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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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_te15nb21
_database_code_depnum_ccdc_archive 'CCDC 2097318'
loop_
_audit_author_name
_audit_author_address
'Dongdi Zhang'
;Henan University
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_date             2021-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Cu3 Nb21 O96 Te15, 6(C4 H18 Cu N4 O), 1.5(C8 H32 Cu2 N8)'
_chemical_formula_sum            'C36 H106.20 Cu12 N36 Nb21 O111 Te15'
_chemical_formula_weight         7447.35
_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'
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'
Te Te -0.5308 1.6751 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   24.0801(4)
_cell_length_b                   24.0801(4)
_cell_length_c                   25.4757(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12793.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9392
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.670
_shelx_estimated_absorpt_T_min   0.430
_exptl_absorpt_coefficient_mu    3.622
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1007 before and 0.0641 after correction.
The Ratio of minimum to maximum transmission is 0.7955.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   blue
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6902
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            110906
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.328
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8973
_reflns_number_total             10804
_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 (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.979
_refine_diff_density_min         -2.836
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         10804
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.042
_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)+(0.0453P)²+116.6221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1100
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C3AA-C8
 1.65 with sigma of 0.02
 N0AA-C3AA
 1.54 with sigma of 0.02
 N0AA-Cu0A
 1.84 with sigma of 0.02
 C4AA-N1AA
 1.45 with sigma of 0.02
 C4AA-C11
 1.64 with sigma of 0.02
 O11_$1-Te2_$2
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cu0A \\sim N2AA \\sim N1AA \\sim C8 \\sim C11 \\sim N0AA \\sim N5 \\sim C3AA
\\sim C4AA: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C2A)
\\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(N2A)
\\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(N1AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H1AA(0.5) H1AB(0.5) H1BC(0.5) H1BD(0.5) N2(0.5) H2A(0.5) H2B(0.5)
 N2A(0.5) H2AA(0.5) H2AB(0.5) H3AA(0.35) H3AB(0.35) H3BC(0.65) H3BD(0.65)
 N4(0.7) H4A(0.7) H4B(0.7) N4A(0.3) H4AA(0.3) H4AB(0.3) C1(0.5) H1A(0.5)
 H1B(0.5) C1A(0.5) H1AC(0.5) H1AD(0.5) C2(0.5) H2C(0.5) H2D(0.5) C2A(0.5)
 H2AC(0.5) H2AD(0.5) C0AA(0.7) H0AA(0.7) H0AB(0.7) C3A(0.3) H3AC(0.3) H3AD(0.3)
 C4(0.35) H4C(0.35) H4D(0.35) C4A(0.65) H4AC(0.65) H4AD(0.65) H2AE(0.5)
 H2AF(0.5) N1AA(0.5) H1AE(0.5) H1AF(0.5) H8A(0.5) H8B(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) N0AA(0.5) H0AC(0.5) H0AD(0.5) N5(0.5) H5A(0.5) H5B(0.5) C3AA(0.5)
 H3AE(0.5) H3AF(0.5) C4AA(0.5) H4AE(0.5) H4AF(0.5)
5.a Rotating group:
 O19(H19A,H19B)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1AA,H1AB), N1(H1BC,H1BD), N2(H2A,H2B), N2A(H2AA,H2AB), N3(H3AA,H3AB),
 N3(H3BC,H3BD), N4(H4A,H4B), N4A(H4AA,H4AB), C1(H1A,H1B), C1A(H1AC,H1AD),
 C2(H2C,H2D), C2A(H2AC,H2AD), C0AA(H0AA,H0AB), C3A(H3AC,H3AD), C4(H4C,H4D),
 C4A(H4AC,H4AD), N2AA(H2AE,H2AF), N1AA(H1AE,H1AF), C8(H8A,H8B), C11(H11A,H11B),
 N0AA(H0AC,H0AD), N5(H5A,H5B), C3AA(H3AE,H3AF), C4AA(H4AE,H4AF)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Te1 Te 0.37786(2) 0.49473(2) 0.250000 0.01597(9) Uani 1 2 d S T P . .
Te2 Te 0.48420(2) 0.65410(2) 0.34247(2) 0.02150(8) Uani 1 1 d D . . . .
Te3 Te 0.23431(2) 0.42141(2) 0.36418(2) 0.02103(8) Uani 1 1 d . . . . .
Nb1 Nb 0.31738(2) 0.33798(2) 0.31679(2) 0.01993(10) Uani 1 1 d . . . . .
Nb2 Nb 0.39901(2) 0.49701(2) 0.39153(2) 0.02063(10) Uani 1 1 d . . . . .
Nb3 Nb 0.53728(2) 0.54179(2) 0.32273(2) 0.02240(11) Uani 1 1 d . . . . .
Nb4 Nb 0.45863(3) 0.38684(3) 0.250000 0.02392(15) Uani 1 2 d S T P . .
Cu3 Cu 0.21864(4) 0.39690(5) 0.250000 0.02092(18) Uani 1 2 d S T P . .
O1 O 0.25624(18) 0.37623(18) 0.30857(14) 0.0224(7) Uani 1 1 d . . . . .
O2 O 0.43575(17) 0.53228(17) 0.30531(13) 0.0190(7) Uani 1 1 d . . . . .
O3 O 0.2776(3) 0.2948(3) 0.250000 0.0235(11) Uani 1 2 d S T P . .
O4 O 0.50133(19) 0.45414(18) 0.30283(16) 0.0257(8) Uani 1 1 d . . . . .
O5 O 0.31662(18) 0.49489(19) 0.35913(15) 0.0239(8) Uani 1 1 d . . . . .
O6 O 0.5167(2) 0.71950(18) 0.39494(15) 0.0282(9) Uani 1 1 d . . . . .
O7 O 0.35981(19) 0.41041(18) 0.36610(14) 0.0238(8) Uani 1 1 d . . . . .
O8 O 0.48464(19) 0.51281(18) 0.39098(15) 0.0252(8) Uani 1 1 d . . . . .
O9 O 0.4307(2) 0.59444(18) 0.39442(14) 0.0246(8) Uani 1 1 d . . . . .
O10 O 0.39284(19) 0.33202(18) 0.30464(16) 0.0258(8) Uani 1 1 d . . . . .
O11 O 0.19207(19) 0.43185(19) 0.30600(14) 0.0248(8) Uani 1 1 d D . . . .
O12 O 0.3754(3) 0.4157(2) 0.250000 0.0195(10) Uani 1 2 d S T P . .
O13 O 0.54956(18) 0.63360(18) 0.34433(15) 0.0244(8) Uani 1 1 d . . . . .
O14 O 0.5564(3) 0.5696(3) 0.250000 0.0246(11) Uani 1 2 d S T P . .
O15 O 0.5048(3) 0.3482(3) 0.250000 0.0399(16) Uani 1 2 d S T P . .
O16 O 0.2749(2) 0.27553(19) 0.36336(16) 0.0291(9) Uani 1 1 d . . . . .
O17 O 0.3773(2) 0.4819(2) 0.45846(16) 0.0308(9) Uani 1 1 d . . . . .
O18 O 0.6130(2) 0.5599(2) 0.34738(19) 0.0365(10) Uani 1 1 d . . . . .
Cu1 Cu 0.41820(5) 0.34314(4) 0.48336(4) 0.0515(3) Uani 1 1 d . . . . .
O19 O 0.4480(3) 0.4389(2) 0.52008(18) 0.0431(12) Uani 1 1 d . . . . .
H19A H 0.470761 0.443844 0.548296 0.065 Uiso 1 1 d GR . . . .
H19B H 0.414075 0.439428 0.531706 0.065 Uiso 1 1 d GR . . . .
N1 N 0.4576(3) 0.3761(3) 0.4115(2) 0.0441(15) Uani 1 1 d . . . . .
H1AA H 0.429101 0.353382 0.385651 0.053 Uiso 0.5 1 calc R . . A 1
H1AB H 0.469613 0.418257 0.407899 0.053 Uiso 0.5 1 calc R . . A 1
H1BC H 0.429348 0.349854 0.386798 0.053 Uiso 0.5 1 calc R . . B 2
H1BD H 0.462130 0.415674 0.407002 0.053 Uiso 0.5 1 calc R . . B 2
N2 N 0.5133(8) 0.3526(8) 0.4926(7) 0.046(4) Uani 0.5 1 d . U . C 1
H2A H 0.528946 0.368303 0.525107 0.055 Uiso 0.5 1 calc R . . C 1
H2B H 0.509801 0.313283 0.489705 0.055 Uiso 0.5 1 calc R . . C 1
N2A N 0.4911(6) 0.3390(7) 0.5017(5) 0.030(3) Uani 0.5 1 d . U . C 2
H2AA H 0.505885 0.357001 0.533752 0.036 Uiso 0.5 1 calc R . . C 2
H2AB H 0.482236 0.297568 0.502556 0.036 Uiso 0.5 1 calc R . . C 2
N3 N 0.3312(3) 0.3333(3) 0.4678(2) 0.0443(15) Uani 1 1 d . . . . .
H3AA H 0.328506 0.367992 0.478159 0.053 Uiso 0.35 1 calc R . . D 1
H3AB H 0.320399 0.324906 0.433268 0.053 Uiso 0.35 1 calc R . . D 1
H3BC H 0.335464 0.372901 0.465176 0.053 Uiso 0.65 1 calc R . . E 2
H3BD H 0.317281 0.313463 0.436159 0.053 Uiso 0.65 1 calc R . . E 2
N4 N 0.3716(5) 0.3018(4) 0.5551(3) 0.0407(19) Uani 0.7 1 d . U . C 1
H4A H 0.359255 0.259381 0.555383 0.049 Uiso 0.7 1 calc R . . C 1
H4B H 0.399368 0.321052 0.582188 0.049 Uiso 0.7 1 calc R . . C 1
N4A N 0.3920(10) 0.2879(10) 0.5379(8) 0.040(4) Uani 0.3 1 d . U . C 2
H4AA H 0.385435 0.248751 0.528224 0.048 Uiso 0.3 1 calc R . . C 2
H4AB H 0.420376 0.303318 0.565030 0.048 Uiso 0.3 1 calc R . . C 2
C1 C 0.5101(9) 0.3679(10) 0.4092(8) 0.043(4) Uani 0.5 1 d . U . C 1
H1A H 0.531709 0.385184 0.375152 0.052 Uiso 0.5 1 calc R . . C 1
H1B H 0.494312 0.321235 0.408959 0.052 Uiso 0.5 1 calc R . . C 1
C1A C 0.5273(11) 0.3815(12) 0.4001(9) 0.055(6) Uani 0.5 1 d . U . C 2
H1AC H 0.524098 0.345897 0.378457 0.066 Uiso 0.5 1 calc R . . C 2
H1AD H 0.559499 0.423455 0.385336 0.066 Uiso 0.5 1 calc R . . C 2
C2 C 0.5592(9) 0.3971(9) 0.4512(7) 0.046(4) Uani 0.5 1 d . U . C 1
H2C H 0.573249 0.442834 0.457620 0.055 Uiso 0.5 1 calc R . . C 1
H2D H 0.596665 0.391336 0.445558 0.055 Uiso 0.5 1 calc R . . C 1
C2A C 0.5374(9) 0.3742(10) 0.4618(7) 0.048(4) Uani 0.5 1 d . U . C 2
H2AC H 0.567843 0.357797 0.462948 0.058 Uiso 0.5 1 calc R . . C 2
H2AD H 0.561481 0.418659 0.475207 0.058 Uiso 0.5 1 calc R . . C 2
C0AA C 0.3136(5) 0.3095(6) 0.5623(4) 0.046(2) Uani 0.7 1 d . U . C 1
H0AA H 0.323411 0.354484 0.566008 0.056 Uiso 0.7 1 calc R . . C 1
H0AB H 0.283126 0.281477 0.589526 0.056 Uiso 0.7 1 calc R . . C 1
C3A C 0.3277(14) 0.2856(14) 0.5520(11) 0.047(6) Uani 0.3 1 d . U . C 2
H3AC H 0.338402 0.318441 0.579521 0.056 Uiso 0.3 1 calc R . . C 2
H3AD H 0.300470 0.243532 0.569106 0.056 Uiso 0.3 1 calc R . . C 2
C4 C 0.2950(12) 0.2797(12) 0.4997(10) 0.047(6) Uani 0.35 1 d . U . C 1
H4C H 0.307089 0.246478 0.493854 0.056 Uiso 0.35 1 calc R . . C 1
H4D H 0.248561 0.260899 0.492706 0.056 Uiso 0.35 1 calc R . . C 1
C4A C 0.2807(5) 0.2949(6) 0.5094(4) 0.036(2) Uani 0.65 1 d . U . C 2
H4AC H 0.246339 0.253312 0.495598 0.044 Uiso 0.65 1 calc R . . C 2
H4AD H 0.261569 0.319356 0.524493 0.044 Uiso 0.65 1 calc R . . C 2
Cu0A Cu 0.37841(12) 0.15730(8) 0.250000 0.0865(6) Uani 1 2 d DS TU P . .
N2AA N 0.4394(6) 0.1238(5) 0.250000 0.068(2) Uani 1 2 d S TU P F .
H2AE H 0.422871 0.086881 0.268974 0.082 Uiso 0.5 1 calc R . . . .
H2AF H 0.446203 0.115221 0.216579 0.082 Uiso 0.5 1 calc R . . . .
N1AA N 0.4388(6) 0.2278(5) 0.3127(4) 0.042(3) Uani 0.5 1 d D U . F -1
H1AE H 0.457162 0.268862 0.300655 0.051 Uiso 0.5 1 calc R . . F -1
H1AF H 0.414958 0.223835 0.341660 0.051 Uiso 0.5 1 calc R . . F -1
C8 C 0.2574(11) 0.1499(8) 0.250000 0.117(5) Uani 1 2 d DS TU P . .
H8A H 0.250304 0.176709 0.224363 0.141 Uiso 0.5 1 calc R . . F .
H8B H 0.224030 0.135943 0.277563 0.141 Uiso 0.5 1 calc R . . . .
C11 C 0.5056(11) 0.1774(9) 0.2756(7) 0.071(4) Uani 0.5 1 d D U . F -1
H11A H 0.531041 0.210797 0.249238 0.085 Uiso 0.5 1 calc R . . F -1
H11B H 0.530987 0.157706 0.287376 0.085 Uiso 0.5 1 calc R . . F -1
N0AA N 0.3167(9) 0.0937(7) 0.2016(8) 0.093(4) Uani 0.5 1 d D U . F -1
H0AC H 0.325329 0.108110 0.167873 0.111 Uiso 0.5 1 calc R . . F -1
H0AD H 0.317022 0.056143 0.203845 0.111 Uiso 0.5 1 calc R . . F -1
N5 N 0.3148(10) 0.1832(8) 0.2711(8) 0.094(4) Uani 0.5 1 d . U . F -1
H5A H 0.310461 0.179944 0.306622 0.113 Uiso 0.5 1 calc R . . F -1
H5B H 0.330949 0.225169 0.262571 0.113 Uiso 0.5 1 calc R . . F -1
C3AA C 0.2529(11) 0.0852(9) 0.2195(11) 0.106(5) Uani 0.5 1 d D U . F -1
H3AE H 0.232689 0.048222 0.243815 0.127 Uiso 0.5 1 calc R . . F -1
H3AF H 0.224470 0.074698 0.188592 0.127 Uiso 0.5 1 calc R . . F -1
C4AA C 0.4897(9) 0.2089(9) 0.3247(7) 0.069(4) Uani 0.5 1 d D U . F -1
H4AE H 0.474485 0.178096 0.354196 0.083 Uiso 0.5 1 calc R . . F -1
H4AF H 0.529606 0.247604 0.336007 0.083 Uiso 0.5 1 calc R . . F -1


_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
Te1 O2 1.867(3) . ?
Te1 O2 1.867(3) 10_556 ?
Te1 O12 1.875(5) . ?
Te2 O6 1.910(4) . ?
Te2 O9 1.903(4) . ?
Te2 O11 2.513(4) 2_665 ?
Te2 O13 1.871(4) . ?
Te3 O1 2.011(4) . ?
Te3 O5 1.889(4) . ?
Te3 O6 2.131(4) 3_565 ?
Te3 O11 1.884(4) . ?
Nb1 O1 2.101(4) . ?
Nb1 O3 1.974(3) . ?
Nb1 O7 1.970(4) . ?
Nb1 O10 1.918(4) . ?
Nb1 O12 2.395(4) . ?
Nb1 O16 1.782(4) . ?
Nb2 O2 2.362(4) . ?
Nb2 O5 2.126(4) . ?
Nb2 O7 1.921(4) . ?
Nb2 O8 1.901(4) . ?
Nb2 O9 2.074(4) . ?
Nb2 O17 1.767(4) . ?
Nb3 O2 2.380(4) . ?
Nb3 O4 1.906(4) . ?
Nb3 O8 2.057(4) . ?
Nb3 O13 2.151(4) . ?
Nb3 O14 1.9458(18) . ?
Nb3 O18 1.765(4) . ?
Nb4 O4 1.957(4) 10_556 ?
Nb4 O4 1.957(4) . ?
Nb4 O10 2.025(4) 10_556 ?
Nb4 O10 2.024(4) . ?
Nb4 O12 2.426(5) . ?
Nb4 O15 1.772(6) . ?
Cu3 Cu3 0.000(2) 10_556 ?
Cu3 O1 1.935(4) . ?
Cu3 O1 1.935(4) 10_556 ?
Cu3 O11 1.921(4) 10_556 ?
Cu3 O11 1.921(4) . ?
Cu1 O19 2.248(5) . ?
Cu1 N1 2.032(7) . ?
Cu1 N2 2.197(16) . ?
Cu1 N2A 1.867(13) . ?
Cu1 N3 2.026(7) . ?
Cu1 N4 2.115(8) . ?
Cu1 N4A 1.81(2) . ?
O19 H19A 0.8751 . ?
O19 H19B 0.8753 . ?
N1 H1AA 0.9100 . ?
N1 H1AB 0.9100 . ?
N1 H1BC 0.9100 . ?
N1 H1BD 0.9100 . ?
N1 C1 1.38(2) . ?
N1 C1A 1.64(2) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C2 1.52(2) . ?
N2A H2AA 0.9100 . ?
N2A H2AB 0.9100 . ?
N2A C2A 1.43(2) . ?
N3 H3AA 0.9100 . ?
N3 H3AB 0.9100 . ?
N3 H3BC 0.9100 . ?
N3 H3BD 0.9100 . ?
N3 C4 1.40(2) . ?
N3 C4A 1.527(12) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C0AA 1.510(15) . ?
N4A H4AA 0.9100 . ?
N4A H4AB 0.9100 . ?
N4A C3A 1.56(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.49(3) . ?
C1A H1AC 0.9900 . ?
C1A H1AD 0.9900 . ?
C1A C2A 1.61(3) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C2A H2AC 0.9900 . ?
C2A H2AD 0.9900 . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C4 1.71(3) . ?
C3A H3AC 0.9900 . ?
C3A H3AD 0.9900 . ?
C3A C4A 1.66(3) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C4A H4AC 0.9900 . ?
C4A H4AD 0.9900 . ?
Cu0A N2AA 1.998(11) . ?
Cu0A N1AA 2.253(11) . ?
Cu0A N0AA 1.949(14) . ?
Cu0A N5 1.995(19) . ?
N2AA H2AE 0.9100 . ?
N2AA H2AE 0.9099 10_556 ?
N2AA H2AF 0.9100 . ?
N2AA H2AF 0.9099 10_556 ?
N2AA C11 1.60(2) . ?
N1AA H1AE 0.9100 . ?
N1AA H1AF 0.9100 . ?
N1AA C4AA 1.537(16) . ?
C8 H8A 0.9900 . ?
C8 H8A 0.9901 10_556 ?
C8 H8B 0.9900 10_556 ?
C8 H8B 0.9900 . ?
C8 N5 1.32(2) . ?
C8 C3AA 1.695(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C4AA 1.605(16) . ?
N0AA H0AC 0.9100 . ?
N0AA H0AD 0.9100 . ?
N0AA C3AA 1.517(17) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
C3AA H3AE 0.9900 . ?
C3AA H3AF 0.9900 . ?
C4AA H4AE 0.9900 . ?
C4AA H4AF 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Te1 O2 98.0(2) . 10_556 ?
O2 Te1 O12 97.37(15) . . ?
O2 Te1 O12 97.37(15) 10_556 . ?
O6 Te2 O11 68.32(14) . 2_665 ?
O9 Te2 O6 88.82(16) . . ?
O9 Te2 O11 157.11(14) . 2_665 ?
O13 Te2 O6 98.48(18) . . ?
O13 Te2 O9 97.11(17) . . ?
O13 Te2 O11 85.55(15) . 2_665 ?
O1 Te3 O6 156.78(15) . 3_565 ?
O5 Te3 O1 91.28(16) . . ?
O5 Te3 O6 86.79(17) . 3_565 ?
O11 Te3 O1 79.81(15) . . ?
O11 Te3 O5 101.82(17) . . ?
O11 Te3 O6 77.96(15) . 3_565 ?
O1 Nb1 O12 81.37(16) . . ?
O3 Nb1 O1 83.29(19) . . ?
O3 Nb1 O12 74.89(16) . . ?
O7 Nb1 O1 80.93(15) . . ?
O7 Nb1 O3 156.35(18) . . ?
O7 Nb1 O12 85.38(14) . . ?
O10 Nb1 O1 156.10(16) . . ?
O10 Nb1 O3 92.9(2) . . ?
O10 Nb1 O7 94.46(17) . . ?
O10 Nb1 O12 74.87(17) . . ?
O16 Nb1 O1 101.75(18) . . ?
O16 Nb1 O3 101.93(19) . . ?
O16 Nb1 O7 98.47(17) . . ?
O16 Nb1 O10 102.12(18) . . ?
O16 Nb1 O12 175.35(17) . . ?
O5 Nb2 O2 79.91(13) . . ?
O7 Nb2 O2 88.23(14) . . ?
O7 Nb2 O5 84.08(16) . . ?
O7 Nb2 O9 160.57(15) . . ?
O8 Nb2 O2 75.36(14) . . ?
O8 Nb2 O5 155.23(16) . . ?
O8 Nb2 O7 96.30(17) . . ?
O8 Nb2 O9 91.41(16) . . ?
O9 Nb2 O2 76.48(13) . . ?
O9 Nb2 O5 81.52(15) . . ?
O17 Nb2 O2 172.08(17) . . ?
O17 Nb2 O5 101.15(18) . . ?
O17 Nb2 O7 99.68(18) . . ?
O17 Nb2 O8 103.17(19) . . ?
O17 Nb2 O9 95.86(17) . . ?
O4 Nb3 O2 88.17(15) . . ?
O4 Nb3 O8 89.28(16) . . ?
O4 Nb3 O13 163.58(16) . . ?
O4 Nb3 O14 91.5(2) . . ?
O8 Nb3 O2 72.30(14) . . ?
O8 Nb3 O13 82.94(15) . . ?
O13 Nb3 O2 75.71(13) . . ?
O14 Nb3 O2 84.84(18) . . ?
O14 Nb3 O8 157.09(19) . . ?
O14 Nb3 O13 90.11(19) . . ?
O18 Nb3 O2 167.07(18) . . ?
O18 Nb3 O4 102.11(19) . . ?
O18 Nb3 O8 99.7(2) . . ?
O18 Nb3 O13 93.47(18) . . ?
O18 Nb3 O14 102.5(2) . . ?
O4 Nb4 O4 86.9(2) . 10_556 ?
O4 Nb4 O10 158.25(16) 10_556 . ?
O4 Nb4 O10 89.02(16) . . ?
O4 Nb4 O10 89.01(16) 10_556 10_556 ?
O4 Nb4 O10 158.25(16) . 10_556 ?
O4 Nb4 O12 85.99(14) . . ?
O4 Nb4 O12 85.98(14) 10_556 . ?
O10 Nb4 O10 86.9(2) . 10_556 ?
O10 Nb4 O12 72.41(14) 10_556 . ?
O10 Nb4 O12 72.41(14) . . ?
O15 Nb4 O4 103.13(19) . 10_556 ?
O15 Nb4 O4 103.13(19) . . ?
O15 Nb4 O10 98.60(19) . . ?
O15 Nb4 O10 98.60(19) . 10_556 ?
O15 Nb4 O12 167.3(3) . . ?
Cu3 Cu3 Te3 0(10) 10_556 10_556 ?
Cu3 Cu3 O1 0(10) 10_556 . ?
Cu3 Cu3 O1 0(10) 10_556 10_556 ?
Cu3 Cu3 O11 0(10) 10_556 . ?
Cu3 Cu3 O11 0(10) 10_556 10_556 ?
O1 Cu3 Te3 42.51(11) 10_556 10_556 ?
O1 Cu3 Te3 141.36(12) . 10_556 ?
O1 Cu3 O1 100.9(2) . 10_556 ?
O11 Cu3 Te3 38.62(11) 10_556 10_556 ?
O11 Cu3 Te3 132.90(12) . 10_556 ?
O11 Cu3 O1 170.52(18) . 10_556 ?
O11 Cu3 O1 80.87(15) 10_556 10_556 ?
O11 Cu3 O1 170.52(18) 10_556 . ?
O11 Cu3 O1 80.87(15) . . ?
O11 Cu3 O11 95.9(2) 10_556 . ?
Te3 O1 Nb1 126.72(18) . . ?
Cu3 O1 Te3 96.94(16) 10_556 . ?
Cu3 O1 Te3 96.94(16) . . ?
Cu3 O1 Nb1 135.24(19) . . ?
Cu3 O1 Nb1 135.24(19) 10_556 . ?
Cu3 O1 Cu3 0.00(5) 10_556 . ?
Te1 O2 Nb2 118.23(17) . . ?
Te1 O2 Nb3 132.02(18) . . ?
Nb2 O2 Nb3 92.48(12) . . ?
Nb1 O3 Nb1 119.0(3) 10_556 . ?
Nb3 O4 Nb4 149.3(2) . . ?
Te3 O5 Nb2 121.71(19) . . ?
Te2 O6 Te3 113.26(18) . 2_665 ?
Nb2 O7 Nb1 158.7(2) . . ?
Nb2 O8 Nb3 119.80(18) . . ?
Te2 O9 Nb2 123.84(19) . . ?
Nb1 O10 Nb4 121.60(19) . . ?
Te3 O11 Te2 99.34(15) . 3_565 ?
Te3 O11 Cu3 101.86(17) . . ?
Te3 O11 Cu3 101.86(17) . 10_556 ?
Cu3 O11 Te2 151.4(2) . 3_565 ?
Cu3 O11 Te2 151.4(2) 10_556 3_565 ?
Cu3 O11 Cu3 0.00(5) 10_556 . ?
Te1 O12 Nb1 120.20(16) . . ?
Te1 O12 Nb1 120.20(16) . 10_556 ?
Te1 O12 Nb4 132.8(3) . . ?
Nb1 O12 Nb1 90.54(18) 10_556 . ?
Nb1 O12 Nb4 91.10(14) . . ?
Nb1 O12 Nb4 91.10(14) 10_556 . ?
Te2 O13 Nb3 124.29(19) . . ?
Nb3 O14 Nb3 144.4(3) . 10_556 ?
N1 Cu1 O19 97.3(2) . . ?
N1 Cu1 N2 78.3(5) . . ?
N1 Cu1 N4 175.3(3) . . ?
N2 Cu1 O19 93.9(5) . . ?
N2A Cu1 O19 97.1(4) . . ?
N2A Cu1 N1 88.8(4) . . ?
N2A Cu1 N3 171.0(5) . . ?
N3 Cu1 O19 89.0(2) . . ?
N3 Cu1 N1 97.0(2) . . ?
N3 Cu1 N2 174.8(5) . . ?
N3 Cu1 N4 80.8(3) . . ?
N4 Cu1 O19 86.9(3) . . ?
N4 Cu1 N2 103.6(5) . . ?
N4A Cu1 O19 104.4(7) . . ?
N4A Cu1 N1 154.8(7) . . ?
N4A Cu1 N2A 76.1(8) . . ?
N4A Cu1 N3 96.0(7) . . ?
Cu1 O19 H19A 109.8 . . ?
Cu1 O19 H19B 109.5 . . ?
H19A O19 H19B 104.2 . . ?
Cu1 N1 H1AA 110.7 . . ?
Cu1 N1 H1AB 110.7 . . ?
Cu1 N1 H1BC 108.1 . . ?
Cu1 N1 H1BD 108.1 . . ?
H1AA N1 H1AB 108.8 . . ?
H1BC N1 H1BD 107.3 . . ?
C1 N1 Cu1 105.4(9) . . ?
C1 N1 H1AA 110.7 . . ?
C1 N1 H1AB 110.7 . . ?
C1A N1 Cu1 116.7(9) . . ?
C1A N1 H1BC 108.1 . . ?
C1A N1 H1BD 108.1 . . ?
Cu1 N2 H2A 109.5 . . ?
Cu1 N2 H2B 109.5 . . ?
H2A N2 H2B 108.1 . . ?
C2 N2 Cu1 110.6(11) . . ?
C2 N2 H2A 109.5 . . ?
C2 N2 H2B 109.5 . . ?
Cu1 N2A H2AA 110.6 . . ?
Cu1 N2A H2AB 110.6 . . ?
H2AA N2A H2AB 108.8 . . ?
C2A N2A Cu1 105.5(10) . . ?
C2A N2A H2AA 110.6 . . ?
C2A N2A H2AB 110.6 . . ?
Cu1 N3 H3AA 112.3 . . ?
Cu1 N3 H3AB 112.3 . . ?
Cu1 N3 H3BC 108.9 . . ?
Cu1 N3 H3BD 108.9 . . ?
H3AA N3 H3AB 109.9 . . ?
H3BC N3 H3BD 107.7 . . ?
C4 N3 Cu1 97.2(12) . . ?
C4 N3 H3AA 112.3 . . ?
C4 N3 H3AB 112.3 . . ?
C4A N3 Cu1 113.5(5) . . ?
C4A N3 H3BC 108.9 . . ?
C4A N3 H3BD 108.9 . . ?
Cu1 N4 H4A 109.5 . . ?
Cu1 N4 H4B 109.5 . . ?
H4A N4 H4B 108.1 . . ?
C0AA N4 Cu1 110.7(6) . . ?
C0AA N4 H4A 109.5 . . ?
C0AA N4 H4B 109.5 . . ?
Cu1 N4A H4AA 111.7 . . ?
Cu1 N4A H4AB 111.7 . . ?
H4AA N4A H4AB 109.5 . . ?
C3A N4A Cu1 100.3(15) . . ?
C3A N4A H4AA 111.7 . . ?
C3A N4A H4AB 111.7 . . ?
N1 C1 H1A 107.8 . . ?
N1 C1 H1B 107.8 . . ?
N1 C1 C2 118.2(16) . . ?
H1A C1 H1B 107.1 . . ?
C2 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
N1 C1A H1AC 113.4 . . ?
N1 C1A H1AD 113.4 . . ?
H1AC C1A H1AD 110.7 . . ?
C2A C1A N1 91.4(15) . . ?
C2A C1A H1AC 113.4 . . ?
C2A C1A H1AD 113.4 . . ?
N2 C2 H2C 113.2 . . ?
N2 C2 H2D 113.2 . . ?
C1 C2 N2 92.3(15) . . ?
C1 C2 H2C 113.2 . . ?
C1 C2 H2D 113.2 . . ?
H2C C2 H2D 110.6 . . ?
N2A C2A C1A 129.8(16) . . ?
N2A C2A H2AC 104.8 . . ?
N2A C2A H2AD 104.8 . . ?
C1A C2A H2AC 104.8 . . ?
C1A C2A H2AD 104.8 . . ?
H2AC C2A H2AD 105.8 . . ?
N4 C0AA H0AA 114.6 . . ?
N4 C0AA H0AB 114.6 . . ?
N4 C0AA C4 84.2(12) . . ?
H0AA C0AA H0AB 111.7 . . ?
C4 C0AA H0AA 114.6 . . ?
C4 C0AA H0AB 114.6 . . ?
N4A C3A H3AC 106.1 . . ?
N4A C3A H3AD 106.1 . . ?
N4A C3A C4A 125(2) . . ?
H3AC C3A H3AD 106.3 . . ?
C4A C3A H3AC 106.1 . . ?
C4A C3A H3AD 106.1 . . ?
N3 C4 C0AA 104.0(15) . . ?
N3 C4 H4C 111.0 . . ?
N3 C4 H4D 111.0 . . ?
C0AA C4 H4C 111.0 . . ?
C0AA C4 H4D 111.0 . . ?
H4C C4 H4D 109.0 . . ?
N3 C4A C3A 98.3(12) . . ?
N3 C4A H4AC 112.1 . . ?
N3 C4A H4AD 112.1 . . ?
C3A C4A H4AC 112.1 . . ?
C3A C4A H4AD 112.1 . . ?
H4AC C4A H4AD 109.7 . . ?
N2AA Cu0A N1AA 88.7(4) . . ?
N0AA Cu0A N2AA 96.2(6) . . ?
N0AA Cu0A N1AA 172.6(7) . . ?
N0AA Cu0A N5 90.7(8) . . ?
N5 Cu0A N2AA 163.8(6) . . ?
N5 Cu0A N1AA 83.1(7) . . ?
Cu0A N2AA H2AE 110.1 . . ?
Cu0A N2AA H2AE 110.1(3) . 10_556 ?
Cu0A N2AA H2AF 110.09(3) . 10_556 ?
Cu0A N2AA H2AF 110.1 . . ?
H2AE N2AA H2AE 64.2 . 10_556 ?
H2AE N2AA H2AF 108.4 . . ?
H2AE N2AA H2AF 47.3 . 10_556 ?
H2AE N2AA H2AF 108.4 10_556 10_556 ?
H2AF N2AA H2AE 47.3 . 10_556 ?
H2AF N2AA H2AF 138.7 . 10_556 ?
C11 N2AA Cu0A 108.1(8) . . ?
C11 N2AA H2AE 140.8(7) . 10_556 ?
C11 N2AA H2AE 110.1 . . ?
C11 N2AA H2AF 65.4(7) . 10_556 ?
C11 N2AA H2AF 110.1 . . ?
Cu0A N1AA H1AE 111.1 . . ?
Cu0A N1AA H1AF 111.1 . . ?
H1AE N1AA H1AF 109.1 . . ?
C4AA N1AA Cu0A 103.1(9) . . ?
C4AA N1AA H1AE 111.1 . . ?
C4AA N1AA H1AF 111.1 . . ?
H8A C8 H8A 82.6 . 10_556 ?
H8A C8 H8B 108.4 10_556 10_556 ?
H8A C8 H8B 108.4 . . ?
H8A C8 H8B 51.7 . 10_556 ?
H8B C8 H8A 51.7 . 10_556 ?
H8B C8 H8B 90.3 . 10_556 ?
N5 C8 H8A 78.8(11) . 10_556 ?
N5 C8 H8A 110.1 . . ?
N5 C8 H8B 110.1 . . ?
N5 C8 H8B 157.3(10) . 10_556 ?
N5 C8 C3AA 108.1(19) . . ?
C3AA C8 H8A 161.4(10) . 10_556 ?
C3AA C8 H8A 110.1 . . ?
C3AA C8 H8B 72.2(12) . 10_556 ?
C3AA C8 H8B 110.1 . . ?
N2AA C11 H2AF 34.0(5) . 10_556 ?
N2AA C11 H11A 109.9 . . ?
N2AA C11 H11B 109.9 . . ?
N2AA C11 C4AA 108.7(14) . . ?
H11A C11 H2AF 143.8 . 10_556 ?
H11A C11 H11B 108.3 . . ?
H11B C11 H2AF 89.4 . 10_556 ?
C4AA C11 H2AF 92.0(13) . 10_556 ?
C4AA C11 H11A 109.9 . . ?
C4AA C11 H11B 109.9 . . ?
Cu0A N0AA H0AC 111.0 . . ?
Cu0A N0AA H0AD 111.0 . . ?
H0AC N0AA H0AD 109.0 . . ?
C3AA N0AA Cu0A 103.7(14) . . ?
C3AA N0AA H0AC 111.0 . . ?
C3AA N0AA H0AD 111.0 . . ?
Cu0A N5 H8A 156.1(12) . 10_556 ?
Cu0A N5 H5A 108.3 . . ?
Cu0A N5 H5B 108.3 . . ?
C8 N5 Cu0A 116.0(14) . . ?
C8 N5 H8A 40.8(8) . 10_556 ?
C8 N5 H5A 108.3 . . ?
C8 N5 H5B 108.3 . . ?
H5A N5 H8A 81.1 . 10_556 ?
H5A N5 H5B 107.4 . . ?
H5B N5 H8A 88.8 . 10_556 ?
C8 C3AA H3AE 108.6 . . ?
C8 C3AA H3AF 108.6 . . ?
N0AA C3AA C8 114.9(17) . . ?
N0AA C3AA H3AE 108.6 . . ?
N0AA C3AA H3AF 108.6 . . ?
H3AE C3AA H3AF 107.5 . . ?
N1AA C4AA C11 113.6(14) . . ?
N1AA C4AA H4AE 108.9 . . ?
N1AA C4AA H4AF 108.9 . . ?
C11 C4AA H4AE 108.9 . . ?
C11 C4AA H4AF 108.9 . . ?
H4AE C4AA H4AF 107.7 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Te3 O5 Nb2 -75.0(2) . . . . ?
O1 Te3 O11 Te2 -166.24(17) . . . 3_565 ?
O1 Te3 O11 Cu3 -5.51(17) . . . . ?
O1 Te3 O11 Cu3 -5.51(17) . . . 10_556 ?
O2 Te1 O2 Nb2 -172.50(4) 10_556 . . . ?
O2 Te1 O2 Nb3 -49.1(3) 10_556 . . . ?
O2 Te1 O12 Nb1 -75.2(2) 10_556 . . 10_556 ?
O2 Te1 O12 Nb1 174.3(2) 10_556 . . . ?
O2 Te1 O12 Nb1 75.2(2) . . . . ?
O2 Te1 O12 Nb1 -174.3(2) . . . 10_556 ?
O2 Te1 O12 Nb4 -49.55(11) . . . . ?
O2 Te1 O12 Nb4 49.55(11) 10_556 . . . ?
O5 Te3 O11 Te2 -77.07(17) . . . 3_565 ?
O5 Te3 O11 Cu3 83.7(2) . . . . ?
O5 Te3 O11 Cu3 83.7(2) . . . 10_556 ?
O6 Te2 O13 Nb3 153.7(2) . . . . ?
O6 Te3 O5 Nb2 128.1(2) 3_565 . . . ?
O6 Te3 O11 Te2 7.01(15) 3_565 . . 3_565 ?
O6 Te3 O11 Cu3 167.7(2) 3_565 . . 10_556 ?
O6 Te3 O11 Cu3 167.7(2) 3_565 . . . ?
O9 Te2 O13 Nb3 63.8(2) . . . . ?
O11 Te2 O13 Nb3 -139.0(2) 2_665 . . . ?
O11 Te3 O5 Nb2 -154.9(2) . . . . ?
O12 Te1 O2 Nb2 -73.9(2) . . . . ?
O12 Te1 O2 Nb3 49.4(3) . . . . ?
Cu1 N1 C1 C2 -55.3(18) . . . . ?
Cu1 N1 C1A C2A -14.6(16) . . . . ?
Cu1 N2 C2 C1 -43.2(14) . . . . ?
Cu1 N2A C2A C1A -33(2) . . . . ?
Cu1 N3 C4 C0AA 71.8(14) . . . . ?
Cu1 N3 C4A C3A 5.2(13) . . . . ?
Cu1 N4 C0AA C4 49.5(11) . . . . ?
Cu1 N4A C3A C4A 31(3) . . . . ?
O19 Cu1 N2A C2A -84.1(11) . . . . ?
O19 Cu1 N4A C3A 71.6(15) . . . . ?
N1 Cu1 N2A C2A 13.1(11) . . . . ?
N1 Cu1 N4A C3A -139.7(16) . . . . ?
N1 C1 C2 N2 67.0(19) . . . . ?
N1 C1A C2A N2A 32(2) . . . . ?
N2A Cu1 N4A C3A 165.5(16) . . . . ?
N3 Cu1 N4A C3A -18.9(15) . . . . ?
N4 C0AA C4 N3 -82.8(15) . . . . ?
N4A Cu1 N2A C2A 172.8(13) . . . . ?
N4A C3A C4A N3 -24(3) . . . . ?
Cu0A N2AA C11 C4AA 40.2(13) . . . . ?
Cu0A N1AA C4AA C11 28.8(16) . . . . ?
Cu0A N0AA C3AA C8 27(2) . . . . ?
N2AA C11 C4AA N1AA -47.2(18) . . . . ?
N5 C8 C3AA N0AA -26(2) . . . . ?
C3AA C8 N5 Cu0A 10.6(18) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.004 2061 450 ' '
2 0.333 0.667 0.750 142 40 ' '
3 0.667 0.333 0.250 142 40 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_12213_sq
_database_code_depnum_ccdc_archive 'CCDC 2097319'
loop_
_audit_author_name
_audit_author_address
'Dongdi Zhang'
;Henan University
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_date             2021-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Na2 Nb14 O63 Te10, 2(C4 H12 Cu N4), 3(C4 H16 Cu N4), 7.5(O)'
_chemical_formula_sum            'C20 H72 Cu5 N20 Na2 Nb14 O70.50 Te10'
_chemical_formula_weight         4661.39
_chemical_absolute_configuration ?
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Te Te -0.5308 1.6751 '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      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   26.590(4)
_cell_length_b                   27.526(5)
_cell_length_c                   23.910(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17500(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9340
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.570
_shelx_estimated_absorpt_T_min   0.450
_exptl_absorpt_coefficient_mu    3.175
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   blue
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8628
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53472
_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         2.130
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                11573
_reflns_number_total             15185
_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 (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.188
_refine_diff_density_min         -1.717
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details 
;
 Flack x determined using 4312 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.072(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         15185
_refine_ls_number_restraints     400
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.067
_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)+(0.1052P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1700
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 C18-N10
 1.5 with sigma of 0.02
 C15-C40
 1.43 with sigma of 0.02
 C30-C31
 1.43 with sigma of 0.02
 C18-C21
 1.43 with sigma of 0.02
 N9-C15 = N6-C40 = N3-C30 = N1-C31 = N7-C21 = N10-C18 = N8-C35
 1.35 with sigma of 0.02
 C21-C18
 1.43 with sigma of 0.02
 C35-C33
 1.43 with sigma of 0.02
 N8-C35 = N7-C21 = N10-C18 = N5-C0AA = N11-C13
 1.38 with sigma of 0.02
 C40-C15
 1.45 with sigma of 0.02
 N9-C15 = N6-C40
 1.38 with sigma of 0.02
 Cu1-O34
 2.561 with sigma of 0.02
 O35-Cu1_$1
 2.561 with sigma of 0.02
 Cu3-C35
 2.895 with sigma of 0.02
 C33-Cu3
 2.895 with sigma of 0.02
 N12-C33
 1.43 with sigma of 0.02
3. Restrained planarity
 N8, N12, N7, N10
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(O29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O10) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O35) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: Cu3(0.5) N7(0.5) H7A(0.5) H7B(0.5) N8(0.5) H8A(0.5) H8B(0.5)
 C18(0.5) H18A(0.5) H18B(0.5) N10(0.5) H10A(0.5) H10B(0.5) C21(0.5) H21A(0.5)
 H21B(0.5) C33(0.5) H33A(0.5) H33B(0.5) C35(0.5) H35A(0.5) H35B(0.5) O34(0.5)
 O35(0.5) N12(0.5) H12A(0.5) H12B(0.5) O37(0.25)
6.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N3(H3A,H3B), N5(H5A,H5B), N6(H6A,H6B), C15(H15A,H15B), N7(H7A,
 H7B), N8(H8A,H8B), N9(H9A,H9B), C18(H18A,H18B), N10(H10A,H10B), C21(H21A,H21B),
  C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C40(H40A,H40B), C13(H13A,
 H13B), C0AA(H0AA,H0AB), C35(H35A,H35B), N11(H11A,H11B), N12(H12A,H12B), C1(H1C,
 H1D), C3(H3C,H3D)
;
_atom_sites_solution_hydrogens   geom
_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
Te1 Te 0.60548(3) 0.29598(4) 0.24680(5) 0.0385(2) Uani 1 1 d . U . . .
Te2 Te 0.56700(3) 0.44271(4) 0.24777(6) 0.0442(3) Uani 1 1 d . U . . .
Te3 Te 0.49736(5) 0.25873(4) 0.09821(4) 0.0483(3) Uani 1 1 d . U . . .
Nb1 Nb 0.62634(5) 0.28678(8) 0.39834(6) 0.0410(4) Uani 1 1 d . U . . .
Nb2 Nb 0.71414(5) 0.22440(8) 0.32313(6) 0.0420(5) Uani 1 1 d . U . . .
Te5 Te 0.59501(5) 0.17205(8) 0.34564(7) 0.0792(6) Uani 1 1 d . U . . .
Nb3 Nb 0.74814(4) 0.33644(6) 0.24465(8) 0.0447(4) Uani 1 1 d . U . . .
Nb4 Nb 0.71114(6) 0.22478(8) 0.16773(6) 0.0442(5) Uani 1 1 d . U . . .
Te4 Te 0.59272(5) 0.17063(8) 0.14846(7) 0.0761(6) Uani 1 1 d . U . . .
Nb5 Nb 0.65959(6) 0.40124(8) 0.17141(7) 0.0459(5) Uani 1 1 d . U . . .
Nb6 Nb 0.66210(6) 0.40218(8) 0.31964(7) 0.0435(5) Uani 1 1 d . U . . .
Nb7 Nb 0.62178(5) 0.28638(8) 0.09318(6) 0.0462(5) Uani 1 1 d . U . . .
O1 O 0.5807(4) 0.4025(6) 0.1883(5) 0.048(3) Uani 1 1 d . U . . .
O2 O 0.5834(4) 0.4015(5) 0.3089(5) 0.041(3) Uani 1 1 d . U . . .
O3 O 0.6511(3) 0.4398(4) 0.2445(6) 0.046(3) Uani 1 1 d . U . . .
O4 O 0.7405(4) 0.2888(5) 0.3021(5) 0.049(3) Uani 1 1 d . U . . .
O5 O 0.6578(3) 0.3430(4) 0.2453(5) 0.040(2) Uani 1 1 d . U . . .
O6 O 0.6227(4) 0.3021(6) 0.4712(5) 0.051(3) Uani 1 1 d . U . . .
O7 O 0.6146(4) 0.2992(6) 0.0218(5) 0.057(4) Uani 1 1 d . U . . .
O8 O 0.6900(4) 0.2550(5) 0.3957(5) 0.043(3) Uani 1 1 d . U . . .
O9 O 0.8142(4) 0.3432(5) 0.2420(6) 0.058(3) Uani 1 1 d . U . . .
O10 O 0.5524(4) 0.2990(5) 0.3741(5) 0.049(3) Uani 1 1 d . U . . .
O11 O 0.6429(4) 0.3467(5) 0.1227(5) 0.046(3) Uani 1 1 d . U . . .
O12 O 0.5485(4) 0.3045(6) 0.1196(5) 0.051(3) Uani 1 1 d . U . . .
O13 O 0.7385(4) 0.2851(5) 0.1873(5) 0.052(3) Uani 1 1 d . U . . .
O14 O 0.500000 0.4132(6) 0.250000 0.049(3) Uani 1 2 d S TU P . .
O15 O 0.6650(5) 0.1679(6) 0.3425(6) 0.062(3) Uani 1 1 d . U . . .
O16 O 0.4972(7) 0.2129(6) 0.1525(6) 0.088(4) Uani 1 1 d . U . . .
O17 O 0.6314(4) 0.2592(5) 0.3059(4) 0.039(3) Uani 1 1 d . U . . .
O18 O 0.5931(4) 0.2197(7) 0.4046(6) 0.063(4) Uani 1 1 d . U . . .
O19 O 0.7658(4) 0.1965(6) 0.1402(5) 0.053(4) Uani 1 1 d . U . . .
O20 O 0.6642(5) 0.4509(6) 0.1235(5) 0.061(4) Uani 1 1 d . U . . .
O21 O 0.6641(5) 0.1674(7) 0.1487(6) 0.069(4) Uani 1 1 d . U . . .
O22 O 0.7292(4) 0.3884(5) 0.3034(5) 0.043(3) Uani 1 1 d . U . . .
O23 O 0.7116(4) 0.2050(4) 0.2450(5) 0.048(2) Uani 1 1 d . U . . .
O24 O 0.6293(4) 0.2581(5) 0.1882(4) 0.042(3) Uani 1 1 d . U . . .
O25 O 0.7694(4) 0.1955(5) 0.3435(5) 0.050(3) Uani 1 1 d . U . . .
O26 O 0.5885(5) 0.2173(6) 0.0900(5) 0.056(3) Uani 1 1 d . U . . .
O27 O 0.6689(5) 0.4490(6) 0.3665(5) 0.052(3) Uani 1 1 d . U . . .
O28 O 0.5861(7) 0.1157(8) 0.3882(8) 0.099(6) Uani 1 1 d . U . . .
O29 O 0.5814(7) 0.1162(8) 0.0997(9) 0.106(6) Uani 1 1 d . U . . .
Na1 Na 0.5021(3) 0.3720(3) 0.3487(3) 0.071(2) Uani 1 1 d . U . . .
O30 O 0.6846(4) 0.2561(6) 0.0947(5) 0.053(3) Uani 1 1 d . U . . .
Cu1 Cu 0.75521(9) 0.36620(11) 0.49354(11) 0.0624(7) Uani 1 1 d D U . . .
Cu2 Cu 0.83255(9) 0.30829(13) 0.06196(11) 0.0710(8) Uani 1 1 d . U . . .
Cu3 Cu 0.7579(2) 0.06682(17) 0.2568(2) 0.0683(14) Uani 0.5 1 d D U . . .
N1 N 0.7611(7) 0.3329(10) 0.0767(7) 0.091(6) Uani 1 1 d D U . . .
H1A H 0.741835 0.308113 0.087419 0.109 Uiso 1 1 calc R . . . .
H1B H 0.761771 0.354398 0.104532 0.109 Uiso 1 1 calc R . . . .
N2 N 0.7640(6) 0.3371(8) 0.4172(7) 0.064(4) Uani 1 1 d . U . . .
N3 N 0.8176(7) 0.3305(11) -0.0182(9) 0.107(7) Uani 1 1 d D U . . .
H3A H 0.831693 0.359185 -0.025194 0.129 Uiso 1 1 calc R . . . .
H3B H 0.828923 0.308942 -0.042981 0.129 Uiso 1 1 calc R . . . .
N4 N 0.8197(7) 0.3296(8) 0.5127(8) 0.073(5) Uani 1 1 d . U . . .
N5 N 0.6868(7) 0.3950(8) 0.4778(8) 0.085(5) Uani 1 1 d D U . . .
H5A H 0.688388 0.413424 0.447293 0.102 Uiso 1 1 calc R . . . .
H5B H 0.664873 0.371175 0.471373 0.102 Uiso 1 1 calc R . . . .
N6 N 0.8463(6) 0.2875(8) 0.1388(7) 0.081(4) Uani 1 1 d D U . . .
H6A H 0.843496 0.313063 0.161312 0.098 Uiso 1 1 calc R . . . .
H6B H 0.823015 0.265990 0.148938 0.098 Uiso 1 1 calc R . . . .
C15 C 0.9248(9) 0.2659(13) 0.0984(9) 0.104(6) Uani 1 1 d D U . . .
H15A H 0.955115 0.284430 0.105838 0.125 Uiso 1 1 calc R . . . .
H15B H 0.934688 0.232618 0.090669 0.125 Uiso 1 1 calc R . . . .
N7 N 0.7968(9) 0.1287(12) 0.2395(13) 0.060(7) Uani 0.5 1 d D U . . .
H7A H 0.789499 0.138353 0.204884 0.073 Uiso 0.5 1 calc R . . . .
H7B H 0.787009 0.152028 0.262880 0.073 Uiso 0.5 1 calc R . . . .
N8 N 0.6891(12) 0.0937(11) 0.2478(17) 0.078(6) Uani 0.5 1 d D U . . .
H8A H 0.681053 0.110703 0.278098 0.094 Uiso 0.5 1 calc R . . . .
H8B H 0.688628 0.113764 0.218612 0.094 Uiso 0.5 1 calc R . . . .
N9 N 0.9008(6) 0.2850(9) 0.0520(8) 0.089(4) Uani 1 1 d D U . . .
H9A H 0.900383 0.262233 0.025508 0.106 Uiso 1 1 calc R . . . .
H9B H 0.919311 0.309512 0.039167 0.106 Uiso 1 1 calc R . . . .
O31 O 0.6475(4) 0.3487(5) 0.3678(5) 0.044(3) Uani 1 1 d . U . . .
O32 O 0.7280(5) 0.3873(6) 0.1866(6) 0.055(3) Uani 1 1 d . U . . .
C18 C 0.8602(14) 0.0721(11) 0.247(2) 0.081(7) Uani 0.5 1 d D U . . .
H18A H 0.864744 0.059834 0.209210 0.098 Uiso 0.5 1 calc R . . . .
H18B H 0.891966 0.068702 0.266424 0.098 Uiso 0.5 1 calc R . . . .
N10 N 0.8235(13) 0.0436(13) 0.2743(13) 0.077(6) Uani 0.5 1 d D U . . .
H10A H 0.828296 0.045027 0.311145 0.092 Uiso 0.5 1 calc R . . . .
H10B H 0.826386 0.012799 0.263678 0.092 Uiso 0.5 1 calc R . . . .
C21 C 0.8474(10) 0.1227(11) 0.244(2) 0.073(7) Uani 0.5 1 d D U . . .
H21A H 0.859298 0.139089 0.277441 0.088 Uiso 0.5 1 calc R . . . .
H21B H 0.863849 0.137380 0.212003 0.088 Uiso 0.5 1 calc R . . . .
C30 C 0.7651(8) 0.3337(13) -0.0201(10) 0.111(6) Uani 1 1 d D U . . .
H30A H 0.751711 0.301411 -0.026641 0.134 Uiso 1 1 calc R . . . .
H30B H 0.755875 0.353626 -0.051971 0.134 Uiso 1 1 calc R . . . .
C31 C 0.7405(10) 0.3541(12) 0.0305(9) 0.110(6) Uani 1 1 d D U . . .
H31A H 0.745509 0.388945 0.031867 0.132 Uiso 1 1 calc R . . . .
H31B H 0.704655 0.347693 0.029304 0.132 Uiso 1 1 calc R . . . .
C33 C 0.6653(11) 0.0155(15) 0.272(2) 0.093(7) Uani 0.5 1 d D U . . .
H33A H 0.647916 0.016381 0.307294 0.111 Uiso 0.5 1 calc R . . . .
H33B H 0.655150 -0.013706 0.251860 0.111 Uiso 0.5 1 calc R . . . .
C40 C 0.8936(8) 0.2667(12) 0.1465(10) 0.103(6) Uani 1 1 d D U . . .
H40A H 0.889103 0.233643 0.159570 0.124 Uiso 1 1 calc R . . . .
H40B H 0.910858 0.284522 0.175828 0.124 Uiso 1 1 calc R . . . .
C13 C 0.6843(10) 0.4060(13) 0.5822(11) 0.108(6) Uani 1 1 d D U . . .
H13A H 0.680292 0.431693 0.609558 0.129 Uiso 1 1 calc R . . . .
H13B H 0.664538 0.378028 0.593459 0.129 Uiso 1 1 calc R . . . .
C0AA C 0.6701(11) 0.4232(11) 0.5233(10) 0.104(6) Uani 1 1 d D U . . .
H0AA H 0.633671 0.425191 0.521298 0.125 Uiso 1 1 calc R . . . .
H0AB H 0.682993 0.455896 0.518461 0.125 Uiso 1 1 calc R . . . .
O33 O 0.5729(8) 0.500000 0.000000 0.084(7) Uani 1 2 d S TU P . .
C35 C 0.6532(10) 0.0573(13) 0.240(2) 0.089(7) Uani 0.5 1 d D U . . .
H35A H 0.651902 0.048689 0.200303 0.107 Uiso 0.5 1 calc R . . . .
H35B H 0.620344 0.069224 0.250528 0.107 Uiso 0.5 1 calc R . . . .
N11 N 0.7377(8) 0.3932(10) 0.5741(9) 0.110(6) Uani 1 1 d D U . . .
H11A H 0.746152 0.370861 0.599382 0.132 Uiso 1 1 calc R . . . .
H11B H 0.756353 0.419429 0.580578 0.132 Uiso 1 1 calc R . . . .
O34 O 0.8037(16) 0.4452(12) 0.4667(17) 0.126(16) Uani 0.5 1 d D U . A 2
O35 O 0.7897(8) 0.2151(7) 0.0309(9) 0.042(5) Uani 0.5 1 d D U . B 1
N12 N 0.7167(12) 0.0156(15) 0.2798(14) 0.088(6) Uani 0.5 1 d D U . . .
H12A H 0.728606 -0.011071 0.263520 0.106 Uiso 0.5 1 calc R . . . .
H12B H 0.721728 0.012054 0.316381 0.106 Uiso 0.5 1 calc R . . . .
O36 O 0.5044(10) 0.4994(12) 0.1645(13) 0.219(17) Uani 1 1 d . U . . .
O37 O 0.500000 0.2508(15) 0.250000 0.103(15) Uani 0.5 2 d S TU P . .
O38 O 0.5436(6) 0.3536(12) 0.5182(8) 0.166(13) Uani 1 1 d . U . . .
C1 C 0.8138(9) 0.3140(11) 0.4173(11) 0.083(5) Uiso 1 1 d . U . . .
H1C H 0.810328 0.281393 0.402270 0.099 Uiso 1 1 calc R . . . .
H1D H 0.835509 0.331941 0.392030 0.099 Uiso 1 1 calc R . . . .
C3 C 0.8364(10) 0.3109(12) 0.4661(11) 0.090(6) Uiso 1 1 d . U . . .
H3C H 0.840998 0.276521 0.473311 0.108 Uiso 1 1 calc R . . . .
H3D H 0.869835 0.324324 0.460754 0.108 Uiso 1 1 calc R . . . .


_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
Te1 O5 1.900(9) . ?
Te1 O17 1.870(12) . ?
Te1 O24 1.857(12) . ?
Te2 O1 1.838(13) . ?
Te2 O2 1.901(12) . ?
Te2 O3 2.239(9) . ?
Te2 O14 1.958(7) . ?
Te3 O10 1.848(13) 3_655 ?
Te3 O12 1.923(13) . ?
Te3 O16 1.811(13) . ?
Nb1 O6 1.795(12) . ?
Nb1 O8 1.908(11) . ?
Nb1 O10 2.077(12) . ?
Nb1 O17 2.341(11) . ?
Nb1 O18 2.052(17) . ?
Nb1 O31 1.938(14) . ?
Nb2 O4 1.972(14) . ?
Nb2 O8 2.031(11) . ?
Nb2 O15 2.084(15) . ?
Nb2 O17 2.435(11) . ?
Nb2 O23 1.945(12) . ?
Nb2 O25 1.742(12) . ?
Te5 O15 1.866(13) . ?
Te5 O18 1.928(15) . ?
Te5 O28 1.87(2) . ?
Nb3 O4 1.909(13) . ?
Nb3 O5 2.409(8) . ?
Nb3 O9 1.767(10) . ?
Nb3 O13 1.985(14) . ?
Nb3 O22 2.067(13) . ?
Nb3 O32 2.042(14) . ?
Nb4 O13 1.873(15) . ?
Nb4 O19 1.776(11) . ?
Nb4 O21 2.065(17) . ?
Nb4 O23 1.925(12) . ?
Nb4 O24 2.412(11) . ?
Nb4 O30 2.072(13) . ?
Te4 O21 1.900(14) . ?
Te4 O26 1.903(14) . ?
Te4 O29 1.92(2) . ?
Nb5 O1 2.138(11) . ?
Nb5 O3 2.057(14) . ?
Nb5 O5 2.386(11) . ?
Nb5 O11 1.953(13) . ?
Nb5 O20 1.788(15) . ?
Nb5 O32 1.894(13) . ?
Nb6 O2 2.109(11) . ?
Nb6 O3 2.095(14) . ?
Nb6 O5 2.415(12) . ?
Nb6 O22 1.866(10) . ?
Nb6 O27 1.718(14) . ?
Nb6 O31 1.909(13) . ?
Nb7 O7 1.754(12) . ?
Nb7 O11 1.888(14) . ?
Nb7 O12 2.110(10) . ?
Nb7 O24 2.411(11) . ?
Nb7 O26 2.098(16) . ?
Nb7 O30 1.867(12) . ?
O1 Na1 2.516(14) 3_655 ?
O2 Na1 2.497(14) . ?
O10 Na1 2.490(16) . ?
O12 Na1 2.414(16) 3_655 ?
O14 Na1 2.620(10) . ?
O14 Na1 2.620(10) 3_655 ?
Cu1 N2 2.006(18) . ?
Cu1 N4 2.041(18) . ?
Cu1 N5 2.020(18) . ?
Cu1 N11 2.12(2) . ?
Cu2 N1 2.048(19) . ?
Cu2 N3 2.05(2) . ?
Cu2 N6 1.959(18) . ?
Cu2 N9 1.940(18) . ?
Cu3 N7 2.04(3) . ?
Cu3 N8 1.98(3) . ?
Cu3 N10 1.90(3) . ?
Cu3 N12 1.87(4) . ?
N1 C31 1.36(2) . ?
N2 C1 1.47(3) . ?
N3 C30 1.40(2) . ?
N4 C3 1.31(3) . ?
N5 C0AA 1.41(2) . ?
N6 C40 1.393(17) . ?
C15 N9 1.386(17) . ?
C15 C40 1.419(17) . ?
N7 C21 1.359(19) . ?
N8 C35 1.396(19) . ?
C18 N10 1.414(16) . ?
C18 C21 1.436(19) . ?
C30 C31 1.49(2) . ?
C33 C35 1.42(3) . ?
C33 N12 1.38(2) . ?
C13 C0AA 1.53(3) . ?
C13 N11 1.48(2) . ?
C1 C3 1.32(3) . ?

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
O17 Te1 O5 96.5(5) . . ?
O24 Te1 O5 96.8(5) . . ?
O24 Te1 O17 98.1(4) . . ?
O1 Te2 O2 101.0(5) . . ?
O1 Te2 O3 75.8(5) . . ?
O1 Te2 O14 87.2(4) . . ?
O1 Te2 Na1 42.8(4) . 3_655 ?
O2 Te2 O3 77.1(5) . . ?
O2 Te2 O14 86.6(4) . . ?
O2 Te2 Na1 107.0(4) . 3_655 ?
O3 Te2 Na1 118.5(4) . 3_655 ?
O14 Te2 O3 153.5(5) . . ?
O14 Te2 Na1 46.9(2) . 3_655 ?
O10 Te3 O12 91.0(5) 3_655 . ?
O10 Te3 Na1 46.6(4) 3_655 3_655 ?
O12 Te3 Na1 44.7(4) . 3_655 ?
O16 Te3 O10 99.1(7) . 3_655 ?
O16 Te3 O12 105.5(7) . . ?
O16 Te3 Na1 112.0(6) . 3_655 ?
O6 Nb1 O8 100.9(5) . . ?
O6 Nb1 O10 100.5(5) . . ?
O6 Nb1 O17 174.7(6) . . ?
O6 Nb1 O18 96.7(6) . . ?
O6 Nb1 O31 100.0(6) . . ?
O8 Nb1 O10 154.9(5) . . ?
O8 Nb1 O17 76.6(4) . . ?
O8 Nb1 O18 88.5(6) . . ?
O8 Nb1 O31 97.7(5) . . ?
O10 Nb1 O17 81.0(4) . . ?
O18 Nb1 O10 76.0(5) . . ?
O18 Nb1 O17 78.6(5) . . ?
O31 Nb1 O10 91.6(5) . . ?
O31 Nb1 O17 85.0(5) . . ?
O31 Nb1 O18 160.7(5) . . ?
O4 Nb2 O8 87.6(5) . . ?
O4 Nb2 O15 162.0(5) . . ?
O4 Nb2 O17 85.7(4) . . ?
O8 Nb2 O15 85.6(6) . . ?
O8 Nb2 O17 72.3(4) . . ?
O15 Nb2 O17 76.4(5) . . ?
O23 Nb2 O4 90.8(5) . . ?
O23 Nb2 O8 157.4(4) . . ?
O23 Nb2 O15 89.2(5) . . ?
O23 Nb2 O17 85.1(4) . . ?
O25 Nb2 O4 100.5(6) . . ?
O25 Nb2 O8 102.5(5) . . ?
O25 Nb2 O15 97.2(6) . . ?
O25 Nb2 O17 171.9(5) . . ?
O25 Nb2 O23 99.9(5) . . ?
O15 Te5 O18 95.7(6) . . ?
O15 Te5 O28 95.6(8) . . ?
O28 Te5 O18 99.4(8) . . ?
O4 Nb3 O5 86.6(4) . . ?
O4 Nb3 O13 89.7(5) . . ?
O4 Nb3 O22 87.8(6) . . ?
O4 Nb3 O32 158.6(5) . . ?
O9 Nb3 O4 101.7(6) . . ?
O9 Nb3 O5 169.5(5) . . ?
O9 Nb3 O13 100.3(5) . . ?
O9 Nb3 O22 101.1(5) . . ?
O9 Nb3 O32 99.5(6) . . ?
O13 Nb3 O5 85.9(4) . . ?
O13 Nb3 O22 158.5(4) . . ?
O13 Nb3 O32 89.1(6) . . ?
O22 Nb3 O5 72.6(4) . . ?
O32 Nb3 O5 72.0(4) . . ?
O32 Nb3 O22 85.6(5) . . ?
O13 Nb4 O21 165.5(6) . . ?
O13 Nb4 O23 90.5(5) . . ?
O13 Nb4 O24 87.8(5) . . ?
O13 Nb4 O30 88.5(6) . . ?
O19 Nb4 O13 99.4(6) . . ?
O19 Nb4 O21 94.6(6) . . ?
O19 Nb4 O23 103.1(5) . . ?
O19 Nb4 O24 168.8(5) . . ?
O19 Nb4 O30 98.5(5) . . ?
O21 Nb4 O24 77.8(6) . . ?
O21 Nb4 O30 85.8(6) . . ?
O23 Nb4 O21 90.0(5) . . ?
O23 Nb4 O24 85.3(4) . . ?
O23 Nb4 O30 158.2(4) . . ?
O30 Nb4 O24 72.9(4) . . ?
O21 Te4 O26 95.3(6) . . ?
O21 Te4 O29 97.0(8) . . ?
O26 Te4 O29 94.2(8) . . ?
O1 Nb5 O5 81.5(4) . . ?
O3 Nb5 O1 74.0(4) . . ?
O3 Nb5 O5 73.5(4) . . ?
O11 Nb5 O1 84.4(5) . . ?
O11 Nb5 O3 151.5(4) . . ?
O11 Nb5 O5 85.4(5) . . ?
O20 Nb5 O1 100.1(6) . . ?
O20 Nb5 O3 99.1(6) . . ?
O20 Nb5 O5 171.8(6) . . ?
O20 Nb5 O11 102.8(6) . . ?
O20 Nb5 O32 102.2(6) . . ?
O32 Nb5 O1 155.5(5) . . ?
O32 Nb5 O3 92.7(5) . . ?
O32 Nb5 O5 75.0(5) . . ?
O32 Nb5 O11 100.2(6) . . ?
O2 Nb6 O5 81.8(4) . . ?
O3 Nb6 O2 76.2(4) . . ?
O3 Nb6 O5 72.3(4) . . ?
O22 Nb6 O2 157.3(5) . . ?
O22 Nb6 O3 93.2(5) . . ?
O22 Nb6 O5 75.8(4) . . ?
O22 Nb6 O31 99.4(6) . . ?
O27 Nb6 O2 100.9(6) . . ?
O27 Nb6 O3 101.7(6) . . ?
O27 Nb6 O5 172.7(5) . . ?
O27 Nb6 O22 100.8(6) . . ?
O27 Nb6 O31 101.9(6) . . ?
O31 Nb6 O2 82.2(5) . . ?
O31 Nb6 O3 150.6(4) . . ?
O31 Nb6 O5 85.1(5) . . ?
O7 Nb7 O11 102.7(6) . . ?
O7 Nb7 O12 98.3(5) . . ?
O7 Nb7 O24 172.6(7) . . ?
O7 Nb7 O26 95.8(6) . . ?
O7 Nb7 O30 101.8(6) . . ?
O11 Nb7 O12 87.4(5) . . ?
O11 Nb7 O24 84.7(5) . . ?
O11 Nb7 O26 159.3(5) . . ?
O12 Nb7 O24 82.6(4) . . ?
O26 Nb7 O12 80.6(6) . . ?
O26 Nb7 O24 77.1(5) . . ?
O30 Nb7 O11 96.8(6) . . ?
O30 Nb7 O12 158.0(6) . . ?
O30 Nb7 O24 76.3(5) . . ?
O30 Nb7 O26 88.5(6) . . ?
Te2 O1 Nb5 110.5(6) . . ?
Te2 O1 Na1 107.5(5) . 3_655 ?
Nb5 O1 Na1 141.9(6) . 3_655 ?
Te2 O2 Nb6 108.4(6) . . ?
Te2 O2 Na1 106.8(5) . . ?
Nb6 O2 Na1 144.6(6) . . ?
Nb5 O3 Te2 99.1(5) . . ?
Nb5 O3 Nb6 117.3(5) . . ?
Nb6 O3 Te2 97.3(4) . . ?
Nb3 O4 Nb2 147.0(7) . . ?
Te1 O5 Nb3 132.8(5) . . ?
Te1 O5 Nb5 119.1(5) . . ?
Te1 O5 Nb6 118.7(5) . . ?
Nb3 O5 Nb6 90.4(3) . . ?
Nb5 O5 Nb3 91.5(3) . . ?
Nb5 O5 Nb6 95.2(4) . . ?
Nb1 O8 Nb2 119.9(5) . . ?
Te3 O10 Nb1 118.8(7) 3_655 . ?
Te3 O10 Na1 100.7(5) 3_655 . ?
Nb1 O10 Na1 135.0(7) . . ?
Nb7 O11 Nb5 165.2(7) . . ?
Te3 O12 Nb7 114.7(7) . . ?
Te3 O12 Na1 101.2(4) . 3_655 ?
Nb7 O12 Na1 142.3(7) . 3_655 ?
Nb4 O13 Nb3 148.7(7) . . ?
Te2 O14 Te2 131.1(8) . 3_655 ?
Te2 O14 Na1 100.6(2) . . ?
Te2 O14 Na1 100.6(2) 3_655 3_655 ?
Te2 O14 Na1 100.0(2) 3_655 . ?
Te2 O14 Na1 100.0(2) . 3_655 ?
Na1 O14 Na1 128.6(7) . 3_655 ?
Te5 O15 Nb2 126.0(9) . . ?
Te1 O17 Nb1 121.1(6) . . ?
Te1 O17 Nb2 132.4(5) . . ?
Nb1 O17 Nb2 91.1(4) . . ?
Te5 O18 Nb1 123.2(7) . . ?
Te4 O21 Nb4 124.8(9) . . ?
Nb6 O22 Nb3 121.0(6) . . ?
Nb4 O23 Nb2 147.6(7) . . ?
Te1 O24 Nb4 132.4(5) . . ?
Te1 O24 Nb7 120.1(6) . . ?
Nb7 O24 Nb4 90.3(3) . . ?
Te4 O26 Nb7 124.1(6) . . ?
Te3 Na1 Te2 139.3(3) 3_655 3_655 ?
O1 Na1 Te2 29.7(3) 3_655 3_655 ?
O1 Na1 Te3 116.5(4) 3_655 3_655 ?
O1 Na1 O14 61.3(3) 3_655 . ?
O2 Na1 Te2 91.3(3) . 3_655 ?
O2 Na1 Te3 116.2(4) . 3_655 ?
O2 Na1 O1 120.9(4) . 3_655 ?
O2 Na1 O14 62.2(3) . . ?
O10 Na1 Te2 152.1(4) . 3_655 ?
O10 Na1 Te3 32.7(3) . 3_655 ?
O10 Na1 O1 145.6(6) . 3_655 ?
O10 Na1 O2 83.7(5) . . ?
O10 Na1 O14 125.5(5) . . ?
O12 Na1 Te2 109.8(4) 3_655 3_655 ?
O12 Na1 Te3 34.1(3) 3_655 3_655 ?
O12 Na1 O1 83.1(5) 3_655 3_655 ?
O12 Na1 O2 148.4(6) 3_655 . ?
O12 Na1 O10 66.5(4) 3_655 . ?
O12 Na1 O14 127.2(5) 3_655 . ?
O14 Na1 Te2 33.07(15) . 3_655 ?
O14 Na1 Te3 137.8(4) . 3_655 ?
Nb7 O30 Nb4 120.4(6) . . ?
N2 Cu1 N4 84.8(7) . . ?
N2 Cu1 N5 95.3(7) . . ?
N2 Cu1 N11 173.5(8) . . ?
N4 Cu1 N11 98.8(8) . . ?
N5 Cu1 N4 172.9(9) . . ?
N5 Cu1 N11 80.4(8) . . ?
N1 Cu2 N3 83.3(7) . . ?
N6 Cu2 N1 96.2(7) . . ?
N6 Cu2 N3 179.5(9) . . ?
N9 Cu2 N1 177.1(7) . . ?
N9 Cu2 N3 99.5(8) . . ?
N9 Cu2 N6 81.0(7) . . ?
N8 Cu3 N7 97.8(11) . . ?
N10 Cu3 N7 81.9(13) . . ?
N10 Cu3 N8 173.2(13) . . ?
N12 Cu3 N7 171.6(13) . . ?
N12 Cu3 N8 76.9(14) . . ?
N12 Cu3 N10 102.6(15) . . ?
C31 N1 Cu2 111.9(16) . . ?
C1 N2 Cu1 106.1(14) . . ?
C30 N3 Cu2 104.0(16) . . ?
C3 N4 Cu1 106.8(16) . . ?
C0AA N5 Cu1 110.9(16) . . ?
C40 N6 Cu2 114.4(14) . . ?
N9 C15 C40 112(2) . . ?
C21 N7 Cu3 113(2) . . ?
C35 N8 Cu3 112(2) . . ?
C15 N9 Cu2 117.3(15) . . ?
Nb6 O31 Nb1 164.7(7) . . ?
Nb5 O32 Nb3 121.4(6) . . ?
N10 C18 C21 113(4) . . ?
C18 N10 Cu3 110(3) . . ?
N7 C21 C18 111(3) . . ?
N3 C30 C31 116(2) . . ?
N1 C31 C30 109(2) . . ?
N12 C33 C35 107(3) . . ?
N6 C40 C15 115(2) . . ?
N11 C13 C0AA 101(2) . . ?
N5 C0AA C13 117(2) . . ?
N8 C35 C33 111(3) . . ?
C13 N11 Cu1 114.5(16) . . ?
C33 N12 Cu3 123(3) . . ?
C3 C1 N2 116(2) . . ?
N4 C3 C1 125(3) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.157 0.106 0.076 6875 2457 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
