#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/48/1514845.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_1514845
loop_
_publ_author_name
'Forster, Johannes'
'Rösner, Benedikt'
'Fink, Rainer H.'
'Nye, Leanne C.'
'Ivanovic-Burmazovic, Ivana'
'Kastner, Katharina'
'Tucher, Johannes'
'Streb, Carsten'
_publ_section_title
;
 Oxidation-driven self-assembly gives access to high-nuclearity molecular
 copper vanadium oxide clusters
;
_journal_issue                   1
_journal_name_full               'Chemical Science'
_journal_page_first              418
_journal_paper_doi               10.1039/c2sc20942j
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         '(C16 H36 N)4, (Cu6 V30 O86 N2), (C2 H3 N)6'
_chemical_formula_sum            'C76 H162 Cu6 N12 O88.66 V30'
_chemical_formula_weight         4561.64
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   20.411(3)
_cell_length_b                   20.411(3)
_cell_length_c                   40.340(5)
_cell_measurement_reflns_used    214
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.48
_cell_measurement_theta_min      6.12
_cell_volume                     14554(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            167266
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    2.084
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6348
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         19763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0751P)²+4.0292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                16489
_reflns_number_total             19763
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2sc20942j.txt
_cod_data_source_block           CS1029
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        14554(3)
_cod_original_sg_symbol_H-M      p_31_2_1
_cod_database_code               1514845
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C5 C 0.6017(5) 0.5498(4) 0.21448(15) 0.064(2) Uani 1 1 d . A .
C6 C 0.5658(7) 0.5615(6) 0.24430(17) 0.106(4) Uani 1 1 d . . .
C7 C 0.7487(4) 0.4492(4) 0.17144(15) 0.0545(17) Uani 1 1 d . A .
C8 C 0.7950(5) 0.4124(5) 0.1816(2) 0.082(3) Uani 1 1 d . . .
C9 C 0.3788(5) 0.2931(4) 0.10735(15) 0.063(2) Uani 1 1 d . . .
C10 C 0.3641(5) 0.3096(4) 0.14384(16) 0.066(2) Uani 1 1 d . . .
C11 C 0.3887(5) 0.3973(4) 0.14579(16) 0.069(2) Uani 1 1 d . . .
C12 C 0.3731(7) 0.4200(6) 0.17994(17) 0.097(3) Uani 1 1 d . . .
C13 C 0.4466(5) 0.2215(4) 0.11815(14) 0.0617(19) Uani 1 1 d . . .
C14 C 0.5222(5) 0.2738(5) 0.10181(17) 0.068(2) Uani 1 1 d . . .
C15 C 0.5899(7) 0.2682(7) 0.11796(18) 0.107(4) Uani 1 1 d . . .
C16 C 0.5892(9) 0.1944(8) 0.1131(3) 0.142(5) Uani 1 1 d . . .
C17 C 0.3088(4) 0.1552(4) 0.11996(17) 0.066(2) Uani 1 1 d . . .
C18 C 0.2292(7) 0.1411(5) 0.1071(2) 0.105(4) Uani 1 1 d . . .
C19 C 0.1663(6) 0.0799(7) 0.1288(3) 0.126(4) Uani 1 1 d . . .
C20 C 0.0858(9) 0.0602(10) 0.1180(4) 0.195(8) Uani 1 1 d . . .
C21 C 0.3725(5) 0.2083(4) 0.06440(15) 0.067(2) Uani 1 1 d . . .
C22 C 0.3762(5) 0.1350(5) 0.05400(18) 0.076(2) Uani 1 1 d . . .
C23 C 0.3801(7) 0.1377(6) 0.0147(2) 0.106(4) Uani 1 1 d . . .
C24 C 0.3751(7) 0.0645(6) 0.0022(2) 0.113(4) Uani 1 1 d . . .
C25 C 0.7152 0.0994 0.0012 0.099(3) Uiso 1 1 d . . .
C26 C 0.6719 0.1334 -0.0084 0.112(4) Uiso 1 1 d . . .
C27 C 0.5929 0.0813 -0.0108 0.141(5) Uiso 1 1 d . . .
C28 C 0.5499 0.0692 -0.0391 0.177(6) Uiso 1 1 d . . .
C29 C 0.8221 0.2221 0.0255 0.173(6) Uiso 1 1 d . . .
C30 C 0.8053 0.2039 0.0637 0.194(7) Uiso 1 1 d . . .
C31 C 0.8167 0.2711 0.0799 0.216(8) Uiso 1 1 d . . .
C32 C 0.8702 0.3233 0.0887 0.49(3) Uiso 1 1 d . . .
C33 C 0.8380 0.1961 -0.0331 0.133(4) Uiso 1 1 d . . .
C34 C 0.8187 0.1373 -0.0607 0.175(6) Uiso 1 1 d . . .
C35 C 0.8368 0.1006 0.0062 0.184(7) Uiso 1 1 d . . .
C36 C 1.0531 0.1505 0.0219 0.47(3) Uiso 1 1 d . . .
C37 C 0.8528 0.1900 -0.0952 0.248(10) Uiso 1 1 d . . .
C38 C 0.9372 0.2194 -0.0957 0.391(19) Uiso 1 1 d . . .
C39 C 0.9298 0.1550 0.0179 0.263(11) Uiso 1 1 d . . .
C40 C 0.9852 0.1171 0.0388 0.45(2) Uiso 1 1 d . . .
C41A C 0.7843(13) 0.6988(14) 0.1355(5) 0.056(5) Uiso 0.33 1 d P A 1
C42A C 0.8222(9) 0.7865(9) 0.1183(4) 0.022(3) Uiso 0.30 1 d P A 1
C41B C 0.8137(9) 0.6699(9) 0.1296(4) 0.088(4) Uiso 0.67 1 d P A 2
C42B C 0.8637(12) 0.7425(12) 0.1205(5) 0.025(5) Uiso 0.30 1 d P A 2
C42C C 0.8524(12) 0.7544(12) 0.1173(5) 0.047(6) Uiso 0.40 1 d P A 2
O46 O 0.8675(12) 0.6388(14) 0.1269(5) 0.078(7) Uani 0.25 1 d P A 2
Cu1A Cu 0.72618(4) 0.59703(5) 0.022174(16) 0.03643(19) Uani 0.50 1 d P A .
V4A V 0.72618(4) 0.59703(5) 0.022174(16) 0.03643(19) Uani 0.50 1 d P A .
Cu2 Cu 0.60630(4) 0.53237(4) 0.081043(13) 0.03031(15) Uani 1 1 d . A .
Cu3 Cu 0.65726(4) 0.52254(4) 0.147602(13) 0.03663(17) Uani 1 1 d . A .
N1 N 0.7575(3) 0.6404(3) 0.13773(13) 0.0523(14) Uani 1 1 d . . .
N2 N 0.6292(3) 0.5426(3) 0.19142(10) 0.0450(13) Uani 1 1 d . . .
N3 N 0.7153(3) 0.4775(3) 0.16504(11) 0.0457(12) Uani 1 1 d . . .
N4 N 0.7259(2) 0.4867(2) 0.95753(10) 0.0310(10) Uani 1 1 d . . .
N5 N 0.3752(4) 0.2185(4) 0.10285(14) 0.0685(17) Uani 1 1 d . . .
N6 N 0.8009(5) 0.1566(4) 0.0024(2) 0.114(3) Uani 1 1 d . . .
O1 O 0.7167(3) 0.6680(3) 0.05523(10) 0.0632(14) Uani 1 1 d . . .
O2 O 0.6323(2) 0.5115(2) 0.03795(7) 0.0314(8) Uani 1 1 d . . .
O3 O 0.6539(2) 0.3969(2) 0.04401(7) 0.0338(8) Uani 1 1 d . . .
O4 O 0.6619(2) 0.4893(2) 0.10190(7) 0.0384(9) Uani 1 1 d . . .
O5 O 0.5907(2) 0.5550(2) 0.12593(7) 0.0345(9) Uani 1 1 d . . .
O6 O 0.6195(2) 0.7063(2) 0.10556(7) 0.0332(8) Uani 1 1 d . . .
O7 O 0.5556(2) 0.5840(2) 0.06501(7) 0.0311(8) Uani 1 1 d . . .
O8 O 0.5476(2) 0.4430(2) -0.01801(7) 0.0326(8) Uani 1 1 d . . .
O9 O 0.4615(2) 0.5799(2) 0.11023(7) 0.0307(8) Uani 1 1 d . . .
O10 O 0.3633(2) 0.5488(2) 0.06898(8) 0.0336(8) Uani 1 1 d . . .
O11 O 0.3197(2) 0.6362(2) 0.08638(7) 0.0334(8) Uani 1 1 d . . .
O12 O 0.3497(2) 0.8056(2) 0.04259(8) 0.0401(9) Uani 1 1 d . . .
O13 O 0.3793(2) 0.7770(2) 0.10539(8) 0.0391(9) Uani 1 1 d . . .
O14 O 0.5643(2) 0.8016(2) 0.12589(8) 0.0407(9) Uani 1 1 d . . .
O15 O 0.6784(2) 0.7980(2) 0.05946(8) 0.0353(9) Uani 1 1 d . . .
O16 O 0.6427(2) 0.8898(2) 0.07675(8) 0.0402(9) Uani 1 1 d . . .
O17 O 0.4956(2) 0.9180(2) 0.03779(8) 0.0433(10) Uani 1 1 d . . .
O18 O 0.5233(3) 0.8914(2) 0.10078(8) 0.0450(10) Uani 1 1 d . . .
O20 O 0.6244(3) 1.0176(2) 0.07003(9) 0.0501(11) Uani 1 1 d . . .
O21 O 0.7125(2) 0.8548(2) 0.12856(8) 0.0449(10) Uani 1 1 d . . .
O22 O 0.4294(2) 0.6933(2) 0.13082(8) 0.0376(9) Uani 1 1 d . . .
O23 O 0.4593(2) 0.8293(2) 0.16012(8) 0.0404(9) Uani 1 1 d . . .
O24 O 0.2357(2) 0.7125(3) 0.08178(9) 0.0489(11) Uani 1 1 d . . .
O25 O 0.2154(2) 0.5046(2) 0.05038(9) 0.0437(10) Uani 1 1 d . . .
O26 O 0.3238(2) 0.5481(2) 0.13902(8) 0.0417(9) Uani 1 1 d . . .
O27 O 0.4252(2) 0.4539(2) 0.06882(8) 0.0348(8) Uani 1 1 d . . .
O28 O 0.5552(2) 0.6410(2) 0.16479(8) 0.0375(9) Uani 1 1 d . . .
O29 O 0.7788(2) 0.5546(2) 0.04978(7) 0.0348(8) Uani 1 1 d . . .
O30 O 0.8277(2) 0.6524(2) 0.00508(8) 0.0362(8) Uani 1 1 d . . .
O31 O 0.9145(2) 0.6181(2) -0.02122(8) 0.0420(10) Uani 1 1 d . . .
O32 O 0.7681(2) 0.9413(2) 0.03253(10) 0.0472(10) Uani 1 1 d . . .
O33 O 0.8698(2) 0.5048(3) 0.02053(8) 0.0451(10) Uani 1 1 d . . .
O34 O 0.7615(2) 0.3661(2) 0.01533(8) 0.0405(9) Uani 1 1 d . . .
O35 O 0.5788(2) 0.3353(2) -0.00568(8) 0.0317(8) Uani 1 1 d . . .
O36 O 0.2933(2) 0.6603(2) 0.03111(8) 0.0367(9) Uani 1 1 d . . .
O37 O 0.6310(2) 0.2504(2) 0.03544(9) 0.0453(10) Uani 1 1 d . . .
O38 O 0.3964(3) 0.9116(3) -0.00674(9) 0.0532(11) Uani 1 1 d . . .
O39 O 0.9381(2) 0.6425(3) 0.04730(9) 0.0473(10) Uani 1 1 d . . .
O40 O 0.7649(2) 0.4437(2) 0.09246(9) 0.0476(10) Uani 1 1 d . . .
O41 O 0.5061(2) 0.3772(2) 0.04160(8) 0.0371(9) Uani 1 1 d . . .
O42 O 0.6192(2) 0.6886(2) 0.01298(8) 0.0384(9) Uani 1 1 d . . .
O43 O 0.7129(2) 0.4828(2) 0.98880(8) 0.0382(9) Uani 1 1 d . . .
O44 O 0.6901(2) 0.5047(2) 0.93802(8) 0.0355(9) Uani 1 1 d . . .
O45 O 0.7738(2) 0.4700(2) 0.94681(9) 0.0424(9) Uani 1 1 d . . .
V1 V 0.57967(5) 0.41897(5) 0.018636(18) 0.0301(2) Uani 1 1 d . . .
V2 V 0.71537(6) 0.47124(6) 0.072538(19) 0.0350(2) Uani 1 1 d . A .
V3 V 0.55699(5) 0.61981(5) 0.127058(18) 0.0308(2) Uani 1 1 d . A .
V4B V 0.63100(5) 0.68993(5) 0.056625(16) 0.03796(19) Uani 0.50 1 d P A .
Cu1B Cu 0.63100(5) 0.68993(5) 0.056625(16) 0.03796(19) Uani 0.50 1 d P A .
V5 V 0.45319(5) 0.54104(5) 0.062118(18) 0.0290(2) Uani 1 1 d . A .
V6 V 0.38126(5) 0.60620(5) 0.112036(18) 0.0321(2) Uani 1 1 d . A .
V7 V 0.29890(5) 0.57559(6) 0.04791(2) 0.0337(2) Uani 1 1 d . A .
V8 V 0.31672(6) 0.72747(6) 0.06940(2) 0.0369(2) Uani 1 1 d . A .
V9 V 0.46677(6) 0.80061(6) 0.12429(2) 0.0354(2) Uani 1 1 d . A .
V10 V 0.64094(6) 0.81183(5) 0.10442(2) 0.0354(2) Uani 1 1 d . A .
V11 V 0.57584(6) 0.92818(6) 0.06386(2) 0.0411(2) Uani 1 1 d . A .
V12 V 0.87188(6) 0.58953(6) 0.02276(2) 0.0380(2) Uani 1 1 d . A .
V13 V 0.68153(6) 0.87562(5) 0.03542(2) 0.0367(2) Uani 1 1 d . A .
V14 V 0.42476(6) 0.85780(6) 0.00918(2) 0.0422(2) Uani 1 1 d . A .
V15 V 0.66552(6) 0.32650(5) 0.014339(19) 0.0348(2) Uani 1 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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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
N2 C5 C6 178.1(7) . .
N3 C7 C8 177.5(7) . .
N5 C9 C10 114.5(5) . .
C9 C10 C11 107.4(6) . .
C12 C11 C10 112.6(6) . .
C14 C13 N5 117.3(5) . .
C13 C14 C15 112.8(6) . .
C16 C15 C14 116.4(10) . .
N5 C17 C18 114.2(6) . .
C19 C18 C17 109.0(8) . .
C18 C19 C20 113.5(12) . .
N5 C21 C22 111.8(6) . .
C23 C22 C21 104.8(6) . .
C24 C23 C22 108.5(8) . .
C26 C25 N6 112.6(3) . .
C25 C26 C27 113.7 . .
C28 C27 C26 124.704(3) . .
N6 C29 C30 117.6(3) . .
C31 C30 C29 107.927(5) . .
C32 C31 C30 131.338(1) . .
C34 C33 N6 112.0(3) . .
C33 C34 C37 103.761(9) . .
N6 C35 C39 108.0(3) . .
C38 C37 C34 106.844(2) . .
C35 C39 C40 124.111(1) . .
C36 C40 C39 103.825(6) . .
N1 C41A C42A 160.8(19) . .
N1 C41B C42B 136.1(17) . .
N1 C41B O46 126.4(17) . .
C42B C41B O46 97.4(17) . .
N1 C41B C42C 122.4(15) . .
C42B C41B C42C 14.7(12) . .
O46 C41B C42C 111.2(16) . .
O42 Cu1A O30 92.25(16) 4 .
O42 Cu1A O2 97.65(16) 4 .
O30 Cu1A O2 158.92(16) . .
O42 Cu1A O29 160.15(15) 4 .
O30 Cu1A O29 78.59(15) . .
O2 Cu1A O29 86.06(15) . .
O42 Cu1A O1 97.73(17) 4 .
O30 Cu1A O1 105.81(17) . .
O2 Cu1A O1 91.30(16) . .
O29 Cu1A O1 101.69(16) . .
O42 Cu1A V12 125.08(12) 4 .
O30 Cu1A V12 40.78(11) . .
O2 Cu1A V12 119.99(11) . .
O29 Cu1A V12 39.97(10) . .
O1 Cu1A V12 117.96(14) . .
O7 Cu2 O2 95.80(14) . .
O7 Cu2 O5 89.23(14) . .
O2 Cu2 O5 173.75(15) . .
O7 Cu2 O4 172.68(14) . .
O2 Cu2 O4 90.17(14) . .
O5 Cu2 O4 84.55(14) . .
O7 Cu2 Cu3 130.90(9) . .
O2 Cu2 Cu3 131.84(11) . .
O5 Cu2 Cu3 42.49(10) . .
O4 Cu2 Cu3 42.41(10) . .
O7 Cu2 V2 152.26(10) . .
O2 Cu2 V2 58.19(10) . .
O5 Cu2 V2 116.17(11) . .
O4 Cu2 V2 32.49(10) . .
Cu3 Cu2 V2 73.69(2) . .
O7 Cu2 V3 57.44(9) . .
O2 Cu2 V3 151.65(10) . .
O5 Cu2 V3 32.34(11) . .
O4 Cu2 V3 115.90(10) . .
Cu3 Cu2 V3 73.50(2) . .
V2 Cu2 V3 144.99(3) . .
N3 Cu3 N2 94.7(2) . .
N3 Cu3 O4 91.72(17) . .
N2 Cu3 O4 167.7(2) . .
N3 Cu3 O5 171.76(19) . .
N2 Cu3 O5 90.44(17) . .
O4 Cu3 O5 82.07(14) . .
N3 Cu3 N1 97.1(2) . .
N2 Cu3 N1 98.0(2) . .
O4 Cu3 N1 91.57(18) . .
O5 Cu3 N1 88.53(18) . .
N3 Cu3 Cu2 133.01(14) . .
N2 Cu3 Cu2 131.45(15) . .
O4 Cu3 Cu2 41.30(11) . .
O5 Cu3 Cu2 41.11(9) . .
N1 Cu3 Cu2 85.97(13) . .
C41A N1 C41B 61.0(13) . .
C41A N1 Cu3 154.8(14) . .
C41B N1 Cu3 144.0(10) . .
C5 N2 Cu3 168.9(6) . .
C7 N3 Cu3 172.1(5) . .
O44 N4 O45 120.7(4) . .
O44 N4 O43 120.3(4) . .
O45 N4 O43 119.0(4) . .
C17 N5 C9 112.6(6) . .
C17 N5 C13 106.2(6) . .
C9 N5 C13 110.1(6) . .
C17 N5 C21 112.8(6) . .
C9 N5 C21 103.6(5) . .
C13 N5 C21 111.7(6) . .
C29 N6 C25 113.9(6) . .
C29 N6 C33 104.3(4) . .
C25 N6 C33 114.7(6) . .
C29 N6 C35 121.9(6) . .
C25 N6 C35 101.9(4) . .
C33 N6 C35 99.7(5) . .
V4B O1 Cu1A 125.1(2) . .
V1 O2 Cu2 122.11(19) . .
V1 O2 Cu1A 126.75(17) . .
Cu2 O2 Cu1A 110.73(17) . .
V2 O3 V15 135.1(2) . .
V2 O3 V1 114.19(18) . .
V15 O3 V1 103.15(15) . .
V2 O4 Cu2 111.44(16) . .
V2 O4 Cu3 146.4(2) . .
Cu2 O4 Cu3 96.29(16) . .
V3 O5 Cu2 111.96(17) . .
V3 O5 Cu3 145.4(2) . .
Cu2 O5 Cu3 96.40(15) . .
V3 O6 V10 137.96(19) . .
V3 O6 V4B 112.96(17) . .
V10 O6 V4B 100.10(15) . .
V5 O7 Cu2 124.06(19) . .
V5 O7 V4B 126.88(19) . .
Cu2 O7 V4B 108.84(18) . .
V1 O8 V5 155.3(2) . 4
V3 O9 V6 135.56(19) . .
V3 O9 V5 112.57(16) . .
V6 O9 V5 102.71(15) . .
V7 O10 V5 142.61(18) . .
V7 O10 V6 99.86(16) . .
V5 O10 V6 105.38(16) . .
V7 O11 V6 101.49(17) . .
V7 O11 V8 102.98(15) . .
V6 O11 V8 142.5(2) . .
V8 O12 V14 140.8(2) . .
V9 O13 V8 143.7(2) . .
V10 O14 V9 147.0(2) . .
V13 O15 V4B 138.0(2) . .
V13 O15 V10 101.81(17) . .
V4B O15 V10 101.75(16) . .
V13 O16 V10 102.49(18) . .
V13 O16 V11 104.57(17) . .
V10 O16 V11 139.1(2) . .
V14 O17 V11 143.8(2) . .
V11 O18 V9 141.9(2) . .
V6 O22 V9 143.7(2) . .
V2 O29 V12 136.8(2) . .
V2 O29 Cu1A 113.77(19) . .
V12 O29 Cu1A 99.31(15) . .
V13 O30 Cu1A 138.5(2) 4 .
V13 O30 V12 100.54(16) 4 .
Cu1A O30 V12 101.00(17) . .
V13 O31 V12 101.70(17) 4 .
V13 O31 V11 103.20(17) 4 4
V12 O31 V11 142.8(2) . 4
V12 O33 V14 144.3(2) . 4
V15 O34 V14 146.3(2) . 4
V7 O35 V1 142.65(19) 4 .
V7 O35 V15 100.82(16) 4 .
V1 O35 V15 104.42(15) . .
V7 O36 V15 101.98(16) . 4
V7 O36 V8 104.43(16) . .
V15 O36 V8 138.6(2) 4 .
V4B O42 V4A 147.9(2) . 4
V4B O42 Cu1A 147.9(2) . 4
V4A O42 Cu1A 0.00(6) 4 4
O41 V1 O8 104.51(18) . .
O41 V1 O2 102.42(17) . .
O8 V1 O2 100.23(16) . .
O41 V1 O35 103.21(18) . .
O8 V1 O35 88.84(15) . .
O2 V1 O35 149.63(16) . .
O41 V1 O3 101.15(16) . .
O8 V1 O3 152.32(15) . .
O2 V1 O3 84.06(15) . .
O35 V1 O3 75.25(14) . .
O40 V2 O4 107.56(17) . .
O40 V2 O29 107.9(2) . .
O4 V2 O29 111.91(17) . .
O40 V2 O3 108.62(19) . .
O4 V2 O3 110.95(17) . .
O29 V2 O3 109.76(15) . .
O40 V2 Cu2 143.39(14) . .
O4 V2 Cu2 36.07(11) . .
O29 V2 Cu2 89.88(12) . .
O3 V2 Cu2 94.12(12) . .
O28 V3 O5 107.36(17) . .
O28 V3 O6 107.25(18) . .
O5 V3 O6 111.71(17) . .
O28 V3 O9 108.25(17) . .
O5 V3 O9 112.55(17) . .
O6 V3 O9 109.49(16) . .
O28 V3 Cu2 142.76(14) . .
O5 V3 Cu2 35.71(10) . .
O6 V3 Cu2 90.04(11) . .
O9 V3 Cu2 95.89(10) . .
O42 V4B O15 93.62(16) . .
O42 V4B O7 97.41(16) . .
O15 V4B O7 157.77(15) . .
O42 V4B O1 95.46(17) . .
O15 V4B O1 105.27(17) . .
O7 V4B O1 92.85(17) . .
O42 V4B O6 159.84(17) . .
O15 V4B O6 77.70(14) . .
O7 V4B O6 85.52(14) . .
O1 V4B O6 104.34(16) . .
O42 V4B V10 126.02(13) . .
O15 V4B V10 40.57(10) . .
O7 V4B V10 118.88(10) . .
O1 V4B V10 119.02(13) . .
O6 V4B V10 39.21(10) . .
O27 V5 O8 105.03(17) . 4
O27 V5 O7 102.22(18) . .
O8 V5 O7 100.07(15) 4 .
O27 V5 O10 103.88(18) . .
O8 V5 O10 89.18(15) 4 .
O7 V5 O10 148.92(16) . .
O27 V5 O9 100.54(15) . .
O8 V5 O9 152.40(16) 4 .
O7 V5 O9 84.33(14) . .
O10 V5 O9 74.60(14) . .
O26 V6 O22 107.09(18) . .
O26 V6 O11 104.13(18) . .
O22 V6 O11 91.92(17) . .
O26 V6 O9 102.99(18) . .
O22 V6 O9 100.18(17) . .
O11 V6 O9 145.45(13) . .
O26 V6 O10 107.48(18) . .
O22 V6 O10 145.28(16) . .
O11 V6 O10 76.57(14) . .
O9 V6 O10 75.15(14) . .
O26 V6 V7 107.86(15) . .
O22 V6 V7 124.80(12) . .
O11 V6 V7 38.62(10) . .
O9 V6 V7 111.78(10) . .
O10 V6 V7 38.08(10) . .
O25 V7 O35 108.56(18) . 4
O25 V7 O10 107.18(19) . .
O35 V7 O10 95.77(15) 4 .
O25 V7 O11 109.28(18) . .
O35 V7 O11 141.02(16) 4 .
O10 V7 O11 81.80(15) . .
O25 V7 O36 108.85(19) . .
O35 V7 O36 81.15(15) 4 .
O10 V7 O36 142.87(17) . .
O11 V7 O36 78.20(15) . .
O25 V7 V6 111.80(14) . .
O35 V7 V6 128.26(11) 4 .
O10 V7 V6 42.06(10) . .
O11 V7 V6 39.89(11) . .
O36 V7 V6 113.64(11) . .
O25 V7 V15 113.41(15) . 4
O35 V7 V15 41.88(11) 4 4
O10 V7 V15 128.24(11) . 4
O11 V7 V15 112.01(11) . 4
O36 V7 V15 39.33(10) . 4
V6 V7 V15 133.40(4) . 4
O25 V7 V8 115.71(15) . .
O35 V7 V8 112.56(12) 4 .
O10 V7 V8 115.12(12) . .
O11 V7 V8 39.90(11) . .
O36 V7 V8 38.32(10) . .
V6 V7 V8 76.86(3) . .
V15 V7 V8 74.09(3) 4 .
O24 V8 O12 104.8(2) . .
O24 V8 O13 102.85(18) . .
O12 V8 O13 98.00(18) . .
O24 V8 O36 104.14(19) . .
O12 V8 O36 89.91(16) . .
O13 V8 O36 148.84(16) . .
O24 V8 O11 102.87(19) . .
O12 V8 O11 150.80(16) . .
O13 V8 O11 84.71(15) . .
O36 V8 O11 74.36(14) . .
O24 V8 V7 107.81(17) . .
O12 V8 V7 122.82(12) . .
O13 V8 V7 118.23(12) . .
O36 V8 V7 37.25(11) . .
O11 V8 V7 37.13(9) . .
O23 V9 O13 102.79(18) . .
O23 V9 O18 102.68(18) . .
O13 V9 O18 95.12(18) . .
O23 V9 O22 103.60(17) . .
O13 V9 O22 88.70(17) . .
O18 V9 O22 151.88(16) . .
O23 V9 O14 104.27(18) . .
O13 V9 O14 152.52(16) . .
O18 V9 O14 83.59(18) . .
O22 V9 O14 80.42(16) . .
O21 V10 O14 106.71(18) . .
O21 V10 O16 105.31(19) . .
O14 V10 O16 91.88(18) . .
O21 V10 O6 103.12(19) . .
O14 V10 O6 99.50(17) . .
O16 V10 O6 144.76(14) . .
O21 V10 O15 108.29(18) . .
O14 V10 O15 144.78(17) . .
O16 V10 O15 75.29(15) . .
O6 V10 O15 76.33(14) . .
O21 V10 V13 110.30(14) . .
O14 V10 V13 124.03(13) . .
O16 V10 V13 38.75(10) . .
O6 V10 V13 110.91(10) . .
O15 V10 V13 36.56(11) . .
O21 V10 V4B 119.82(16) . .
O14 V10 V4B 122.23(14) . .
O16 V10 V4B 105.74(10) . .
O6 V10 V4B 40.68(9) . .
O15 V10 V4B 37.68(11) . .
V13 V10 V4B 70.27(3) . .
O20 V11 O18 104.55(19) . .
O20 V11 O17 102.9(2) . .
O18 V11 O17 96.59(19) . .
O20 V11 O16 104.9(2) . .
O18 V11 O16 90.15(17) . .
O17 V11 O16 148.72(16) . .
O20 V11 O31 103.17(18) . 4
O18 V11 O31 151.05(17) . 4
O17 V11 O31 85.20(16) . 4
O16 V11 O31 74.75(15) . 4
O20 V11 V13 108.23(16) . .
O18 V11 V13 123.31(13) . .
O17 V11 V13 118.74(11) . .
O16 V11 V13 37.43(10) . .
O31 V11 V13 37.33(11) 4 .
O39 V12 O33 107.6(2) . .
O39 V12 O31 105.42(19) . .
O33 V12 O31 92.09(18) . .
O39 V12 O29 103.79(17) . .
O33 V12 O29 97.49(18) . .
O31 V12 O29 144.75(15) . .
O39 V12 O30 106.60(19) . .
O33 V12 O30 145.67(17) . .
O31 V12 O30 76.24(15) . .
O29 V12 O30 76.85(15) . .
O39 V12 V13 108.52(17) . 4
O33 V12 V13 125.09(12) . 4
O31 V12 V13 38.91(12) . 4
O29 V12 V13 112.11(11) . 4
O30 V12 V13 37.42(10) . 4
O39 V12 Cu1A 119.39(15) . .
O33 V12 Cu1A 121.21(15) . .
O31 V12 Cu1A 106.28(12) . .
O29 V12 Cu1A 40.72(10) . .
O30 V12 Cu1A 38.21(10) . .
V13 V12 Cu1A 71.42(3) 4 .
O32 V13 O15 108.1(2) . .
O32 V13 O30 107.93(18) . 4
O15 V13 O30 98.48(16) . 4
O32 V13 O31 108.9(2) . 4
O15 V13 O31 141.16(17) . 4
O30 V13 O31 81.33(16) 4 4
O32 V13 O16 107.54(19) . .
O15 V13 O16 80.35(15) . .
O30 V13 O16 142.95(18) 4 .
O31 V13 O16 77.47(16) 4 .
O32 V13 V12 112.39(16) . 4
O15 V13 V12 130.18(12) . 4
O30 V13 V12 42.04(12) 4 4
O31 V13 V12 39.38(11) 4 4
O16 V13 V12 112.56(13) . 4
O32 V13 V10 112.31(15) . .
O15 V13 V10 41.62(10) . .
O30 V13 V10 130.10(12) 4 .
O31 V13 V10 111.07(11) 4 .
O16 V13 V10 38.76(12) . .
V12 V13 V10 133.11(4) 4 .
O32 V13 V11 114.10(15) . .
O15 V13 V11 112.17(11) . .
O30 V13 V11 114.84(12) 4 .
O31 V13 V11 39.47(10) 4 .
O16 V13 V11 38.00(12) . .
V12 V13 V11 76.10(4) 4 .
V10 V13 V11 73.51(3) . .
O38 V14 O17 103.5(2) . .
O38 V14 O12 101.6(2) . .
O17 V14 O12 94.31(17) . .
O38 V14 O33 103.5(2) . 4
O17 V14 O33 88.38(18) . 4
O12 V14 O33 153.39(17) . 4
O38 V14 O34 103.5(2) . 4
O17 V14 O34 152.89(17) . 4
O12 V14 O34 83.14(16) . 4
O33 V14 O34 82.54(17) 4 4
O37 V15 O34 107.0(2) . .
O37 V15 O36 104.13(18) . 4
O34 V15 O36 92.14(16) . 4
O37 V15 O3 103.32(17) . .
O34 V15 O3 99.70(17) . .
O36 V15 O3 145.31(15) 4 .
O37 V15 O35 108.57(19) . .
O34 V15 O35 144.25(17) . .
O36 V15 O35 75.96(14) 4 .
O3 V15 O35 75.49(14) . .
O37 V15 V7 109.52(16) . 4
O34 V15 V7 124.05(12) . 4
O36 V15 V7 38.70(11) 4 4
O3 V15 V7 111.11(11) . 4
O35 V15 V7 37.30(9) . 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C5 N2 1.133(8) .
C5 C6 1.490(10) .
C7 N3 1.123(8) .
C7 C8 1.527(11) .
C9 N5 1.499(9) .
C9 C10 1.573(9) .
C10 C11 1.599(10) .
C11 C12 1.537(9) .
C13 C14 1.519(11) .
C13 N5 1.554(10) .
C14 C15 1.584(13) .
C15 C16 1.513(15) .
C17 N5 1.494(9) .
C17 C18 1.588(14) .
C18 C19 1.538(13) .
C19 C20 1.55(2) .
C21 N5 1.562(8) .
C21 C22 1.592(11) .
C22 C23 1.585(11) .
C23 C24 1.532(13) .
C25 C26 1.42300(16) .
C25 N6 1.545(8) .
C26 C27 1.42368(17) .
C27 C28 1.38394(13) .
C29 N6 1.504(9) .
C29 C30 1.58356(19) .
C30 C31 1.43034(14) .
C31 C32 1.13655(13) .
C33 C34 1.53803(13) .
C33 N6 1.629(9) .
C34 C37 1.68126(16) .
C35 N6 1.644(8) .
C35 C39 1.71795(19) .
C36 C40 1.37975(13) .
C37 C38 1.51500(18) .
C39 C40 1.86209(18) .
C41A N1 1.04(2) .
C41A C42A 1.70(3) .
C41B N1 1.045(16) .
C41B C42B 1.36(3) .
C41B O46 1.52(2) .
C41B C42C 1.58(3) .
Cu1A O42 1.775(4) 4
Cu1A O30 1.924(4) .
Cu1A O2 1.943(4) .
Cu1A O29 2.019(3) .
Cu1A O1 2.047(5) .
Cu1A V12 3.0534(13) .
Cu2 O7 1.921(3) .
Cu2 O2 1.926(3) .
Cu2 O5 1.933(3) .
Cu2 O4 1.940(4) .
Cu2 Cu3 2.9223(8) .
Cu2 V2 3.0675(12) .
Cu2 V3 3.0724(10) .
Cu3 N3 1.958(5) .
Cu3 N2 1.963(4) .
Cu3 O4 1.983(3) .
Cu3 O5 1.986(4) .
Cu3 N1 2.282(5) .
N4 O44 1.247(5) .
N4 O45 1.262(6) .
N4 O43 1.283(5) .
O1 V4B 2.013(6) .
O2 V1 1.817(4) .
O3 V2 1.816(4) .
O3 V15 1.974(3) .
O3 V1 2.056(4) .
O4 V2 1.770(4) .
O5 V3 1.772(4) .
O6 V3 1.801(4) .
O6 V10 1.973(4) .
O6 V4B 2.035(3) .
O7 V5 1.822(4) .
O7 V4B 1.956(4) .
O8 V1 1.782(3) .
O8 V5 1.804(3) 4
O9 V3 1.827(4) .
O9 V6 1.963(4) .
O9 V5 2.071(3) .
O10 V7 1.863(4) .
O10 V5 1.938(4) .
O10 V6 2.024(3) .
O11 V7 1.896(3) .
O11 V6 1.948(4) .
O11 V8 2.015(4) .
O12 V8 1.758(4) .
O12 V14 1.915(4) .
O13 V9 1.773(4) .
O13 V8 1.863(4) .
O14 V10 1.707(4) .
O14 V9 1.981(4) .
O15 V13 1.831(4) .
O15 V4B 1.919(4) .
O15 V10 2.041(3) .
O16 V13 1.929(3) .
O16 V10 1.929(4) .
O16 V11 1.954(4) .
O17 V14 1.776(4) .
O17 V11 1.869(4) .
O18 V11 1.768(4) .
O18 V9 1.878(4) .
O20 V11 1.601(4) .
O21 V10 1.603(4) .
O22 V6 1.719(4) .
O22 V9 1.943(4) .
O23 V9 1.595(3) .
O24 V8 1.604(4) .
O25 V7 1.596(4) .
O26 V6 1.605(4) .
O27 V5 1.595(4) .
O28 V3 1.587(3) .
O29 V2 1.792(4) .
O29 V12 1.988(4) .
O30 V13 1.844(3) 4
O30 V12 2.032(4) .
O31 V13 1.913(4) 4
O31 V12 1.933(4) .
O31 V11 2.005(4) 4
O32 V13 1.602(4) .
O33 V12 1.712(5) .
O33 V14 1.940(4) 4
O34 V15 1.705(4) .
O34 V14 1.980(4) 4
O35 V7 1.847(3) 4
O35 V1 1.961(3) .
O35 V15 2.034(4) .
O36 V7 1.913(4) .
O36 V15 1.939(3) 4
O36 V8 1.959(3) .
O37 V15 1.594(4) .
O38 V14 1.607(4) .
O39 V12 1.586(4) .
O40 V2 1.598(4) .
O41 V1 1.600(4) .
O42 V4B 1.775(3) .
O42 V4A 1.775(4) 4
O42 Cu1A 1.775(4) 4
V4B V10 3.0731(12) .
V5 O8 1.804(3) 4
V6 V7 2.9762(12) .
V7 O35 1.847(3) 4
V7 V15 2.9931(12) 4
V7 V8 3.0605(14) .
V10 V13 3.0083(13) .
V11 O31 2.005(4) 4
V11 V13 3.0716(14) .
V12 V13 2.9827(14) 4
V13 O30 1.844(3) 4
V13 O31 1.913(4) 4
V13 V12 2.9827(14) 4
V14 O33 1.940(4) 4
V14 O34 1.980(4) 4
V15 O36 1.939(3) 4
V15 V7 2.9931(12) 4
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 -0.008 0.983 0.027 4131 538 ' '
