# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2505942'
loop_
_audit_author_name
_audit_author_address
'Galina Kiriukhina'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2025-11-26 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'potassium calcium copper oxyphosphate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ca0.87 Cu6.13 K2 O18 P4'
_chemical_formula_weight         914.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

_cell_length_a                   8.3527(3)
_cell_length_b                   5.6597(2)
_cell_length_c                   16.8327(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.605(4)
_cell_angle_gamma                90
_cell_volume                     793.18(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2159
_cell_measurement_theta_min      3.289
_cell_measurement_theta_max      29.873

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.829
_exptl_crystal_F_000             874
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    9.380
_shelx_estimated_absorpt_T_min   0.560
_shelx_estimated_absorpt_T_max   0.766
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0630
_diffrn_reflns_number            6049
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.306
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1822
_reflns_number_gt                1471
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    DIAMOND
_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)+(0.0100P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1822
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_restrained_S_all      1.213
_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
Cu1 Cu 0.500000 0.88451(14) 0.750000 0.0094(2) Uani 1 2 d S T P . .
Cu2 Cu 0.500000 0.39424(14) 0.750000 0.0126(2) Uani 1 2 d S T P . .
Cu3 Cu 0.46883(8) 0.67543(11) 0.57146(4) 0.01541(18) Uani 1 1 d . . . . .
Cu4 Cu 0.77548(8) 0.66215(11) 0.66320(4) 0.01356(18) Uani 1 1 d . . . . .
Cu5 Cu 1.000000 0.1649(2) 0.750000 0.0135(5) Uani 0.124(8) 2 d S T P . .
Ca1 Ca 1.000000 0.1649(2) 0.750000 0.0135(5) Uani 0.876(8) 2 d S T P . .
P1 P 0.35185(17) 0.8297(2) 0.39321(8) 0.0070(3) Uani 1 1 d . . . . .
P2 P 1.14463(17) 0.6898(2) 0.65766(8) 0.0102(3) Uani 1 1 d . . . . .
K1 K 0.219(3) 1.193(3) 0.5616(11) 0.0662(19) Uani 0.215(19) 1 d . . P . .
K2 K 0.1440(12) 1.2064(7) 0.5413(4) 0.0662(19) Uani 0.785(19) 1 d . . P . .
O1 O 0.5528(4) 0.6358(5) 0.67856(19) 0.0080(8) Uani 1 1 d . . . . .
O2 O 0.4657(4) 0.8575(5) 0.3245(2) 0.0118(8) Uani 1 1 d . . . . .
O3 O 0.3266(4) 1.0758(5) 0.4279(2) 0.0096(8) Uani 1 1 d . . . . .
O4 O 0.4414(4) 0.6701(5) 0.4565(2) 0.0108(8) Uani 1 1 d . . . . .
O5 O 0.1965(4) 0.7104(5) 0.3610(2) 0.0130(8) Uani 1 1 d . . . . .
O6 O 1.2467(4) 0.7344(6) 0.5878(2) 0.0186(9) Uani 1 1 d . . . . .
O7 O 1.1935(5) 0.8574(6) 0.7285(2) 0.0205(9) Uani 1 1 d . . . . .
O8 O 0.9719(5) 0.7531(6) 0.6251(2) 0.0217(10) Uani 1 1 d . . . . .
O9 O 1.1576(5) 0.4346(6) 0.6859(2) 0.0239(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.925(3) . ?
Cu1 O1 1.925(3) 2_656 ?
Cu1 O2 1.960(3) 4_576 ?
Cu1 O2 1.960(3) 3_676 ?
Cu1 Cu2 2.7748(11) . ?
Cu1 Cu2 2.8849(11) 1_565 ?
Cu2 O1 1.896(3) . ?
Cu2 O1 1.896(3) 2_656 ?
Cu2 O2 1.934(3) 3_666 ?
Cu2 O2 1.934(3) 4_566 ?
Cu2 K1 3.96(3) 1_545 ?
Cu2 K1 3.96(3) 2_646 ?
Cu3 O1 1.894(3) . ?
Cu3 O6 1.927(4) 1_455 ?
Cu3 O4 1.931(3) . ?
Cu3 O4 2.159(3) 3_666 ?
Cu3 O3 2.213(3) 3_676 ?
Cu3 Cu4 2.8837(10) . ?
Cu3 K1 3.43(2) 1_545 ?
Cu3 K1 3.59(2) . ?
Cu3 K1 3.65(2) 3_676 ?
Cu3 K2 3.800(8) 1_545 ?
Cu3 K2 3.937(7) 3_676 ?
Cu4 O8 1.881(4) . ?
Cu4 O1 1.905(4) . ?
Cu4 O7 2.130(4) 2_756 ?
Cu4 O5 2.164(3) 3_666 ?
Cu4 O3 2.251(3) 3_676 ?
Cu4 K2 3.638(4) 3_676 ?
Cu4 K1 3.876(17) 3_676 ?
Cu5 O9 2.336(4) . ?
Cu5 O9 2.336(4) 2_756 ?
Cu5 O7 2.422(4) 2_746 ?
Cu5 O7 2.422(4) 1_545 ?
Cu5 K1 3.789(16) 2_646 ?
Cu5 K1 3.789(16) 1_645 ?
Cu5 K2 3.810(4) 2_646 ?
Cu5 K2 3.810(4) 1_645 ?
P1 O5 1.523(4) . ?
P1 O3 1.531(3) . ?
P1 O4 1.543(3) . ?
P1 O2 1.564(3) . ?
P1 K1 3.61(3) 3_676 ?
P1 K1 3.740(15) . ?
P1 K2 3.804(4) . ?
P2 O9 1.522(3) . ?
P2 O6 1.528(4) . ?
P2 O8 1.544(4) . ?
P2 O7 1.553(4) . ?
P2 K1 3.329(15) 1_645 ?
P2 K1 3.355(16) 1_655 ?
P2 K2 3.364(4) 1_645 ?
P2 K2 3.519(5) 1_655 ?
K1 K2 0.69(2) . ?
K1 O3 2.576(16) . ?
K1 O9 2.586(16) 1_465 ?
K1 O6 2.637(16) 1_455 ?
K1 O4 2.98(3) 3_676 ?
K1 O6 3.104(17) 1_465 ?
K1 O2 3.14(3) 3_676 ?
K1 O7 3.410(17) 1_455 ?
K1 O8 3.42(2) 3_676 ?
K2 O3 2.644(5) . ?
K2 O9 2.749(6) 1_465 ?
K2 O6 2.894(7) 1_455 ?
K2 O8 2.899(9) 3_676 ?
K2 O6 3.189(6) 1_465 ?
K2 O8 3.311(5) 1_455 ?
K2 O5 3.429(8) 3_576 ?
K2 K2 3.556(17) 3_576 ?

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
O1 Cu1 O1 86.03(19) . 2_656 ?
O1 Cu1 O2 175.19(15) . 4_576 ?
O1 Cu1 O2 95.32(13) 2_656 4_576 ?
O1 Cu1 O2 95.32(13) . 3_676 ?
O1 Cu1 O2 175.19(15) 2_656 3_676 ?
O2 Cu1 O2 83.71(18) 4_576 3_676 ?
O1 Cu1 Cu2 43.02(9) . . ?
O1 Cu1 Cu2 43.02(9) 2_656 . ?
O2 Cu1 Cu2 138.15(9) 4_576 . ?
O2 Cu1 Cu2 138.15(9) 3_676 . ?
O1 Cu1 Cu2 136.98(9) . 1_565 ?
O1 Cu1 Cu2 136.98(9) 2_656 1_565 ?
O2 Cu1 Cu2 41.85(9) 4_576 1_565 ?
O2 Cu1 Cu2 41.85(9) 3_676 1_565 ?
Cu2 Cu1 Cu2 180.0 . 1_565 ?
O1 Cu2 O1 87.72(19) . 2_656 ?
O1 Cu2 O2 93.78(13) . 3_666 ?
O1 Cu2 O2 175.09(15) 2_656 3_666 ?
O1 Cu2 O2 175.08(15) . 4_566 ?
O1 Cu2 O2 93.78(13) 2_656 4_566 ?
O2 Cu2 O2 85.11(19) 3_666 4_566 ?
O1 Cu2 Cu1 43.86(9) . . ?
O1 Cu2 Cu1 43.86(9) 2_656 . ?
O2 Cu2 Cu1 137.44(9) 3_666 . ?
O2 Cu2 Cu1 137.44(9) 4_566 . ?
O1 Cu2 Cu1 136.14(9) . 1_545 ?
O1 Cu2 Cu1 136.14(9) 2_656 1_545 ?
O2 Cu2 Cu1 42.56(9) 3_666 1_545 ?
O2 Cu2 Cu1 42.56(9) 4_566 1_545 ?
Cu1 Cu2 Cu1 180.0 . 1_545 ?
O1 Cu2 K1 81.5(3) . 1_545 ?
O1 Cu2 K1 124.3(3) 2_656 1_545 ?
O2 Cu2 K1 51.5(3) 3_666 1_545 ?
O2 Cu2 K1 101.4(3) 4_566 1_545 ?
Cu1 Cu2 K1 106.8(2) . 1_545 ?
Cu1 Cu2 K1 73.2(2) 1_545 1_545 ?
O1 Cu2 K1 124.3(3) . 2_646 ?
O1 Cu2 K1 81.5(3) 2_656 2_646 ?
O2 Cu2 K1 101.4(3) 3_666 2_646 ?
O2 Cu2 K1 51.5(3) 4_566 2_646 ?
Cu1 Cu2 K1 106.8(2) . 2_646 ?
Cu1 Cu2 K1 73.2(2) 1_545 2_646 ?
K1 Cu2 K1 146.5(5) 1_545 2_646 ?
O1 Cu3 O6 99.89(15) . 1_455 ?
O1 Cu3 O4 163.15(14) . . ?
O6 Cu3 O4 96.19(15) 1_455 . ?
O1 Cu3 O4 89.51(13) . 3_666 ?
O6 Cu3 O4 122.89(15) 1_455 3_666 ?
O4 Cu3 O4 77.47(14) . 3_666 ?
O1 Cu3 O3 81.02(14) . 3_676 ?
O6 Cu3 O3 129.86(14) 1_455 3_676 ?
O4 Cu3 O3 92.54(14) . 3_676 ?
O4 Cu3 O3 107.21(13) 3_666 3_676 ?
O1 Cu3 Cu4 40.75(10) . . ?
O6 Cu3 Cu4 138.79(11) 1_455 . ?
O4 Cu3 Cu4 124.40(11) . . ?
O4 Cu3 Cu4 77.53(10) 3_666 . ?
O3 Cu3 Cu4 50.33(9) 3_676 . ?
O1 Cu3 K1 97.4(4) . 1_545 ?
O6 Cu3 K1 63.7(4) 1_455 1_545 ?
O4 Cu3 K1 85.2(3) . 1_545 ?
O4 Cu3 K1 59.3(4) 3_666 1_545 ?
O3 Cu3 K1 166.5(4) 3_676 1_545 ?
Cu4 Cu3 K1 121.0(4) . 1_545 ?
O1 Cu3 K1 108.0(3) . . ?
O6 Cu3 K1 45.8(4) 1_455 . ?
O4 Cu3 K1 86.8(3) . . ?
O4 Cu3 K1 159.8(4) 3_666 . ?
O3 Cu3 K1 85.8(4) 3_676 . ?
Cu4 Cu3 K1 122.3(4) . . ?
K1 Cu3 K1 107.3(7) 1_545 . ?
O1 Cu3 K1 112.4(4) . 3_676 ?
O6 Cu3 K1 142.7(4) 1_455 3_676 ?
O4 Cu3 K1 54.6(4) . 3_676 ?
O4 Cu3 K1 77.0(3) 3_666 3_676 ?
O3 Cu3 K1 44.2(4) 3_676 3_676 ?
Cu4 Cu3 K1 71.7(4) . 3_676 ?
K1 Cu3 K1 126.5(3) 1_545 3_676 ?
K1 Cu3 K1 104.2(4) . 3_676 ?
O1 Cu3 K2 104.47(15) . 1_545 ?
O6 Cu3 K2 56.95(15) 1_455 1_545 ?
O4 Cu3 K2 80.19(13) . 1_545 ?
O4 Cu3 K2 66.11(15) 3_666 1_545 ?
O3 Cu3 K2 170.95(10) 3_676 1_545 ?
Cu4 Cu3 K2 130.33(13) . 1_545 ?
K1 Cu3 K2 9.4(3) 1_545 1_545 ?
K1 Cu3 K2 99.0(5) . 1_545 ?
K1 Cu3 K2 126.8(4) 3_676 1_545 ?
O1 Cu3 K2 102.92(18) . 3_676 ?
O6 Cu3 K2 151.32(16) 1_455 3_676 ?
O4 Cu3 K2 63.57(17) . 3_676 ?
O4 Cu3 K2 74.69(11) 3_666 3_676 ?
O3 Cu3 K2 39.71(11) 3_676 3_676 ?
Cu4 Cu3 K2 62.22(14) . 3_676 ?
K1 Cu3 K2 129.1(3) 1_545 3_676 ?
K1 Cu3 K2 109.6(4) . 3_676 ?
K1 Cu3 K2 9.6(3) 3_676 3_676 ?
K2 Cu3 K2 131.27(9) 1_545 3_676 ?
O8 Cu4 O1 162.97(15) . . ?
O8 Cu4 O7 95.75(16) . 2_756 ?
O1 Cu4 O7 88.71(14) . 2_756 ?
O8 Cu4 O5 95.28(15) . 3_666 ?
O1 Cu4 O5 94.06(13) . 3_666 ?
O7 Cu4 O5 131.27(14) 2_756 3_666 ?
O8 Cu4 O3 83.15(14) . 3_676 ?
O1 Cu4 O3 79.83(13) . 3_676 ?
O7 Cu4 O3 104.73(13) 2_756 3_676 ?
O5 Cu4 O3 123.67(13) 3_666 3_676 ?
O8 Cu4 Cu3 124.89(12) . . ?
O1 Cu4 Cu3 40.49(10) . . ?
O7 Cu4 Cu3 119.12(11) 2_756 . ?
O5 Cu4 Cu3 91.67(10) 3_666 . ?
O3 Cu4 Cu3 49.19(9) 3_676 . ?
O8 Cu4 K2 52.3(2) . 3_676 ?
O1 Cu4 K2 113.7(2) . 3_676 ?
O7 Cu4 K2 133.24(13) 2_756 3_676 ?
O5 Cu4 K2 89.41(11) 3_666 3_676 ?
O3 Cu4 K2 46.32(15) 3_676 3_676 ?
Cu3 Cu4 K2 73.24(17) . 3_676 ?
O8 Cu4 K1 62.0(4) . 3_676 ?
O1 Cu4 K1 103.7(4) . 3_676 ?
O7 Cu4 K1 135.7(3) 2_756 3_676 ?
O5 Cu4 K1 90.7(2) 3_666 3_676 ?
O3 Cu4 K1 39.5(3) 3_676 3_676 ?
Cu3 Cu4 K1 63.3(4) . 3_676 ?
K2 Cu4 K1 10.0(3) 3_676 3_676 ?
O9 Cu5 O9 98.40(19) . 2_756 ?
O9 Cu5 O7 161.11(14) . 2_746 ?
O9 Cu5 O7 89.59(13) 2_756 2_746 ?
O9 Cu5 O7 89.59(13) . 1_545 ?
O9 Cu5 O7 161.11(13) 2_756 1_545 ?
O7 Cu5 O7 88.13(18) 2_746 1_545 ?
O9 Cu5 K1 133.5(3) . 2_646 ?
O9 Cu5 K1 42.1(3) 2_756 2_646 ?
O7 Cu5 K1 62.1(3) 2_746 2_646 ?
O7 Cu5 K1 121.8(4) 1_545 2_646 ?
O9 Cu5 K1 42.1(3) . 1_645 ?
O9 Cu5 K1 133.5(3) 2_756 1_645 ?
O7 Cu5 K1 121.8(4) 2_746 1_645 ?
O7 Cu5 K1 62.1(3) 1_545 1_645 ?
K1 Cu5 K1 175.3(5) 2_646 1_645 ?
O9 Cu5 K2 128.11(14) . 2_646 ?
O9 Cu5 K2 45.76(13) 2_756 2_646 ?
O7 Cu5 K2 69.07(15) 2_746 2_646 ?
O7 Cu5 K2 116.47(14) 1_545 2_646 ?
K1 Cu5 K2 10.5(3) 2_646 2_646 ?
K1 Cu5 K2 168.0(3) 1_645 2_646 ?
O9 Cu5 K2 45.76(13) . 1_645 ?
O9 Cu5 K2 128.11(14) 2_756 1_645 ?
O7 Cu5 K2 116.47(14) 2_746 1_645 ?
O7 Cu5 K2 69.07(14) 1_545 1_645 ?
K1 Cu5 K2 168.0(3) 2_646 1_645 ?
K1 Cu5 K2 10.5(3) 1_645 1_645 ?
K2 Cu5 K2 172.93(12) 2_646 1_645 ?
O5 P1 O3 113.5(2) . . ?
O5 P1 O4 109.7(2) . . ?
O3 P1 O4 110.1(2) . . ?
O5 P1 O2 109.4(2) . . ?
O3 P1 O2 107.53(19) . . ?
O4 P1 O2 106.2(2) . . ?
O5 P1 K1 149.7(3) . 3_676 ?
O3 P1 K1 96.7(3) . 3_676 ?
O4 P1 K1 54.2(3) . 3_676 ?
O2 P1 K1 60.4(3) . 3_676 ?
O5 P1 K1 102.5(5) . . ?
O3 P1 K1 32.2(3) . . ?
O4 P1 K1 87.4(4) . . ?
O2 P1 K1 137.8(3) . . ?
K1 P1 K1 102.1(4) 3_676 . ?
O5 P1 K2 93.5(2) . . ?
O3 P1 K2 32.48(15) . . ?
O4 P1 K2 95.60(18) . . ?
O2 P1 K2 139.95(14) . . ?
K1 P1 K2 112.3(3) 3_676 . ?
K1 P1 K2 10.5(3) . . ?
O9 P2 O6 111.5(2) . . ?
O9 P2 O8 111.8(2) . . ?
O6 P2 O8 104.6(2) . . ?
O9 P2 O7 109.4(2) . . ?
O6 P2 O7 111.2(2) . . ?
O8 P2 O7 108.2(2) . . ?
O9 P2 K1 48.5(3) . 1_645 ?
O6 P2 K1 68.2(3) . 1_645 ?
O8 P2 K1 103.3(5) . 1_645 ?
O7 P2 K1 147.3(5) . 1_645 ?
O9 P2 K1 160.7(4) . 1_655 ?
O6 P2 K1 49.7(3) . 1_655 ?
O8 P2 K1 80.6(5) . 1_655 ?
O7 P2 K1 78.7(4) . 1_655 ?
K1 P2 K1 115.7(4) 1_645 1_655 ?
O9 P2 K2 53.58(18) . 1_645 ?
O6 P2 K2 70.20(17) . 1_645 ?
O8 P2 K2 91.4(2) . 1_645 ?
O7 P2 K2 158.7(2) . 1_645 ?
K1 P2 K2 11.9(4) 1_645 1_645 ?
K1 P2 K2 113.6(3) 1_655 1_645 ?
O9 P2 K2 163.60(18) . 1_655 ?
O6 P2 K2 53.87(16) . 1_655 ?
O8 P2 K2 69.5(2) . 1_655 ?
O7 P2 K2 84.74(18) . 1_655 ?
K1 P2 K2 115.1(3) 1_645 1_655 ?
K1 P2 K2 11.3(4) 1_655 1_655 ?
K2 P2 K2 110.61(15) 1_645 1_655 ?
K2 K1 O3 87.9(16) . . ?
K2 K1 O9 96.2(16) . 1_465 ?
O3 K1 O9 161.5(8) . 1_465 ?
K2 K1 O6 105(2) . 1_455 ?
O3 K1 O6 82.1(4) . 1_455 ?
O9 K1 O6 114.0(6) 1_465 1_455 ?
K2 K1 O4 138.6(18) . 3_676 ?
O3 K1 O4 64.9(5) . 3_676 ?
O9 K1 O4 101.3(8) 1_465 3_676 ?
O6 K1 O4 101.7(8) 1_455 3_676 ?
K2 K1 O6 90.7(16) . 1_465 ?
O3 K1 O6 110.5(6) . 1_465 ?
O9 K1 O6 51.6(3) 1_465 1_465 ?
O6 K1 O6 160.6(10) 1_455 1_465 ?
O4 K1 O6 72.3(5) 3_676 1_465 ?
K2 K1 O2 171.9(18) . 3_676 ?
O3 K1 O2 100.2(8) . 3_676 ?
O9 K1 O2 76.4(6) 1_465 3_676 ?
O6 K1 O2 75.6(6) 1_455 3_676 ?
O4 K1 O2 47.8(5) 3_676 3_676 ?
O6 K1 O2 87.3(6) 1_465 3_676 ?
K2 K1 P2 86.9(15) . 1_465 ?
O3 K1 P2 137.1(6) . 1_465 ?
O9 K1 P2 26.16(17) 1_465 1_465 ?
O6 K1 P2 140.1(6) 1_455 1_465 ?
O4 K1 P2 92.6(6) 3_676 1_465 ?
O6 K1 P2 27.19(14) 1_465 1_465 ?
O2 K1 P2 87.7(6) 3_676 1_465 ?
K2 K1 P2 97.9(19) . 1_455 ?
O3 K1 P2 107.1(5) . 1_455 ?
O9 K1 P2 90.2(4) 1_465 1_455 ?
O6 K1 P2 26.20(18) 1_455 1_455 ?
O4 K1 P2 119.0(8) 3_676 1_455 ?
O6 K1 P2 141.6(5) 1_465 1_455 ?
O2 K1 P2 78.9(5) 3_676 1_455 ?
P2 K1 P2 115.7(4) 1_465 1_455 ?
K2 K1 O7 110.8(19) . 1_455 ?
O3 K1 O7 128.8(6) . 1_455 ?
O9 K1 O7 66.3(4) 1_465 1_455 ?
O6 K1 O7 47.6(3) 1_455 1_455 ?
O4 K1 O7 110.6(8) 3_676 1_455 ?
O6 K1 O7 116.2(5) 1_465 1_455 ?
O2 K1 O7 63.4(4) 3_676 1_455 ?
P2 K1 O7 92.5(4) 1_465 1_455 ?
P2 K1 O7 26.52(14) 1_455 1_455 ?
K2 K1 O8 37.1(13) . 3_676 ?
O3 K1 O8 52.4(4) . 3_676 ?
O9 K1 O8 125.9(8) 1_465 3_676 ?
O6 K1 O8 105.7(7) 1_455 3_676 ?
O4 K1 O8 105.1(5) 3_676 3_676 ?
O6 K1 O8 93.8(5) 1_465 3_676 ?
O2 K1 O8 150.9(7) 3_676 3_676 ?
P2 K1 O8 106.2(6) 1_465 3_676 ?
P2 K1 O8 115.3(7) 1_455 3_676 ?
O7 K1 O8 138.7(8) 1_455 3_676 ?
K2 K1 Cu3 117.1(17) . 1_565 ?
O3 K1 Cu3 89.6(6) . 1_565 ?
O9 K1 Cu3 72.5(5) 1_465 1_565 ?
O6 K1 Cu3 136.9(10) 1_455 1_565 ?
O4 K1 Cu3 38.5(3) 3_676 1_565 ?
O6 K1 Cu3 33.8(2) 1_465 1_565 ?
O2 K1 Cu3 64.3(5) 3_676 1_565 ?
P2 K1 Cu3 56.0(3) 1_465 1_565 ?
P2 K1 Cu3 141.9(8) 1_455 1_565 ?
O7 K1 Cu3 118.7(7) 1_455 1_565 ?
O8 K1 Cu3 102.1(4) 3_676 1_565 ?
K1 K2 O3 76.9(15) . . ?
K1 K2 O9 69.3(15) . 1_465 ?
O3 K2 O9 141.8(4) . 1_465 ?
K1 K2 O6 61.7(16) . 1_455 ?
O3 K2 O6 76.20(17) . 1_455 ?
O9 K2 O6 101.8(3) 1_465 1_455 ?
K1 K2 O8 134.6(16) . 3_676 ?
O3 K2 O8 59.40(15) . 3_676 ?
O9 K2 O8 143.6(3) 1_465 3_676 ?
O6 K2 O8 113.75(18) 1_455 3_676 ?
K1 K2 O6 76.8(16) . 1_465 ?
O3 K2 O6 106.2(2) . 1_465 ?
O9 K2 O6 49.57(13) 1_465 1_465 ?
O6 K2 O6 136.9(4) 1_455 1_465 ?
O8 K2 O6 103.03(17) 3_676 1_465 ?
K1 K2 O8 96.2(16) . 1_455 ?
O3 K2 O8 112.73(15) . 1_455 ?
O9 K2 O8 88.60(14) 1_465 1_455 ?
O6 K2 O8 45.50(11) 1_455 1_455 ?
O8 K2 O8 110.5(3) 3_676 1_455 ?
O6 K2 O8 137.65(16) 1_465 1_455 ?
K1 K2 P2 81.2(15) . 1_465 ?
O3 K2 P2 132.4(2) . 1_465 ?
O9 K2 P2 26.46(8) 1_465 1_465 ?
O6 K2 P2 127.4(3) 1_455 1_465 ?
O8 K2 P2 118.9(2) 3_676 1_465 ?
O6 K2 P2 26.79(7) 1_465 1_465 ?
O8 K2 P2 111.27(12) 1_455 1_465 ?
K1 K2 O5 122.1(16) . 3_576 ?
O3 K2 O5 159.0(4) . 3_576 ?
O9 K2 O5 59.23(13) 1_465 3_576 ?
O6 K2 O5 103.67(14) 1_455 3_576 ?
O8 K2 O5 103.1(3) 3_676 3_576 ?
O6 K2 O5 88.34(13) 1_465 3_576 ?
O8 K2 O5 59.81(13) 1_455 3_576 ?
P2 K2 O5 64.67(9) 1_465 3_576 ?
K1 K2 P2 70.8(16) . 1_455 ?
O3 K2 P2 101.22(18) . 1_455 ?
O9 K2 P2 84.25(16) 1_465 1_455 ?
O6 K2 P2 25.24(8) 1_455 1_455 ?
O8 K2 P2 126.1(2) 3_676 1_455 ?
O6 K2 P2 130.8(3) 1_465 1_455 ?
O8 K2 P2 25.90(8) 1_455 1_455 ?
P2 K2 P2 110.61(15) 1_465 1_455 ?
O5 K2 P2 79.15(10) 3_576 1_455 ?
K1 K2 K2 132.4(17) . 3_576 ?
O3 K2 K2 86.84(17) . 3_576 ?
O9 K2 K2 129.3(3) 1_465 3_576 ?
O6 K2 K2 71.08(15) 1_455 3_576 ?
O8 K2 K2 60.7(3) 3_676 3_576 ?
O6 K2 K2 150.7(5) 1_465 3_576 ?
O8 K2 K2 49.78(12) 1_455 3_576 ?
P2 K2 K2 137.0(4) 1_465 3_576 ?
O5 K2 K2 73.5(3) 3_576 3_576 ?
P2 K2 K2 69.06(12) 1_455 3_576 ?
K1 K2 Cu4 105.1(16) . 3_676 ?
O3 K2 Cu4 38.01(10) . 3_676 ?
O9 K2 Cu4 138.08(16) 1_465 3_676 ?
O6 K2 Cu4 111.79(13) 1_455 3_676 ?
O8 K2 Cu4 30.89(8) 3_676 3_676 ?
O6 K2 Cu4 88.51(11) 1_465 3_676 ?
O8 K2 Cu4 132.9(2) 1_455 3_676 ?
P2 K2 Cu4 113.13(11) 1_465 3_676 ?
O5 K2 Cu4 130.5(3) 3_576 3_676 ?
P2 K2 Cu4 134.79(11) 1_455 3_676 ?
K2 K2 Cu4 86.2(2) 3_576 3_676 ?
Cu3 O1 Cu2 127.01(18) . . ?
Cu3 O1 Cu4 98.76(15) . . ?
Cu2 O1 Cu4 114.96(17) . . ?
Cu3 O1 Cu1 114.96(16) . . ?
Cu2 O1 Cu1 93.13(14) . . ?
Cu4 O1 Cu1 107.61(16) . . ?
P1 O2 Cu2 122.43(19) . 3_666 ?
P1 O2 Cu1 132.6(2) . 3_676 ?
Cu2 O2 Cu1 95.59(14) 3_666 3_676 ?
P1 O2 K1 94.0(3) . 3_676 ?
Cu2 O2 K1 99.7(3) 3_666 3_676 ?
Cu1 O2 K1 107.4(3) 3_676 3_676 ?
P1 O3 Cu3 116.79(19) . 3_676 ?
P1 O3 Cu4 113.33(19) . 3_676 ?
Cu3 O3 Cu4 80.47(10) 3_676 3_676 ?
P1 O3 K1 129.4(4) . . ?
Cu3 O3 K1 99.0(6) 3_676 . ?
Cu4 O3 K1 106.7(5) 3_676 . ?
P1 O3 K2 129.4(2) . . ?
Cu3 O3 K2 108.0(2) 3_676 . ?
Cu4 O3 K2 95.7(2) 3_676 . ?
K1 O3 K2 15.2(5) . . ?
P1 O4 Cu3 134.0(2) . . ?
P1 O4 Cu3 122.52(19) . 3_666 ?
Cu3 O4 Cu3 102.53(14) . 3_666 ?
P1 O4 K1 100.9(4) . 3_676 ?
Cu3 O4 K1 93.5(4) . 3_676 ?
Cu3 O4 K1 82.2(3) 3_666 3_676 ?
P1 O5 Cu4 113.4(2) . 3_666 ?
P1 O5 Ca1 129.26(18) . 3_666 ?
Cu4 O5 Ca1 102.08(13) 3_666 3_666 ?
P1 O5 K2 119.0(2) . 3_576 ?
Cu4 O5 K2 109.30(13) 3_666 3_576 ?
Ca1 O5 K2 78.38(18) 3_666 3_576 ?
P2 O6 Cu3 133.2(2) . 1_655 ?
P2 O6 K1 104.1(4) . 1_655 ?
Cu3 O6 K1 102.6(6) 1_655 1_655 ?
P2 O6 K2 100.89(19) . 1_655 ?
Cu3 O6 K2 112.9(2) 1_655 1_655 ?
K1 O6 K2 13.4(5) 1_655 1_655 ?
P2 O6 K1 84.6(3) . 1_645 ?
Cu3 O6 K1 82.5(5) 1_655 1_645 ?
K1 O6 K1 160.6(10) 1_655 1_645 ?
K2 O6 K1 148.9(7) 1_655 1_645 ?
P2 O6 K2 83.01(17) . 1_645 ?
Cu3 O6 K2 92.6(2) 1_655 1_645 ?
K1 O6 K2 149.6(7) 1_655 1_645 ?
K2 O6 K2 136.9(4) 1_655 1_645 ?
K1 O6 K2 12.6(4) 1_645 1_645 ?
P2 O7 Cu4 110.29(19) . 2_756 ?
P2 O7 Cu5 114.6(2) . 1_565 ?
Cu4 O7 Cu5 106.37(15) 2_756 1_565 ?
P2 O7 K1 74.8(4) . 1_655 ?
Cu4 O7 K1 169.2(5) 2_756 1_655 ?
Cu5 O7 K1 79.1(3) 1_565 1_655 ?
P2 O8 Cu4 129.2(2) . . ?
P2 O8 K2 126.3(3) . 3_676 ?
Cu4 O8 K2 96.8(2) . 3_676 ?
P2 O8 K2 84.6(2) . 1_655 ?
Cu4 O8 K2 141.1(2) . 1_655 ?
K2 O8 K2 69.5(3) 3_676 1_655 ?
P2 O8 K1 134.4(4) . 3_676 ?
Cu4 O8 K1 89.0(4) . 3_676 ?
K2 O8 K1 8.3(4) 3_676 3_676 ?
K2 O8 K1 74.1(4) 1_655 3_676 ?
P2 O9 Cu5 137.4(2) . . ?
P2 O9 K1 105.3(4) . 1_645 ?
Cu5 O9 K1 100.6(5) . 1_645 ?
P2 O9 K2 100.0(2) . 1_645 ?
Cu5 O9 K2 96.74(16) . 1_645 ?
K1 O9 K2 14.5(5) 1_645 1_645 ?

_refine_diff_density_max         1.119
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.181



_exptl_crystal_recrystallization_method 'From the Melt'
_chemical_compound_source        'analogue of fumarolic shchurovskyite'
_exptl_crystal_preparation       'Magnetic properties'
