# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2267557'
loop_
_audit_author_name
_audit_author_address
LIDAHUAN
;FZU
China
;
_audit_update_record             
;
2023-06-05 deposited with the CCDC.	2023-07-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_1                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O2 Check
RESPONSE: The H atoms of the water molecules could not be directly located due to the presence of too many heavy atoms in the structures. This phenomenon is very common in polyoxometalate chemistry.
;
# Added during the CSD deposition process: Monday 05 June 2023 11:15 AM
# end Validation Reply Form

# Added during the CSD deposition process: Monday 05 June 2023 11:10 AM
# end Validation Reply Form

_audit_creation_date             2023-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Co2Nb6
_chemical_formula_moiety         
'C1.75 Co N2 Na Nb6 O22, C2 Co N2 Nb6 O19, 2(C6 Co N6), Na3 O13, 14(O)'
_chemical_formula_sum            'C16 Co4 N16 Na4 Nb12 O71'
_chemical_formula_weight         2994.92
_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'
Co Co 0.3494 0.9721 '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'

_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                   14.4294(7)
_cell_length_b                   17.1065(8)
_cell_length_c                   20.2305(8)
_cell_angle_alpha                96.820(2)
_cell_angle_beta                 105.385(2)
_cell_angle_gamma                97.235(2)
_cell_volume                     4715.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9401
_cell_measurement_temperature    175
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    2.208
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0718 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.9059.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2840
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            147199
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.059
_diffrn_reflns_theta_max         25.059
_diffrn_reflns_theta_min         2.266
_diffrn_ambient_temperature      175
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15179
_reflns_number_total             16658
_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 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.521
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         16658
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.040
_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)+(0.0325P)²+23.3292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0768
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.0002
2. Others
 Fixed Sof: C16(0.75)
 Fixed X: C16(0.79101)
 Fixed Y: C16(0.60369)
 Fixed Z: C16(-0.03625)
;
_atom_sites_solution_hydrogens   .
_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
Nb1 Nb 0.59776(2) 0.23975(2) 0.10798(2) 0.01032(8) Uani 1 1 d . . . . .
Nb2 Nb 0.76749(3) 0.85816(2) 0.60160(2) 0.01193(8) Uani 1 1 d . . . . .
Nb3 Nb 0.52385(2) 0.63512(2) 0.48878(2) 0.01057(8) Uani 1 1 d . . . . .
Nb4 Nb 0.64260(2) 0.71876(2) 0.65882(2) 0.01062(8) Uani 1 1 d . . . . .
Nb5 Nb 0.77495(2) 0.66943(2) 0.54242(2) 0.01131(8) Uani 1 1 d . . . . .
Nb6 Nb 0.65041(3) 0.78054(2) 0.43753(2) 0.01207(8) Uani 1 1 d . . . . .
Nb7 Nb 0.52397(3) 0.82458(2) 0.54744(2) 0.01137(8) Uani 1 1 d . . . . .
Nb8 Nb 0.50434(2) 0.37093(2) 0.01140(2) 0.00849(8) Uani 1 1 d . . . . .
Nb9 Nb 0.75308(2) 0.37465(2) 0.06703(2) 0.00916(8) Uani 1 1 d . . . . .
Nb10 Nb 0.62827(2) 0.31226(2) -0.10587(2) 0.00973(8) Uani 1 1 d . . . . .
Nb11 Nb 0.47722(2) 0.18098(2) -0.05911(2) 0.01111(8) Uani 1 1 d . . . . .
Nb12 Nb 0.71658(2) 0.18365(2) -0.00665(2) 0.01125(8) Uani 1 1 d . . . . .
Co1 Co 0.64908(4) 0.55063(3) 0.59304(3) 0.01067(11) Uani 1 1 d . . . . .
Co2 Co 0.37454(4) -0.08679(3) 0.28171(3) 0.01323(12) Uani 1 1 d . . . . .
Co3 Co 1.04263(4) 0.80724(3) 0.77560(3) 0.01884(13) Uani 1 1 d . . . . .
Co4 Co 0.65275(4) 0.47930(3) -0.02995(3) 0.00906(11) Uani 1 1 d . . . . .
Na1 Na 0.43217(14) 0.03021(11) 0.05259(9) 0.0301(4) Uani 1 1 d . . . . .
Na2 Na 0.75357(12) 0.64306(10) 0.22595(8) 0.0204(4) Uani 1 1 d . . . . .
Na3 Na 0.71111(13) 0.39554(10) 0.37453(9) 0.0225(4) Uani 1 1 d . . . . .
Na4 Na 0.59593(12) 0.51162(10) 0.26830(8) 0.0190(3) Uani 1 1 d . . . . .
O1 O 0.85373(19) 0.45059(16) 0.11149(14) 0.0154(6) Uani 1 1 d . . . . .
O2 O 0.8037(3) 0.9202(2) 0.3431(3) 0.0571(12) Uani 1 1 d . . . . .
O3 O 0.8466(2) 0.3540(2) -0.17754(18) 0.0318(8) Uani 1 1 d . . . . .
O4 O 1.0450(3) 0.6599(2) 0.27951(19) 0.0359(8) Uani 1 1 d . . . . .
O5 O 0.9811(2) 0.5026(2) 0.59526(18) 0.0335(8) Uani 1 1 d . . . . .
O6 O 0.9709(2) 0.57471(19) 0.72182(18) 0.0320(8) Uani 1 1 d . . . . .
O7 O 1.0492(2) 0.4886(2) 0.16207(19) 0.0342(8) Uani 1 1 d . . . . .
O8 O 0.9371(3) 0.3306(2) -0.0423(2) 0.0425(9) Uani 1 1 d . . . . .
O9 O 0.2736(2) 0.8300(2) 0.5947(2) 0.0359(8) Uani 1 1 d . . . . .
O10 O 0.9515(2) 0.7967(2) 0.0951(2) 0.0459(10) Uani 1 1 d . . . . .
O11 O 0.9157(3) 0.3364(3) 0.5743(2) 0.0474(10) Uani 1 1 d . . . . .
O12 O 0.7899(3) 1.0722(2) 0.3146(2) 0.0483(10) Uani 1 1 d . . . . .
O13 O 0.9350(3) 0.7539(3) 0.4346(2) 0.0505(10) Uani 1 1 d . . . . .
O14 O 0.3027(4) 0.9767(2) 0.4940(2) 0.0648(14) Uani 1 1 d . . . . .
O15 O 0.2133(4) 0.1418(3) -0.2049(3) 0.0651(13) Uani 1 1 d . . . . .
O20 O 0.5480(2) 0.83769(16) 0.45738(14) 0.0148(6) Uani 1 1 d . . . . .
O21 O 0.64504(19) 0.74502(15) 0.54546(13) 0.0119(5) Uani 1 1 d . . . . .
O22 O 0.44617(19) 0.71558(16) 0.50407(14) 0.0144(6) Uani 1 1 d . . . . .
O23 O 0.74596(19) 0.80798(16) 0.68235(13) 0.0132(6) Uani 1 1 d . . . . .
O24 O 0.65028(19) 0.58547(15) 0.50518(13) 0.0128(6) Uani 1 1 d . . . . .
O25 O 0.55259(19) 0.61976(15) 0.59151(13) 0.0123(5) Uani 1 1 d . . . . .
O26 O 0.6447(2) 0.90135(15) 0.59543(14) 0.0141(6) Uani 1 1 d . . . . .
O27 O 0.84680(19) 0.77103(16) 0.59292(14) 0.0141(6) Uani 1 1 d . . . . .
O28 O 0.7501(2) 0.86410(16) 0.50283(14) 0.0150(6) Uani 1 1 d . . . . .
O29 O 0.73798(19) 0.64746(15) 0.63160(13) 0.0126(5) Uani 1 1 d . . . . .
O30 O 0.7509(2) 0.70646(16) 0.45389(14) 0.0148(6) Uani 1 1 d . . . . .
O31 O 0.4385(2) 0.54632(15) 0.44825(13) 0.0143(6) Uani 1 1 d . . . . .
O32 O 0.5538(2) 0.67916(16) 0.41199(13) 0.0144(6) Uani 1 1 d . . . . .
O33 O 0.5403(2) 0.78079(16) 0.63732(14) 0.0144(6) Uani 1 1 d . . . . .
O34 O 0.4339(2) 0.88582(16) 0.55094(15) 0.0176(6) Uani 1 1 d . . . . .
O35 O 0.8647(2) 0.60739(17) 0.54130(14) 0.0182(6) Uani 1 1 d . . . . .
O36 O 0.6402(2) 0.69025(16) 0.74026(14) 0.0169(6) Uani 1 1 d . . . . .
O37 O 0.6503(2) 0.80623(17) 0.35534(15) 0.0225(7) Uani 1 1 d . . . . .
O38 O 0.8616(2) 0.93878(17) 0.64591(15) 0.0205(6) Uani 1 1 d . . . . .
O39 O 0.6133(2) 0.54824(17) 0.16041(14) 0.0177(6) Uani 1 1 d . . . . .
O40 O 0.7394(2) 0.60544(17) 0.33263(15) 0.0216(6) Uani 1 1 d . . . . .
O41 O 0.7633(2) 0.6888(2) 0.12050(16) 0.0274(7) Uani 1 1 d . . . . .
O42 O 0.6525(2) 0.7370(2) 0.22890(15) 0.0275(7) Uani 1 1 d . . . . .
O43 O 0.8615(2) 0.54780(19) 0.23142(16) 0.0265(7) Uani 1 1 d . . . . .
O44 O 0.8959(3) 0.7457(2) 0.2910(2) 0.0392(9) Uani 1 1 d . . . . .
O45 O 0.5955(2) 0.47357(17) 0.38078(14) 0.0192(6) Uani 1 1 d . . . . .
O46 O 0.6237(2) 0.26880(18) 0.32438(15) 0.0218(6) Uani 1 1 d . . . . .
O47 O 0.7271(2) 0.43115(17) 0.26431(15) 0.0215(6) Uani 1 1 d . . . . .
O48 O 0.8372(2) 0.50373(19) 0.41776(16) 0.0267(7) Uani 1 1 d . . . . .
O49 O 0.7315(2) 0.35391(18) 0.48424(15) 0.0242(7) Uani 1 1 d . . . . .
O50 O 0.4864(2) 0.59658(17) 0.28331(14) 0.0194(6) Uani 1 1 d . . . . .
O51 O 0.4772(2) 0.40553(17) 0.20549(15) 0.0212(6) Uani 1 1 d . . . . .
O52 O 0.64050(18) 0.44002(15) 0.05373(13) 0.0102(5) Uani 1 1 d . . . . .
O53 O 0.54564(19) 0.39359(15) -0.07569(13) 0.0111(5) Uani 1 1 d . . . . .
O54 O 0.81198(19) 0.28457(16) 0.04314(14) 0.0137(6) Uani 1 1 d . . . . .
O55 O 0.73017(19) 0.39697(15) -0.03442(13) 0.0113(5) Uani 1 1 d . . . . .
O56 O 0.41548(19) 0.27816(15) -0.04384(13) 0.0121(5) Uani 1 1 d . . . . .
O57 O 0.61273(18) 0.27946(15) 0.00152(13) 0.0108(5) Uani 1 1 d . . . . .
O58 O 0.5887(2) 0.12177(15) -0.05667(13) 0.0137(6) Uani 1 1 d . . . . .
O59 O 0.71308(19) 0.33079(15) 0.14025(13) 0.0116(5) Uani 1 1 d . . . . .
O60 O 0.51376(19) 0.23169(15) -0.13661(13) 0.0135(6) Uani 1 1 d . . . . .
O61 O 0.51786(19) 0.32682(15) 0.09591(13) 0.0121(5) Uani 1 1 d . . . . .
O62 O 0.69182(19) 0.17373(15) 0.08387(13) 0.0128(6) Uani 1 1 d . . . . .
O63 O 0.49048(19) 0.16821(15) 0.03800(14) 0.0136(6) Uani 1 1 d . . . . .
O64 O 0.7136(2) 0.23454(16) -0.09146(13) 0.0139(6) Uani 1 1 d . . . . .
O65 O 0.42633(19) 0.44215(15) 0.02028(13) 0.0122(5) Uani 1 1 d . . . . .
O66 O 0.6443(2) 0.34061(16) -0.18545(14) 0.0152(6) Uani 1 1 d . . . . .
O67 O 0.3726(2) 0.11186(16) -0.10722(15) 0.0204(6) Uani 1 1 d . . . . .
O68 O 0.8005(2) 0.11608(17) -0.00705(14) 0.0195(6) Uani 1 1 d . . . . .
O69 O 0.5898(2) 0.21000(16) 0.18717(14) 0.0172(6) Uani 1 1 d . . . . .
O70 O 0.4398(2) 0.08580(19) 0.17163(16) 0.0278(7) Uani 1 1 d . . . . .
O71 O 0.5926(3) 0.0235(2) 0.06638(19) 0.0377(9) Uani 1 1 d . . . . .
O72 O 0.2647(3) 0.0428(2) 0.0317(2) 0.0571(12) Uani 1 1 d . . . . .
N1 N 0.7542(2) 0.48923(19) 0.59823(17) 0.0159(7) Uani 1 1 d . . . . .
N2 N 0.4567(3) -0.0821(2) 0.21913(19) 0.0234(8) Uani 1 1 d . . . . .
N3 N 0.9176(3) 0.7349(2) 0.74319(19) 0.0224(8) Uani 1 1 d . . . . .
N4 N 1.1159(3) 0.7185(2) 0.7678(2) 0.0290(9) Uani 1 1 d . . . . .
N5 N 1.0398(3) 0.7897(2) 0.8695(2) 0.0290(9) Uani 1 1 d . . . . .
N6 N 1.0401(3) 0.8135(2) 0.6785(2) 0.0270(9) Uani 1 1 d . . . . .
N7 N 0.9767(3) 0.9006(2) 0.7793(2) 0.0302(9) Uani 1 1 d . . . . .
N8 N 1.1658(3) 0.8824(2) 0.8124(2) 0.0357(10) Uani 1 1 d . . . . .
N9 N 0.4933(3) -0.0421(2) 0.35766(19) 0.0230(8) Uani 1 1 d . . . . .
N10 N 0.3957(3) -0.1962(2) 0.2963(2) 0.0265(9) Uani 1 1 d . . . . .
N11 N 0.2591(3) -0.1256(2) 0.20233(19) 0.0253(8) Uani 1 1 d . . . . .
N12 N 0.3469(3) 0.0208(2) 0.27086(19) 0.0251(8) Uani 1 1 d . . . . .
N13 N 0.2944(3) -0.0927(3) 0.34698(19) 0.0285(9) Uani 1 1 d . . . . .
N14 N 0.6486(2) 0.5252(2) 0.68412(17) 0.0155(7) Uani 1 1 d . . . . .
N15 N 0.7689(2) 0.55831(19) 0.01410(18) 0.0158(7) Uani 1 1 d . . . . .
N16 N 0.6632(3) 0.5107(2) -0.11727(17) 0.0161(7) Uani 1 1 d . . . . .
C1 C 0.7368(3) 0.4897(3) 0.7137(2) 0.0210(9) Uani 1 1 d . . . . .
C2 C 0.5613(3) -0.0682(3) 0.2601(2) 0.0223(9) Uani 1 1 d . . . . .
C3 C 0.9634(4) 0.7200(3) 0.8644(3) 0.0372(13) Uani 1 1 d . . . . .
C4 C 0.8789(4) 0.7237(3) 0.8035(3) 0.0347(12) Uani 1 1 d . . . . .
C5 C 1.1549(4) 0.7225(3) 0.7070(3) 0.0368(12) Uani 1 1 d . . . . .
C6 C 1.0737(4) 0.7413(3) 0.6488(3) 0.0325(11) Uani 1 1 d . . . . .
C7 C 1.1427(4) 0.9595(3) 0.8448(3) 0.0435(14) Uani 1 1 d . . . . .
C8 C 1.0510(4) 0.9756(3) 0.7936(3) 0.0430(14) Uani 1 1 d . . . . .
C9 C 0.5709(3) -0.0108(3) 0.3256(2) 0.0257(10) Uani 1 1 d . . . . .
C10 C 0.2445(3) 0.0137(3) 0.2258(2) 0.0260(10) Uani 1 1 d . . . . .
C11 C 0.3116(4) -0.1642(3) 0.3820(3) 0.0343(12) Uani 1 1 d . . . . .
C12 C 0.2308(3) -0.0554(3) 0.1682(2) 0.0251(10) Uani 1 1 d . . . . .
C13 C 0.3226(4) -0.2301(3) 0.3299(3) 0.0355(12) Uani 1 1 d . . . . .
C14 C 0.7554(3) 0.4386(2) 0.6537(2) 0.0194(9) Uani 1 1 d . . . . .
C15 C 0.7513(4) 0.5709(4) -0.1055(3) 0.0460(16) Uani 1 1 d . . . . .
C16 C 0.791010 0.603690 -0.036250 0.053(2) Uani 0.75 1 d . U P . .


_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 O57 2.388(3) . ?
Nb1 O59 2.037(3) . ?
Nb1 O61 1.994(3) . ?
Nb1 O62 1.990(3) . ?
Nb1 O63 1.961(3) . ?
Nb1 O69 1.765(3) . ?
Nb2 O21 2.389(3) . ?
Nb2 O23 2.009(3) . ?
Nb2 O26 1.983(3) . ?
Nb2 O27 2.009(3) . ?
Nb2 O28 1.963(3) . ?
Nb2 O38 1.772(3) . ?
Nb3 Co1 3.0269(6) . ?
Nb3 O21 2.346(3) . ?
Nb3 O22 1.928(3) . ?
Nb3 O24 2.073(3) . ?
Nb3 O25 2.064(3) . ?
Nb3 O31 1.787(3) . ?
Nb3 O32 1.929(3) . ?
Nb4 Co1 3.0456(6) . ?
Nb4 O21 2.397(3) . ?
Nb4 O23 1.913(3) . ?
Nb4 O25 2.090(3) . ?
Nb4 O29 2.086(3) . ?
Nb4 O33 1.913(3) . ?
Nb4 O36 1.781(3) . ?
Nb5 Co1 3.0048(6) . ?
Nb5 O21 2.417(3) . ?
Nb5 O24 2.059(3) . ?
Nb5 O27 1.924(3) . ?
Nb5 O29 2.074(3) . ?
Nb5 O30 1.930(3) . ?
Nb5 O35 1.778(3) . ?
Nb6 O20 1.971(3) . ?
Nb6 O21 2.353(3) . ?
Nb6 O28 1.971(3) . ?
Nb6 O30 2.031(3) . ?
Nb6 O32 2.004(3) . ?
Nb6 O37 1.769(3) . ?
Nb7 O20 1.976(3) . ?
Nb7 O21 2.351(3) . ?
Nb7 O22 2.017(3) . ?
Nb7 O26 1.982(3) . ?
Nb7 O33 2.016(3) . ?
Nb7 O34 1.779(3) . ?
Nb8 Co4 3.0069(6) . ?
Nb8 O52 2.067(3) . ?
Nb8 O53 2.067(3) . ?
Nb8 O56 1.928(3) . ?
Nb8 O57 2.375(3) . ?
Nb8 O61 1.923(3) . ?
Nb8 O65 1.784(3) . ?
Nb9 Co4 3.0216(6) . ?
Nb9 O1 1.778(3) . ?
Nb9 O52 2.064(3) . ?
Nb9 O54 1.924(3) . ?
Nb9 O55 2.080(3) . ?
Nb9 O57 2.396(3) . ?
Nb9 O59 1.923(3) . ?
Nb10 Co4 3.0107(6) . ?
Nb10 O53 2.081(3) . ?
Nb10 O55 2.047(3) . ?
Nb10 O57 2.367(3) . ?
Nb10 O60 1.922(3) . ?
Nb10 O64 1.919(3) . ?
Nb10 O66 1.799(3) . ?
Nb11 O56 2.012(3) . ?
Nb11 O57 2.361(3) . ?
Nb11 O58 1.999(3) . ?
Nb11 O60 2.033(3) . ?
Nb11 O63 1.964(3) . ?
Nb11 O67 1.767(3) . ?
Nb12 O54 2.035(3) . ?
Nb12 O57 2.376(3) . ?
Nb12 O58 1.952(3) . ?
Nb12 O62 1.979(3) . ?
Nb12 O64 2.007(3) . ?
Nb12 O68 1.777(3) . ?
Co1 O24 1.944(3) . ?
Co1 O25 1.934(3) . ?
Co1 O29 1.904(3) . ?
Co1 O31 1.905(3) 2_666 ?
Co1 N1 1.938(3) . ?
Co1 N14 1.945(3) . ?
Co2 N2 1.952(4) . ?
Co2 N9 1.969(4) . ?
Co2 N10 1.978(4) . ?
Co2 N11 1.960(4) . ?
Co2 N12 1.958(4) . ?
Co2 N13 1.975(4) . ?
Co3 N3 1.958(4) . ?
Co3 N4 1.971(4) . ?
Co3 N5 1.967(4) . ?
Co3 N6 1.971(4) . ?
Co3 N7 1.964(4) . ?
Co3 N8 1.965(4) . ?
Co4 O52 1.936(3) . ?
Co4 O53 1.935(3) . ?
Co4 O55 1.913(3) . ?
Co4 O65 1.894(3) 2_665 ?
Co4 N15 1.944(3) . ?
Co4 N16 1.944(3) . ?
Na1 O58 2.593(3) 2_655 ?
Na1 O63 2.483(3) . ?
Na1 O70 2.450(4) . ?
Na1 O71 2.388(4) 2_655 ?
Na1 O71 2.276(4) . ?
Na1 O72 2.382(5) . ?
Na2 O39 2.392(3) . ?
Na2 O40 2.376(3) . ?
Na2 O41 2.390(4) . ?
Na2 O42 2.308(3) . ?
Na2 O43 2.385(3) . ?
Na2 O44 2.478(4) . ?
Na3 Na4 3.358(2) . ?
Na3 O45 2.284(3) . ?
Na3 O46 2.330(3) . ?
Na3 O47 2.441(3) . ?
Na3 O48 2.329(4) . ?
Na3 O49 2.367(3) . ?
Na4 O39 2.407(3) . ?
Na4 O40 2.406(3) . ?
Na4 O45 2.442(3) . ?
Na4 O47 2.489(3) . ?
Na4 O50 2.330(3) . ?
Na4 O51 2.314(3) . ?
N1 C14 1.494(5) . ?
N2 C2 1.490(6) . ?
N3 C4 1.492(6) . ?
N4 C5 1.485(7) . ?
N5 C3 1.493(6) . ?
N6 C6 1.501(6) . ?
N7 C8 1.509(6) . ?
N8 C7 1.517(7) . ?
N9 C9 1.508(6) . ?
N10 C13 1.494(6) . ?
N11 C12 1.503(6) . ?
N12 C10 1.498(6) . ?
N13 C11 1.499(6) . ?
N14 C1 1.491(5) . ?
N15 C16 1.428(3) . ?
N16 C15 1.478(6) . ?
C1 C14 1.513(6) . ?
C2 C9 1.517(6) . ?
C3 C4 1.500(7) . ?
C5 C6 1.522(7) . ?
C7 C8 1.528(7) . ?
C10 C12 1.512(6) . ?
C11 C13 1.505(7) . ?
C15 C16 1.384(6) . ?

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
O59 Nb1 O57 77.10(9) . . ?
O61 Nb1 O57 76.61(10) . . ?
O61 Nb1 O59 84.45(10) . . ?
O62 Nb1 O57 77.30(10) . . ?
O62 Nb1 O59 85.62(11) . . ?
O62 Nb1 O61 153.56(11) . . ?
O63 Nb1 O57 77.09(10) . . ?
O63 Nb1 O59 154.16(11) . . ?
O63 Nb1 O61 88.51(11) . . ?
O63 Nb1 O62 89.86(11) . . ?
O69 Nb1 O57 178.55(11) . . ?
O69 Nb1 O59 102.10(12) . . ?
O69 Nb1 O61 104.55(12) . . ?
O69 Nb1 O62 101.47(12) . . ?
O69 Nb1 O63 103.73(12) . . ?
O23 Nb2 O21 77.73(10) . . ?
O26 Nb2 O21 77.17(10) . . ?
O26 Nb2 O23 87.84(11) . . ?
O26 Nb2 O27 154.52(11) . . ?
O27 Nb2 O21 77.60(10) . . ?
O27 Nb2 O23 83.41(11) . . ?
O28 Nb2 O21 77.45(10) . . ?
O28 Nb2 O23 155.03(11) . . ?
O28 Nb2 O26 89.35(11) . . ?
O28 Nb2 O27 88.63(11) . . ?
O38 Nb2 O21 177.03(11) . . ?
O38 Nb2 O23 100.22(12) . . ?
O38 Nb2 O26 105.01(12) . . ?
O38 Nb2 O27 100.08(13) . . ?
O38 Nb2 O28 104.47(12) . . ?
O21 Nb3 Co1 82.31(6) . . ?
O22 Nb3 Co1 129.25(8) . . ?
O22 Nb3 O21 78.71(10) . . ?
O22 Nb3 O24 154.99(11) . . ?
O22 Nb3 O25 90.56(11) . . ?
O22 Nb3 O32 92.57(11) . . ?
O24 Nb3 Co1 39.53(7) . . ?
O24 Nb3 O21 77.39(10) . . ?
O25 Nb3 Co1 39.19(7) . . ?
O25 Nb3 O21 77.41(10) . . ?
O25 Nb3 O24 77.15(10) . . ?
O31 Nb3 Co1 93.36(8) . . ?
O31 Nb3 O21 175.37(11) . . ?
O31 Nb3 O22 105.44(12) . . ?
O31 Nb3 O24 98.22(11) . . ?
O31 Nb3 O25 100.29(11) . . ?
O31 Nb3 O32 103.82(12) . . ?
O32 Nb3 Co1 128.46(8) . . ?
O32 Nb3 O21 77.81(10) . . ?
O32 Nb3 O24 89.53(11) . . ?
O32 Nb3 O25 153.89(11) . . ?
O21 Nb4 Co1 81.12(6) . . ?
O23 Nb4 Co1 126.24(8) . . ?
O23 Nb4 O21 79.34(10) . . ?
O23 Nb4 O25 152.85(11) . . ?
O23 Nb4 O29 88.48(11) . . ?
O23 Nb4 O33 95.14(12) . . ?
O25 Nb4 Co1 38.92(7) . . ?
O25 Nb4 O21 75.78(9) . . ?
O29 Nb4 Co1 38.07(7) . . ?
O29 Nb4 O21 75.76(9) . . ?
O29 Nb4 O25 75.10(10) . . ?
O33 Nb4 Co1 128.79(8) . . ?
O33 Nb4 O21 78.45(10) . . ?
O33 Nb4 O25 90.39(11) . . ?
O33 Nb4 O29 152.80(11) . . ?
O36 Nb4 Co1 93.89(9) . . ?
O36 Nb4 O21 174.99(11) . . ?
O36 Nb4 O23 104.14(12) . . ?
O36 Nb4 O25 100.09(12) . . ?
O36 Nb4 O29 100.56(12) . . ?
O36 Nb4 O33 104.62(12) . . ?
O21 Nb5 Co1 81.67(6) . . ?
O24 Nb5 Co1 39.93(7) . . ?
O24 Nb5 O21 76.01(10) . . ?
O24 Nb5 O29 76.64(10) . . ?
O27 Nb5 Co1 126.76(8) . . ?
O27 Nb5 O21 78.47(10) . . ?
O27 Nb5 O24 152.85(11) . . ?
O27 Nb5 O29 88.21(11) . . ?
O27 Nb5 O30 93.33(11) . . ?
O29 Nb5 Co1 38.86(7) . . ?
O29 Nb5 O21 75.50(10) . . ?
O30 Nb5 Co1 129.82(8) . . ?
O30 Nb5 O21 78.25(10) . . ?
O30 Nb5 O24 90.42(11) . . ?
O30 Nb5 O29 152.84(11) . . ?
O35 Nb5 Co1 93.96(9) . . ?
O35 Nb5 O21 175.56(11) . . ?
O35 Nb5 O24 100.15(12) . . ?
O35 Nb5 O27 104.93(12) . . ?
O35 Nb5 O29 101.57(12) . . ?
O35 Nb5 O30 104.19(12) . . ?
O20 Nb6 O21 78.39(10) . . ?
O20 Nb6 O30 156.28(11) . . ?
O20 Nb6 O32 88.62(11) . . ?
O28 Nb6 O20 89.50(11) . . ?
O28 Nb6 O21 78.22(10) . . ?
O28 Nb6 O30 87.29(11) . . ?
O28 Nb6 O32 154.27(11) . . ?
O30 Nb6 O21 77.95(10) . . ?
O32 Nb6 O21 76.27(10) . . ?
O32 Nb6 O30 84.22(11) . . ?
O37 Nb6 O20 100.48(13) . . ?
O37 Nb6 O21 178.15(12) . . ?
O37 Nb6 O28 103.28(13) . . ?
O37 Nb6 O30 103.13(13) . . ?
O37 Nb6 O32 102.30(13) . . ?
O20 Nb7 O21 78.34(10) . . ?
O20 Nb7 O22 89.11(11) . . ?
O20 Nb7 O26 89.48(11) . . ?
O20 Nb7 O33 155.97(11) . . ?
O22 Nb7 O21 76.92(10) . . ?
O26 Nb7 O21 78.12(10) . . ?
O26 Nb7 O22 154.76(11) . . ?
O26 Nb7 O33 86.87(11) . . ?
O33 Nb7 O21 77.67(10) . . ?
O33 Nb7 O22 84.25(11) . . ?
O34 Nb7 O20 102.56(12) . . ?
O34 Nb7 O21 178.66(11) . . ?
O34 Nb7 O22 104.04(12) . . ?
O34 Nb7 O26 100.86(12) . . ?
O34 Nb7 O33 101.46(12) . . ?
O52 Nb8 Co4 39.68(7) . . ?
O52 Nb8 O57 76.54(9) . . ?
O53 Nb8 Co4 39.65(7) . . ?
O53 Nb8 O52 77.47(10) . . ?
O53 Nb8 O57 76.29(9) . . ?
O56 Nb8 Co4 128.22(8) . . ?
O56 Nb8 O52 153.81(11) . . ?
O56 Nb8 O53 89.02(10) . . ?
O56 Nb8 O57 78.52(10) . . ?
O57 Nb8 Co4 81.77(6) . . ?
O61 Nb8 Co4 128.93(8) . . ?
O61 Nb8 O52 89.79(11) . . ?
O61 Nb8 O53 153.53(11) . . ?
O61 Nb8 O56 92.86(11) . . ?
O61 Nb8 O57 78.23(10) . . ?
O65 Nb8 Co4 96.83(8) . . ?
O65 Nb8 O52 101.55(11) . . ?
O65 Nb8 O53 103.47(11) . . ?
O65 Nb8 O56 103.38(11) . . ?
O65 Nb8 O57 178.09(11) . . ?
O65 Nb8 O61 101.75(11) . . ?
O1 Nb9 Co4 94.48(9) . . ?
O1 Nb9 O52 100.59(11) . . ?
O1 Nb9 O54 104.17(12) . . ?
O1 Nb9 O55 100.92(11) . . ?
O1 Nb9 O57 175.61(11) . . ?
O1 Nb9 O59 104.06(12) . . ?
O52 Nb9 Co4 39.37(7) . . ?
O52 Nb9 O55 76.28(10) . . ?
O52 Nb9 O57 76.12(9) . . ?
O54 Nb9 Co4 127.18(8) . . ?
O54 Nb9 O52 153.12(11) . . ?
O54 Nb9 O55 88.79(11) . . ?
O54 Nb9 O57 78.57(10) . . ?
O55 Nb9 Co4 38.79(7) . . ?
O55 Nb9 O57 75.57(9) . . ?
O57 Nb9 Co4 81.13(6) . . ?
O59 Nb9 Co4 128.80(8) . . ?
O59 Nb9 O52 89.94(10) . . ?
O59 Nb9 O54 94.06(11) . . ?
O59 Nb9 O55 153.31(11) . . ?
O59 Nb9 O57 79.00(10) . . ?
O53 Nb10 Co4 39.62(7) . . ?
O53 Nb10 O57 76.22(9) . . ?
O55 Nb10 Co4 38.88(7) . . ?
O55 Nb10 O53 76.69(10) . . ?
O55 Nb10 O57 76.83(9) . . ?
O57 Nb10 Co4 81.83(6) . . ?
O60 Nb10 Co4 128.82(8) . . ?
O60 Nb10 O53 89.58(11) . . ?
O60 Nb10 O55 154.44(11) . . ?
O60 Nb10 O57 79.02(10) . . ?
O64 Nb10 Co4 129.64(8) . . ?
O64 Nb10 O53 154.80(11) . . ?
O64 Nb10 O55 91.18(11) . . ?
O64 Nb10 O57 79.56(10) . . ?
O64 Nb10 O60 92.58(11) . . ?
O66 Nb10 Co4 96.31(9) . . ?
O66 Nb10 O53 103.39(11) . . ?
O66 Nb10 O55 100.71(11) . . ?
O66 Nb10 O57 177.54(11) . . ?
O66 Nb10 O60 103.43(12) . . ?
O66 Nb10 O64 100.51(12) . . ?
O56 Nb11 O57 77.32(10) . . ?
O56 Nb11 O60 85.24(10) . . ?
O58 Nb11 O56 154.96(11) . . ?
O58 Nb11 O57 77.81(10) . . ?
O58 Nb11 O60 86.45(11) . . ?
O60 Nb11 O57 77.09(10) . . ?
O63 Nb11 O56 88.88(11) . . ?
O63 Nb11 O57 77.72(10) . . ?
O63 Nb11 O58 88.67(11) . . ?
O63 Nb11 O60 154.80(11) . . ?
O67 Nb11 O56 99.86(12) . . ?
O67 Nb11 O57 176.46(11) . . ?
O67 Nb11 O58 104.87(12) . . ?
O67 Nb11 O60 100.65(12) . . ?
O67 Nb11 O63 104.50(13) . . ?
O54 Nb12 O57 77.03(10) . . ?
O58 Nb12 O54 155.14(11) . . ?
O58 Nb12 O57 78.31(10) . . ?
O58 Nb12 O62 91.35(11) . . ?
O58 Nb12 O64 88.14(11) . . ?
O62 Nb12 O54 86.60(11) . . ?
O62 Nb12 O57 77.81(10) . . ?
O62 Nb12 O64 155.08(11) . . ?
O64 Nb12 O54 83.54(11) . . ?
O64 Nb12 O57 77.69(10) . . ?
O68 Nb12 O54 99.24(12) . . ?
O68 Nb12 O57 175.76(11) . . ?
O68 Nb12 O58 105.51(12) . . ?
O68 Nb12 O62 100.07(12) . . ?
O68 Nb12 O64 104.07(12) . . ?
Nb3 Co1 Nb4 69.237(14) . . ?
Nb5 Co1 Nb3 69.688(15) . . ?
Nb5 Co1 Nb4 70.596(14) . . ?
O24 Co1 Nb3 42.72(8) . . ?
O24 Co1 Nb4 91.83(8) . . ?
O24 Co1 Nb5 42.83(8) . . ?
O24 Co1 N14 175.17(13) . . ?
O25 Co1 Nb3 42.42(8) . . ?
O25 Co1 Nb4 42.77(8) . . ?
O25 Co1 Nb5 92.17(8) . . ?
O25 Co1 O24 83.39(11) . . ?
O25 Co1 N1 175.14(13) . . ?
O25 Co1 N14 93.31(13) . . ?
O29 Co1 Nb3 90.53(8) . . ?
O29 Co1 Nb4 42.50(8) . . ?
O29 Co1 Nb5 43.12(8) . . ?
O29 Co1 O24 83.51(11) . . ?
O29 Co1 O25 83.09(11) . . ?
O29 Co1 O31 178.10(12) . 2_666 ?
O29 Co1 N1 92.05(13) . . ?
O29 Co1 N14 92.62(13) . . ?
O31 Co1 Nb3 88.80(8) 2_666 . ?
O31 Co1 Nb4 138.62(8) 2_666 . ?
O31 Co1 Nb5 135.01(8) 2_666 . ?
O31 Co1 O24 94.80(11) 2_666 . ?
O31 Co1 O25 97.60(11) 2_666 . ?
O31 Co1 N1 87.27(13) 2_666 . ?
O31 Co1 N14 89.11(13) 2_666 . ?
N1 Co1 Nb3 138.25(10) . . ?
N1 Co1 Nb4 132.49(10) . . ?
N1 Co1 Nb5 84.36(10) . . ?
N1 Co1 O24 96.28(13) . . ?
N1 Co1 N14 86.71(14) . . ?
N14 Co1 Nb3 134.78(10) . . ?
N14 Co1 Nb4 83.36(10) . . ?
N14 Co1 Nb5 134.17(10) . . ?
N2 Co2 N9 86.90(15) . . ?
N2 Co2 N10 92.37(16) . . ?
N2 Co2 N11 90.25(16) . . ?
N2 Co2 N12 91.55(16) . . ?
N2 Co2 N13 178.33(16) . . ?
N9 Co2 N10 90.36(16) . . ?
N9 Co2 N13 91.87(16) . . ?
N11 Co2 N9 175.94(16) . . ?
N11 Co2 N10 92.65(16) . . ?
N11 Co2 N13 91.04(16) . . ?
N12 Co2 N9 90.36(16) . . ?
N12 Co2 N10 176.05(17) . . ?
N12 Co2 N11 86.82(16) . . ?
N12 Co2 N13 89.59(17) . . ?
N13 Co2 N10 86.50(17) . . ?
N3 Co3 N4 92.06(16) . . ?
N3 Co3 N5 85.79(16) . . ?
N3 Co3 N6 89.81(16) . . ?
N3 Co3 N7 91.33(16) . . ?
N3 Co3 N8 176.91(19) . . ?
N5 Co3 N4 90.80(17) . . ?
N5 Co3 N6 174.34(17) . . ?
N6 Co3 N4 85.79(17) . . ?
N7 Co3 N4 175.05(17) . . ?
N7 Co3 N5 93.04(18) . . ?
N7 Co3 N6 90.63(17) . . ?
N7 Co3 N8 86.82(18) . . ?
N8 Co3 N4 89.94(18) . . ?
N8 Co3 N5 91.82(18) . . ?
N8 Co3 N6 92.68(18) . . ?
Nb8 Co4 Nb9 69.928(14) . . ?
Nb8 Co4 Nb10 70.194(14) . . ?
Nb10 Co4 Nb9 69.774(14) . . ?
O52 Co4 Nb8 42.98(8) . . ?
O52 Co4 Nb9 42.55(8) . . ?
O52 Co4 Nb10 91.69(7) . . ?
O52 Co4 N15 96.64(13) . . ?
O52 Co4 N16 175.83(12) . . ?
O53 Co4 Nb8 42.97(8) . . ?
O53 Co4 Nb9 92.00(8) . . ?
O53 Co4 Nb10 43.32(8) . . ?
O53 Co4 O52 83.86(11) . . ?
O53 Co4 N15 174.36(13) . . ?
O53 Co4 N16 92.90(13) . . ?
O55 Co4 Nb8 91.55(8) . . ?
O55 Co4 Nb9 42.93(8) . . ?
O55 Co4 Nb10 42.19(8) . . ?
O55 Co4 O52 83.35(11) . . ?
O55 Co4 O53 83.47(11) . . ?
O55 Co4 N15 91.01(13) . . ?
O55 Co4 N16 93.70(13) . . ?
O65 Co4 Nb8 85.10(8) 2_665 . ?
O65 Co4 Nb9 133.34(8) 2_665 . ?
O65 Co4 Nb10 137.77(8) 2_665 . ?
O65 Co4 O52 92.65(11) 2_665 . ?
O65 Co4 O53 95.56(11) 2_665 . ?
O65 Co4 O55 175.95(11) 2_665 . ?
O65 Co4 N15 90.03(13) 2_665 . ?
O65 Co4 N16 90.28(13) 2_665 . ?
N15 Co4 Nb8 138.77(10) . . ?
N15 Co4 Nb9 84.67(10) . . ?
N15 Co4 Nb10 131.05(10) . . ?
N15 Co4 N16 86.32(14) . . ?
N16 Co4 Nb8 134.50(10) . . ?
N16 Co4 Nb9 135.29(10) . . ?
N16 Co4 Nb10 84.15(10) . . ?
O63 Na1 O58 164.59(12) . 2_655 ?
O70 Na1 O58 101.90(11) . 2_655 ?
O70 Na1 O63 86.96(11) . . ?
O71 Na1 O58 78.56(11) 2_655 2_655 ?
O71 Na1 O58 85.77(12) . 2_655 ?
O71 Na1 O63 80.27(12) . . ?
O71 Na1 O63 93.91(12) 2_655 . ?
O71 Na1 O70 174.20(15) 2_655 . ?
O71 Na1 O70 99.73(14) . . ?
O71 Na1 O71 86.06(15) . 2_655 ?
O71 Na1 O72 175.87(17) . . ?
O72 Na1 O58 97.08(13) . 2_655 ?
O72 Na1 O63 96.55(13) . . ?
O72 Na1 O70 82.65(15) . . ?
O72 Na1 O71 91.55(16) . 2_655 ?
O39 Na2 O44 177.51(13) . . ?
O40 Na2 O39 92.09(11) . . ?
O40 Na2 O41 176.10(13) . . ?
O40 Na2 O43 84.00(12) . . ?
O40 Na2 O44 89.57(13) . . ?
O41 Na2 O39 88.80(12) . . ?
O41 Na2 O44 89.42(13) . . ?
O42 Na2 O39 88.33(12) . . ?
O42 Na2 O40 92.63(12) . . ?
O42 Na2 O41 83.59(12) . . ?
O42 Na2 O43 176.06(13) . . ?
O42 Na2 O44 89.74(13) . . ?
O43 Na2 O39 93.83(12) . . ?
O43 Na2 O41 99.74(12) . . ?
O43 Na2 O44 88.19(13) . . ?
O45 Na3 Na4 46.65(8) . . ?
O45 Na3 O46 104.98(12) . . ?
O45 Na3 O47 94.27(11) . . ?
O45 Na3 O48 92.29(12) . . ?
O45 Na3 O49 97.75(12) . . ?
O46 Na3 Na4 102.16(10) . . ?
O46 Na3 O47 93.77(11) . . ?
O46 Na3 O49 87.97(12) . . ?
O47 Na3 Na4 47.67(8) . . ?
O48 Na3 Na4 87.12(10) . . ?
O48 Na3 O46 162.40(13) . . ?
O48 Na3 O47 81.37(12) . . ?
O48 Na3 O49 93.12(12) . . ?
O49 Na3 Na4 144.32(10) . . ?
O49 Na3 O47 166.98(13) . . ?
O39 Na4 Na3 132.31(9) . . ?
O39 Na4 O45 174.31(13) . . ?
O39 Na4 O47 85.84(11) . . ?
O40 Na4 Na3 80.20(9) . . ?
O40 Na4 O39 90.97(11) . . ?
O40 Na4 O45 85.18(11) . . ?
O40 Na4 O47 78.46(11) . . ?
O45 Na4 Na3 42.85(8) . . ?
O45 Na4 O47 89.28(11) . . ?
O47 Na4 Na3 46.47(8) . . ?
O50 Na4 Na3 130.60(9) . . ?
O50 Na4 O39 96.67(11) . . ?
O50 Na4 O40 95.17(11) . . ?
O50 Na4 O45 87.86(11) . . ?
O50 Na4 O47 173.23(12) . . ?
O51 Na4 Na3 92.37(9) . . ?
O51 Na4 O39 88.81(11) . . ?
O51 Na4 O40 169.73(13) . . ?
O51 Na4 O45 94.23(11) . . ?
O51 Na4 O47 91.28(11) . . ?
O51 Na4 O50 95.05(12) . . ?
Nb6 O20 Nb7 113.88(13) . . ?
Nb2 O21 Nb4 87.49(8) . . ?
Nb2 O21 Nb5 87.79(9) . . ?
Nb3 O21 Nb2 179.02(13) . . ?
Nb3 O21 Nb4 93.33(9) . . ?
Nb3 O21 Nb5 92.68(9) . . ?
Nb3 O21 Nb6 90.17(9) . . ?
Nb3 O21 Nb7 89.81(9) . . ?
Nb4 O21 Nb5 93.15(9) . . ?
Nb6 O21 Nb2 88.99(9) . . ?
Nb6 O21 Nb4 175.91(12) . . ?
Nb6 O21 Nb5 88.80(9) . . ?
Nb7 O21 Nb2 89.69(9) . . ?
Nb7 O21 Nb4 88.54(9) . . ?
Nb7 O21 Nb5 176.90(12) . . ?
Nb7 O21 Nb6 89.36(9) . . ?
Nb3 O22 Nb7 114.37(13) . . ?
Nb4 O23 Nb2 115.09(13) . . ?
Nb5 O24 Nb3 113.05(12) . . ?
Co1 O24 Nb3 97.75(11) . . ?
Co1 O24 Nb5 97.24(11) . . ?
Nb3 O25 Nb4 112.29(12) . . ?
Co1 O25 Nb3 98.39(11) . . ?
Co1 O25 Nb4 98.31(11) . . ?
Nb7 O26 Nb2 114.96(13) . . ?
Nb5 O27 Nb2 115.83(13) . . ?
Nb2 O28 Nb6 115.32(13) . . ?
Nb5 O29 Nb4 114.38(12) . . ?
Co1 O29 Nb4 99.43(12) . . ?
Co1 O29 Nb5 98.02(11) . . ?
Nb5 O30 Nb6 114.80(13) . . ?
Nb3 O31 Co1 177.79(17) . 2_666 ?
Nb3 O32 Nb6 115.58(13) . . ?
Nb4 O33 Nb7 115.03(13) . . ?
Na2 O39 Na4 88.26(11) . . ?
Na2 O40 Na4 88.65(11) . . ?
Na3 O45 Na4 90.50(11) . . ?
Na3 O47 Na4 85.86(11) . . ?
Nb9 O52 Nb8 113.52(11) . . ?
Co4 O52 Nb8 97.34(11) . . ?
Co4 O52 Nb9 98.08(11) . . ?
Nb8 O53 Nb10 113.05(12) . . ?
Co4 O53 Nb8 97.39(11) . . ?
Co4 O53 Nb10 97.06(11) . . ?
Nb9 O54 Nb12 115.12(13) . . ?
Nb10 O55 Nb9 113.47(12) . . ?
Co4 O55 Nb9 98.28(11) . . ?
Co4 O55 Nb10 98.93(11) . . ?
Nb8 O56 Nb11 114.86(13) . . ?
Nb1 O57 Nb9 88.62(8) . . ?
Nb8 O57 Nb1 88.63(8) . . ?
Nb8 O57 Nb9 92.77(9) . . ?
Nb8 O57 Nb12 177.40(12) . . ?
Nb10 O57 Nb1 177.18(12) . . ?
Nb10 O57 Nb8 93.71(9) . . ?
Nb10 O57 Nb9 92.83(9) . . ?
Nb10 O57 Nb12 88.19(8) . . ?
Nb11 O57 Nb1 89.08(9) . . ?
Nb11 O57 Nb8 89.05(9) . . ?
Nb11 O57 Nb9 177.03(12) . . ?
Nb11 O57 Nb10 89.39(9) . . ?
Nb11 O57 Nb12 89.20(8) . . ?
Nb12 O57 Nb1 89.42(9) . . ?
Nb12 O57 Nb9 88.90(9) . . ?
Nb11 O58 Na1 120.55(13) . 2_655 ?
Nb12 O58 Nb11 114.62(13) . . ?
Nb12 O58 Na1 116.24(12) . 2_655 ?
Nb9 O59 Nb1 115.09(12) . . ?
Nb10 O60 Nb11 114.37(12) . . ?
Nb8 O61 Nb1 116.34(13) . . ?
Nb12 O62 Nb1 115.22(12) . . ?
Nb1 O63 Nb11 116.12(13) . . ?
Nb1 O63 Na1 122.76(13) . . ?
Nb11 O63 Na1 113.58(12) . . ?
Nb10 O64 Nb12 114.37(13) . . ?
Nb8 O65 Co4 177.96(16) . 2_665 ?
Na1 O71 Na1 93.94(15) . 2_655 ?
C14 N1 Co1 108.6(3) . . ?
C2 N2 Co2 109.7(3) . . ?
C4 N3 Co3 109.3(3) . . ?
C5 N4 Co3 108.5(3) . . ?
C3 N5 Co3 109.5(3) . . ?
C6 N6 Co3 109.4(3) . . ?
C8 N7 Co3 109.2(3) . . ?
C7 N8 Co3 107.3(3) . . ?
C9 N9 Co2 107.8(3) . . ?
C13 N10 Co2 108.5(3) . . ?
C12 N11 Co2 107.9(3) . . ?
C10 N12 Co2 108.2(3) . . ?
C11 N13 Co2 108.3(3) . . ?
C1 N14 Co1 109.5(3) . . ?
C16 N15 Co4 109.29(19) . . ?
C15 N16 Co4 110.5(3) . . ?
N14 C1 C14 106.8(3) . . ?
N2 C2 C9 106.8(3) . . ?
N5 C3 C4 106.9(4) . . ?
N3 C4 C3 107.8(4) . . ?
N4 C5 C6 106.6(4) . . ?
N6 C6 C5 106.4(4) . . ?
N8 C7 C8 106.0(4) . . ?
N7 C8 C7 106.2(4) . . ?
N9 C9 C2 108.0(4) . . ?
N12 C10 C12 106.1(3) . . ?
N13 C11 C13 108.4(4) . . ?
N11 C12 C10 106.8(3) . . ?
N10 C13 C11 107.4(4) . . ?
N1 C14 C1 106.7(3) . . ?
C16 C15 N16 112.4(4) . . ?
C15 C16 N15 117.5(2) . . ?

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
Co1 N1 C14 C1 -41.0(4) . . . . ?
Co1 N14 C1 C14 -36.7(4) . . . . ?
Co2 N2 C2 C9 -37.8(4) . . . . ?
Co2 N9 C9 C2 -38.3(4) . . . . ?
Co2 N10 C13 C11 -39.0(5) . . . . ?
Co2 N11 C12 C10 -39.9(4) . . . . ?
Co2 N12 C10 C12 -41.5(4) . . . . ?
Co2 N13 C11 C13 -37.2(5) . . . . ?
Co3 N3 C4 C3 -38.3(5) . . . . ?
Co3 N4 C5 C6 -42.6(5) . . . . ?
Co3 N5 C3 C4 -37.9(5) . . . . ?
Co3 N6 C6 C5 -37.4(4) . . . . ?
Co3 N7 C8 C7 -37.6(5) . . . . ?
Co3 N8 C7 C8 -44.1(5) . . . . ?
Co4 N15 C16 C15 -19.8(4) . . . . ?
Co4 N16 C15 C16 -14.4(6) . . . . ?
N2 C2 C9 N9 49.7(5) . . . . ?
N4 C5 C6 N6 52.1(5) . . . . ?
N5 C3 C4 N3 49.5(6) . . . . ?
N8 C7 C8 N7 53.2(6) . . . . ?
N12 C10 C12 N11 53.3(5) . . . . ?
N13 C11 C13 N10 50.2(5) . . . . ?
N14 C1 C14 N1 50.4(4) . . . . ?
N16 C15 C16 N15 22.9(6) . . . . ?

_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 0.000 0.000 233.2 66.4 '7 H2O'
2 0.000 0.000 0.500 255.1 46.5 '5 H2O'
3 0.000 0.500 0.000 50.8 2.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
