#------------------------------------------------------------------------------
#$Date: 2019-11-21 05:09:12 +0200 (Thu, 21 Nov 2019) $
#$Revision: 231110 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/19/7701994.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7701994
loop_
_publ_author_name
'Niu, Jingyang'
'Liang, Zhijie'
'Qiao, Yuanyuan'
'Li, Miaomiao'
'Ma, Pengtao'
'Wang, Jingping'
_publ_section_title
;
 Two synthetic routes generate two isopolyoxoniobates based on {Nb16} and
 {Nb20}
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT04147H
_journal_year                    2019
_chemical_formula_moiety
'0.5(C120 H126 Cu12 K6 N24 Nb32 O110), 40(H2O)'
_chemical_formula_sum            'C60 H143 Cu6 K3 N12 Nb16 O95'
_chemical_formula_weight         4537.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-18 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.3019(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.7006(16)
_cell_length_b                   24.1052(17)
_cell_length_c                   24.8467(16)
_cell_measurement_reflns_used    3730
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.95
_cell_measurement_theta_min      2.36
_cell_volume                     13025.6(15)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33863
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.261
_diffrn_source_type              Microfocus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.518
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.314
_exptl_crystal_description       block
_exptl_crystal_F_000             8936
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.665
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         11621
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0542
_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)+(0.0898P)²+42.8065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7685
_reflns_number_total             11621
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04147h2.cif
_cod_data_source_block           1
_cod_database_code               7701994
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.660
_shelx_estimated_absorpt_t_min   0.529
_diffrn_source_source            'Incoatc Ius 3.0 '
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: K2(0.5) O11W(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1042.0 electrons were found in a volume of 2147.9Å^3 in void. This is consistent with the presence of 26[H2O] per formula unit which account for 1040.0 electrons.
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Nb1 Nb 0.39340(4) 0.63111(3) 0.15151(4) 0.0224(2) Uani 1 1 d . . .
Nb2 Nb 0.56869(4) 0.77851(3) 0.30855(4) 0.0221(2) Uani 1 1 d . . .
Nb3 Nb 0.53718(4) 0.69763(3) 0.19089(4) 0.0210(2) Uani 1 1 d . . .
Nb4 Nb 0.25958(4) 0.61236(4) 0.02746(4) 0.0268(2) Uani 1 1 d . . .
Nb5 Nb 0.67809(4) 0.61837(4) 0.25855(4) 0.0284(2) Uani 1 1 d . . .
Nb6 Nb 0.72631(4) 0.71188(4) 0.37375(4) 0.0249(2) Uani 1 1 d . . .
Nb7 Nb 0.31149(5) 0.51964(4) 0.14313(4) 0.0314(2) Uani 1 1 d . . .
Nb8 Nb 0.81121(4) 0.59982(4) 0.38508(5) 0.0344(3) Uani 1 1 d . . .
Cu1 Cu 0.69916(6) 0.86036(5) 0.35696(5) 0.0286(3) Uani 1 1 d . . .
Cu2 Cu 0.66564(5) 0.76658(5) 0.23729(5) 0.0259(3) Uani 1 1 d . . .
Cu3 Cu 0.63360(6) 0.67715(6) 0.11944(6) 0.0340(3) Uani 1 1 d . . .
O1 O 0.3278(4) 0.4482(3) 0.1486(3) 0.0429(19) Uani 1 1 d . . .
O2 O 0.500000 0.7153(3) 0.250000 0.0196(19) Uani 1 2 d S T P
O3 O 0.8864(4) 0.5883(3) 0.3990(4) 0.053(2) Uani 1 1 d . . .
O4 O 0.5681(3) 0.6953(3) 0.1382(3) 0.0347(17) Uani 1 1 d . . .
O5 O 0.6559(3) 0.6198(3) 0.1784(3) 0.0374(18) Uani 1 1 d . . .
O6 O 0.6227(3) 0.8334(3) 0.3509(3) 0.0300(16) Uani 1 1 d . . .
O7 O 0.7343(3) 0.7862(3) 0.3754(3) 0.0356(18) Uani 1 1 d . . .
O8 O 0.7450(3) 0.6932(3) 0.4565(3) 0.0257(15) Uani 1 1 d . . .
O9 O 0.2277(3) 0.5255(3) 0.1268(3) 0.0399(19) Uani 1 1 d . . .
O10 O 0.8044(3) 0.6832(3) 0.3872(3) 0.0328(17) Uani 1 1 d . . .
O11 O 0.7644(3) 0.6074(3) 0.2942(3) 0.0358(18) Uani 1 1 d . . .
O12 O 0.2869(3) 0.5364(3) 0.0578(3) 0.0329(17) Uani 1 1 d . . .
O13 O 0.1844(3) 0.6008(3) 0.0332(3) 0.0366(18) Uani 1 1 d . . .
O14 O 0.500000 0.8233(3) 0.250000 0.026(2) Uani 1 2 d S T P
O15 O 0.3949(3) 0.5543(3) 0.1625(3) 0.0286(16) Uani 1 1 d . . .
O16 O 0.3516(3) 0.6291(3) 0.0658(3) 0.0274(15) Uani 1 1 d . . .
O17 O 0.6611(3) 0.5442(3) 0.2703(3) 0.0350(17) Uani 1 1 d . . .
O18 O 0.4719(3) 0.6402(3) 0.1599(3) 0.0268(15) Uani 1 1 d . . .
O19 O 0.5914(3) 0.6425(2) 0.2539(3) 0.0244(15) Uani 1 1 d . . .
O20 O 0.2351(3) 0.6082(3) -0.0515(3) 0.0342(17) Uani 1 1 d . . .
O21 O 0.6321(3) 0.7133(2) 0.3519(3) 0.0226(14) Uani 1 1 d . . .
O22 O 0.5895(3) 0.7611(3) 0.2400(3) 0.0239(15) Uani 1 1 d . . .
O23 O 0.5294(3) 0.7556(3) 0.3552(3) 0.0246(15) Uani 1 1 d . . .
O24 O 0.6951(3) 0.7003(3) 0.2825(3) 0.0255(15) Uani 1 1 d . . .
O25 O 0.7002(3) 0.6218(2) 0.3605(3) 0.0244(15) Uani 1 1 d . . .
N1 N 0.6583(5) 0.9284(4) 0.3047(4) 0.041(2) Uani 1 1 d . . .
N2 N 0.7685(5) 0.8874(4) 0.3435(5) 0.046(3) Uani 1 1 d . . .
N3 N 0.6426(4) 0.8354(3) 0.1892(4) 0.0292(19) Uani 1 1 d . . .
N4 N 0.7412(4) 0.7773(4) 0.2312(4) 0.033(2) Uani 1 1 d . . .
N5 N 0.6253(4) 0.7452(4) 0.0708(4) 0.041(2) Uani 1 1 d . . .
N6 N 0.7141(5) 0.6736(4) 0.1185(5) 0.050(3) Uani 1 1 d . . .
C1 C 0.6025(7) 0.9464(6) 0.2866(6) 0.064(4) Uani 1 1 d . . .
H1 H 0.577432 0.926745 0.298322 0.077 Uiso 1 1 calc R . .
C2 C 0.5789(9) 0.9929(7) 0.2510(8) 0.089(6) Uani 1 1 d . . .
H2 H 0.538318 1.003245 0.238080 0.107 Uiso 1 1 calc R . .
C3 C 0.6134(8) 1.0227(7) 0.2352(7) 0.081(5) Uani 1 1 d . U .
H3 H 0.597739 1.054510 0.211593 0.098 Uiso 1 1 calc R . .
C4 C 0.6756(8) 1.0059(6) 0.2545(7) 0.077(4) Uani 1 1 d . U .
H4 H 0.701268 1.026538 0.244332 0.092 Uiso 1 1 calc R . .
C5 C 0.6962(8) 0.9577(5) 0.2891(5) 0.057(4) Uani 1 1 d . . .
C6 C 0.7564(7) 0.9335(5) 0.3099(6) 0.053(4) Uani 1 1 d . . .
C7 C 0.7978(9) 0.9555(7) 0.2964(8) 0.084(5) Uani 1 1 d . . .
H7 H 0.789050 0.987827 0.273386 0.101 Uiso 1 1 calc R . .
C8 C 0.8554(10) 0.9289(8) 0.3177(9) 0.105(7) Uani 1 1 d . . .
H8 H 0.884717 0.942873 0.307865 0.126 Uiso 1 1 calc R . .
C9 C 0.8676(8) 0.8809(7) 0.3539(8) 0.080(5) Uani 1 1 d . . .
H9 H 0.905350 0.862985 0.369637 0.097 Uiso 1 1 calc R . .
C10 C 0.8220(6) 0.8619(6) 0.3649(6) 0.057(4) Uani 1 1 d . . .
H10 H 0.828650 0.829918 0.388238 0.069 Uiso 1 1 calc R . .
C11 C 0.5879(5) 0.8621(4) 0.1678(5) 0.038(3) Uani 1 1 d . . .
H11 H 0.558048 0.847846 0.176683 0.046 Uiso 1 1 calc R . .
C12 C 0.5756(6) 0.9094(5) 0.1335(6) 0.048(3) Uani 1 1 d . . .
H12 H 0.537123 0.926066 0.117693 0.058 Uiso 1 1 calc R . .
C13 C 0.6208(6) 0.9321(5) 0.1227(6) 0.055(4) Uani 1 1 d . . .
H13 H 0.613379 0.964652 0.100166 0.066 Uiso 1 1 calc R . .
C14 C 0.6765(5) 0.9062(5) 0.1454(5) 0.042(3) Uani 1 1 d . . .
H14 H 0.707739 0.921585 0.139363 0.050 Uiso 1 1 calc R . .
C15 C 0.6865(5) 0.8562(4) 0.1780(5) 0.036(3) Uani 1 1 d . . .
C16 C 0.7434(5) 0.8243(5) 0.2029(5) 0.037(3) Uani 1 1 d . . .
C17 C 0.7948(6) 0.8378(5) 0.1975(6) 0.054(3) Uani 1 1 d . . .
H17 H 0.795559 0.870400 0.177866 0.064 Uiso 1 1 calc R . .
C18 C 0.8454(6) 0.8028(6) 0.2214(7) 0.067(4) Uani 1 1 d . . .
H18 H 0.880138 0.811203 0.217496 0.080 Uiso 1 1 calc R . .
C19 C 0.8431(6) 0.7564(6) 0.2505(6) 0.058(4) Uani 1 1 d . . .
H19 H 0.876474 0.732347 0.267224 0.070 Uiso 1 1 calc R . .
C20 C 0.7913(5) 0.7451(5) 0.2551(5) 0.045(3) Uani 1 1 d . . .
H20 H 0.790808 0.713268 0.276097 0.054 Uiso 1 1 calc R . .
C21 C 0.5760(6) 0.7779(5) 0.0466(5) 0.045(3) Uani 1 1 d . . .
H21 H 0.542198 0.768844 0.051883 0.054 Uiso 1 1 calc R . .
C22 C 0.5735(7) 0.8244(6) 0.0141(6) 0.063(4) Uani 1 1 d . . .
H22 H 0.538924 0.847129 -0.001670 0.075 Uiso 1 1 calc R . .
C23 C 0.6216(8) 0.8369(6) 0.0052(7) 0.072(4) Uani 1 1 d . . .
H23 H 0.620728 0.868130 -0.017245 0.086 Uiso 1 1 calc R . .
C24 C 0.6729(7) 0.8022(5) 0.0302(6) 0.058(4) Uani 1 1 d . . .
H24 H 0.707194 0.809839 0.025223 0.070 Uiso 1 1 calc R . .
C25 C 0.6714(6) 0.7592(5) 0.0606(5) 0.046(3) Uani 1 1 d . . .
C26 C 0.7241(6) 0.7174(6) 0.0892(6) 0.056(4) Uani 1 1 d . . .
C27 C 0.7800(6) 0.7225(6) 0.0885(6) 0.065(4) Uani 1 1 d . . .
H27 H 0.787853 0.753421 0.070910 0.077 Uiso 1 1 calc R . .
C28 C 0.8241(7) 0.6808(7) 0.1146(7) 0.077(5) Uani 1 1 d . . .
H28 H 0.861120 0.682794 0.113353 0.092 Uiso 1 1 calc R . .
C29 C 0.8117(7) 0.6360(7) 0.1426(7) 0.081(5) Uani 1 1 d . . .
H29 H 0.840026 0.607390 0.159891 0.097 Uiso 1 1 calc R . .
C30 C 0.7566(6) 0.6349(6) 0.1443(7) 0.065(4) Uani 1 1 d . . .
H30 H 0.749171 0.605776 0.164393 0.078 Uiso 1 1 calc R . .
K1 K 0.84698(13) 0.75827(13) 0.52467(13) 0.0581(8) Uani 1 1 d . . .
K2 K 0.5250(2) 0.5310(2) 0.2093(3) 0.0594(17) Uani 0.5 1 d . . .
O1W O 0.5766(6) 0.6285(5) 0.0339(6) 0.106(4) Uiso 1 1 d . . .
O2W O 0.9464(5) 0.6869(4) 0.5372(5) 0.083(3) Uiso 1 1 d . . .
O3W O 0.9428(8) 0.8346(8) 0.5157(8) 0.173(7) Uiso 1 1 d . . .
O4W O 0.0888(4) 0.5883(4) -0.0817(4) 0.062(2) Uiso 1 1 d . . .
O5W O 0.3000(6) 0.3762(5) 0.0518(6) 0.113(4) Uiso 1 1 d . . .
O6W O 1.0014(6) 0.5419(5) 0.4620(6) 0.108(4) Uiso 1 1 d . . .
O7W O 0.9459(6) 0.6589(6) 0.3530(6) 0.113(4) Uiso 1 1 d . . .
O8W O 0.4734(6) 1.1115(6) 0.1830(6) 0.123(5) Uiso 1 1 d . . .
O9W O 0.9122(6) 0.7388(6) 0.4200(7) 0.129(5) Uiso 1 1 d . . .
O10W O 0.5769(6) 0.9736(6) -0.0941(7) 0.130(5) Uiso 1 1 d . . .
O11W O 0.5464(11) 0.5445(10) 0.1091(11) 0.100(7) Uiso 0.5 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O15 Nb1 O16 95.9(3) . .
O15 Nb1 O19 89.2(2) . 2_655
O15 Nb1 O21 160.0(3) . 2_655
O15 Nb1 O25 82.2(3) . 2_655
O16 Nb1 O19 159.0(3) . 2_655
O16 Nb1 O21 89.1(3) . 2_655
O16 Nb1 O25 82.3(3) . 2_655
O18 Nb1 O15 98.8(3) . .
O18 Nb1 O16 96.6(3) . .
O18 Nb1 O19 102.8(3) . 2_655
O18 Nb1 O21 99.9(3) . 2_655
O18 Nb1 O25 178.5(3) . 2_655
O21 Nb1 O19 79.7(2) 2_655 2_655
O21 Nb1 O25 79.2(2) 2_655 2_655
O25 Nb1 O19 78.2(2) 2_655 2_655
O6 Nb2 O2 175.4(2) . .
O6 Nb2 O14 99.6(3) . .
O6 Nb2 O21 94.8(3) . .
O6 Nb2 O22 103.1(3) . .
O6 Nb2 O23 107.7(3) . .
O14 Nb2 O2 76.6(3) . .
O14 Nb2 O21 163.9(3) . .
O14 Nb2 O22 88.03(18) . .
O21 Nb2 O2 88.6(2) . .
O22 Nb2 O2 74.33(18) . .
O22 Nb2 O21 81.6(2) . .
O23 Nb2 O2 75.54(18) . .
O23 Nb2 O14 95.7(2) . .
O23 Nb2 O21 86.7(2) . .
O23 Nb2 O22 147.9(3) . .
O4 Nb3 O2 170.1(3) . .
O4 Nb3 O18 104.1(3) . .
O4 Nb3 O19 101.0(3) . .
O4 Nb3 O22 95.4(3) . .
O4 Nb3 O23 96.9(3) . 2_655
O18 Nb3 O2 82.5(2) . .
O18 Nb3 O19 87.7(3) . .
O18 Nb3 O22 160.3(3) . .
O18 Nb3 O23 88.3(3) . 2_655
O19 Nb3 O2 86.6(2) . .
O19 Nb3 O23 162.2(2) . 2_655
O22 Nb3 O2 77.9(2) . .
O22 Nb3 O19 91.8(3) . .
O22 Nb3 O23 86.2(3) . 2_655
O23 Nb3 O2 75.7(2) 2_655 .
O8 Nb4 O16 82.6(2) 2_655 .
O8 Nb4 O25 73.7(2) 2_655 2_655
O12 Nb4 O8 150.2(3) . 2_655
O12 Nb4 O16 84.3(3) . .
O12 Nb4 O25 76.9(2) . 2_655
O13 Nb4 O8 88.8(3) . 2_655
O13 Nb4 O12 90.3(3) . .
O13 Nb4 O16 151.8(3) . .
O13 Nb4 O25 79.6(2) . 2_655
O16 Nb4 O25 72.2(2) . 2_655
O20 Nb4 O8 104.8(3) . 2_655
O20 Nb4 O12 104.4(3) . .
O20 Nb4 O13 103.7(3) . .
O20 Nb4 O16 104.4(3) . .
O20 Nb4 O25 176.4(3) . 2_655
O5 Nb5 O11 101.8(3) . .
O5 Nb5 O17 102.5(3) . .
O5 Nb5 O19 99.3(3) . .
O5 Nb5 O24 102.5(3) . .
O5 Nb5 O25 175.2(3) . .
O11 Nb5 O19 157.5(3) . .
O11 Nb5 O24 88.2(3) . .
O11 Nb5 O25 82.2(3) . .
O17 Nb5 O11 94.5(3) . .
O17 Nb5 O19 88.6(3) . .
O17 Nb5 O24 153.8(3) . .
O17 Nb5 O25 79.6(2) . .
O19 Nb5 O25 76.4(2) . .
O24 Nb5 O19 79.5(2) . .
O24 Nb5 O25 74.9(2) . .
O7 Nb6 O8 103.8(3) . .
O7 Nb6 O10 105.3(3) . .
O7 Nb6 O21 94.9(3) . .
O7 Nb6 O24 98.1(3) . .
O7 Nb6 O25 170.6(3) . .
O8 Nb6 O21 87.4(2) . .
O8 Nb6 O24 157.6(3) . .
O8 Nb6 O25 80.7(2) . .
O10 Nb6 O8 91.0(3) . .
O10 Nb6 O21 159.6(3) . .
O10 Nb6 O24 87.9(3) . .
O10 Nb6 O25 82.6(3) . .
O21 Nb6 O25 77.0(2) . .
O24 Nb6 O21 85.9(2) . .
O24 Nb6 O25 76.9(2) . .
O1 Nb7 O9 105.8(3) . .
O1 Nb7 O12 103.2(3) . .
O1 Nb7 O15 102.3(3) . .
O1 Nb7 O17 104.9(3) . 2_655
O1 Nb7 O25 174.2(3) . 2_655
O9 Nb7 O12 90.4(3) . .
O9 Nb7 O15 151.7(3) . .
O9 Nb7 O17 89.3(3) . 2_655
O9 Nb7 O25 79.8(3) . 2_655
O12 Nb7 O15 86.0(3) . .
O12 Nb7 O17 150.9(3) . 2_655
O12 Nb7 O25 77.5(2) . 2_655
O15 Nb7 O25 72.0(2) . 2_655
O17 Nb7 O15 80.7(3) 2_655 .
O17 Nb7 O25 73.8(2) 2_655 2_655
O3 Nb8 O9 106.3(3) . 2_655
O3 Nb8 O10 104.3(3) . .
O3 Nb8 O11 103.3(3) . .
O3 Nb8 O13 105.3(4) . 2_655
O3 Nb8 O25 176.5(3) . .
O9 Nb8 O10 149.4(3) 2_655 .
O9 Nb8 O11 86.3(3) 2_655 .
O9 Nb8 O25 76.3(2) 2_655 .
O10 Nb8 O25 73.1(2) . .
O11 Nb8 O10 85.9(3) . .
O11 Nb8 O25 74.4(2) . .
O13 Nb8 O9 87.2(3) 2_655 2_655
O13 Nb8 O10 85.7(3) 2_655 .
O13 Nb8 O11 151.4(3) 2_655 .
O13 Nb8 O25 77.0(2) 2_655 .
O6 Cu1 O7 91.2(3) . .
O6 Cu1 O20 95.7(3) . 8_566
O6 Cu1 N1 92.8(3) . .
O6 Cu1 N2 167.6(4) . .
O7 Cu1 O20 99.2(3) . 8_566
O7 Cu1 N1 157.1(3) . .
O7 Cu1 N2 90.9(4) . .
N1 Cu1 O20 102.8(3) . 8_566
N2 Cu1 O20 96.1(3) . 8_566
N2 Cu1 N1 80.6(4) . .
O22 Cu2 N3 94.2(3) . .
O22 Cu2 N4 175.8(3) . .
O24 Cu2 O22 91.7(3) . .
O24 Cu2 N3 174.1(3) . .
O24 Cu2 N4 92.5(3) . .
N4 Cu2 N3 81.7(3) . .
O4 Cu3 N5 95.9(3) . .
O4 Cu3 N6 164.1(4) . .
O4 Cu3 O1W 97.2(4) . .
O5 Cu3 O4 87.0(3) . .
O5 Cu3 N5 168.2(4) . .
O5 Cu3 N6 93.0(4) . .
O5 Cu3 O1W 99.9(4) . .
N5 Cu3 N6 81.2(4) . .
N5 Cu3 O1W 91.1(4) . .
N6 Cu3 O1W 98.4(4) . .
Nb2 O2 Nb2 93.9(3) 2_655 .
Nb3 O2 Nb2 98.30(13) 2_655 2_655
Nb3 O2 Nb2 97.55(13) . 2_655
Nb3 O2 Nb2 98.30(13) . .
Nb3 O2 Nb2 97.55(13) 2_655 .
Nb3 O2 Nb3 156.7(4) . 2_655
Nb3 O4 Cu3 150.9(4) . .
Nb5 O5 Cu3 133.9(4) . .
Nb2 O6 Cu1 135.3(4) . .
Nb6 O7 Cu1 151.3(4) . .
Nb4 O8 K1 104.4(2) 2_655 7_666
Nb4 O8 K1 123.5(3) 2_655 .
Nb6 O8 Nb4 115.5(3) . 2_655
Nb6 O8 K1 106.1(3) . 7_666
Nb6 O8 K1 102.0(3) . .
K1 O8 K1 103.8(2) . 7_666
Nb7 O9 Nb8 119.7(3) . 2_655
Nb6 O10 Nb8 116.3(3) . .
Nb5 O11 Nb8 117.4(3) . .
Nb7 O12 Nb4 118.8(3) . .
Nb4 O13 Nb8 119.0(4) . 2_655
Nb2 O14 Nb2 112.9(4) 2_655 .
Nb1 O15 Nb7 114.8(3) . .
Nb1 O15 K2 101.0(3) . .
Nb1 O15 K2 108.0(3) . 2_655
Nb7 O15 K2 144.0(3) . .
Nb7 O15 K2 105.3(3) . 2_655
K2 O15 K2 58.3(3) 2_655 .
Nb1 O16 Nb4 115.2(3) . .
Nb1 O16 K1 106.6(3) . 8_465
Nb4 O16 K1 99.9(2) . 8_465
Nb5 O17 Nb7 117.2(3) . 2_655
Nb5 O17 K2 107.6(3) . .
Nb7 O17 K2 103.9(3) 2_655 .
Nb1 O18 Nb3 137.6(3) . .
Nb1 O18 K2 100.2(3) . .
Nb3 O18 K2 110.1(3) . .
Nb1 O19 K2 93.9(2) 2_655 .
Nb3 O19 Nb1 128.7(3) . 2_655
Nb3 O19 Nb5 119.8(3) . .
Nb3 O19 K2 104.7(3) . .
Nb5 O19 Nb1 104.1(3) . 2_655
Nb5 O19 K2 97.4(2) . .
Nb4 O20 Cu1 155.6(4) . 8_465
Nb1 O21 Nb2 123.6(3) 2_655 .
Nb1 O21 Nb6 105.6(3) 2_655 .
Nb1 O21 K1 99.6(2) 2_655 7_666
Nb2 O21 Nb6 126.7(3) . .
Nb2 O21 K1 94.6(2) . 7_666
Nb6 O21 K1 96.2(2) . 7_666
Nb3 O22 Nb2 108.7(3) . .
Cu2 O22 Nb2 130.8(3) . .
Cu2 O22 Nb3 113.1(3) . .
Nb2 O23 Nb3 111.2(3) . 2_655
Nb2 O23 K1 93.6(2) . 7_666
Nb3 O23 K1 128.7(3) 2_655 7_666
Nb6 O24 Nb5 111.8(3) . .
Cu2 O24 Nb5 132.4(3) . .
Cu2 O24 Nb6 112.5(3) . .
Nb1 O25 Nb4 89.8(2) 2_655 2_655
Nb1 O25 Nb5 99.6(2) 2_655 .
Nb1 O25 Nb6 97.5(2) 2_655 .
Nb1 O25 Nb7 90.0(2) 2_655 2_655
Nb1 O25 Nb8 171.9(3) 2_655 .
Nb4 O25 Nb8 84.26(19) 2_655 .
Nb5 O25 Nb4 168.7(3) . 2_655
Nb5 O25 Nb7 87.9(2) . 2_655
Nb5 O25 Nb8 85.72(19) . .
Nb6 O25 Nb4 89.4(2) . 2_655
Nb6 O25 Nb5 95.6(2) . .
Nb6 O25 Nb7 171.1(3) . 2_655
Nb6 O25 Nb8 88.0(2) . .
Nb7 O25 Nb4 85.85(19) 2_655 2_655
Nb7 O25 Nb8 84.09(18) 2_655 .
C1 N1 Cu1 127.7(9) . .
C1 N1 C5 118.9(11) . .
C5 N1 Cu1 113.4(9) . .
C6 N2 Cu1 114.8(9) . .
C10 N2 Cu1 123.5(8) . .
C10 N2 C6 121.7(11) . .
C11 N3 Cu2 126.0(7) . .
C15 N3 Cu2 114.4(7) . .
C15 N3 C11 119.6(9) . .
C16 N4 Cu2 115.1(7) . .
C20 N4 Cu2 127.1(7) . .
C20 N4 C16 117.6(9) . .
C21 N5 Cu3 124.9(8) . .
C25 N5 Cu3 118.4(8) . .
C25 N5 C21 116.7(10) . .
C26 N6 Cu3 113.8(9) . .
C30 N6 Cu3 126.2(9) . .
C30 N6 C26 119.9(11) . .
N1 C1 H1 118.3 . .
N1 C1 C2 123.4(15) . .
C2 C1 H1 118.3 . .
C1 C2 H2 119.9 . .
C3 C2 C1 120.1(17) . .
C3 C2 H2 119.9 . .
C2 C3 H3 120.3 . .
C2 C3 C4 119.4(15) . .
C4 C3 H3 120.3 . .
C3 C4 H4 121.2 . .
C5 C4 C3 117.6(15) . .
C5 C4 H4 121.2 . .
N1 C5 C4 120.6(15) . .
N1 C5 C6 114.6(10) . .
C4 C5 C6 124.8(14) . .
N2 C6 C5 116.5(11) . .
C7 C6 N2 121.3(15) . .
C7 C6 C5 122.2(14) . .
C6 C7 H7 120.6 . .
C6 C7 C8 118.9(16) . .
C8 C7 H7 120.6 . .
C7 C8 H8 120.6 . .
C9 C8 C7 118.9(15) . .
C9 C8 H8 120.6 . .
C8 C9 H9 121.3 . .
C10 C9 C8 117.4(17) . .
C10 C9 H9 121.3 . .
N2 C10 C9 121.8(14) . .
N2 C10 H10 119.1 . .
C9 C10 H10 119.1 . .
N3 C11 H11 119.1 . .
N3 C11 C12 121.8(11) . .
C12 C11 H11 119.1 . .
C11 C12 H12 120.3 . .
C11 C12 C13 119.4(11) . .
C13 C12 H12 120.3 . .
C12 C13 H13 120.4 . .
C14 C13 C12 119.2(11) . .
C14 C13 H13 120.4 . .
C13 C14 H14 120.1 . .
C13 C14 C15 119.8(11) . .
C15 C14 H14 120.1 . .
N3 C15 C14 120.2(10) . .
N3 C15 C16 115.2(9) . .
C14 C15 C16 124.6(10) . .
N4 C16 C15 113.4(9) . .
N4 C16 C17 121.0(11) . .
C17 C16 C15 125.5(10) . .
C16 C17 H17 120.0 . .
C16 C17 C18 120.0(11) . .
C18 C17 H17 120.0 . .
C17 C18 H18 120.8 . .
C19 C18 C17 118.4(12) . .
C19 C18 H18 120.8 . .
C18 C19 H19 120.3 . .
C18 C19 C20 119.4(13) . .
C20 C19 H19 120.3 . .
N4 C20 C19 123.5(11) . .
N4 C20 H20 118.3 . .
C19 C20 H20 118.3 . .
N5 C21 H21 119.0 . .
N5 C21 C22 121.9(12) . .
C22 C21 H21 119.0 . .
C21 C22 H22 120.4 . .
C23 C22 C21 119.2(14) . .
C23 C22 H22 120.4 . .
C22 C23 H23 120.6 . .
C22 C23 C24 118.7(13) . .
C24 C23 H23 120.6 . .
C23 C24 H24 121.0 . .
C25 C24 C23 118.0(13) . .
C25 C24 H24 121.0 . .
N5 C25 C26 111.4(10) . .
C24 C25 N5 125.5(13) . .
C24 C25 C26 123.1(13) . .
N6 C26 C25 115.3(11) . .
N6 C26 C27 120.2(13) . .
C27 C26 C25 124.5(13) . .
C26 C27 H27 120.3 . .
C26 C27 C28 119.4(13) . .
C28 C27 H27 120.3 . .
C27 C28 H28 120.6 . .
C29 C28 C27 118.7(13) . .
C29 C28 H28 120.6 . .
C28 C29 H29 120.6 . .
C30 C29 C28 118.9(14) . .
C30 C29 H29 120.6 . .
N6 C30 C29 122.7(14) . .
N6 C30 H30 118.6 . .
C29 C30 H30 118.6 . .
Nb2 K1 Nb1 57.87(4) 7_666 8_566
Nb2 K1 Nb4 101.28(6) 7_666 8_566
Nb2 K1 Nb6 60.17(5) 7_666 7_666
Nb4 K1 Nb1 51.12(4) 8_566 8_566
Nb6 K1 Nb1 51.64(4) 7_666 8_566
Nb6 K1 Nb1 145.37(9) . 8_566
Nb6 K1 Nb2 143.93(10) . 7_666
Nb6 K1 Nb4 94.29(7) . 8_566
Nb6 K1 Nb4 51.83(4) 7_666 8_566
Nb6 K1 Nb6 108.80(7) . 7_666
O8 K1 Nb1 61.54(14) 7_666 8_566
O8 K1 Nb1 136.36(16) . 8_566
O8 K1 Nb2 89.07(15) 7_666 7_666
O8 K1 Nb2 114.20(16) . 7_666
O8 K1 Nb4 30.60(13) 7_666 8_566
O8 K1 Nb4 96.66(15) . 8_566
O8 K1 Nb6 86.08(14) . 7_666
O8 K1 Nb6 29.22(13) 7_666 7_666
O8 K1 Nb6 30.88(13) . .
O8 K1 Nb6 88.15(15) 7_666 .
O8 K1 O8 76.2(2) . 7_666
O8 K1 O16 128.5(2) . 8_566
O8 K1 O16 56.18(19) 7_666 8_566
O8 K1 O21 115.5(2) . 7_666
O8 K1 O21 58.74(18) 7_666 7_666
O8 K1 O23 136.2(2) . 7_666
O8 K1 O23 113.04(19) 7_666 7_666
O8 K1 O2W 102.1(3) . .
O8 K1 O2W 161.9(3) 7_666 .
O8 K1 O3W 118.4(4) 7_666 .
O8 K1 O3W 143.3(4) . .
O16 K1 Nb1 27.73(13) 8_566 8_566
O16 K1 Nb2 85.60(14) 8_566 7_666
O16 K1 Nb4 31.90(13) 8_566 8_566
O16 K1 Nb6 121.52(16) 8_566 .
O16 K1 Nb6 62.53(14) 8_566 7_666
O16 K1 O21 56.85(18) 8_566 7_666
O16 K1 O23 84.59(18) 8_566 7_666
O16 K1 O2W 129.3(3) 8_566 .
O16 K1 O3W 64.0(4) 8_566 .
O21 K1 Nb1 31.86(12) 7_666 8_566
O21 K1 Nb2 34.17(12) 7_666 7_666
O21 K1 Nb4 67.14(13) 7_666 8_566
O21 K1 Nb6 33.71(12) 7_666 7_666
O21 K1 Nb6 142.13(15) 7_666 .
O21 K1 O23 54.37(17) 7_666 7_666
O21 K1 O3W 100.0(4) 7_666 .
O23 K1 Nb1 61.03(12) 7_666 8_566
O23 K1 Nb2 30.54(12) 7_666 7_666
O23 K1 Nb4 112.14(13) 7_666 8_566
O23 K1 Nb6 86.75(13) 7_666 7_666
O23 K1 Nb6 153.43(15) 7_666 .
O2W K1 Nb1 114.5(2) . 8_566
O2W K1 Nb2 75.1(2) . 7_666
O2W K1 Nb4 160.7(2) . 8_566
O2W K1 Nb6 133.4(2) . 7_666
O2W K1 Nb6 99.5(2) . .
O2W K1 O21 107.8(3) . 7_666
O2W K1 O23 55.7(2) . 7_666
O2W K1 O3W 73.8(4) . .
O3W K1 Nb1 72.9(3) . 8_566
O3W K1 Nb2 100.2(3) . 7_666
O3W K1 Nb4 88.5(3) . 8_566
O3W K1 Nb6 123.8(3) . 7_666
O3W K1 Nb6 112.6(3) . .
O3W K1 O23 72.3(4) . 7_666
Nb1 K2 Nb1 86.05(12) . 2_655
Nb1 K2 Nb3 56.97(8) 2_655 .
Nb1 K2 Nb3 54.42(7) . .
Nb1 K2 Nb5 107.63(13) . .
Nb1 K2 Nb5 52.01(7) 2_655 .
Nb1 K2 Nb7 49.69(7) 2_655 2_655
Nb1 K2 Nb7 135.72(16) . 2_655
Nb5 K2 Nb3 53.31(8) . .
Nb7 K2 Nb3 94.30(11) 2_655 .
Nb7 K2 Nb5 49.53(7) 2_655 .
O15 K2 Nb1 104.1(2) . 2_655
O15 K2 Nb1 108.2(2) 2_655 .
O15 K2 Nb1 29.32(13) . .
O15 K2 Nb1 27.09(13) 2_655 2_655
O15 K2 Nb3 83.74(17) . .
O15 K2 Nb3 83.34(18) 2_655 .
O15 K2 Nb5 60.38(16) 2_655 .
O15 K2 Nb5 136.9(2) . .
O15 K2 Nb7 29.97(14) 2_655 2_655
O15 K2 Nb7 146.0(2) . 2_655
O15 K2 O15 116.8(3) 2_655 .
O15 K2 O17 161.8(3) . .
O15 K2 O17 53.3(2) 2_655 .
O15 K2 O18 58.0(2) . .
O15 K2 O18 102.8(2) 2_655 .
O15 K2 O19 57.6(2) 2_655 .
O15 K2 O19 106.0(2) . .
O17 K2 Nb1 59.91(15) . 2_655
O17 K2 Nb1 133.8(2) . .
O17 K2 Nb3 80.01(18) . .
O17 K2 Nb5 26.94(14) . .
O17 K2 Nb7 29.45(14) . 2_655
O17 K2 O19 56.1(2) . .
O18 K2 Nb1 75.92(17) . 2_655
O18 K2 Nb1 29.31(13) . .
O18 K2 Nb3 27.23(14) . .
O18 K2 Nb5 79.95(18) . .
O18 K2 Nb7 120.3(2) . 2_655
O18 K2 O17 106.9(3) . .
O18 K2 O19 54.7(2) . .
O19 K2 Nb1 34.48(13) . 2_655
O19 K2 Nb1 78.02(17) . .
O19 K2 Nb3 28.47(13) . .
O19 K2 Nb5 32.71(13) . .
O19 K2 Nb7 65.92(15) . 2_655
K2 K2 Nb1 65.33(16) 2_655 2_655
K2 K2 Nb1 71.32(17) 2_655 .
K2 K2 Nb3 99.26(10) 2_655 .
K2 K2 Nb5 117.0(2) 2_655 .
K2 K2 Nb7 86.4(2) 2_655 2_655
K2 K2 O15 60.7(2) 2_655 .
K2 K2 O15 61.0(2) 2_655 2_655
K2 K2 O17 113.9(3) 2_655 .
K2 K2 O18 92.2(2) 2_655 .
K2 K2 O19 94.7(2) 2_655 .
O11W K2 Nb1 118.8(5) . 2_655
O11W K2 Nb1 94.6(5) . .
O11W K2 Nb3 74.4(5) . .
O11W K2 Nb5 70.1(5) . .
O11W K2 Nb7 106.9(5) . 2_655
O11W K2 O15 105.1(5) . .
O11W K2 O15 129.6(5) . 2_655
O11W K2 O17 78.3(5) . .
O11W K2 O18 76.1(5) . .
O11W K2 O19 85.8(5) . .
O11W K2 K2 165.4(6) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 O15 1.868(6) .
Nb1 O16 1.876(6) .
Nb1 O18 1.862(6) .
Nb1 O19 2.215(6) 2_655
Nb1 O21 2.069(6) 2_655
Nb1 O25 2.199(6) 2_655
Nb2 O2 2.230(6) .
Nb2 O6 1.819(6) .
Nb2 O14 1.955(5) .
Nb2 O21 2.117(6) .
Nb2 O22 2.043(6) .
Nb2 O23 1.913(6) .
Nb3 O2 2.1121(19) .
Nb3 O4 1.801(6) .
Nb3 O18 1.982(6) .
Nb3 O19 2.005(6) .
Nb3 O22 2.000(6) .
Nb3 O23 2.045(6) 2_655
Nb4 O8 2.003(6) 2_655
Nb4 O12 1.973(7) .
Nb4 O13 1.948(7) .
Nb4 O16 2.045(7) .
Nb4 O20 1.760(6) .
Nb4 O25 2.484(6) 2_655
Nb5 O5 1.797(7) .
Nb5 O11 1.900(7) .
Nb5 O17 1.891(7) .
Nb5 O19 2.169(6) .
Nb5 O24 2.049(7) .
Nb5 O25 2.325(6) .
Nb6 O7 1.802(7) .
Nb6 O8 1.935(6) .
Nb6 O10 1.924(6) .
Nb6 O21 2.126(6) .
Nb6 O24 2.038(6) .
Nb6 O25 2.245(6) .
Nb7 O1 1.759(7) .
Nb7 O9 1.917(7) .
Nb7 O12 1.950(7) .
Nb7 O15 2.058(7) .
Nb7 O17 2.013(7) 2_655
Nb7 O25 2.475(6) 2_655
Nb8 O3 1.744(7) .
Nb8 O9 1.988(8) 2_655
Nb8 O10 2.019(7) .
Nb8 O11 1.999(7) .
Nb8 O13 1.982(7) 2_655
Nb8 O25 2.565(6) .
Cu1 O6 1.935(7) .
Cu1 O7 1.944(7) .
Cu1 O20 2.150(7) 8_566
Cu1 N1 2.038(9) .
Cu1 N2 2.004(10) .
Cu2 O22 1.918(6) .
Cu2 O24 1.888(6) .
Cu2 N3 1.964(8) .
Cu2 N4 1.961(8) .
Cu3 O4 1.935(7) .
Cu3 O5 1.897(7) .
Cu3 N5 1.990(9) .
Cu3 N6 2.001(10) .
Cu3 O1W 2.244(13) .
O8 K1 2.785(7) 7_666
O8 K1 2.762(7) .
O15 K2 2.907(9) .
O15 K2 2.899(8) 2_655
O16 K1 2.884(7) 8_465
O17 K2 2.977(9) .
O18 K2 2.937(8) .
O19 K2 3.068(8) .
O21 K1 2.938(7) 7_666
O23 K1 3.116(7) 7_666
N1 C1 1.303(15) .
N1 C5 1.368(15) .
N2 C6 1.336(14) .
N2 C10 1.318(16) .
N3 C11 1.355(13) .
N3 C15 1.340(12) .
N4 C16 1.348(13) .
N4 C20 1.336(14) .
N5 C21 1.331(14) .
N5 C25 1.325(14) .
N6 C26 1.371(16) .
N6 C30 1.320(15) .
C1 H1 0.9300 .
C1 C2 1.376(18) .
C2 H2 0.9300 .
C2 C3 1.31(2) .
C3 H3 0.9300 .
C3 C4 1.43(2) .
C4 H4 0.9300 .
C4 C5 1.390(18) .
C5 C6 1.448(18) .
C6 C7 1.327(18) .
C7 H7 0.9300 .
C7 C8 1.41(2) .
C8 H8 0.9300 .
C8 C9 1.41(2) .
C9 H9 0.9300 .
C9 C10 1.360(17) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C11 C12 1.369(14) .
C12 H12 0.9300 .
C12 C13 1.379(16) .
C13 H13 0.9300 .
C13 C14 1.366(16) .
C14 H14 0.9300 .
C14 C15 1.407(14) .
C15 C16 1.458(15) .
C16 C17 1.379(15) .
C17 H17 0.9300 .
C17 C18 1.387(18) .
C18 H18 0.9300 .
C18 C19 1.347(18) .
C19 H19 0.9300 .
C19 C20 1.367(15) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C21 C22 1.366(17) .
C22 H22 0.9300 .
C22 C23 1.342(18) .
C23 H23 0.9300 .
C23 C24 1.395(19) .
C24 H24 0.9300 .
C24 C25 1.294(16) .
C25 C26 1.528(18) .
C26 C27 1.394(16) .
C27 H27 0.9300 .
C27 C28 1.397(19) .
C28 H28 0.9300 .
C28 C29 1.39(2) .
C29 H29 0.9300 .
C29 C30 1.381(17) .
C30 H30 0.9300 .
K1 O2W 2.893(11) .
K1 O3W 3.088(18) .
K2 K2 2.828(14) 2_655
K2 O11W 2.80(2) .
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 -0.845 1073.9 521.0 13[H2O]
2 0.500 0.500 0.560 1073.9 521.0 13[H2O]
