# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_NaCu4Te2Cl5O6
_database_code_depnum_ccdc_archive 'CCDC 1974344'
loop_
_audit_author_name
_audit_author_address
'minfeng Lu'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2020-06-12 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Cl5 Cu4 Na1 O6 Te2'
_chemical_formula_weight         805.6
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_Int_Tables_number      12

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z

_cell_length_a                   8.5293(4)
_cell_length_b                   9.2530(4)
_cell_length_c                   10.6835(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.676(4)
_cell_angle_gamma                90
_cell_volume                     811.80(7)

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            2

_cell_measurement_reflns_used    818
_cell_measurement_theta_min      3.3165
_cell_measurement_theta_max      20.78
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    3.2959
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             728

_exptl_absorpt_coefficient_mu    9.544
_exptl_crystal_description       transparent
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.025
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'light green'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_T_max  0.7457
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      293
_diffrn_source                   ?
_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       CCD
_diffrn_measurement_device_type  "Bruker Smart APEX II'"
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            6937
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_av_unetI/netI     0.053
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_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             1080
_reflns_number_gt                781
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_gt          0.0657
_refine_ls_R_factor_all          0.0810
_refine_ls_wR_factor_ref         0.0677
_refine_ls_goodness_of_fit_ref   2.34
_refine_ls_goodness_of_fit_gt    2.69
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1080
_refine_ls_number_parameters     46
_refine_ls_number_restraints     0
_refine_ls_number_constraints    1
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0340
_refine_ls_shift/su_mean         0.0069
_refine_diff_density_max         2.22
_refine_diff_density_min         -1.73
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_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
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'
F 0.0171 0.0103 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mn 0.3368 0.7283 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Na 0.0362 0.0249 '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'
Te -0.5308 1.6751 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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
Na1 Na 0 0 0.5 Uani 0.045(5) 2 1 d . . .
Cu1 Cu -0.14895(18) 0.17339(15) 0.12025(14) Uani 0.0196(5) 8 1 d . . .
Te1 Te 0.20837(14) 0 0.18445(11) Uani 0.0160(4) 4 1 d . . .
Cl1 Cl -0.0088(9) 0.2485(8) 0.3201(7) Uiso 0.0058(10) 8 0.375 d . . .
Cl1' Cl -0.0494(9) 0.2350(8) 0.3290(8) Uiso 0.0058(10) 8 0.375 d . . .
Cl2 Cl 0.6160(10) 0 0.1327(8) Uani 0.018(3) 4 0.5 d . . .
Cl3 Cl 0.7225(18) 0 0.4803(16) Uani 0.076(7) 4 0.5 d . . .
O1 O -0.0181(14) 0 0.1380(11) Uiso 0.022(3) 4 1 d . . .
O2 O 0.2189(10) 0.1560(8) 0.0738(8) Uiso 0.0207(19) 8 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
Na1 Cl1 . . 2.985(8) ?
Na1 Cl1 . 2_556 2.985(8) ?
Na1 Cl1 . 3_556 2.985(8) ?
Na1 Cl1 . 4_555 2.985(8) ?
Na1 Cl1' . . 2.798(8) ?
Na1 Cl1' . 2_556 2.798(8) ?
Na1 Cl1' . 3_556 2.798(8) ?
Na1 Cl1' . 4_555 2.798(8) ?
Na1 Cl3 . 1_455 2.319(16) ?
Na1 Cl3 . 2_656 2.319(16) ?
Cu1 Cl1 . . 2.256(7) ?
Cu1 Cl1' . . 2.235(8) ?
Cu1 Cl2 . 1_455 2.599(7) ?
Cu1 O1 . . 1.934(7) ?
Cu1 O2 . 2_555 2.003(8) ?
Cu1 O2 . 8_455 1.925(8) ?
Te1 O1 . . 1.860(12) ?
Te1 O2 . . 1.883(8) ?
Te1 O2 . 4_555 1.883(8) ?
Cl1 Cl1' . . 0.403(12) ?

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
Cl1 Na1 Cl1 . . 2_556 79.2(2) ?
Cl1 Na1 Cl1 . . 3_556 180.0(5) ?
Cl1 Na1 Cl1 . . 4_555 100.8(2) ?
Cl1 Na1 Cl1' . . . 7.1(2) ?
Cl1 Na1 Cl1' . . 2_556 78.2(2) ?
Cl1 Na1 Cl1' . . 3_556 172.9(2) ?
Cl1 Na1 Cl1' . . 4_555 101.8(2) ?
Cl1 Na1 Cl3 . . 1_455 95.4(3) ?
Cl1 Na1 Cl3 . . 2_656 84.6(3) ?
Cl1 Na1 Cl1 2_556 . 3_556 100.8(2) ?
Cl1 Na1 Cl1 2_556 . 4_555 180.0(5) ?
Cl1 Na1 Cl1' 2_556 . . 78.2(2) ?
Cl1 Na1 Cl1' 2_556 . 2_556 7.1(2) ?
Cl1 Na1 Cl1' 2_556 . 3_556 101.8(2) ?
Cl1 Na1 Cl1' 2_556 . 4_555 172.9(2) ?
Cl1 Na1 Cl3 2_556 . 1_455 84.6(3) ?
Cl1 Na1 Cl3 2_556 . 2_656 95.4(3) ?
Cl1 Na1 Cl1 3_556 . 4_555 79.2(2) ?
Cl1 Na1 Cl1' 3_556 . . 172.9(2) ?
Cl1 Na1 Cl1' 3_556 . 2_556 101.8(2) ?
Cl1 Na1 Cl1' 3_556 . 3_556 7.1(2) ?
Cl1 Na1 Cl1' 3_556 . 4_555 78.2(2) ?
Cl1 Na1 Cl3 3_556 . 1_455 84.6(3) ?
Cl1 Na1 Cl3 3_556 . 2_656 95.4(3) ?
Cl1 Na1 Cl1' 4_555 . . 101.8(2) ?
Cl1 Na1 Cl1' 4_555 . 2_556 172.9(2) ?
Cl1 Na1 Cl1' 4_555 . 3_556 78.2(2) ?
Cl1 Na1 Cl1' 4_555 . 4_555 7.1(2) ?
Cl1 Na1 Cl3 4_555 . 1_455 95.4(3) ?
Cl1 Na1 Cl3 4_555 . 2_656 84.6(3) ?
Cl1' Na1 Cl1' . . 2_556 78.0(2) ?
Cl1' Na1 Cl1' . . 3_556 180.0(5) ?
Cl1' Na1 Cl1' . . 4_555 102.0(2) ?
Cl1' Na1 Cl3 . . 1_455 88.3(3) ?
Cl1' Na1 Cl3 . . 2_656 91.7(3) ?
Cl1' Na1 Cl1' 2_556 . 3_556 102.0(2) ?
Cl1' Na1 Cl1' 2_556 . 4_555 180.0(5) ?
Cl1' Na1 Cl3 2_556 . 1_455 91.7(3) ?
Cl1' Na1 Cl3 2_556 . 2_656 88.3(3) ?
Cl1' Na1 Cl1' 3_556 . 4_555 78.0(2) ?
Cl1' Na1 Cl3 3_556 . 1_455 91.7(3) ?
Cl1' Na1 Cl3 3_556 . 2_656 88.3(3) ?
Cl1' Na1 Cl3 4_555 . 1_455 88.3(3) ?
Cl1' Na1 Cl3 4_555 . 2_656 91.7(3) ?
Cl3 Na1 Cl3 1_455 . 2_656 180.0(5) ?
Cl1 Cu1 Cl1' . . . 10.3(3) ?
Cl1 Cu1 Cl2 . . 1_455 111.1(3) ?
Cl1 Cu1 O1 . . . 91.1(4) ?
Cl1 Cu1 O2 . . 2_555 159.6(3) ?
Cl1 Cu1 O2 . . 8_455 96.6(3) ?
Cl1' Cu1 Cl2 . . 1_455 101.3(3) ?
Cl1' Cu1 O1 . . . 93.5(4) ?
Cl1' Cu1 O2 . . 2_555 168.5(3) ?
Cl1' Cu1 O2 . . 8_455 94.9(3) ?
Cl2 Cu1 O1 1_455 . . 85.2(3) ?
Cl2 Cu1 O2 1_455 . 2_555 89.2(3) ?
Cl2 Cu1 O2 1_455 . 8_455 96.5(3) ?
O1 Cu1 O2 . . 2_555 92.2(4) ?
O1 Cu1 O2 . . 8_455 170.9(5) ?
O2 Cu1 O2 2_555 . 8_455 79.0(3) ?
O1 Te1 O2 . . . 93.1(3) ?
O1 Te1 O2 . . 4_555 93.1(3) ?
O2 Te1 O2 . . 4_555 100.1(4) ?
Na1 Cl1 Cu1 . . . 106.7(3) ?
Na1 Cl1 Cl1' . . . 58.8(14) ?
Cu1 Cl1 Cl1' . . . 81.8(15) ?
Na1 Cl1' Cu1 . . . 113.8(3) ?
Na1 Cl1' Cl1 . . . 114.1(15) ?
Cu1 Cl1' Cl1 . . . 87.9(15) ?
Cu1 Cl2 Cu1 1_655 . 4_655 76.2(3) ?
Cu1 O1 Cu1 . . 4_555 112.1(6) ?
Cu1 O1 Te1 . . . 123.8(3) ?
Cu1 O1 Te1 4_555 . . 123.8(3) ?
Cu1 O2 Cu1 2_555 . 8_555 101.0(4) ?
Cu1 O2 Te1 2_555 . . 131.3(4) ?
Cu1 O2 Te1 8_555 . . 126.2(4) ?

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
? ? ? ? ? ? ? ? ? ? ?


####################################################################### 
# 
# 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_Cs(NH4)Cu4Te2O6Cl6
_database_code_depnum_ccdc_archive 'CCDC 1974474'
loop_
_audit_author_name
_audit_author_address
'minfeng Lu'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2020-06-12 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Cl6 Cs1 Cu4 H4 N1 O6 Te2'
_chemical_formula_weight         969
_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/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_Int_Tables_number      11

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

_cell_length_a                   8.5762(2)
_cell_length_b                   9.1840(2)
_cell_length_c                   10.5385(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.2405(14)
_cell_angle_gamma                90
_cell_volume                     814.13(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            2

_cell_measurement_reflns_used    688
_cell_measurement_theta_min      2.953
_cell_measurement_theta_max      28.5
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    3.953
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             872

_exptl_absorpt_coefficient_mu    11.867
_exptl_crystal_description       transparent
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'dark green'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_correction_T_max  0.7457
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      293
_diffrn_source                   ?
_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       CCD
_diffrn_measurement_device_type  "Bruker Smart APEX II'"
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            15325
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_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             2150
_reflns_number_gt                1344
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_gt          0.0528
_refine_ls_R_factor_all          0.0779
_refine_ls_wR_factor_ref         0.0585
_refine_ls_goodness_of_fit_ref   1.36
_refine_ls_goodness_of_fit_gt    1.56
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         2150
_refine_ls_number_parameters     77
_refine_ls_number_restraints     0
_refine_ls_number_constraints    17
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0004F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0442
_refine_ls_shift/su_mean         0.0073
_refine_diff_density_max         1.33
_refine_diff_density_min         -2.76
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_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
Cl 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cs -0.3680 2.1192 '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'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 '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'
Te -0.5308 1.6751 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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
Cs1 Cs 0.75353(13) 0.75 0.02617(9) Uani 0.0392(4) 2 1 d . . .
Cu1 Cu 0.03258(13) 0.57622(12) 0.37955(10) Uani 0.0179(4) 4 1 d . . .
Cu2 Cu 0.46329(13) 0.57495(12) 0.61900(10) Uani 0.0175(4) 4 1 d . . .
Te1 Te 0.35206(10) 0.75 0.31460(7) Uani 0.0142(3) 2 1 d . . .
Te2 Te -0.15340(10) 0.25 0.31454(7) Uani 0.0136(3) 2 1 d . . .
Cl1 Cl 0.4725(3) 0.5188(3) 0.8264(2) Uani 0.0312(9) 4 1 d . . .
Cl2 Cl -0.2087(4) 0.75 0.3578(3) Uani 0.0248(11) 2 1 d . . .
Cl3 Cl 0.0645(3) 0.4865(3) 0.1862(2) Uani 0.0330(9) 4 1 d . . .
Cl4 Cl 0.6761(10) 0.75 0.6275(9) Uani 0.144 2 1 d . . .
O1 O 0.1497(10) 0.75 0.3612(8) Uiso 0.0199(19) 2 1 d . . .
O2 O -0.0723(7) 0.4036(7) 0.4240(6) Uiso 0.0195(14) 4 1 d . . .
O3 O 0.4288(7) 0.5952(7) 0.4260(6) Uiso 0.0222(14) 4 1 d . . .
O4 O 0.3489(10) 0.75 0.6278(8) Uiso 0.0187(19) 2 1 d . . .
N1 N 0.746451 0.25 -0.005172 Uiso 0.0862 2 1 d . . .
H1 H 0.726544 0.323561 0.038808 Uiso 0.038 4 1 d . . .
H2 H 0.850529 0.25 0.008112 Uiso 0.038 2 1 d . . .
H3 H 0.712213 0.25 -0.077007 Uiso 0.038 2 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
Cs1 Cu1 . 1_655 4.3207(13) ?
Cs1 Cu1 . 4_665 4.3207(13) ?
Cs1 Cl1 . 1_554 3.574(3) ?
Cs1 Cl1 . 2_656 3.666(3) ?
Cs1 Cl1 . 3_666 3.666(3) ?
Cs1 Cl1 . 4_564 3.574(3) ?
Cs1 Cl2 . 1_655 3.447(3) ?
Cs1 Cl3 . 1_655 3.750(3) ?
Cs1 Cl3 . 2_655 3.677(3) ?
Cs1 Cl3 . 3_665 3.677(3) ?
Cs1 Cl3 . 4_665 3.750(3) ?
Cs1 H2 . 2_755 3.4841(11) ?
Cu1 Cl2 . . 2.587(3) ?
Cu1 Cl3 . . 2.264(3) ?
Cu1 O1 . . 1.916(5) ?
Cu1 O2 . . 1.925(6) ?
Cu1 O2 . 3_566 2.040(6) ?
Cu2 Cl1 . . 2.232(3) ?
Cu2 Cl4 . . 2.421(7) ?
Cu2 O3 . . 2.006(6) ?
Cu2 O3 . 3_666 1.922(7) ?
Cu2 O4 . . 1.895(5) ?
Te1 O1 . . 1.893(9) ?
Te1 O3 . . 1.879(6) ?
Te1 O3 . 4_565 1.879(6) ?
Te2 O2 . . 1.868(6) ?
Te2 O2 . 4_555 1.868(6) ?
Te2 O4 . 2_546 1.892(9) ?
N1 H1 . . 0.85512(3) ?
N1 H1 . 4_555 0.85512(3) ?
N1 H2 . . 0.87613(4) ?
N1 H3 . . 0.75674(3) ?

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
Cu1 Cs1 Cu1 1_655 . 4_665 43.35(2) ?
Cu1 Cs1 Cl1 1_655 . 1_554 119.00(4) ?
Cu1 Cs1 Cl1 1_655 . 2_656 97.66(4) ?
Cu1 Cs1 Cl1 1_655 . 3_666 68.64(4) ?
Cu1 Cs1 Cl1 1_655 . 4_564 157.49(5) ?
Cu1 Cs1 Cl2 1_655 . 1_655 36.79(5) ?
Cu1 Cs1 Cl3 1_655 . 1_655 31.58(4) ?
Cu1 Cs1 Cl3 1_655 . 2_655 120.88(5) ?
Cu1 Cs1 Cl3 1_655 . 3_665 94.41(4) ?
Cu1 Cs1 Cl3 1_655 . 4_665 67.97(4) ?
Cu1 Cs1 H2 1_655 . 2_755 72.67(2) ?
Cu1 Cs1 Cl1 4_665 . 1_554 157.49(5) ?
Cu1 Cs1 Cl1 4_665 . 2_656 68.64(4) ?
Cu1 Cs1 Cl1 4_665 . 3_666 97.66(4) ?
Cu1 Cs1 Cl1 4_665 . 4_564 119.00(4) ?
Cu1 Cs1 Cl2 4_665 . 1_655 36.79(5) ?
Cu1 Cs1 Cl3 4_665 . 1_655 67.97(4) ?
Cu1 Cs1 Cl3 4_665 . 2_655 94.41(4) ?
Cu1 Cs1 Cl3 4_665 . 3_665 120.88(5) ?
Cu1 Cs1 Cl3 4_665 . 4_665 31.58(4) ?
Cu1 Cs1 H2 4_665 . 2_755 72.67(2) ?
Cl1 Cs1 Cl1 1_554 . 2_656 107.34(7) ?
Cl1 Cs1 Cl1 1_554 . 3_666 59.86(5) ?
Cl1 Cs1 Cl1 1_554 . 4_564 72.90(6) ?
Cl1 Cs1 Cl2 1_554 . 1_655 121.11(6) ?
Cl1 Cs1 Cl3 1_554 . 1_655 102.73(6) ?
Cl1 Cs1 Cl3 1_554 . 2_655 108.06(6) ?
Cl1 Cs1 Cl3 1_554 . 3_665 66.93(6) ?
Cl1 Cs1 Cl3 1_554 . 4_665 170.86(7) ?
Cl1 Cs1 H2 1_554 . 2_755 119.87(5) ?
Cl1 Cs1 Cl1 2_656 . 3_666 84.66(6) ?
Cl1 Cs1 Cl1 2_656 . 4_564 59.86(5) ?
Cl1 Cs1 Cl2 2_656 . 1_655 61.53(5) ?
Cl1 Cs1 Cl3 2_656 . 1_655 129.24(6) ?
Cl1 Cs1 Cl3 2_656 . 2_655 100.51(6) ?
Cl1 Cs1 Cl3 2_656 . 3_665 167.91(6) ?
Cl1 Cs1 Cl3 2_656 . 4_665 76.30(6) ?
Cl1 Cs1 H2 2_656 . 2_755 130.58(4) ?
Cl1 Cs1 Cl1 3_666 . 4_564 107.34(7) ?
Cl1 Cs1 Cl2 3_666 . 1_655 61.53(5) ?
Cl1 Cs1 Cl3 3_666 . 1_655 76.30(6) ?
Cl1 Cs1 Cl3 3_666 . 2_655 167.91(6) ?
Cl1 Cs1 Cl3 3_666 . 3_665 100.51(6) ?
Cl1 Cs1 Cl3 3_666 . 4_665 129.24(6) ?
Cl1 Cs1 H2 3_666 . 2_755 130.58(4) ?
Cl1 Cs1 Cl2 4_564 . 1_655 121.11(6) ?
Cl1 Cs1 Cl3 4_564 . 1_655 170.86(7) ?
Cl1 Cs1 Cl3 4_564 . 2_655 66.93(6) ?
Cl1 Cs1 Cl3 4_564 . 3_665 108.06(6) ?
Cl1 Cs1 Cl3 4_564 . 4_665 102.73(6) ?
Cl1 Cs1 H2 4_564 . 2_755 119.87(5) ?
Cl2 Cs1 Cl3 1_655 . 1_655 68.03(6) ?
Cl2 Cs1 Cl3 1_655 . 2_655 130.54(6) ?
Cl2 Cs1 Cl3 1_655 . 3_665 130.54(6) ?
Cl2 Cs1 Cl3 1_655 . 4_665 68.03(6) ?
Cl2 Cs1 H2 1_655 . 2_755 101.78(6) ?
Cl3 Cs1 Cl3 1_655 . 2_655 107.81(7) ?
Cl3 Cs1 Cl3 1_655 . 3_665 62.84(6) ?
Cl3 Cs1 Cl3 1_655 . 4_665 80.40(6) ?
Cl3 Cs1 H2 1_655 . 2_755 54.87(5) ?
Cl3 Cs1 Cl3 2_655 . 3_665 72.40(6) ?
Cl3 Cs1 Cl3 2_655 . 4_665 62.84(6) ?
Cl3 Cs1 H2 2_655 . 2_755 53.06(4) ?
Cl3 Cs1 Cl3 3_665 . 4_665 107.81(7) ?
Cl3 Cs1 H2 3_665 . 2_755 53.06(4) ?
Cl3 Cs1 H2 4_665 . 2_755 54.87(5) ?
Cs1 Cu1 Cl2 1_455 . . 52.91(8) ?
Cs1 Cu1 Cl3 1_455 . . 60.16(7) ?
Cs1 Cu1 O1 1_455 . . 79.5(2) ?
Cs1 Cu1 O2 1_455 . . 107.91(16) ?
Cs1 Cu1 O2 1_455 . 3_566 142.74(18) ?
Cl2 Cu1 Cl3 . . . 112.33(10) ?
Cl2 Cu1 O1 . . . 84.4(2) ?
Cl2 Cu1 O2 . . . 97.26(19) ?
Cl2 Cu1 O2 . . 3_566 90.34(19) ?
Cl3 Cu1 O1 . . . 93.1(3) ?
Cl3 Cu1 O2 . . . 93.6(2) ?
Cl3 Cu1 O2 . . 3_566 157.09(19) ?
O1 Cu1 O2 . . . 171.8(3) ?
O1 Cu1 O2 . . 3_566 92.3(3) ?
O2 Cu1 O2 . . 3_566 79.7(2) ?
Cl1 Cu2 Cl4 . . . 103.6(2) ?
Cl1 Cu2 O3 . . . 169.8(2) ?
Cl1 Cu2 O3 . . 3_666 97.3(2) ?
Cl1 Cu2 O4 . . . 93.9(3) ?
Cl4 Cu2 O3 . . . 86.4(3) ?
Cl4 Cu2 O3 . . 3_666 98.8(3) ?
Cl4 Cu2 O4 . . . 80.1(3) ?
O3 Cu2 O3 . . 3_666 78.9(3) ?
O3 Cu2 O4 . . . 89.7(3) ?
O3 Cu2 O4 3_666 . . 168.7(3) ?
O1 Te1 O3 . . . 93.7(3) ?
O1 Te1 O3 . . 4_565 93.7(3) ?
O3 Te1 O3 . . 4_565 98.3(3) ?
O2 Te2 O2 . . 4_555 98.0(2) ?
O2 Te2 O4 . . 2_546 92.8(3) ?
O2 Te2 O4 4_555 . 2_546 92.8(3) ?
Cs1 Cl1 Cs1 1_556 . 2_646 120.14(7) ?
Cs1 Cl1 Cu2 1_556 . . 109.30(10) ?
Cs1 Cl1 Cu2 2_646 . . 130.54(10) ?
Cs1 Cl2 Cu1 1_455 . . 90.30(10) ?
Cs1 Cl2 Cu1 1_455 . 4_565 90.30(10) ?
Cu1 Cl2 Cu1 . . 4_565 76.17(10) ?
Cs1 Cl3 Cs1 1_455 . 2_645 117.16(6) ?
Cs1 Cl3 Cu1 1_455 . . 88.25(9) ?
Cs1 Cl3 Cu1 2_645 . . 154.56(10) ?
Cu2 Cl4 Cu2 . . 4_565 83.2(3) ?
Cu1 O1 Cu1 . . 4_565 112.8(5) ?
Cu1 O1 Te1 . . . 123.5(2) ?
Cu1 O1 Te1 4_565 . . 123.5(2) ?
Cu1 O2 Cu1 . . 3_566 100.3(3) ?
Cu1 O2 Te2 . . . 127.4(3) ?
Cu1 O2 Te2 3_566 . . 131.6(3) ?
Cu2 O3 Cu2 . . 3_666 101.1(3) ?
Cu2 O3 Te1 . . . 131.9(3) ?
Cu2 O3 Te1 3_666 . . 126.0(3) ?
Cu2 O4 Cu2 . . 4_565 116.1(5) ?
Cu2 O4 Te2 . . 2_556 121.0(3) ?
Cu2 O4 Te2 4_565 . 2_556 121.0(3) ?
H1 N1 H1 . . 4_555 104.3800(15) ?
H1 N1 H2 . . . 102.6044(9) ?
H1 N1 H3 . . . 117.5606(9) ?
H1 N1 H2 4_555 . . 102.6044(9) ?
H1 N1 H3 4_555 . . 117.5606(9) ?
H2 N1 H3 . . . 110.1456(15) ?
Cs1 H2 N1 2_745 . . 165.146(15) ?

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
N1 H3 Te1 . . 2_645 0.76 2.4566(8) 3.2051(8) 170.34(2) ?


####################################################################### 
# 
# 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_K(NH4)Cu4Te2Cl6O6
_database_code_depnum_ccdc_archive 'CCDC 1974473'
loop_
_audit_author_name
_audit_author_address
'minfeng Lu'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2020-05-18 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Cl6 Cu4 H4 K1 N1 O6 Te2'
_chemical_formula_weight         875.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_Int_Tables_number      12

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z

_cell_length_a                   8.7465(4)
_cell_length_b                   9.1357(4)
_cell_length_c                   10.0174(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.648(4)
_cell_angle_gamma                90
_cell_volume                     800.39(6)

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            2

_cell_measurement_reflns_used    283
_cell_measurement_theta_min      3.8425
_cell_measurement_theta_max      27.005
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    3.6316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             800

_exptl_absorpt_coefficient_mu    10.089
_exptl_crystal_description       transparent
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.027
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'dark green'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_absorpt_correction_T_min  0.5986
_exptl_absorpt_correction_T_max  0.7457
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      293
_diffrn_source                   ?
_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       CCD
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            7235
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_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             1063
_reflns_number_gt                778
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_gt          0.0865
_refine_ls_R_factor_all          0.1115
_refine_ls_wR_factor_ref         0.1105
_refine_ls_goodness_of_fit_ref   3.67
_refine_ls_goodness_of_fit_gt    3.38
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1063
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_number_constraints    14
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0412
_refine_ls_shift/su_mean         0.0050
_refine_diff_density_max         3.68
_refine_diff_density_min         -3.19
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_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
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'
F 0.0171 0.0103 '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'
K 0.2009 0.2494 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 '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'
Te -0.5308 1.6751 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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
K1 K 0.367(4) 0 0.058(4) Uiso 0.041(5) 4 0.1 d . . .
N1 N 0.367(4) 0 0.058(4) Uiso 0.041(5) 4 0.5 d . . .
H1 H 0.371093 0.084751 0.039809 Uiso 0.0417 8 0.5 d . . .
H2 H 0.306487 0 0.133714 Uiso 0.038 4 0.5 d . . .
H3 H 0.74487 0 0.983714 Uiso 0.038 4 0.5 d . . .
K1' K 0.431(2) 0 0.067(2) Uiso 0.041(5) 4 0.4 d . . .
Cu1 Cu 1.1838(3) 0.1750(3) 0.3779(3) Uani 0.0200(8) 8 1 d . . .
Te1 Te 0.8564(2) 0 0.30938(18) Uani 0.0145(5) 4 1 d . . .
Cl1 Cl 1.1251(10) 0.2442(9) 0.1691(7) Uani 0.073(3) 8 1 d . . .
Cl2 Cl 0.4196(16) 0 0.3683(13) Uani 0.079(5) 4 1 d . . .
O1 O 1.0618(19) 0 0.3632(16) Uiso 0.012(4) 4 1 d . . .
O2 O 0.8049(15) 0.1533(14) 0.4240(13) Uiso 0.021(3) 8 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
K1 K1 . 2_655 2.61(5) ?
K1 K1 . 6_545 5.14(2) ?
K1 K1 . 6_555 5.14(2) ?
K1 N1 . . 0 ?
K1 N1 . 2_655 2.61(5) ?
K1 H1 . . 0.797(9) ?
K1 H1 . 2_655 2.62(4) ?
K1 H1 . 3_655 2.62(4) ?
K1 H1 . 4_555 0.797(9) ?
K1 H2 . . 0.93(4) ?
K1 H3 . 2_656 1.06(4) ?
K1 K1' . . 0.56(4) ?
K1 K1' . 2_655 2.18(4) ?
K1 Cu1 . 1_455 3.94(3) ?
K1 Cu1 . 4_455 3.94(3) ?
K1 Cl1 . 1_455 3.28(3) ?
K1 Cl1 . 5_445 3.42(3) ?
K1 Cl1 . 6_645 3.26(3) ?
K1 Cl1 . 7_655 3.26(3) ?
K1 Cl1 . 4_455 3.28(3) ?
K1 Cl1 . 8_455 3.42(3) ?
K1 Cl2 . . 3.13(4) ?
N1 H1 . . 0.797(9) ?
N1 H1 . 4_555 0.797(9) ?
N1 H2 . . 0.93(4) ?
N1 K1' . . 0.56(4) ?
N1 K1' . 2_655 2.18(4) ?
N1 Cl1 . 1_455 3.28(3) ?
N1 Cl1 . 5_445 3.42(3) ?
N1 Cl1 . 6_645 3.26(3) ?
N1 Cl1 . 7_655 3.26(3) ?
N1 Cl1 . 4_455 3.28(3) ?
N1 Cl1 . 8_455 3.42(3) ?
N1 Cl2 . . 3.13(4) ?
H1 K1' . . 0.972(12) ?
H1 K1' . 2_655 2.19(2) ?
H2 K1' . . 1.28(2) ?
H2 K1' . 2_655 3.07(2) ?
H3 K1' . 1_556 2.88(2) ?
H3 K1' . 2_656 1.61(2) ?
K1' K1' . 2_655 1.83(3) ?
K1' Cl1 . 5_445 3.058(16) ?
K1' Cl1 . 6_645 3.360(18) ?
K1' Cl1 . 7_655 3.360(18) ?
K1' Cl1 . 8_455 3.058(16) ?
K1' Cl2 . . 3.02(3) ?
Cu1 Cl1 . . 2.239(8) ?
Cu1 Cl2 . 1_655 2.612(11) ?
Cu1 O1 . . 1.926(10) ?
Cu1 O2 . 2_756 1.996(13) ?
Cu1 O2 . 8_555 1.946(13) ?
Te1 O1 . . 1.870(17) ?
Te1 O2 . . 1.869(13) ?
Te1 O2 . 4_555 1.869(13) ?

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
K1 K1 K1 2_655 . 6_545 104.7(8) ?
K1 K1 K1 2_655 . 6_555 104.7(8) ?
K1 K1 N1 2_655 . . 0 ?
K1 K1 N1 2_655 . 2_655 0.0(5) ?
K1 K1 H1 2_655 . . 82(3) ?
K1 K1 H1 2_655 . 2_655 17.5(3) ?
K1 K1 H1 2_655 . 3_655 17.5(3) ?
K1 K1 H1 2_655 . 4_555 82(3) ?
K1 K1 H2 2_655 . . 152(3) ?
K1 K1 H3 2_655 . 2_656 130(3) ?
K1 K1 K1' 2_655 . . 36(4) ?
K1 K1 K1' 2_655 . 2_655 8.7(10) ?
K1 K1 Cu1 2_655 . 1_455 137.4(12) ?
K1 K1 Cu1 2_655 . 4_455 137.4(12) ?
K1 K1 Cl1 2_655 . 1_455 137.1(5) ?
K1 K1 Cl1 2_655 . 5_445 63.8(9) ?
K1 K1 Cl1 2_655 . 6_645 70.3(9) ?
K1 K1 Cl1 2_655 . 7_655 70.3(9) ?
K1 K1 Cl1 2_655 . 4_455 137.1(5) ?
K1 K1 Cl1 2_655 . 8_455 63.8(9) ?
K1 K1 Cl2 2_655 . . 108.7(15) ?
K1 K1 K1 6_545 . 6_555 125.6(9) ?
K1 K1 N1 6_545 . . 0 ?
K1 K1 N1 6_545 . 2_655 104.7(8) ?
K1 K1 H1 6_545 . . 146(3) ?
K1 K1 H1 6_545 . 2_655 121.7(9) ?
K1 K1 H1 6_545 . 3_655 90.0(5) ?
K1 K1 H1 6_545 . 4_555 26(2) ?
K1 K1 H2 6_545 . . 87.4(12) ?
K1 K1 H3 6_545 . 2_656 63.0(5) ?
K1 K1 K1' 6_545 . . 115.4(10) ?
K1 K1 K1' 6_545 . 2_655 101.1(8) ?
K1 K1 Cu1 6_545 . 1_455 112.4(8) ?
K1 K1 Cu1 6_545 . 4_455 70.0(5) ?
K1 K1 Cl1 6_545 . 1_455 115.1(10) ?
K1 K1 Cl1 6_545 . 5_445 74.1(4) ?
K1 K1 Cl1 6_545 . 6_645 38.4(5) ?
K1 K1 Cl1 6_545 . 7_655 119.3(10) ?
K1 K1 Cl1 6_545 . 4_455 38.2(5) ?
K1 K1 Cl1 6_545 . 8_455 160.1(9) ?
K1 K1 Cl2 6_545 . . 106.2(7) ?
K1 K1 N1 6_555 . . 0 ?
K1 K1 N1 6_555 . 2_655 104.7(8) ?
K1 K1 H1 6_555 . . 26(2) ?
K1 K1 H1 6_555 . 2_655 90.0(5) ?
K1 K1 H1 6_555 . 3_655 121.7(9) ?
K1 K1 H1 6_555 . 4_555 146(3) ?
K1 K1 H2 6_555 . . 87.4(12) ?
K1 K1 H3 6_555 . 2_656 63.0(5) ?
K1 K1 K1' 6_555 . . 115.4(10) ?
K1 K1 K1' 6_555 . 2_655 101.1(8) ?
K1 K1 Cu1 6_555 . 1_455 70.0(5) ?
K1 K1 Cu1 6_555 . 4_455 112.4(8) ?
K1 K1 Cl1 6_555 . 1_455 38.2(5) ?
K1 K1 Cl1 6_555 . 5_445 160.1(9) ?
K1 K1 Cl1 6_555 . 6_645 119.3(10) ?
K1 K1 Cl1 6_555 . 7_655 38.4(5) ?
K1 K1 Cl1 6_555 . 4_455 115.1(10) ?
K1 K1 Cl1 6_555 . 8_455 74.1(4) ?
K1 K1 Cl2 6_555 . . 106.2(7) ?
N1 K1 N1 . . 2_655 0 ?
N1 K1 H1 . . . 0 ?
N1 K1 H1 . . 2_655 0 ?
N1 K1 H1 . . 3_655 0 ?
N1 K1 H1 . . 4_555 0 ?
N1 K1 H2 . . . 0 ?
N1 K1 H3 . . 2_656 0 ?
N1 K1 K1' . . . 0 ?
N1 K1 K1' . . 2_655 0 ?
N1 K1 Cu1 . . 1_455 0 ?
N1 K1 Cu1 . . 4_455 0 ?
N1 K1 Cl1 . . 1_455 0 ?
N1 K1 Cl1 . . 5_445 0 ?
N1 K1 Cl1 . . 6_645 0 ?
N1 K1 Cl1 . . 7_655 0 ?
N1 K1 Cl1 . . 4_455 0 ?
N1 K1 Cl1 . . 8_455 0 ?
N1 K1 Cl2 . . . 0 ?
N1 K1 H1 2_655 . . 82(3) ?
N1 K1 H1 2_655 . 2_655 17.5(3) ?
N1 K1 H1 2_655 . 3_655 17.5(3) ?
N1 K1 H1 2_655 . 4_555 82(3) ?
N1 K1 H2 2_655 . . 152(3) ?
N1 K1 H3 2_655 . 2_656 130(3) ?
N1 K1 K1' 2_655 . . 36(4) ?
N1 K1 K1' 2_655 . 2_655 8.7(10) ?
N1 K1 Cu1 2_655 . 1_455 137.4(12) ?
N1 K1 Cu1 2_655 . 4_455 137.4(12) ?
N1 K1 Cl1 2_655 . 1_455 137.1(5) ?
N1 K1 Cl1 2_655 . 5_445 63.8(9) ?
N1 K1 Cl1 2_655 . 6_645 70.3(9) ?
N1 K1 Cl1 2_655 . 7_655 70.3(9) ?
N1 K1 Cl1 2_655 . 4_455 137.1(5) ?
N1 K1 Cl1 2_655 . 8_455 63.8(9) ?
N1 K1 Cl2 2_655 . . 108.7(15) ?
H1 K1 H1 . . 2_655 65(2) ?
H1 K1 H1 . . 3_655 99(3) ?
H1 K1 H1 . . 4_555 153(5) ?
H1 K1 H2 . . . 102(3) ?
H1 K1 H3 . . 2_656 87(3) ?
H1 K1 K1' . . . 90(3) ?
H1 K1 K1' . . 2_655 80(3) ?
H1 K1 Cu1 . . 1_455 79(2) ?
H1 K1 Cu1 . . 4_455 127(3) ?
H1 K1 Cl1 . . 1_455 56(2) ?
H1 K1 Cl1 . . 5_445 135(3) ?
H1 K1 Cl1 . . 6_645 122(3) ?
H1 K1 Cl1 . . 7_655 31(2) ?
H1 K1 Cl1 . . 4_455 140(3) ?
H1 K1 Cl1 . . 8_455 52(2) ?
H1 K1 Cl2 . . . 103(3) ?
H1 K1 H1 2_655 . 3_655 34.4(5) ?
H1 K1 H1 2_655 . 4_555 99(3) ?
H1 K1 H2 2_655 . . 145(3) ?
H1 K1 H3 2_655 . 2_656 131(2) ?
H1 K1 K1' 2_655 . . 36(3) ?
H1 K1 K1' 2_655 . 2_655 20.9(4) ?
H1 K1 Cu1 2_655 . 1_455 123.4(8) ?
H1 K1 Cu1 2_655 . 4_455 142.3(13) ?
H1 K1 Cl1 2_655 . 1_455 119.8(3) ?
H1 K1 Cl1 2_655 . 5_445 75.4(8) ?
H1 K1 Cl1 2_655 . 6_645 85.7(10) ?
H1 K1 Cl1 2_655 . 7_655 60.1(6) ?
H1 K1 Cl1 2_655 . 4_455 154.0(7) ?
H1 K1 Cl1 2_655 . 8_455 49.0(5) ?
H1 K1 Cl2 2_655 . . 104.6(12) ?
H1 K1 H1 3_655 . 4_555 65(2) ?
H1 K1 H2 3_655 . . 145(3) ?
H1 K1 H3 3_655 . 2_656 131(2) ?
H1 K1 K1' 3_655 . . 36(3) ?
H1 K1 K1' 3_655 . 2_655 20.9(4) ?
H1 K1 Cu1 3_655 . 1_455 142.3(13) ?
H1 K1 Cu1 3_655 . 4_455 123.4(8) ?
H1 K1 Cl1 3_655 . 1_455 154.0(7) ?
H1 K1 Cl1 3_655 . 5_445 49.0(5) ?
H1 K1 Cl1 3_655 . 6_645 60.1(6) ?
H1 K1 Cl1 3_655 . 7_655 85.7(10) ?
H1 K1 Cl1 3_655 . 4_455 119.8(3) ?
H1 K1 Cl1 3_655 . 8_455 75.4(8) ?
H1 K1 Cl2 3_655 . . 104.6(12) ?
H1 K1 H2 4_555 . . 102(3) ?
H1 K1 H3 4_555 . 2_656 87(3) ?
H1 K1 K1' 4_555 . . 90(3) ?
H1 K1 K1' 4_555 . 2_655 80(3) ?
H1 K1 Cu1 4_555 . 1_455 127(3) ?
H1 K1 Cu1 4_555 . 4_455 79(2) ?
H1 K1 Cl1 4_555 . 1_455 140(3) ?
H1 K1 Cl1 4_555 . 5_445 52(2) ?
H1 K1 Cl1 4_555 . 6_645 31(2) ?
H1 K1 Cl1 4_555 . 7_655 122(3) ?
H1 K1 Cl1 4_555 . 4_455 56(2) ?
H1 K1 Cl1 4_555 . 8_455 135(3) ?
H1 K1 Cl2 4_555 . . 103(3) ?
H2 K1 H3 . . 2_656 78(3) ?
H2 K1 K1' . . . 116(6) ?
H2 K1 K1' . . 2_655 161(3) ?
H2 K1 Cu1 . . 1_455 25.3(6) ?
H2 K1 Cu1 . . 4_455 25.3(6) ?
H2 K1 Cl1 . . 1_455 49.2(10) ?
H2 K1 Cl1 . . 5_445 96.7(18) ?
H2 K1 Cl1 . . 6_645 125.8(14) ?
H2 K1 Cl1 . . 7_655 125.8(14) ?
H2 K1 Cl1 . . 4_455 49.2(10) ?
H2 K1 Cl1 . . 8_455 96.7(18) ?
H2 K1 Cl2 . . . 43.3(19) ?
H3 K1 K1' 2_656 . . 166(6) ?
H3 K1 K1' 2_656 . 2_655 121(3) ?
H3 K1 Cu1 2_656 . 1_455 86.5(19) ?
H3 K1 Cu1 2_656 . 4_455 86.5(19) ?
H3 K1 Cl1 2_656 . 1_455 62.5(13) ?
H3 K1 Cl1 2_656 . 5_445 136.9(5) ?
H3 K1 Cl1 2_656 . 6_645 75.5(14) ?
H3 K1 Cl1 2_656 . 7_655 75.5(14) ?
H3 K1 Cl1 2_656 . 4_455 62.5(13) ?
H3 K1 Cl1 2_656 . 8_455 136.9(5) ?
H3 K1 Cl2 2_656 . . 121(2) ?
K1' K1 K1' . . 2_655 45(4) ?
K1' K1 Cu1 . . 1_455 106(4) ?
K1' K1 Cu1 . . 4_455 106(4) ?
K1' K1 Cl1 . . 1_455 126(3) ?
K1' K1 Cl1 . . 5_445 45.6(13) ?
K1' K1 Cl1 . . 6_645 95(3) ?
K1' K1 Cl1 . . 7_655 95(3) ?
K1' K1 Cl1 . . 4_455 126(3) ?
K1' K1 Cl1 . . 8_455 45.6(13) ?
K1' K1 Cl2 . . . 73(4) ?
K1' K1 Cu1 2_655 . 1_455 144.0(11) ?
K1' K1 Cu1 2_655 . 4_455 144.0(11) ?
K1' K1 Cl1 2_655 . 1_455 136.6(5) ?
K1' K1 Cl1 2_655 . 5_445 69.6(9) ?
K1' K1 Cl1 2_655 . 6_645 64.8(8) ?
K1' K1 Cl1 2_655 . 7_655 64.8(8) ?
K1' K1 Cl1 2_655 . 4_455 136.6(5) ?
K1' K1 Cl1 2_655 . 8_455 69.6(9) ?
K1' K1 Cl2 2_655 . . 117.4(16) ?
Cu1 K1 Cu1 1_455 . 4_455 47.9(5) ?
Cu1 K1 Cl1 1_455 . 1_455 34.7(4) ?
Cu1 K1 Cl1 1_455 . 5_445 106.6(9) ?
Cu1 K1 Cl1 1_455 . 6_645 150.5(9) ?
Cu1 K1 Cl1 1_455 . 7_655 106.8(4) ?
Cu1 K1 Cl1 1_455 . 4_455 74.4(7) ?
Cu1 K1 Cl1 1_455 . 8_455 74.5(6) ?
Cu1 K1 Cl2 1_455 . . 41.4(5) ?
Cu1 K1 Cl1 4_455 . 1_455 74.4(7) ?
Cu1 K1 Cl1 4_455 . 5_445 74.5(6) ?
Cu1 K1 Cl1 4_455 . 6_645 106.8(4) ?
Cu1 K1 Cl1 4_455 . 7_655 150.5(9) ?
Cu1 K1 Cl1 4_455 . 4_455 34.7(4) ?
Cu1 K1 Cl1 4_455 . 8_455 106.6(9) ?
Cu1 K1 Cl2 4_455 . . 41.4(5) ?
Cl1 K1 Cl1 1_455 . 5_445 141.3(12) ?
Cl1 K1 Cl1 1_455 . 6_645 137.9(12) ?
Cl1 K1 Cl1 1_455 . 7_655 76.6(4) ?
Cl1 K1 Cl1 1_455 . 4_455 85.8(9) ?
Cl1 K1 Cl1 1_455 . 8_455 81.5(4) ?
Cl1 K1 Cl2 1_455 . . 75.7(8) ?
Cl1 K1 Cl1 5_445 . 6_645 73.7(4) ?
Cl1 K1 Cl1 5_445 . 7_655 134.1(12) ?
Cl1 K1 Cl1 5_445 . 4_455 81.5(4) ?
Cl1 K1 Cl1 5_445 . 8_455 86.1(9) ?
Cl1 K1 Cl2 5_445 . . 65.8(7) ?
Cl1 K1 Cl1 6_645 . 7_655 91.5(10) ?
Cl1 K1 Cl1 6_645 . 4_455 76.6(4) ?
Cl1 K1 Cl1 6_645 . 8_455 134.1(12) ?
Cl1 K1 Cl2 6_645 . . 133.4(5) ?
Cl1 K1 Cl1 7_655 . 4_455 137.9(12) ?
Cl1 K1 Cl1 7_655 . 8_455 73.7(4) ?
Cl1 K1 Cl2 7_655 . . 133.4(5) ?
Cl1 K1 Cl1 4_455 . 8_455 141.3(12) ?
Cl1 K1 Cl2 4_455 . . 75.7(8) ?
Cl1 K1 Cl2 8_455 . . 65.8(7) ?
K1 N1 K1 . . 2_655 0 ?
K1 N1 H1 . . . 0 ?
K1 N1 H1 . . 4_555 0 ?
K1 N1 H2 . . . 0 ?
K1 N1 K1' . . . 0 ?
K1 N1 K1' . . 2_655 0 ?
K1 N1 Cl1 . . 1_455 0 ?
K1 N1 Cl1 . . 5_445 0 ?
K1 N1 Cl1 . . 6_645 0 ?
K1 N1 Cl1 . . 7_655 0 ?
K1 N1 Cl1 . . 4_455 0 ?
K1 N1 Cl1 . . 8_455 0 ?
K1 N1 Cl2 . . . 0 ?
K1 N1 H1 2_655 . . 82(3) ?
K1 N1 H1 2_655 . 4_555 82(3) ?
K1 N1 H2 2_655 . . 152(3) ?
K1 N1 K1' 2_655 . . 36(4) ?
K1 N1 K1' 2_655 . 2_655 8.7(10) ?
K1 N1 Cl1 2_655 . 1_455 137.1(5) ?
K1 N1 Cl1 2_655 . 5_445 63.8(9) ?
K1 N1 Cl1 2_655 . 6_645 70.3(9) ?
K1 N1 Cl1 2_655 . 7_655 70.3(9) ?
K1 N1 Cl1 2_655 . 4_455 137.1(5) ?
K1 N1 Cl1 2_655 . 8_455 63.8(9) ?
K1 N1 Cl2 2_655 . . 108.7(15) ?
H1 N1 H1 . . 4_555 153(5) ?
H1 N1 H2 . . . 102(3) ?
H1 N1 K1' . . . 90(3) ?
H1 N1 K1' . . 2_655 80(3) ?
H1 N1 Cl1 . . 1_455 56(2) ?
H1 N1 Cl1 . . 5_445 135(3) ?
H1 N1 Cl1 . . 6_645 122(3) ?
H1 N1 Cl1 . . 7_655 31(2) ?
H1 N1 Cl1 . . 4_455 140(3) ?
H1 N1 Cl1 . . 8_455 52(2) ?
H1 N1 Cl2 . . . 103(3) ?
H1 N1 H2 4_555 . . 102(3) ?
H1 N1 K1' 4_555 . . 90(3) ?
H1 N1 K1' 4_555 . 2_655 80(3) ?
H1 N1 Cl1 4_555 . 1_455 140(3) ?
H1 N1 Cl1 4_555 . 5_445 52(2) ?
H1 N1 Cl1 4_555 . 6_645 31(2) ?
H1 N1 Cl1 4_555 . 7_655 122(3) ?
H1 N1 Cl1 4_555 . 4_455 56(2) ?
H1 N1 Cl1 4_555 . 8_455 135(3) ?
H1 N1 Cl2 4_555 . . 103(3) ?
H2 N1 K1' . . . 116(6) ?
H2 N1 K1' . . 2_655 161(3) ?
H2 N1 Cl1 . . 1_455 49.2(10) ?
H2 N1 Cl1 . . 5_445 96.7(18) ?
H2 N1 Cl1 . . 6_645 125.8(14) ?
H2 N1 Cl1 . . 7_655 125.8(14) ?
H2 N1 Cl1 . . 4_455 49.2(10) ?
H2 N1 Cl1 . . 8_455 96.7(18) ?
H2 N1 Cl2 . . . 43.3(19) ?
K1' N1 K1' . . 2_655 45(4) ?
K1' N1 Cl1 . . 1_455 126(3) ?
K1' N1 Cl1 . . 5_445 45.6(13) ?
K1' N1 Cl1 . . 6_645 95(3) ?
K1' N1 Cl1 . . 7_655 95(3) ?
K1' N1 Cl1 . . 4_455 126(3) ?
K1' N1 Cl1 . . 8_455 45.6(13) ?
K1' N1 Cl2 . . . 73(4) ?
K1' N1 Cl1 2_655 . 1_455 136.6(5) ?
K1' N1 Cl1 2_655 . 5_445 69.6(9) ?
K1' N1 Cl1 2_655 . 6_645 64.8(8) ?
K1' N1 Cl1 2_655 . 7_655 64.8(8) ?
K1' N1 Cl1 2_655 . 4_455 136.6(5) ?
K1' N1 Cl1 2_655 . 8_455 69.6(9) ?
K1' N1 Cl2 2_655 . . 117.4(16) ?
Cl1 N1 Cl1 1_455 . 5_445 141.3(12) ?
Cl1 N1 Cl1 1_455 . 6_645 137.9(12) ?
Cl1 N1 Cl1 1_455 . 7_655 76.6(4) ?
Cl1 N1 Cl1 1_455 . 4_455 85.8(9) ?
Cl1 N1 Cl1 1_455 . 8_455 81.5(4) ?
Cl1 N1 Cl2 1_455 . . 75.7(8) ?
Cl1 N1 Cl1 5_445 . 6_645 73.7(4) ?
Cl1 N1 Cl1 5_445 . 7_655 134.1(12) ?
Cl1 N1 Cl1 5_445 . 4_455 81.5(4) ?
Cl1 N1 Cl1 5_445 . 8_455 86.1(9) ?
Cl1 N1 Cl2 5_445 . . 65.8(7) ?
Cl1 N1 Cl1 6_645 . 7_655 91.5(10) ?
Cl1 N1 Cl1 6_645 . 4_455 76.6(4) ?
Cl1 N1 Cl1 6_645 . 8_455 134.1(12) ?
Cl1 N1 Cl2 6_645 . . 133.4(5) ?
Cl1 N1 Cl1 7_655 . 4_455 137.9(12) ?
Cl1 N1 Cl1 7_655 . 8_455 73.7(4) ?
Cl1 N1 Cl2 7_655 . . 133.4(5) ?
Cl1 N1 Cl1 4_455 . 8_455 141.3(12) ?
Cl1 N1 Cl2 4_455 . . 75.7(8) ?
Cl1 N1 Cl2 8_455 . . 65.8(7) ?
K1 H1 K1 . . 2_655 81(3) ?
K1 H1 N1 . . . 0.0(5) ?
K1 H1 K1' . . . 35(3) ?
K1 H1 K1' . . 2_655 79(3) ?
K1 H1 N1 2_655 . . 81(3) ?
K1 H1 K1' 2_655 . . 53.3(13) ?
K1 H1 K1' 2_655 . 2_655 8.8(9) ?
N1 H1 K1' . . . 35(3) ?
N1 H1 K1' . . 2_655 79(3) ?
K1' H1 K1' . . 2_655 55.5(13) ?
K1 H2 N1 . . . 0.0(5) ?
K1 H2 K1' . . . 23(2) ?
K1 H2 K1' . . 2_655 14(2) ?
N1 H2 K1' . . . 23(2) ?
N1 H2 K1' . . 2_655 14(2) ?
K1' H2 K1' . . 2_655 9.7(11) ?
K1 H3 K1' 2_656 . 1_556 40(2) ?
K1 H3 K1' 2_656 . 2_656 5(2) ?
K1' H3 K1' 1_556 . 2_656 35.4(9) ?
K1 K1' K1 . . 2_655 135(5) ?
K1 K1' N1 . . . 0.0(5) ?
K1 K1' N1 . . 2_655 135(5) ?
K1 K1' H1 . . . 55.1(14) ?
K1 K1' H1 . . 2_655 135(4) ?
K1 K1' H1 . . 3_655 135(4) ?
K1 K1' H1 . . 4_555 55.1(14) ?
K1 K1' H2 . . . 41(4) ?
K1 K1' H2 . . 2_655 130(5) ?
K1 K1' H3 . . 1_554 154(5) ?
K1 K1' H3 . . 2_656 9(4) ?
K1 K1' K1' . . 2_655 123(5) ?
K1 K1' Cl1 . . 5_445 126.8(14) ?
K1 K1' Cl1 . . 6_645 75(3) ?
K1 K1' Cl1 . . 7_655 75(3) ?
K1 K1' Cl1 . . 8_455 126.8(14) ?
K1 K1' Cl2 . . . 97(5) ?
K1 K1' N1 2_655 . . 135(5) ?
K1 K1' N1 2_655 . 2_655 0.0(5) ?
K1 K1' H1 2_655 . . 105.7(15) ?
K1 K1' H1 2_655 . 2_655 21.0(3) ?
K1 K1' H1 2_655 . 3_655 21.0(3) ?
K1 K1' H1 2_655 . 4_555 105.7(15) ?
K1 K1' H2 2_655 . . 176.0(18) ?
K1 K1' H2 2_655 . 2_655 5.7(10) ?
K1 K1' H3 2_655 . 1_554 18.3(10) ?
K1 K1' H3 2_655 . 2_656 126.3(16) ?
K1 K1' K1' 2_655 . 2_655 12.5(12) ?
K1 K1' Cl1 2_655 . 5_445 75.0(8) ?
K1 K1' Cl1 2_655 . 6_645 72.9(8) ?
K1 K1' Cl1 2_655 . 7_655 72.9(8) ?
K1 K1' Cl1 2_655 . 8_455 75.0(8) ?
K1 K1' Cl2 2_655 . . 127.7(13) ?
N1 K1' N1 . . 2_655 135(5) ?
N1 K1' H1 . . . 55.1(14) ?
N1 K1' H1 . . 2_655 135(4) ?
N1 K1' H1 . . 3_655 135(4) ?
N1 K1' H1 . . 4_555 55.1(14) ?
N1 K1' H2 . . . 41(4) ?
N1 K1' H2 . . 2_655 130(5) ?
N1 K1' H3 . . 1_554 154(5) ?
N1 K1' H3 . . 2_656 9(4) ?
N1 K1' K1' . . 2_655 123(5) ?
N1 K1' Cl1 . . 5_445 126.8(14) ?
N1 K1' Cl1 . . 6_645 75(3) ?
N1 K1' Cl1 . . 7_655 75(3) ?
N1 K1' Cl1 . . 8_455 126.8(14) ?
N1 K1' Cl2 . . . 97(5) ?
N1 K1' H1 2_655 . . 105.7(15) ?
N1 K1' H1 2_655 . 2_655 21.0(3) ?
N1 K1' H1 2_655 . 3_655 21.0(3) ?
N1 K1' H1 2_655 . 4_555 105.7(15) ?
N1 K1' H2 2_655 . . 176.0(18) ?
N1 K1' H2 2_655 . 2_655 5.7(10) ?
N1 K1' H3 2_655 . 1_554 18.3(10) ?
N1 K1' H3 2_655 . 2_656 126.3(16) ?
N1 K1' K1' 2_655 . 2_655 12.5(12) ?
N1 K1' Cl1 2_655 . 5_445 75.0(8) ?
N1 K1' Cl1 2_655 . 6_645 72.9(8) ?
N1 K1' Cl1 2_655 . 7_655 72.9(8) ?
N1 K1' Cl1 2_655 . 8_455 75.0(8) ?
N1 K1' Cl2 2_655 . . 127.7(13) ?
H1 K1' H1 . . 2_655 90.2(11) ?
H1 K1' H1 . . 3_655 124.5(16) ?
H1 K1' H1 . . 4_555 105.6(19) ?
H1 K1' H2 . . . 72.1(12) ?
H1 K1' H2 . . 2_655 102.5(13) ?
H1 K1' H3 . . 1_554 115.3(12) ?
H1 K1' H3 . . 2_656 53.4(10) ?
H1 K1' K1' . . 2_655 98.5(15) ?
H1 K1' Cl1 . . 5_445 176.5(15) ?
H1 K1' Cl1 . . 6_645 106.3(14) ?
H1 K1' Cl1 . . 7_655 34.1(10) ?
H1 K1' Cl1 . . 8_455 77.3(7) ?
H1 K1' Cl2 . . . 105.2(14) ?
H1 K1' H1 2_655 . 3_655 41.4(4) ?
H1 K1' H1 2_655 . 4_555 124.5(16) ?
H1 K1' H2 2_655 . . 159.31(19) ?
H1 K1' H2 2_655 . 2_655 22.6(2) ?
H1 K1' H3 2_655 . 1_554 25.2(2) ?
H1 K1' H3 2_655 . 2_656 126.9(11) ?
H1 K1' K1' 2_655 . 2_655 26.0(5) ?
H1 K1' Cl1 2_655 . 5_445 89.6(6) ?
H1 K1' Cl1 2_655 . 6_645 90.5(7) ?
H1 K1' Cl1 2_655 . 7_655 61.2(4) ?
H1 K1' Cl1 2_655 . 8_455 56.8(3) ?
H1 K1' Cl2 2_655 . . 121.6(8) ?
H1 K1' H1 3_655 . 4_555 90.2(11) ?
H1 K1' H2 3_655 . . 159.31(19) ?
H1 K1' H2 3_655 . 2_655 22.6(2) ?
H1 K1' H3 3_655 . 1_554 25.2(2) ?
H1 K1' H3 3_655 . 2_656 126.9(11) ?
H1 K1' K1' 3_655 . 2_655 26.0(5) ?
H1 K1' Cl1 3_655 . 5_445 56.8(3) ?
H1 K1' Cl1 3_655 . 6_645 61.2(4) ?
H1 K1' Cl1 3_655 . 7_655 90.5(7) ?
H1 K1' Cl1 3_655 . 8_455 89.6(6) ?
H1 K1' Cl2 3_655 . . 121.6(8) ?
H1 K1' H2 4_555 . . 72.1(12) ?
H1 K1' H2 4_555 . 2_655 102.5(13) ?
H1 K1' H3 4_555 . 1_554 115.3(12) ?
H1 K1' H3 4_555 . 2_656 53.4(10) ?
H1 K1' K1' 4_555 . 2_655 98.5(15) ?
H1 K1' Cl1 4_555 . 5_445 77.3(7) ?
H1 K1' Cl1 4_555 . 6_645 34.1(10) ?
H1 K1' Cl1 4_555 . 7_655 106.3(14) ?
H1 K1' Cl1 4_555 . 8_455 176.5(15) ?
H1 K1' Cl2 4_555 . . 105.2(14) ?
H2 K1' H2 . . 2_655 170.3(14) ?
H2 K1' H3 . . 1_554 165.7(14) ?
H2 K1' H3 . . 2_656 49.8(7) ?
H2 K1' K1' . . 2_655 163.5(18) ?
H2 K1' Cl1 . . 5_445 107.4(8) ?
H2 K1' Cl1 . . 6_645 104.4(8) ?
H2 K1' Cl1 . . 7_655 104.4(8) ?
H2 K1' Cl1 . . 8_455 107.4(8) ?
H2 K1' Cl2 . . . 56.3(9) ?
H2 K1' H3 2_655 . 1_554 24.04(17) ?
H2 K1' H3 2_655 . 2_656 120.5(11) ?
H2 K1' K1' 2_655 . 2_655 6.8(7) ?
H2 K1' Cl1 2_655 . 5_445 78.5(4) ?
H2 K1' Cl1 2_655 . 6_645 69.0(4) ?
H2 K1' Cl1 2_655 . 7_655 69.0(4) ?
H2 K1' Cl1 2_655 . 8_455 78.5(4) ?
H2 K1' Cl2 2_655 . . 133.4(8) ?
H3 K1' H3 1_554 . 2_656 144.6(12) ?
H3 K1' K1' 1_554 . 2_655 30.8(8) ?
H3 K1' Cl1 1_554 . 5_445 64.4(4) ?
H3 K1' Cl1 1_554 . 6_645 85.8(5) ?
H3 K1' Cl1 1_554 . 7_655 85.8(5) ?
H3 K1' Cl1 1_554 . 8_455 64.4(4) ?
H3 K1' Cl2 1_554 . . 109.4(7) ?
H3 K1' K1' 2_656 . 2_655 113.8(14) ?
H3 K1' Cl1 2_656 . 5_445 129.0(4) ?
H3 K1' Cl1 2_656 . 6_645 69.3(6) ?
H3 K1' Cl1 2_656 . 7_655 69.3(6) ?
H3 K1' Cl1 2_656 . 8_455 129.0(4) ?
H3 K1' Cl2 2_656 . . 106.0(10) ?
K1' K1' Cl1 2_655 . 5_445 82.8(7) ?
K1' K1' Cl1 2_655 . 6_645 64.6(7) ?
K1' K1' Cl1 2_655 . 7_655 64.6(7) ?
K1' K1' Cl1 2_655 . 8_455 82.8(7) ?
K1' K1' Cl2 2_655 . . 140.2(12) ?
Cl1 K1' Cl1 5_445 . 6_645 77.2(3) ?
Cl1 K1' Cl1 5_445 . 7_655 147.4(8) ?
Cl1 K1' Cl1 5_445 . 8_455 99.7(6) ?
Cl1 K1' Cl2 5_445 . . 72.0(5) ?
Cl1 K1' Cl1 6_645 . 7_655 88.2(6) ?
Cl1 K1' Cl1 6_645 . 8_455 147.4(8) ?
Cl1 K1' Cl2 6_645 . . 134.3(3) ?
Cl1 K1' Cl1 7_655 . 8_455 77.2(3) ?
Cl1 K1' Cl2 7_655 . . 134.3(3) ?
Cl1 K1' Cl2 8_455 . . 72.0(5) ?
K1 Cu1 Cl1 1_655 . . 56.4(5) ?
K1 Cu1 Cl2 1_655 . 1_655 52.6(6) ?
K1 Cu1 O1 1_655 . . 80.3(6) ?
K1 Cu1 O2 1_655 . 2_756 138.8(6) ?
K1 Cu1 O2 1_655 . 8_555 107.1(5) ?
Cl1 Cu1 Cl2 . . 1_655 108.1(4) ?
Cl1 Cu1 O1 . . . 92.4(5) ?
Cl1 Cu1 O2 . . 2_756 164.8(4) ?
Cl1 Cu1 O2 . . 8_555 96.5(4) ?
Cl2 Cu1 O1 1_655 . . 85.8(5) ?
Cl2 Cu1 O2 1_655 . 2_756 86.9(5) ?
Cl2 Cu1 O2 1_655 . 8_555 94.2(4) ?
O1 Cu1 O2 . . 2_756 90.8(6) ?
O1 Cu1 O2 . . 8_555 170.6(6) ?
O2 Cu1 O2 2_756 . 8_555 79.8(5) ?
O1 Te1 O2 . . . 93.5(5) ?
O1 Te1 O2 . . 4_555 93.5(5) ?
O2 Te1 O2 . . 4_555 97.1(6) ?
K1 Cl1 K1 1_655 . 5_555 141.3(9) ?
K1 Cl1 K1 1_655 . 6_655 103.4(8) ?
K1 Cl1 N1 1_655 . 1_655 0.0(5) ?
K1 Cl1 N1 1_655 . 5_555 141.3(9) ?
K1 Cl1 N1 1_655 . 6_655 103.4(8) ?
K1 Cl1 K1' 1_655 . 5_555 140.0(8) ?
K1 Cl1 K1' 1_655 . 6_655 108.9(7) ?
K1 Cl1 Cu1 1_655 . . 89.0(7) ?
K1 Cl1 K1 5_555 . 6_655 45.9(9) ?
K1 Cl1 N1 5_555 . 1_655 141.3(9) ?
K1 Cl1 N1 5_555 . 5_555 0.0(5) ?
K1 Cl1 N1 5_555 . 6_655 45.9(9) ?
K1 Cl1 K1' 5_555 . 5_555 7.6(6) ?
K1 Cl1 K1' 5_555 . 6_655 37.5(7) ?
K1 Cl1 Cu1 5_555 . . 129.7(7) ?
K1 Cl1 N1 6_655 . 1_655 103.4(8) ?
K1 Cl1 N1 6_655 . 5_555 45.9(9) ?
K1 Cl1 N1 6_655 . 6_655 0.0(5) ?
K1 Cl1 K1' 6_655 . 5_555 40.2(7) ?
K1 Cl1 K1' 6_655 . 6_655 9.6(7) ?
K1 Cl1 Cu1 6_655 . . 147.9(6) ?
N1 Cl1 N1 1_655 . 5_555 141.3(9) ?
N1 Cl1 N1 1_655 . 6_655 103.4(8) ?
N1 Cl1 K1' 1_655 . 5_555 140.0(8) ?
N1 Cl1 K1' 1_655 . 6_655 108.9(7) ?
N1 Cl1 Cu1 1_655 . . 89.0(7) ?
N1 Cl1 N1 5_555 . 6_655 45.9(9) ?
N1 Cl1 K1' 5_555 . 5_555 7.6(6) ?
N1 Cl1 K1' 5_555 . 6_655 37.5(7) ?
N1 Cl1 Cu1 5_555 . . 129.7(7) ?
N1 Cl1 K1' 6_655 . 5_555 40.2(7) ?
N1 Cl1 K1' 6_655 . 6_655 9.6(7) ?
N1 Cl1 Cu1 6_655 . . 147.9(6) ?
K1' Cl1 K1' 5_555 . 6_655 32.6(5) ?
K1' Cl1 Cu1 5_555 . . 130.3(5) ?
K1' Cl1 Cu1 6_655 . . 152.3(4) ?
K1 Cl2 N1 . . . 0.0(5) ?
K1 Cl2 K1' . . . 10.3(8) ?
K1 Cl2 Cu1 . . 1_455 86.0(6) ?
K1 Cl2 Cu1 . . 4_455 86.0(6) ?
N1 Cl2 K1' . . . 10.3(8) ?
N1 Cl2 Cu1 . . 1_455 86.0(6) ?
N1 Cl2 Cu1 . . 4_455 86.0(6) ?
K1' Cl2 Cu1 . . 1_455 94.1(5) ?
K1' Cl2 Cu1 . . 4_455 94.1(5) ?
Cu1 Cl2 Cu1 1_455 . 4_455 75.5(4) ?
Cu1 O1 Cu1 . . 4_555 112.2(8) ?
Cu1 O1 Te1 . . . 123.5(4) ?
Cu1 O1 Te1 4_555 . . 123.5(4) ?
Cu1 O2 Cu1 2_756 . 8_455 100.2(6) ?
Cu1 O2 Te1 2_756 . . 132.5(7) ?
Cu1 O2 Te1 8_455 . . 126.4(7) ?

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
? ? ? ? ? ? ? ? ? ? ?


####################################################################### 
# 
# 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_RbCu4Te2O6Cl5
_database_code_depnum_ccdc_archive 'CCDC 1974472'
loop_
_audit_author_name
_audit_author_address
'minfeng Lu'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2019-12-28 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Cl16.5 Cu12 H8.5 N2 O18.5 Rb3 Te6'
_chemical_formula_weight         2702.1
_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/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_Int_Tables_number      11

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

_cell_length_a                   24.6407(12)
_cell_length_b                   9.2132(4)
_cell_length_c                   10.6107(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.244(3)
_cell_angle_gamma                90
_cell_volume                     2389.61(19)

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            2

_cell_measurement_reflns_used    980
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      30.685
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    3.7554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2444

_exptl_absorpt_coefficient_mu    12.827
_exptl_crystal_description       transparent
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.020
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'dark green'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_absorpt_correction_T_min  0.5505
_exptl_absorpt_correction_T_max  0.7457
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      293
_diffrn_source                   ?
_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       CCD
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            28928
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_full        28.41
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_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             6293
_reflns_number_gt                3467
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_gt          0.0544
_refine_ls_R_factor_all          0.0991
_refine_ls_wR_factor_ref         0.0666
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_goodness_of_fit_gt    1.27
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         6293
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_number_constraints    27
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0004F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0418
_refine_ls_shift/su_mean         0.0048
_refine_diff_density_max         2.56
_refine_diff_density_min         -1.96
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_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
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'
F 0.0171 0.0103 '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'
N 0.0061 0.0033 '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'
Te -0.5308 1.6751 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 0.42794(7) 0.25 0.98399(19) Uani 0.0414(6) 2 1 d . . .
Rb2 Rb 0.27861(8) 0.75 0.85184(19) Uani 0.0430(7) 2 1 d . . .
Rb3 Rb 0.11843(10) 0.25 0.6873(2) Uani 0.0605(9) 2 1 d . . .
Cu1 Cu 0.48845(5) -0.42457(13) 0.37061(12) Uani 0.0165(4) 4 1 d . . .
Cu2 Cu 0.16059(5) 0.57739(13) 0.07596(12) Uani 0.0186(4) 4 1 d . . .
Cu3 Cu 0.16986(5) 0.42848(13) 0.33182(12) Uani 0.0174(4) 4 1 d . . .
Cu4 Cu 0.00023(5) 0.57690(13) 0.12530(12) Uani 0.0182(4) 4 1 d . . .
Cu5 Cu 0.32306(5) 0.07812(13) 0.24369(12) Uani 0.0183(4) 4 1 d . . .
Cu6 Cu 0.34165(5) -0.07199(13) 0.50202(12) Uani 0.0179(4) 4 1 d . . .
Te1 Te 0.09738(4) 0.75 0.31730(9) Uani 0.0145(3) 2 1 d . . .
Te2 Te 0.27164(4) 0.25 0.50233(9) Uani 0.0143(3) 2 1 d . . .
Te3 Te 0.06558(4) 0.75 -0.11387(9) Uani 0.0143(3) 2 1 d . . .
Te4 Te 0.45074(4) -0.25 0.64509(9) Uani 0.0141(3) 2 1 d . . .
Te5 Te 0.21995(4) 0.25 0.07363(9) Uani 0.0163(3) 2 1 d . . .
Te6 Te 0.37884(4) -0.25 0.22820(9) Uani 0.0153(3) 2 1 d . . .
Cl1 Cl 0.49757(12) -0.4808(3) 0.1685(3) Uani 0.0294(9) 4 1 d . . .
Cl2 Cl 0.17600(12) 0.5202(3) -0.1231(3) Uani 0.0313(9) 4 1 d . . .
Cl3 Cl 0.33202(12) 0.0191(3) 0.0411(3) Uani 0.0310(9) 4 1 d . . .
Cl4 Cl -0.00895(16) 0.4994(4) 0.3214(3) Uani 0.0500(13) 4 1 d . . .
Cl5 Cl 0.40966(15) 0.25 0.2974(4) Uani 0.0255(12) 2 1 d . . .
Cl6 Cl 0.17144(13) 0.5183(3) 0.5273(3) Uani 0.0344(10) 4 1 d . . .
Cl7 Cl -0.08000(15) 0.75 0.0335(4) Uani 0.0288(13) 2 1 d . . .
Cl8 Cl 0.34452(13) 0.0175(3) 0.6984(3) Uani 0.0349(10) 4 1 d . . .
Cl9 Cl 0.24424(14) 0.75 0.1589(4) Uani 0.0271(13) 2 1 d . . .
Cl10 Cl 0.0989(4) 0.25 0.2743(11) Uani 0.057(4) 2 0.5 d . . .
Cl11 Cl 0.2687(4) 0.75 0.4564(9) Uani 0.053(4) 2 0.5 d . . .
Cl12 Cl 0.4386(4) 0.25 0.5856(10) Uani 0.052(4) 2 0.5 d . . .
O1 O 0.0378(3) 0.75 0.1895(9) Uiso 0.016(2) 2 1 d . . .
O2 O 0.3794(3) -0.25 0.5551(9) Uiso 0.016(2) 2 1 d . . .
O3 O 0.2061(4) 0.25 0.3912(9) Uiso 0.021(2) 2 1 d . . .
O4 O 0.4484(3) -0.25 0.3237(9) Uiso 0.015(2) 2 1 d . . .
O5 O 0.1325(3) 0.5957(7) 0.2480(6) Uiso 0.0185(15) 4 1 d . . .
O6 O 0.1225(4) 0.75 0.0217(9) Uiso 0.018(2) 2 1 d . . .
O7 O -0.0302(3) 0.4053(8) 0.0440(7) Uiso 0.0219(16) 4 1 d . . .
O8 O 0.3036(3) 0.0951(7) 0.4229(6) Uiso 0.0205(16) 4 1 d . . .
O9 O 0.4740(3) -0.4053(7) 0.5513(6) Uiso 0.0188(15) 4 1 d . . .
O10 O 0.1891(3) 0.4043(7) 0.1571(6) Uiso 0.0189(15) 4 1 d . . .
O11 O 0.2828(4) 0.25 0.1942(9) Uiso 0.022(2) 2 1 d . . .
O12 O 0.3547(3) -0.0958(8) 0.3223(7) Uiso 0.0214(16) 4 1 d . . .
O13 O 0.0474(12) 0.25 0.478(3) Uiso 0.065(8) 2 0.5 d . . .
H1o13 H 0.039591 0.25 0.421957 Uiso 0.098 2 0.5 d . . .
N1 N 0.5867(8) 0.25 0.0717(17) Uiso 0.0742 2 1 d . . .
H1n1 H 0.415001 0.75 0.852194 Uiso 0.098 2 1 d . . .
H2n1 H 0.604294 0.321224 0.043893 Uiso 0.098 4 1 d . . .
H3n1 H 0.439001 0.75 0.98194 Uiso 0.098 2 1 d . . .
N2 N 0.246285 0.25 0.788383 Uiso 0.0949 2 1 d . . .
H1n2 H 0.241947 0.142528 0.777538 Uiso 0.098 4 1 d . . .
H2n2 H 0.280045 0.25 0.819138 Uiso 0.098 2 1 d . . .
H3n2 H 0.241148 0.25 0.870401 Uiso 0.098 2 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 Cl1 . 1_566 3.476(3) ?
Rb1 Cl1 . 2_656 3.355(3) ?
Rb1 Cl1 . 3_656 3.355(3) ?
Rb1 Cl1 . 4_546 3.476(3) ?
Rb1 Cl3 . 1_556 3.293(3) ?
Rb1 Cl3 . 4_556 3.293(3) ?
Rb1 Cl5 . 1_556 3.412(4) ?
Rb1 H3n1 . 2_647 3.2529(18) ?
Rb2 Cl2 . 1_556 3.334(3) ?
Rb2 Cl2 . 4_566 3.334(3) ?
Rb2 Cl3 . 1_566 3.353(3) ?
Rb2 Cl3 . 4_556 3.353(3) ?
Rb2 Cl8 . 1_565 3.468(3) ?
Rb2 Cl8 . 4_555 3.468(3) ?
Rb2 Cl9 . 1_556 3.468(5) ?
Rb2 N1 . 2_656 3.315(18) ?
Rb2 H2n1 . 2_656 3.0290(19) ?
Rb2 H2n1 . 3_666 3.0290(19) ?
Rb3 Cu4 . 2_546 4.064(3) ?
Rb3 Cu4 . 3_566 4.064(3) ?
Rb3 Cl2 . 1_556 3.397(3) ?
Rb3 Cl2 . 4_556 3.397(3) ?
Rb3 Cl4 . 2_546 3.543(4) ?
Rb3 Cl4 . 3_566 3.543(4) ?
Rb3 Cl6 . . 3.355(3) ?
Rb3 Cl6 . 4_555 3.355(3) ?
Rb3 Cl7 . 2_546 3.222(5) ?
Rb3 O13 . . 2.65(3) ?
Rb3 H1o13 . . 3.213(2) ?
Rb3 N2 . . 3.197(2) ?
Rb3 H1n2 . . 3.229(2) ?
Rb3 H1n2 . 4_555 3.229(2) ?
Cu1 Cl1 . . 2.245(3) ?
Cu1 Cl12 . 2_646 2.413(7) ?
Cu1 O4 . . 1.920(5) ?
Cu1 O9 . . 2.002(7) ?
Cu1 O9 . 3_646 1.951(7) ?
Cu2 Cl2 . . 2.255(3) ?
Cu2 Cl9 . . 2.664(3) ?
Cu2 O5 . . 2.039(7) ?
Cu2 O6 . . 1.898(5) ?
Cu2 O10 . . 1.904(7) ?
Cu3 Cl6 . . 2.229(3) ?
Cu3 Cl10 . . 2.422(8) ?
Cu3 O3 . . 1.938(5) ?
Cu3 O5 . . 1.951(7) ?
Cu3 O10 . . 1.983(7) ?
Cu4 Cl4 . . 2.238(4) ?
Cu4 Cl7 . . 2.630(3) ?
Cu4 O1 . . 1.925(5) ?
Cu4 O7 . . 1.909(7) ?
Cu4 O7 . 3_565 2.033(7) ?
Cu5 Cl3 . . 2.255(3) ?
Cu5 Cl5 . . 2.661(3) ?
Cu5 O8 . . 2.025(7) ?
Cu5 O11 . . 1.907(5) ?
Cu5 O12 . . 1.925(7) ?
Cu6 Cl8 . . 2.234(3) ?
Cu6 Cl11 . 1_545 2.437(7) ?
Cu6 O2 . . 1.934(5) ?
Cu6 O8 . . 1.938(7) ?
Cu6 O12 . . 1.985(7) ?
Te1 O1 . . 1.869(8) ?
Te1 O5 . . 1.863(7) ?
Te1 O5 . 4_565 1.863(7) ?
Te2 O3 . . 1.875(9) ?
Te2 O8 . . 1.880(7) ?
Te2 O8 . 4_555 1.880(7) ?
Te3 O6 . . 1.879(9) ?
Te3 O7 . 2_555 1.876(7) ?
Te3 O7 . 3_565 1.876(7) ?
Te4 O2 . . 1.891(8) ?
Te4 O9 . . 1.873(7) ?
Te4 O9 . 4_545 1.873(7) ?
Te5 O10 . . 1.885(7) ?
Te5 O10 . 4_555 1.885(7) ?
Te5 O11 . . 1.881(9) ?
Te6 O4 . . 1.877(8) ?
Te6 O12 . . 1.876(7) ?
Te6 O12 . 4_545 1.876(7) ?
Cl1 N1 . 1_545 3.550(14) ?
Cl2 N2 . 1_554 3.239(3) ?
Cl3 N1 . 2_645 3.491(14) ?
Cl8 N2 . . 3.455(3) ?
O13 H1o13 . . 0.60(3) ?
N1 H1n1 . 2_646 0.814(19) ?
N1 H2n1 . . 0.858(13) ?
N1 H2n1 . 4_555 0.858(13) ?
N1 H3n1 . 2_646 0.797(17) ?
N2 H2n2 . . 0.85442(8) ?
N2 H3n2 . . 0.89508(8) ?

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
Cl1 Rb1 Cl1 1_566 . 2_656 117.56(9) ?
Cl1 Rb1 Cl1 1_566 . 3_656 63.77(7) ?
Cl1 Rb1 Cl1 1_566 . 4_546 91.07(8) ?
Cl1 Rb1 Cl3 1_566 . 1_556 132.25(9) ?
Cl1 Rb1 Cl3 1_566 . 4_556 75.53(7) ?
Cl1 Rb1 Cl5 1_566 . 1_556 64.37(7) ?
Cl1 Rb1 H3n1 1_566 . 2_647 61.21(6) ?
Cl1 Rb1 Cl1 2_656 . 3_656 78.65(8) ?
Cl1 Rb1 Cl1 2_656 . 4_546 63.77(7) ?
Cl1 Rb1 Cl3 2_656 . 1_556 97.37(7) ?
Cl1 Rb1 Cl3 2_656 . 4_556 161.32(9) ?
Cl1 Rb1 Cl5 2_656 . 1_556 128.14(7) ?
Cl1 Rb1 H3n1 2_656 . 2_647 56.53(5) ?
Cl1 Rb1 Cl1 3_656 . 4_546 117.56(9) ?
Cl1 Rb1 Cl3 3_656 . 1_556 161.32(9) ?
Cl1 Rb1 Cl3 3_656 . 4_556 97.37(7) ?
Cl1 Rb1 Cl5 3_656 . 1_556 128.14(7) ?
Cl1 Rb1 H3n1 3_656 . 2_647 56.53(5) ?
Cl1 Rb1 Cl3 4_546 . 1_556 75.53(7) ?
Cl1 Rb1 Cl3 4_546 . 4_556 132.25(9) ?
Cl1 Rb1 Cl5 4_546 . 1_556 64.37(7) ?
Cl1 Rb1 H3n1 4_546 . 2_647 61.21(6) ?
Cl3 Rb1 Cl3 1_556 . 4_556 80.51(8) ?
Cl3 Rb1 Cl5 1_556 . 1_556 68.57(7) ?
Cl3 Rb1 H3n1 1_556 . 2_647 135.76(6) ?
Cl3 Rb1 Cl5 4_556 . 1_556 68.57(7) ?
Cl3 Rb1 H3n1 4_556 . 2_647 135.76(6) ?
Cl5 Rb1 H3n1 1_556 . 2_647 98.44(8) ?
Cl2 Rb2 Cl2 1_556 . 4_566 78.85(8) ?
Cl2 Rb2 Cl3 1_556 . 1_566 131.77(10) ?
Cl2 Rb2 Cl3 1_556 . 4_556 74.16(7) ?
Cl2 Rb2 Cl8 1_556 . 1_565 153.31(9) ?
Cl2 Rb2 Cl8 1_556 . 4_555 89.48(7) ?
Cl2 Rb2 Cl9 1_556 . 1_556 69.36(7) ?
Cl2 Rb2 N1 1_556 . 2_656 136.56(14) ?
Cl2 Rb2 H2n1 1_556 . 2_656 143.65(7) ?
Cl2 Rb2 H2n1 1_556 . 3_666 122.02(6) ?
Cl2 Rb2 Cl3 4_566 . 1_566 74.16(7) ?
Cl2 Rb2 Cl3 4_566 . 4_556 131.77(10) ?
Cl2 Rb2 Cl8 4_566 . 1_565 89.48(7) ?
Cl2 Rb2 Cl8 4_566 . 4_555 153.31(9) ?
Cl2 Rb2 Cl9 4_566 . 1_556 69.36(7) ?
Cl2 Rb2 N1 4_566 . 2_656 136.56(14) ?
Cl2 Rb2 H2n1 4_566 . 2_656 122.02(6) ?
Cl2 Rb2 H2n1 4_566 . 3_666 143.65(7) ?
Cl3 Rb2 Cl3 1_566 . 4_556 95.35(8) ?
Cl3 Rb2 Cl8 1_566 . 1_565 65.41(7) ?
Cl3 Rb2 Cl8 1_566 . 4_555 129.40(9) ?
Cl3 Rb2 Cl9 1_566 . 1_556 63.98(7) ?
Cl3 Rb2 N1 1_566 . 2_656 63.14(19) ?
Cl3 Rb2 H2n1 1_566 . 2_656 48.49(5) ?
Cl3 Rb2 H2n1 1_566 . 3_666 69.97(6) ?
Cl3 Rb2 Cl8 4_556 . 1_565 129.40(9) ?
Cl3 Rb2 Cl8 4_556 . 4_555 65.41(7) ?
Cl3 Rb2 Cl9 4_556 . 1_556 63.98(7) ?
Cl3 Rb2 N1 4_556 . 2_656 63.14(19) ?
Cl3 Rb2 H2n1 4_556 . 2_656 69.97(6) ?
Cl3 Rb2 H2n1 4_556 . 3_666 48.49(5) ?
Cl8 Rb2 Cl8 1_565 . 4_555 90.58(9) ?
Cl8 Rb2 Cl9 1_565 . 1_556 128.69(6) ?
Cl8 Rb2 N1 1_565 . 2_656 66.5(2) ?
Cl8 Rb2 H2n1 1_565 . 2_656 62.39(6) ?
Cl8 Rb2 H2n1 1_565 . 3_666 81.05(6) ?
Cl8 Rb2 Cl9 4_555 . 1_556 128.69(6) ?
Cl8 Rb2 N1 4_555 . 2_656 66.5(2) ?
Cl8 Rb2 H2n1 4_555 . 2_656 81.05(6) ?
Cl8 Rb2 H2n1 4_555 . 3_666 62.39(6) ?
Cl9 Rb2 N1 1_556 . 2_656 97.2(3) ?
Cl9 Rb2 H2n1 1_556 . 2_656 89.49(7) ?
Cl9 Rb2 H2n1 1_556 . 3_666 89.49(7) ?
N1 Rb2 H2n1 2_656 . 2_656 14.67(17) ?
N1 Rb2 H2n1 2_656 . 3_666 14.67(17) ?
H2n1 Rb2 H2n1 2_656 . 3_666 25.024(15) ?
Cu4 Rb3 Cu4 2_546 . 3_566 46.21(4) ?
Cu4 Rb3 Cl2 2_546 . 1_556 105.68(8) ?
Cu4 Rb3 Cl2 2_546 . 4_556 72.24(6) ?
Cu4 Rb3 Cl4 2_546 . 2_546 33.34(6) ?
Cu4 Rb3 Cl4 2_546 . 3_566 71.10(8) ?
Cu4 Rb3 Cl6 2_546 . . 152.47(8) ?
Cu4 Rb3 Cl6 2_546 . 4_555 107.97(6) ?
Cu4 Rb3 Cl7 2_546 . 2_546 40.27(6) ?
Cu4 Rb3 O13 2_546 . . 88.3(6) ?
Cu4 Rb3 H1o13 2_546 . . 92.06(6) ?
Cu4 Rb3 N2 2_546 . . 125.11(6) ?
Cu4 Rb3 H1n2 2_546 . . 116.36(5) ?
Cu4 Rb3 H1n2 2_546 . 4_555 133.22(6) ?
Cu4 Rb3 Cl2 3_566 . 1_556 72.24(6) ?
Cu4 Rb3 Cl2 3_566 . 4_556 105.68(8) ?
Cu4 Rb3 Cl4 3_566 . 2_546 71.10(8) ?
Cu4 Rb3 Cl4 3_566 . 3_566 33.34(6) ?
Cu4 Rb3 Cl6 3_566 . . 107.97(6) ?
Cu4 Rb3 Cl6 3_566 . 4_555 152.47(8) ?
Cu4 Rb3 Cl7 3_566 . 2_546 40.27(6) ?
Cu4 Rb3 O13 3_566 . . 88.3(6) ?
Cu4 Rb3 H1o13 3_566 . . 92.06(6) ?
Cu4 Rb3 N2 3_566 . . 125.11(6) ?
Cu4 Rb3 H1n2 3_566 . . 133.22(6) ?
Cu4 Rb3 H1n2 3_566 . 4_555 116.36(5) ?
Cl2 Rb3 Cl2 1_556 . 4_556 94.25(9) ?
Cl2 Rb3 Cl4 1_556 . 2_546 138.83(11) ?
Cl2 Rb3 Cl4 1_556 . 3_566 78.33(8) ?
Cl2 Rb3 Cl6 1_556 . . 66.40(7) ?
Cl2 Rb3 Cl6 1_556 . 4_555 132.80(11) ?
Cl2 Rb3 Cl7 1_556 . 2_546 66.70(7) ?
Cl2 Rb3 O13 1_556 . . 132.78(7) ?
Cl2 Rb3 H1o13 1_556 . . 132.87(5) ?
Cl2 Rb3 N2 1_556 . . 58.74(6) ?
Cl2 Rb3 H1n2 1_556 . . 75.02(7) ?
Cl2 Rb3 H1n2 1_556 . 4_555 44.92(6) ?
Cl2 Rb3 Cl4 4_556 . 2_546 78.33(8) ?
Cl2 Rb3 Cl4 4_556 . 3_566 138.83(11) ?
Cl2 Rb3 Cl6 4_556 . . 132.80(11) ?
Cl2 Rb3 Cl6 4_556 . 4_555 66.40(7) ?
Cl2 Rb3 Cl7 4_556 . 2_546 66.70(7) ?
Cl2 Rb3 O13 4_556 . . 132.78(7) ?
Cl2 Rb3 H1o13 4_556 . . 132.87(5) ?
Cl2 Rb3 N2 4_556 . . 58.74(6) ?
Cl2 Rb3 H1n2 4_556 . . 44.92(6) ?
Cl2 Rb3 H1n2 4_556 . 4_555 75.02(7) ?
Cl4 Rb3 Cl4 2_546 . 3_566 81.32(10) ?
Cl4 Rb3 Cl6 2_546 . . 144.15(10) ?
Cl4 Rb3 Cl6 2_546 . 4_555 81.40(8) ?
Cl4 Rb3 Cl7 2_546 . 2_546 73.32(8) ?
Cl4 Rb3 O13 2_546 . . 63.7(5) ?
Cl4 Rb3 H1o13 2_546 . . 66.60(6) ?
Cl4 Rb3 N2 2_546 . . 136.35(6) ?
Cl4 Rb3 H1n2 2_546 . . 119.61(6) ?
Cl4 Rb3 H1n2 2_546 . 4_555 153.34(7) ?
Cl4 Rb3 Cl6 3_566 . . 81.40(8) ?
Cl4 Rb3 Cl6 3_566 . 4_555 144.15(10) ?
Cl4 Rb3 Cl7 3_566 . 2_546 73.32(8) ?
Cl4 Rb3 O13 3_566 . . 63.7(5) ?
Cl4 Rb3 H1o13 3_566 . . 66.60(6) ?
Cl4 Rb3 N2 3_566 . . 136.35(6) ?
Cl4 Rb3 H1n2 3_566 . . 153.34(7) ?
Cl4 Rb3 H1n2 3_566 . 4_555 119.61(6) ?
Cl6 Rb3 Cl6 . . 4_555 94.91(10) ?
Cl6 Rb3 Cl7 . . 2_546 130.06(6) ?
Cl6 Rb3 O13 . . . 80.4(4) ?
Cl6 Rb3 H1o13 . . . 77.73(6) ?
Cl6 Rb3 N2 . . . 74.92(7) ?
Cl6 Rb3 H1n2 . . . 87.91(8) ?
Cl6 Rb3 H1n2 . . 4_555 60.76(6) ?
Cl6 Rb3 Cl7 4_555 . 2_546 130.06(6) ?
Cl6 Rb3 O13 4_555 . . 80.4(4) ?
Cl6 Rb3 H1o13 4_555 . . 77.73(6) ?
Cl6 Rb3 N2 4_555 . . 74.92(7) ?
Cl6 Rb3 H1n2 4_555 . . 60.76(6) ?
Cl6 Rb3 H1n2 4_555 . 4_555 87.91(8) ?
Cl7 Rb3 O13 2_546 . . 122.1(7) ?
Cl7 Rb3 H1o13 2_546 . . 126.19(10) ?
Cl7 Rb3 N2 2_546 . . 94.76(8) ?
Cl7 Rb3 H1n2 2_546 . . 95.89(8) ?
Cl7 Rb3 H1n2 2_546 . 4_555 95.89(8) ?
O13 Rb3 H1o13 . . . 4.1(7) ?
O13 Rb3 N2 . . . 143.2(7) ?
O13 Rb3 H1n2 . . . 138.3(6) ?
O13 Rb3 H1n2 . . 4_555 138.3(6) ?
H1o13 Rb3 N2 . . . 139.05(8) ?
H1o13 Rb3 H1n2 . . . 134.68(7) ?
H1o13 Rb3 H1n2 . . 4_555 134.68(7) ?
N2 Rb3 H1n2 . . . 17.914(13) ?
N2 Rb3 H1n2 . . 4_555 17.914(13) ?
H1n2 Rb3 H1n2 . . 4_555 35.72(3) ?
Cl1 Cu1 Cl12 . . 2_646 100.1(3) ?
Cl1 Cu1 O4 . . . 93.2(3) ?
Cl1 Cu1 O9 . . . 170.7(2) ?
Cl1 Cu1 O9 . . 3_646 96.9(2) ?
Cl12 Cu1 O4 2_646 . . 80.7(3) ?
Cl12 Cu1 O9 2_646 . . 88.5(3) ?
Cl12 Cu1 O9 2_646 . 3_646 98.7(2) ?
O4 Cu1 O9 . . . 91.5(3) ?
O4 Cu1 O9 . . 3_646 169.8(4) ?
O9 Cu1 O9 . . 3_646 78.3(3) ?
Cl2 Cu2 Cl9 . . . 103.54(12) ?
Cl2 Cu2 O5 . . . 166.9(2) ?
Cl2 Cu2 O6 . . . 92.7(3) ?
Cl2 Cu2 O10 . . . 97.6(2) ?
Cl9 Cu2 O5 . . . 89.5(2) ?
Cl9 Cu2 O6 . . . 86.1(2) ?
Cl9 Cu2 O10 . . . 97.2(2) ?
O5 Cu2 O6 . . . 89.5(4) ?
O5 Cu2 O10 . . . 79.2(3) ?
O6 Cu2 O10 . . . 168.2(4) ?
Cl6 Cu3 Cl10 . . . 114.4(3) ?
Cl6 Cu3 O3 . . . 93.4(3) ?
Cl6 Cu3 O5 . . . 94.8(2) ?
Cl6 Cu3 O10 . . . 159.0(2) ?
Cl10 Cu3 O3 . . . 78.1(3) ?
Cl10 Cu3 O5 . . . 97.9(3) ?
Cl10 Cu3 O10 . . . 86.5(3) ?
O3 Cu3 O5 . . . 171.8(3) ?
O3 Cu3 O10 . . . 93.1(4) ?
O5 Cu3 O10 . . . 79.5(3) ?
Rb3 Cu4 Cl4 2_556 . . 60.46(10) ?
Rb3 Cu4 Cl7 2_556 . . 52.38(10) ?
Rb3 Cu4 O1 2_556 . . 81.1(3) ?
Rb3 Cu4 O7 2_556 . . 106.3(2) ?
Rb3 Cu4 O7 2_556 . 3_565 139.88(19) ?
Cl4 Cu4 Cl7 . . . 112.24(14) ?
Cl4 Cu4 O1 . . . 92.0(3) ?
Cl4 Cu4 O7 . . . 94.4(2) ?
Cl4 Cu4 O7 . . 3_565 159.7(2) ?
Cl7 Cu4 O1 . . . 86.2(2) ?
Cl7 Cu4 O7 . . . 95.8(2) ?
Cl7 Cu4 O7 . . 3_565 87.9(2) ?
O1 Cu4 O7 . . . 172.0(4) ?
O1 Cu4 O7 . . 3_565 92.0(3) ?
O7 Cu4 O7 . . 3_565 80.4(3) ?
Cl3 Cu5 Cl5 . . . 100.11(12) ?
Cl3 Cu5 O8 . . . 167.7(2) ?
Cl3 Cu5 O11 . . . 92.7(3) ?
Cl3 Cu5 O12 . . . 97.4(2) ?
Cl5 Cu5 O8 . . . 91.8(2) ?
Cl5 Cu5 O11 . . . 86.5(2) ?
Cl5 Cu5 O12 . . . 97.6(2) ?
O8 Cu5 O11 . . . 91.0(4) ?
O8 Cu5 O12 . . . 77.8(3) ?
O11 Cu5 O12 . . . 168.1(4) ?
Cl8 Cu6 Cl11 . . 1_545 111.7(3) ?
Cl8 Cu6 O2 . . . 94.8(3) ?
Cl8 Cu6 O8 . . . 93.9(2) ?
Cl8 Cu6 O12 . . . 161.2(2) ?
Cl11 Cu6 O2 1_545 . . 78.7(3) ?
Cl11 Cu6 O8 1_545 . . 98.3(2) ?
Cl11 Cu6 O12 1_545 . . 86.5(3) ?
O2 Cu6 O8 . . . 171.3(3) ?
O2 Cu6 O12 . . . 93.2(3) ?
O8 Cu6 O12 . . . 78.4(3) ?
O1 Te1 O5 . . . 94.3(3) ?
O1 Te1 O5 . . 4_565 94.3(3) ?
O5 Te1 O5 . . 4_565 99.5(3) ?
O3 Te2 O8 . . . 95.4(3) ?
O3 Te2 O8 . . 4_555 95.4(3) ?
O8 Te2 O8 . . 4_555 98.8(3) ?
O6 Te3 O7 . . 2_555 92.1(3) ?
O6 Te3 O7 . . 3_565 92.1(3) ?
O7 Te3 O7 2_555 . 3_565 99.4(3) ?
O2 Te4 O9 . . . 93.4(3) ?
O2 Te4 O9 . . 4_545 93.4(3) ?
O9 Te4 O9 . . 4_545 99.6(3) ?
O10 Te5 O10 . . 4_555 97.9(3) ?
O10 Te5 O11 . . . 91.5(3) ?
O10 Te5 O11 4_555 . . 91.5(3) ?
O4 Te6 O12 . . . 92.4(3) ?
O4 Te6 O12 . . 4_545 92.4(3) ?
O12 Te6 O12 . . 4_545 98.4(3) ?
Rb1 Cl1 Rb1 1_544 . 2_646 116.23(9) ?
Rb1 Cl1 Cu1 1_544 . . 126.93(12) ?
Rb1 Cl1 N1 1_544 . 1_545 67.5(3) ?
Rb1 Cl1 Cu1 2_646 . . 116.18(11) ?
Rb1 Cl1 N1 2_646 . 1_545 84.7(2) ?
Cu1 Cl1 N1 . . 1_545 125.3(3) ?
Rb2 Cl2 Rb3 1_554 . 1_554 133.03(11) ?
Rb2 Cl2 Cu2 1_554 . . 98.35(10) ?
Rb2 Cl2 N2 1_554 . 1_554 91.51(8) ?
Rb3 Cl2 Cu2 1_554 . . 128.25(13) ?
Rb3 Cl2 N2 1_554 . 1_554 57.56(6) ?
Cu2 Cl2 N2 . . 1_554 127.65(11) ?
Rb1 Cl3 Rb2 1_554 . 1_544 127.18(10) ?
Rb1 Cl3 Cu5 1_554 . . 100.27(10) ?
Rb1 Cl3 N1 1_554 . 2_645 86.6(2) ?
Rb2 Cl3 Cu5 1_544 . . 132.14(12) ?
Rb2 Cl3 N1 1_544 . 2_645 57.9(3) ?
Cu5 Cl3 N1 . . 2_645 128.8(3) ?
Rb3 Cl4 Cu4 2_556 . . 86.20(11) ?
Rb1 Cl5 Cu5 1_554 . . 89.54(10) ?
Rb1 Cl5 Cu5 1_554 . 4_555 89.54(10) ?
Cu5 Cl5 Cu5 . . 4_555 73.05(10) ?
Rb3 Cl6 Cu3 . . . 103.59(11) ?
Rb3 Cl7 Cu4 2_556 . . 87.34(11) ?
Rb3 Cl7 Cu4 2_556 . 4_565 87.34(11) ?
Cu4 Cl7 Cu4 . . 4_565 74.66(10) ?
Rb2 Cl8 Cu6 1_545 . . 102.35(11) ?
Rb2 Cl8 N2 1_545 . . 85.70(8) ?
Cu6 Cl8 N2 . . . 123.06(11) ?
Rb2 Cl9 Cu2 1_554 . . 87.72(11) ?
Rb2 Cl9 Cu2 1_554 . 4_565 87.72(11) ?
Cu2 Cl9 Cu2 . . 4_565 73.32(9) ?
Cu3 Cl10 Cu3 . . 4_555 85.5(3) ?
Cu6 Cl11 Cu6 1_565 . 4_555 84.6(3) ?
Cu1 Cl12 Cu1 2_656 . 3_656 83.6(3) ?
Cu4 O1 Cu4 . . 4_565 111.9(4) ?
Cu4 O1 Te1 . . . 123.7(2) ?
Cu4 O1 Te1 4_565 . . 123.7(2) ?
Cu6 O2 Cu6 . . 4_545 116.0(4) ?
Cu6 O2 Te4 . . . 122.0(2) ?
Cu6 O2 Te4 4_545 . . 122.0(2) ?
Cu3 O3 Cu3 . . 4_555 116.1(4) ?
Cu3 O3 Te2 . . . 122.0(2) ?
Cu3 O3 Te2 4_555 . . 122.0(2) ?
Cu1 O4 Cu1 . . 4_545 113.8(4) ?
Cu1 O4 Te6 . . . 123.0(2) ?
Cu1 O4 Te6 4_545 . . 123.0(2) ?
Cu2 O5 Cu3 . . . 98.5(3) ?
Cu2 O5 Te1 . . . 130.1(4) ?
Cu3 O5 Te1 . . . 129.7(4) ?
Cu2 O6 Cu2 . . 4_565 113.8(4) ?
Cu2 O6 Te3 . . . 121.6(2) ?
Cu2 O6 Te3 4_565 . . 121.6(2) ?
Cu4 O7 Cu4 . . 3_565 99.6(3) ?
Cu4 O7 Te3 . . 2_545 129.0(4) ?
Cu4 O7 Te3 3_565 . 2_545 130.5(4) ?
Cu5 O8 Cu6 . . . 100.8(3) ?
Cu5 O8 Te2 . . . 129.9(4) ?
Cu6 O8 Te2 . . . 128.0(4) ?
Cu1 O9 Cu1 . . 3_646 101.7(3) ?
Cu1 O9 Te4 . . . 132.8(4) ?
Cu1 O9 Te4 3_646 . . 123.3(4) ?
Cu2 O10 Cu3 . . . 102.2(3) ?
Cu2 O10 Te5 . . . 124.5(4) ?
Cu3 O10 Te5 . . . 133.0(4) ?
Cu5 O11 Cu5 . . 4_555 112.3(4) ?
Cu5 O11 Te5 . . . 122.9(2) ?
Cu5 O11 Te5 4_555 . . 122.9(2) ?
Cu5 O12 Cu6 . . . 102.6(3) ?
Cu5 O12 Te6 . . . 122.5(4) ?
Cu6 O12 Te6 . . . 134.1(4) ?
Rb3 O13 H1o13 . . . 158(3) ?
Rb3 H1o13 O13 . . . 18(3) ?
Rb2 N1 Cl1 2_646 . 1_565 124.5(3) ?
Rb2 N1 Cl1 2_646 . 4_545 124.5(3) ?
Rb2 N1 Cl3 2_646 . 2_655 59.0(3) ?
Rb2 N1 Cl3 2_646 . 3_655 59.0(3) ?
Rb2 N1 H1n1 2_646 . 2_646 86.2(13) ?
Rb2 N1 H2n1 2_646 . . 63.4(11) ?
Rb2 N1 H2n1 2_646 . 4_555 63.4(11) ?
Rb2 N1 H3n1 2_646 . 2_646 149.0(17) ?
Cl1 N1 Cl1 1_565 . 4_545 88.6(4) ?
Cl1 N1 Cl3 1_565 . 2_655 90.32(7) ?
Cl1 N1 Cl3 1_565 . 3_655 176.2(6) ?
Cl1 N1 H1n1 1_565 . 2_646 66.5(8) ?
Cl1 N1 H2n1 1_565 . . 85.5(8) ?
Cl1 N1 H2n1 1_565 . 4_555 172.1(13) ?
Cl1 N1 H3n1 1_565 . 2_646 75.0(10) ?
Cl1 N1 Cl3 4_545 . 2_655 176.2(6) ?
Cl1 N1 Cl3 4_545 . 3_655 90.32(7) ?
Cl1 N1 H1n1 4_545 . 2_646 66.5(8) ?
Cl1 N1 H2n1 4_545 . . 172.1(13) ?
Cl1 N1 H2n1 4_545 . 4_555 85.5(8) ?
Cl1 N1 H3n1 4_545 . 2_646 75.0(10) ?
Cl3 N1 Cl3 2_655 . 3_655 90.5(5) ?
Cl3 N1 H1n1 2_655 . 2_646 116.4(9) ?
Cl3 N1 H2n1 2_655 . . 5.1(8) ?
Cl3 N1 H2n1 2_655 . 4_555 95.1(12) ?
Cl3 N1 H3n1 2_655 . 2_646 101.2(11) ?
Cl3 N1 H1n1 3_655 . 2_646 116.4(9) ?
Cl3 N1 H2n1 3_655 . . 95.1(12) ?
Cl3 N1 H2n1 3_655 . 4_555 5.1(8) ?
Cl3 N1 H3n1 3_655 . 2_646 101.2(11) ?
H1n1 N1 H2n1 2_646 . . 115.6(14) ?
H1n1 N1 H2n1 2_646 . 4_555 115.6(14) ?
H1n1 N1 H3n1 2_646 . 2_646 125(2) ?
H2n1 N1 H2n1 . . 4_555 100(2) ?
H2n1 N1 H3n1 . . 2_646 98.3(15) ?
H2n1 N1 H3n1 4_555 . 2_646 98.3(15) ?
Rb2 H2n1 N1 2_646 . . 101.9(11) ?
Rb1 H3n1 N1 2_657 . 2_656 141.2(14) ?
Rb3 N2 Cl2 . . 1_556 63.70(5) ?
Rb3 N2 Cl2 . . 4_556 63.70(5) ?
Rb3 N2 Cl8 . . . 127.03(5) ?
Rb3 N2 Cl8 . . 4_555 127.03(5) ?
Rb3 N2 H2n2 . . . 177.17(4) ?
Rb3 N2 H3n2 . . . 94.13(4) ?
Cl2 N2 Cl2 1_556 . 4_556 100.45(8) ?
Cl2 N2 Cl8 1_556 . . 167.27(7) ?
Cl2 N2 Cl8 1_556 . 4_555 91.29(7) ?
Cl2 N2 H2n2 1_556 . . 114.82(5) ?
Cl2 N2 H3n2 1_556 . . 64.63(5) ?
Cl2 N2 Cl8 4_556 . . 91.29(7) ?
Cl2 N2 Cl8 4_556 . 4_555 167.27(7) ?
Cl2 N2 H2n2 4_556 . . 114.82(5) ?
Cl2 N2 H3n2 4_556 . . 64.63(5) ?
Cl8 N2 Cl8 . . 4_555 76.61(7) ?
Cl8 N2 H2n2 . . . 54.78(5) ?
Cl8 N2 H3n2 . . . 117.28(5) ?
Cl8 N2 H2n2 4_555 . . 54.78(5) ?
Cl8 N2 H3n2 4_555 . . 117.28(5) ?
H2n2 N2 H3n2 . . . 83.044(3) ?

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
O13 H1o13 Cl10 . . . 0.60(3) 2.273(12) 2.64(3) 122(3) ?
N1 H1n1 Te4 2_656 . 1_565 0.814(19) 2.4682(10) 3.253(19) 162.3(13) ?
N2 H3n2 Te5 . . 1_556 0.90 2.2819(10) 3.1744(10) 174.94(2) ?


