# Supplementary Information (SI) for Materials Advances.
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2468965'
loop_
_audit_author_name
_audit_author_address
'Morgane POUPON'
;Institute of Physics of the Czech
Czech Republic
;
_audit_update_record             
;
2025-07-01 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     'C2 H2 Cl1 Cu1 O4 Rb1'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C2 H2 Cl1 Cu1 O4 Rb1'
_chemical_formula_weight         274.5
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yabc'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2

_cell_length_a                   8.242(2)
_cell_length_b                   7.979(2)
_cell_length_c                   9.723(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.40(3)
_cell_angle_gamma                90
_cell_volume                     636.5(3)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    4125
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      28.83
_cell_measurement_temperature    300.1(4)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.8645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             516

_exptl_absorpt_coefficient_mu    11.382
_exptl_crystal_description       block
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.269
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            green
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_T_max  1
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      300.1
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            9955
_diffrn_reflns_theta_min         3.1
_diffrn_reflns_theta_max         29.43
_diffrn_reflns_theta_full        28.3
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.028
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             1645
_reflns_number_gt                1329
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_gt          0.0541
_refine_ls_R_factor_all          0.0365
_refine_ls_wR_factor_ref         0.0576
_refine_ls_goodness_of_fit_ref   1.2947
_refine_ls_goodness_of_fit_gt    1.3601
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1645
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_number_constraints    8
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0033
_refine_ls_shift/su_mean         0.0004
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       2170(90)
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cu 0.3201 1.2651 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Rb -0.9393 2.9676 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb -0.01499(4) 0.52896(4) 0.26858(3) Uani 0.03449(12) 4 1 d . . .
Cu2 Cu 0.38405(4) 0.61818(5) 0.51068(3) Uani 0.02161(12) 4 1 d . . .
Cl1 Cl 0.16548(9) 0.79632(10) 0.56700(8) Uani 0.0322(2) 4 1 d . . .
O1 O -0.2490(2) 0.5895(3) 0.4757(2) Uani 0.0305(7) 4 1 d . . .
O2 O 0.3428(3) 0.6045(3) 0.3089(2) Uani 0.0333(7) 4 1 d . . .
O3 O 0.4710(3) 0.5987(3) 0.7056(2) Uani 0.0315(7) 4 1 d . . .
O4 O 0.5578(3) 0.7859(3) 0.4840(2) Uani 0.0324(7) 4 1 d . . .
C1 C 0.4206(4) 0.5001(4) 0.2442(3) Uani 0.0299(10) 4 1 d . . .
C2 C -0.2997(4) 0.7366(4) 0.4728(3) Uani 0.0297(10) 4 1 d . . .
H1c1 H 0.394537 0.495467 0.145968 Uiso 0.0359 4 1 d . . .
H1c2 H -0.220418 0.822152 0.460593 Uiso 0.0357 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rb1 Rb1 . 3_566 4.5073(19) ?
Rb1 Cu2 . . 3.925(2) ?
Rb1 Cu2 . 4_464 3.8095(14) ?
Rb1 Cl1 . 3_566 3.3471(15) ?
Rb1 Cl1 . 4_464 3.4274(18) ?
Rb1 O1 . . 2.956(3) ?
Rb1 O2 . . 2.999(3) ?
Cu2 Cl1 . . 2.3981(12) ?
Cu2 O1 . 3_566 2.008(2) ?
Cu2 O2 . . 1.962(2) ?
Cu2 O3 . . 1.968(2) ?
Cu2 O4 . . 1.995(2) ?
O1 C2 . . 1.245(4) ?
O2 C1 . . 1.255(4) ?
O3 C1 . 3_666 1.255(4) ?
O4 C2 . 1_655 1.253(4) ?
C1 H1c1 . . 0.96 ?
C2 H1c2 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Rb1 Rb1 Cu2 3_566 . . 57.03(3) ?
Rb1 Rb1 Cu2 3_566 . 4_464 136.133(15) ?
Rb1 Rb1 Cl1 3_566 . 3_566 55.36(2) ?
Rb1 Rb1 Cl1 3_566 . 4_464 125.42(3) ?
Rb1 Rb1 O1 3_566 . . 46.74(5) ?
Rb1 Rb1 O2 3_566 . . 85.95(5) ?
Cu2 Rb1 Cu2 . . 4_464 112.30(2) ?
Cu2 Rb1 Cl1 . . 3_566 100.45(2) ?
Cu2 Rb1 Cl1 . . 4_464 145.53(2) ?
Cu2 Rb1 O1 . . . 97.20(5) ?
Cu2 Rb1 O2 . . . 29.21(5) ?
Cu2 Rb1 Cl1 4_464 . 3_566 145.05(2) ?
Cu2 Rb1 Cl1 4_464 . 4_464 38.25(2) ?
Cu2 Rb1 O1 4_464 . . 102.21(5) ?
Cu2 Rb1 O2 4_464 . . 95.08(5) ?
Cl1 Rb1 Cl1 3_566 . 4_464 106.81(3) ?
Cl1 Rb1 O1 3_566 . . 60.43(5) ?
Cl1 Rb1 O2 3_566 . . 119.83(5) ?
Cl1 Rb1 O1 4_464 . . 78.91(5) ?
Cl1 Rb1 O2 4_464 . . 133.32(5) ?
O1 Rb1 O2 . . . 125.07(6) ?
Rb1 Cu2 Rb1 . . 4_565 130.353(19) ?
Rb1 Cu2 Cl1 . . . 68.86(3) ?
Rb1 Cu2 O1 . . 3_566 56.73(6) ?
Rb1 Cu2 O2 . . . 48.22(7) ?
Rb1 Cu2 O3 . . . 140.52(7) ?
Rb1 Cu2 O4 . . . 127.94(6) ?
Rb1 Cu2 Cl1 4_565 . . 62.22(3) ?
Rb1 Cu2 O1 4_565 . 3_566 130.89(7) ?
Rb1 Cu2 O2 4_565 . . 134.89(7) ?
Rb1 Cu2 O3 4_565 . . 52.21(7) ?
Rb1 Cu2 O4 4_565 . . 58.31(7) ?
Cl1 Cu2 O1 . . 3_566 92.35(7) ?
Cl1 Cu2 O2 . . . 101.42(7) ?
Cl1 Cu2 O3 . . . 92.30(7) ?
Cl1 Cu2 O4 . . . 101.29(7) ?
O1 Cu2 O2 3_566 . . 88.58(9) ?
O1 Cu2 O3 3_566 . . 91.45(9) ?
O1 Cu2 O4 3_566 . . 166.34(9) ?
O2 Cu2 O3 . . . 166.26(10) ?
O2 Cu2 O4 . . . 88.07(9) ?
O3 Cu2 O4 . . . 88.69(9) ?
Rb1 Cl1 Rb1 3_566 . 4_565 109.97(3) ?
Rb1 Cl1 Cu2 3_566 . . 88.26(3) ?
Rb1 Cl1 Cu2 4_565 . . 79.54(3) ?
Rb1 O1 Cu2 . . 3_566 108.15(9) ?
Rb1 O1 C2 . . . 112.21(19) ?
Cu2 O1 C2 3_566 . . 126.3(2) ?
Rb1 O2 Cu2 . . . 102.57(9) ?
Rb1 O2 C1 . . . 110.11(19) ?
Cu2 O2 C1 . . . 119.3(2) ?
Cu2 O3 C1 . . 3_666 127.2(2) ?
Cu2 O4 C2 . . 1_655 119.4(2) ?
O2 C1 O3 . . 3_666 126.9(3) ?
O2 C1 H1c1 . . . 116.54 ?
O3 C1 H1c1 3_666 . . 116.54 ?
O1 C2 O4 . . 1_455 127.5(3) ?
O1 C2 H1c2 . . . 116.23 ?
O4 C2 H1c2 1_455 . . 116.23 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


# For import please use the tool:
#"Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
   11    0    0    1    0
 4.697964 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.217134 0.000000 0.000000 0.000000 0.000000 0.000000      100000
Rb1       1  2     1.000000-0.014992 0.528964 0.268575
 0.032838 0.035632 0.035455-0.001120 0.005633 0.006067      0111111111
Cu2       2  2     1.000000 0.384052 0.618181 0.510683
 0.022161 0.020882 0.021884 0.000368 0.002636 0.000131      0111111111
Cl1       6  2     1.000000 0.165479 0.796323 0.567003
 0.030701 0.028594 0.038126 0.009004 0.008010 0.003091      0111111111
O1        3  2     1.000000-0.248978 0.589526 0.475664
 0.026380 0.024383 0.041776-0.004353 0.008912-0.000931      0111111111
O2        3  2     1.000000 0.342769 0.604495 0.308885
 0.033792 0.044134 0.021683 0.007545 0.001048-0.000517      0111111111
O3        3  2     1.000000 0.471044 0.598745 0.705590
 0.039791 0.031072 0.022756 0.004423-0.002090 0.000581      0111111111
O4        3  2     1.000000 0.557755 0.785930 0.484013
 0.030625 0.022398 0.045158-0.001497 0.008517 0.002678      0111111111
C1        4  2     1.000000 0.420626 0.500136 0.244228
 0.033242 0.035815 0.019885-0.003827-0.001627 0.001923      0111111111
C2        4  2     1.000000-0.299699 0.736600 0.472803
 0.033996 0.024996 0.030772-0.010178 0.005770-0.000452      0111111111
H1c1      5  1     1.000000 0.394537 0.495467 0.145968
 0.035891 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c2      5  1     1.000000-0.220418 0.822152 0.460593
 0.035699 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
--------------------------   s.u. block   --------------------------------------
 0.008777 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.009213 0.000000 0.000000 0.000000 0.000000 0.000000
Rb1                0.000000 0.000039 0.000043 0.000033
 0.000195 0.000212 0.000198 0.000141 0.000136 0.000143
Cu2                0.000000 0.000042 0.000045 0.000034
 0.000198 0.000207 0.000199 0.000143 0.000141 0.000141
Cl1                0.000000 0.000093 0.000100 0.000079
 0.000404 0.000426 0.000435 0.000335 0.000341 0.000347
O1                 0.000000 0.000248 0.000266 0.000224
 0.001127 0.001205 0.001295 0.000942 0.000982 0.000994
O2                 0.000000 0.000269 0.000288 0.000209
 0.001210 0.001434 0.001074 0.001108 0.000940 0.001015
O3                 0.000000 0.000272 0.000279 0.000203
 0.001284 0.001273 0.001106 0.001035 0.000957 0.000941
O4                 0.000000 0.000261 0.000267 0.000223
 0.001204 0.001178 0.001320 0.001001 0.001014 0.001017
C1                 0.000000 0.000402 0.000408 0.000318
 0.001757 0.001924 0.001538 0.001492 0.001320 0.001358
C2                 0.000000 0.000383 0.000390 0.000294
 0.001779 0.001755 0.001636 0.001426 0.001382 0.001352
H1c1               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c2               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
--------------------------   Fourier maxima   ----------------------------------
    1    1    1
Max1      1  1     1.000000 0.802359 0.023657-0.010151      000  0  0  0
     0.34     0.16
Max2      1  1     1.000000 0.450024 0.150015-0.004984      000  0  0  0
     0.39     0.16
Max3      1  1     1.000000 0.480337 0.102548 0.226954      000  0  0  0
     0.34     0.15
Max4      1  1     1.000000 0.251693 0.211237 0.978024      000  0  0  0
     0.47     0.15
Max5      1  1     1.000000 0.817168 0.070051 0.071840      000  0  0  0
     0.40     0.15
Max6      1  1     1.000000 0.405116 0.083365 0.762282      000  0  0  0
     0.42     0.14
Max7      1  1     1.000000 0.476922 0.223672 0.495821      000  0  0  0
     0.38     0.14
Max8      1  1     1.000000 0.754832 0.132912 0.013302      000  0  0  0
     0.46     0.14
Max9      1  1     1.000000-0.000970 0.065635 0.497380      000  0  0  0
     0.42     0.13
Max10     1  1     1.000000 0.645246 0.134655 0.975033      000  0  0  0
     0.33     0.13
--------------------------   Fourier minima   ----------------------------------
    1    1    1
Min1      1  1     1.000000 0.109967 0.123840 0.883352      000  0  0  0
     0.38     0.14
Min2      1  1     1.000000 0.170644 0.110290 0.656735      000  0  0  0
     0.30     0.13
Min3      1  1     1.000000 0.836804 0.123761 0.208422      000  0  0  0
     0.37     0.13
Min4      1  1     1.000000 0.661227 0.165053 0.102328      000  0  0  0
     0.39     0.13
Min5      1  1     1.000000 0.083215 0.083539 0.957782      000  0  0  0
     0.25     0.13
#--------------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2020
title id00004139_198.ab.22_g_mo_rt_1_shelxt_a.res in p2(1)/n
cell 8.2417 7.9788 9.7226 90 95.404 90
esdcell 0.002 0.002 0.002 0 0.03 0
spgroup P21/n 14 22
lattice P
symmetry x y z
symmetry -x+1/2 y+1/2 -z+1/2
symmetry -x -y -z
symmetry x+1/2 -y+1/2 z+1/2
unitsnumb 4
atlist Rb Cu O4 C2 H2 Cl
formtab -62
atom Rb atradius 2.5 color 255000153
atom Cu atradius 1.28 color 34071220
atom O atradius 0.74 color 254003000
atom C atradius 0.77 color 128073041
atom H atradius 0.46 color 255204204
atom Cl atradius 0.99 color 49252002
roundmethod 1
end
*******************************************************************************
refine
  cycles 100
  iext 1 itypex 1 idistr 1 radius 0.01
  keep hydro triang C1 2 1 O3#s3t1,1,1 O2 0.96 H1c1
  keep ADP riding C1 1.2 H1c1
  keep hydro triang C2 2 1 O1 O4#t-1,0,0 0.96 H1c2
  keep ADP riding C2 1.2 H1c2
end refine
fourier
  maptype 6 positive 10 negative 5
end fourier
dist
  angles 1
end dist
contour
end contour
;




