3_565 ?
Cu4 K4 K5' 86.3(4) . 3_565 ?
K5 K4 K5' 35.0(5) 7 3_565 ?
K5 K4 K5' 112.5(5) 10 3_565 ?
O18 K5 O19 118.9(15) 5_565 7 ?
O18 K5 K5 47.1(13) 5_565 3_565 ?
O19 K5 K5 137(2) 7 3_565 ?
O18 K5 O14 82.9(11) 5_565 . ?
O19 K5 O14 68.9(10) 7 . ?
K5 K5 O14 68.5(13) 3_565 . ?
O18 K5 O18 17.4(13) 5_565 . ?
O19 K5 O18 107.4(12) 7 . ?
K5 K5 O18 64.5(7) 3_565 . ?
O14 K5 O18 89.8(8) . . ?
O18 K5 O14 75.9(10) 5_565 3_565 ?
O19 K5 O14 163.5(13) 7 3_565 ?
K5 K5 O14 58.3(11) 3_565 3_565 ?
O14 K5 O14 123.1(11) . 3_565 ?
O18 K5 O14 85.1(7) . 3_565 ?
O18 K5 O20 175.0(15) 5_565 14_454 ?
O19 K5 O20 58.9(8) 7 14_454 ?
K5 K5 O20 130.7(6) 3_565 14_454 ?
O14 K5 O20 92.1(9) . 14_454 ?
O18 K5 O20 164.0(12) . 14_454 ?
O14 K5 O20 107.0(8) 3_565 14_454 ?
O18 K5 C7 79.9(9) 5_565 3_565 ?
O19 K5 C7 146.9(13) 7 3_565 ?
K5 K5 C7 76.4(13) 3_565 3_565 ?
O14 K5 C7 143.8(12) . 3_565 ?
O18 K5 C7 83.1(7) . 3_565 ?
O14 K5 C7 21.1(5) 3_565 3_565 ?
O20 K5 C7 104.3(8) 14_454 3_565 ?
O18 K5 K5 42.8(13) 5_565 5_565 ?
O19 K5 K5 91.0(11) 7 5_565 ?
K5 K5 K5 89.82(12) 3_565 5_565 ?
O14 K5 K5 102.1(10) . 5_565 ?
O18 K5 K5 25.4(7) . 5_565 ?
O14 K5 K5 96.7(10) 3_565 5_565 ?
O20 K5 K5 139.3(6) 14_454 5_565 ?
C7 K5 K5 86.3(9) 3_565 5_565 ?
O18 K5 K4 137.6(12) 5_565 7 ?
O19 K5 K4 32.9(8) 7 7 ?
K5 K5 K4 122.1(13) 3_565 7 ?
O14 K5 K4 59.4(7) . 7 ?
O18 K5 K4 133.9(9) . 7 ?
O14 K5 K4 139.6(9) 3_565 7 ?
O20 K5 K4 38.0(4) 14_454 7 ?
C7 K5 K4 142.1(8) 3_565 7 ?
K5 K5 K4 123.1(9) 5_565 7 ?
O18 K5 K5 11.0(9) 5_565 7 ?
O19 K5 K5 110.3(10) 7 7 ?
K5 K5 K5 57.9(8) 3_565 7 ?
O14 K5 K5 85.1(7) . 7 ?
O18 K5 K5 6.9(4) . 7 ?
O14 K5 K5 83.3(6) 3_565 7 ?
O20 K5 K5 168.9(10) 14_454 7 ?
C7 K5 K5 84.0(5) 3_565 7 ?
K5 K5 K5 32.3(8) 5_565 7 ?
K4 K5 K5 133.8(5) 7 7 ?
O18 K5 K4 140.9(13) 5_565 12_454 ?
O19 K5 K4 47.0(8) 7 12_454 ?
K5 K5 K4 112.8(10) 3_565 12_454 ?
O14 K5 K4 58.2(6) . 12_454 ?
O18 K5 K4 143.0(9) . 12_454 ?
O14 K5 K4 126.6(8) 3_565 12_454 ?
O20 K5 K4 34.1(4) 14_454 12_454 ?
C7 K5 K4 133.5(7) 3_565 12_454 ?
K5 K5 K4 136.7(10) 5_565 12_454 ?
K4 K5 K4 14.1(4) 7 12_454 ?
K5 K5 K4 140.9(4) 7 12_454 ?
O19 K5' O19 161.5(13) 3_565 7 ?
O19 K5' O22' 113.1(14) 3_565 13_455 ?
O19 K5' O22' 78.2(14) 7 13_455 ?
O19 K5' O22' 78.2(14) 3_565 9_454 ?
O19 K5' O22' 113.1(14) 7 9_454 ?
O19 K5' O18 88.6(8) 3_565 5_565 ?
O19 K5' O18 73.1(8) 7 5_565 ?
O19 K5' O18 73.1(8) 3_565 . ?
O19 K5' O18 88.6(8) 7 . ?
O22' K5' O18 121.3(14) 13_455 . ?
O22' K5' O18 129.4(13) 9_454 . ?
O18 K5' O18 21.6(14) 5_565 . ?
O19 K5' K4 11.1(6) 3_565 3_565 ?
O19 K5' K4 166.4(7) 7 3_565 ?
O22' K5' K4 102.1(13) 13_455 3_565 ?
O22' K5' K4 79.9(13) 9_454 3_565 ?
O18 K5' K4 97.1(6) 5_565 3_565 ?
O18 K5' K4 79.6(6) . 3_565 ?
O19 K5' K4 166.4(7) 3_565 7 ?
O19 K5' K4 11.1(6) 7 7 ?
O22' K5' K4 79.9(13) 13_455 7 ?
O22' K5' K4 102.1(13) 9_454 7 ?
O18 K5' K4 79.6(6) 5_565 7 ?
O18 K5' K4 97.1(6) . 7 ?
K4 K5' K4 176.7(5) 3_565 7 ?
C8 O1 Cu3 112.7(8) . . ?
C8 O1 Cu4 143.6(9) . . ?
Cu3 O1 Cu4 94.9(3) . . ?
C4 O2 Cu4 112.2(7) . . ?
C4 O2 Cu3 112.2(7) . . ?
Cu4 O2 Cu3 98.3(3) . . ?
C4 O2 Ce1 124.9(6) . . ?
Cu4 O2 Ce1 98.4(3) . . ?
Cu3 O2 Ce1 107.0(3) . . ?
C3 O3 Ce1 120.7(7) . . ?
C3 O3 K1 120.1(7) . . ?
Ce1 O3 K1 110.7(2) . . ?
C15 O4 Cu3 122.6(7) . 6 ?
C15 O4 K2 136.0(7) . 11 ?
Cu3 O4 K2 100.6(3) 6 11 ?
C15 O5 Ce1 144.6(8) . . ?
C2 O6 Cu2 112.1(7) . . ?
C2 O6 Cu3 119.4(6) . . ?
Cu2 O6 Cu3 102.7(4) . . ?
C2 O6 Ce1 118.5(7) . . ?
Cu2 O6 Ce1 103.0(3) . . ?
Cu3 O6 Ce1 98.5(3) . . ?
C1 O7 Cu2 110.5(7) . . ?
C1 O7 Cu4 108.4(7) . . ?
Cu2 O7 Cu4 112.1(4) . . ?
C1 O7 Ce1 132.4(7) . . ?
Cu2 O7 Ce1 99.7(3) . . ?
Cu4 O7 Ce1 92.2(3) . . ?
C3 O8 Cu1 123.1(7) . . ?
C3 O8 Ce2 150.8(15) . . ?
C5 O9 Cu4 115.8(8) . . ?
C5 O9 K4 144.5(9) . . ?
Cu4 O9 K4 99.4(5) . . ?
C6 O10 Cu4 113.7(7) . . ?
C6 O10 K4 148.2(8) . . ?
Cu4 O10 K4 98.0(5) . . ?
C6 O10 K4 123.0(8) . 16 ?
Cu4 O10 K4 121.1(5) . 16 ?
K4 O10 K4 26.2(7) . 16 ?
C5 O11 K3 146.9(9) . . ?
C5 O11 K3 120.7(9) . 6 ?
K3 O11 K3 62.4(4) . 6 ?
C7 O13 Cu3 112.3(9) . . ?
C7 O13 K2 130.3(9) . . ?
Cu3 O13 K2 98.6(4) . . ?
C7 O14 K5 144.3(12) . . ?
C7 O14 K5 106.6(13) . 3_565 ?
K5 O14 K5 53.2(11) . 3_565 ?
C7 O14 K4 126.3(11) . 7 ?
K5 O14 K4 80.1(7) . 7 ?
K5 O14 K4 127.1(7) 3_565 7 ?
K3 O15 K3 176.7(14) . 7_655 ?
O18 O18 K5 137.1(13) 5_565 7 ?
O18 O18 K5 137.1(13) 5_565 5_565 ?
K5 O18 K5 86(3) 7 5_565 ?
O18 O18 K5 25.5(7) 5_565 . ?
K5 O18 K5 162.1(13) 7 . ?
K5 O18 K5 111.8(16) 5_565 . ?
O18 O18 K5 25.5(7) 5_565 3_565 ?
K5 O18 K5 111.8(16) 7 3_565 ?
K5 O18 K5 162.1(13) 5_565 3_565 ?
K5 O18 K5 51.0(14) . 3_565 ?
O18 O18 K5' 79.2(7) 5_565 3_565 ?
K5 O18 K5' 58.0(10) 7 3_565 ?
K5 O18 K5' 143.5(19) 5_565 3_565 ?
K5 O18 K5' 104.6(12) . 3_565 ?
K5 O18 K5' 53.8(7) 3_565 3_565 ?
O18 O18 K5' 79.2(7) 5_565 . ?
K5' O18 K5' 158.4(14) 3_565 . ?
K4 O19 K5 113.4(14) . 7 ?
K4 O19 K5' 156.1(12) . 3_565 ?
K5 O19 K5' 67.3(10) 7 3_565 ?
K4 O20 K4 29.7(8) 12_454 7 ?
K4 O20 K5 87.9(7) 12_454 14_454 ?
K4 O20 K5 106.7(7) 7 14_454 ?
K2 O22 K3 165.2(18) 11 16 ?
O7 C1 C6 111.8(10) . . ?
O7 C1 C2 112.0(9) . 7 ?
C6 C1 C2 112.0(9) . 7 ?
O6 C2 C3 110.3(9) . . ?
O6 C2 C1 111.4(9) . 7 ?
C3 C2 C1 110.6(9) . 7 ?
O8 C3 O3 126.8(10) . . ?
O8 C3 C2 113.6(9) . . ?
O3 C3 C2 119.6(9) . . ?
O2 C4 C5 110.4(9) . . ?
O2 C4 C4 112.6(5) . 6 ?
C5 C4 C4 109.3(13) . 6 ?
O11 C5 O9 124.7(11) . . ?
O11 C5 C4 119.1(11) . . ?
O9 C5 C4 116.1(10) . . ?
O12 C6 O10 123.0(12) . . ?
O12 C6 C1 119.0(12) . . ?
O10 C6 C1 117.7(10) . . ?
O14 C7 O13 122.5(14) . . ?
O14 C7 C8 119.5(12) . . ?
O13 C7 C8 117.9(12) . . ?
O14 C7 K5 52.3(10) . 3_565 ?
O13 C7 K5 118.9(10) . 3_565 ?
C8 C7 K5 97.5(10) . 3_565 ?
O1 C8 C8 110.8(8) . 7 ?
O1 C8 C7 109.9(10) . . ?
C8 C8 C7 113.7(15) 7 . ?
O5 C15 O4 125.7(11) . . ?
O5 C15 C16 118.7(11) . . ?
O4 C15 C16 115.6(11) . . ?

_refine_diff_density_max         1.193
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.177

####################################################################### 
# 
# 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_9_b
_database_code_depnum_ccdc_archive 'CCDC 1906785'
loop_
_audit_author_name
_audit_author_address
'Feng Xu'
;Hunan University
China
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_9_b                 
;
PROBLEM: NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        6.4 Ratio
RESPONSE: This B-level alert arises from the diffraction data being slightly weak.
;
_vrf_PLAT430_9_b                 
;
PROBLEM: Short Inter D...A Contact  O11      ..O21      .       2.78 Ang.
RESPONSE: These B-level alerts arise from the disordered solvent molecules.
;
_vrf_PLAT430_9_b_2               
;
PROBLEM: Short Inter D...A Contact  O12      ..O21      .       2.70 Ang.
RESPONSE: These B-level alerts arise from the disordered solvent molecules.
;
_vrf_PLAT430_9_b_3               
;
PROBLEM: Short Inter D...A Contact  O21      ..O19      .       2.71 Ang.
RESPONSE: These B-level alerts arise from the disordered solvent molecules.
;
# Added during the CSD deposition process: Friday 11 March 2022 03:21 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_sum            'C20 H14 Cu5.48 K3.35 La1.02 O35.18'
_chemical_formula_weight         1438.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'

_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'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   23.119(9)
_cell_length_b                   23.119(9)
_cell_length_c                   17.971(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9605(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    423(2)
_cell_measurement_reflns_used    208
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      15.08

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_F_000             5272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    3.647
_shelx_estimated_absorpt_T_min   0.529
_shelx_estimated_absorpt_T_max   0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5289
_exptl_absorpt_correction_T_max  0.6487
_exptl_absorpt_process_details   sadabss
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      423(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42855
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.267
_diffrn_reflns_theta_max         24.717
_diffrn_reflns_theta_full        24.717
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4096
_reflns_number_gt                3743
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0863P)²+39.6366P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.02(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4096
_refine_ls_number_parameters     352
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.005
_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
La1 La 0.13391(2) 0.13391(2) 0.000000 0.0285(2) Uani 1 2 d S T P A .
Cu1 Cu 0.000000 0.000000 -0.20241(12) 0.0284(5) Uani 0.959(3) 4 d S T P A 1
La2 La 0.000000 0.000000 -0.2707(15) 0.0284(5) Uani 0.041(3) 4 d S T P A 2
Cu2 Cu 0.000000 0.21176(7) 0.000000 0.0311(4) Uani 1 2 d S T P A .
Cu3 Cu 0.10560(6) 0.27663(6) -0.08095(8) 0.0343(4) Uani 1 1 d . . . . .
Cu4 Cu 0.11364(6) 0.26315(6) 0.08739(8) 0.0354(4) Uani 1 1 d . . . . .
K1 K 0.000000 0.000000 0.000000 0.0286(11) Uani 1 8 d S T P A .
K2 K 0.14257(16) 0.35743(16) -0.250000 0.0806(19) Uani 1 2 d S T P . .
K3 K 0.3833(4) 0.3275(5) 0.0626(5) 0.070(3) Uani 0.4 1 d . . P . .
K4 K 0.1296(6) 0.3840(5) 0.2120(9) 0.062(3) Uani 0.25 1 d . . P . .
K5 K -0.0656(9) 0.4964(8) -0.0939(11) 0.099(5) Uani 0.25 1 d . U P B 1
K5' K -0.1337(9) 0.500000 0.000000 0.089(5) Uani 0.3 2 d S T P B 2
O1 O 0.0605(3) 0.3044(3) 0.0006(6) 0.0462(18) Uani 1 1 d . . . . .
O2 O 0.1577(3) 0.2398(3) -0.0012(5) 0.0345(15) Uani 1 1 d . . . . .
O3 O 0.0614(3) 0.0801(3) -0.0835(4) 0.0321(18) Uani 1 1 d . . . . .
O4 O 0.2563(4) 0.1527(4) 0.1659(5) 0.0398(19) Uani 1 1 d . . . . .
O5 O 0.1639(4) 0.1686(4) 0.1332(4) 0.0351(16) Uani 1 1 d . . . . .
O6 O 0.0570(3) 0.1939(3) -0.0738(4) 0.0282(16) Uani 1 1 d . . . . .
O7 O 0.0583(3) 0.1987(3) 0.0774(5) 0.0334(18) Uani 1 1 d . . . . .
O8 O 0.0230(3) 0.0810(3) -0.1978(4) 0.0314(17) Uani 1 1 d . . . . .
O9 O 0.1784(4) 0.3134(4) 0.1065(5) 0.043(2) Uani 1 1 d . . . . .
O10 O 0.0745(4) 0.2795(4) 0.1793(5) 0.0398(19) Uani 1 1 d . . . . .
O11 O 0.2676(4) 0.3324(4) 0.0679(6) 0.052(2) Uani 1 1 d . . . . .
O12 O 0.0138(4) 0.2398(4) 0.2616(5) 0.054(3) Uani 1 1 d . . . . .
O13 O 0.0590(4) 0.3294(4) -0.1402(5) 0.047(2) Uani 1 1 d . . . . .
O14 O -0.0046(6) 0.4019(4) -0.1284(5) 0.067(3) Uani 1 1 d . . . . .
O15 O 0.500000 0.3268(15) 0.000000 0.054(7) Uani 0.4 2 d S TU P C .
O16 O 0.4625(11) 0.3561(10) 0.1686(12) 0.068(6) Uani 0.5 1 d . U P C 1
O16' O 0.401(2) 0.424(2) 0.166(3) 0.131(17) Uiso 0.35 1 d . . P C 2
O17 O 0.000000 0.000000 -0.3296(10) 0.063(5) Uani 0.959(3) 4 d S TU P . .
O18 O 0.000000 0.500000 0.038(2) 0.054(9) Uani 0.3 2 d S TU P . .
O19 O 0.1185(15) 0.4254(16) 0.106(2) 0.047(8) Uani 0.25 1 d . U P D .
O20 O -0.0190(6) 0.3659(5) -0.2654(7) 0.058(3) Uani 0.75 1 d . U P . .
O21 O 0.2339(11) 0.4446(7) 0.1024(11) 0.064(5) Uani 0.5 1 d . U P D 1
O22 O 0.278(3) 0.106(2) 0.349(3) 0.148(19) Uiso 0.4 1 d . . P E 1
O22' O 0.328(5) 0.089(5) 0.442(7) 0.18(4) Uiso 0.25 1 d . . P F 2
C1 C 0.0311(5) 0.1879(5) 0.1479(7) 0.034(3) Uani 1 1 d . . . . .
H1 H 0.050928 0.155016 0.171026 0.041 Uiso 1 1 calc R U . . .
C2 C 0.0325(5) 0.1716(5) -0.1389(7) 0.030(2) Uani 1 1 d . . . . .
H2 H 0.053842 0.187255 -0.181494 0.037 Uiso 1 1 calc R U . . .
C3 C 0.0395(5) 0.1055(5) -0.1390(6) 0.029(2) Uani 1 1 d . . . . .
C4 C 0.2156(4) 0.2621(4) -0.0019(9) 0.036(2) Uani 1 1 d . . . . .
H6 H 0.220788 0.282857 -0.048992 0.044 Uiso 1 1 calc R U . . .
C5 C 0.2230(5) 0.3069(5) 0.0619(7) 0.038(3) Uani 1 1 d . . . . .
C6 C 0.0399(5) 0.2403(5) 0.1979(6) 0.038(3) Uani 1 1 d . . . . .
C7 C 0.0291(6) 0.3617(6) -0.1013(8) 0.050(3) Uani 1 1 d . . . . .
C8 C 0.0304(5) 0.3549(5) -0.0167(7) 0.043(3) Uani 1 1 d . . . . .
H13 H 0.051678 0.387773 0.004194 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2049(5) 0.1712(5) 0.1785(6) 0.036(3) Uani 1 1 d . . . . .
C16 C 0.1927(6) 0.1985(7) 0.2531(7) 0.057(3) Uani 1 1 d . . . . .
H16A H 0.157465 0.183015 0.273026 0.085 Uiso 1 1 calc R U . . .
H16B H 0.188879 0.239634 0.247120 0.085 Uiso 1 1 calc R U . . .
H16C H 0.224040 0.190425 0.286568 0.085 Uiso 1 1 calc R U . . .


_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
La1 O2 2.509(7) 6 ?
La1 O2 2.509(7) . ?
La1 O3 2.570(7) . ?
La1 O3 2.570(7) 6 ?
La1 O6 2.616(8) 6 ?
La1 O6 2.616(8) . ?
La1 O5 2.618(7) . ?
La1 O5 2.618(7) 6 ?
La1 O7 2.689(8) 6 ?
La1 O7 2.689(8) . ?
La1 Cu4 3.4078(18) 6 ?
La1 Cu4 3.4078(18) . ?
Cu1 O8 1.948(7) . ?
Cu1 O8 1.948(7) 3 ?
Cu1 O8 1.948(7) 4 ?
Cu1 O8 1.948(7) 2 ?
Cu1 O17 2.285(18) . ?
Cu1 K1 3.637(3) . ?
La2 O17 1.06(3) . ?
La2 O8 2.346(17) . ?
La2 O8 2.346(17) 4 ?
La2 O8 2.346(17) 3 ?
La2 O8 2.346(17) 2 ?
Cu2 O6 1.914(7) . ?
Cu2 O6 1.914(7) 7 ?
Cu2 O7 1.960(9) 7 ?
Cu2 O7 1.960(9) . ?
Cu3 O1 1.909(10) . ?
Cu3 O4 1.934(8) 6 ?
Cu3 O13 1.945(9) . ?
Cu3 O2 2.056(9) . ?
Cu3 O6 2.222(8) . ?
Cu3 Cu4 3.047(2) . ?
Cu3 K2 3.667(2) . ?
Cu4 O10 1.921(8) . ?
Cu4 O9 1.926(9) . ?
Cu4 O2 1.966(9) . ?
Cu4 O7 1.972(8) . ?
Cu4 O1 2.202(9) . ?
Cu4 K4 3.600(12) . ?
K1 O3 2.775(7) 6 ?
K1 O3 2.775(7) 3 ?
K1 O3 2.775(7) 7 ?
K1 O3 2.775(7) 2 ?
K1 O3 2.775(7) 8 ?
K1 O3 2.775(7) 5 ?
K1 O3 2.775(7) 4 ?
K1 O3 2.775(7) . ?
K2 O22 2.70(6) 6 ?
K2 O22 2.70(6) 11_554 ?
K2 O4 2.794(9) 6 ?
K2 O4 2.794(9) 11_554 ?
K2 O13 2.837(9) 16_554 ?
K2 O13 2.837(9) . ?
K2 K5 4.739(18) 14_454 ?
K2 K5 4.739(18) 3_565 ?
K3 O11 2.679(12) . ?
K3 O16 2.72(2) . ?
K3 K3 2.89(2) 6 ?
K3 O22 2.92(6) 16 ?
K3 O15 2.923(9) . ?
K3 O16' 2.93(6) . ?
K3 O11 2.966(14) 6 ?
K4 K4 1.44(3) 16 ?
K4 O19 2.16(4) . ?
K4 O20 2.280(17) 10 ?
K4 O9 2.745(15) . ?
K4 O20 2.76(2) 7 ?
K4 O10 2.794(14) . ?
K4 O10 3.024(16) 16 ?
K4 O14 3.283(19) 7 ?
K4 O21 3.41(3) . ?
K4 K5 3.67(2) 7 ?
K4 K5' 4.661(16) 3_565 ?
K5 O18 1.82(3) 5_565 ?
K5 O19 2.06(4) 7 ?
K5 O14 2.67(2) . ?
K5 O18 2.82(4) . ?
K5 O14 2.92(2) 3_565 ?
K5 O20 3.01(2) 14_454 ?
K5 K5 3.04(4) 3_565 ?
K5 K5 3.38(4) 5_565 ?
K5 C7 3.39(2) 3_565 ?
K5 K5 4.54(4) 7 ?
K5' O22' 2.47(12) 13_455 ?
K5' O22' 2.47(12) 9_454 ?
K5' O19 2.59(4) 3_565 ?
K5' O19 2.59(4) 7 ?
K5' O18 3.17(2) . ?
K5' O18 3.17(2) 5_565 ?
O1 C8 1.397(14) . ?
O2 C4 1.434(11) . ?
O3 C3 1.263(13) . ?
O4 C15 1.281(15) . ?
O5 C15 1.252(14) . ?
O6 C2 1.400(14) . ?
O7 C1 1.437(15) . ?
O8 C3 1.258(13) . ?
O9 C5 1.315(15) . ?
O10 C6 1.255(14) . ?
O11 C5 1.192(14) . ?
O12 C6 1.294(14) . ?
O13 C7 1.234(17) . ?
O14 C7 1.307(17) . ?
O18 O18 1.38(8) 5_565 ?
C1 C6 1.522(16) . ?
C1 C2 1.525(14) 7 ?
C2 C3 1.536(15) . ?
C4 C4 1.52(2) 6 ?
C4 C5 1.554(16) . ?
C7 C8 1.53(2) . ?
C8 C8 1.53(2) 7 ?
C15 C16 1.509(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 La1 O2 64.7(3) 6 . ?
O2 La1 O3 138.4(3) 6 . ?
O2 La1 O3 127.6(3) . . ?
O2 La1 O3 127.6(3) 6 6 ?
O2 La1 O3 138.4(3) . 6 ?
O3 La1 O3 73.2(3) . 6 ?
O2 La1 O6 68.1(2) 6 6 ?
O2 La1 O6 123.5(2) . 6 ?
O3 La1 O6 108.2(2) . 6 ?
O3 La1 O6 61.1(2) 6 6 ?
O2 La1 O6 123.5(2) 6 . ?
O2 La1 O6 68.1(2) . . ?
O3 La1 O6 61.1(2) . . ?
O3 La1 O6 108.2(2) 6 . ?
O6 La1 O6 167.9(3) 6 . ?
O2 La1 O5 70.5(3) 6 . ?
O2 La1 O5 69.6(3) . . ?
O3 La1 O5 148.7(2) . . ?
O3 La1 O5 78.1(2) 6 . ?
O6 La1 O5 66.7(3) 6 . ?
O6 La1 O5 118.7(3) . . ?
O2 La1 O5 69.6(3) 6 6 ?
O2 La1 O5 70.5(3) . 6 ?
O3 La1 O5 78.1(2) . 6 ?
O3 La1 O5 148.7(2) 6 6 ?
O6 La1 O5 118.7(3) 6 6 ?
O6 La1 O5 66.7(3) . 6 ?
O5 La1 O5 132.3(3) . 6 ?
O2 La1 O7 66.7(2) 6 6 ?
O2 La1 O7 120.5(2) . 6 ?
O3 La1 O7 75.3(2) . 6 ?
O3 La1 O7 98.5(2) 6 6 ?
O6 La1 O7 61.6(2) 6 6 ?
O6 La1 O7 117.5(2) . 6 ?
O5 La1 O7 121.7(3) . 6 ?
O5 La1 O7 61.9(3) 6 6 ?
O2 La1 O7 120.5(2) 6 . ?
O2 La1 O7 66.7(2) . . ?
O3 La1 O7 98.5(2) . . ?
O3 La1 O7 75.3(2) 6 . ?
O6 La1 O7 117.5(2) 6 . ?
O6 La1 O7 61.6(2) . . ?
O5 La1 O7 61.9(3) . . ?
O5 La1 O7 121.7(3) 6 . ?
O7 La1 O7 172.5(3) 6 . ?
O2 La1 Cu4 34.8(2) 6 6 ?
O2 La1 Cu4 86.44(17) . 6 ?
O3 La1 Cu4 103.65(16) . 6 ?
O3 La1 Cu4 127.12(17) 6 6 ?
O6 La1 Cu4 71.05(16) 6 6 ?
O6 La1 Cu4 115.81(17) . 6 ?
O5 La1 Cu4 103.38(19) . 6 ?
O5 La1 Cu4 49.2(2) 6 6 ?
O7 La1 Cu4 35.32(17) 6 6 ?
O7 La1 Cu4 152.22(17) . 6 ?
O2 La1 Cu4 86.44(17) 6 . ?
O2 La1 Cu4 34.8(2) . . ?
O3 La1 Cu4 127.12(17) . . ?
O3 La1 Cu4 103.66(16) 6 . ?
O6 La1 Cu4 115.81(17) 6 . ?
O6 La1 Cu4 71.04(16) . . ?
O5 La1 Cu4 49.2(2) . . ?
O5 La1 Cu4 103.38(19) 6 . ?
O7 La1 Cu4 152.22(17) 6 . ?
O7 La1 Cu4 35.32(17) . . ?
Cu4 La1 Cu4 116.97(5) 6 . ?
O8 Cu1 O8 175.1(4) . 3 ?
O8 Cu1 O8 89.89(2) . 4 ?
O8 Cu1 O8 89.895(19) 3 4 ?
O8 Cu1 O8 89.897(19) . 2 ?
O8 Cu1 O8 89.89(2) 3 2 ?
O8 Cu1 O8 175.1(4) 4 2 ?
O8 Cu1 O17 92.5(2) . . ?
O8 Cu1 O17 92.5(2) 3 . ?
O8 Cu1 O17 92.5(2) 4 . ?
O8 Cu1 O17 92.5(2) 2 . ?
O8 Cu1 K1 87.5(2) . . ?
O8 Cu1 K1 87.5(2) 3 . ?
O8 Cu1 K1 87.5(2) 4 . ?
O8 Cu1 K1 87.5(2) 2 . ?
O17 Cu1 K1 180.0 . . ?
O17 La2 O8 124.0(6) . . ?
O17 La2 O8 124.0(6) . 4 ?
O8 La2 O8 71.8(6) . 4 ?
O17 La2 O8 124.0(6) . 3 ?
O8 La2 O8 112.1(11) . 3 ?
O8 La2 O8 71.8(6) 4 3 ?
O17 La2 O8 124.0(6) . 2 ?
O8 La2 O8 71.8(6) . 2 ?
O8 La2 O8 112.1(11) 4 2 ?
O8 La2 O8 71.8(6) 3 2 ?
O6 Cu2 O6 155.1(5) . 7 ?
O6 Cu2 O7 87.1(3) . 7 ?
O6 Cu2 O7 89.1(3) 7 7 ?
O6 Cu2 O7 89.1(3) . . ?
O6 Cu2 O7 87.1(3) 7 . ?
O7 Cu2 O7 162.2(5) 7 . ?
O6 Cu2 La1 45.3(2) . . ?
O6 Cu2 La1 119.1(2) 7 . ?
O7 Cu2 La1 121.1(2) 7 . ?
O7 Cu2 La1 47.8(2) . . ?
O6 Cu2 La1 119.1(2) . 2 ?
O6 Cu2 La1 45.3(2) 7 2 ?
O7 Cu2 La1 47.8(2) 7 2 ?
O7 Cu2 La1 121.1(2) . 2 ?
La1 Cu2 La1 119.66(5) . 2 ?
O1 Cu3 O4 174.4(3) . 6 ?
O1 Cu3 O13 84.7(4) . . ?
O4 Cu3 O13 91.9(4) 6 . ?
O1 Cu3 O2 85.6(4) . . ?
O4 Cu3 O2 96.9(3) 6 . ?
O13 Cu3 O2 164.9(4) . . ?
O1 Cu3 O6 88.2(3) . . ?
O4 Cu3 O6 97.0(3) 6 . ?
O13 Cu3 O6 106.9(4) . . ?
O2 Cu3 O6 84.2(3) . . ?
O1 Cu3 Cu4 46.0(3) . . ?
O4 Cu3 Cu4 136.5(3) 6 . ?
O13 Cu3 Cu4 129.9(3) . . ?
O2 Cu3 Cu4 39.7(2) . . ?
O6 Cu3 Cu4 83.4(2) . . ?
O1 Cu3 K2 126.3(3) . . ?
O4 Cu3 K2 48.6(3) 6 . ?
O13 Cu3 K2 49.9(3) . . ?
O2 Cu3 K2 130.7(2) . . ?
O6 Cu3 K2 127.2(2) . . ?
Cu4 Cu3 K2 149.36(6) . . ?
O10 Cu4 O9 95.4(4) . . ?
O10 Cu4 O2 174.0(4) . . ?
O9 Cu4 O2 84.7(3) . . ?
O10 Cu4 O7 85.5(3) . . ?
O9 Cu4 O7 167.5(4) . . ?
O2 Cu4 O7 93.1(3) . . ?
O10 Cu4 O1 105.2(4) . . ?
O9 Cu4 O1 107.4(4) . . ?
O2 Cu4 O1 80.4(4) . . ?
O7 Cu4 O1 84.3(3) . . ?
O10 Cu4 Cu3 143.6(3) . . ?
O9 Cu4 Cu3 99.4(3) . . ?
O2 Cu4 Cu3 41.9(3) . . ?
O7 Cu4 Cu3 87.0(3) . . ?
O1 Cu4 Cu3 38.6(2) . . ?
O10 Cu4 La1 129.3(3) . . ?
O9 Cu4 La1 120.3(2) . . ?
O2 Cu4 La1 46.7(2) . . ?
O7 Cu4 La1 52.0(2) . . ?
O1 Cu4 La1 97.5(2) . . ?
Cu3 Cu4 La1 68.93(4) . . ?
O10 Cu4 K4 50.2(3) . . ?
O9 Cu4 K4 48.8(3) . . ?
O2 Cu4 K4 131.6(3) . . ?
O7 Cu4 K4 135.2(3) . . ?
O1 Cu4 K4 99.3(3) . . ?
Cu3 Cu4 K4 123.0(3) . . ?
La1 Cu4 K4 162.4(2) . . ?
O3 K1 O3 167.3(3) 6 3 ?
O3 K1 O3 72.99(14) 6 7 ?
O3 K1 O3 118.5(3) 3 7 ?
O3 K1 O3 118.5(3) 6 2 ?
O3 K1 O3 72.99(14) 3 2 ?
O3 K1 O3 67.0(3) 7 2 ?
O3 K1 O3 114.5(3) 6 8 ?
O3 K1 O3 67.0(3) 3 8 ?
O3 K1 O3 72.99(14) 7 8 ?
O3 K1 O3 96.2(3) 2 8 ?
O3 K1 O3 72.99(14) 6 5 ?
O3 K1 O3 96.2(3) 3 5 ?
O3 K1 O3 114.5(3) 7 5 ?
O3 K1 O3 167.3(3) 2 5 ?
O3 K1 O3 72.99(14) 8 5 ?
O3 K1 O3 96.2(3) 6 4 ?
O3 K1 O3 72.99(14) 3 4 ?
O3 K1 O3 167.3(3) 7 4 ?
O3 K1 O3 114.5(3) 2 4 ?
O3 K1 O3 118.5(3) 8 4 ?
O3 K1 O3 67.0(3) 5 4 ?
O3 K1 O3 67.0(3) 6 . ?
O3 K1 O3 114.5(3) 3 . ?
O3 K1 O3 96.2(3) 7 . ?
O3 K1 O3 72.99(14) 2 . ?
O3 K1 O3 167.3(3) 8 . ?
O3 K1 O3 118.5(3) 5 . ?
O3 K1 O3 72.99(14) 4 . ?
O3 K1 Cu1 57.26(15) 6 5 ?
O3 K1 Cu1 122.74(15) 3 5 ?
O3 K1 Cu1 57.26(15) 7 5 ?
O3 K1 Cu1 122.74(15) 2 5 ?
O3 K1 Cu1 57.26(15) 8 5 ?
O3 K1 Cu1 57.26(15) 5 5 ?
O3 K1 Cu1 122.74(15) 4 5 ?
O3 K1 Cu1 122.74(15) . 5 ?
O3 K1 Cu1 122.74(15) 6 . ?
O3 K1 Cu1 57.26(15) 3 . ?
O3 K1 Cu1 122.74(15) 7 . ?
O3 K1 Cu1 57.26(15) 2 . ?
O3 K1 Cu1 122.74(15) 8 . ?
O3 K1 Cu1 122.74(15) 5 . ?
O3 K1 Cu1 57.26(15) 4 . ?
O3 K1 Cu1 57.26(15) . . ?
Cu1 K1 Cu1 180.0 5 . ?
O3 K1 La1 33.50(15) 6 . ?
O3 K1 La1 146.50(15) 3 . ?
O3 K1 La1 83.67(15) 7 . ?
O3 K1 La1 96.33(15) 2 . ?
O3 K1 La1 146.50(15) 8 . ?
O3 K1 La1 96.33(15) 5 . ?
O3 K1 La1 83.67(15) 4 . ?
O3 K1 La1 33.50(15) . . ?
Cu1 K1 La1 90.0 5 . ?
Cu1 K1 La1 90.0 . . ?
O3 K1 La1 146.50(15) 6 3 ?
O3 K1 La1 33.50(15) 3 3 ?
O3 K1 La1 96.33(15) 7 3 ?
O3 K1 La1 83.67(15) 2 3 ?
O3 K1 La1 33.50(15) 8 3 ?
O3 K1 La1 83.67(15) 5 3 ?
O3 K1 La1 96.33(15) 4 3 ?
O3 K1 La1 146.50(15) . 3 ?
Cu1 K1 La1 90.0 5 3 ?
Cu1 K1 La1 90.0 . 3 ?
La1 K1 La1 180.000(19) . 3 ?
O22 K2 O22 150(2) 6 11_554 ?
O22 K2 O4 79.1(12) 6 6 ?
O22 K2 O4 81.3(12) 11_554 6 ?
O22 K2 O4 81.3(12) 6 11_554 ?
O22 K2 O4 79.1(12) 11_554 11_554 ?
O4 K2 O4 98.7(4) 6 11_554 ?
O22 K2 O13 94.5(13) 6 16_554 ?
O22 K2 O13 95.1(12) 11_554 16_554 ?
O4 K2 O13 158.0(3) 6 16_554 ?
O4 K2 O13 59.3(3) 11_554 16_554 ?
O22 K2 O13 95.1(12) 6 . ?
O22 K2 O13 94.5(13) 11_554 . ?
O4 K2 O13 59.3(3) 6 . ?
O4 K2 O13 158.0(3) 11_554 . ?
O13 K2 O13 142.6(4) 16_554 . ?
O22 K2 Cu3 97.2(12) 6 . ?
O22 K2 Cu3 76.9(12) 11_554 . ?
O4 K2 Cu3 31.27(17) 6 . ?
O4 K2 Cu3 126.9(2) 11_554 . ?
O13 K2 Cu3 167.5(2) 16_554 . ?
O13 K2 Cu3 31.65(18) . . ?
O22 K2 Cu3 76.9(12) 6 16_554 ?
O22 K2 Cu3 97.2(12) 11_554 16_554 ?
O4 K2 Cu3 126.9(2) 6 16_554 ?
O4 K2 Cu3 31.27(17) 11_554 16_554 ?
O13 K2 Cu3 31.65(18) 16_554 16_554 ?
O13 K2 Cu3 167.5(2) . 16_554 ?
Cu3 K2 Cu3 157.47(17) . 16_554 ?
O22 K2 K5 69.1(12) 6 14_454 ?
O22 K2 K5 139.5(12) 11_554 14_454 ?
O4 K2 K5 134.0(3) 6 14_454 ?
O4 K2 K5 108.0(3) 11_554 14_454 ?
O13 K2 K5 59.7(3) 16_554 14_454 ?
O13 K2 K5 90.7(3) . 14_454 ?
Cu3 K2 K5 121.0(2) . 14_454 ?
Cu3 K2 K5 77.6(2) 16_554 14_454 ?
O22 K2 K5 139.5(12) 6 3_565 ?
O22 K2 K5 69.1(12) 11_554 3_565 ?
O4 K2 K5 108.0(3) 6 3_565 ?
O4 K2 K5 134.0(3) 11_554 3_565 ?
O13 K2 K5 90.7(3) 16_554 3_565 ?
O13 K2 K5 59.7(3) . 3_565 ?
Cu3 K2 K5 77.6(2) . 3_565 ?
Cu3 K2 K5 121.0(2) 16_554 3_565 ?
K5 K2 K5 79.3(5) 14_454 3_565 ?
O11 K3 O16 129.5(6) . . ?
O11 K3 K3 64.2(4) . 6 ?
O16 K3 K3 137.3(6) . 6 ?
O11 K3 O22 95.7(11) . 16 ?
O16 K3 O22 76.3(13) . 16 ?
K3 K3 O22 146.4(12) 6 16 ?
O11 K3 O15 159.3(4) . . ?
O16 K3 O15 69.5(6) . . ?
K3 K3 O15 96.6(5) 6 . ?
O22 K3 O15 97.3(13) 16 . ?
O11 K3 O16' 94.9(11) . . ?
K3 K3 O16' 102.6(12) 6 . ?
O15 K3 O16' 96.8(12) . . ?
O11 K3 O11 69.7(4) . 6 ?
O16 K3 O11 158.8(7) . 6 ?
K3 K3 O11 54.4(3) 6 6 ?
O22 K3 O11 94.3(12) 16 6 ?
O15 K3 O11 93.4(4) . 6 ?
O16' K3 O11 155.8(12) . 6 ?
K4 K4 O19 156.3(10) 16 . ?
K4 K4 O20 93.3(9) 16 10 ?
O19 K4 O20 74.1(11) . 10 ?
K4 K4 O9 128.0(6) 16 . ?
O19 K4 O9 72.5(10) . . ?
O20 K4 O9 133.5(7) 10 . ?
K4 K4 O20 55.5(7) 16 7 ?
O19 K4 O20 105.4(11) . 7 ?
O20 K4 O20 97.4(7) 10 7 ?
O9 K4 O20 122.0(5) . 7 ?
K4 K4 O10 84.8(10) 16 . ?
O19 K4 O10 98.2(10) . . ?
O20 K4 O10 155.3(7) 10 . ?
O9 K4 O10 61.8(3) . . ?
O20 K4 O10 61.3(4) 7 . ?
K4 K4 O10 67.0(9) 16 16 ?
O19 K4 O10 121.0(10) . 16 ?
O20 K4 O10 62.8(5) 10 16 ?
O9 K4 O10 110.4(5) . 16 ?
O20 K4 O10 117.8(6) 7 16 ?
O10 K4 O10 136.6(6) . 16 ?
K4 K4 O14 105.6(8) 16 7 ?
O19 K4 O14 55.5(10) . 7 ?
O20 K4 O14 89.9(6) 10 7 ?
O9 K4 O14 96.9(5) . 7 ?
O20 K4 O14 50.5(4) 7 7 ?
O10 K4 O14 67.1(4) . 7 ?
O10 K4 O14 150.1(5) 16 7 ?
K4 K4 O21 142.5(11) 16 . ?
O19 K4 O21 52.4(10) . . ?
O20 K4 O21 70.5(6) 10 . ?
O9 K4 O21 63.6(4) . . ?
O20 K4 O21 156.4(7) 7 . ?
O10 K4 O21 123.7(5) . . ?
O10 K4 O21 75.6(5) 16 . ?
O14 K4 O21 107.8(6) 7 . ?
K4 K4 Cu4 113.5(9) 16 . ?
O19 K4 Cu4 77.3(10) . . ?
O20 K4 Cu4 151.4(7) 10 . ?
O9 K4 Cu4 31.9(2) . . ?
O20 K4 Cu4 90.2(4) 7 . ?
O10 K4 Cu4 31.9(2) . . ?
O10 K4 Cu4 136.0(4) 16 . ?
O14 K4 Cu4 73.9(3) 7 . ?
O21 K4 Cu4 91.8(4) . . ?
K4 K4 K5 128.1(4) 16 7 ?
O19 K4 K5 28.7(11) . 7 ?
O20 K4 K5 54.9(5) 10 7 ?
O9 K4 K5 100.8(6) . 7 ?
O20 K4 K5 86.3(5) 7 7 ?
O10 K4 K5 107.9(5) . 7 ?
O10 K4 K5 115.5(5) 16 7 ?
O14 K4 K5 44.8(4) 7 7 ?
O21 K4 K5 70.1(6) . 7 ?
Cu4 K4 K5 98.5(5) . 7 ?
K4 K4 K5' 155.2(4) 16 3_565 ?
O19 K4 K5' 11.7(9) . 3_565 ?
O20 K4 K5' 65.1(5) 10 3_565 ?
O9 K4 K5' 76.6(4) . 3_565 ?
O20 K4 K5' 113.0(5) 7 3_565 ?
O10 K4 K5' 109.6(5) . 3_565 ?
O10 K4 K5' 109.4(4) 16 3_565 ?
O14 K4 K5' 64.6(4) 7 3_565 ?
O21 K4 K5' 43.8(5) . 3_565 ?
Cu4 K4 K5' 86.6(3) . 3_565 ?
K5 K4 K5' 29.2(4) 7 3_565 ?
O18 K5 O19 126.1(14) 5_565 7 ?
O18 K5 O14 74.1(9) 5_565 . ?
O19 K5 O14 68.8(12) 7 . ?
O18 K5 O18 24.0(15) 5_565 . ?
O19 K5 O18 115.4(13) 7 . ?
O14 K5 O18 86.4(6) . . ?
O18 K5 O14 67.5(9) 5_565 3_565 ?
O19 K5 O14 161.8(14) 7 3_565 ?
O14 K5 O14 108.4(8) . 3_565 ?
O18 K5 O14 81.8(6) . 3_565 ?
O18 K5 O20 155.2(15) 5_565 14_454 ?
O19 K5 O20 60.4(11) 7 14_454 ?
O14 K5 O20 89.2(7) . 14_454 ?
O18 K5 O20 174.8(8) . 14_454 ?
O14 K5 O20 102.1(6) 3_565 14_454 ?
O18 K5 K5 33.4(12) 5_565 3_565 ?
O19 K5 K5 129.6(15) 7 3_565 ?
O14 K5 K5 61.2(7) . 3_565 ?
O18 K5 K5 57.4(6) . 3_565 ?
O14 K5 K5 53.3(6) 3_565 3_565 ?
O20 K5 K5 122.2(5) 14_454 3_565 ?
O18 K5 K5 56.5(12) 5_565 5_565 ?
O19 K5 K5 98.1(13) 7 5_565 ?
O14 K5 K5 105.8(7) . 5_565 ?
O18 K5 K5 32.5(6) . 5_565 ?
O14 K5 K5 99.9(7) 3_565 5_565 ?
O20 K5 K5 147.8(5) 14_454 5_565 ?
K5 K5 K5 89.85(7) 3_565 5_565 ?
O18 K5 C7 76.7(7) 5_565 3_565 ?
O19 K5 C7 156.3(13) 7 3_565 ?
O14 K5 C7 130.6(9) . 3_565 ?
O18 K5 C7 82.6(5) . 3_565 ?
O14 K5 C7 22.4(4) 3_565 3_565 ?
O20 K5 C7 102.3(6) 14_454 3_565 ?
K5 K5 C7 72.5(7) 3_565 3_565 ?
K5 K5 C7 89.5(8) 5_565 3_565 ?
O18 K5 K4 133.4(9) 5_565 7 ?
O19 K5 K4 30.2(11) 7 7 ?
O14 K5 K4 59.9(5) . 7 ?
O18 K5 K4 136.5(6) . 7 ?
O14 K5 K4 132.1(7) 3_565 7 ?
O20 K5 K4 38.4(4) 14_454 7 ?
K5 K5 K4 116.2(7) 3_565 7 ?
K5 K5 K4 127.8(8) 5_565 7 ?
C7 K5 K4 139.7(6) 3_565 7 ?
O18 K5 K5 14.9(10) 5_565 7 ?
O19 K5 K5 118.3(11) 7 7 ?
O14 K5 K5 79.7(6) . 7 ?
O18 K5 K5 9.5(4) . 7 ?
O14 K5 K5 77.7(5) 3_565 7 ?
O20 K5 K5 168.0(9) 14_454 7 ?
K5 K5 K5 48.1(6) 3_565 7 ?
K5 K5 K5 42.0(6) 5_565 7 ?
C7 K5 K5 82.1(4) 3_565 7 ?
K4 K5 K5 134.5(3) 7 7 ?
O18 K5 K4 130.1(11) 5_565 12_454 ?
O19 K5 K4 44.0(12) 7 12_454 ?
O14 K5 K4 56.7(5) . 12_454 ?
O18 K5 K4 141.1(6) . 12_454 ?
O14 K5 K4 118.7(6) 3_565 12_454 ?
O20 K5 K4 33.9(4) 14_454 12_454 ?
K5 K5 K4 106.4(6) 3_565 12_454 ?
K5 K5 K4 140.6(8) 5_565 12_454 ?
C7 K5 K4 129.3(6) 3_565 12_454 ?
K4 K5 K4 13.9(3) 7 12_454 ?
K5 K5 K4 136.0(4) 7 12_454 ?
O22' K5' O19 79(3) 13_455 7 ?
O22' K5' O19 107(3) 9_454 7 ?
O19 K5' O19 164.4(17) 3_565 7 ?
O22' K5' O18 105(3) 13_455 . ?
O22' K5' O18 116(3) 9_454 . ?
O19 K5' O18 73.0(10) 3_565 . ?
O19 K5' O18 91.5(10) 7 . ?
O19 K5' O18 91.5(10) 3_565 5_565 ?
O19 K5' O18 73.0(10) 7 5_565 ?
O18 K5' O18 25.1(14) . 5_565 ?
O22' K5' K4 83(3) 13_455 7 ?
O22' K5' K4 98(3) 9_454 7 ?
O19 K5' K4 168.6(9) 3_565 7 ?
O19 K5' K4 9.7(7) 7 7 ?
O18 K5' K4 99.1(7) . 7 ?
O18 K5' K4 78.6(6) 5_565 7 ?
O22' K5' K4 98(3) 13_455 3_565 ?
O22' K5' K4 83(3) 9_454 3_565 ?
O19 K5' K4 9.7(7) 3_565 3_565 ?
O19 K5' K4 168.6(9) 7 3_565 ?
O18 K5' K4 78.6(6) . 3_565 ?
O18 K5' K4 99.1(7) 5_565 3_565 ?
K4 K5' K4 177.7(6) 7 3_565 ?
C8 O1 Cu3 112.5(8) . . ?
C8 O1 Cu4 143.0(9) . . ?
Cu3 O1 Cu4 95.4(3) . . ?
C4 O2 Cu4 113.0(7) . . ?
C4 O2 Cu3 113.1(8) . . ?
Cu4 O2 Cu3 98.5(3) . . ?
C4 O2 La1 123.7(6) . . ?
Cu4 O2 La1 98.5(3) . . ?
Cu3 O2 La1 106.4(3) . . ?
C3 O3 La1 119.9(6) . . ?
C3 O3 K1 122.1(6) . . ?
La1 O3 K1 109.9(3) . . ?
C15 O4 Cu3 123.5(7) . 6 ?
C15 O4 K2 135.1(7) . 11 ?
Cu3 O4 K2 100.1(3) 6 11 ?
C15 O5 La1 144.1(8) . . ?
C2 O6 Cu2 112.3(7) . . ?
C2 O6 Cu3 118.2(7) . . ?
Cu2 O6 Cu3 101.7(3) . . ?
C2 O6 La1 120.3(6) . . ?
Cu2 O6 La1 103.4(3) . . ?
Cu3 O6 La1 98.2(3) . . ?
C1 O7 Cu2 110.6(7) . . ?
C1 O7 Cu4 109.5(7) . . ?
Cu2 O7 Cu4 113.2(4) . . ?
C1 O7 La1 130.1(7) . . ?
Cu2 O7 La1 99.6(3) . . ?
Cu4 O7 La1 92.7(3) . . ?
C3 O8 Cu1 123.5(7) . . ?
C3 O8 La2 153.8(9) . . ?
C5 O9 Cu4 115.6(7) . . ?
C5 O9 K4 144.2(8) . . ?
Cu4 O9 K4 99.4(4) . . ?
C6 O10 Cu4 112.8(7) . . ?
C6 O10 K4 149.3(8) . . ?
Cu4 O10 K4 97.8(4) . . ?
C6 O10 K4 122.2(8) . 16 ?
Cu4 O10 K4 122.9(4) . 16 ?
K4 O10 K4 28.2(6) . 16 ?
C5 O11 K3 147.0(9) . . ?
C5 O11 K3 121.9(9) . 6 ?
K3 O11 K3 61.5(5) . 6 ?
C7 O13 Cu3 112.3(9) . . ?
C7 O13 K2 129.5(8) . . ?
Cu3 O13 K2 98.4(4) . . ?
C7 O14 K5 143.9(10) . . ?
C7 O14 K5 99.2(11) . 3_565 ?
K5 O14 K5 65.5(7) . 3_565 ?
C7 O14 K4 127.4(10) . 7 ?
K5 O14 K4 75.2(6) . 7 ?
K5 O14 K4 133.4(6) 3_565 7 ?
K3 O15 K3 179.3(14) 7_655 . ?
O18 O18 K5 123.4(12) 5_565 7 ?
O18 O18 K5 123.4(12) 5_565 5_565 ?
K5 O18 K5 113(2) 7 5_565 ?
O18 O18 K5 32.6(6) 5_565 3_565 ?
K5 O18 K5 90.9(13) 7 3_565 ?
K5 O18 K5 155.6(15) 5_565 3_565 ?
O18 O18 K5 32.6(6) 5_565 . ?
K5 O18 K5 155.6(15) 7 . ?
K5 O18 K5 90.9(13) 5_565 . ?
K5 O18 K5 65.2(12) 3_565 . ?
O18 O18 K5' 77.5(7) 5_565 3_565 ?
K5 O18 K5' 46.0(8) 7 3_565 ?
K5 O18 K5' 159.0(18) 5_565 3_565 ?
K5 O18 K5' 44.9(5) 3_565 3_565 ?
K5 O18 K5' 110.0(12) . 3_565 ?
O18 O18 K5' 77.5(7) 5_565 . ?
K5' O18 K5' 154.9(14) 3_565 . ?
K5 O19 K4 121.0(19) 7 . ?
K5 O19 K5' 58.3(12) 7 3_565 ?
K4 O19 K5' 158.6(16) . 3_565 ?
K4 O20 K4 31.2(7) 12_454 7 ?
K4 O20 K5 86.7(6) 12_454 14_454 ?
K4 O20 K5 108.8(6) 7 14_454 ?
K2 O22 K3 155(2) 11 16 ?
O7 C1 C6 108.9(9) . . ?
O7 C1 C2 111.8(11) . 7 ?
C6 C1 C2 112.8(9) . 7 ?
O6 C2 C1 112.8(11) . 7 ?
O6 C2 C3 108.9(9) . . ?
C1 C2 C3 110.3(9) 7 . ?
O8 C3 O3 125.1(10) . . ?
O8 C3 C2 114.7(10) . . ?
O3 C3 C2 120.3(9) . . ?
O2 C4 C4 113.9(5) . 6 ?
O2 C4 C5 109.7(9) . . ?
C4 C4 C5 111.0(13) 6 . ?
O11 C5 O9 124.5(11) . . ?
O11 C5 C4 119.5(11) . . ?
O9 C5 C4 116.0(10) . . ?
O10 C6 O12 122.6(11) . . ?
O10 C6 C1 120.2(10) . . ?
O12 C6 C1 117.0(11) . . ?
O13 C7 O14 123.6(13) . . ?
O13 C7 C8 119.4(11) . . ?
O14 C7 C8 117.1(12) . . ?
O13 C7 K5 118.0(9) . 3_565 ?
O14 C7 K5 58.4(9) . 3_565 ?
C8 C7 K5 93.2(9) . 3_565 ?
O1 C8 C8 111.8(8) . 7 ?
O1 C8 C7 108.5(10) . . ?
C8 C8 C7 112.0(14) 7 . ?
O5 C15 O4 124.9(11) . . ?
O5 C15 C16 117.1(11) . . ?
O4 C15 C16 118.0(11) . . ?

_refine_diff_density_max         1.189
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.153

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

data_1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2154181'
loop_
_audit_author_name
_audit_author_address
'Feng Xu'
;Hunan University
China
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H14 Cu5.50 K2.25 O33.38 Pr'
_chemical_formula_weight         1366.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
K K 0.2009 0.2494 '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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           211
_space_group_name_H-M_alt        'I 4 3 2'
_space_group_name_Hall           'I 4 2 3'

_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'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'

_cell_length_a                   39.5746(14)
_cell_length_b                   39.5746(14)
_cell_length_c                   39.5746(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     61980(7)
_cell_formula_units_Z            48
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5707
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      19.81

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_F_000             31788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    3.413
_shelx_estimated_absorpt_T_min   0.408
_shelx_estimated_absorpt_T_max   0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            122531
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             10059
_reflns_number_gt                9533
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.990

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.1230P)²+473.0170P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(3)
_chemical_absolute_configuration s
_refine_ls_number_reflns         10059
_refine_ls_number_parameters     601
_refine_ls_number_restraints     852
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1735
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_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
Pr1 Pr 0.40655(2) 0.44021(2) 0.15408(2) 0.0279(2) Uani 1 1 d . . . . .
Cu1 Cu 0.500000 0.500000 0.24531(6) 0.0265(5) Uani 1 4 d S T P . .
Cu2 Cu 0.500000 0.500000 0.06411(6) 0.0278(5) Uani 1 4 d S T P . .
Cu3 Cu 0.33631(4) 0.46920(4) 0.19411(4) 0.0377(4) Uani 1 1 d . . . . .
Cu4 Cu 0.38021(4) 0.52634(4) 0.15355(4) 0.0322(3) Uani 1 1 d . . . . .
Cu5 Cu 0.32856(4) 0.47303(4) 0.11736(4) 0.0417(4) Uani 1 1 d . . . . .
Cu6 Cu 0.36506(4) 0.59617(4) 0.11313(4) 0.0425(4) Uani 1 1 d . . . . .
Cu7 Cu 0.35511(4) 0.59403(4) 0.18939(4) 0.0422(4) Uani 1 1 d . . . . .
K1 K 0.500000 0.500000 0.15480(11) 0.0264(8) Uani 1 4 d S TU P . .
K2 K 0.3399(3) 0.750000 0.1601(3) 0.0557(19) Uani 0.47(2) 2 d S TU P A 1
K3 K 0.33225(15) 0.59260(16) 0.28184(14) 0.0665(13) Uani 0.7 1 d . U P B 1
K4 K 0.3008(2) 0.500000 0.3008(2) 0.0471(18) Uani 0.46(3) 2 d S TU P B 1
K5 K 0.4188(3) 0.500000 0.000000 0.063(2) Uani 0.56 2 d S TU P . 1
K6 K 0.2948(5) 0.6103(5) 0.0595(6) 0.067(3) Uani 0.221(12) 1 d . U P C 1
K7 K 0.3230(4) 0.4823(5) 0.0176(4) 0.083(3) Uani 0.3 1 d . U P . 1
O1 O 0.3513(3) 0.5754(3) 0.0717(3) 0.053(2) Uani 1 1 d . U . . .
O2 O 0.3821(2) 0.4913(2) 0.1208(2) 0.0324(15) Uani 1 1 d . U . . .
O3 O 0.44610(18) 0.47382(19) 0.11743(18) 0.0273(15) Uani 1 1 d . U . . .
O4 O 0.39683(19) 0.5577(2) 0.1861(2) 0.0308(15) Uani 1 1 d . U . . .
O5 O 0.3957(2) 0.5569(2) 0.11849(19) 0.0328(16) Uani 1 1 d . U . . .
O6 O 0.3829(2) 0.6189(2) 0.1540(2) 0.0393(17) Uani 1 1 d . U . . .
O7 O 0.3804(2) 0.4921(2) 0.18885(19) 0.0314(15) Uani 1 1 d . U . . .
O8 O 0.45325(19) 0.46247(19) 0.19141(19) 0.0294(15) Uani 1 1 d . U . . .
O9 O 0.3154(3) 0.5018(3) 0.1531(3) 0.058(2) Uani 1 1 d . U . . .
O10 O 0.3347(2) 0.5703(3) 0.1523(3) 0.050(2) Uani 1 1 d . U . . .
O11 O 0.2696(3) 0.5497(4) 0.2102(4) 0.074(3) Uani 1 1 d . U . . .
O12 O 0.3187(3) 0.5755(3) 0.2168(3) 0.055(2) Uani 1 1 d . U . . .
O13 O 0.3678(3) 0.5360(3) 0.0339(3) 0.066(3) Uani 1 1 d . U . . .
O14 O 0.4512(2) 0.4953(2) 0.06469(19) 0.0349(16) Uani 1 1 d . U . . .
O15 O 0.3312(2) 0.4943(3) 0.2348(2) 0.0447(19) Uani 1 1 d . U . . .
O16 O 0.3620(3) 0.5258(3) 0.2707(3) 0.055(2) Uani 1 1 d . U . . .
O17 O 0.3451(3) 0.6391(3) 0.1031(3) 0.056(2) Uani 1 1 d . U . C 1
O18 O 0.4403(2) 0.6558(2) 0.1534(2) 0.0360(16) Uani 1 1 d . U . . .
O19 O 0.4364(3) 0.6992(2) 0.2055(3) 0.048(2) Uani 1 1 d . U . . .
O20 O 0.3500(3) 0.6949(3) 0.1160(4) 0.072(3) Uani 1 1 d . U . A 1
O21 O 0.3851(3) 0.7154(3) 0.1930(4) 0.071(3) Uani 1 1 d . U . A 1
O22 O 0.3814(3) 0.3726(2) 0.2284(2) 0.046(2) Uani 1 1 d . U . . .
O23 O 0.3832(2) 0.4274(2) 0.2140(2) 0.0361(17) Uani 1 1 d . U . . .
O24 O 0.4768(2) 0.45683(19) 0.24271(19) 0.0289(15) Uani 1 1 d . U . . .
O25 O 0.500000 0.500000 0.3018(5) 0.068(6) Uani 1 4 d S TU P . .
O26 O 0.3045(3) 0.5052(3) 0.0891(3) 0.064(2) Uani 1 1 d . U . . .
O27 O 0.2728(3) 0.5516(4) 0.0930(4) 0.074(3) Uani 1 1 d . U . C 1
O28 O 0.4035(16) 0.5860(14) 0.2954(13) 0.076(11) Uani 0.25 1 d . U P . .
O29 O 0.250000 0.6333(14) 0.1333(14) 0.071(7) Uani 0.25 2 d S TU P . .
O30 O 0.3304(12) 0.5449(13) 0.3442(12) 0.061(5) Uani 0.25 1 d . U P B 1
O31 O 0.4242(2) 0.6142(2) 0.0936(2) 0.0408(19) Uani 1 1 d . U . . .
O32 O 0.3348(3) 0.4437(3) 0.0797(3) 0.056(2) Uani 1 1 d . U . . .
O33 O 0.2063(6) 0.4202(5) 0.2079(5) 0.085(5) Uani 0.75 1 d . U P D 2
O34 O 0.4369(6) 0.4550(6) 0.0025(7) 0.070(5) Uani 0.5 1 d . U P . 1
O35 O 0.2987(9) 0.6433(9) 0.0084(9) 0.095(8) Uani 0.5 1 d . U P C 1
O36 O 0.3225(17) 0.7855(17) 0.2053(15) 0.088(11) Uani 0.25 1 d . U P A 1
O37 O 0.2736(4) 0.5563(4) 0.2781(4) 0.080(3) Uani 1 1 d . U . B 1
O39 O 0.2974(8) 0.4515(10) -0.0263(8) 0.091(6) Uani 0.5 1 d . U P . 1
O40 O 0.250000 0.5343(6) 0.0343(6) 0.094(5) Uani 0.7 2 d S TU P E 2
O41 O 0.500000 0.500000 0.000000 0.031(4) Uani 1 8 d S TU P . .
O42 O 0.2438(5) 0.4815(5) 0.2056(5) 0.077(4) Uani 0.75 1 d . U P . .
O43 O 0.3100(8) 0.500000 0.3100(8) 0.0471(18) Uani 0.54(3) 2 d S TU P B 2
O44 O 0.3516(8) 0.750000 0.1484(8) 0.0557(19) Uani 0.53(2) 2 d S TU P A 2
O45 O 0.2872(5) 0.6161(5) 0.0770(5) 0.067(3) Uani 0.779(12) 1 d . U P C 2
O46 O 0.2802(6) 0.4596(7) 0.0392(6) 0.091(4) Uani 0.7 1 d . U P F 2
C1 C 0.40759(10) 0.54180(9) 0.21660(9) 0.034(2) Uani 1 1 d G . . . .
H1 H 0.401478 0.556342 0.235686 0.041 Uiso 1 1 calc R U . . .
C2 C 0.38923(10) 0.50690(10) 0.22092(9) 0.028(2) Uani 1 1 d G . . . .
H2 H 0.405117 0.491503 0.232058 0.033 Uiso 1 1 calc R U . . .
C3 C 0.35831(11) 0.50989(11) 0.24358(10) 0.036(3) Uani 1 1 d G . . . .
C4 C 0.39851(11) 0.50090(10) 0.09107(9) 0.032(2) Uani 1 1 d G . . . .
H4 H 0.387050 0.490538 0.071726 0.038 Uiso 1 1 calc R U . . .
C5 C 0.39906(11) 0.53972(10) 0.08633(9) 0.038(3) Uani 1 1 d G . . . .
H5 H 0.420755 0.546090 0.076241 0.046 Uiso 1 1 calc R U . . .
C6 C 0.37047(12) 0.55095(11) 0.06227(10) 0.053(4) Uani 1 1 d G . . . .
C7 C 0.43545(12) 0.48890(11) 0.09188(10) 0.028(2) Uani 1 1 d G . . . .
C8 C 0.29196(9) 0.52669(12) 0.14487(13) 0.056(4) Uani 1 1 d G . . . .
H8 H 0.269753 0.520098 0.153622 0.067 Uiso 1 1 calc R U . . .
C9 C 0.30181(9) 0.56066(11) 0.15986(12) 0.056(4) Uani 1 1 d G . . . .
H9 H 0.286633 0.577732 0.150295 0.068 Uiso 1 1 calc R U . . .
C10 C 0.29582(10) 0.55988(12) 0.19851(13) 0.053(4) Uani 1 1 d G . . . .
C11 C 0.37695(12) 0.65422(11) 0.15269(13) 0.048(3) Uani 1 1 d G . . . .
H11 H 0.363422 0.659758 0.172677 0.058 Uiso 1 1 calc R U . . .
C12 C 0.35582(13) 0.66382(12) 0.12247(14) 0.060(4) Uani 1 1 d G . . . .
C13 C 0.41029(17) 0.69890(12) 0.18557(16) 0.060(4) Uani 1 1 d G . . . .
C14 C 0.37665(15) 0.40388(14) 0.23395(14) 0.045(3) Uani 1 1 d G . . . .
C15 C 0.35960(16) 0.41312(15) 0.26699(15) 0.065(5) Uani 1 1 d G . . . .
H15A H 0.355917 0.393037 0.280087 0.098 Uiso 1 1 calc R U . . .
H15B H 0.373768 0.428394 0.279411 0.098 Uiso 1 1 calc R U . . .
H15C H 0.338299 0.423785 0.262385 0.098 Uiso 1 1 calc R U . . .
C16 C 0.46335(13) 0.44520(13) 0.21689(13) 0.0239(19) Uani 1 1 d G . . . .
C17 C 0.29004(11) 0.52964(13) 0.10679(14) 0.065(5) Uani 1 1 d G . . . .
C18 C 0.40985(14) 0.67593(11) 0.15521(14) 0.044(3) Uani 1 1 d G . . . .
H18 H 0.410015 0.690667 0.135316 0.053 Uiso 1 1 calc R U . . .
C19 C 0.42637(13) 0.63817(12) 0.07463(13) 0.043(3) Uani 1 1 d G . . . .
C20 C 0.40701(15) 0.63647(14) 0.04057(13) 0.071(5) Uani 1 1 d G . . . .
H20A H 0.410885 0.656877 0.028033 0.106 Uiso 1 1 calc R U . . .
H20B H 0.414901 0.617469 0.027719 0.106 Uiso 1 1 calc R U . . .
H20C H 0.383263 0.634018 0.044877 0.106 Uiso 1 1 calc R U . . .


_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
Pr1 O18 2.469(8) 16_655 ?
Pr1 O6 2.481(8) 16_655 ?
Pr1 O3 2.514(7) . ?
Pr1 O8 2.524(7) . ?
Pr1 O4 2.560(7) 16_655 ?
Pr1 O23 2.594(8) . ?
Pr1 O2 2.600(8) . ?
Pr1 O31 2.608(8) 16_655 ?
Pr1 O5 2.679(8) 16_655 ?
Pr1 O7 2.680(8) . ?
Pr1 Cu6 3.3887(17) 16_655 ?
Pr1 Cu3 3.3991(16) . ?
Cu1 O24 1.942(8) . ?
Cu1 O24 1.942(8) 2_665 ?
Cu1 O24 1.942(8) 15_565 ?
Cu1 O24 1.942(8) 16_655 ?
Cu1 O25 2.23(2) . ?
Cu1 K1 3.582(5) . ?
Cu2 O14 1.939(8) 2_665 ?
Cu2 O14 1.939(8) 16_655 ?
Cu2 O14 1.939(8) 15_565 ?
Cu2 O14 1.939(8) . ?
Cu2 O41 2.537(2) . ?
Cu2 K1 3.589(5) . ?
Cu3 O15 1.901(10) . ?
Cu3 O19 1.968(9) 16_655 ?
Cu3 O7 1.978(8) . ?
Cu3 O18 2.001(9) 16_655 ?
Cu3 O9 2.232(10) . ?
Cu3 Cu5 3.057(2) . ?
Cu4 O2 1.902(8) . ?
Cu4 O4 1.908(9) . ?
Cu4 O5 1.940(8) . ?
Cu4 O7 1.946(8) . ?
Cu5 O9 1.889(12) . ?
Cu5 O32 1.905(11) . ?
Cu5 O26 1.943(11) . ?
Cu5 O18 2.023(9) 16_655 ?
Cu5 O2 2.241(8) . ?
Cu5 K7 3.971(17) . ?
Cu6 O1 1.913(11) . ?
Cu6 O17 1.915(10) . ?
Cu6 O6 1.982(9) . ?
Cu6 O5 1.984(8) . ?
Cu6 O10 2.212(10) . ?
Cu6 O31 2.564(10) . ?
Cu6 Cu7 3.045(2) . ?
Cu6 K6 3.54(2) . ?
Cu7 O10 1.919(11) . ?
Cu7 O12 1.946(10) . ?
Cu7 O22 1.952(10) 15_565 ?
Cu7 O6 2.033(9) . ?
Cu7 O4 2.192(8) . ?
Cu7 K3 3.769(6) . ?
K1 O8 2.780(8) 2_665 ?
K1 O8 2.780(8) 15_565 ?
K1 O8 2.780(8) 16_655 ?
K1 O8 2.780(8) . ?
K1 O3 2.795(7) 16_655 ?
K1 O3 2.795(7) 2_665 ?
K1 O3 2.795(7) 15_565 ?
K1 O3 2.795(7) . ?
K2 O36 2.38(7) . ?
K2 O36 2.38(7) 48_565 ?
K2 O21 2.602(13) 48_565 ?
K2 O21 2.602(13) . ?
K2 O20 2.822(16) . ?
K2 O20 2.822(16) 48_565 ?
K3 O12 2.714(13) . ?
K3 O37 2.735(16) . ?
K3 O22 2.842(11) 15_565 ?
K3 O28 2.88(6) . ?
K3 O16 2.925(13) . ?
K3 O30 3.11(5) . ?
K3 K4 3.942(6) . ?
K4 O37 2.630(17) . ?
K4 O37 2.630(17) 22_565 ?
K4 O30 2.73(5) . ?
K4 O30 2.73(5) 22_565 ?
K4 O16 2.886(10) 22_565 ?
K4 O16 2.886(10) . ?
K4 O15 2.886(10) . ?
K4 O15 2.886(10) 22_565 ?
K4 C3 3.234(4) . ?
K4 C3 3.234(7) 22_565 ?
K5 O34 1.92(2) . ?
K5 O34 1.92(2) 4_565 ?
K5 O13 2.810(16) . ?
K5 O13 2.810(16) 4_565 ?
K5 O14 2.870(9) . ?
K5 O14 2.870(9) 4_565 ?
K5 O34 2.88(2) 15_565 ?
K5 O34 2.88(2) 13 ?
K5 O41 3.213(10) . ?
K5 K7 3.917(19) . ?
K5 K7 3.917(19) 4_565 ?
K5 K5 4.544(15) 14_665 ?
K6 O35 2.41(4) . ?
K6 O1 2.67(2) . ?
K6 O39 2.78(4) 4_565 ?
K6 O27 2.78(2) 42_554 ?
K6 O27 2.81(3) . ?
K6 O17 2.87(2) . ?
K6 K6 4.55(4) 42_554 ?
K6 K7 4.90(3) 4_565 ?
K7 K7 1.97(4) 4_565 ?
K7 O39 2.35(3) . ?
K7 O13 2.80(2) 4_565 ?
K7 O39 2.83(4) 4_565 ?
K7 O13 2.84(2) . ?
K7 O32 2.93(2) . ?
K7 O26 3.06(2) . ?
K7 C20 3.50(2) 16_655 ?
K7 C19 3.515(19) 16_655 ?
O1 C6 1.285(12) . ?
O2 C4 1.397(9) . ?
O3 C7 1.247(9) . ?
O4 C1 1.425(8) . ?
O5 C5 1.449(9) . ?
O6 C11 1.419(9) . ?
O7 C2 1.440(9) . ?
O8 C16 1.282(9) . ?
O9 C8 1.392(11) . ?
O10 C9 1.390(10) . ?
O11 C10 1.206(12) . ?
O12 C10 1.315(13) . ?
O13 C6 1.273(13) . ?
O14 C7 1.270(9) . ?
O15 C3 1.285(11) . ?
O16 C3 1.254(12) . ?
O17 C12 1.313(13) . ?
O18 C18 1.445(9) . ?
O19 C13 1.300(12) . ?
O20 C12 1.276(12) . ?
O21 C13 1.227(13) . ?
O22 C14 1.271(11) . ?
O23 C14 1.248(9) . ?
O24 C16 1.241(9) . ?
O26 C17 1.325(14) . ?
O27 C17 1.231(13) . ?
O31 C19 1.213(10) . ?
O32 C19 1.287(12) 16_655 ?
O34 O34 1.03(5) 13 ?
C1 C16 1.502(6) 15_565 ?
C1 C2 1.5700 . ?
C1 H1 0.9800 . ?
C2 C3 1.5218 . ?
C2 H2 0.9800 . ?
C4 C7 1.5374 . ?
C4 C5 1.5478 . ?
C4 H4 0.9800 . ?
C5 C6 1.5441 . ?
C5 H5 0.9800 . ?
C8 C17 1.5135 . ?
C8 C9 1.5201 . ?
C8 H8 0.9800 . ?
C9 C10 1.5479 . ?
C9 H9 0.9800 . ?
C11 C12 1.5081 . ?
C11 C18 1.5629(10) . ?
C11 H11 0.9800 . ?
C13 C18 1.5067 . ?
C14 C15 1.5161 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 H18 0.9800 . ?
C19 C20 1.5522 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
O18 Pr1 O6 66.1(3) 16_655 16_655 ?
O18 Pr1 O3 128.0(3) 16_655 . ?
O6 Pr1 O3 137.4(3) 16_655 . ?
O18 Pr1 O8 137.6(3) 16_655 . ?
O6 Pr1 O8 128.0(3) 16_655 . ?
O3 Pr1 O8 72.4(2) . . ?
O18 Pr1 O4 123.9(3) 16_655 16_655 ?
O6 Pr1 O4 67.1(3) 16_655 16_655 ?
O3 Pr1 O4 107.3(3) . 16_655 ?
O8 Pr1 O4 62.6(2) . 16_655 ?
O18 Pr1 O23 69.8(3) 16_655 . ?
O6 Pr1 O23 71.2(3) 16_655 . ?
O3 Pr1 O23 148.5(3) . . ?
O8 Pr1 O23 78.1(3) . . ?
O4 Pr1 O23 67.2(3) 16_655 . ?
O18 Pr1 O2 67.7(3) 16_655 . ?
O6 Pr1 O2 124.0(3) 16_655 . ?
O3 Pr1 O2 61.9(2) . . ?
O8 Pr1 O2 107.4(2) . . ?
O4 Pr1 O2 168.0(2) 16_655 . ?
O23 Pr1 O2 118.9(3) . . ?
O18 Pr1 O31 71.0(3) 16_655 16_655 ?
O6 Pr1 O31 69.4(3) 16_655 16_655 ?
O3 Pr1 O31 78.2(3) . 16_655 ?
O8 Pr1 O31 148.5(3) . 16_655 ?
O4 Pr1 O31 117.7(3) 16_655 16_655 ?
O23 Pr1 O31 132.7(3) . 16_655 ?
O2 Pr1 O31 66.8(3) . 16_655 ?
O18 Pr1 O5 122.3(3) 16_655 16_655 ?
O6 Pr1 O5 67.6(3) 16_655 16_655 ?
O3 Pr1 O5 73.0(2) . 16_655 ?
O8 Pr1 O5 98.1(2) . 16_655 ?
O4 Pr1 O5 61.4(3) 16_655 16_655 ?
O23 Pr1 O5 123.0(3) . 16_655 ?
O2 Pr1 O5 116.4(2) . 16_655 ?
O31 Pr1 O5 61.8(3) 16_655 16_655 ?
O18 Pr1 O7 67.6(3) 16_655 . ?
O6 Pr1 O7 123.0(3) 16_655 . ?
O3 Pr1 O7 97.5(2) . . ?
O8 Pr1 O7 73.4(2) . . ?
O4 Pr1 O7 118.2(2) 16_655 . ?
O23 Pr1 O7 62.8(3) . . ?
O2 Pr1 O7 61.4(2) . . ?
O31 Pr1 O7 122.4(3) 16_655 . ?
O5 Pr1 O7 169.1(2) 16_655 . ?
O18 Pr1 Cu6 87.9(2) 16_655 16_655 ?
O6 Pr1 Cu6 35.4(2) 16_655 16_655 ?
O3 Pr1 Cu6 102.01(17) . 16_655 ?
O8 Pr1 Cu6 127.55(18) . 16_655 ?
O4 Pr1 Cu6 70.50(17) 16_655 16_655 ?
O23 Pr1 Cu6 104.7(2) . 16_655 ?
O2 Pr1 Cu6 115.31(18) . 16_655 ?
O31 Pr1 Cu6 48.5(2) 16_655 16_655 ?
O5 Pr1 Cu6 35.80(17) 16_655 16_655 ?
O7 Pr1 Cu6 154.96(17) . 16_655 ?
O18 Pr1 Cu3 35.6(2) 16_655 . ?
O6 Pr1 Cu3 88.7(2) 16_655 . ?
O3 Pr1 Cu3 126.82(18) . . ?
O8 Pr1 Cu3 102.01(18) . . ?
O4 Pr1 Cu3 116.55(19) 16_655 . ?
O23 Pr1 Cu3 49.37(19) . . ?
O2 Pr1 Cu3 70.68(18) . . ?
O31 Pr1 Cu3 104.6(2) 16_655 . ?
O5 Pr1 Cu3 155.31(17) 16_655 . ?
O7 Pr1 Cu3 35.56(17) . . ?
Cu6 Pr1 Cu3 119.55(4) 16_655 . ?
O24 Cu1 O24 173.9(5) . 2_665 ?
O24 Cu1 O24 89.84(3) . 15_565 ?
O24 Cu1 O24 89.84(3) 2_665 15_565 ?
O24 Cu1 O24 89.84(3) . 16_655 ?
O24 Cu1 O24 89.84(3) 2_665 16_655 ?
O24 Cu1 O24 173.9(5) 15_565 16_655 ?
O24 Cu1 O25 93.0(2) . . ?
O24 Cu1 O25 93.0(2) 2_665 . ?
O24 Cu1 O25 93.0(2) 15_565 . ?
O24 Cu1 O25 93.0(2) 16_655 . ?
O24 Cu1 K1 87.0(2) . . ?
O24 Cu1 K1 87.0(2) 2_665 . ?
O24 Cu1 K1 87.0(2) 15_565 . ?
O24 Cu1 K1 87.0(2) 16_655 . ?
O25 Cu1 K1 180.0 . . ?
O14 Cu2 O14 89.992(6) 2_665 16_655 ?
O14 Cu2 O14 89.992(6) 2_665 15_565 ?
O14 Cu2 O14 178.6(5) 16_655 15_565 ?
O14 Cu2 O14 178.6(5) 2_665 . ?
O14 Cu2 O14 89.994(7) 16_655 . ?
O14 Cu2 O14 89.990(7) 15_565 . ?
O14 Cu2 O41 90.7(2) 2_665 . ?
O14 Cu2 O41 90.7(2) 16_655 . ?
O14 Cu2 O41 90.7(2) 15_565 . ?
O14 Cu2 O41 90.7(2) . . ?
O14 Cu2 K1 89.3(2) 2_665 . ?
O14 Cu2 K1 89.3(2) 16_655 . ?
O14 Cu2 K1 89.3(2) 15_565 . ?
O14 Cu2 K1 89.3(2) . . ?
O41 Cu2 K1 180.0 . . ?
O15 Cu3 O19 94.3(4) . 16_655 ?
O15 Cu3 O7 86.7(4) . . ?
O19 Cu3 O7 163.3(4) 16_655 . ?
O15 Cu3 O18 175.4(4) . 16_655 ?
O19 Cu3 O18 85.3(4) 16_655 16_655 ?
O7 Cu3 O18 92.3(3) . 16_655 ?
O15 Cu3 O9 105.9(4) . . ?
O19 Cu3 O9 106.5(5) 16_655 . ?
O7 Cu3 O9 89.1(4) . . ?
O18 Cu3 O9 78.6(4) 16_655 . ?
O15 Cu3 Cu5 143.5(3) . . ?
O19 Cu3 Cu5 100.9(3) 16_655 . ?
O7 Cu3 Cu5 87.8(2) . . ?
O18 Cu3 Cu5 40.9(2) 16_655 . ?
O9 Cu3 Cu5 38.0(3) . . ?
O15 Cu3 Pr1 131.1(3) . . ?
O19 Cu3 Pr1 118.0(3) 16_655 . ?
O7 Cu3 Pr1 52.0(2) . . ?
O18 Cu3 Pr1 45.9(2) 16_655 . ?
O9 Cu3 Pr1 99.1(3) . . ?
Cu5 Cu3 Pr1 68.63(5) . . ?
O2 Cu4 O4 157.4(3) . . ?
O2 Cu4 O5 87.4(3) . . ?
O4 Cu4 O5 88.2(3) . . ?
O2 Cu4 O7 88.9(3) . . ?
O4 Cu4 O7 88.1(3) . . ?
O5 Cu4 O7 161.1(3) . . ?
O2 Cu4 Pr1 121.5(2) . 15_565 ?
O4 Cu4 Pr1 44.0(2) . 15_565 ?
O5 Cu4 Pr1 47.8(2) . 15_565 ?
O7 Cu4 Pr1 120.8(2) . 15_565 ?
O2 Cu4 Pr1 45.1(2) . . ?
O4 Cu4 Pr1 121.2(2) . . ?
O5 Cu4 Pr1 120.5(2) . . ?
O7 Cu4 Pr1 47.9(2) . . ?
Pr1 Cu4 Pr1 121.19(4) 15_565 . ?
O9 Cu5 O32 171.4(5) . . ?
O9 Cu5 O26 84.3(5) . . ?
O32 Cu5 O26 90.7(5) . . ?
O9 Cu5 O18 86.7(4) . 16_655 ?
O32 Cu5 O18 97.0(4) . 16_655 ?
O26 Cu5 O18 167.1(5) . 16_655 ?
O9 Cu5 O2 91.2(4) . . ?
O32 Cu5 O2 97.0(4) . . ?
O26 Cu5 O2 106.6(4) . . ?
O18 Cu5 O2 82.8(3) 16_655 . ?
O9 Cu5 Cu3 46.6(3) . . ?
O32 Cu5 Cu3 137.2(3) . . ?
O26 Cu5 Cu3 130.8(4) . . ?
O18 Cu5 Cu3 40.3(3) 16_655 . ?
O2 Cu5 Cu3 82.0(2) . . ?
O9 Cu5 K7 132.3(4) . . ?
O32 Cu5 K7 44.5(5) . . ?
O26 Cu5 K7 48.7(5) . . ?
O18 Cu5 K7 141.0(4) 16_655 . ?
O2 Cu5 K7 94.7(3) . . ?
Cu3 Cu5 K7 176.4(3) . . ?
O1 Cu6 O17 95.0(5) . . ?
O1 Cu6 O6 175.2(5) . . ?
O17 Cu6 O6 85.1(4) . . ?
O1 Cu6 O5 85.9(4) . . ?
O17 Cu6 O5 165.8(4) . . ?
O6 Cu6 O5 92.9(3) . . ?
O1 Cu6 O10 104.3(5) . . ?
O17 Cu6 O10 109.4(4) . . ?
O6 Cu6 O10 80.2(4) . . ?
O5 Cu6 O10 84.0(4) . . ?
O1 Cu6 O31 97.0(4) . . ?
O17 Cu6 O31 93.7(4) . . ?
O6 Cu6 O31 78.1(3) . . ?
O5 Cu6 O31 72.1(3) . . ?
O10 Cu6 O31 146.6(3) . . ?
O1 Cu6 Cu7 143.1(4) . . ?
O17 Cu6 Cu7 100.2(4) . . ?
O6 Cu6 Cu7 41.3(3) . . ?
O5 Cu6 Cu7 87.2(2) . . ?
O10 Cu6 Cu7 38.9(3) . . ?
O31 Cu6 Cu7 115.1(2) . . ?
O1 Cu6 Pr1 130.3(3) . 15_565 ?
O17 Cu6 Pr1 119.3(4) . 15_565 ?
O6 Cu6 Pr1 46.5(2) . 15_565 ?
O5 Cu6 Pr1 52.2(2) . 15_565 ?
O10 Cu6 Pr1 97.2(3) . 15_565 ?
O31 Cu6 Pr1 49.64(19) . 15_565 ?
Cu7 Cu6 Pr1 68.81(4) . 15_565 ?
O1 Cu6 K6 48.0(5) . . ?
O17 Cu6 K6 54.0(5) . . ?
O6 Cu6 K6 134.2(4) . . ?
O5 Cu6 K6 131.9(4) . . ?
O10 Cu6 K6 93.9(4) . . ?
O31 Cu6 K6 119.4(4) . . ?
Cu7 Cu6 K6 119.8(4) . . ?
Pr1 Cu6 K6 168.7(4) 15_565 . ?
O10 Cu7 O12 86.0(4) . . ?
O10 Cu7 O22 175.9(4) . 15_565 ?
O12 Cu7 O22 90.5(4) . 15_565 ?
O10 Cu7 O6 86.5(4) . . ?
O12 Cu7 O6 165.0(4) . . ?
O22 Cu7 O6 96.4(4) 15_565 . ?
O10 Cu7 O4 87.2(4) . . ?
O12 Cu7 O4 110.0(4) . . ?
O22 Cu7 O4 96.1(4) 15_565 . ?
O6 Cu7 O4 82.5(3) . . ?
O10 Cu7 Cu6 46.4(3) . . ?
O12 Cu7 Cu6 131.2(4) . . ?
O22 Cu7 Cu6 136.4(3) 15_565 . ?
O6 Cu7 Cu6 40.1(3) . . ?
O4 Cu7 Cu6 82.1(2) . . ?
O10 Cu7 K3 129.3(3) . . ?
O12 Cu7 K3 43.6(4) . . ?
O22 Cu7 K3 47.5(3) 15_565 . ?
O6 Cu7 K3 143.6(3) . . ?
O4 Cu7 K3 103.2(2) . . ?
Cu6 Cu7 K3 173.50(12) . . ?
O8 K1 O8 74.24(16) 2_665 15_565 ?
O8 K1 O8 74.24(16) 2_665 16_655 ?
O8 K1 O8 117.2(3) 15_565 16_655 ?
O8 K1 O8 117.2(3) 2_665 . ?
O8 K1 O8 74.24(16) 15_565 . ?
O8 K1 O8 74.25(16) 16_655 . ?
O8 K1 O3 115.9(2) 2_665 16_655 ?
O8 K1 O3 169.1(2) 15_565 16_655 ?
O8 K1 O3 64.5(2) 16_655 16_655 ?
O8 K1 O3 96.6(2) . 16_655 ?
O8 K1 O3 64.5(2) 2_665 2_665 ?
O8 K1 O3 115.9(2) 15_565 2_665 ?
O8 K1 O3 96.6(2) 16_655 2_665 ?
O8 K1 O3 169.1(2) . 2_665 ?
O3 K1 O3 73.74(16) 16_655 2_665 ?
O8 K1 O3 96.6(2) 2_665 15_565 ?
O8 K1 O3 64.5(2) 15_565 15_565 ?
O8 K1 O3 169.1(2) 16_655 15_565 ?
O8 K1 O3 115.9(2) . 15_565 ?
O3 K1 O3 116.1(3) 16_655 15_565 ?
O3 K1 O3 73.74(16) 2_665 15_565 ?
O8 K1 O3 169.1(2) 2_665 . ?
O8 K1 O3 96.6(2) 15_565 . ?
O8 K1 O3 115.9(2) 16_655 . ?
O8 K1 O3 64.5(2) . . ?
O3 K1 O3 73.74(16) 16_655 . ?
O3 K1 O3 116.1(3) 2_665 . ?
O3 K1 O3 73.74(16) 15_565 . ?
O8 K1 Cu1 58.59(17) 2_665 . ?
O8 K1 Cu1 58.59(17) 15_565 . ?
O8 K1 Cu1 58.59(17) 16_655 . ?
O8 K1 Cu1 58.59(17) . . ?
O3 K1 Cu1 121.95(17) 16_655 . ?
O3 K1 Cu1 121.95(17) 2_665 . ?
O3 K1 Cu1 121.95(17) 15_565 . ?
O3 K1 Cu1 121.95(17) . . ?
O8 K1 Cu2 121.41(17) 2_665 . ?
O8 K1 Cu2 121.41(17) 15_565 . ?
O8 K1 Cu2 121.41(17) 16_655 . ?
O8 K1 Cu2 121.41(17) . . ?
O3 K1 Cu2 58.05(17) 16_655 . ?
O3 K1 Cu2 58.05(17) 2_665 . ?
O3 K1 Cu2 58.05(17) 15_565 . ?
O3 K1 Cu2 58.05(17) . . ?
Cu1 K1 Cu2 180.0 . . ?
O8 K1 Pr1 32.31(15) 2_665 2_665 ?
O8 K1 Pr1 95.43(17) 15_565 2_665 ?
O8 K1 Pr1 84.96(17) 16_655 2_665 ?
O8 K1 Pr1 148.4(2) . 2_665 ?
O3 K1 Pr1 95.49(16) 16_655 2_665 ?
O3 K1 Pr1 32.21(15) 2_665 2_665 ?
O3 K1 Pr1 84.12(16) 15_565 2_665 ?
O3 K1 Pr1 147.1(2) . 2_665 ?
Cu1 K1 Pr1 90.37(6) . 2_665 ?
Cu2 K1 Pr1 89.63(6) . 2_665 ?
O8 K1 Pr1 84.96(17) 2_665 15_565 ?
O8 K1 Pr1 32.31(15) 15_565 15_565 ?
O8 K1 Pr1 148.4(2) 16_655 15_565 ?
O8 K1 Pr1 95.43(17) . 15_565 ?
O3 K1 Pr1 147.1(2) 16_655 15_565 ?
O3 K1 Pr1 95.49(16) 2_665 15_565 ?
O3 K1 Pr1 32.21(15) 15_565 15_565 ?
O3 K1 Pr1 84.12(16) . 15_565 ?
Cu1 K1 Pr1 90.37(6) . 15_565 ?
Cu2 K1 Pr1 89.63(6) . 15_565 ?
Pr1 K1 Pr1 89.998(1) 2_665 15_565 ?
O36 K2 O36 85(3) . 48_565 ?
O36 K2 O21 93.5(16) . 48_565 ?
O36 K2 O21 97.7(16) 48_565 48_565 ?
O36 K2 O21 97.7(16) . . ?
O36 K2 O21 93.5(16) 48_565 . ?
O21 K2 O21 164.8(9) 48_565 . ?
O36 K2 O20 164.4(16) . . ?
O36 K2 O20 80.2(16) 48_565 . ?
O21 K2 O20 93.0(5) 48_565 . ?
O21 K2 O20 78.8(4) . . ?
O36 K2 O20 80.2(16) . 48_565 ?
O36 K2 O20 164.4(16) 48_565 48_565 ?
O21 K2 O20 78.8(4) 48_565 48_565 ?
O21 K2 O20 93.0(5) . 48_565 ?
O20 K2 O20 115.1(8) . 48_565 ?
O12 K3 O37 69.6(4) . . ?
O12 K3 O22 59.7(3) . 15_565 ?
O37 K3 O22 128.9(4) . 15_565 ?
O12 K3 O28 110.3(11) . . ?
O37 K3 O28 142.5(12) . . ?
O22 K3 O28 67.8(10) 15_565 . ?
O12 K3 O16 73.2(4) . . ?
O37 K3 O16 81.9(4) . . ?
O22 K3 O16 89.4(3) 15_565 . ?
O28 K3 O16 63.4(12) . . ?
O12 K3 O30 126.6(10) . . ?
O37 K3 O30 72.7(10) . . ?
O22 K3 O30 145.5(9) 15_565 . ?
O28 K3 O30 79.6(13) . . ?
O16 K3 O30 65.1(9) . . ?
O12 K3 Cu7 29.6(2) . . ?
O37 K3 Cu7 99.2(3) . . ?
O22 K3 Cu7 30.4(2) 15_565 . ?
O28 K3 Cu7 87.0(10) . . ?
O16 K3 Cu7 76.8(2) . . ?
O30 K3 Cu7 141.7(9) . . ?
O12 K3 K4 83.4(3) . . ?
O37 K3 K4 41.7(4) . . ?
O22 K3 K4 131.0(3) 15_565 . ?
O28 K3 K4 100.9(11) . . ?
O16 K3 K4 46.9(2) . . ?
O30 K3 K4 43.7(9) . . ?
Cu7 K3 K4 105.92(19) . . ?
O37 K4 O37 116.0(8) . 22_565 ?
O37 K4 O30 80.8(11) . . ?
O37 K4 O30 162.3(12) 22_565 . ?
O37 K4 O30 162.3(12) . 22_565 ?
O37 K4 O30 80.8(11) 22_565 22_565 ?
O30 K4 O30 83(2) . 22_565 ?
O37 K4 O16 114.7(4) . 22_565 ?
O37 K4 O16 84.5(4) 22_565 22_565 ?
O30 K4 O16 83.1(10) . 22_565 ?
O30 K4 O16 70.6(9) 22_565 22_565 ?
O37 K4 O16 84.5(4) . . ?
O37 K4 O16 114.7(4) 22_565 . ?
O30 K4 O16 70.6(9) . . ?
O30 K4 O16 83.1(10) 22_565 . ?
O16 K4 O16 144.8(7) 22_565 . ?
O37 K4 O15 85.9(4) . . ?
O37 K4 O15 72.9(4) 22_565 . ?
O30 K4 O15 116.1(9) . . ?
O30 K4 O15 94.3(9) 22_565 . ?
O16 K4 O15 154.7(3) 22_565 . ?
O16 K4 O15 45.9(3) . . ?
O37 K4 O15 72.9(4) . 22_565 ?
O37 K4 O15 85.9(4) 22_565 22_565 ?
O30 K4 O15 94.3(9) . 22_565 ?
O30 K4 O15 116.1(9) 22_565 22_565 ?
O16 K4 O15 45.9(3) 22_565 22_565 ?
O16 K4 O15 154.7(3) . 22_565 ?
O15 K4 O15 139.7(6) . 22_565 ?
O37 K4 C3 87.0(3) . . ?
O37 K4 C3 93.2(3) 22_565 . ?
O30 K4 C3 93.4(9) . . ?
O30 K4 C3 86.3(9) 22_565 . ?
O16 K4 C3 157.0(4) 22_565 . ?
O16 K4 C3 22.7(2) . . ?
O15 K4 C3 23.4(2) . . ?
O15 K4 C3 157.0(5) 22_565 . ?
O37 K4 C3 93.2(4) . 22_565 ?
O37 K4 C3 87.0(4) 22_565 22_565 ?
O30 K4 C3 86.3(9) . 22_565 ?
O30 K4 C3 93.4(9) 22_565 22_565 ?
O16 K4 C3 22.7(3) 22_565 22_565 ?
O16 K4 C3 157.0(5) . 22_565 ?
O15 K4 C3 157.0(5) . 22_565 ?
O15 K4 C3 23.4(3) 22_565 22_565 ?
C3 K4 C3 179.6(6) . 22_565 ?
O37 K4 K3 43.7(3) . . ?
O37 K4 K3 144.8(5) 22_565 . ?
O30 K4 K3 51.7(10) . . ?
O30 K4 K3 119.1(11) 22_565 . ?
O16 K4 K3 128.2(3) 22_565 . ?
O16 K4 K3 47.7(3) . . ?
O15 K4 K3 76.6(2) . . ?
O15 K4 K3 107.0(2) 22_565 . ?
C3 K4 K3 62.09(11) . . ?
C3 K4 K3 117.87(17) 22_565 . ?
O37 K4 K3 144.8(5) . 22_565 ?
O37 K4 K3 43.8(3) 22_565 22_565 ?
O30 K4 K3 119.1(11) . 22_565 ?
O30 K4 K3 51.7(10) 22_565 22_565 ?
O16 K4 K3 47.7(3) 22_565 22_565 ?
O16 K4 K3 128.2(3) . 22_565 ?
O15 K4 K3 107.0(2) . 22_565 ?
O15 K4 K3 76.6(2) 22_565 22_565 ?
C3 K4 K3 117.87(11) . 22_565 ?
C3 K4 K3 62.09(18) 22_565 22_565 ?
K3 K4 K3 169.8(4) . 22_565 ?
O34 K5 O34 136.3(16) . 4_565 ?
O34 K5 O13 135.4(9) . . ?
O34 K5 O13 79.8(8) 4_565 . ?
O34 K5 O13 79.8(8) . 4_565 ?
O34 K5 O13 135.4(9) 4_565 4_565 ?
O13 K5 O13 88.2(6) . 4_565 ?
O34 K5 O14 74.2(9) . . ?
O34 K5 O14 86.5(9) 4_565 . ?
O13 K5 O14 85.9(3) . . ?
O13 K5 O14 135.6(3) 4_565 . ?
O34 K5 O14 86.5(9) . 4_565 ?
O34 K5 O14 74.2(9) 4_565 4_565 ?
O13 K5 O14 135.6(3) . 4_565 ?
O13 K5 O14 85.9(3) 4_565 4_565 ?
O14 K5 O14 126.9(5) . 4_565 ?
O34 K5 O34 128.1(13) . 15_565 ?
O34 K5 O34 9.4(9) 4_565 15_565 ?
O13 K5 O34 84.3(6) . 15_565 ?
O13 K5 O34 144.3(6) 4_565 15_565 ?
O14 K5 O34 78.6(6) . 15_565 ?
O14 K5 O34 75.7(6) 4_565 15_565 ?
O34 K5 O34 9.4(9) . 13 ?
O34 K5 O34 128.1(13) 4_565 13 ?
O13 K5 O34 144.3(6) . 13 ?
O13 K5 O34 84.3(6) 4_565 13 ?
O14 K5 O34 75.7(6) . 13 ?
O14 K5 O34 78.6(6) 4_565 13 ?
O34 K5 O34 120.4(11) 15_565 13 ?
O34 K5 O41 68.1(8) . . ?
O34 K5 O41 68.1(8) 4_565 . ?
O13 K5 O41 135.9(3) . . ?
O13 K5 O41 135.9(3) 4_565 . ?
O14 K5 O41 63.4(2) . . ?
O14 K5 O41 63.4(2) 4_565 . ?
O34 K5 O41 60.2(5) 15_565 . ?
O34 K5 O41 60.2(5) 13 . ?
O34 K5 K7 100.7(9) . . ?
O34 K5 K7 122.3(9) 4_565 . ?
O13 K5 K7 46.4(4) . . ?
O13 K5 K7 45.6(4) 4_565 . ?
O14 K5 K7 105.2(3) . . ?
O14 K5 K7 127.1(4) 4_565 . ?
O34 K5 K7 129.0(6) 15_565 . ?
O34 K5 K7 109.4(6) 13 . ?
O41 K5 K7 165.4(3) . . ?
O34 K5 K7 122.3(9) . 4_565 ?
O34 K5 K7 100.7(9) 4_565 4_565 ?
O13 K5 K7 45.6(4) . 4_565 ?
O13 K5 K7 46.4(4) 4_565 4_565 ?
O14 K5 K7 127.1(4) . 4_565 ?
O14 K5 K7 105.2(3) 4_565 4_565 ?
O34 K5 K7 109.4(6) 15_565 4_565 ?
O34 K5 K7 129.0(6) 13 4_565 ?
O41 K5 K7 165.4(3) . 4_565 ?
K7 K5 K7 29.2(6) . 4_565 ?
O34 K5 K5 113.1(8) . 14_665 ?
O34 K5 K5 23.3(8) 4_565 14_665 ?
O13 K5 K5 98.6(3) . 14_665 ?
O13 K5 K5 150.0(2) 4_565 14_665 ?
O14 K5 K5 74.3(2) . 14_665 ?
O14 K5 K5 68.8(2) 4_565 14_665 ?
O34 K5 K5 15.3(5) 15_565 14_665 ?
O34 K5 K5 105.2(5) 13 14_665 ?
O41 K5 K5 45.000(1) . 14_665 ?
K7 K5 K5 144.1(3) . 14_665 ?
K7 K5 K5 123.9(3) 4_565 14_665 ?
O35 K6 O1 112.3(12) . . ?
O35 K6 O39 94.4(14) . 4_565 ?
O1 K6 O39 66.4(8) . 4_565 ?
O35 K6 O27 95.6(11) . 42_554 ?
O1 K6 O27 134.3(9) . 42_554 ?
O39 K6 O27 76.4(9) 4_565 42_554 ?
O35 K6 O27 149.5(13) . . ?
O1 K6 O27 75.3(6) . . ?
O39 K6 O27 60.5(8) 4_565 . ?
O27 K6 O27 63.4(6) 42_554 . ?
O35 K6 O17 104.2(12) . . ?
O1 K6 O17 61.1(5) . . ?
O39 K6 O17 127.5(10) 4_565 . ?
O27 K6 O17 146.5(10) 42_554 . ?
O27 K6 O17 105.1(8) . . ?
O35 K6 Cu6 122.6(11) . . ?
O1 K6 Cu6 32.2(3) . . ?
O39 K6 Cu6 96.7(8) 4_565 . ?
O27 K6 Cu6 141.7(8) 42_554 . ?
O27 K6 Cu6 80.2(5) . . ?
O17 K6 Cu6 32.7(3) . . ?
O35 K6 K6 131.2(12) . 42_554 ?
O1 K6 K6 110.2(8) . 42_554 ?
O39 K6 K6 81.3(8) 4_565 42_554 ?
O27 K6 K6 35.9(5) 42_554 42_554 ?
O27 K6 K6 35.4(5) . 42_554 ?
O17 K6 K6 116.9(7) . 42_554 ?
Cu6 K6 K6 106.2(7) . 42_554 ?
O35 K6 K7 82.4(11) . 4_565 ?
O1 K6 K7 62.3(5) . 4_565 ?
O39 K6 K7 15.9(7) 4_565 4_565 ?
O27 K6 K7 88.0(6) 42_554 4_565 ?
O27 K6 K7 75.3(6) . 4_565 ?
O17 K6 K7 120.9(7) . 4_565 ?
Cu6 K6 K7 94.4(5) . 4_565 ?
K6 K6 K7 97.0(3) 42_554 4_565 ?
K7 K7 O39 81.1(13) 4_565 . ?
K7 K7 O13 70.6(8) 4_565 4_565 ?
O39 K7 O13 66.5(9) . 4_565 ?
K7 K7 O39 55.3(10) 4_565 4_565 ?
O39 K7 O39 114.5(14) . 4_565 ?
O13 K7 O39 123.7(10) 4_565 4_565 ?
K7 K7 O13 68.4(8) 4_565 . ?
O39 K7 O13 145.5(12) . . ?
O13 K7 O13 87.9(7) 4_565 . ?
O39 K7 O13 60.3(8) 4_565 . ?
K7 K7 O32 164.0(11) 4_565 . ?
O39 K7 O32 114.6(12) . . ?
O13 K7 O32 112.0(7) 4_565 . ?
O39 K7 O32 116.0(9) 4_565 . ?
O13 K7 O32 95.8(5) . . ?
K7 K7 O26 116.4(12) 4_565 . ?
O39 K7 O26 137.1(10) . . ?
O13 K7 O26 154.5(7) 4_565 . ?
O39 K7 O26 61.9(8) 4_565 . ?
O13 K7 O26 73.6(6) . . ?
O32 K7 O26 54.3(4) . . ?
K7 K7 C20 141.7(9) 4_565 16_655 ?
O39 K7 C20 87.0(11) . 16_655 ?
O13 K7 C20 71.3(5) 4_565 16_655 ?
O39 K7 C20 156.9(9) 4_565 16_655 ?
O13 K7 C20 106.9(5) . 16_655 ?
O32 K7 C20 42.8(4) . 16_655 ?
O26 K7 C20 97.0(5) . 16_655 ?
K7 K7 C19 154.1(3) 4_565 16_655 ?
O39 K7 C19 109.6(12) . 16_655 ?
O13 K7 C19 91.6(6) 4_565 16_655 ?
O39 K7 C19 131.5(8) 4_565 16_655 ?
O13 K7 C19 93.0(5) . 16_655 ?
O32 K7 C19 20.6(3) . 16_655 ?
O26 K7 C19 72.4(4) . 16_655 ?
C20 K7 C19 25.55(14) 16_655 16_655 ?
K7 K7 K5 75.4(3) 4_565 . ?
O39 K7 K5 112.2(9) . . ?
O13 K7 K5 45.8(4) 4_565 . ?
O39 K7 K5 101.8(8) 4_565 . ?
O13 K7 K5 45.8(4) . . ?
O32 K7 K5 95.1(5) . . ?
O26 K7 K5 110.1(5) . . ?
C20 K7 K5 75.8(3) 16_655 . ?
C19 K7 K5 78.7(3) 16_655 . ?
K7 K7 Cu5 140.2(12) 4_565 . ?
O39 K7 Cu5 135.2(11) . . ?
O13 K7 Cu5 131.7(6) 4_565 . ?
O39 K7 Cu5 89.2(8) 4_565 . ?
O13 K7 Cu5 79.0(4) . . ?
O32 K7 Cu5 27.1(3) . . ?
O26 K7 Cu5 28.5(3) . . ?
C20 K7 Cu5 68.8(3) 16_655 . ?
C19 K7 Cu5 43.9(2) 16_655 . ?
K5 K7 Cu5 98.0(3) . . ?
K7 K7 K6 95.1(10) 4_565 4_565 ?
O39 K7 K6 18.9(10) . 4_565 ?
O13 K7 K6 59.7(5) 4_565 4_565 ?
O39 K7 K6 133.3(8) 4_565 4_565 ?
O13 K7 K6 147.4(7) . 4_565 ?
O32 K7 K6 99.7(6) . 4_565 ?
O26 K7 K6 138.0(6) . 4_565 ?
C20 K7 K6 68.2(4) 16_655 4_565 ?
C19 K7 K6 91.6(5) 16_655 4_565 ?
K5 K7 K6 104.0(4) . 4_565 ?
Cu5 K7 K6 124.2(5) . 4_565 ?
C6 O1 Cu6 113.8(6) . . ?
C6 O1 K6 146.2(9) . . ?
Cu6 O1 K6 99.8(7) . . ?
C4 O2 Cu4 113.1(5) . . ?
C4 O2 Cu5 118.5(5) . . ?
Cu4 O2 Cu5 103.9(4) . . ?
C4 O2 Pr1 117.7(5) . . ?
Cu4 O2 Pr1 103.6(3) . . ?
Cu5 O2 Pr1 97.6(3) . . ?
C7 O3 Pr1 120.7(5) . . ?
C7 O3 K1 120.6(5) . . ?
Pr1 O3 K1 111.5(3) . . ?
C1 O4 Cu4 112.8(5) . . ?
C1 O4 Cu7 117.7(5) . . ?
Cu4 O4 Cu7 101.9(3) . . ?
C1 O4 Pr1 117.6(5) . 15_565 ?
Cu4 O4 Pr1 104.8(3) . 15_565 ?
Cu7 O4 Pr1 99.9(3) . 15_565 ?
C5 O5 Cu4 111.4(5) . . ?
C5 O5 Cu6 109.2(4) . . ?
Cu4 O5 Cu6 111.8(4) . . ?
C5 O5 Pr1 131.0(5) . 15_565 ?
Cu4 O5 Pr1 99.7(3) . 15_565 ?
Cu6 O5 Pr1 92.0(3) . 15_565 ?
C11 O6 Cu6 110.9(5) . . ?
C11 O6 Cu7 114.4(5) . . ?
Cu6 O6 Cu7 98.6(4) . . ?
C11 O6 Pr1 123.5(6) . 15_565 ?
Cu6 O6 Pr1 98.2(3) . 15_565 ?
Cu7 O6 Pr1 107.3(3) . 15_565 ?
C2 O7 Cu4 110.6(5) . . ?
C2 O7 Cu3 107.9(5) . . ?
Cu4 O7 Cu3 113.0(4) . . ?
C2 O7 Pr1 132.1(5) . . ?
Cu4 O7 Pr1 99.6(3) . . ?
Cu3 O7 Pr1 92.5(3) . . ?
C16 O8 Pr1 120.1(5) . . ?
C16 O8 K1 119.2(5) . . ?
Pr1 O8 K1 111.6(3) . . ?
C8 O9 Cu5 115.8(7) . . ?
C8 O9 Cu3 145.7(8) . . ?
Cu5 O9 Cu3 95.4(5) . . ?
C9 O10 Cu7 111.4(7) . . ?
C9 O10 Cu6 141.8(7) . . ?
Cu7 O10 Cu6 94.7(4) . . ?
C10 O12 Cu7 112.4(7) . . ?
C10 O12 K3 140.8(7) . . ?
Cu7 O12 K3 106.8(5) . . ?
C6 O13 K7 144.6(9) . 4_565 ?
C6 O13 K5 126.7(8) . . ?
K7 O13 K5 88.6(5) 4_565 . ?
C6 O13 K7 126.8(10) . . ?
K7 O13 K7 41.0(8) 4_565 . ?
K5 O13 K7 87.8(5) . . ?
C7 O14 Cu2 121.2(6) . . ?
C7 O14 K5 123.3(6) . . ?
Cu2 O14 K5 115.4(4) . . ?
C3 O15 Cu3 113.1(5) . . ?
C3 O15 K4 93.7(5) . . ?
Cu3 O15 K4 148.3(5) . . ?
C3 O16 K4 94.4(6) . . ?
C3 O16 K3 122.4(8) . . ?
K4 O16 K3 85.4(3) . . ?
C12 O17 Cu6 114.0(7) . . ?
C12 O17 K6 150.5(8) . . ?
Cu6 O17 K6 93.3(6) . . ?
C18 O18 Cu3 110.5(5) . 15_565 ?
C18 O18 Cu5 113.7(5) . 15_565 ?
Cu3 O18 Cu5 98.8(4) 15_565 15_565 ?
C18 O18 Pr1 123.3(5) . 15_565 ?
Cu3 O18 Pr1 98.5(3) 15_565 15_565 ?
Cu5 O18 Pr1 108.3(3) 15_565 15_565 ?
C13 O19 Cu3 112.2(6) . 15_565 ?
C12 O20 K2 130.2(9) . . ?
C13 O21 K2 135.9(10) . . ?
C14 O22 Cu7 123.7(6) . 16_655 ?
C14 O22 K3 118.2(7) . 16_655 ?
Cu7 O22 K3 102.0(4) 16_655 16_655 ?
C14 O23 Pr1 143.0(6) . . ?
C16 O24 Cu1 124.9(6) . . ?
C17 O26 Cu5 112.7(8) . . ?
C17 O26 K7 143.9(8) . . ?
Cu5 O26 K7 102.8(6) . . ?
C17 O27 K6 120.3(11) . 42_554 ?
C17 O27 K6 128.3(10) . . ?
K6 O27 K6 108.7(8) 42_554 . ?
K4 O30 K3 84.6(13) . . ?
C19 O31 Cu6 118.1(6) . . ?
C19 O31 Pr1 142.9(7) . 15_565 ?
Cu6 O31 Pr1 81.8(3) . 15_565 ?
C19 O32 Cu5 123.6(7) 16_655 . ?
C19 O32 K7 106.2(7) 16_655 . ?
Cu5 O32 K7 108.5(6) . . ?
O34 O34 K5 153(2) 13 . ?
O34 O34 K5 17.6(14) 13 13 ?
K5 O34 K5 141.4(13) . 13 ?
K4 O37 K3 94.6(5) . . ?
K7 O39 K6 145.2(17) . 4_565 ?
K7 O39 K7 43.6(10) . 4_565 ?
K6 O39 K7 152.2(13) 4_565 4_565 ?
Cu2 O41 K5 90.0 . 14_665 ?
Cu2 O41 K5 90.0 . 2_665 ?
K5 O41 K5 90.000(1) 14_665 2_665 ?
Cu2 O41 K5 90.0 . 13 ?
K5 O41 K5 180.0 14_665 13 ?
K5 O41 K5 90.0 2_665 13 ?
Cu2 O41 K5 90.0 . . ?
K5 O41 K5 90.0 14_665 . ?
K5 O41 K5 180.0 2_665 . ?
K5 O41 K5 90.000(1) 13 . ?
O4 C1 C16 111.2(4) . 15_565 ?
O4 C1 C2 110.1(4) . . ?
C16 C1 C2 109.8(2) 15_565 . ?
O4 C1 H1 108.6 . . ?
C16 C1 H1 108.6 15_565 . ?
C2 C1 H1 108.6 . . ?
O7 C2 C3 110.9(3) . . ?
O7 C2 C1 111.9(3) . . ?
C3 C2 C1 111.6 . . ?
O7 C2 H2 107.4 . . ?
C3 C2 H2 107.4 . . ?
C1 C2 H2 107.4 . . ?
O16 C3 O15 124.8(7) . . ?
O16 C3 C2 116.8(5) . . ?
O15 C3 C2 118.2(4) . . ?
O16 C3 K4 62.8(5) . . ?
O15 C3 K4 62.9(5) . . ?
C2 C3 K4 165.73(18) . . ?
O2 C4 C7 110.0(4) . . ?
O2 C4 C5 112.3(4) . . ?
C7 C4 C5 107.2 . . ?
O2 C4 H4 109.1 . . ?
C7 C4 H4 109.1 . . ?
C5 C4 H4 109.1 . . ?
O5 C5 C6 109.9(3) . . ?
O5 C5 C4 111.0(3) . . ?
C6 C5 C4 110.5 . . ?
O5 C5 H5 108.5 . . ?
C6 C5 H5 108.5 . . ?
C4 C5 H5 108.5 . . ?
O13 C6 O1 123.9(8) . . ?
O13 C6 C5 118.0(6) . . ?
O1 C6 C5 118.1(5) . . ?
O3 C7 O14 128.1(6) . . ?
O3 C7 C4 119.1(4) . . ?
O14 C7 C4 112.8(4) . . ?
O9 C8 C17 108.7(5) . . ?
O9 C8 C9 111.3(6) . . ?
C17 C8 C9 109.5 . . ?
O9 C8 H8 109.1 . . ?
C17 C8 H8 109.1 . . ?
C9 C8 H8 109.1 . . ?
O10 C9 C8 113.6(5) . . ?
O10 C9 C10 111.1(5) . . ?
C8 C9 C10 109.2 . . ?
O10 C9 H9 107.6 . . ?
C8 C9 H9 107.6 . . ?
C10 C9 H9 107.6 . . ?
O11 C10 O12 122.6(10) . . ?
O11 C10 C9 121.3(8) . . ?
O12 C10 C9 115.4(5) . . ?
O6 C11 C12 111.7(4) . . ?
O6 C11 C18 113.7(4) . . ?
C12 C11 C18 112.0 . . ?
O6 C11 H11 106.3 . . ?
C12 C11 H11 106.3 . . ?
C18 C11 H11 106.3 . . ?
O20 C12 O17 122.8(9) . . ?
O20 C12 C11 120.2(7) . . ?
O17 C12 C11 117.0(5) . . ?
O21 C13 O19 119.6(9) . . ?
O21 C13 C18 120.2(7) . . ?
O19 C13 C18 120.0(5) . . ?
O23 C14 O22 125.9(7) . . ?
O23 C14 C15 117.3(5) . . ?
O22 C14 C15 116.7(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O24 C16 O8 125.7(7) . . ?
O24 C16 C1 115.6(4) . 16_655 ?
O8 C16 C1 118.7(5) . 16_655 ?
O27 C17 O26 121.5(9) . . ?
O27 C17 C8 121.5(8) . . ?
O26 C17 C8 116.6(5) . . ?
O18 C18 C13 111.2(4) . . ?
O18 C18 C11 112.9(4) . . ?
C13 C18 C11 113.1 . . ?
O18 C18 H18 106.4 . . ?
C13 C18 H18 106.4 . . ?
C11 C18 H18 106.4 . . ?
O31 C19 O32 126.3(8) . 15_565 ?
O31 C19 C20 118.0(5) . . ?
O32 C19 C20 115.8(5) 15_565 . ?
O31 C19 K7 141.7(6) . 15_565 ?
O32 C19 K7 53.2(6) 15_565 15_565 ?
C20 C19 K7 76.9(3) . 15_565 ?
C19 C20 K7 77.6(3) . 15_565 ?
C19 C20 H20A 109.5 . . ?
K7 C20 H20A 49.1 15_565 . ?
C19 C20 H20B 109.5 . . ?
K7 C20 H20B 86.8 15_565 . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
K7 C20 H20C 157.7 15_565 . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         1.292
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.259



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

data_2_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2154180'
loop_
_audit_author_name
_audit_author_address
'Feng Xu'
;Hunan University
China
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H42 Cu16.50 K6.75 O100.12 Pr3'
_chemical_formula_weight         4100.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
K K 0.2009 0.2494 '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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           211
_space_group_name_H-M_alt        'I 4 3 2'
_space_group_name_Hall           'I 4 2 3'

_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'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'

_cell_length_a                   39.543(8)
_cell_length_b                   39.543(8)
_cell_length_c                   39.543(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     61830(38)
_cell_formula_units_Z            16
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    368
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      20.23

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_F_000             31788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    3.422
_shelx_estimated_absorpt_T_min   0.407
_shelx_estimated_absorpt_T_max   0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4073
_exptl_absorpt_correction_T_max  0.4817
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            153885
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.185
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10122
_reflns_number_gt                8747
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0873P)²+529.3725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(3)
_chemical_absolute_configuration r
_refine_ls_number_reflns         10122
_refine_ls_number_parameters     598
_refine_ls_number_restraints     870
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1523
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_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
Pr1 Pr 0.59354(2) 0.55981(2) 0.84607(2) 0.03117(17) Uani 1 1 d . . . . .
Cu1 Cu 0.500000 0.500000 0.75484(7) 0.0317(6) Uani 1 4 d S T P . .
Cu2 Cu 0.500000 0.500000 0.93588(6) 0.0294(6) Uani 1 4 d S T P . .
Cu3 Cu 0.66374(4) 0.53081(4) 0.80589(4) 0.0405(4) Uani 1 1 d . . . . .
Cu4 Cu 0.61967(4) 0.47373(4) 0.84654(4) 0.0349(3) Uani 1 1 d . . . . .
Cu5 Cu 0.67154(4) 0.52693(5) 0.88253(4) 0.0445(4) Uani 1 1 d . . . . .
Cu6 Cu 0.63503(4) 0.40389(5) 0.88686(5) 0.0478(4) Uani 1 1 d . . . . .
Cu7 Cu 0.64474(4) 0.40603(5) 0.81065(5) 0.0480(4) Uani 1 1 d . . . . .
K1 K 0.500000 0.500000 0.84534(12) 0.0293(9) Uani 1 4 d S TU P . .
K2 K 0.6611(3) 0.250000 0.8389(3) 0.0601(19) Uani 0.44(2) 2 d S TU P A 1
K3 K 0.66803(16) 0.40672(19) 0.71833(15) 0.0779(16) Uani 0.7 1 d . U P B 1
K4 K 0.6948(2) 0.500000 0.6948(2) 0.0574(17) Uani 0.52(3) 2 d S TU P B 1
K5 K 0.5810(3) 0.500000 1.000000 0.067(2) Uani 0.56 2 d S TU P . 1
K6 K 0.7140(5) 0.3817(5) 0.9197(6) 0.069(2) Uani 0.221(11) 1 d . U P C 1
K7 K 0.6773(4) 0.5177(5) 0.9817(4) 0.086(3) Uani 0.3 1 d . U P . 1
O1 O 0.6486(3) 0.4249(3) 0.9291(3) 0.0557(19) Uani 1 1 d . U . . .
O2 O 0.6183(2) 0.5090(2) 0.8792(2) 0.0380(16) Uani 1 1 d . U . . .
O3 O 0.5541(2) 0.5261(2) 0.88302(19) 0.0316(16) Uani 1 1 d . U . . .
O4 O 0.6029(2) 0.4422(2) 0.8138(2) 0.0379(17) Uani 1 1 d . U . . .
O5 O 0.6043(2) 0.4432(2) 0.8818(2) 0.0393(16) Uani 1 1 d . U . . .
O6 O 0.6170(2) 0.3812(2) 0.8461(2) 0.0447(17) Uani 1 1 d . U . . .
O7 O 0.6198(2) 0.5079(2) 0.8113(2) 0.0388(16) Uani 1 1 d . U . . .
O8 O 0.5468(2) 0.5374(2) 0.80841(19) 0.0317(16) Uani 1 1 d . U . . .
O9 O 0.6851(3) 0.4989(3) 0.8460(3) 0.063(2) Uani 1 1 d . U . . .
O10 O 0.6648(3) 0.4298(3) 0.8476(3) 0.0563(19) Uani 1 1 d . U . . .
O11 O 0.7309(3) 0.4508(4) 0.7898(4) 0.078(3) Uani 1 1 d . U . D 1
O12 O 0.6807(3) 0.4247(3) 0.7835(3) 0.061(2) Uani 1 1 d . U . . .
O13 O 0.6326(3) 0.4642(3) 0.9659(3) 0.065(2) Uani 1 1 d . U . . .
O14 O 0.5488(2) 0.5049(2) 0.9352(2) 0.0393(18) Uani 1 1 d . U . . .
O15 O 0.6678(3) 0.5056(3) 0.7652(3) 0.0540(19) Uani 1 1 d . U . . .
O16 O 0.6384(3) 0.4747(3) 0.7292(3) 0.060(2) Uani 1 1 d . U . . .
O17 O 0.6546(3) 0.3605(3) 0.8973(3) 0.063(2) Uani 1 1 d . U . . .
O18 O 0.5597(2) 0.3438(2) 0.8467(2) 0.0418(17) Uani 1 1 d . U . . .
O19 O 0.5628(3) 0.3010(2) 0.7944(3) 0.050(2) Uani 1 1 d . U . . .
O20 O 0.6503(3) 0.3054(3) 0.8830(3) 0.073(2) Uani 1 1 d . U . A 1
O21 O 0.6144(3) 0.2835(3) 0.8072(3) 0.069(2) Uani 1 1 d . U . . .
O22 O 0.6183(3) 0.6270(3) 0.7716(3) 0.051(2) Uani 1 1 d . U . . .
O23 O 0.6167(2) 0.5723(2) 0.7867(2) 0.0442(19) Uani 1 1 d . U . . .
O24 O 0.5234(2) 0.5430(2) 0.75730(19) 0.0326(17) Uani 1 1 d . U . . .
O25 O 0.500000 0.500000 0.6981(10) 0.050(2) Uani 0.5 4 d S TU P . .
O26 O 0.6955(3) 0.4947(3) 0.9105(3) 0.066(2) Uani 1 1 d . U . . .
O27 O 0.7273(3) 0.4482(3) 0.9066(3) 0.074(2) Uani 1 1 d . U . C 1
O28 O 0.5946(15) 0.4148(16) 0.7064(14) 0.086(8) Uani 0.25 1 d . U P . .
O29 O 0.750000 0.3671(14) 0.8671(14) 0.074(5) Uani 0.25 2 d S TU P . .
O30 O 0.6654(12) 0.4536(13) 0.6543(12) 0.068(4) Uani 0.25 1 d . U P . .
O31 O 0.5757(2) 0.3856(2) 0.9066(2) 0.0456(19) Uani 1 1 d . U . . .
O32 O 0.6655(3) 0.5559(3) 0.9201(3) 0.062(2) Uani 1 1 d . U . . .
O33 O 0.7072(4) 0.2957(5) 0.9220(4) 0.079(3) Uani 0.75 1 d . U P E 2
O34 O 0.5458(6) 0.5617(6) 1.0027(7) 0.069(4) Uani 0.5 1 d . U P . 1
O35 O 0.6979(8) 0.3567(9) 0.9914(9) 0.103(7) Uani 0.5 1 d . U P C 1
O36 O 0.6836(14) 0.2136(15) 0.7934(13) 0.076(9) Uani 0.25 1 d . U P A 1
O37 O 0.7257(3) 0.4432(4) 0.7219(3) 0.080(2) Uani 1 1 d . U . B 1
O39 O 0.7028(8) 0.5469(9) 1.0263(7) 0.092(5) Uani 0.5 1 d . U P . 1
O40 O 0.750000 0.4673(6) 0.9673(6) 0.090(4) Uani 0.7 2 d S TU P F 2
O41 O 0.500000 0.500000 1.000000 0.035(4) Uani 1 8 d S TU P . 2
O42 O 0.7560(4) 0.5167(4) 0.7920(5) 0.079(4) Uani 0.75 1 d . U P G 2
O43 O 0.7046(10) 0.500000 0.7046(10) 0.0574(17) Uani 0.48(3) 2 d S TU P B 2
O44 O 0.6494(8) 0.250000 0.8506(8) 0.0601(19) Uani 0.56(2) 2 d S TU P A 2
O45 O 0.7059(4) 0.3895(4) 0.9394(5) 0.069(2) Uani 0.779(11) 1 d . U P C 2
O46 O 0.7191(5) 0.5396(6) 0.9617(5) 0.088(3) Uani 0.7 1 d . U P H 2
C1 C 0.59205(11) 0.45852(10) 0.78357(9) 0.035(3) Uani 1 1 d G . . . .
H1 H 0.598175 0.444180 0.764310 0.042 Uiso 1 1 calc R U . . .
C2 C 0.61007(11) 0.49320(11) 0.77940(9) 0.036(3) Uani 1 1 d G . . . .
H2 H 0.594123 0.508723 0.768486 0.043 Uiso 1 1 calc R U . . .
C3 C 0.64149(12) 0.49055(12) 0.75661(11) 0.046(3) Uani 1 1 d G . . . .
C4 C 0.60155(12) 0.49880(10) 0.90916(10) 0.034(2) Uani 1 1 d G . . . .
H4 H 0.612969 0.509008 0.928643 0.041 Uiso 1 1 calc R U . . .
C5 C 0.60157(11) 0.46040(10) 0.91333(9) 0.036(3) Uani 1 1 d G . . . .
H5 H 0.579986 0.453901 0.923642 0.043 Uiso 1 1 calc R U . . .
C6 C 0.63012(13) 0.45026(12) 0.93802(10) 0.052(4) Uani 1 1 d G . . . .
C7 C 0.56483(13) 0.51091(11) 0.90836(11) 0.031(2) Uani 1 1 d G . . . .
C8 C 0.70814(10) 0.47436(13) 0.85394(14) 0.060(4) Uani 1 1 d G . . . .
H8 H 0.730221 0.480982 0.844850 0.072 Uiso 1 1 calc R U . . .
C9 C 0.69889(9) 0.43882(12) 0.83993(13) 0.060(4) Uani 1 1 d G . . . .
H9 H 0.714004 0.422081 0.850205 0.072 Uiso 1 1 calc R U . . .
C10 C 0.70409(11) 0.43816(13) 0.80080(14) 0.060(4) Uani 1 1 d G . . . .
C11 C 0.62296(13) 0.34541(11) 0.84728(13) 0.054(4) Uani 1 1 d G . . . .
H11 H 0.636608 0.340015 0.827313 0.065 Uiso 1 1 calc R U . . .
C12 C 0.64426(13) 0.33677(12) 0.87717(14) 0.069(5) Uani 1 1 d G . . . .
C13 C 0.58984(18) 0.30056(13) 0.81287(16) 0.064(4) Uani 1 1 d G . . . .
C14 C 0.62356(15) 0.59650(15) 0.76768(14) 0.045(3) Uani 1 1 d G . . . .
C15 C 0.64029(17) 0.58753(16) 0.73329(15) 0.075(5) Uani 1 1 d G U . . .
H15A H 0.643657 0.563523 0.731946 0.112 Uiso 1 1 calc R U . . .
H15B H 0.625839 0.594697 0.715142 0.112 Uiso 1 1 calc R U . . .
H15C H 0.661709 0.598817 0.731515 0.112 Uiso 1 1 calc R U . . .
C16 C 0.53676(14) 0.55450(14) 0.78343(14) 0.030(2) Uani 1 1 d G . . . .
C17 C 0.71101(11) 0.47144(14) 0.89382(14) 0.078(6) Uani 1 1 d G . . . .
C18 C 0.58994(15) 0.32422(12) 0.84401(14) 0.048(3) Uani 1 1 d G . . . .
H18 H 0.589787 0.309181 0.863710 0.058 Uiso 1 1 calc R U . . .
C19 C 0.57387(14) 0.36202(12) 0.92591(13) 0.045(3) Uani 1 1 d G . . . .
C20 C 0.59213(15) 0.36504(14) 0.96017(14) 0.068(5) Uani 1 1 d G . . . .
H20A H 0.588667 0.344726 0.973003 0.103 Uiso 1 1 calc R U . . .
H20B H 0.615899 0.368279 0.956409 0.103 Uiso 1 1 calc R U . . .
H20C H 0.583224 0.383991 0.972445 0.103 Uiso 1 1 calc R U . . .


_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
Pr1 O6 2.471(9) 16_655 ?
Pr1 O18 2.476(8) 16_655 ?
Pr1 O3 2.520(8) . ?
Pr1 O8 2.535(8) . ?
Pr1 O4 2.556(8) 16_655 ?
Pr1 O23 2.570(9) . ?
Pr1 O2 2.590(8) . ?
Pr1 O31 2.608(9) 16_655 ?
Pr1 O7 2.681(9) . ?
Pr1 O5 2.683(9) 16_655 ?
Pr1 Cu6 3.385(2) 16_655 ?
Pr1 Cu3 3.3981(19) . ?
Cu1 O24 1.937(8) . ?
Cu1 O24 1.937(8) 2_665 ?
Cu1 O24 1.937(8) 15_565 ?
Cu1 O24 1.937(8) 16_655 ?
Cu1 O25 2.24(4) . ?
Cu1 K1 3.579(5) . ?
Cu2 O14 1.940(8) . ?
Cu2 O14 1.940(8) 2_665 ?
Cu2 O14 1.940(8) 16_655 ?
Cu2 O14 1.940(8) 15_565 ?
Cu2 O41 2.535(3) . ?
Cu2 K1 3.580(5) . ?
Cu3 O15 1.899(11) . ?
Cu3 O19 1.938(9) 16_655 ?
Cu3 O7 1.972(9) . ?
Cu3 O18 2.001(10) 16_655 ?
Cu3 O9 2.195(11) . ?
Cu3 Cu5 3.050(2) . ?
Cu4 O2 1.903(9) . ?
Cu4 O4 1.916(9) . ?
Cu4 O5 1.941(9) . ?
Cu4 O7 1.942(9) . ?
Cu5 O32 1.890(12) . ?
Cu5 O9 1.897(12) . ?
Cu5 O26 1.936(11) . ?
Cu5 O18 2.015(9) 16_655 ?
Cu5 O2 2.226(8) . ?
Cu5 K7 3.945(16) . ?
Cu6 O17 1.928(11) . ?
Cu6 O1 1.941(11) . ?
Cu6 O6 1.980(10) . ?
Cu6 O5 1.983(9) . ?
Cu6 O10 2.201(10) . ?
Cu6 O31 2.574(10) . ?
Cu6 Cu7 3.039(3) . ?
Cu6 K6 3.493(19) . ?
Cu7 O10 1.910(12) . ?
Cu7 O12 1.929(10) . ?
Cu7 O22 1.950(11) 15_565 ?
Cu7 O6 2.032(9) . ?
Cu7 O4 2.189(8) . ?
Cu7 K3 3.765(6) . ?
K1 O8 2.782(8) 2_665 ?
K1 O8 2.782(8) 15_565 ?
K1 O8 2.782(8) 16_655 ?
K1 O8 2.782(8) . ?
K1 O3 2.803(8) . ?
K1 O3 2.803(8) 16_655 ?
K1 O3 2.803(8) 2_665 ?
K1 O3 2.803(8) 15_565 ?
K2 O36 2.47(6) 48_656 ?
K2 O36 2.47(6) . ?
K2 O21 2.595(13) 48_656 ?
K2 O21 2.595(12) . ?
K2 O20 2.832(16) . ?
K2 O20 2.832(16) 48_656 ?
K3 O37 2.702(15) . ?
K3 O12 2.720(14) . ?
K3 O22 2.835(11) 15_565 ?
K3 O28 2.96(6) . ?
K3 O16 2.963(14) . ?
K3 O30 3.14(5) . ?
K3 K4 3.949(7) . ?
K4 O30 2.70(5) 22_565 ?
K4 O30 2.70(5) . ?
K4 O37 2.771(16) . ?
K4 O37 2.771(16) 22_565 ?
K4 O16 2.797(10) 22_565 ?
K4 O16 2.797(10) . ?
K4 O15 2.988(11) 22_565 ?
K4 O15 2.988(11) . ?
K4 C3 3.249(4) . ?
K4 C3 3.249(7) 22_565 ?
K5 O34 1.97(2) 15_565 ?
K5 O34 1.97(2) 13_557 ?
K5 O34 2.81(2) . ?
K5 O34 2.81(2) 4_567 ?
K5 O13 2.825(15) . ?
K5 O13 2.825(15) 4_567 ?
K5 O14 2.867(9) . ?
K5 O14 2.867(9) 4_567 ?
K5 K7 3.94(2) . ?
K5 K7 3.94(2) 4_567 ?
K5 K5 4.530(16) 14_667 ?
K5 K5 4.530(15) 13_557 ?
K6 O29 2.59(6) . ?
K6 O17 2.65(2) . ?
K6 O27 2.73(2) . ?
K6 O27 2.76(2) 42_645 ?
K6 O35 3.07(4) . ?
K6 O1 3.12(2) . ?
K6 K6 3.55(4) 42_645 ?
K7 K7 2.01(3) 4_567 ?
K7 O39 2.34(3) . ?
K7 O39 2.77(4) 4_567 ?
K7 O13 2.82(2) 4_567 ?
K7 O13 2.83(2) . ?
K7 O32 2.91(2) . ?
K7 O26 3.05(2) . ?
K7 C20 3.490(19) 16_655 ?
K7 C19 3.495(18) 16_655 ?
O1 C6 1.290(12) . ?
O2 C4 1.415(9) . ?
O3 C7 1.242(9) . ?
O4 C1 1.425(9) . ?
O5 C5 1.426(10) . ?
O6 C11 1.436(10) . ?
O7 C2 1.439(10) . ?
O8 C16 1.261(9) . ?
O9 C8 1.369(11) . ?
O10 C9 1.427(11) . ?
O11 C10 1.252(13) . ?
O12 C10 1.267(14) . ?
O13 C6 1.236(13) . ?
O14 C7 1.260(9) . ?
O15 C3 1.247(12) . ?
O16 C3 1.257(12) . ?
O17 C12 1.296(13) . ?
O18 C18 1.428(10) . ?
O19 C13 1.293(12) . ?
O20 C12 1.285(13) . ?
O21 C13 1.202(13) . ?
O22 C14 1.235(12) . ?
O23 C14 1.246(10) . ?
O24 C16 1.247(10) . ?
O26 C17 1.286(14) . ?
O27 C17 1.230(12) . ?
O31 C19 1.208(10) . ?
O32 C19 1.319(13) 16_655 ?
O34 O34 0.91(4) 13_557 ?
C1 C16 1.496(6) 15_565 ?
C1 C2 1.5545(11) . ?
C1 H1 0.9800 . ?
C2 C3 1.5387(11) . ?
C2 H2 0.9800 . ?
C4 C5 1.5273(11) . ?
C4 C7 1.5294(11) . ?
C4 H4 0.9800 . ?
C5 C6 1.5456(11) . ?
C5 H5 0.9800 . ?
C8 C9 1.5544(11) . ?
C8 C17 1.5850(11) . ?
C8 H8 0.9800 . ?
C9 C10 1.5613(11) . ?
C9 H9 0.9800 . ?
C11 C12 1.4909(11) . ?
C11 C18 1.5568(11) . ?
C11 H11 0.9800 . ?
C13 C18 1.5467(11) . ?
C14 C15 1.5533(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 H18 0.9800 . ?
C19 C20 1.5397(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
O6 Pr1 O18 66.2(3) 16_655 16_655 ?
O6 Pr1 O3 137.3(3) 16_655 . ?
O18 Pr1 O3 127.8(3) 16_655 . ?
O6 Pr1 O8 127.9(3) 16_655 . ?
O18 Pr1 O8 137.3(3) 16_655 . ?
O3 Pr1 O8 72.8(2) . . ?
O6 Pr1 O4 67.2(3) 16_655 16_655 ?
O18 Pr1 O4 123.9(3) 16_655 16_655 ?
O3 Pr1 O4 107.5(3) . 16_655 ?
O8 Pr1 O4 62.4(2) . 16_655 ?
O6 Pr1 O23 71.3(3) 16_655 . ?
O18 Pr1 O23 69.7(3) 16_655 . ?
O3 Pr1 O23 148.5(3) . . ?
O8 Pr1 O23 77.9(3) . . ?
O4 Pr1 O23 67.2(3) 16_655 . ?
O6 Pr1 O2 123.8(3) 16_655 . ?
O18 Pr1 O2 67.4(3) 16_655 . ?
O3 Pr1 O2 62.0(3) . . ?
O8 Pr1 O2 107.6(3) . . ?
O4 Pr1 O2 168.2(3) 16_655 . ?
O23 Pr1 O2 118.5(3) . . ?
O6 Pr1 O31 69.6(3) 16_655 16_655 ?
O18 Pr1 O31 71.0(3) 16_655 16_655 ?
O3 Pr1 O31 78.0(3) . 16_655 ?
O8 Pr1 O31 148.7(3) . 16_655 ?
O4 Pr1 O31 118.1(3) 16_655 16_655 ?
O23 Pr1 O31 132.8(3) . 16_655 ?
O2 Pr1 O31 66.6(3) . 16_655 ?
O6 Pr1 O7 123.0(3) 16_655 . ?
O18 Pr1 O7 67.5(3) 16_655 . ?
O3 Pr1 O7 97.6(3) . . ?
O8 Pr1 O7 73.3(3) . . ?
O4 Pr1 O7 117.9(3) 16_655 . ?
O23 Pr1 O7 62.6(3) . . ?
O2 Pr1 O7 61.3(3) . . ?
O31 Pr1 O7 122.3(3) 16_655 . ?
O6 Pr1 O5 67.6(3) 16_655 16_655 ?
O18 Pr1 O5 122.5(3) 16_655 16_655 ?
O3 Pr1 O5 73.0(3) . 16_655 ?
O8 Pr1 O5 98.3(3) . 16_655 ?
O4 Pr1 O5 61.7(3) 16_655 16_655 ?
O23 Pr1 O5 123.2(3) . 16_655 ?
O2 Pr1 O5 116.5(3) . 16_655 ?
O31 Pr1 O5 62.0(3) 16_655 16_655 ?
O7 Pr1 O5 169.1(3) . 16_655 ?
O6 Pr1 Cu6 35.3(2) 16_655 16_655 ?
O18 Pr1 Cu6 88.1(2) 16_655 16_655 ?
O3 Pr1 Cu6 101.98(19) . 16_655 ?
O8 Pr1 Cu6 127.55(19) . 16_655 ?
O4 Pr1 Cu6 70.61(19) 16_655 16_655 ?
O23 Pr1 Cu6 104.8(2) . 16_655 ?
O2 Pr1 Cu6 115.4(2) . 16_655 ?
O31 Pr1 Cu6 48.8(2) 16_655 16_655 ?
O7 Pr1 Cu6 154.96(19) . 16_655 ?
O5 Pr1 Cu6 35.84(19) 16_655 16_655 ?
O6 Pr1 Cu3 88.8(2) 16_655 . ?
O18 Pr1 Cu3 35.7(2) 16_655 . ?
O3 Pr1 Cu3 126.75(19) . . ?
O8 Pr1 Cu3 101.71(19) . . ?
O4 Pr1 Cu3 116.3(2) 16_655 . ?
O23 Pr1 Cu3 49.2(2) . . ?
O2 Pr1 Cu3 70.52(19) . . ?
O31 Pr1 Cu3 104.6(2) 16_655 . ?
O7 Pr1 Cu3 35.44(19) . . ?
O5 Pr1 Cu3 155.46(19) 16_655 . ?
Cu6 Pr1 Cu3 119.66(5) 16_655 . ?
O24 Cu1 O24 174.2(5) . 2_665 ?
O24 Cu1 O24 89.85(3) . 15_565 ?
O24 Cu1 O24 89.86(3) 2_665 15_565 ?
O24 Cu1 O24 89.86(3) . 16_655 ?
O24 Cu1 O24 89.86(3) 2_665 16_655 ?
O24 Cu1 O24 174.2(5) 15_565 16_655 ?
O24 Cu1 O25 92.9(2) . . ?
O24 Cu1 O25 92.9(2) 2_665 . ?
O24 Cu1 O25 92.9(2) 15_565 . ?
O24 Cu1 O25 92.9(2) 16_655 . ?
O24 Cu1 K1 87.1(2) . . ?
O24 Cu1 K1 87.1(2) 2_665 . ?
O24 Cu1 K1 87.1(2) 15_565 . ?
O24 Cu1 K1 87.1(2) 16_655 . ?
O25 Cu1 K1 180.0 . . ?
O14 Cu2 O14 178.5(5) . 2_665 ?
O14 Cu2 O14 89.989(9) . 16_655 ?
O14 Cu2 O14 89.990(8) 2_665 16_655 ?
O14 Cu2 O14 89.991(8) . 15_565 ?
O14 Cu2 O14 89.990(9) 2_665 15_565 ?
O14 Cu2 O14 178.5(5) 16_655 15_565 ?
O14 Cu2 O41 90.8(2) . . ?
O14 Cu2 O41 90.8(2) 2_665 . ?
O14 Cu2 O41 90.8(2) 16_655 . ?
O14 Cu2 O41 90.8(2) 15_565 . ?
O14 Cu2 K1 89.2(2) . . ?
O14 Cu2 K1 89.2(2) 2_665 . ?
O14 Cu2 K1 89.2(2) 16_655 . ?
O14 Cu2 K1 89.2(2) 15_565 . ?
O41 Cu2 K1 180.0 . . ?
O15 Cu3 O19 94.8(4) . 16_655 ?
O15 Cu3 O7 85.7(4) . . ?
O19 Cu3 O7 163.8(4) 16_655 . ?
O15 Cu3 O18 174.9(4) . 16_655 ?
O19 Cu3 O18 85.6(4) 16_655 16_655 ?
O7 Cu3 O18 92.5(3) . 16_655 ?
O15 Cu3 O9 106.1(5) . . ?
O19 Cu3 O9 105.5(5) 16_655 . ?
O7 Cu3 O9 89.8(4) . . ?
O18 Cu3 O9 78.6(4) 16_655 . ?
O15 Cu3 Cu5 143.8(3) . . ?
O19 Cu3 Cu5 101.1(3) 16_655 . ?
O7 Cu3 Cu5 87.7(3) . . ?
O18 Cu3 Cu5 40.7(3) 16_655 . ?
O9 Cu3 Cu5 38.2(3) . . ?
O15 Cu3 Pr1 130.0(3) . . ?
O19 Cu3 Pr1 118.5(3) 16_655 . ?
O7 Cu3 Pr1 52.0(3) . . ?
O18 Cu3 Pr1 46.2(2) 16_655 . ?
O9 Cu3 Pr1 99.8(3) . . ?
Cu5 Cu3 Pr1 68.59(5) . . ?
O2 Cu4 O4 157.9(4) . . ?
O2 Cu4 O5 87.7(4) . . ?
O4 Cu4 O5 88.4(4) . . ?
O2 Cu4 O7 88.7(4) . . ?
O4 Cu4 O7 88.2(4) . . ?
O5 Cu4 O7 161.6(4) . . ?
O2 Cu4 Pr1 45.0(2) . . ?
O4 Cu4 Pr1 121.3(2) . . ?
O5 Cu4 Pr1 120.5(3) . . ?
O7 Cu4 Pr1 48.0(3) . . ?
O2 Cu4 Pr1 122.2(3) . 15_565 ?
O4 Cu4 Pr1 44.0(2) . 15_565 ?
O5 Cu4 Pr1 48.0(3) . 15_565 ?
O7 Cu4 Pr1 121.1(3) . 15_565 ?
Pr1 Cu4 Pr1 121.44(5) . 15_565 ?
O32 Cu5 O9 170.9(5) . . ?
O32 Cu5 O26 90.8(5) . . ?
O9 Cu5 O26 84.9(5) . . ?
O32 Cu5 O18 97.1(4) . 16_655 ?
O9 Cu5 O18 85.7(4) . 16_655 ?
O26 Cu5 O18 166.8(5) . 16_655 ?
O32 Cu5 O2 96.8(4) . . ?
O9 Cu5 O2 92.1(4) . . ?
O26 Cu5 O2 106.7(4) . . ?
O18 Cu5 O2 83.0(3) 16_655 . ?
O32 Cu5 Cu3 137.5(4) . . ?
O9 Cu5 Cu3 45.7(3) . . ?
O26 Cu5 Cu3 130.5(4) . . ?
O18 Cu5 Cu3 40.4(3) 16_655 . ?
O2 Cu5 Cu3 82.1(2) . . ?
O32 Cu5 K7 44.2(4) . . ?
O9 Cu5 K7 133.4(4) . . ?
O26 Cu5 K7 49.0(5) . . ?
O18 Cu5 K7 140.9(4) 16_655 . ?
O2 Cu5 K7 94.8(3) . . ?
Cu3 Cu5 K7 176.5(3) . . ?
O17 Cu6 O1 94.9(5) . . ?
O17 Cu6 O6 85.2(4) . . ?
O1 Cu6 O6 174.3(4) . . ?
O17 Cu6 O5 164.9(4) . . ?
O1 Cu6 O5 85.5(4) . . ?
O6 Cu6 O5 92.9(4) . . ?
O17 Cu6 O10 110.5(5) . . ?
O1 Cu6 O10 105.1(5) . . ?
O6 Cu6 O10 80.1(4) . . ?
O5 Cu6 O10 83.8(4) . . ?
O17 Cu6 O31 92.9(4) . . ?
O1 Cu6 O31 96.3(4) . . ?
O6 Cu6 O31 78.0(4) . . ?
O5 Cu6 O31 72.1(3) . . ?
O10 Cu6 O31 146.2(3) . . ?
O17 Cu6 Cu7 100.7(4) . . ?
O1 Cu6 Cu7 143.8(3) . . ?
O6 Cu6 Cu7 41.4(3) . . ?
O5 Cu6 Cu7 87.4(3) . . ?
O10 Cu6 Cu7 38.7(3) . . ?
O31 Cu6 Cu7 115.1(2) . . ?
O17 Cu6 Pr1 118.8(4) . 15_565 ?
O1 Cu6 Pr1 129.8(3) . 15_565 ?
O6 Cu6 Pr1 46.2(3) . 15_565 ?
O5 Cu6 Pr1 52.4(3) . 15_565 ?
O10 Cu6 Pr1 96.9(3) . 15_565 ?
O31 Cu6 Pr1 49.7(2) . 15_565 ?
Cu7 Cu6 Pr1 68.76(5) . 15_565 ?
O17 Cu6 K6 48.6(5) . . ?
O1 Cu6 K6 62.6(5) . . ?
O6 Cu6 K6 120.8(4) . . ?
O5 Cu6 K6 141.4(5) . . ?
O10 Cu6 K6 84.3(4) . . ?
O31 Cu6 K6 129.1(4) . . ?
Cu7 Cu6 K6 105.3(4) . . ?
Pr1 Cu6 K6 166.0(4) 15_565 . ?
O10 Cu7 O12 86.0(5) . . ?
O10 Cu7 O22 176.4(4) . 15_565 ?
O12 Cu7 O22 90.7(5) . 15_565 ?
O10 Cu7 O6 86.3(4) . . ?
O12 Cu7 O6 165.2(5) . . ?
O22 Cu7 O6 96.5(4) 15_565 . ?
O10 Cu7 O4 87.1(4) . . ?
O12 Cu7 O4 109.8(4) . . ?
O22 Cu7 O4 95.5(4) 15_565 . ?
O6 Cu7 O4 82.4(3) . . ?
O10 Cu7 Cu6 46.2(3) . . ?
O12 Cu7 Cu6 131.0(4) . . ?
O22 Cu7 Cu6 136.6(3) 15_565 . ?
O6 Cu7 Cu6 40.1(3) . . ?
O4 Cu7 Cu6 82.3(2) . . ?
O10 Cu7 K3 129.5(3) . . ?
O12 Cu7 K3 43.7(4) . . ?
O22 Cu7 K3 47.4(3) 15_565 . ?
O6 Cu7 K3 143.5(3) . . ?
O4 Cu7 K3 103.6(3) . . ?
Cu6 Cu7 K3 173.00(13) . . ?
O8 K1 O8 74.00(17) 2_665 15_565 ?
O8 K1 O8 74.00(17) 2_665 16_655 ?
O8 K1 O8 116.7(4) 15_565 16_655 ?
O8 K1 O8 116.7(4) 2_665 . ?
O8 K1 O8 74.00(17) 15_565 . ?
O8 K1 O8 74.00(17) 16_655 . ?
O8 K1 O3 169.1(2) 2_665 . ?
O8 K1 O3 96.8(2) 15_565 . ?
O8 K1 O3 116.1(2) 16_655 . ?
O8 K1 O3 64.9(2) . . ?
O8 K1 O3 116.1(2) 2_665 16_655 ?
O8 K1 O3 169.1(2) 15_565 16_655 ?
O8 K1 O3 64.9(2) 16_655 16_655 ?
O8 K1 O3 96.8(2) . 16_655 ?
O3 K1 O3 73.58(16) . 16_655 ?
O8 K1 O3 64.9(2) 2_665 2_665 ?
O8 K1 O3 116.1(2) 15_565 2_665 ?
O8 K1 O3 96.8(2) 16_655 2_665 ?
O8 K1 O3 169.1(2) . 2_665 ?
O3 K1 O3 115.8(4) . 2_665 ?
O3 K1 O3 73.58(16) 16_655 2_665 ?
O8 K1 O3 96.8(2) 2_665 15_565 ?
O8 K1 O3 64.9(2) 15_565 15_565 ?
O8 K1 O3 169.1(2) 16_655 15_565 ?
O8 K1 O3 116.1(2) . 15_565 ?
O3 K1 O3 73.58(16) . 15_565 ?
O3 K1 O3 115.8(3) 16_655 15_565 ?
O3 K1 O3 73.58(16) 2_665 15_565 ?
O8 K1 Cu1 58.33(18) 2_665 . ?
O8 K1 Cu1 58.33(18) 15_565 . ?
O8 K1 Cu1 58.33(18) 16_655 . ?
O8 K1 Cu1 58.33(18) . . ?
O3 K1 Cu1 122.12(18) . . ?
O3 K1 Cu1 122.12(17) 16_655 . ?
O3 K1 Cu1 122.12(18) 2_665 . ?
O3 K1 Cu1 122.12(17) 15_565 . ?
O8 K1 Cu2 121.67(18) 2_665 . ?
O8 K1 Cu2 121.67(18) 15_565 . ?
O8 K1 Cu2 121.67(18) 16_655 . ?
O8 K1 Cu2 121.67(18) . . ?
O3 K1 Cu2 57.88(18) . . ?
O3 K1 Cu2 57.88(17) 16_655 . ?
O3 K1 Cu2 57.88(18) 2_665 . ?
O3 K1 Cu2 57.88(17) 15_565 . ?
Cu1 K1 Cu2 180.0 . . ?
O8 K1 Pr1 32.55(16) 2_665 2_665 ?
O8 K1 Pr1 95.33(17) 15_565 2_665 ?
O8 K1 Pr1 85.07(17) 16_655 2_665 ?
O8 K1 Pr1 148.2(2) . 2_665 ?
O3 K1 Pr1 146.9(2) . 2_665 ?
O3 K1 Pr1 95.60(17) 16_655 2_665 ?
O3 K1 Pr1 32.39(16) 2_665 2_665 ?
O3 K1 Pr1 84.00(17) 15_565 2_665 ?
Cu1 K1 Pr1 90.38(6) . 2_665 ?
Cu2 K1 Pr1 89.62(6) . 2_665 ?
O8 K1 Pr1 95.33(17) 2_665 16_655 ?
O8 K1 Pr1 148.2(2) 15_565 16_655 ?
O8 K1 Pr1 32.55(16) 16_655 16_655 ?
O8 K1 Pr1 85.08(17) . 16_655 ?
O3 K1 Pr1 95.60(17) . 16_655 ?
O3 K1 Pr1 32.39(15) 16_655 16_655 ?
O3 K1 Pr1 84.00(17) 2_665 16_655 ?
O3 K1 Pr1 146.9(2) 15_565 16_655 ?
Cu1 K1 Pr1 90.38(6) . 16_655 ?
Cu2 K1 Pr1 89.62(6) . 16_655 ?
Pr1 K1 Pr1 89.997(1) 2_665 16_655 ?
O36 K2 O36 79(3) 48_656 . ?
O36 K2 O21 101.7(12) 48_656 48_656 ?
O36 K2 O21 92.7(12) . 48_656 ?
O36 K2 O21 92.7(12) 48_656 . ?
O36 K2 O21 101.7(12) . . ?
O21 K2 O21 161.3(9) 48_656 . ?
O36 K2 O20 83.1(13) 48_656 . ?
O36 K2 O20 162.5(14) . . ?
O21 K2 O20 91.7(5) 48_656 . ?
O21 K2 O20 78.2(4) . . ?
O36 K2 O20 162.5(14) 48_656 48_656 ?
O36 K2 O20 83.1(13) . 48_656 ?
O21 K2 O20 78.2(4) 48_656 48_656 ?
O21 K2 O20 91.7(5) . 48_656 ?
O20 K2 O20 114.3(8) . 48_656 ?
O37 K3 O12 69.8(4) . . ?
O37 K3 O22 129.1(4) . 15_565 ?
O12 K3 O22 59.5(3) . 15_565 ?
O37 K3 O28 141.2(13) . . ?
O12 K3 O28 107.7(11) . . ?
O22 K3 O28 66.1(12) 15_565 . ?
O37 K3 O16 80.9(4) . . ?
O12 K3 O16 72.4(4) . . ?
O22 K3 O16 89.0(3) 15_565 . ?
O28 K3 O16 62.5(12) . . ?
O37 K3 O30 75.8(9) . . ?
O12 K3 O30 128.0(10) . . ?
O22 K3 O30 141.8(9) 15_565 . ?
O28 K3 O30 77.0(14) . . ?
O16 K3 O30 64.5(9) . . ?
O37 K3 Cu7 99.2(3) . . ?
O12 K3 Cu7 29.4(2) . . ?
O22 K3 Cu7 30.4(2) 15_565 . ?
O28 K3 Cu7 85.1(11) . . ?
O16 K3 Cu7 76.6(2) . . ?
O30 K3 Cu7 141.1(9) . . ?
O37 K3 K4 44.5(4) . . ?
O12 K3 K4 85.9(3) . . ?
O22 K3 K4 130.8(3) 15_565 . ?
O28 K3 K4 97.2(12) . . ?
O16 K3 K4 45.0(2) . . ?
O30 K3 K4 42.9(10) . . ?
Cu7 K3 K4 107.5(2) . . ?
O30 K4 O30 87(2) 22_565 . ?
O30 K4 O37 168.1(12) 22_565 . ?
O30 K4 O37 82.4(11) . . ?
O30 K4 O37 82.4(11) 22_565 22_565 ?
O30 K4 O37 168.1(12) . 22_565 ?
O37 K4 O37 108.5(7) . 22_565 ?
O30 K4 O16 72.7(10) 22_565 22_565 ?
O30 K4 O16 88.8(10) . 22_565 ?
O37 K4 O16 112.6(4) . 22_565 ?
O37 K4 O16 82.7(4) 22_565 22_565 ?
O30 K4 O16 88.8(10) 22_565 . ?
O30 K4 O16 72.7(10) . . ?
O37 K4 O16 82.7(4) . . ?
O37 K4 O16 112.6(4) 22_565 . ?
O16 K4 O16 154.6(7) 22_565 . ?
O30 K4 O15 116.7(10) 22_565 22_565 ?
O30 K4 O15 98.0(10) . 22_565 ?
O37 K4 O15 70.6(4) . 22_565 ?
O37 K4 O15 81.8(4) 22_565 22_565 ?
O16 K4 O15 44.7(3) 22_565 22_565 ?
O16 K4 O15 152.8(4) . 22_565 ?
O30 K4 O15 98.0(10) 22_565 . ?
O30 K4 O15 116.7(10) . . ?
O37 K4 O15 81.9(4) . . ?
O37 K4 O15 70.6(4) 22_565 . ?
O16 K4 O15 152.8(4) 22_565 . ?
O16 K4 O15 44.7(3) . . ?
O15 K4 O15 132.1(6) 22_565 . ?
O30 K4 C3 90.9(9) 22_565 . ?
O30 K4 C3 95.1(10) . . ?
O37 K4 C3 84.4(3) . . ?
O37 K4 C3 90.7(3) 22_565 . ?
O16 K4 C3 163.0(4) 22_565 . ?
O16 K4 C3 22.4(3) . . ?
O15 K4 C3 149.8(5) 22_565 . ?
O15 K4 C3 22.6(2) . . ?
O30 K4 C3 95.1(10) 22_565 22_565 ?
O30 K4 C3 90.9(10) . 22_565 ?
O37 K4 C3 90.7(4) . 22_565 ?
O37 K4 C3 84.4(3) 22_565 22_565 ?
O16 K4 C3 22.4(3) 22_565 22_565 ?
O16 K4 C3 163.0(4) . 22_565 ?
O15 K4 C3 22.6(3) 22_565 22_565 ?
O15 K4 C3 149.8(5) . 22_565 ?
C3 K4 C3 171.7(5) . 22_565 ?
O30 K4 K3 125.2(11) 22_565 . ?
O30 K4 K3 52.4(10) . . ?
O37 K4 K3 43.1(3) . . ?
O37 K4 K3 139.2(4) 22_565 . ?
O16 K4 K3 130.7(3) 22_565 . ?
O16 K4 K3 48.5(3) . . ?
O15 K4 K3 105.3(3) 22_565 . ?
O15 K4 K3 75.8(2) . . ?
C3 K4 K3 62.71(12) . . ?
C3 K4 K3 117.51(18) 22_565 . ?
O30 K4 K3 52.4(10) 22_565 22_565 ?
O30 K4 K3 125.2(11) . 22_565 ?
O37 K4 K3 139.2(4) . 22_565 ?
O37 K4 K3 43.1(3) 22_565 22_565 ?
O16 K4 K3 48.5(3) 22_565 22_565 ?
O16 K4 K3 130.7(3) . 22_565 ?
O15 K4 K3 75.8(2) 22_565 22_565 ?
O15 K4 K3 105.3(3) . 22_565 ?
C3 K4 K3 117.51(12) . 22_565 ?
C3 K4 K3 62.71(19) 22_565 22_565 ?
K3 K4 K3 177.3(5) . 22_565 ?
O34 K5 O34 134.2(15) 15_565 13_557 ?
O34 K5 O34 127.1(13) 15_565 . ?
O34 K5 O34 8.6(9) 13_557 . ?
O34 K5 O34 8.6(9) 15_565 4_567 ?
O34 K5 O34 127.1(13) 13_557 4_567 ?
O34 K5 O34 120.5(11) . 4_567 ?
O34 K5 O13 81.1(8) 15_565 . ?
O34 K5 O13 135.7(8) 13_557 . ?
O34 K5 O13 144.1(6) . . ?
O34 K5 O13 84.6(6) 4_567 . ?
O34 K5 O13 135.7(8) 15_565 4_567 ?
O34 K5 O13 81.1(8) 13_557 4_567 ?
O34 K5 O13 84.6(6) . 4_567 ?
O34 K5 O13 144.1(6) 4_567 4_567 ?
O13 K5 O13 87.6(6) . 4_567 ?
O34 K5 O14 86.4(8) 15_565 . ?
O34 K5 O14 73.5(8) 13_557 . ?
O34 K5 O14 75.8(6) . . ?
O34 K5 O14 78.7(6) 4_567 . ?
O13 K5 O14 85.9(3) . . ?
O13 K5 O14 135.5(3) 4_567 . ?
O34 K5 O14 73.5(8) 15_565 4_567 ?
O34 K5 O14 86.4(8) 13_557 4_567 ?
O34 K5 O14 78.7(6) . 4_567 ?
O34 K5 O14 75.8(6) 4_567 4_567 ?
O13 K5 O14 135.5(3) . 4_567 ?
O13 K5 O14 85.9(3) 4_567 4_567 ?
O14 K5 O14 127.2(5) . 4_567 ?
O34 K5 K7 123.3(8) 15_565 . ?
O34 K5 K7 101.7(8) 13_557 . ?
O34 K5 K7 109.4(6) . . ?
O34 K5 K7 128.8(6) 4_567 . ?
O13 K5 K7 45.9(4) . . ?
O13 K5 K7 45.6(4) 4_567 . ?
O14 K5 K7 104.7(3) . . ?
O14 K5 K7 127.3(4) 4_567 . ?
O34 K5 K7 101.7(8) 15_565 4_567 ?
O34 K5 K7 123.3(8) 13_557 4_567 ?
O34 K5 K7 128.8(6) . 4_567 ?
O34 K5 K7 109.4(6) 4_567 4_567 ?
O13 K5 K7 45.6(4) . 4_567 ?
O13 K5 K7 45.9(4) 4_567 4_567 ?
O14 K5 K7 127.3(4) . 4_567 ?
O14 K5 K7 104.7(3) 4_567 4_567 ?
K7 K5 K7 29.6(5) . 4_567 ?
O34 K5 K5 22.3(8) 15_565 14_667 ?
O34 K5 K5 112.1(8) 13_557 14_667 ?
O34 K5 K5 105.2(5) . 14_667 ?
O34 K5 K5 15.4(5) 4_567 14_667 ?
O13 K5 K5 99.0(3) . 14_667 ?
O13 K5 K5 149.8(2) 4_567 14_667 ?
O14 K5 K5 74.6(2) . 14_667 ?
O14 K5 K5 68.8(2) 4_567 14_667 ?
K7 K5 K5 144.0(3) . 14_667 ?
K7 K5 K5 123.9(3) 4_567 14_667 ?
O34 K5 K5 112.1(8) 15_565 13_557 ?
O34 K5 K5 22.3(8) 13_557 13_557 ?
O34 K5 K5 15.4(5) . 13_557 ?
O34 K5 K5 105.2(5) 4_567 13_557 ?
O13 K5 K5 149.8(2) . 13_557 ?
O13 K5 K5 99.0(3) 4_567 13_557 ?
O14 K5 K5 68.8(2) . 13_557 ?
O14 K5 K5 74.6(2) 4_567 13_557 ?
K7 K5 K5 123.9(3) . 13_557 ?
K7 K5 K5 144.0(3) 4_567 13_557 ?
K5 K5 K5 90.002(1) 14_667 13_557 ?
O29 K6 O17 98.5(13) . . ?
O29 K6 O27 87.5(12) . . ?
O17 K6 O27 114.4(8) . . ?
O29 K6 O27 86.8(12) . 42_645 ?
O17 K6 O27 174.7(11) . 42_645 ?
O27 K6 O27 64.7(6) . 42_645 ?
O29 K6 O35 141.7(11) . . ?
O17 K6 O35 91.3(9) . . ?
O27 K6 O35 121.8(11) . . ?
O27 K6 O35 85.0(9) 42_645 . ?
O29 K6 O1 132.4(8) . . ?
O17 K6 O1 58.6(5) . . ?
O27 K6 O1 69.9(6) . . ?
O27 K6 O1 117.0(8) 42_645 . ?
O35 K6 O1 84.0(9) . . ?
O29 K6 Cu6 104.4(8) . . ?
O17 K6 Cu6 33.1(3) . . ?
O27 K6 Cu6 81.9(5) . . ?
O27 K6 Cu6 144.5(8) 42_645 . ?
O35 K6 Cu6 103.9(9) . . ?
O1 K6 Cu6 33.5(3) . . ?
O29 K6 K6 46.6(13) . 42_645 ?
O17 K6 K6 134.7(9) . 42_645 ?
O27 K6 K6 50.1(6) . 42_645 ?
O27 K6 K6 49.3(6) 42_645 42_645 ?
O35 K6 K6 133.9(10) . 42_645 ?
O1 K6 K6 118.9(8) . 42_645 ?
Cu6 K6 K6 116.9(8) . 42_645 ?
K7 K7 O39 78.6(12) 4_567 . ?
K7 K7 O39 55.9(10) 4_567 4_567 ?
O39 K7 O39 112.6(13) . 4_567 ?
K7 K7 O13 69.4(7) 4_567 4_567 ?
O39 K7 O13 65.8(9) . 4_567 ?
O39 K7 O13 123.2(9) 4_567 4_567 ?
K7 K7 O13 68.8(8) 4_567 . ?
O39 K7 O13 143.8(11) . . ?
O39 K7 O13 60.8(8) 4_567 . ?
O13 K7 O13 87.7(7) 4_567 . ?
K7 K7 O32 164.6(11) 4_567 . ?
O39 K7 O32 116.5(11) . . ?
O39 K7 O32 116.3(9) 4_567 . ?
O13 K7 O32 112.6(7) 4_567 . ?
O13 K7 O32 95.9(6) . . ?
K7 K7 O26 117.1(12) 4_567 . ?
O39 K7 O26 138.0(10) . . ?
O39 K7 O26 62.1(8) 4_567 . ?
O13 K7 O26 154.8(7) 4_567 . ?
O13 K7 O26 73.7(5) . . ?
O32 K7 O26 54.4(4) . . ?
K7 K7 C20 139.6(9) 4_567 16_655 ?
O39 K7 C20 88.6(10) . 16_655 ?
O39 K7 C20 157.8(8) 4_567 16_655 ?
O13 K7 C20 70.4(5) 4_567 16_655 ?
O13 K7 C20 106.1(5) . 16_655 ?
O32 K7 C20 43.9(4) . 16_655 ?
O26 K7 C20 98.1(5) . 16_655 ?
K7 K7 C19 153.6(3) 4_567 16_655 ?
O39 K7 C19 110.8(11) . 16_655 ?
O39 K7 C19 132.6(8) 4_567 16_655 ?
O13 K7 C19 91.4(5) 4_567 16_655 ?
O13 K7 C19 93.3(5) . 16_655 ?
O32 K7 C19 21.3(3) . 16_655 ?
O26 K7 C19 73.2(4) . 16_655 ?
C20 K7 C19 25.47(13) 16_655 16_655 ?
K7 K7 K5 75.2(3) 4_567 . ?
O39 K7 K5 111.5(9) . . ?
O39 K7 K5 102.1(8) 4_567 . ?
O13 K7 K5 45.8(4) 4_567 . ?
O13 K7 K5 45.8(4) . . ?
O32 K7 K5 95.2(5) . . ?
O26 K7 K5 110.2(5) . . ?
C20 K7 K5 74.4(3) 16_655 . ?
C19 K7 K5 78.4(3) 16_655 . ?
K7 K7 Cu5 141.1(12) 4_567 . ?
O39 K7 Cu5 136.8(10) . . ?
O39 K7 Cu5 89.6(7) 4_567 . ?
O13 K7 Cu5 132.2(6) 4_567 . ?
O13 K7 Cu5 79.2(4) . . ?
O32 K7 Cu5 27.0(3) . . ?
O26 K7 Cu5 28.6(3) . . ?
C20 K7 Cu5 69.6(3) 16_655 . ?
C19 K7 Cu5 44.6(2) 16_655 . ?
K5 K7 Cu5 98.2(4) . . ?
C6 O1 Cu6 114.3(6) . . ?
C6 O1 K6 157.9(8) . . ?
Cu6 O1 K6 83.8(5) . . ?
C4 O2 Cu4 111.8(5) . . ?
C4 O2 Cu5 119.0(5) . . ?
Cu4 O2 Cu5 104.2(4) . . ?
C4 O2 Pr1 117.9(5) . . ?
Cu4 O2 Pr1 103.6(3) . . ?
Cu5 O2 Pr1 98.1(3) . . ?
C7 O3 Pr1 120.8(5) . . ?
C7 O3 K1 120.8(5) . . ?
Pr1 O3 K1 111.0(3) . . ?
C1 O4 Cu4 112.0(5) . . ?
C1 O4 Cu7 118.5(5) . . ?
Cu4 O4 Cu7 101.7(4) . . ?
C1 O4 Pr1 117.9(5) . 15_565 ?
Cu4 O4 Pr1 104.6(3) . 15_565 ?
Cu7 O4 Pr1 99.9(3) . 15_565 ?
C5 O5 Cu4 110.8(6) . . ?
C5 O5 Cu6 109.4(5) . . ?
Cu4 O5 Cu6 111.6(4) . . ?
C5 O5 Pr1 132.0(5) . 15_565 ?
Cu4 O5 Pr1 99.5(3) . 15_565 ?
Cu6 O5 Pr1 91.8(3) . 15_565 ?
C11 O6 Cu6 111.1(6) . . ?
C11 O6 Cu7 114.2(6) . . ?
Cu6 O6 Cu7 98.5(4) . . ?
C11 O6 Pr1 123.3(6) . 15_565 ?
Cu6 O6 Pr1 98.4(4) . 15_565 ?
Cu7 O6 Pr1 107.4(4) . 15_565 ?
C2 O7 Cu4 110.4(5) . . ?
C2 O7 Cu3 109.0(5) . . ?
Cu4 O7 Cu3 113.5(4) . . ?
C2 O7 Pr1 131.0(5) . . ?
Cu4 O7 Pr1 99.4(3) . . ?
Cu3 O7 Pr1 92.5(3) . . ?
C16 O8 Pr1 120.1(5) . . ?
C16 O8 K1 119.2(5) . . ?
Pr1 O8 K1 111.3(3) . . ?
C8 O9 Cu5 115.3(7) . . ?
C8 O9 Cu3 146.0(8) . . ?
Cu5 O9 Cu3 96.1(5) . . ?
C9 O10 Cu7 110.7(7) . . ?
C9 O10 Cu6 140.5(7) . . ?
Cu7 O10 Cu6 95.1(4) . . ?
C10 O12 Cu7 113.5(7) . . ?
C10 O12 K3 139.1(7) . . ?
Cu7 O12 K3 106.9(5) . . ?
C6 O13 K7 144.9(9) . 4_567 ?
C6 O13 K5 126.4(8) . . ?
K7 O13 K5 88.5(5) 4_567 . ?
C6 O13 K7 125.5(9) . . ?
K7 O13 K7 41.8(7) 4_567 . ?
K5 O13 K7 88.3(5) . . ?
C7 O14 Cu2 122.0(6) . . ?
C7 O14 K5 122.9(6) . . ?
Cu2 O14 K5 115.1(4) . . ?
C3 O15 Cu3 114.2(6) . . ?
C3 O15 K4 90.5(6) . . ?
Cu3 O15 K4 149.1(5) . . ?
C3 O16 K4 99.4(7) . . ?
C3 O16 K3 122.7(8) . . ?
K4 O16 K3 86.5(3) . . ?
C12 O17 Cu6 112.7(7) . . ?
C12 O17 K6 135.7(9) . . ?
Cu6 O17 K6 98.3(6) . . ?
C18 O18 Cu3 109.7(6) . 15_565 ?
C18 O18 Cu5 115.3(6) . 15_565 ?
Cu3 O18 Cu5 98.8(4) 15_565 15_565 ?
C18 O18 Pr1 122.8(6) . 15_565 ?
Cu3 O18 Pr1 98.2(3) 15_565 15_565 ?
Cu5 O18 Pr1 108.0(4) 15_565 15_565 ?
C13 O19 Cu3 114.7(6) . 15_565 ?
C12 O20 K2 131.7(9) . . ?
C13 O21 K2 140.5(10) . . ?
C14 O22 Cu7 122.2(6) . 16_655 ?
C14 O22 K3 121.7(7) . 16_655 ?
Cu7 O22 K3 102.2(4) 16_655 16_655 ?
C14 O23 Pr1 141.0(7) . . ?
C16 O24 Cu1 124.3(6) . . ?
C17 O26 Cu5 114.3(8) . . ?
C17 O26 K7 143.1(8) . . ?
Cu5 O26 K7 102.4(6) . . ?
C17 O27 K6 134.2(10) . . ?
C17 O27 K6 126.7(10) . 42_645 ?
K6 O27 K6 80.7(9) . 42_645 ?
K6 O29 K6 87(3) 42_645 . ?
K4 O30 K3 84.7(13) . . ?
C19 O31 Cu6 117.7(6) . . ?
C19 O31 Pr1 144.0(7) . 15_565 ?
Cu6 O31 Pr1 81.6(3) . 15_565 ?
C19 O32 Cu5 124.7(7) 16_655 . ?
C19 O32 K7 105.4(8) 16_655 . ?
Cu5 O32 K7 108.9(6) . . ?
O34 O34 K5 153(2) 13_557 13_557 ?
O34 O34 K5 18.8(18) 13_557 . ?
K5 O34 K5 142.3(13) 13_557 . ?
K3 O37 K4 92.4(5) . . ?
K7 O39 K7 45.5(9) . 4_567 ?
O4 C1 C16 111.1(4) . 15_565 ?
O4 C1 C2 110.5(4) . . ?
C16 C1 C2 110.1(2) 15_565 . ?
O4 C1 H1 108.3 . . ?
C16 C1 H1 108.3 15_565 . ?
C2 C1 H1 108.3 . . ?
O7 C2 C3 109.0(4) . . ?
O7 C2 C1 112.7(4) . . ?
C3 C2 C1 111.9 . . ?
O7 C2 H2 107.7 . . ?
C3 C2 H2 107.7 . . ?
C1 C2 H2 107.7 . . ?
O15 C3 O16 123.6(7) . . ?
O15 C3 C2 118.8(5) . . ?
O16 C3 C2 117.5(5) . . ?
O15 C3 K4 66.9(5) . . ?
O16 C3 K4 58.2(5) . . ?
C2 C3 K4 163.1(2) . . ?
O2 C4 C5 112.0(4) . . ?
O2 C4 C7 109.7(4) . . ?
C5 C4 C7 108.3 . . ?
O2 C4 H4 108.9 . . ?
C5 C4 H4 108.9 . . ?
C7 C4 H4 108.9 . . ?
O5 C5 C4 112.3(4) . . ?
O5 C5 C6 111.9(4) . . ?
C4 C5 C6 109.0 . . ?
O5 C5 H5 107.8 . . ?
C4 C5 H5 107.8 . . ?
C6 C5 H5 107.8 . . ?
O13 C6 O1 123.1(8) . . ?
O13 C6 C5 120.3(6) . . ?
O1 C6 C5 116.3(5) . . ?
O3 C7 O14 126.8(7) . . ?
O3 C7 C4 119.5(4) . . ?
O14 C7 C4 113.7(5) . . ?
O9 C8 C9 113.7(6) . . ?
O9 C8 C17 109.1(5) . . ?
C9 C8 C17 107.8 . . ?
O9 C8 H8 108.7 . . ?
C9 C8 H8 108.7 . . ?
C17 C8 H8 108.7 . . ?
O10 C9 C8 111.9(5) . . ?
O10 C9 C10 109.3(5) . . ?
C8 C9 C10 109.7 . . ?
O10 C9 H9 108.6 . . ?
C8 C9 H9 108.6 . . ?
C10 C9 H9 108.6 . . ?
O11 C10 O12 126.7(9) . . ?
O11 C10 C9 116.8(7) . . ?
O12 C10 C9 116.5(5) . . ?
O6 C11 C12 110.2(4) . . ?
O6 C11 C18 112.9(4) . . ?
C12 C11 C18 114.6 . . ?
O6 C11 H11 106.1 . . ?
C12 C11 H11 106.1 . . ?
C18 C11 H11 106.1 . . ?
O20 C12 O17 122.0(9) . . ?
O20 C12 C11 117.9(7) . . ?
O17 C12 C11 120.0(5) . . ?
O21 C13 O19 124.7(9) . . ?
O21 C13 C18 119.0(7) . . ?
O19 C13 C18 116.3(5) . . ?
O22 C14 O23 129.7(8) . . ?
O22 C14 C15 113.9(5) . . ?
O23 C14 C15 116.4(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O24 C16 O8 125.9(7) . . ?
O24 C16 C1 114.7(4) . 16_655 ?
O8 C16 C1 119.4(6) . 16_655 ?
O27 C17 O26 124.9(9) . . ?
O27 C17 C8 120.0(7) . . ?
O26 C17 C8 115.0(5) . . ?
O18 C18 C13 112.7(4) . . ?
O18 C18 C11 113.7(4) . . ?
C13 C18 C11 113.2 . . ?
O18 C18 H18 105.4 . . ?
C13 C18 H18 105.4 . . ?
C11 C18 H18 105.4 . . ?
O31 C19 O32 124.0(8) . 15_565 ?
O31 C19 C20 117.9(5) . . ?
O32 C19 C20 118.1(5) 15_565 . ?
O31 C19 K7 141.4(6) . 15_565 ?
O32 C19 K7 53.3(6) 15_565 15_565 ?
C20 C19 K7 77.1(3) . 15_565 ?
C19 C20 K7 77.4(3) . 15_565 ?
C19 C20 H20A 109.5 . . ?
K7 C20 H20A 49.4 15_565 . ?
C19 C20 H20B 109.5 . . ?
K7 C20 H20B 158.0 15_565 . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
K7 C20 H20C 86.6 15_565 . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         1.576
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.147



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

data_2_a_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1906790'
loop_
_audit_author_name
_audit_author_address
'Feng Xu'
;Hunan University
China
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H52 Cu22 K9 Nd4 O133'
_chemical_formula_weight         5467.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
K K 0.2009 0.2494 '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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           211
_space_group_name_H-M_alt        'I 4 3 2'
_space_group_name_Hall           'I 4 2 3'

_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'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'

_cell_length_a                   39.498(2)
_cell_length_b                   39.498(2)
_cell_length_c                   39.498(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     61621(9)
_cell_formula_units_Z            12
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2876
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      23.99

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_F_000             31740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    3.495
_shelx_estimated_absorpt_T_min   0.475
_shelx_estimated_absorpt_T_max   0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4749
_exptl_absorpt_correction_T_max  0.5562
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            269691
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.188
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10075
_reflns_number_gt                9707
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0792P)²+297.6723P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(2)
_chemical_absolute_configuration r
_refine_ls_number_reflns         10075
_refine_ls_number_parameters     647
_refine_ls_number_restraints     822
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1200
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.003
_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
Nd1 Nd 0.59355(2) 0.55990(2) 0.84590(2) 0.02720(12) Uani 1 1 d . . . . .
Cu1 Cu 0.500000 0.500000 0.75446(5) 0.0274(4) Uani 1 4 d S T P . .
Cu2 Cu 0.500000 0.500000 0.93597(4) 0.0250(4) Uani 1 4 d S T P . .
Cu3 Cu 0.66352(3) 0.53078(3) 0.80561(3) 0.0365(3) Uani 1 1 d . . . . .
Cu4 Cu 0.61944(3) 0.47383(3) 0.84644(3) 0.0297(2) Uani 1 1 d . . . . .
Cu5 Cu 0.67147(3) 0.52711(3) 0.88239(3) 0.0406(3) Uani 1 1 d . . . . .
Cu6 Cu 0.63496(3) 0.40418(3) 0.88689(3) 0.0411(3) Uani 1 1 d . . . . .
Cu7 Cu 0.64475(3) 0.40610(3) 0.81060(3) 0.0423(3) Uani 1 1 d . . . . .
K1 K 0.500000 0.500000 0.84534(8) 0.0252(6) Uani 1 4 d S TU P . .
K2 K 0.6595(2) 0.250000 0.8405(2) 0.069(2) Uani 0.5 2 d S TU P A 1
K3 K 0.66773(13) 0.40579(15) 0.71815(12) 0.0803(14) Uani 0.7 1 d . U P B 1
K4 K 0.69779(17) 0.500000 0.69779(17) 0.071(2) Uani 0.6 2 d S TU P B 1
K5 K 0.5803(2) 0.500000 1.000000 0.0665(18) Uani 0.56 2 d S TU P . 1
K6 K 0.7056(4) 0.3922(5) 0.9440(5) 0.080(3) Uani 0.22 1 d . U P C 1
K7 K 0.6763(3) 0.5175(4) 0.9818(3) 0.071(3) Uani 0.25 1 d . U P . 1
O1 O 0.64821(19) 0.4249(2) 0.9290(2) 0.0493(16) Uani 1 1 d . U . . .
O2 O 0.61827(15) 0.50932(15) 0.87883(15) 0.0310(12) Uani 1 1 d . U . . .
O3 O 0.55380(14) 0.52657(14) 0.88262(13) 0.0264(11) Uani 1 1 d . U . . .
O4 O 0.60292(15) 0.44218(15) 0.81370(15) 0.0315(12) Uani 1 1 d . U . . .
O5 O 0.60390(15) 0.44336(15) 0.88160(15) 0.0316(12) Uani 1 1 d . U . . .
O6 O 0.61710(17) 0.38133(16) 0.84553(17) 0.0380(13) Uani 1 1 d . U . . .
O7 O 0.61967(15) 0.50775(16) 0.81100(15) 0.0312(12) Uani 1 1 d . U . . .
O8 O 0.54715(14) 0.53725(14) 0.80860(14) 0.0263(11) Uani 1 1 d . U . . .
O9 O 0.6852(2) 0.4993(2) 0.8458(2) 0.0595(18) Uani 1 1 d . U . . .
O10 O 0.66521(19) 0.4298(2) 0.8473(2) 0.0520(17) Uani 1 1 d . U . . .
O11 O 0.7307(2) 0.4508(3) 0.7891(3) 0.075(3) Uani 1 1 d . U . . .
O12 O 0.6810(2) 0.4251(2) 0.7835(2) 0.0581(19) Uani 1 1 d . U . . .
O13 O 0.6319(3) 0.4640(2) 0.9659(2) 0.064(2) Uani 1 1 d . U . . .
O14 O 0.54895(15) 0.50573(16) 0.93538(14) 0.0325(12) Uani 1 1 d . U . . .
O15 O 0.66779(17) 0.5058(2) 0.76495(19) 0.0469(16) Uani 1 1 d . U . . .
O16 O 0.6381(2) 0.4742(2) 0.7290(2) 0.062(2) Uani 1 1 d . U . . .
O17 O 0.6544(2) 0.3608(2) 0.8972(2) 0.0582(19) Uani 1 1 d . U . . .
O18 O 0.55993(16) 0.34411(15) 0.84679(17) 0.0354(13) Uani 1 1 d . U . . .
O19 O 0.5633(2) 0.30144(18) 0.7941(2) 0.0495(18) Uani 1 1 d . U . . .
O20 O 0.6505(3) 0.3059(2) 0.8832(3) 0.072(2) Uani 1 1 d . U . A 1
O21 O 0.6151(3) 0.2843(2) 0.8066(3) 0.070(2) Uani 1 1 d . U . . .
O22 O 0.61852(18) 0.62675(18) 0.77165(18) 0.0441(15) Uani 1 1 d . U . D 1
O23 O 0.61650(17) 0.57243(18) 0.78664(17) 0.0391(14) Uani 1 1 d . U . . .
O24 O 0.52381(15) 0.54272(14) 0.75705(13) 0.0274(12) Uani 1 1 d . U . . .
O25 O 0.500000 0.500000 0.6968(7) 0.0441(15) Uani 0.5 4 d S TU P . .
O26 O 0.6952(2) 0.4948(2) 0.9107(2) 0.0589(18) Uani 1 1 d . U . . .
O27 O 0.7266(3) 0.4481(3) 0.9066(3) 0.078(2) Uani 1 1 d . U . C 1
O28 O 0.5946(14) 0.4123(15) 0.7113(13) 0.082(7) Uani 0.2 1 d . U P E 2
O29 O 0.750000 0.3654(12) 0.8654(12) 0.084(10) Uani 0.25 2 d S TU P . .
O30 O 0.6652(10) 0.4525(12) 0.6519(10) 0.076(5) Uani 0.25 1 d . U P . .
O31 O 0.57596(17) 0.38593(16) 0.90622(17) 0.0387(14) Uani 1 1 d . U . . .
O32 O 0.66551(19) 0.5565(2) 0.9202(2) 0.0516(18) Uani 1 1 d . U . . .
O33 O 0.7076(3) 0.2927(4) 0.9210(4) 0.081(3) Uani 0.75 1 d . U P F 2
O34 O 0.5453(5) 0.5628(5) 1.0033(5) 0.065(4) Uani 0.5 1 d . U P . .
O35 O 0.7002(6) 0.3556(8) 0.9897(9) 0.120(8) Uani 0.5 1 d . U P . .
O36 O 0.6868(13) 0.2190(11) 0.7921(11) 0.103(10) Uani 0.3 1 d . U P A -1
O37 O 0.7255(3) 0.4423(3) 0.7210(3) 0.094(3) Uani 1 1 d . U . B -1
O38 O 0.7201(4) 0.5435(7) 0.9605(4) 0.084(5) Uani 0.5 1 d . U P . -1
O39 O 0.7025(6) 0.5469(8) 1.0269(5) 0.095(6) Uani 0.5 1 d . U P G 2
O40 O 0.750000 0.4685(4) 0.9685(4) 0.122(5) Uani 1 2 d S TU P H 1
O41 O 0.500000 0.500000 1.000000 0.031(3) Uani 1 8 d S TU P . 1
O42 O 0.7561(4) 0.5180(3) 0.7939(5) 0.056(4) Uani 0.5 1 d . U P I 1
O43 O 0.6897(10) 0.500000 0.6897(10) 0.071(2) Uani 0.4 2 d S TU P J 2
O44 O 0.6436(6) 0.250000 0.8564(6) 0.069(2) Uani 0.5 2 d S TU P K 2
O45 O 0.7110(4) 0.3843(4) 0.9266(4) 0.080(3) Uani 0.78 1 d . U P L 2
C1 C 0.5919(2) 0.4581(2) 0.7837(2) 0.0321(18) Uani 1 1 d . . . . .
H1 H 0.598096 0.443615 0.764521 0.038 Uiso 1 1 calc R U . . .
C2 C 0.6103(2) 0.4930(2) 0.7792(2) 0.0314(18) Uani 1 1 d . . . . .
H2 H 0.594266 0.508425 0.768190 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6413(2) 0.4900(3) 0.7560(2) 0.042(2) Uani 1 1 d . . . . .
C4 C 0.6012(2) 0.4997(2) 0.9083(2) 0.0314(17) Uani 1 1 d . . . . .
H4 H 0.612678 0.510064 0.927655 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6013(2) 0.4604(2) 0.9134(2) 0.0307(18) Uani 1 1 d . . . . .
H5 H 0.579498 0.454192 0.923514 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6295(3) 0.4495(3) 0.9385(3) 0.046(2) Uani 1 1 d . . . . .
C7 C 0.5646(2) 0.5119(2) 0.90794(19) 0.0256(15) Uani 1 1 d . . . . .
C8 C 0.7087(2) 0.4737(3) 0.8547(3) 0.053(3) Uani 1 1 d . . . . .
C9 C 0.6992(3) 0.4391(3) 0.8403(3) 0.056(3) Uani 1 1 d . . . . .
H9 H 0.714216 0.422017 0.850185 0.067 Uiso 1 1 calc R U . . .
C10 C 0.7039(3) 0.4388(3) 0.8009(3) 0.053(3) Uani 1 1 d . . . . .
C11 C 0.6231(2) 0.3462(3) 0.8466(3) 0.043(2) Uani 1 1 d . . . . .
H11 H 0.636832 0.340436 0.826821 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6440(3) 0.3368(4) 0.8786(4) 0.064(3) Uani 1 1 d . . . . .
C13 C 0.5901(3) 0.3011(3) 0.8129(3) 0.053(3) Uani 1 1 d . . . . .
C14 C 0.6227(2) 0.5965(3) 0.7666(3) 0.041(2) Uani 1 1 d . . . . .
C15 C 0.6384(4) 0.5860(4) 0.7331(3) 0.077(5) Uani 1 1 d . . . . .
H15A H 0.640330 0.561831 0.732236 0.116 Uiso 1 1 calc R U . . .
H15B H 0.624367 0.593704 0.714785 0.116 Uiso 1 1 calc R U . . .
H15C H 0.660510 0.595986 0.731025 0.116 Uiso 1 1 calc R U . . .
C16 C 0.5374(2) 0.5543(2) 0.7835(2) 0.0269(16) Uani 1 1 d . . . . .
C17 C 0.7104(3) 0.4709(4) 0.8933(4) 0.066(4) Uani 1 1 d . . . . .
C18 C 0.5898(2) 0.3247(2) 0.8447(3) 0.041(2) Uani 1 1 d . . . . .
H18 H 0.589957 0.309772 0.864472 0.049 Uiso 1 1 calc R U . . .
C19 C 0.5737(3) 0.3626(3) 0.9259(3) 0.042(2) Uani 1 1 d . . . . .
C20 C 0.5919(4) 0.3644(3) 0.9600(3) 0.063(3) Uani 1 1 d . . . . .
H20A H 0.587655 0.344069 0.972569 0.095 Uiso 1 1 calc R U . . .
H20B H 0.615810 0.366837 0.956315 0.095 Uiso 1 1 calc R U . . .
H20C H 0.583673 0.383558 0.972529 0.095 Uiso 1 1 calc R U . . .


_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
Nd1 O18 2.463(6) 16_655 ?
Nd1 O6 2.468(6) 16_655 ?
Nd1 O3 2.510(5) . ?
Nd1 O8 2.516(5) . ?
Nd1 O4 2.549(6) 16_655 ?
Nd1 O23 2.558(6) . ?
Nd1 O2 2.576(6) . ?
Nd1 O31 2.595(6) 16_655 ?
Nd1 O5 2.671(6) 16_655 ?
Nd1 O7 2.685(6) . ?
Nd1 Cu6 3.3794(13) 16_655 ?
Nd1 Cu3 3.3901(12) . ?
Cu1 O24 1.934(6) 2_665 ?
Cu1 O24 1.934(6) 15_565 ?
Cu1 O24 1.934(6) 16_655 ?
Cu1 O24 1.934(6) . ?
Cu1 O25 2.28(3) . ?
Cu1 K1 3.589(4) . ?
Cu2 O14 1.947(6) 2_665 ?
Cu2 O14 1.947(6) 16_655 ?
Cu2 O14 1.947(6) 15_565 ?
Cu2 O14 1.947(6) . ?
Cu2 O41 2.5289(18) . ?
Cu2 K1 3.580(4) . ?
Cu3 O15 1.892(8) . ?
Cu3 O19 1.942(7) 16_655 ?
Cu3 O7 1.968(6) . ?
Cu3 O18 2.015(7) 16_655 ?
Cu3 O9 2.191(8) . ?
Cu3 Cu5 3.0522(17) . ?
Cu4 O2 1.898(6) . ?
Cu4 O4 1.913(7) . ?
Cu4 O5 1.938(6) . ?
Cu4 O7 1.938(6) . ?
Cu5 O9 1.895(9) . ?
Cu5 O32 1.907(9) . ?
Cu5 O26 1.941(8) . ?
Cu5 O18 2.009(6) 16_655 ?
Cu5 O2 2.220(6) . ?
Cu5 K7 3.950(13) . ?
Cu6 O17 1.922(8) . ?
Cu6 O1 1.927(8) . ?
Cu6 O5 1.986(6) . ?
Cu6 O6 1.995(7) . ?
Cu6 O10 2.213(8) . ?
Cu6 O31 2.556(7) . ?
Cu6 Cu7 3.0393(18) . ?
Cu6 K6 3.618(15) . ?
Cu7 O10 1.906(9) . ?
Cu7 O12 1.939(8) . ?
Cu7 O22 1.954(7) 15_565 ?
Cu7 O6 2.013(7) . ?
Cu7 O4 2.185(6) . ?
Cu7 K3 3.763(4) . ?
K1 O8 2.782(6) 2_665 ?
K1 O8 2.782(6) 15_565 ?
K1 O8 2.782(6) 16_655 ?
K1 O8 2.782(6) . ?
K1 O3 2.790(6) 16_655 ?
K1 O3 2.790(6) 2_665 ?
K1 O3 2.790(6) 15_565 ?
K1 O3 2.790(6) . ?
K2 O36 2.51(5) . ?
K2 O21 2.590(9) 48_656 ?
K2 O21 2.590(9) . ?
K2 O20 2.800(12) . ?
K2 O20 2.800(12) 48_656 ?
K3 O37 2.702(13) . ?
K3 O12 2.742(10) . ?
K3 O22 2.830(8) 15_565 ?
K3 O16 2.976(11) . ?
K3 O30 3.20(4) . ?
K3 K4 3.988(6) . ?
K4 O37 2.688(15) . ?
K4 O16 2.849(8) 22_565 ?
K4 O16 2.850(8) . ?
K4 O30 2.91(4) 22_565 ?
K4 O30 2.91(5) . ?
K4 O15 2.914(7) 22_565 ?
K4 O15 2.914(7) . ?
K4 C3 3.229(9) 22_565 ?
K4 C3 3.229(9) . ?
K5 O34 1.923(17) 15_565 ?
K5 O34 1.923(17) 13_557 ?
K5 O13 2.825(12) 4_567 ?
K5 O13 2.825(12) . ?
K5 O34 2.841(18) . ?
K5 O34 2.841(18) 4_567 ?
K5 O14 2.845(7) 4_567 ?
K5 O14 2.845(7) . ?
K5 O41 3.171(9) . ?
K5 K7 3.923(16) 4_567 ?
K5 K7 3.923(16) . ?
K5 K5 4.484(13) 14_667 ?
K6 O35 2.32(4) . ?
K6 O1 2.674(16) . ?
K6 O27 2.74(2) 42_645 ?
K6 O27 2.78(2) . ?
K6 O17 3.01(2) . ?
K6 C17 3.49(2) 42_645 ?
K6 O29 3.72(6) . ?
K6 K6 4.55(4) 42_645 ?
K6 K7 4.76(3) 4_567 ?
K7 K7 1.99(3) 4_567 ?
K7 O38 2.18(3) . ?
K7 O13 2.807(16) 4_567 ?
K7 O13 2.817(17) . ?
K7 O32 2.913(16) . ?
K7 O26 3.040(16) . ?
K7 C20 3.46(2) 16_655 ?
K7 C19 3.490(17) 16_655 ?
O1 C6 1.278(13) . ?
O2 C4 1.397(10) . ?
O3 C7 1.233(10) . ?
O4 C1 1.411(10) . ?
O5 C5 1.431(11) . ?
O6 C11 1.408(12) . ?
O7 C2 1.436(11) . ?
O8 C16 1.261(10) . ?
O9 C8 1.417(13) . ?
O10 C9 1.418(13) . ?
O11 C10 1.248(14) . ?
O12 C10 1.260(16) . ?
O13 C6 1.228(14) . ?
O14 C7 1.272(10) . ?
O15 C3 1.269(13) . ?
O16 C3 1.243(13) . ?
O17 C12 1.268(17) . ?
O18 C18 1.411(11) . ?
O19 C13 1.292(15) . ?
O20 C12 1.261(16) . ?
O21 C13 1.217(14) . ?
O22 C14 1.221(13) . ?
O23 C14 1.262(12) . ?
O24 C16 1.260(10) . ?
O26 C17 1.310(17) . ?
O27 C17 1.225(16) . ?
O31 C19 1.209(12) . ?
O32 C19 1.319(14) 16_655 ?
O34 O34 1.01(3) 13_557 ?
C1 C16 1.495(12) 15_565 ?
C1 C2 1.565(12) . ?
C1 H1 0.9800 . ?
C2 C3 1.534(12) . ?
C2 H2 0.9800 . ?
C4 C7 1.523(12) . ?
C4 C5 1.562(12) . ?
C4 H4 0.9800 . ?
C5 C6 1.551(12) . ?
C5 H5 0.9800 . ?
C8 C9 1.529(19) . ?
C8 C17 1.529(19) . ?
C9 C10 1.569(18) . ?
C9 H9 0.9800 . ?
C11 C12 1.552(16) . ?
C11 C18 1.566(15) . ?
C11 H11 0.9800 . ?
C13 C18 1.562(15) . ?
C14 C15 1.521(16) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 H18 0.9800 . ?
C19 C20 1.529(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
O18 Nd1 O6 66.3(2) 16_655 16_655 ?
O18 Nd1 O3 128.1(2) 16_655 . ?
O6 Nd1 O3 137.3(2) 16_655 . ?
O18 Nd1 O8 137.5(2) 16_655 . ?
O6 Nd1 O8 127.95(19) 16_655 . ?
O3 Nd1 O8 72.32(17) . . ?
O18 Nd1 O4 124.1(2) 16_655 16_655 ?
O6 Nd1 O4 67.0(2) 16_655 16_655 ?
O3 Nd1 O4 106.95(19) . 16_655 ?
O8 Nd1 O4 62.71(18) . 16_655 ?
O18 Nd1 O23 70.0(2) 16_655 . ?
O6 Nd1 O23 71.0(2) 16_655 . ?
O3 Nd1 O23 148.4(2) . . ?
O8 Nd1 O23 77.9(2) . . ?
O4 Nd1 O23 67.1(2) 16_655 . ?
O18 Nd1 O2 67.30(19) 16_655 . ?
O6 Nd1 O2 124.1(2) 16_655 . ?
O3 Nd1 O2 62.52(18) . . ?
O8 Nd1 O2 107.22(18) . . ?
O4 Nd1 O2 168.18(18) 16_655 . ?
O23 Nd1 O2 118.5(2) . . ?
O18 Nd1 O31 71.0(2) 16_655 16_655 ?
O6 Nd1 O31 69.9(2) 16_655 16_655 ?
O3 Nd1 O31 78.06(19) . 16_655 ?
O8 Nd1 O31 148.43(19) . 16_655 ?
O4 Nd1 O31 117.9(2) 16_655 16_655 ?
O23 Nd1 O31 133.0(2) . 16_655 ?
O2 Nd1 O31 66.9(2) . 16_655 ?
O18 Nd1 O5 122.5(2) 16_655 16_655 ?
O6 Nd1 O5 68.1(2) 16_655 16_655 ?
O3 Nd1 O5 72.23(18) . 16_655 ?
O8 Nd1 O5 98.23(18) . 16_655 ?
O4 Nd1 O5 61.80(19) 16_655 16_655 ?
O23 Nd1 O5 123.4(2) . 16_655 ?
O2 Nd1 O5 116.42(19) . 16_655 ?
O31 Nd1 O5 61.8(2) 16_655 16_655 ?
O18 Nd1 O7 67.9(2) 16_655 . ?
O6 Nd1 O7 123.0(2) 16_655 . ?
O3 Nd1 O7 97.74(18) . . ?
O8 Nd1 O7 72.93(18) . . ?
O4 Nd1 O7 117.91(19) 16_655 . ?
O23 Nd1 O7 62.8(2) . . ?
O2 Nd1 O7 61.22(19) . . ?
O31 Nd1 O7 122.6(2) 16_655 . ?
O5 Nd1 O7 168.54(18) 16_655 . ?
O18 Nd1 Cu6 88.06(15) 16_655 16_655 ?
O6 Nd1 Cu6 35.80(16) 16_655 16_655 ?
O3 Nd1 Cu6 101.52(13) . 16_655 ?
O8 Nd1 Cu6 127.73(13) . 16_655 ?
O4 Nd1 Cu6 70.66(14) 16_655 16_655 ?
O23 Nd1 Cu6 105.03(16) . 16_655 ?
O2 Nd1 Cu6 115.37(14) . 16_655 ?
O31 Nd1 Cu6 48.51(15) 16_655 16_655 ?
O5 Nd1 Cu6 35.96(13) 16_655 16_655 ?
O7 Nd1 Cu6 155.36(13) . 16_655 ?
O18 Nd1 Cu3 36.08(16) 16_655 . ?
O6 Nd1 Cu3 88.86(16) 16_655 . ?
O3 Nd1 Cu3 127.10(13) . . ?
O8 Nd1 Cu3 101.44(13) . . ?
O4 Nd1 Cu3 116.32(14) 16_655 . ?
O23 Nd1 Cu3 49.26(16) . . ?
O2 Nd1 Cu3 70.42(14) . . ?
O31 Nd1 Cu3 105.02(15) 16_655 . ?
O5 Nd1 Cu3 155.99(13) 16_655 . ?
O7 Nd1 Cu3 35.45(13) . . ?
Cu6 Nd1 Cu3 120.06(3) 16_655 . ?
O24 Cu1 O24 89.840(19) 2_665 15_565 ?
O24 Cu1 O24 89.840(19) 2_665 16_655 ?
O24 Cu1 O24 173.9(3) 15_565 16_655 ?
O24 Cu1 O24 173.9(3) 2_665 . ?
O24 Cu1 O24 89.84(2) 15_565 . ?
O24 Cu1 O24 89.836(19) 16_655 . ?
O24 Cu1 O25 93.03(17) 2_665 . ?
O24 Cu1 O25 93.03(17) 15_565 . ?
O24 Cu1 O25 93.03(17) 16_655 . ?
O24 Cu1 O25 93.03(17) . . ?
O24 Cu1 K1 86.97(17) 2_665 . ?
O24 Cu1 K1 86.97(17) 15_565 . ?
O24 Cu1 K1 86.97(17) 16_655 . ?
O24 Cu1 K1 86.97(17) . . ?
O25 Cu1 K1 180.0 . . ?
O14 Cu2 O14 89.992(5) 2_665 16_655 ?
O14 Cu2 O14 89.992(6) 2_665 15_565 ?
O14 Cu2 O14 178.6(3) 16_655 15_565 ?
O14 Cu2 O14 178.6(3) 2_665 . ?
O14 Cu2 O14 89.989(6) 16_655 . ?
O14 Cu2 O14 89.994(6) 15_565 . ?
O14 Cu2 O41 90.69(17) 2_665 . ?
O14 Cu2 O41 90.69(17) 16_655 . ?
O14 Cu2 O41 90.69(17) 15_565 . ?
O14 Cu2 O41 90.69(17) . . ?
O14 Cu2 K1 89.31(17) 2_665 . ?
O14 Cu2 K1 89.31(17) 16_655 . ?
O14 Cu2 K1 89.31(17) 15_565 . ?
O14 Cu2 K1 89.31(17) . . ?
O41 Cu2 K1 180.0 . . ?
O15 Cu3 O19 94.7(3) . 16_655 ?
O15 Cu3 O7 85.9(3) . . ?
O19 Cu3 O7 163.4(3) 16_655 . ?
O15 Cu3 O18 174.9(3) . 16_655 ?
O19 Cu3 O18 85.3(3) 16_655 16_655 ?
O7 Cu3 O18 92.6(2) . 16_655 ?
O15 Cu3 O9 106.5(3) . . ?
O19 Cu3 O9 105.4(4) 16_655 . ?
O7 Cu3 O9 90.2(3) . . ?
O18 Cu3 O9 78.3(3) 16_655 . ?
O15 Cu3 Cu5 144.0(2) . . ?
O19 Cu3 Cu5 101.0(3) 16_655 . ?
O7 Cu3 Cu5 87.78(18) . . ?
O18 Cu3 Cu5 40.59(18) 16_655 . ?
O9 Cu3 Cu5 38.1(2) . . ?
O15 Cu3 Nd1 130.4(2) . . ?
O19 Cu3 Nd1 117.8(2) 16_655 . ?
O7 Cu3 Nd1 52.31(18) . . ?
O18 Cu3 Nd1 46.01(17) 16_655 . ?
O9 Cu3 Nd1 99.8(2) . . ?
Cu5 Cu3 Nd1 68.51(3) . . ?
O2 Cu4 O4 158.4(3) . . ?
O2 Cu4 O5 88.2(3) . . ?
O4 Cu4 O5 88.3(3) . . ?
O2 Cu4 O7 88.7(2) . . ?
O4 Cu4 O7 88.0(3) . . ?
O5 Cu4 O7 161.6(3) . . ?
O2 Cu4 Nd1 44.77(17) . . ?
O4 Cu4 Nd1 121.56(18) . . ?
O5 Cu4 Nd1 120.53(18) . . ?
O7 Cu4 Nd1 48.31(18) . . ?
O2 Cu4 Nd1 122.77(18) . 15_565 ?
O4 Cu4 Nd1 43.99(17) . 15_565 ?
O5 Cu4 Nd1 47.85(19) . 15_565 ?
O7 Cu4 Nd1 121.12(18) . 15_565 ?
Nd1 Cu4 Nd1 121.79(3) . 15_565 ?
O9 Cu5 O32 170.5(4) . . ?
O9 Cu5 O26 85.4(4) . . ?
O32 Cu5 O26 90.5(4) . . ?
O9 Cu5 O18 85.9(3) . 16_655 ?
O32 Cu5 O18 96.7(3) . 16_655 ?
O26 Cu5 O18 167.6(3) . 16_655 ?
O9 Cu5 O2 92.2(3) . . ?
O32 Cu5 O2 97.2(3) . . ?
O26 Cu5 O2 106.6(3) . . ?
O18 Cu5 O2 82.5(2) 16_655 . ?
O9 Cu5 Cu3 45.5(2) . . ?
O32 Cu5 Cu3 137.4(2) . . ?
O26 Cu5 Cu3 130.9(3) . . ?
O18 Cu5 Cu3 40.75(19) 16_655 . ?
O2 Cu5 Cu3 81.65(16) . . ?
O9 Cu5 K7 133.5(3) . . ?
O32 Cu5 K7 44.5(3) . . ?
O26 Cu5 K7 48.7(3) . . ?
O18 Cu5 K7 140.6(3) 16_655 . ?
O2 Cu5 K7 94.5(2) . . ?
Cu3 Cu5 K7 175.8(2) . . ?
O17 Cu6 O1 95.1(4) . . ?
O17 Cu6 O5 164.6(3) . . ?
O1 Cu6 O5 85.8(3) . . ?
O17 Cu6 O6 84.9(3) . . ?
O1 Cu6 O6 174.4(3) . . ?
O5 Cu6 O6 92.7(3) . . ?
O17 Cu6 O10 110.0(3) . . ?
O1 Cu6 O10 105.6(3) . . ?
O5 Cu6 O10 84.4(3) . . ?
O6 Cu6 O10 79.6(3) . . ?
O17 Cu6 O31 92.8(3) . . ?
O1 Cu6 O31 96.3(3) . . ?
O5 Cu6 O31 71.8(2) . . ?
O6 Cu6 O31 78.1(3) . . ?
O10 Cu6 O31 146.3(3) . . ?
O17 Cu6 Cu7 100.4(3) . . ?
O1 Cu6 Cu7 144.2(3) . . ?
O5 Cu6 Cu7 87.41(18) . . ?
O6 Cu6 Cu7 40.92(19) . . ?
O10 Cu6 Cu7 38.7(2) . . ?
O31 Cu6 Cu7 114.78(16) . . ?
O17 Cu6 Nd1 118.4(3) . 15_565 ?
O1 Cu6 Nd1 129.8(2) . 15_565 ?
O5 Cu6 Nd1 52.18(19) . 15_565 ?
O6 Cu6 Nd1 46.33(18) . 15_565 ?
O10 Cu6 Nd1 97.1(2) . 15_565 ?
O31 Cu6 Nd1 49.51(15) . 15_565 ?
Cu7 Cu6 Nd1 68.64(3) . 15_565 ?
O17 Cu6 K6 56.2(4) . . ?
O1 Cu6 K6 46.2(4) . . ?
O5 Cu6 K6 130.1(4) . . ?
O6 Cu6 K6 136.4(4) . . ?
O10 Cu6 K6 94.8(4) . . ?
O31 Cu6 K6 118.6(4) . . ?
Cu7 Cu6 K6 121.6(3) . . ?
Nd1 Cu6 K6 168.1(3) 15_565 . ?
O10 Cu7 O12 85.2(4) . . ?
O10 Cu7 O22 176.2(3) . 15_565 ?
O12 Cu7 O22 91.5(4) . 15_565 ?
O10 Cu7 O6 87.0(3) . . ?
O12 Cu7 O6 165.2(3) . . ?
O22 Cu7 O6 95.8(3) 15_565 . ?
O10 Cu7 O4 87.6(3) . . ?
O12 Cu7 O4 109.8(3) . . ?
O22 Cu7 O4 95.4(3) 15_565 . ?
O6 Cu7 O4 82.4(2) . . ?
O10 Cu7 Cu6 46.5(2) . . ?
O12 Cu7 Cu6 130.6(3) . . ?
O22 Cu7 Cu6 136.2(2) 15_565 . ?
O6 Cu7 Cu6 40.5(2) . . ?
O4 Cu7 Cu6 82.21(16) . . ?
O10 Cu7 K3 129.6(2) . . ?
O12 Cu7 K3 44.5(3) . . ?
O22 Cu7 K3 47.3(2) 15_565 . ?
O6 Cu7 K3 142.6(2) . . ?
O4 Cu7 K3 103.83(19) . . ?
Cu6 Cu7 K3 173.15(10) . . ?
O8 K1 O8 74.21(12) 2_665 15_565 ?
O8 K1 O8 74.21(12) 2_665 16_655 ?
O8 K1 O8 117.1(2) 15_565 16_655 ?
O8 K1 O8 117.1(2) 2_665 . ?
O8 K1 O8 74.21(12) 15_565 . ?
O8 K1 O8 74.21(12) 16_655 . ?
O8 K1 O3 115.23(17) 2_665 16_655 ?
O8 K1 O3 169.76(17) 15_565 16_655 ?
O8 K1 O3 64.31(16) 16_655 16_655 ?
O8 K1 O3 97.14(17) . 16_655 ?
O8 K1 O3 64.31(16) 2_665 2_665 ?
O8 K1 O3 115.23(17) 15_565 2_665 ?
O8 K1 O3 97.14(17) 16_655 2_665 ?
O8 K1 O3 169.76(17) . 2_665 ?
O3 K1 O3 73.83(12) 16_655 2_665 ?
O8 K1 O3 97.14(17) 2_665 15_565 ?
O8 K1 O3 64.31(16) 15_565 15_565 ?
O8 K1 O3 169.76(17) 16_655 15_565 ?
O8 K1 O3 115.23(17) . 15_565 ?
O3 K1 O3 116.3(2) 16_655 15_565 ?
O3 K1 O3 73.83(12) 2_665 15_565 ?
O8 K1 O3 169.76(17) 2_665 . ?
O8 K1 O3 97.14(17) 15_565 . ?
O8 K1 O3 115.23(17) 16_655 . ?
O8 K1 O3 64.31(16) . . ?
O3 K1 O3 73.83(12) 16_655 . ?
O3 K1 O3 116.3(2) 2_665 . ?
O3 K1 O3 73.82(12) 15_565 . ?
O8 K1 Cu2 121.44(12) 2_665 . ?
O8 K1 Cu2 121.44(12) 15_565 . ?
O8 K1 Cu2 121.44(12) 16_655 . ?
O8 K1 Cu2 121.44(12) . . ?
O3 K1 Cu2 58.14(12) 16_655 . ?
O3 K1 Cu2 58.15(12) 2_665 . ?
O3 K1 Cu2 58.14(12) 15_565 . ?
O3 K1 Cu2 58.14(12) . . ?
O8 K1 Cu1 58.56(12) 2_665 . ?
O8 K1 Cu1 58.56(12) 15_565 . ?
O8 K1 Cu1 58.56(12) 16_655 . ?
O8 K1 Cu1 58.56(13) . . ?
O3 K1 Cu1 121.86(12) 16_655 . ?
O3 K1 Cu1 121.86(12) 2_665 . ?
O3 K1 Cu1 121.86(12) 15_565 . ?
O3 K1 Cu1 121.86(12) . . ?
Cu2 K1 Cu1 180.0 . . ?
O8 K1 Nd1 148.39(15) 2_665 . ?
O8 K1 Nd1 85.31(12) 15_565 . ?
O8 K1 Nd1 94.99(12) 16_655 . ?
O8 K1 Nd1 32.18(11) . . ?
O3 K1 Nd1 84.46(12) 16_655 . ?
O3 K1 Nd1 147.30(15) 2_665 . ?
O3 K1 Nd1 95.23(12) 15_565 . ?
O3 K1 Nd1 32.13(11) . . ?
Cu2 K1 Nd1 89.71(4) . . ?
Cu1 K1 Nd1 90.29(4) . . ?
O8 K1 Nd1 32.18(11) 2_665 2_665 ?
O8 K1 Nd1 95.00(12) 15_565 2_665 ?
O8 K1 Nd1 85.31(12) 16_655 2_665 ?
O8 K1 Nd1 148.39(15) . 2_665 ?
O3 K1 Nd1 95.23(12) 16_655 2_665 ?
O3 K1 Nd1 32.13(11) 2_665 2_665 ?
O3 K1 Nd1 84.46(12) 15_565 2_665 ?
O3 K1 Nd1 147.29(15) . 2_665 ?
Cu2 K1 Nd1 89.71(4) . 2_665 ?
Cu1 K1 Nd1 90.29(4) . 2_665 ?
Nd1 K1 Nd1 179.42(8) . 2_665 ?
O36 K2 O21 92.2(10) . 48_656 ?
O36 K2 O21 98.8(10) . . ?
O21 K2 O21 167.1(7) 48_656 . ?
O36 K2 O20 153.7(11) . . ?
O21 K2 O20 94.0(3) 48_656 . ?
O21 K2 O20 79.2(3) . . ?
O36 K2 O20 88.4(11) . 48_656 ?
O21 K2 O20 79.2(3) 48_656 48_656 ?
O21 K2 O20 94.0(3) . 48_656 ?
O20 K2 O20 117.9(6) . 48_656 ?
O37 K3 O12 69.5(3) . . ?
O37 K3 O22 129.3(3) . 15_565 ?
O12 K3 O22 60.0(2) . 15_565 ?
O37 K3 O16 80.9(4) . . ?
O12 K3 O16 71.8(3) . . ?
O22 K3 O16 88.6(2) 15_565 . ?
O37 K3 O30 75.7(8) . . ?
O12 K3 O30 128.0(8) . . ?
O22 K3 O30 141.9(7) 15_565 . ?
O16 K3 O30 65.3(7) . . ?
O37 K3 Cu7 99.3(3) . . ?
O12 K3 Cu7 29.73(17) . . ?
O22 K3 Cu7 30.51(16) 15_565 . ?
O16 K3 Cu7 76.27(18) . . ?
O30 K3 Cu7 141.6(7) . . ?
O37 K3 K4 42.1(3) . . ?
O12 K3 K4 82.8(3) . . ?
O22 K3 K4 129.6(2) 15_565 . ?
O16 K3 K4 45.49(17) . . ?
O30 K3 K4 46.2(8) . . ?
Cu7 K3 K4 105.33(15) . . ?
O37 K4 O16 114.2(3) . 22_565 ?
O37 K4 O16 83.5(3) . . ?
O16 K4 O16 147.5(5) 22_565 . ?
O37 K4 O30 162.0(10) . 22_565 ?
O16 K4 O30 70.8(7) 22_565 22_565 ?
O16 K4 O30 84.7(8) . 22_565 ?
O37 K4 O30 81.1(10) . . ?
O16 K4 O30 84.7(8) 22_565 . ?
O16 K4 O30 70.8(7) . . ?
O30 K4 O30 82.2(18) 22_565 . ?
O37 K4 O15 72.6(3) . 22_565 ?
O16 K4 O15 45.4(2) 22_565 22_565 ?
O16 K4 O15 154.3(3) . 22_565 ?
O30 K4 O15 115.9(7) 22_565 22_565 ?
O30 K4 O15 95.7(7) . 22_565 ?
O37 K4 O15 85.5(3) . . ?
O16 K4 O15 154.3(3) 22_565 . ?
O16 K4 O15 45.4(2) . . ?
O30 K4 O15 95.7(7) 22_565 . ?
O30 K4 O15 115.9(7) . . ?
O15 K4 O15 138.3(5) 22_565 . ?
O37 K4 C3 92.9(3) . 22_565 ?
O16 K4 C3 22.5(3) 22_565 22_565 ?
O16 K4 C3 158.8(4) . 22_565 ?
O30 K4 C3 93.3(7) 22_565 22_565 ?
O30 K4 C3 88.0(7) . 22_565 ?
O15 K4 C3 23.1(2) 22_565 22_565 ?
O15 K4 C3 155.4(4) . 22_565 ?
O37 K4 C3 86.2(3) . . ?
O16 K4 C3 158.8(4) 22_565 . ?
O16 K4 C3 22.5(3) . . ?
O30 K4 C3 88.0(7) 22_565 . ?
O30 K4 C3 93.3(7) . . ?
O15 K4 C3 155.4(4) 22_565 . ?
O15 K4 C3 23.1(2) . . ?
C3 K4 C3 178.3(5) 22_565 . ?
O37 K4 K3 144.1(3) . 22_565 ?
O16 K4 K3 48.1(2) 22_565 22_565 ?
O16 K4 K3 129.0(2) . 22_565 ?
O30 K4 K3 52.5(8) 22_565 22_565 ?
O30 K4 K3 120.4(9) . 22_565 ?
O15 K4 K3 76.65(17) 22_565 22_565 ?
O15 K4 K3 106.22(18) . 22_565 ?
C3 K4 K3 62.4(2) 22_565 22_565 ?
C3 K4 K3 117.8(2) . 22_565 ?
O37 K4 K3 42.4(3) . . ?
O16 K4 K3 129.0(2) 22_565 . ?
O16 K4 K3 48.1(2) . . ?
O30 K4 K3 120.4(9) 22_565 . ?
O30 K4 K3 52.5(8) . . ?
O15 K4 K3 106.22(18) 22_565 . ?
O15 K4 K3 76.65(17) . . ?
C3 K4 K3 117.8(2) 22_565 . ?
C3 K4 K3 62.4(2) . . ?
K3 K4 K3 172.2(3) 22_565 . ?
O34 K5 O34 137.9(12) 15_565 13_557 ?
O34 K5 O13 134.1(6) 15_565 4_567 ?
O34 K5 O13 79.8(6) 13_557 4_567 ?
O34 K5 O13 79.8(6) 15_565 . ?
O34 K5 O13 134.1(6) 13_557 . ?
O13 K5 O13 87.7(4) 4_567 . ?
O34 K5 O34 129.4(10) 15_565 . ?
O34 K5 O34 10.3(7) 13_557 . ?
O13 K5 O34 83.7(4) 4_567 . ?
O13 K5 O34 144.2(4) . . ?
O34 K5 O34 10.3(7) 15_565 4_567 ?
O34 K5 O34 129.4(10) 13_557 4_567 ?
O13 K5 O34 144.2(4) 4_567 4_567 ?
O13 K5 O34 83.7(4) . 4_567 ?
O34 K5 O34 121.8(8) . 4_567 ?
O34 K5 O14 73.1(6) 15_565 4_567 ?
O34 K5 O14 88.7(6) 13_557 4_567 ?
O13 K5 O14 85.8(2) 4_567 4_567 ?
O13 K5 O14 134.5(2) . 4_567 ?
O34 K5 O14 79.5(4) . 4_567 ?
O34 K5 O14 76.1(4) 4_567 4_567 ?
O34 K5 O14 88.7(6) 15_565 . ?
O34 K5 O14 73.1(6) 13_557 . ?
O13 K5 O14 134.5(2) 4_567 . ?
O13 K5 O14 85.8(2) . . ?
O34 K5 O14 76.1(4) . . ?
O34 K5 O14 79.5(4) 4_567 . ?
O14 K5 O14 128.5(4) 4_567 . ?
O34 K5 O41 68.9(6) 15_565 . ?
O34 K5 O41 68.9(6) 13_557 . ?
O13 K5 O41 136.2(2) 4_567 . ?
O13 K5 O41 136.2(2) . . ?
O34 K5 O41 60.9(4) . . ?
O34 K5 O41 60.9(4) 4_567 . ?
O14 K5 O41 64.2(2) 4_567 . ?
O14 K5 O41 64.2(2) . . ?
O34 K5 K7 99.9(7) 15_565 4_567 ?
O34 K5 K7 121.6(7) 13_557 4_567 ?
O13 K5 K7 45.9(3) 4_567 4_567 ?
O13 K5 K7 45.7(3) . 4_567 ?
O34 K5 K7 128.0(5) . 4_567 ?
O34 K5 K7 109.0(5) 4_567 4_567 ?
O14 K5 K7 104.0(3) 4_567 4_567 ?
O14 K5 K7 126.8(3) . 4_567 ?
O41 K5 K7 165.3(2) . 4_567 ?
O34 K5 K7 121.6(7) 15_565 . ?
O34 K5 K7 99.9(7) 13_557 . ?
O13 K5 K7 45.7(3) 4_567 . ?
O13 K5 K7 45.9(3) . . ?
O34 K5 K7 109.0(5) . . ?
O34 K5 K7 128.0(5) 4_567 . ?
O14 K5 K7 126.8(3) 4_567 . ?
O14 K5 K7 104.0(3) . . ?
O41 K5 K7 165.3(2) . . ?
K7 K5 K7 29.4(4) 4_567 . ?
O34 K5 K5 24.2(6) 15_565 14_667 ?
O34 K5 K5 113.8(6) 13_557 14_667 ?
O13 K5 K5 149.98(16) 4_567 14_667 ?
O13 K5 K5 98.9(2) . 14_667 ?
O34 K5 K5 105.9(4) . 14_667 ?
O34 K5 K5 16.1(4) 4_567 14_667 ?
O14 K5 K5 68.67(17) 4_567 14_667 ?
O14 K5 K5 75.46(16) . 14_667 ?
O41 K5 K5 45.0 . 14_667 ?
K7 K5 K5 124.0(2) 4_567 14_667 ?
K7 K5 K5 143.9(2) . 14_667 ?
O35 K6 O1 113.3(10) . . ?
O35 K6 O27 99.9(9) . 42_645 ?
O1 K6 O27 137.7(8) . 42_645 ?
O35 K6 O27 159.0(12) . . ?
O1 K6 O27 75.7(5) . . ?
O27 K6 O27 64.9(5) 42_645 . ?
O35 K6 O17 99.2(11) . . ?
O1 K6 O17 59.6(4) . . ?
O27 K6 O17 141.0(9) 42_645 . ?
O27 K6 O17 101.6(6) . . ?
O35 K6 C17 81.9(8) . 42_645 ?
O1 K6 C17 150.2(8) . 42_645 ?
O27 K6 C17 18.1(3) 42_645 42_645 ?
O27 K6 C17 82.4(6) . 42_645 ?
O17 K6 C17 146.3(8) . 42_645 ?
O35 K6 Cu6 119.7(10) . . ?
O1 K6 Cu6 31.3(3) . . ?
O27 K6 Cu6 139.6(7) 42_645 . ?
O27 K6 Cu6 78.2(4) . . ?
O17 K6 Cu6 32.1(2) . . ?
C17 K6 Cu6 157.3(7) 42_645 . ?
O35 K6 O29 121.0(11) . . ?
O1 K6 O29 110.6(6) . . ?
O27 K6 O29 69.3(7) 42_645 . ?
O27 K6 O29 69.0(7) . . ?
O17 K6 O29 71.7(7) . . ?
C17 K6 O29 79.0(6) 42_645 . ?
Cu6 K6 O29 83.1(5) . . ?
O35 K6 K6 134.4(9) . 42_645 ?
O1 K6 K6 109.6(7) . 42_645 ?
O27 K6 K6 34.9(4) 42_645 42_645 ?
O27 K6 K6 34.3(4) . 42_645 ?
O17 K6 K6 115.3(5) . 42_645 ?
C17 K6 K6 52.9(4) 42_645 42_645 ?
Cu6 K6 K6 104.8(5) . 42_645 ?
O29 K6 K6 52.3(7) . 42_645 ?
O35 K6 K7 88.1(11) . 4_567 ?
O1 K6 K7 64.4(5) . 4_567 ?
O27 K6 K7 92.6(6) 42_645 4_567 ?
O27 K6 K7 78.8(5) . 4_567 ?
O17 K6 K7 121.7(5) . 4_567 ?
C17 K6 K7 92.0(5) 42_645 4_567 ?
Cu6 K6 K7 95.7(4) . 4_567 ?
O29 K6 K7 147.3(8) . 4_567 ?
K6 K6 K7 97.3(3) 42_645 4_567 ?
K7 K7 O38 127.2(6) 4_567 . ?
K7 K7 O13 69.5(6) 4_567 4_567 ?
O38 K7 O13 131.1(9) . 4_567 ?
K7 K7 O13 69.0(7) 4_567 . ?
O38 K7 O13 139.7(8) . . ?
O13 K7 O13 88.2(5) 4_567 . ?
K7 K7 O32 165.8(9) 4_567 . ?
O38 K7 O32 62.9(5) . . ?
O13 K7 O32 112.6(5) 4_567 . ?
O13 K7 O32 96.9(4) . . ?
K7 K7 O26 117.5(10) 4_567 . ?
O38 K7 O26 65.7(6) . . ?
O13 K7 O26 155.4(5) 4_567 . ?
O13 K7 O26 74.2(4) . . ?
O32 K7 O26 54.6(3) . . ?
K7 K7 C20 140.1(7) 4_567 16_655 ?
O38 K7 C20 82.7(8) . 16_655 ?
O13 K7 C20 70.7(4) 4_567 16_655 ?
O13 K7 C20 106.9(5) . 16_655 ?
O32 K7 C20 43.4(3) . 16_655 ?
O26 K7 C20 97.8(4) . 16_655 ?
K7 K7 C19 153.8(3) 4_567 16_655 ?
O38 K7 C19 78.7(6) . 16_655 ?
O13 K7 C19 91.4(5) 4_567 16_655 ?
O13 K7 C19 93.6(4) . 16_655 ?
O32 K7 C19 21.4(3) . 16_655 ?
O26 K7 C19 73.2(4) . 16_655 ?
C20 K7 C19 25.4(3) 16_655 16_655 ?
K7 K7 K5 75.3(2) 4_567 . ?
O38 K7 K5 157.0(8) . . ?
O13 K7 K5 46.0(3) 4_567 . ?
O13 K7 K5 46.0(3) . . ?
O32 K7 K5 96.0(4) . . ?
O26 K7 K5 110.8(4) . . ?
C20 K7 K5 75.2(3) 16_655 . ?
C19 K7 K5 78.6(3) 16_655 . ?
K7 K7 Cu5 141.7(10) 4_567 . ?
O38 K7 Cu5 67.0(5) . . ?
O13 K7 Cu5 132.5(5) 4_567 . ?
O13 K7 Cu5 79.7(3) . . ?
O32 K7 Cu5 27.3(2) . . ?
O26 K7 Cu5 28.64(19) . . ?
C20 K7 Cu5 69.4(3) 16_655 . ?
C19 K7 Cu5 44.6(2) 16_655 . ?
K5 K7 Cu5 98.7(3) . . ?
K7 K7 K6 94.3(8) 4_567 4_567 ?
O38 K7 K6 72.0(7) . 4_567 ?
O13 K7 K6 60.2(4) 4_567 4_567 ?
O13 K7 K6 148.2(5) . 4_567 ?
O32 K7 K6 98.8(5) . 4_567 ?
O26 K7 K6 136.9(5) . 4_567 ?
C20 K7 K6 68.2(4) 16_655 4_567 ?
C19 K7 K6 91.1(4) 16_655 4_567 ?
K5 K7 K6 104.7(3) . 4_567 ?
Cu5 K7 K6 123.5(4) . 4_567 ?
C6 O1 Cu6 114.8(6) . . ?
C6 O1 K6 142.5(8) . . ?
Cu6 O1 K6 102.5(6) . . ?
C4 O2 Cu4 111.8(5) . . ?
C4 O2 Cu5 119.4(5) . . ?
Cu4 O2 Cu5 104.7(3) . . ?
C4 O2 Nd1 116.7(5) . . ?
Cu4 O2 Nd1 104.0(2) . . ?
Cu5 O2 Nd1 98.4(2) . . ?
C7 O3 Nd1 119.9(5) . . ?
C7 O3 K1 121.0(5) . . ?
Nd1 O3 K1 111.6(2) . . ?
C1 O4 Cu4 112.4(5) . . ?
C1 O4 Cu7 118.4(5) . . ?
Cu4 O4 Cu7 101.9(3) . . ?
C1 O4 Nd1 117.5(5) . 15_565 ?
Cu4 O4 Nd1 104.6(2) . 15_565 ?
Cu7 O4 Nd1 99.8(2) . 15_565 ?
C5 O5 Cu4 111.1(5) . . ?
C5 O5 Cu6 108.6(5) . . ?
Cu4 O5 Cu6 111.3(3) . . ?
C5 O5 Nd1 132.4(5) . 15_565 ?
Cu4 O5 Nd1 99.6(2) . 15_565 ?
Cu6 O5 Nd1 91.9(2) . 15_565 ?
C11 O6 Cu6 111.1(6) . . ?
C11 O6 Cu7 114.2(6) . . ?
Cu6 O6 Cu7 98.6(3) . . ?
C11 O6 Nd1 123.3(6) . 15_565 ?
Cu6 O6 Nd1 97.9(2) . 15_565 ?
Cu7 O6 Nd1 107.8(3) . 15_565 ?
C2 O7 Cu4 110.5(5) . . ?
C2 O7 Cu3 108.7(5) . . ?
Cu4 O7 Cu3 113.7(3) . . ?
C2 O7 Nd1 131.5(5) . . ?
Cu4 O7 Nd1 99.1(2) . . ?
Cu3 O7 Nd1 92.2(2) . . ?
C16 O8 Nd1 119.5(5) . . ?
C16 O8 K1 119.3(5) . . ?
Nd1 O8 K1 111.7(2) . . ?
C8 O9 Cu5 114.2(8) . . ?
C8 O9 Cu3 147.3(8) . . ?
Cu5 O9 Cu3 96.4(3) . . ?
C9 O10 Cu7 112.3(8) . . ?
C9 O10 Cu6 140.1(7) . . ?
Cu7 O10 Cu6 94.8(3) . . ?
C10 O12 Cu7 113.4(8) . . ?
C10 O12 K3 140.4(7) . . ?
Cu7 O12 K3 105.7(4) . . ?
C6 O13 K7 144.8(9) . 4_567 ?
C6 O13 K7 126.3(9) . . ?
K7 O13 K7 41.5(6) 4_567 . ?
C6 O13 K5 126.8(8) . . ?
K7 O13 K5 88.3(4) 4_567 . ?
K7 O13 K5 88.1(4) . . ?
C7 O14 Cu2 121.1(5) . . ?
C7 O14 K5 124.6(5) . . ?
Cu2 O14 K5 114.3(3) . . ?
C3 O15 Cu3 114.8(6) . . ?
C3 O15 K4 92.5(6) . . ?
Cu3 O15 K4 148.2(3) . . ?
C3 O16 K4 96.1(6) . . ?
C3 O16 K3 122.5(8) . . ?
K4 O16 K3 86.4(2) . . ?
C12 O17 Cu6 114.5(7) . . ?
C12 O17 K6 152.0(8) . . ?
Cu6 O17 K6 91.7(5) . . ?
C18 O18 Cu5 114.6(6) . 15_565 ?
C18 O18 Cu3 110.4(6) . 15_565 ?
Cu5 O18 Cu3 98.7(3) 15_565 15_565 ?
C18 O18 Nd1 122.9(5) . 15_565 ?
Cu5 O18 Nd1 108.4(3) 15_565 15_565 ?
Cu3 O18 Nd1 97.9(2) 15_565 15_565 ?
C13 O19 Cu3 114.5(6) . 15_565 ?
C12 O20 K2 134.5(10) . . ?
C13 O21 K2 136.8(10) . . ?
C14 O22 Cu7 123.4(6) . 16_655 ?
C14 O22 K3 118.9(7) . 16_655 ?
Cu7 O22 K3 102.2(3) 16_655 16_655 ?
C14 O23 Nd1 142.0(7) . . ?
C16 O24 Cu1 124.7(5) . . ?
C17 O26 Cu5 113.0(8) . . ?
C17 O26 K7 144.0(8) . . ?
Cu5 O26 K7 102.7(4) . . ?
C17 O27 K6 117.8(10) . 42_645 ?
C17 O27 K6 130.8(10) . . ?
K6 O27 K6 110.8(6) 42_645 . ?
K4 O30 K3 81.3(10) . . ?
C19 O31 Cu6 118.3(7) . . ?
C19 O31 Nd1 144.1(7) . 15_565 ?
Cu6 O31 Nd1 81.99(19) . 15_565 ?
C19 O32 Cu5 123.4(6) 16_655 . ?
C19 O32 K7 104.7(7) 16_655 . ?
Cu5 O32 K7 108.2(5) . . ?
O34 O34 K5 149.9(17) 13_557 13_557 ?
O34 O34 K5 19.9(11) 13_557 . ?
K5 O34 K5 139.7(10) 13_557 . ?
K4 O37 K3 95.5(4) . . ?
Cu2 O41 K5 90.000(1) . 14_667 ?
Cu2 O41 K5 90.000(1) . 2_665 ?
K5 O41 K5 90.000(2) 14_667 2_665 ?
Cu2 O41 K5 90.000(1) . 13_557 ?
K5 O41 K5 180.0 14_667 13_557 ?
K5 O41 K5 90.000(1) 2_665 13_557 ?
Cu2 O41 K5 90.000(1) . . ?
K5 O41 K5 90.000(1) 14_667 . ?
K5 O41 K5 180.0 2_665 . ?
K5 O41 K5 90.000(2) 13_557 . ?
O4 C1 C16 111.3(7) . 15_565 ?
O4 C1 C2 110.2(7) . . ?
C16 C1 C2 110.8(7) 15_565 . ?
O4 C1 H1 108.1 . . ?
C16 C1 H1 108.1 15_565 . ?
C2 C1 H1 108.1 . . ?
O7 C2 C3 110.3(7) . . ?
O7 C2 C1 112.2(6) . . ?
C3 C2 C1 111.7(8) . . ?
O7 C2 H2 107.5 . . ?
C3 C2 H2 107.5 . . ?
C1 C2 H2 107.5 . . ?
O16 C3 O15 124.8(8) . . ?
O16 C3 C2 117.9(9) . . ?
O15 C3 C2 117.1(9) . . ?
O16 C3 K4 61.3(5) . . ?
O15 C3 K4 64.4(5) . . ?
C2 C3 K4 165.3(7) . . ?
O2 C4 C7 111.3(6) . . ?
O2 C4 C5 112.2(7) . . ?
C7 C4 C5 108.5(7) . . ?
O2 C4 H4 108.2 . . ?
C7 C4 H4 108.2 . . ?
C5 C4 H4 108.2 . . ?
O5 C5 C6 112.2(7) . . ?
O5 C5 C4 110.7(7) . . ?
C6 C5 C4 111.1(7) . . ?
O5 C5 H5 107.5 . . ?
C6 C5 H5 107.5 . . ?
C4 C5 H5 107.5 . . ?
O13 C6 O1 124.6(10) . . ?
O13 C6 C5 119.3(10) . . ?
O1 C6 C5 116.1(9) . . ?
O3 C7 O14 127.7(8) . . ?
O3 C7 C4 119.0(7) . . ?
O14 C7 C4 113.2(7) . . ?
O9 C8 C9 112.5(9) . . ?
O9 C8 C17 109.2(10) . . ?
C9 C8 C17 108.5(11) . . ?
O10 C9 C8 113.0(9) . . ?
O10 C9 C10 107.8(10) . . ?
C8 C9 C10 110.3(10) . . ?
O10 C9 H9 108.5 . . ?
C8 C9 H9 108.5 . . ?
C10 C9 H9 108.5 . . ?
O11 C10 O12 124.8(13) . . ?
O11 C10 C9 117.9(12) . . ?
O12 C10 C9 117.2(9) . . ?
O6 C11 C12 110.6(10) . . ?
O6 C11 C18 113.1(7) . . ?
C12 C11 C18 110.9(9) . . ?
O6 C11 H11 107.3 . . ?
C12 C11 H11 107.3 . . ?
C18 C11 H11 107.3 . . ?
O20 C12 O17 125.0(12) . . ?
O20 C12 C11 117.3(13) . . ?
O17 C12 C11 117.6(11) . . ?
O21 C13 O19 123.5(11) . . ?
O21 C13 C18 119.7(12) . . ?
O19 C13 C18 116.8(9) . . ?
O22 C14 O23 127.6(10) . . ?
O22 C14 C15 117.6(9) . . ?
O23 C14 C15 114.8(10) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O24 C16 O8 125.9(8) . . ?
O24 C16 C1 114.6(7) . 16_655 ?
O8 C16 C1 119.4(7) . 16_655 ?
O27 C17 O26 122.9(13) . . ?
O27 C17 C8 120.1(14) . . ?
O26 C17 C8 116.9(11) . . ?
O27 C17 K6 44.1(8) . 42_645 ?
O26 C17 K6 131.3(9) . 42_645 ?
C8 C17 K6 92.9(8) . 42_645 ?
O18 C18 C13 112.1(9) . . ?
O18 C18 C11 113.8(7) . . ?
C13 C18 C11 111.0(9) . . ?
O18 C18 H18 106.4 . . ?
C13 C18 H18 106.4 . . ?
C11 C18 H18 106.4 . . ?
O31 C19 O32 124.7(10) . 15_565 ?
O31 C19 C20 119.7(11) . . ?
O32 C19 C20 115.6(9) 15_565 . ?
O31 C19 K7 142.1(7) . 15_565 ?
O32 C19 K7 53.8(5) 15_565 15_565 ?
C20 C19 K7 76.3(7) . 15_565 ?
C19 C20 K7 78.3(7) . 15_565 ?
C19 C20 H20A 109.5 . . ?
K7 C20 H20A 48.2 15_565 . ?
C19 C20 H20B 109.5 . . ?
K7 C20 H20B 156.8 15_565 . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
K7 C20 H20C 87.1 15_565 . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         2.085
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.140



