# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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. 
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#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2301263'
loop_
_audit_author_name
_audit_author_address
'Zuo Yakun'
;Fuzhou university
China
;
_audit_update_record             
;
2024-01-27 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_audit_creation_date             2024-01-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Cu2Nb12
_chemical_formula_moiety         
'C4 H16 Cu2 N4 Nb12 O38, 2(C4 H16 Cu N4), 2(K2 O10), 12(H2 O), K O6, 14[H2O]'
_chemical_formula_sum            'C12 H155 Cu4 K5 N12 Nb12 O90'
_chemical_formula_weight         3473.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1904(13)
_cell_length_b                   14.1814(13)
_cell_length_c                   15.3343(14)
_cell_angle_alpha                90.693(2)
_cell_angle_beta                 100.806(2)
_cell_angle_gamma                110.263(2)
_cell_volume                     2633.9(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.058
_cell_measurement_theta_min      2.650
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.650
_exptl_absorpt_coefficient_mu    2.359
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6810
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0613 before and 0.0444 after correction.
The Ratio of minimum to maximum transmission is 0.9138.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1734
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66038
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.357
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7760
_reflns_number_total             9118
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.656
_refine_diff_density_min         -2.781
_refine_diff_density_rms         0.257
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         9118
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1181P)²+45.6857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2059
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O21-Cu3
 2 with sigma of 0.02
 K2-O35
 2.3 with sigma of 0.02
 H29A-O19
 2 with sigma of 0.04
 H26A_$1-H27B
 2.2 with sigma of 0.04
 H33A-O14
 2 with sigma of 0.04
3. Rigid bond restraints
 K3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O30, K2, O20, O22, O23, O24, K1, O35, O25, O28, O31, O32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(K1) \\sim Ueq, Uanis(O30) \\sim Ueq, Uanis(O33) \\sim Ueq, Uanis(O34)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O35) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.02
Uanis(O37) \\sim Ueq, Uanis(O36) \\sim Ueq, Uanis(O38) \\sim Ueq, Uanis(O37)
\\sim Ueq, Uanis(O36) \\sim Ueq, Uanis(O38) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
5.a Riding coordinates:
 O29(H29A,H29B), O33(H33A,H33B), O26(H26A,H26B), O27(H27A,H27B), O34(H34A,H34B)
5.b Free rotating group:
 O21(H21A,H21B)
5.c Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), C2(H2C,H2D), C3(H3C,H3D), N4(H4A,H4B), N5(H5C,H5D),
 C4(H4C,H4D), N1(H1A,H1B), N6(H6A,H6B), C1(H1C,H1D), C5(H5A,H5B), C6(H6C,H6D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.16934(5) 0.13638(5) 0.53851(5) 0.01526(19) Uani 1 1 d . . . . .
Nb2 Nb 0.31889(6) 0.34953(5) 0.66202(5) 0.0183(2) Uani 1 1 d . . . . .
Nb3 Nb 0.20658(6) 0.14893(6) 0.76834(5) 0.0185(2) Uani 1 1 d . . . . .
Nb4 Nb 0.33083(6) 0.01792(6) 0.65980(6) 0.0207(2) Uani 1 1 d . . . . .
Nb5 Nb 0.44092(6) 0.22398(5) 0.55841(6) 0.0206(2) Uani 1 1 d . . . . .
Nb6 Nb 0.47885(6) 0.23667(6) 0.77916(6) 0.0248(2) Uani 1 1 d . . . . .
Cu1 Cu -0.08107(10) 0.04565(10) 0.35458(9) 0.0358(3) Uani 1 1 d . . . . .
O2 O -0.0940(4) -0.0974(4) 0.3529(4) 0.0164(11) Uani 1 1 d . . . . .
O3 O -0.1877(4) 0.0009(4) 0.4341(4) 0.0175(12) Uani 1 1 d . . . . .
O4 O 0.2900(4) 0.1688(4) 0.4774(4) 0.0192(12) Uani 1 1 d . . . . .
O5 O 0.1886(5) 0.2750(4) 0.5646(4) 0.0194(12) Uani 1 1 d . . . . .
O6 O -0.2163(4) -0.0103(4) 0.2613(4) 0.0200(12) Uani 1 1 d . . . . .
O1 O 0.4435(5) 0.3608(4) 0.7612(4) 0.0255(14) Uani 1 1 d . . . . .
O7 O 0.4136(5) 0.3504(4) 0.5763(4) 0.0219(13) Uani 1 1 d . . . . .
O8 O 0.2175(5) 0.2839(4) 0.7437(4) 0.0212(12) Uani 1 1 d . . . . .
O9 O 0.3512(5) 0.1907(5) 0.8444(4) 0.0270(14) Uani 1 1 d . . . . .
O10 O 0.3192(4) 0.1818(4) 0.6595(4) 0.0174(12) Uani 1 1 d . . . . .
O11 O 0.5457(5) 0.2559(4) 0.6734(5) 0.0273(14) Uani 1 1 d . . . . .
O12 O 0.4183(5) 0.0773(4) 0.5736(4) 0.0238(13) Uani 1 1 d . . . . .
O13 O 0.4474(5) 0.0876(5) 0.7598(5) 0.0280(14) Uani 1 1 d . . . . .
O14 O 0.3178(5) 0.4746(5) 0.6629(4) 0.0267(14) Uani 1 1 d D . . . .
O15 O 0.0510(4) 0.0960(4) 0.4487(4) 0.0204(13) Uani 1 1 d . . . . .
O16 O 0.5285(5) 0.2550(5) 0.4798(5) 0.0291(15) Uani 1 1 d . . . . .
O17 O 0.3280(5) -0.1084(5) 0.6608(5) 0.0294(15) Uani 1 1 d . . . . .
O18 O 0.1149(5) 0.1152(5) 0.8443(4) 0.0276(14) Uani 1 1 d . . . . .
N2 N -0.0785(6) 0.1938(6) 0.3465(6) 0.0296(18) Uani 1 1 d . . . . .
H2A H -0.144603 0.193443 0.319686 0.035 Uiso 1 1 calc R U . . .
H2B H -0.061745 0.224689 0.400941 0.035 Uiso 1 1 calc R U . . .
O19 O 0.5928(5) 0.2744(5) 0.8698(5) 0.0352(16) Uani 1 1 d D . . . .
N3 N 0.0181(7) 0.0868(6) 0.2597(5) 0.0270(17) Uani 1 1 d . . . . .
H3A H 0.087259 0.093488 0.283925 0.032 Uiso 1 1 calc R U . . .
H3B H -0.006583 0.039422 0.214412 0.032 Uiso 1 1 calc R U . . .
C2 C 0.0062(12) 0.2481(9) 0.2944(11) 0.059(4) Uani 1 1 d . U . . .
H2C H -0.012695 0.302844 0.267399 0.071 Uiso 1 1 calc R U . . .
H2D H 0.077528 0.277123 0.334560 0.071 Uiso 1 1 calc R U . . .
C3 C 0.0139(15) 0.1840(12) 0.2276(11) 0.075(4) Uani 1 1 d . U . . .
H3C H 0.079832 0.217941 0.204671 0.090 Uiso 1 1 calc R U . . .
H3D H -0.049279 0.170413 0.178945 0.090 Uiso 1 1 calc R U . . .
Cu2 Cu 0.500000 0.500000 0.500000 0.0241(4) Uani 1 2 d S . P . .
N4 N 0.4457(7) 0.4107(6) 0.3853(6) 0.0324(19) Uani 1 1 d . . . . .
H4A H 0.480583 0.441615 0.343549 0.039 Uiso 1 1 calc R U . . .
H4B H 0.458590 0.353506 0.393445 0.039 Uiso 1 1 calc R U . . .
N5 N 0.3547(6) 0.5214(6) 0.4693(6) 0.0332(19) Uani 1 1 d . . . . .
H5C H 0.310477 0.489226 0.505158 0.040 Uiso 1 1 calc R U . . .
H5D H 0.365301 0.586804 0.475654 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3257(10) 0.3892(10) 0.3576(9) 0.054(3) Uani 1 1 d . . . . .
H4C H 0.301361 0.365981 0.294850 0.065 Uiso 1 1 calc R U . . .
H4D H 0.285727 0.336476 0.391244 0.065 Uiso 1 1 calc R U . . .
Cu3 Cu 0.500000 0.500000 1.000000 0.0425(5) Uani 1 2 d DS . P . .
N1 N 0.5846(8) 0.4049(8) 1.0181(6) 0.049(2) Uani 1 1 d . . . . .
H1A H 0.567785 0.369146 1.064037 0.059 Uiso 1 1 calc R U . . .
H1B H 0.565321 0.362180 0.969776 0.059 Uiso 1 1 calc R U . . .
N6 N 0.6476(8) 0.6044(8) 1.0596(6) 0.050(3) Uani 1 1 d . . . . .
H6A H 0.676313 0.645108 1.019866 0.060 Uiso 1 1 calc R U . . .
H6B H 0.638283 0.641590 1.102481 0.060 Uiso 1 1 calc R U . . .
C1 C 0.7226(11) 0.5524(12) 1.0977(8) 0.059(4) Uani 1 1 d . . . . .
H1C H 0.708463 0.530571 1.155327 0.070 Uiso 1 1 calc R U . . .
H1D H 0.798570 0.598116 1.105884 0.070 Uiso 1 1 calc R U . . .
C5 C 0.7044(12) 0.4619(11) 1.0351(9) 0.058(3) Uani 1 1 d . . . . .
H5A H 0.727976 0.483185 0.979982 0.070 Uiso 1 1 calc R U . . .
H5B H 0.745232 0.420929 1.062438 0.070 Uiso 1 1 calc R U . . .
K2 K 0.1125(3) -0.2888(3) 0.4005(3) 0.0830(10) Uani 1 1 d D U . . .
O20 O 0.2560(5) -0.2659(5) 0.5278(6) 0.0403(16) Uani 1 1 d . U . . .
O22 O -0.0200(6) -0.3405(5) 0.4926(6) 0.0464(17) Uani 1 1 d . U . . .
O23 O 0.2372(6) -0.2536(7) 0.3004(6) 0.0552(19) Uani 1 1 d . U . . .
O24 O -0.0252(6) -0.3229(7) 0.2628(6) 0.053(2) Uani 1 1 d . U . . .
O25 O 0.2603(8) 0.1006(7) 0.3057(5) 0.0529(19) Uani 1 1 d . U . . .
O28 O 0.0816(8) -0.1464(9) 0.1800(7) 0.072(3) Uani 1 1 d . U . . .
C6 C 0.3033(10) 0.4802(10) 0.3735(10) 0.057(3) Uani 1 1 d . . . . .
H6C H 0.224240 0.465245 0.362591 0.068 Uiso 1 1 calc R U . . .
H6D H 0.334329 0.529716 0.333589 0.068 Uiso 1 1 calc R U . . .
O29 O 0.8126(7) 0.3459(9) 0.8788(8) 0.077(3) Uani 1 1 d . . . . .
H29A H 0.756768 0.333791 0.902766 0.115 Uiso 1 1 d DR U . . .
H29B H 0.810438 0.393221 0.845876 0.115 Uiso 1 1 d R U . . .
K1 K 0.2359(3) -0.0801(3) 0.3002(3) 0.0836(10) Uani 1 1 d . U . . .
O30 O 0.1131(6) -0.1195(6) 0.4028(5) 0.0404(16) Uani 1 1 d . U . . .
O31 O 0.3827(7) -0.0407(7) 0.4158(7) 0.062(2) Uani 1 1 d . U . . .
O32 O 0.3739(9) -0.0243(9) 0.2067(9) 0.084(3) Uani 1 1 d . U . . .
O33 O 0.1523(11) 0.5498(10) 0.5909(9) 0.097(4) Uani 1 1 d . U . . .
H33A H 0.211347 0.536470 0.599071 0.145 Uiso 1 1 d DR U . . .
H33B H 0.139907 0.554821 0.642811 0.145 Uiso 1 1 d R U . . .
K3 K 0.500000 0.000000 0.000000 0.0518(10) Uani 1 2 d S . P . .
O35 O 0.0592(12) -0.4760(8) 0.3885(12) 0.115(4) Uani 1 1 d D U . . .
O21 O 0.4465(9) 0.4609(7) 1.1428(6) 0.066(3) Uani 1 1 d DG . . . .
H21A H 0.467031 0.416315 1.169379 0.099 Uiso 1 1 d G U . . .
H21B H 0.400636 0.469637 1.171411 0.099 Uiso 1 1 d G U . . .
O26 O 0.5002(6) -0.1739(6) 0.6943(5) 0.0417(19) Uani 1 1 d . . . . .
H26A H 0.470102 -0.147345 0.726913 0.062 Uiso 1 1 d R U . . .
H26B H 0.454002 -0.191635 0.644933 0.062 Uiso 1 1 d R U . . .
O27 O 0.5806(10) 0.3535(7) 1.2188(7) 0.071(3) Uani 1 1 d . . . . .
H27A H 0.647145 0.360080 1.240216 0.107 Uiso 1 1 d R U . . .
H27B H 0.545225 0.290450 1.215596 0.107 Uiso 1 1 d DR U . . .
O34 O 0.7768(14) 0.6449(13) 0.8867(11) 0.127(5) Uani 1 1 d . U . . .
H34A H 0.796628 0.700044 0.862184 0.191 Uiso 1 1 d R U . . .
H34B H 0.829028 0.644444 0.928474 0.191 Uiso 1 1 d R U . . .
O36 O 0.357(3) -0.077(2) 0.038(2) 0.233(12) Uani 1 1 d . U . . .
O37 O 0.641(3) 0.020(3) 0.095(2) 0.271(15) Uani 1 1 d . U . . .
O38 O 0.413(2) 0.179(2) 0.0289(16) 0.198(9) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 Nb2 3.3084(10) . ?
Nb1 Nb5 3.3117(10) . ?
Nb1 Cu1 3.0730(15) 2_556 ?
Nb1 O2 2.081(6) 2_556 ?
Nb1 O3 2.082(6) 2_556 ?
Nb1 O4 1.919(5) . ?
Nb1 O5 1.920(5) . ?
Nb1 O10 2.340(5) . ?
Nb1 O15 1.794(6) . ?
Nb2 Nb3 3.3234(11) . ?
Nb2 Nb5 3.3409(10) . ?
Nb2 Nb6 3.3509(11) . ?
Nb2 O5 2.010(6) . ?
Nb2 O1 1.979(6) . ?
Nb2 O7 1.973(6) . ?
Nb2 O8 2.004(6) . ?
Nb2 O10 2.380(5) . ?
Nb2 O14 1.779(6) . ?
Nb3 Nb6 3.3391(11) . ?
Nb3 Cu1 3.0738(15) 2_556 ?
Nb3 O2 2.092(6) 2_556 ?
Nb3 O6 2.065(6) 2_556 ?
Nb3 O8 1.917(6) . ?
Nb3 O9 1.927(6) . ?
Nb3 O10 2.383(5) . ?
Nb3 O18 1.786(6) . ?
Nb4 Nb5 3.3291(11) . ?
Nb4 Nb6 3.3336(11) . ?
Nb4 Cu1 3.0628(14) 2_556 ?
Nb4 O3 2.081(6) 2_556 ?
Nb4 O6 2.081(6) 2_556 ?
Nb4 O10 2.382(5) . ?
Nb4 O12 1.927(6) . ?
Nb4 O13 1.929(7) . ?
Nb4 O17 1.780(6) . ?
Nb5 Nb6 3.3211(12) . ?
Nb5 O4 2.022(6) . ?
Nb5 O7 1.973(6) . ?
Nb5 O10 2.372(5) . ?
Nb5 O11 1.964(7) . ?
Nb5 O12 2.019(6) . ?
Nb5 O16 1.778(6) . ?
Nb6 O1 1.982(6) . ?
Nb6 O9 2.037(7) . ?
Nb6 O10 2.406(5) . ?
Nb6 O11 1.965(7) . ?
Nb6 O13 2.015(6) . ?
Nb6 O19 1.767(7) . ?
Cu1 O2 1.976(5) . ?
Cu1 O3 1.977(6) . ?
Cu1 O6 1.973(6) . ?
Cu1 O15 1.949(6) . ?
Cu1 N2 2.095(7) . ?
Cu1 N3 2.091(7) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C2 1.495(14) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C3 1.484(15) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C2 C3 1.40(2) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
Cu2 N4 2.013(8) 2_666 ?
Cu2 N4 2.013(8) . ?
Cu2 N5 2.014(8) 2_666 ?
Cu2 N5 2.014(8) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 C4 1.480(14) . ?
N5 H5C 0.8900 . ?
N5 H5D 0.8900 . ?
N5 C6 1.513(16) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C4 C6 1.448(19) . ?
Cu3 N1 2.019(10) 2_667 ?
Cu3 N1 2.019(10) . ?
Cu3 N6 2.030(10) 2_667 ?
Cu3 N6 2.030(10) . ?
Cu3 O21 2.438(10) . ?
Cu3 O21 2.438(10) 2_667 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C5 1.475(17) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 C1 1.471(17) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C5 1.516(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
K2 O20 2.382(9) . ?
K2 O22 2.376(10) . ?
K2 O23 2.390(10) . ?
K2 O24 2.433(10) . ?
K2 K1 3.389(6) . ?
K2 O30 2.398(8) . ?
K2 O35 2.495(11) . ?
O23 K1 2.467(10) . ?
O25 K1 2.468(10) . ?
O28 K1 2.377(11) . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
O29 H29A 0.8497 . ?
O29 H29B 0.8499 . ?
K1 O30 2.400(9) . ?
K1 O31 2.269(9) . ?
K1 O32 2.450(12) . ?
O33 H33A 0.8505 . ?
O33 H33B 0.8496 . ?
K3 O36 2.02(3) . ?
K3 O36 2.02(3) 2_655 ?
K3 O37 2.07(3) . ?
K3 O37 2.07(3) 2_655 ?
K3 O38 3.19(3) 2_655 ?
K3 O38 3.19(3) . ?
O21 H21A 0.8504 . ?
O21 H21B 0.8498 . ?
O26 H26A 0.8508 . ?
O26 H26B 0.8506 . ?
O27 H27A 0.8490 . ?
O27 H27B 0.8496 . ?
O34 H34A 0.8505 . ?
O34 H34B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Nb2 Nb1 Nb5 60.62(2) . . ?
Cu1 Nb1 Nb2 114.44(4) 2_556 . ?
Cu1 Nb1 Nb5 114.52(3) 2_556 . ?
O2 Nb1 Nb2 84.76(15) 2_556 . ?
O2 Nb1 Nb5 122.58(15) 2_556 . ?
O2 Nb1 Cu1 39.48(15) 2_556 2_556 ?
O2 Nb1 O10 77.0(2) 2_556 . ?
O3 Nb1 Nb2 122.96(16) 2_556 . ?
O3 Nb1 Nb5 85.07(15) 2_556 . ?
O3 Nb1 Cu1 39.54(15) 2_556 2_556 ?
O3 Nb1 O2 77.2(2) 2_556 2_556 ?
O3 Nb1 O10 77.2(2) 2_556 . ?
O4 Nb1 Nb2 84.75(17) . . ?
O4 Nb1 Nb5 33.81(18) . . ?
O4 Nb1 Cu1 128.85(17) . 2_556 ?
O4 Nb1 O2 155.0(2) . 2_556 ?
O4 Nb1 O3 89.7(2) . 2_556 ?
O4 Nb1 O5 93.8(2) . . ?
O4 Nb1 O10 79.4(2) . . ?
O5 Nb1 Nb2 33.52(17) . . ?
O5 Nb1 Nb5 84.31(17) . . ?
O5 Nb1 Cu1 128.98(19) . 2_556 ?
O5 Nb1 O2 89.8(2) . 2_556 ?
O5 Nb1 O3 155.2(2) . 2_556 ?
O5 Nb1 O10 79.4(2) . . ?
O10 Nb1 Nb2 45.99(12) . . ?
O10 Nb1 Nb5 45.75(13) . . ?
O10 Nb1 Cu1 82.44(14) . 2_556 ?
O15 Nb1 Nb2 135.94(18) . . ?
O15 Nb1 Nb5 136.45(18) . . ?
O15 Nb1 Cu1 94.59(19) . 2_556 ?
O15 Nb1 O2 100.6(2) . 2_556 ?
O15 Nb1 O3 100.7(2) . 2_556 ?
O15 Nb1 O4 102.7(3) . . ?
O15 Nb1 O5 102.4(2) . . ?
O15 Nb1 O10 177.0(2) . . ?
Nb1 Nb2 Nb3 62.89(2) . . ?
Nb1 Nb2 Nb5 59.74(2) . . ?
Nb1 Nb2 Nb6 90.87(3) . . ?
Nb3 Nb2 Nb5 90.98(3) . . ?
Nb3 Nb2 Nb6 60.04(2) . . ?
Nb5 Nb2 Nb6 59.51(2) . . ?
O5 Nb2 Nb1 31.85(15) . . ?
O5 Nb2 Nb3 81.72(17) . . ?
O5 Nb2 Nb5 82.27(16) . . ?
O5 Nb2 Nb6 122.65(16) . . ?
O5 Nb2 O10 76.8(2) . . ?
O1 Nb2 Nb1 123.07(17) . . ?
O1 Nb2 Nb3 78.94(19) . . ?
O1 Nb2 Nb5 81.89(17) . . ?
O1 Nb2 Nb6 32.24(17) . . ?
O1 Nb2 O5 154.7(2) . . ?
O1 Nb2 O8 87.5(3) . . ?
O1 Nb2 O10 78.1(2) . . ?
O7 Nb2 Nb1 79.28(17) . . ?
O7 Nb2 Nb3 123.12(17) . . ?
O7 Nb2 Nb5 32.15(17) . . ?
O7 Nb2 Nb6 81.20(18) . . ?
O7 Nb2 O5 87.4(2) . . ?
O7 Nb2 O1 89.6(3) . . ?
O7 Nb2 O8 154.1(2) . . ?
O7 Nb2 O10 77.3(2) . . ?
O8 Nb2 Nb1 80.83(17) . . ?
O8 Nb2 Nb3 31.27(16) . . ?
O8 Nb2 Nb5 122.11(16) . . ?
O8 Nb2 Nb6 82.69(16) . . ?
O8 Nb2 O5 84.3(2) . . ?
O8 Nb2 O10 76.9(2) . . ?
O10 Nb2 Nb1 45.02(13) . . ?
O10 Nb2 Nb3 45.79(13) . . ?
O10 Nb2 Nb5 45.24(13) . . ?
O10 Nb2 Nb6 45.88(13) . . ?
O14 Nb2 Nb1 134.5(2) . . ?
O14 Nb2 Nb3 134.4(2) . . ?
O14 Nb2 Nb5 134.6(2) . . ?
O14 Nb2 Nb6 134.6(2) . . ?
O14 Nb2 O5 102.7(3) . . ?
O14 Nb2 O1 102.5(3) . . ?
O14 Nb2 O7 102.5(3) . . ?
O14 Nb2 O8 103.3(3) . . ?
O14 Nb2 O10 179.5(3) . . ?
Nb2 Nb3 Nb6 60.39(2) . . ?
Cu1 Nb3 Nb2 114.00(4) 2_556 . ?
Cu1 Nb3 Nb6 114.11(3) 2_556 . ?
O2 Nb3 Nb2 84.21(16) 2_556 . ?
O2 Nb3 Nb6 121.76(15) 2_556 . ?
O2 Nb3 Cu1 39.51(15) 2_556 2_556 ?
O2 Nb3 O10 75.8(2) 2_556 . ?
O6 Nb3 Nb2 122.01(17) 2_556 . ?
O6 Nb3 Nb6 84.65(16) 2_556 . ?
O6 Nb3 Cu1 39.34(16) 2_556 2_556 ?
O6 Nb3 O2 76.9(2) 2_556 2_556 ?
O6 Nb3 O10 76.5(2) 2_556 . ?
O8 Nb3 Nb2 32.86(17) . . ?
O8 Nb3 Nb6 84.21(17) . . ?
O8 Nb3 Cu1 127.75(18) . 2_556 ?
O8 Nb3 O2 88.6(2) . 2_556 ?
O8 Nb3 O6 153.3(3) . 2_556 ?
O8 Nb3 O9 93.8(3) . . ?
O8 Nb3 O10 78.4(2) . . ?
O9 Nb3 Nb2 84.1(2) . . ?
O9 Nb3 Nb6 33.7(2) . . ?
O9 Nb3 Cu1 129.13(19) . 2_556 ?
O9 Nb3 O2 154.3(2) . 2_556 ?
O9 Nb3 O6 90.2(2) . 2_556 ?
O9 Nb3 O10 79.6(2) . . ?
O10 Nb3 Nb2 45.71(12) . . ?
O10 Nb3 Nb6 46.08(13) . . ?
O10 Nb3 Cu1 81.77(13) . 2_556 ?
O18 Nb3 Nb2 137.2(2) . . ?
O18 Nb3 Nb6 137.4(2) . . ?
O18 Nb3 Cu1 93.6(2) . 2_556 ?
O18 Nb3 O2 100.3(3) . 2_556 ?
O18 Nb3 O6 100.2(3) . 2_556 ?
O18 Nb3 O8 104.4(3) . . ?
O18 Nb3 O9 103.8(3) . . ?
O18 Nb3 O10 175.3(2) . . ?
Nb5 Nb4 Nb6 59.80(2) . . ?
Cu1 Nb4 Nb5 114.31(3) 2_556 . ?
Cu1 Nb4 Nb6 114.56(3) 2_556 . ?
O3 Nb4 Nb5 84.63(16) 2_556 . ?
O3 Nb4 Nb6 122.30(15) 2_556 . ?
O3 Nb4 Cu1 39.75(16) 2_556 2_556 ?
O3 Nb4 O10 76.3(2) 2_556 . ?
O6 Nb4 Nb5 121.51(16) 2_556 . ?
O6 Nb4 Nb6 84.55(16) 2_556 . ?
O6 Nb4 Cu1 39.64(16) 2_556 2_556 ?
O6 Nb4 O3 77.3(2) 2_556 2_556 ?
O6 Nb4 O10 76.2(2) 2_556 . ?
O10 Nb4 Nb5 45.44(13) . . ?
O10 Nb4 Nb6 46.17(13) . . ?
O10 Nb4 Cu1 82.03(12) . 2_556 ?
O12 Nb4 Nb5 33.33(16) . . ?
O12 Nb4 Nb6 83.22(17) . . ?
O12 Nb4 Cu1 129.19(19) . 2_556 ?
O12 Nb4 O3 89.9(2) . 2_556 ?
O12 Nb4 O6 153.8(2) . 2_556 ?
O12 Nb4 O10 78.6(2) . . ?
O13 Nb4 Nb5 83.9(2) . . ?
O13 Nb4 Nb6 33.09(18) . . ?
O13 Nb4 Cu1 128.2(2) . 2_556 ?
O13 Nb4 O3 154.0(2) . 2_556 ?
O13 Nb4 O6 88.9(3) . 2_556 ?
O13 Nb4 O10 79.1(2) . . ?
O13 Nb4 O12 93.3(3) . . ?
O17 Nb4 Nb5 138.3(2) . . ?
O17 Nb4 Nb6 136.5(2) . . ?
O17 Nb4 Cu1 93.3(2) . 2_556 ?
O17 Nb4 O3 100.6(3) . 2_556 ?
O17 Nb4 O6 99.8(3) . 2_556 ?
O17 Nb4 O10 175.3(2) . . ?
O17 Nb4 O12 105.0(3) . . ?
O17 Nb4 O13 103.5(3) . . ?
Nb1 Nb5 Nb2 59.64(2) . . ?
Nb1 Nb5 Nb4 62.56(2) . . ?
Nb1 Nb5 Nb6 91.33(3) . . ?
Nb4 Nb5 Nb2 91.05(3) . . ?
Nb6 Nb5 Nb2 60.39(2) . . ?
Nb6 Nb5 Nb4 60.17(2) . . ?
O4 Nb5 Nb1 31.88(16) . . ?
O4 Nb5 Nb2 82.42(15) . . ?
O4 Nb5 Nb4 81.02(17) . . ?
O4 Nb5 Nb6 123.09(16) . . ?
O4 Nb5 O10 76.7(2) . . ?
O7 Nb5 Nb1 79.20(16) . . ?
O7 Nb5 Nb2 32.16(17) . . ?
O7 Nb5 Nb4 123.20(18) . . ?
O7 Nb5 Nb6 82.00(19) . . ?
O7 Nb5 O4 87.7(2) . . ?
O7 Nb5 O10 77.5(2) . . ?
O7 Nb5 O12 154.6(2) . . ?
O10 Nb5 Nb1 44.96(13) . . ?
O10 Nb5 Nb2 45.42(12) . . ?
O10 Nb5 Nb4 45.67(12) . . ?
O10 Nb5 Nb6 46.39(13) . . ?
O11 Nb5 Nb1 123.64(18) . . ?
O11 Nb5 Nb2 82.49(17) . . ?
O11 Nb5 Nb4 79.71(19) . . ?
O11 Nb5 Nb6 32.32(18) . . ?
O11 Nb5 O4 155.2(2) . . ?
O11 Nb5 O7 89.9(3) . . ?
O11 Nb5 O10 78.7(2) . . ?
O11 Nb5 O12 87.4(3) . . ?
O12 Nb5 Nb1 81.34(16) . . ?
O12 Nb5 Nb2 122.59(17) . . ?
O12 Nb5 Nb4 31.63(17) . . ?
O12 Nb5 Nb6 82.30(19) . . ?
O12 Nb5 O4 84.3(2) . . ?
O12 Nb5 O10 77.2(2) . . ?
O16 Nb5 Nb1 133.2(2) . . ?
O16 Nb5 Nb2 134.3(2) . . ?
O16 Nb5 Nb4 134.7(2) . . ?
O16 Nb5 Nb6 135.4(2) . . ?
O16 Nb5 O4 101.5(3) . . ?
O16 Nb5 O7 102.1(3) . . ?
O16 Nb5 O10 178.2(3) . . ?
O16 Nb5 O11 103.1(3) . . ?
O16 Nb5 O12 103.1(3) . . ?
Nb3 Nb6 Nb2 59.57(2) . . ?
Nb4 Nb6 Nb2 90.80(3) . . ?
Nb4 Nb6 Nb3 62.45(2) . . ?
Nb5 Nb6 Nb2 60.10(2) . . ?
Nb5 Nb6 Nb3 91.05(3) . . ?
Nb5 Nb6 Nb4 60.03(2) . . ?
O1 Nb6 Nb2 32.18(17) . . ?
O1 Nb6 Nb3 78.49(18) . . ?
O1 Nb6 Nb4 122.93(18) . . ?
O1 Nb6 Nb5 82.38(19) . . ?
O1 Nb6 O9 86.3(3) . . ?
O1 Nb6 O10 77.4(2) . . ?
O1 Nb6 O13 153.8(3) . . ?
O9 Nb6 Nb2 81.88(18) . . ?
O9 Nb6 Nb3 31.62(17) . . ?
O9 Nb6 Nb4 81.18(18) . . ?
O9 Nb6 Nb5 122.59(17) . . ?
O9 Nb6 O10 77.0(2) . . ?
O10 Nb6 Nb2 45.24(12) . . ?
O10 Nb6 Nb3 45.52(13) . . ?
O10 Nb6 Nb4 45.57(12) . . ?
O10 Nb6 Nb5 45.55(13) . . ?
O11 Nb6 Nb2 82.21(18) . . ?
O11 Nb6 Nb3 123.34(18) . . ?
O11 Nb6 Nb4 79.58(17) . . ?
O11 Nb6 Nb5 32.30(18) . . ?
O11 Nb6 O1 90.6(3) . . ?
O11 Nb6 O9 154.8(3) . . ?
O11 Nb6 O10 77.8(2) . . ?
O11 Nb6 O13 88.5(3) . . ?
O13 Nb6 Nb2 122.09(18) . . ?
O13 Nb6 Nb3 80.23(18) . . ?
O13 Nb6 Nb4 31.50(18) . . ?
O13 Nb6 Nb5 83.0(2) . . ?
O13 Nb6 O9 83.5(3) . . ?
O13 Nb6 O10 76.9(2) . . ?
O19 Nb6 Nb2 135.4(2) . . ?
O19 Nb6 Nb3 132.4(2) . . ?
O19 Nb6 Nb4 133.8(2) . . ?
O19 Nb6 Nb5 136.6(2) . . ?
O19 Nb6 O1 103.2(3) . . ?
O19 Nb6 O9 100.8(3) . . ?
O19 Nb6 O10 177.8(3) . . ?
O19 Nb6 O11 104.3(3) . . ?
O19 Nb6 O13 102.3(3) . . ?
Nb1 Cu1 Nb3 68.50(3) 2_556 2_556 ?
Nb4 Cu1 Nb1 68.38(3) 2_556 2_556 ?
Nb4 Cu1 Nb3 68.62(3) 2_556 2_556 ?
O2 Cu1 Nb1 42.05(17) . 2_556 ?
O2 Cu1 Nb3 42.35(17) . 2_556 ?
O2 Cu1 Nb4 90.01(16) . 2_556 ?
O2 Cu1 O3 82.2(2) . . ?
O2 Cu1 O6 81.7(2) . . ?
O2 Cu1 N2 175.0(3) . . ?
O2 Cu1 N3 96.8(3) . . ?
O3 Cu1 Nb1 42.10(16) . 2_556 ?
O3 Cu1 Nb3 90.19(16) . 2_556 ?
O3 Cu1 Nb4 42.29(17) . 2_556 ?
O3 Cu1 N2 97.9(3) . . ?
O3 Cu1 N3 174.2(3) . . ?
O6 Cu1 Nb1 89.32(18) . 2_556 ?
O6 Cu1 Nb3 41.55(16) . 2_556 ?
O6 Cu1 Nb4 42.29(17) . 2_556 ?
O6 Cu1 O3 82.3(2) . . ?
O6 Cu1 N2 93.3(3) . . ?
O6 Cu1 N3 91.9(3) . . ?
O15 Cu1 Nb1 88.57(17) . 2_556 ?
O15 Cu1 Nb3 136.90(17) . 2_556 ?
O15 Cu1 Nb4 136.93(18) . 2_556 ?
O15 Cu1 O2 96.4(2) . . ?
O15 Cu1 O3 96.4(2) . . ?
O15 Cu1 O6 177.8(3) . . ?
O15 Cu1 N2 88.6(3) . . ?
O15 Cu1 N3 89.4(3) . . ?
N2 Cu1 Nb1 139.2(2) . 2_556 ?
N2 Cu1 Nb3 132.7(2) . 2_556 ?
N2 Cu1 Nb4 86.8(2) . 2_556 ?
N3 Cu1 Nb1 138.1(2) . 2_556 ?
N3 Cu1 Nb3 85.3(2) . 2_556 ?
N3 Cu1 Nb4 132.2(2) . 2_556 ?
N3 Cu1 N2 82.5(3) . . ?
Nb1 O2 Nb3 112.0(2) 2_556 2_556 ?
Cu1 O2 Nb1 98.5(2) . 2_556 ?
Cu1 O2 Nb3 98.1(2) . 2_556 ?
Nb1 O3 Nb4 111.8(2) 2_556 2_556 ?
Cu1 O3 Nb1 98.4(2) . 2_556 ?
Cu1 O3 Nb4 98.0(3) . 2_556 ?
Nb1 O4 Nb5 114.3(3) . . ?
Nb1 O5 Nb2 114.6(3) . . ?
Nb3 O6 Nb4 113.1(3) 2_556 2_556 ?
Cu1 O6 Nb3 99.1(2) . 2_556 ?
Cu1 O6 Nb4 98.1(3) . 2_556 ?
Nb2 O1 Nb6 115.6(3) . . ?
Nb2 O7 Nb5 115.7(3) . . ?
Nb3 O8 Nb2 115.9(3) . . ?
Nb3 O9 Nb6 114.7(3) . . ?
Nb1 O10 Nb2 88.99(18) . . ?
Nb1 O10 Nb3 94.17(18) . . ?
Nb1 O10 Nb4 93.79(18) . . ?
Nb1 O10 Nb5 89.29(19) . . ?
Nb1 O10 Nb6 176.6(3) . . ?
Nb2 O10 Nb3 88.49(17) . . ?
Nb2 O10 Nb4 176.7(2) . . ?
Nb2 O10 Nb6 88.88(17) . . ?
Nb3 O10 Nb6 88.41(19) . . ?
Nb4 O10 Nb3 93.09(19) . . ?
Nb4 O10 Nb6 88.26(18) . . ?
Nb5 O10 Nb2 89.34(18) . . ?
Nb5 O10 Nb3 175.9(3) . . ?
Nb5 O10 Nb4 88.90(17) . . ?
Nb5 O10 Nb6 88.06(17) . . ?
Nb5 O11 Nb6 115.4(3) . . ?
Nb4 O12 Nb5 115.0(3) . . ?
Nb4 O13 Nb6 115.4(3) . . ?
Nb1 O15 Cu1 176.8(4) . . ?
Cu1 N2 H2A 110.0 . . ?
Cu1 N2 H2B 110.0 . . ?
H2A N2 H2B 108.4 . . ?
C2 N2 Cu1 108.3(6) . . ?
C2 N2 H2A 110.0 . . ?
C2 N2 H2B 110.0 . . ?
Cu1 N3 H3A 110.1 . . ?
Cu1 N3 H3B 110.1 . . ?
H3A N3 H3B 108.4 . . ?
C3 N3 Cu1 108.2(7) . . ?
C3 N3 H3A 110.1 . . ?
C3 N3 H3B 110.1 . . ?
N2 C2 H2C 109.2 . . ?
N2 C2 H2D 109.2 . . ?
H2C C2 H2D 107.9 . . ?
C3 C2 N2 112.0(11) . . ?
C3 C2 H2C 109.2 . . ?
C3 C2 H2D 109.2 . . ?
N3 C3 H3C 109.0 . . ?
N3 C3 H3D 109.0 . . ?
C2 C3 N3 112.9(12) . . ?
C2 C3 H3C 109.0 . . ?
C2 C3 H3D 109.0 . . ?
H3C C3 H3D 107.8 . . ?
N4 Cu2 N4 180.0 2_666 . ?
N4 Cu2 N5 95.0(3) 2_666 . ?
N4 Cu2 N5 95.0(3) . 2_666 ?
N4 Cu2 N5 85.0(3) . . ?
N4 Cu2 N5 85.0(3) 2_666 2_666 ?
N5 Cu2 N5 180.0 2_666 . ?
Cu2 N4 H4A 110.2 . . ?
Cu2 N4 H4B 110.2 . . ?
H4A N4 H4B 108.5 . . ?
C4 N4 Cu2 107.7(7) . . ?
C4 N4 H4A 110.2 . . ?
C4 N4 H4B 110.2 . . ?
Cu2 N5 H5C 110.2 . . ?
Cu2 N5 H5D 110.2 . . ?
H5C N5 H5D 108.5 . . ?
C6 N5 Cu2 107.4(7) . . ?
C6 N5 H5C 110.2 . . ?
C6 N5 H5D 110.2 . . ?
N4 C4 H4C 109.8 . . ?
N4 C4 H4D 109.8 . . ?
H4C C4 H4D 108.3 . . ?
C6 C4 N4 109.2(10) . . ?
C6 C4 H4C 109.8 . . ?
C6 C4 H4D 109.8 . . ?
N1 Cu3 N1 180.0 2_667 . ?
N1 Cu3 N6 96.8(4) . 2_667 ?
N1 Cu3 N6 83.2(4) 2_667 2_667 ?
N1 Cu3 N6 83.2(4) . . ?
N1 Cu3 N6 96.8(4) 2_667 . ?
N1 Cu3 O21 89.2(4) 2_667 2_667 ?
N1 Cu3 O21 89.2(4) . . ?
N1 Cu3 O21 90.8(4) 2_667 . ?
N1 Cu3 O21 90.8(4) . 2_667 ?
N6 Cu3 N6 180.0(5) 2_667 . ?
N6 Cu3 O21 88.1(4) . 2_667 ?
N6 Cu3 O21 88.1(4) 2_667 . ?
N6 Cu3 O21 91.9(4) 2_667 2_667 ?
N6 Cu3 O21 91.9(4) . . ?
O21 Cu3 O21 180.0(5) 2_667 . ?
Cu3 N1 H1A 109.6 . . ?
Cu3 N1 H1B 109.6 . . ?
H1A N1 H1B 108.1 . . ?
C5 N1 Cu3 110.4(8) . . ?
C5 N1 H1A 109.6 . . ?
C5 N1 H1B 109.6 . . ?
Cu3 N6 H6A 109.9 . . ?
Cu3 N6 H6B 109.9 . . ?
H6A N6 H6B 108.3 . . ?
C1 N6 Cu3 109.0(8) . . ?
C1 N6 H6A 109.9 . . ?
C1 N6 H6B 109.9 . . ?
N6 C1 H1C 109.8 . . ?
N6 C1 H1D 109.8 . . ?
N6 C1 C5 109.2(10) . . ?
H1C C1 H1D 108.3 . . ?
C5 C1 H1C 109.8 . . ?
C5 C1 H1D 109.8 . . ?
N1 C5 C1 105.2(10) . . ?
N1 C5 H5A 110.7 . . ?
N1 C5 H5B 110.7 . . ?
C1 C5 H5A 110.7 . . ?
C1 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
O20 K2 O22 89.6(3) . . ?
O20 K2 O23 92.9(3) . . ?
O20 K2 O24 173.9(3) . . ?
O20 K2 K1 98.5(2) . . ?
O20 K2 O30 97.9(3) . . ?
O20 K2 O35 93.3(4) . . ?
O22 K2 O23 174.2(3) . . ?
O22 K2 O24 94.2(3) . . ?
O22 K2 K1 138.0(2) . . ?
O22 K2 O30 93.0(3) . . ?
O22 K2 O35 77.4(4) . . ?
O23 K2 O24 82.8(3) . . ?
O23 K2 K1 46.7(2) . . ?
O23 K2 O30 91.8(3) . . ?
O23 K2 O35 97.3(4) . . ?
O24 K2 K1 81.8(3) . . ?
O24 K2 O35 82.9(5) . . ?
O30 K2 O24 86.7(3) . . ?
O30 K2 K1 45.1(2) . . ?
O30 K2 O35 165.2(4) . . ?
O35 K2 K1 142.3(4) . . ?
K2 O23 K1 88.5(3) . . ?
N5 C6 H6C 110.0 . . ?
N5 C6 H6D 110.0 . . ?
C4 C6 N5 108.5(10) . . ?
C4 C6 H6C 110.0 . . ?
C4 C6 H6D 110.0 . . ?
H6C C6 H6D 108.4 . . ?
H29A O29 H29B 104.6 . . ?
O23 K1 K2 44.8(2) . . ?
O25 K1 K2 139.0(3) . . ?
O25 K1 O23 172.7(3) . . ?
O28 K1 K2 85.6(3) . . ?
O28 K1 O23 85.2(4) . . ?
O28 K1 O25 100.9(4) . . ?
O28 K1 O30 89.6(3) . . ?
O28 K1 O32 95.6(4) . . ?
O30 K1 K2 45.0(2) . . ?
O30 K1 O23 89.8(3) . . ?
O30 K1 O25 94.3(3) . . ?
O30 K1 O32 173.8(4) . . ?
O31 K1 K2 88.1(3) . . ?
O31 K1 O23 86.3(3) . . ?
O31 K1 O25 87.6(3) . . ?
O31 K1 O28 171.5(4) . . ?
O31 K1 O30 90.0(4) . . ?
O31 K1 O32 85.3(4) . . ?
O32 K1 K2 138.6(3) . . ?
O32 K1 O23 93.9(4) . . ?
O32 K1 O25 81.5(4) . . ?
K2 O30 K1 89.9(3) . . ?
H33A O33 H33B 104.5 . . ?
O36 K3 O36 180.0 . 2_655 ?
O36 K3 O37 65.3(13) . 2_655 ?
O36 K3 O37 114.7(13) 2_655 2_655 ?
O36 K3 O37 65.3(13) 2_655 . ?
O36 K3 O37 114.7(13) . . ?
O36 K3 O38 100.1(10) . 2_655 ?
O36 K3 O38 100.1(10) 2_655 . ?
O36 K3 O38 79.9(10) . . ?
O36 K3 O38 79.9(10) 2_655 2_655 ?
O37 K3 O37 180.0 . 2_655 ?
O37 K3 O38 109.0(11) 2_655 2_655 ?
O37 K3 O38 71.0(11) 2_655 . ?
O37 K3 O38 71.0(11) . 2_655 ?
O37 K3 O38 109.0(11) . . ?
O38 K3 O38 180.0 2_655 . ?
Cu3 O21 H21A 116.0 . . ?
Cu3 O21 H21B 137.9 . . ?
H21A O21 H21B 104.5 . . ?
H26A O26 H26B 104.4 . . ?
H27A O27 H27B 104.6 . . ?
H34A O34 H34B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N2 C2 C3 33.5(15) . . . . ?
Cu1 N3 C3 C2 34.7(16) . . . . ?
N2 C2 C3 N3 -46.2(19) . . . . ?
Cu2 N4 C4 C6 40.8(12) . . . . ?
Cu2 N5 C6 C4 38.1(12) . . . . ?
N4 C4 C6 N5 -52.6(14) . . . . ?
Cu3 N1 C5 C1 41.8(12) . . . . ?
Cu3 N6 C1 C5 38.0(13) . . . . ?
N6 C1 C5 N1 -52.3(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.455 0.000 409.5 143.2 '14 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id ZYK1
_olex2_submission_special_instructions 'No special instructions were received'
