#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/46/7214604.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_7214604
loop_
_publ_author_name
'Wang, Jing'
'Näther, Christian'
'Speldrich, Manfred'
'Kögerler, Paul'
'Bensch, Wolfgang'
_publ_section_title
;
 Chain and layer networks of germanato-polyoxovanadates
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10238
_journal_paper_doi               10.1039/c3ce41512k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         C42H133N28Mn5V15Ge6O50.5
_chemical_formula_sum            'C36 H115 Ge6 Mn5 N24 O50.5 V15'
_chemical_formula_weight         3313.03
_chemical_name_common
'[[{Mn(C6N4H18)(C6N4H20)}{Mn(C6N4H18)}4V15Ge6O48(0.5H2O)]*(C6N4H18)*2H2O'
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9927(4)
_cell_length_b                   24.6112(5)
_cell_length_c                   30.6670(6)
_cell_measurement_reflns_used    19076
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      1.51
_cell_volume                     11315.8(4)
_computing_cell_refinement       'STOE-IPDS Program Package'
_computing_data_collection       'STOE-IPDS Program Package'
_computing_data_reduction        'STOE-IPDS Program Package'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe Imaging Plate Diffraction System'
_diffrn_measurement_method       'φ 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  0.0986
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            92172
_diffrn_reflns_theta_full        24.76
_diffrn_reflns_theta_max         24.76
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.357
_exptl_absorpt_correction_T_max  0.7192
_exptl_absorpt_correction_T_min  0.5192
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape (STOE & CIE, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.95
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             6260
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1177
_refine_ls_number_reflns         19076
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0667
_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)+(0.0595P)²+40.9234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                16246
_reflns_number_total             19076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41512k.txt
_cod_data_source_block           jwang378
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_original_formula_sum        'C36 H115 Ge6 Mn5 N24 O50.50 V15'
_cod_database_code               7214604
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
Ge1 Ge 0.52181(8) 0.42207(5) 0.33955(4) 0.0481(3) Uani 1 1 d .
Ge2 Ge 0.85099(8) 0.63960(4) 0.24433(4) 0.0449(3) Uani 1 1 d .
Ge3 Ge 0.77059(8) 0.28018(4) 0.20817(4) 0.0452(3) Uani 1 1 d .
Ge4 Ge 0.95738(8) 0.32571(4) 0.22164(4) 0.0453(3) Uani 1 1 d .
Ge5 Ge 0.91450(8) 0.58037(5) 0.16385(4) 0.0460(3) Uani 1 1 d .
Ge6 Ge 0.47121(8) 0.52072(5) 0.28827(4) 0.0459(3) Uani 1 1 d .
V1 V 0.95694(13) 0.42157(8) 0.30184(6) 0.0474(4) Uani 1 1 d .
V2 V 0.64438(13) 0.60271(7) 0.27167(6) 0.0457(4) Uani 1 1 d .
V3 V 0.74126(13) 0.41815(7) 0.36049(6) 0.0444(4) Uani 1 1 d .
V4 V 0.50402(13) 0.40200(7) 0.22917(6) 0.0462(4) Uani 1 1 d .
V5 V 0.76171(13) 0.49217(7) 0.12652(6) 0.0429(4) Uani 1 1 d .
V6 V 0.62491(13) 0.32653(7) 0.28063(7) 0.0459(4) Uani 1 1 d .
V7 V 0.84555(13) 0.55110(7) 0.33052(6) 0.0469(4) Uani 1 1 d .
V8 V 0.81772(13) 0.33129(7) 0.31055(6) 0.0455(4) Uani 1 1 d .
V9 V 0.98656(13) 0.52641(7) 0.26086(7) 0.0476(5) Uani 1 1 d .
V10 V 0.97622(13) 0.45133(7) 0.18247(7) 0.0466(4) Uani 1 1 d .
V11 V 0.66179(14) 0.53198(7) 0.35161(6) 0.0469(4) Uani 1 1 d .
V12 V 0.63268(13) 0.37243(7) 0.16376(6) 0.0447(4) Uani 1 1 d .
V13 V 0.82991(13) 0.38547(7) 0.13961(6) 0.0450(4) Uani 1 1 d .
V14 V 0.54802(13) 0.51057(7) 0.18609(6) 0.0434(4) Uani 1 1 d .
V15 V 0.68623(13) 0.59028(7) 0.17528(6) 0.0441(4) Uani 1 1 d .
O1 O 0.7298(5) 0.5807(3) 0.3147(2) 0.0507(18) Uani 1 1 d .
O2 O 1.0862(6) 0.5480(4) 0.2725(3) 0.066(2) Uani 1 1 d .
O3 O 0.9755(6) 0.5924(4) 0.1173(3) 0.070(2) Uani 1 1 d .
O4 O 1.0676(6) 0.4457(3) 0.1567(3) 0.067(2) Uani 1 1 d .
O5 O 0.5716(5) 0.5496(3) 0.3059(2) 0.0489(18) Uani 1 1 d .
O6 O 0.7456(5) 0.4010(3) 0.4097(2) 0.0519(19) Uani 1 1 d .
O7 O 0.9250(5) 0.3494(3) 0.2729(3) 0.0524(19) Uani 1 1 d .
O8 O 1.0432(5) 0.4097(3) 0.3315(3) 0.063(2) Uani 1 1 d .
O9 O 0.8872(5) 0.5850(3) 0.3697(3) 0.055(2) Uani 1 1 d .
O10 O 0.4825(6) 0.3830(4) 0.3819(3) 0.067(2) Uani 1 1 d .
O11 O 0.3876(6) 0.5656(3) 0.2809(3) 0.066(2) Uani 1 1 d .
O12 O 0.9917(5) 0.4503(3) 0.2446(3) 0.0514(19) Uani 1 1 d .
O13 O 0.9642(5) 0.5304(3) 0.1972(3) 0.0513(19) Uani 1 1 d .
O14 O 0.6357(6) 0.5587(3) 0.3968(3) 0.060(2) Uani 1 1 d .
O15 O 0.8984(5) 0.5874(3) 0.2756(3) 0.053(2) Uani 1 1 d .
O16 O 0.8485(6) 0.2816(3) 0.3417(3) 0.063(2) Uani 1 1 d .
O17 O 0.4630(5) 0.5306(3) 0.1596(3) 0.055(2) Uani 1 1 d .
O18 O 0.8042(5) 0.5616(3) 0.1536(2) 0.0485(18) Uani 1 1 d .
O19 O 0.7193(5) 0.2211(3) 0.1942(3) 0.055(2) Uani 1 1 d .
O20 O 0.8874(5) 0.2703(3) 0.2092(3) 0.0486(18) Uani 1 1 d .
O21 O 0.6041(6) 0.6615(3) 0.2832(3) 0.060(2) Uani 1 1 d .
O22 O 0.6226(5) 0.4549(3) 0.3515(3) 0.0514(19) Uani 1 1 d .
O23 O 0.5781(6) 0.2715(3) 0.2962(3) 0.062(2) Uani 1 1 d .
O24 O 0.5829(6) 0.3396(3) 0.1264(3) 0.057(2) Uani 1 1 d .
O25 O 0.8552(6) 0.3583(4) 0.0944(3) 0.062(2) Uani 1 1 d .
O26 O 0.6997(5) 0.3574(3) 0.3255(2) 0.0511(19) Uani 1 1 d .
O27 O 0.7456(5) 0.3040(3) 0.2605(3) 0.0496(19) Uani 1 1 d .
O28 O 0.5958(5) 0.5724(3) 0.2182(3) 0.0471(18) Uani 1 1 d .
O29 O 0.4439(5) 0.4727(3) 0.3297(2) 0.0466(18) Uani 1 1 d .
O30 O 0.8738(5) 0.4587(3) 0.1435(2) 0.0453(17) Uani 1 1 d .
O31 O 0.9104(5) 0.6400(3) 0.1949(3) 0.0461(18) Uani 1 1 d .
O32 O 0.7613(5) 0.5004(3) 0.0747(2) 0.0487(18) Uani 1 1 d .
O33 O 0.4064(5) 0.3785(3) 0.2171(3) 0.058(2) Uani 1 1 d .
O34 O 0.7722(5) 0.4946(3) 0.3564(2) 0.0502(18) Uani 1 1 d .
O35 O 0.8535(5) 0.4002(3) 0.3338(2) 0.0486(18) Uani 1 1 d .
O36 O 0.5942(5) 0.3465(3) 0.2208(2) 0.0525(19) Uani 1 1 d .
O37 O 0.8496(5) 0.7040(3) 0.2650(3) 0.0504(19) Uani 1 1 d .
O38 O 0.4968(5) 0.4818(3) 0.2422(2) 0.0500(18) Uani 1 1 d .
O39 O 0.5588(5) 0.4325(3) 0.1786(2) 0.0487(18) Uani 1 1 d .
O40 O 0.9281(5) 0.4975(3) 0.3101(3) 0.0506(19) Uani 1 1 d .
O41 O 0.7517(5) 0.3348(3) 0.1723(2) 0.0475(18) Uani 1 1 d .
O42 O 1.0653(5) 0.3041(3) 0.2182(3) 0.0483(18) Uani 1 1 d .
O43 O 0.6558(6) 0.6383(3) 0.1439(3) 0.059(2) Uani 1 1 d .
O44 O 0.6540(5) 0.5210(3) 0.1504(2) 0.0500(18) Uani 1 1 d .
O45 O 0.9301(5) 0.3756(3) 0.1836(2) 0.0481(18) Uani 1 1 d .
O46 O 0.7164(5) 0.4214(3) 0.1353(2) 0.0454(17) Uani 1 1 d .
O47 O 0.7444(5) 0.6170(3) 0.2299(2) 0.0474(18) Uani 1 1 d .
O48 O 0.5339(5) 0.3846(3) 0.2917(2) 0.0494(18) Uani 1 1 d .
Mn1 Mn 1.11480(14) 0.23974(7) 0.17494(6) 0.0563(5) Uani 1 1 d .
Mn2 Mn 1.16480(12) 0.28815(7) 0.26664(6) 0.0514(4) Uani 1 1 d .
Mn3 Mn 0.32857(14) 0.59310(8) 0.22579(8) 0.0669(6) Uani 1 1 d .
Mn4 Mn 0.63944(18) 0.20788(11) 0.14339(8) 0.0848(7) Uani 1 1 d .
Mn5 Mn 0.68826(18) 0.51708(10) 0.01169(7) 0.0780(6) Uani 1 1 d .
N11 N 1.0703(9) 0.2571(5) 0.1040(4) 0.077(3) Uani 1 1 d .
N12 N 1.2148(8) 0.1913(5) 0.1367(4) 0.072(3) Uiso 1 1 d .
H1N H 1.2690 0.1938 0.1492 0.086 Uiso 1 1 calc R
H2N H 1.1988 0.1560 0.1362 0.086 Uiso 1 1 calc R
N13 N 1.1937(11) 0.3250(5) 0.1510(5) 0.094(4) Uani 1 1 d .
H3N H 1.1814 0.3521 0.1697 0.113 Uiso 1 1 calc R
H4N H 1.2530 0.3194 0.1512 0.113 Uiso 1 1 calc R
N14 N 0.9941(7) 0.1859(4) 0.1687(4) 0.068(3) Uani 1 1 d .
H5N H 1.0084 0.1518 0.1767 0.081 Uiso 1 1 calc R
H6N H 0.9508 0.1979 0.1866 0.081 Uiso 1 1 calc R
C11 C 1.1253(16) 0.2235(12) 0.0731(7) 0.151(11) Uani 1 1 d .
H11A H 1.0963 0.1887 0.0687 0.181 Uiso 1 1 calc R
H11B H 1.1284 0.2418 0.0451 0.181 Uiso 1 1 calc R
C12 C 1.2180(11) 0.2142(6) 0.0899(5) 0.080(4) Uani 1 1 d .
H12A H 1.2508 0.2482 0.0897 0.096 Uiso 1 1 calc R
H12B H 1.2489 0.1888 0.0710 0.096 Uiso 1 1 calc R
C13 C 1.0796(15) 0.3179(8) 0.0970(7) 0.111(7) Uani 1 1 d .
H13A H 1.0645 0.3258 0.0669 0.134 Uiso 1 1 calc R
H13B H 1.0359 0.3360 0.1153 0.134 Uiso 1 1 calc R
C14 C 1.1643(14) 0.3408(8) 0.1059(6) 0.103(6) Uani 1 1 d .
H14A H 1.1610 0.3801 0.1037 0.123 Uiso 1 1 calc R
H14B H 1.2074 0.3280 0.0847 0.123 Uiso 1 1 calc R
C15 C 0.9715(13) 0.2383(8) 0.1012(5) 0.101(6) Uani 1 1 d .
H15A H 0.9335 0.2649 0.1154 0.121 Uiso 1 1 calc R
H15B H 0.9537 0.2359 0.0708 0.121 Uiso 1 1 calc R
C16 C 0.9601(12) 0.1857(7) 0.1220(6) 0.091(5) Uani 1 1 d .
H16A H 0.9921 0.1584 0.1054 0.109 Uiso 1 1 calc R
H16B H 0.8974 0.1761 0.1219 0.109 Uiso 1 1 calc R
N21 N 1.2498(8) 0.3033(5) 0.3306(4) 0.072(3) Uani 1 1 d .
N22 N 1.3090(7) 0.2732(4) 0.2462(4) 0.060(3) Uani 1 1 d .
H7N H 1.3115 0.2499 0.2237 0.072 Uiso 1 1 calc R
H8N H 1.3355 0.3045 0.2384 0.072 Uiso 1 1 calc R
N23 N 1.1944(8) 0.3811(4) 0.2669(4) 0.070(3) Uani 1 1 d .
H9N H 1.2181 0.3907 0.2411 0.085 Uiso 1 1 calc R
H10N H 1.1429 0.3995 0.2703 0.085 Uiso 1 1 calc R
N24 N 1.0714(7) 0.2635(4) 0.3199(3) 0.062(3) Uani 1 1 d .
H11N H 1.0195 0.2814 0.3167 0.075 Uiso 1 1 calc R
H12N H 1.0600 0.2277 0.3176 0.075 Uiso 1 1 calc R
C21 C 1.3454(10) 0.2879(7) 0.3239(5) 0.089(5) Uani 1 1 d .
H21A H 1.3682 0.2707 0.3501 0.106 Uiso 1 1 calc R
H21B H 1.3805 0.3202 0.3183 0.106 Uiso 1 1 calc R
C22 C 1.3537(10) 0.2493(5) 0.2861(6) 0.083(5) Uani 1 1 d .
H22A H 1.3259 0.2149 0.2934 0.100 Uiso 1 1 calc R
H22B H 1.4162 0.2426 0.2799 0.100 Uiso 1 1 calc R
C23 C 1.2466(9) 0.3629(6) 0.3397(5) 0.078(4) Uani 1 1 d .
H23A H 1.1906 0.3715 0.3540 0.093 Uiso 1 1 calc R
H23B H 1.2944 0.3721 0.3597 0.093 Uiso 1 1 calc R
C24 C 1.2550(9) 0.3958(5) 0.3014(5) 0.071(4) Uani 1 1 d .
H24A H 1.3156 0.3929 0.2906 0.086 Uiso 1 1 calc R
H24B H 1.2447 0.4334 0.3093 0.086 Uiso 1 1 calc R
C25 C 1.2106(13) 0.2721(9) 0.3637(7) 0.110(6) Uani 1 1 d .
H25A H 1.2328 0.2845 0.3917 0.132 Uiso 1 1 calc R
H25B H 1.2287 0.2345 0.3601 0.132 Uiso 1 1 calc R
C26 C 1.1081(12) 0.2749(8) 0.3639(5) 0.091(5) Uani 1 1 d .
H26A H 1.0847 0.2487 0.3846 0.110 Uiso 1 1 calc R
H26B H 1.0893 0.3108 0.3733 0.110 Uiso 1 1 calc R
N31 N 0.2583(8) 0.6230(5) 0.1622(5) 0.078(3) Uani 1 1 d .
N32 N 0.2140(7) 0.6361(4) 0.2497(4) 0.069(3) Uani 1 1 d .
H13N H 0.1732 0.6117 0.2588 0.083 Uiso 1 1 calc R
H14N H 0.2303 0.6560 0.2729 0.083 Uiso 1 1 calc R
N33 N 0.4277(7) 0.6490(4) 0.1966(4) 0.064(3) Uani 1 1 d .
H15N H 0.4257 0.6811 0.2107 0.077 Uiso 1 1 calc R
H16N H 0.4827 0.6350 0.2002 0.077 Uiso 1 1 calc R
N34 N 0.2792(9) 0.5138(5) 0.1978(5) 0.090(4) Uani 1 1 d .
H17N H 0.3257 0.4918 0.1917 0.108 Uiso 1 1 calc R
H18N H 0.2438 0.4968 0.2172 0.108 Uiso 1 1 calc R
C31 C 0.1705(11) 0.6426(7) 0.1757(5) 0.090(5) Uani 1 1 d .
H31A H 0.1300 0.6120 0.1779 0.108 Uiso 1 1 calc R
H31B H 0.1474 0.6670 0.1535 0.108 Uiso 1 1 calc R
C32 C 0.1730(11) 0.6714(7) 0.2179(6) 0.090(5) Uani 1 1 d .
H32A H 0.2072 0.7047 0.2151 0.109 Uiso 1 1 calc R
H32B H 0.1130 0.6808 0.2270 0.109 Uiso 1 1 calc R
C33 C 0.3164(11) 0.6632(7) 0.1427(6) 0.090(5) Uani 1 1 d .
H33A H 0.2971 0.6989 0.1522 0.108 Uiso 1 1 calc R
H33B H 0.3089 0.6617 0.1113 0.108 Uiso 1 1 calc R
C34 C 0.4121(10) 0.6575(5) 0.1526(5) 0.075(4) Uani 1 1 d .
H34A H 0.4361 0.6272 0.1361 0.089 Uiso 1 1 calc R
H34B H 0.4430 0.6902 0.1434 0.089 Uiso 1 1 calc R
C35 C 0.2284(14) 0.5261(9) 0.1572(8) 0.130(8) Uani 1 1 d .
H35A H 0.2333 0.4954 0.1375 0.157 Uiso 1 1 calc R
H35B H 0.1659 0.5304 0.1645 0.157 Uiso 1 1 calc R
C36 C 0.2596(15) 0.5755(9) 0.1345(7) 0.119(7) Uani 1 1 d .
H36A H 0.3199 0.5696 0.1240 0.142 Uiso 1 1 calc R
H36B H 0.2218 0.5820 0.1093 0.142 Uiso 1 1 calc R
N41 N 0.5413(10) 0.1936(6) 0.0860(4) 0.090(4) Uani 1 1 d .
N42 N 0.5128(8) 0.2362(6) 0.1708(5) 0.093(4) Uani 1 1 d .
H19N H 0.4918 0.2108 0.1893 0.111 Uiso 1 1 calc R
H20N H 0.5227 0.2666 0.1863 0.111 Uiso 1 1 calc R
N43 N 0.7082(10) 0.2497(5) 0.0881(4) 0.086(4) Uani 1 1 d .
H21N H 0.7078 0.2858 0.0930 0.103 Uiso 1 1 calc R
H22N H 0.7655 0.2389 0.0873 0.103 Uiso 1 1 calc R
N44 N 0.6483(11) 0.1205(7) 0.1366(5) 0.116(6) Uani 1 1 d .
H23N H 0.7001 0.1116 0.1236 0.139 Uiso 1 1 calc R
H24N H 0.6474 0.1049 0.1632 0.139 Uiso 1 1 calc R
C41 C 0.4513(14) 0.2046(10) 0.1048(7) 0.119(7) Uani 1 1 d .
H41A H 0.4113 0.2130 0.0808 0.143 Uiso 1 1 calc R
H41B H 0.4300 0.1713 0.1181 0.143 Uiso 1 1 calc R
C42 C 0.4430(13) 0.2477(9) 0.1368(6) 0.111(7) Uani 1 1 d .
H42A H 0.3840 0.2475 0.1498 0.133 Uiso 1 1 calc R
H42B H 0.4533 0.2829 0.1235 0.133 Uiso 1 1 calc R
C43 C 0.5686(13) 0.2325(8) 0.0529(5) 0.100(6) Uani 1 1 d .
H43A H 0.5435 0.2676 0.0604 0.120 Uiso 1 1 calc R
H43B H 0.5428 0.2216 0.0253 0.120 Uiso 1 1 calc R
C44 C 0.6682(12) 0.2393(8) 0.0467(5) 0.094(5) Uani 1 1 d .
H44A H 0.6933 0.2066 0.0341 0.113 Uiso 1 1 calc R
H44B H 0.6799 0.2694 0.0270 0.113 Uiso 1 1 calc R
C45 C 0.5480(15) 0.1356(9) 0.0722(6) 0.111(6) Uani 1 1 d .
H45A H 0.5932 0.1321 0.0498 0.133 Uiso 1 1 calc R
H45B H 0.4914 0.1240 0.0600 0.133 Uiso 1 1 calc R
C46 C 0.5713(14) 0.0999(9) 0.1099(7) 0.115(7) Uani 1 1 d .
H46A H 0.5860 0.0640 0.0989 0.139 Uiso 1 1 calc R
H46B H 0.5195 0.0963 0.1286 0.139 Uiso 1 1 calc R
N51 N 0.5954(10) 0.4423(6) 0.0135(4) 0.098(5) Uani 1 1 d D
N52 N 0.6201(11) 0.5225(6) -0.0528(4) 0.109(5) Uani 1 1 d D
H25N H 0.6100 0.5575 -0.0595 0.130 Uiso 1 1 calc R
H26N H 0.6553 0.5082 -0.0736 0.130 Uiso 1 1 calc R
N53 N 0.5741(12) 0.5442(7) 0.0541(5) 0.121(6) Uani 1 1 d D
H27N H 0.5949 0.5516 0.0810 0.145 Uiso 1 1 calc R
H28N H 0.5511 0.5750 0.0431 0.145 Uiso 1 1 calc R
N54 N 0.7803(12) 0.4495(8) -0.0097(5) 0.122(6) Uani 1 1 d D
H29N H 0.8066 0.4587 -0.0350 0.146 Uiso 1 1 calc R
H30N H 0.8233 0.4448 0.0104 0.146 Uiso 1 1 calc R
C51 C 0.5438(14) 0.4402(7) -0.0271(5) 0.109(7) Uani 1 1 d D
H51A H 0.4845 0.4268 -0.0204 0.131 Uiso 1 1 calc R
H51B H 0.5717 0.4140 -0.0464 0.131 Uiso 1 1 calc R
C52 C 0.5344(12) 0.4927(8) -0.0513(6) 0.120(8) Uani 1 1 d D
H52A H 0.5144 0.4854 -0.0808 0.143 Uiso 1 1 calc R
H52B H 0.4897 0.5150 -0.0372 0.143 Uiso 1 1 calc R
C53 C 0.5420(16) 0.4491(9) 0.0517(6) 0.128(8) Uani 1 1 d D
H53A H 0.5779 0.4403 0.0771 0.154 Uiso 1 1 calc R
H53B H 0.4930 0.4235 0.0507 0.154 Uiso 1 1 calc R
C54 C 0.5052(13) 0.5045(9) 0.0573(6) 0.133(10) Uani 1 1 d D
H54A H 0.4606 0.5113 0.0351 0.160 Uiso 1 1 calc R
H54B H 0.4765 0.5073 0.0856 0.160 Uiso 1 1 calc R
C55 C 0.6567(16) 0.3955(7) 0.0189(8) 0.131(9) Uani 1 1 d D
H55A H 0.6240 0.3618 0.0153 0.158 Uiso 1 1 calc R
H55B H 0.6823 0.3958 0.0480 0.158 Uiso 1 1 calc R
C56 C 0.7316(19) 0.3989(9) -0.0154(9) 0.177(13) Uani 1 1 d D
H56A H 0.7719 0.3684 -0.0120 0.212 Uiso 1 1 calc R
H56B H 0.7062 0.3975 -0.0444 0.212 Uiso 1 1 calc R
N61 N 0.7912(18) 0.7121(10) -0.0089(8) 0.164(8) Uiso 1 1 d .
N62 N 0.7761(13) 0.5888(7) 0.0049(6) 0.128(6) Uiso 1 1 d .
H31N H 0.8333 0.5777 0.0054 0.154 Uiso 1 1 calc R
H32N H 0.7660 0.6044 -0.0212 0.154 Uiso 1 1 calc R
N63 N 0.9054(12) 0.6967(7) -0.0928(5) 0.115(5) Uiso 1 1 d .
H33N H 0.9503 0.6801 -0.1063 0.172 Uiso 1 1 calc R
H34N H 0.8870 0.7247 -0.1088 0.172 Uiso 1 1 calc R
H35N H 0.8606 0.6734 -0.0892 0.172 Uiso 1 1 calc R
N64 N 0.617(2) 0.6890(12) -0.0625(9) 0.212(12) Uiso 1 1 d .
H36N H 0.6567 0.6623 -0.0644 0.318 Uiso 1 1 calc R
H37N H 0.5897 0.6931 -0.0881 0.318 Uiso 1 1 calc R
H38N H 0.5768 0.6810 -0.0422 0.318 Uiso 1 1 calc R
C61 C 0.8136(19) 0.6808(11) 0.0309(9) 0.152(9) Uiso 1 1 d .
H61A H 0.8764 0.6715 0.0295 0.182 Uiso 1 1 calc R
H61B H 0.8058 0.7047 0.0558 0.182 Uiso 1 1 calc R
C62 C 0.7630(16) 0.6303(9) 0.0396(7) 0.125(7) Uiso 1 1 d .
H62A H 0.7000 0.6388 0.0418 0.150 Uiso 1 1 calc R
H62B H 0.7819 0.6153 0.0674 0.150 Uiso 1 1 calc R
C63 C 0.874(3) 0.7507(16) -0.0250(13) 0.224(16) Uiso 1 1 d .
H63A H 0.8519 0.7792 -0.0440 0.269 Uiso 1 1 calc R
H63B H 0.9025 0.7674 0.0000 0.269 Uiso 1 1 calc R
C64 C 0.937(2) 0.7172(14) -0.0481(11) 0.191(13) Uiso 1 1 d .
H64A H 0.9512 0.6860 -0.0301 0.229 Uiso 1 1 calc R
H64B H 0.9914 0.7378 -0.0522 0.229 Uiso 1 1 calc R
C65 C 0.704(3) 0.7457(16) -0.0081(13) 0.208(14) Uiso 1 1 d .
H65A H 0.6656 0.7336 0.0154 0.249 Uiso 1 1 calc R
H65B H 0.7172 0.7839 -0.0039 0.249 Uiso 1 1 calc R
C66 C 0.660(2) 0.7366(15) -0.0516(11) 0.194(13) Uiso 1 1 d .
H66A H 0.6164 0.7655 -0.0551 0.233 Uiso 1 1 calc R
H66B H 0.7052 0.7425 -0.0736 0.233 Uiso 1 1 calc R
O49 O 0.7427(15) 0.4607(9) 0.2436(7) 0.087(6) Uiso 0.50 1 d P
O50 O 0.3752(18) 0.3993(10) 0.1266(8) 0.104(7) Uiso 0.50 1 d P
O51 O 0.506(2) 0.6510(12) -0.0020(9) 0.097(9) Uiso 0.40 1 d P
O52 O 0.999(3) 0.5022(16) 0.0634(12) 0.135(13) Uiso 0.40 1 d P
O53 O 0.551(3) 0.4698(16) 0.4560(12) 0.131(12) Uiso 0.40 1 d P
O54 O 1.136(4) 0.525(2) 0.3640(17) 0.137(17) Uiso 0.30 1 d P
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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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
O10 Ge1 O29 107.6(4) . .
O10 Ge1 O48 112.1(4) . .
O29 Ge1 O48 107.7(4) . .
O10 Ge1 O22 113.3(4) . .
O29 Ge1 O22 106.6(3) . .
O48 Ge1 O22 109.2(4) . .
O37 Ge2 O47 112.2(4) . .
O37 Ge2 O15 118.8(4) . .
O47 Ge2 O15 106.0(4) . .
O37 Ge2 O31 108.7(3) . .
O47 Ge2 O31 104.3(3) . .
O15 Ge2 O31 105.7(4) . .
O19 Ge3 O27 114.9(4) . .
O19 Ge3 O41 115.0(4) . .
O27 Ge3 O41 106.4(3) . .
O19 Ge3 O20 109.6(4) . .
O27 Ge3 O20 104.0(4) . .
O41 Ge3 O20 106.1(3) . .
O42 Ge4 O45 113.7(4) . .
O42 Ge4 O7 115.0(4) . .
O45 Ge4 O7 107.6(4) . .
O42 Ge4 O20 108.1(3) . .
O45 Ge4 O20 105.1(3) . .
O7 Ge4 O20 106.7(4) . .
O3 Ge5 O18 113.6(4) . .
O3 Ge5 O31 109.0(4) . .
O18 Ge5 O31 106.7(3) . .
O3 Ge5 O13 112.1(4) . .
O18 Ge5 O13 108.7(4) . .
O31 Ge5 O13 106.5(3) . .
O11 Ge6 O38 114.5(4) . .
O11 Ge6 O5 114.5(4) . .
O38 Ge6 O5 106.5(4) . .
O11 Ge6 O29 111.0(4) . .
O38 Ge6 O29 105.2(3) . .
O5 Ge6 O29 104.3(4) . .
O8 V1 O35 108.3(4) . .
O8 V1 O40 106.4(4) . .
O35 V1 O40 91.1(3) . .
O8 V1 O12 110.9(4) . .
O35 V1 O12 140.7(3) . .
O40 V1 O12 80.1(3) . .
O8 V1 O7 106.0(4) . .
O35 V1 O7 78.0(3) . .
O40 V1 O7 147.6(3) . .
O12 V1 O7 89.3(3) . .
O8 V1 V9 106.5(3) . .
O35 V1 V9 126.3(2) . .
O40 V1 V9 39.9(2) . .
O12 V1 V9 41.6(2) . .
O7 V1 V9 128.4(2) . .
O8 V1 V8 111.5(3) . .
O35 V1 V8 36.9(2) . .
O40 V1 V8 122.5(2) . .
O12 V1 V8 121.4(2) . .
O7 V1 V8 41.1(2) . .
V9 V1 V8 141.92(9) . .
O21 V2 O1 110.7(4) . .
O21 V2 O28 113.0(4) . .
O1 V2 O28 136.3(3) . .
O21 V2 O5 105.5(4) . .
O1 V2 O5 79.5(3) . .
O28 V2 O5 89.3(3) . .
O21 V2 O47 105.3(4) . .
O1 V2 O47 89.4(3) . .
O28 V2 O47 79.0(3) . .
O5 V2 O47 149.2(3) . .
O21 V2 V11 111.8(3) . .
O1 V2 V11 38.7(2) . .
O28 V2 V11 119.8(2) . .
O5 V2 V11 40.9(2) . .
O47 V2 V11 123.8(2) . .
O21 V2 V15 112.5(3) . .
O1 V2 V15 120.2(2) . .
O28 V2 V15 38.5(2) . .
O5 V2 V15 123.9(2) . .
O47 V2 V15 40.6(2) . .
V11 V2 V15 135.61(8) . .
O6 V3 O35 108.2(4) . .
O6 V3 O34 108.2(4) . .
O35 V3 O34 89.2(3) . .
O6 V3 O26 109.8(4) . .
O35 V3 O26 82.4(3) . .
O34 V3 O26 141.9(3) . .
O6 V3 O22 106.8(4) . .
O35 V3 O22 144.8(3) . .
O34 V3 O22 76.6(3) . .
O26 V3 O22 89.2(3) . .
O6 V3 V8 107.3(3) . .
O35 V3 V8 41.5(2) . .
O34 V3 V8 126.3(2) . .
O26 V3 V8 42.3(2) . .
O22 V3 V8 127.9(2) . .
O6 V3 V11 110.4(3) . .
O35 V3 V11 120.9(2) . .
O34 V3 V11 36.8(2) . .
O26 V3 V11 122.1(3) . .
O22 V3 V11 39.9(2) . .
V8 V3 V11 142.30(8) . .
O33 V4 O39 110.2(4) . .
O33 V4 O36 110.5(4) . .
O39 V4 O36 82.5(3) . .
O33 V4 O38 110.2(4) . .
O39 V4 O38 78.5(3) . .
O36 V4 O38 138.9(3) . .
O33 V4 O48 110.0(4) . .
O39 V4 O48 139.5(3) . .
O36 V4 O48 79.7(3) . .
O38 V4 O48 91.7(3) . .
O33 V4 V12 111.0(3) . .
O39 V4 V12 40.9(2) . .
O36 V4 V12 42.4(2) . .
O38 V4 V12 115.0(2) . .
O48 V4 V12 117.4(2) . .
O33 V4 V6 116.1(3) . .
O39 V4 V6 113.9(2) . .
O36 V4 V6 38.9(2) . .
O38 V4 V6 121.8(2) . .
O48 V4 V6 40.8(2) . .
V12 V4 V6 78.89(7) . .
O33 V4 V14 114.2(3) . .
O39 V4 V14 37.9(2) . .
O36 V4 V14 114.1(2) . .
O38 V4 V14 40.7(2) . .
O48 V4 V14 123.3(2) . .
V12 V4 V14 76.99(7) . .
V6 V4 V14 129.14(8) . .
O32 V5 O46 104.9(4) . .
O32 V5 O44 109.2(4) . .
O46 V5 O44 89.1(3) . .
O32 V5 O30 108.8(4) . .
O46 V5 O30 83.2(3) . .
O44 V5 O30 141.9(3) . .
O32 V5 O18 107.7(4) . .
O46 V5 O18 147.3(3) . .
O44 V5 O18 78.1(3) . .
O30 V5 O18 88.6(3) . .
O32 V5 V13 105.0(3) . .
O46 V5 V13 42.1(2) . .
O44 V5 V13 126.4(2) . .
O30 V5 V13 42.3(2) . .
O18 V5 V13 127.9(2) . .
O32 V5 V15 112.6(3) . .
O46 V5 V15 121.7(2) . .
O44 V5 V15 37.4(2) . .
O30 V5 V15 121.6(2) . .
O18 V5 V15 40.7(2) . .
V13 V5 V15 142.43(8) . .
O23 V6 O26 112.1(4) . .
O23 V6 O36 113.0(4) . .
O26 V6 O36 135.0(3) . .
O23 V6 O27 104.9(4) . .
O26 V6 O27 78.6(3) . .
O36 V6 O27 89.6(3) . .
O23 V6 O48 104.8(4) . .
O26 V6 O48 89.7(3) . .
O36 V6 O48 79.5(3) . .
O27 V6 O48 150.3(3) . .
O23 V6 V8 111.1(3) . .
O26 V6 V8 38.4(2) . .
O36 V6 V8 119.9(2) . .
O27 V6 V8 40.4(2) . .
O48 V6 V8 124.7(2) . .
O23 V6 V4 114.3(3) . .
O26 V6 V4 118.4(3) . .
O36 V6 V4 38.5(2) . .
O27 V6 V4 123.4(2) . .
O48 V6 V4 41.0(2) . .
V8 V6 V4 134.57(8) . .
O9 V7 O40 110.8(4) . .
O9 V7 O34 106.8(4) . .
O40 V7 O34 90.4(3) . .
O9 V7 O1 110.1(4) . .
O40 V7 O1 138.9(3) . .
O34 V7 O1 82.2(3) . .
O9 V7 O15 103.8(4) . .
O40 V7 O15 77.4(3) . .
O34 V7 O15 149.4(3) . .
O1 V7 O15 88.7(3) . .
O9 V7 V11 107.0(3) . .
O40 V7 V11 125.6(2) . .
O34 V7 V11 41.1(2) . .
O1 V7 V11 42.3(2) . .
O15 V7 V11 128.6(2) . .
O9 V7 V9 111.1(3) . .
O40 V7 V9 35.8(2) . .
O34 V7 V9 122.2(2) . .
O1 V7 V9 121.1(2) . .
O15 V7 V9 41.7(2) . .
V11 V7 V9 141.88(9) . .
O16 V8 O35 111.6(4) . .
O16 V8 O26 111.8(4) . .
O35 V8 O26 82.8(3) . .
O16 V8 O27 110.8(4) . .
O35 V8 O27 137.4(3) . .
O26 V8 O27 78.4(3) . .
O16 V8 O7 106.0(4) . .
O35 V8 O7 78.2(3) . .
O26 V8 O7 141.8(3) . .
O27 V8 O7 93.8(3) . .
O16 V8 V3 111.2(3) . .
O35 V8 V3 41.8(2) . .
O26 V8 V3 42.4(2) . .
O27 V8 V3 116.4(2) . .
O7 V8 V3 117.2(2) . .
O16 V8 V6 114.9(3) . .
O35 V8 V6 114.4(2) . .
O26 V8 V6 38.2(2) . .
O27 V8 V6 40.4(2) . .
O7 V8 V6 126.3(2) . .
V3 V8 V6 79.03(7) . .
O16 V8 V1 113.9(3) . .
O35 V8 V1 36.8(2) . .
O26 V8 V1 113.8(2) . .
O27 V8 V1 123.1(2) . .
O7 V8 V1 41.4(2) . .
V3 V8 V1 77.18(7) . .
V6 V8 V1 130.64(8) . .
O2 V9 O40 112.0(4) . .
O2 V9 O12 109.6(4) . .
O40 V9 O12 82.0(3) . .
O2 V9 O13 110.8(4) . .
O40 V9 O13 136.8(3) . .
O12 V9 O13 78.5(3) . .
O2 V9 O15 107.7(4) . .
O40 V9 O15 78.5(3) . .
O12 V9 O15 142.1(3) . .
O13 V9 O15 94.1(3) . .
O2 V9 V1 109.6(3) . .
O40 V9 V1 41.2(2) . .
O12 V9 V1 42.2(2) . .
O13 V9 V1 116.4(2) . .
O15 V9 V1 117.2(2) . .
O2 V9 V10 114.9(3) . .
O40 V9 V10 112.4(2) . .
O12 V9 V10 37.9(3) . .
O13 V9 V10 40.7(2) . .
O15 V9 V10 125.9(2) . .
V1 V9 V10 78.12(7) . .
O2 V9 V7 114.5(4) . .
O40 V9 V7 36.5(2) . .
O12 V9 V7 113.4(2) . .
O13 V9 V7 124.0(3) . .
O15 V9 V7 42.0(2) . .
V1 V9 V7 76.65(7) . .
V10 V9 V7 129.57(8) . .
O4 V10 O12 112.9(4) . .
O4 V10 O30 112.4(4) . .
O12 V10 O30 134.7(3) . .
O4 V10 O45 103.1(4) . .
O12 V10 O45 90.7(3) . .
O30 V10 O45 79.9(3) . .
O4 V10 O13 106.0(4) . .
O12 V10 O13 78.4(3) . .
O30 V10 O13 88.7(3) . .
O45 V10 O13 151.0(3) . .
O4 V10 V13 111.2(3) . .
O12 V10 V13 120.8(2) . .
O30 V10 V13 38.3(2) . .
O45 V10 V13 41.7(2) . .
O13 V10 V13 123.5(2) . .
O4 V10 V9 113.8(3) . .
O12 V10 V9 38.3(2) . .
O30 V10 V9 117.9(2) . .
O45 V10 V9 125.1(2) . .
O13 V10 V9 40.2(2) . .
V13 V10 V9 134.96(8) . .
O14 V11 O34 110.4(4) . .
O14 V11 O1 112.6(4) . .
O34 V11 O1 83.5(3) . .
O14 V11 O22 109.0(4) . .
O34 V11 O22 78.2(3) . .
O1 V11 O22 138.1(3) . .
O14 V11 O5 110.9(4) . .
O34 V11 O5 138.6(3) . .
O1 V11 O5 79.1(3) . .
O22 V11 O5 90.4(3) . .
O14 V11 V7 111.5(3) . .
O34 V11 V7 42.3(2) . .
O1 V11 V7 42.4(2) . .
O22 V11 V7 116.1(2) . .
O5 V11 V7 117.1(2) . .
O14 V11 V2 116.7(3) . .
O34 V11 V2 114.7(2) . .
O1 V11 V2 38.2(2) . .
O22 V11 V2 121.6(2) . .
O5 V11 V2 41.0(2) . .
V7 V11 V2 78.77(7) . .
O14 V11 V3 113.6(3) . .
O34 V11 V3 37.8(2) . .
O1 V11 V3 114.4(2) . .
O22 V11 V3 40.5(2) . .
O5 V11 V3 121.7(2) . .
V7 V11 V3 78.23(7) . .
V2 V11 V3 129.40(8) . .
O24 V12 O39 107.1(4) . .
O24 V12 O46 107.2(4) . .
O39 V12 O46 90.0(3) . .
O24 V12 O36 110.0(4) . .
O39 V12 O36 82.4(3) . .
O46 V12 O36 142.7(3) . .
O24 V12 O41 105.9(4) . .
O39 V12 O41 146.8(3) . .
O46 V12 O41 76.9(3) . .
O36 V12 O41 89.7(3) . .
O24 V12 V4 108.4(3) . .
O39 V12 V4 41.1(2) . .
O46 V12 V4 126.0(2) . .
O36 V12 V4 42.1(2) . .
O41 V12 V4 128.0(2) . .
O24 V12 V13 109.4(3) . .
O39 V12 V13 122.5(2) . .
O46 V12 V13 37.3(2) . .
O36 V12 V13 122.5(2) . .
O41 V12 V13 39.7(2) . .
V4 V12 V13 142.09(8) . .
O25 V13 O30 111.5(4) . .
O25 V13 O46 110.3(4) . .
O30 V13 O46 82.8(3) . .
O25 V13 O41 108.5(4) . .
O30 V13 O41 139.6(3) . .
O46 V13 O41 78.5(3) . .
O25 V13 O45 110.7(4) . .
O30 V13 O45 79.6(3) . .
O46 V13 O45 138.9(3) . .
O41 V13 O45 91.5(3) . .
O25 V13 V5 110.6(3) . .
O30 V13 V5 42.8(2) . .
O46 V13 V5 41.2(2) . .
O41 V13 V5 116.0(2) . .
O45 V13 V5 118.0(2) . .
O25 V13 V10 115.6(3) . .
O30 V13 V10 39.1(2) . .
O46 V13 V10 115.1(2) . .
O41 V13 V10 123.1(2) . .
O45 V13 V10 40.6(2) . .
V5 V13 V10 80.07(7) . .
O25 V13 V12 113.4(3) . .
O30 V13 V12 114.4(2) . .
O46 V13 V12 37.9(2) . .
O41 V13 V12 40.7(2) . .
O45 V13 V12 122.7(2) . .
V5 V13 V12 77.54(7) . .
V10 V13 V12 130.55(8) . .
O17 V14 O39 108.3(4) . .
O17 V14 O44 109.0(4) . .
O39 V14 O44 89.8(3) . .
O17 V14 O28 108.1(4) . .
O39 V14 O28 143.3(3) . .
O44 V14 O28 83.1(3) . .
O17 V14 O38 103.9(4) . .
O39 V14 O38 77.6(3) . .
O44 V14 O38 147.0(3) . .
O28 V14 O38 89.0(3) . .
O17 V14 V15 107.9(3) . .
O39 V14 V15 127.0(2) . .
O44 V14 V15 41.9(2) . .
O28 V14 V15 42.3(2) . .
O38 V14 V15 127.9(2) . .
O17 V14 V4 108.6(3) . .
O39 V14 V4 37.2(2) . .
O44 V14 V4 122.4(2) . .
O28 V14 V4 123.0(2) . .
O38 V14 V4 40.5(2) . .
V15 V14 V4 143.47(8) . .
O43 V15 O44 110.2(4) . .
O43 V15 O28 112.2(4) . .
O44 V15 O28 83.9(3) . .
O43 V15 O47 112.7(4) . .
O44 V15 O47 137.0(3) . .
O28 V15 O47 79.1(3) . .
O43 V15 O18 108.2(4) . .
O44 V15 O18 77.3(3) . .
O28 V15 O18 139.2(3) . .
O47 V15 O18 90.5(3) . .
O43 V15 V14 111.7(3) . .
O44 V15 V14 42.4(2) . .
O28 V15 V14 42.5(2) . .
O47 V15 V14 116.3(2) . .
O18 V15 V14 115.6(2) . .
O43 V15 V2 117.0(3) . .
O44 V15 V2 115.0(2) . .
O28 V15 V2 38.6(2) . .
O47 V15 V2 40.7(2) . .
O18 V15 V2 122.5(2) . .
V14 V15 V2 78.90(7) . .
O43 V15 V5 113.4(3) . .
O44 V15 V5 37.0(2) . .
O28 V15 V5 114.3(2) . .
O47 V15 V5 120.5(2) . .
O18 V15 V5 40.3(2) . .
V14 V15 V5 77.53(7) . .
V2 V15 V5 129.20(8) . .
V2 O1 V11 103.1(4) . .
V2 O1 V7 151.0(4) . .
V11 O1 V7 95.3(3) . .
Ge6 O5 V11 135.3(4) . .
Ge6 O5 V2 125.0(4) . .
V11 O5 V2 98.1(3) . .
Ge4 O7 V8 131.2(4) . .
Ge4 O7 V1 128.1(4) . .
V8 O7 V1 97.5(3) . .
Ge6 O11 Mn3 130.9(5) . .
V10 O12 V9 103.8(3) . .
V10 O12 V1 149.3(4) . .
V9 O12 V1 96.2(4) . .
Ge5 O13 V9 132.5(4) . .
Ge5 O13 V10 125.7(4) . .
V9 O13 V10 99.1(3) . .
Ge2 O15 V9 132.7(5) . .
Ge2 O15 V7 127.4(4) . .
V9 O15 V7 96.3(3) . .
Ge5 O18 V5 127.0(4) . .
Ge5 O18 V15 132.7(4) . .
V5 O18 V15 99.0(3) . .
Ge3 O19 Mn4 127.5(4) . .
Ge4 O20 Ge3 119.1(4) . .
Ge1 O22 V11 134.1(4) . .
Ge1 O22 V3 125.7(4) . .
V11 O22 V3 99.6(4) . .
V6 O26 V8 103.4(4) . .
V6 O26 V3 152.0(5) . .
V8 O26 V3 95.3(3) . .
Ge3 O27 V6 124.9(4) . .
Ge3 O27 V8 134.7(5) . .
V6 O27 V8 99.2(3) . .
V15 O28 V2 102.9(3) . .
V15 O28 V14 95.2(3) . .
V2 O28 V14 149.7(4) . .
Ge1 O29 Ge6 116.5(4) . .
V13 O30 V5 94.9(3) . .
V13 O30 V10 102.7(3) . .
V5 O30 V10 151.9(4) . .
Ge5 O31 Ge2 118.8(4) . .
V5 O32 Mn5 150.9(5) . .
V11 O34 V3 105.4(4) . .
V11 O34 V7 96.6(4) . .
V3 O34 V7 148.8(4) . .
V1 O35 V8 106.3(4) . .
V1 O35 V3 150.0(4) . .
V8 O35 V3 96.7(3) . .
V4 O36 V12 95.4(4) . .
V4 O36 V6 102.6(4) . .
V12 O36 V6 148.7(4) . .
Ge2 O37 Mn1 135.1(4) . 3_755
Ge2 O37 Mn2 132.9(4) . 3_755
Mn1 O37 Mn2 91.0(3) 3_755 3_755
Ge6 O38 V4 135.1(4) . .
Ge6 O38 V14 125.5(4) . .
V4 O38 V14 98.8(3) . .
V12 O39 V4 98.0(3) . .
V12 O39 V14 147.8(4) . .
V4 O39 V14 104.9(4) . .
V9 O40 V7 107.7(4) . .
V9 O40 V1 99.0(4) . .
V7 O40 V1 148.5(4) . .
Ge3 O41 V13 134.5(4) . .
Ge3 O41 V12 124.9(4) . .
V13 O41 V12 99.7(3) . .
Ge4 O42 Mn2 132.5(4) . .
Ge4 O42 Mn1 125.6(4) . .
Mn2 O42 Mn1 93.0(3) . .
V5 O44 V15 105.6(4) . .
V5 O44 V14 148.9(4) . .
V15 O44 V14 95.7(3) . .
Ge4 O45 V10 126.2(4) . .
Ge4 O45 V13 134.6(4) . .
V10 O45 V13 97.7(3) . .
V5 O46 V13 96.7(3) . .
V5 O46 V12 150.1(4) . .
V13 O46 V12 104.8(3) . .
Ge2 O47 V15 135.6(4) . .
Ge2 O47 V2 125.3(4) . .
V15 O47 V2 98.7(3) . .
Ge1 O48 V6 126.2(4) . .
Ge1 O48 V4 131.8(4) . .
V6 O48 V4 98.2(3) . .
O37 Mn1 O42 81.9(3) 3_745 .
O37 Mn1 N12 93.7(4) 3_745 .
O42 Mn1 N12 157.5(4) . .
O37 Mn1 N14 91.8(4) 3_745 .
O42 Mn1 N14 101.8(3) . .
N12 Mn1 N14 100.4(4) . .
O37 Mn1 N11 165.9(4) 3_745 .
O42 Mn1 N11 109.8(4) . .
N12 Mn1 N11 78.5(4) . .
N14 Mn1 N11 78.3(4) . .
O37 Mn1 N13 118.9(4) 3_745 .
O42 Mn1 N13 74.6(4) . .
N12 Mn1 N13 88.7(4) . .
N14 Mn1 N13 147.5(5) . .
N11 Mn1 N13 73.0(5) . .
O37 Mn1 Mn2 46.9(2) 3_745 .
O42 Mn1 Mn2 42.8(2) . .
N12 Mn1 Mn2 120.6(3) . .
N14 Mn1 Mn2 119.4(3) . .
N11 Mn1 Mn2 147.1(3) . .
N13 Mn1 Mn2 80.4(3) . .
O42 Mn2 N24 96.9(4) . .
O42 Mn2 N22 120.0(4) . .
N24 Mn2 N22 138.6(4) . .
O42 Mn2 O37 78.9(3) . 3_745
N24 Mn2 O37 90.3(3) . 3_745
N22 Mn2 O37 80.1(3) . 3_745
O42 Mn2 N23 87.4(4) . .
N24 Mn2 N23 112.5(4) . .
N22 Mn2 N23 88.8(4) . .
O37 Mn2 N23 154.7(4) 3_745 .
O42 Mn2 N21 156.9(4) . .
N24 Mn2 N21 76.9(4) . .
N22 Mn2 N21 75.1(4) . .
O37 Mn2 N21 122.9(4) 3_745 .
N23 Mn2 N21 74.9(4) . .
O42 Mn2 Mn1 44.2(2) . .
N24 Mn2 Mn1 113.7(3) . .
N22 Mn2 Mn1 85.4(3) . .
O37 Mn2 Mn1 42.1(2) 3_745 .
N23 Mn2 Mn1 114.9(3) . .
N21 Mn2 Mn1 158.2(3) . .
O11 Mn3 N32 103.3(4) . .
O11 Mn3 N33 104.6(4) . .
N32 Mn3 N33 111.6(4) . .
O11 Mn3 N34 99.9(5) . .
N32 Mn3 N34 107.1(5) . .
N33 Mn3 N34 127.2(5) . .
O11 Mn3 N31 178.7(4) . .
N32 Mn3 N31 76.6(5) . .
N33 Mn3 N31 76.7(4) . .
N34 Mn3 N31 78.9(5) . .
O19 Mn4 N44 101.6(5) . .
O19 Mn4 N42 99.7(5) . .
N44 Mn4 N42 113.9(5) . .
O19 Mn4 N43 104.0(4) . .
N44 Mn4 N43 110.9(6) . .
N42 Mn4 N43 123.0(6) . .
O19 Mn4 N41 177.6(5) . .
N44 Mn4 N41 79.4(6) . .
N42 Mn4 N41 77.9(6) . .
N43 Mn4 N41 77.7(5) . .
N62 Mn5 N52 98.2(6) . .
N62 Mn5 N53 105.7(7) . .
N52 Mn5 N53 98.4(6) . .
N62 Mn5 O32 86.4(5) . .
N52 Mn5 O32 172.6(5) . .
N53 Mn5 O32 85.9(4) . .
N62 Mn5 N54 101.3(7) . .
N52 Mn5 N54 93.8(6) . .
N53 Mn5 N54 148.3(7) . .
O32 Mn5 N54 79.5(5) . .
N62 Mn5 N51 176.0(6) . .
N52 Mn5 N51 78.0(5) . .
N53 Mn5 N51 76.3(6) . .
O32 Mn5 N51 97.3(4) . .
N54 Mn5 N51 77.8(6) . .
C11 N11 C13 113.8(16) . .
C11 N11 C15 109.0(16) . .
C13 N11 C15 111.9(14) . .
C11 N11 Mn1 109.4(10) . .
C13 N11 Mn1 106.7(11) . .
C15 N11 Mn1 105.8(9) . .
C12 N12 Mn1 108.2(8) . .
C14 N13 Mn1 110.3(11) . .
C16 N14 Mn1 110.5(9) . .
C12 C11 N11 112.1(17) . .
C11 C12 N12 110.2(14) . .
C14 C13 N11 116.6(17) . .
C13 C14 N13 109.7(15) . .
C16 C15 N11 110.6(13) . .
C15 C16 N14 111.9(13) . .
C25 N21 C23 113.0(14) . .
C25 N21 C21 111.1(14) . .
C23 N21 C21 107.8(12) . .
C25 N21 Mn2 106.7(10) . .
C23 N21 Mn2 107.0(9) . .
C21 N21 Mn2 111.2(9) . .
C22 N22 Mn2 105.1(9) . .
C24 N23 Mn2 111.7(8) . .
C26 N24 Mn2 112.4(9) . .
N21 C21 C22 110.2(12) . .
C21 C22 N22 109.9(11) . .
C24 C23 N21 113.5(12) . .
C23 C24 N23 113.9(11) . .
N21 C25 C26 113.3(15) . .
N24 C26 C25 110.9(14) . .
C33 N31 C36 107.5(15) . .
C33 N31 C31 115.7(13) . .
C36 N31 C31 116.4(13) . .
C33 N31 Mn3 106.8(9) . .
C36 N31 Mn3 103.3(11) . .
C31 N31 Mn3 106.0(10) . .
C32 N32 Mn3 114.0(9) . .
C34 N33 Mn3 111.9(8) . .
C35 N34 Mn3 108.0(10) . .
N31 C31 C32 112.5(13) . .
N32 C32 C31 108.3(13) . .
N31 C33 C34 115.9(13) . .
N33 C34 C33 112.3(13) . .
C36 C35 N34 113.6(15) . .
N31 C36 C35 112.6(18) . .
C43 N41 C45 114.5(15) . .
C43 N41 C41 113.8(17) . .
C45 N41 C41 110.1(15) . .
C43 N41 Mn4 104.5(10) . .
C45 N41 Mn4 108.5(12) . .
C41 N41 Mn4 104.6(11) . .
C42 N42 Mn4 113.4(11) . .
C44 N43 Mn4 113.5(10) . .
C46 N44 Mn4 109.9(14) . .
C42 C41 N41 118.2(17) . .
C41 C42 N42 105.8(19) . .
N41 C43 C44 116.0(16) . .
N43 C44 C43 108.8(14) . .
N41 C45 C46 111.1(16) . .
C45 C46 N44 113.8(16) . .
C53 N51 C51 114.0(17) . .
C53 N51 C55 110.3(16) . .
C51 N51 C55 113.1(16) . .
C53 N51 Mn5 105.4(12) . .
C51 N51 Mn5 109.0(10) . .
C55 N51 Mn5 104.4(11) . .
C52 N52 Mn5 110.0(10) . .
C54 N53 Mn5 112.9(12) . .
C56 N54 Mn5 111.0(14) . .
N51 C51 C52 116.1(14) . .
N52 C52 C51 111.1(15) . .
N51 C53 C54 114.3(17) . .
N53 C54 C53 110.6(18) . .
N51 C55 C56 109.5(18) . .
N54 C56 C55 109.4(17) . .
C61 N61 C65 117(3) . .
C61 N61 C63 112(2) . .
C65 N61 C63 110(3) . .
C62 N62 Mn5 113.6(13) . .
C62 C61 N61 118(2) . .
C61 C62 N62 112(2) . .
C64 C63 N61 108(3) . .
C63 C64 N63 115(3) . .
C66 C65 N61 106(3) . .
N64 C66 C65 123(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 O10 1.721(8) .
Ge1 O29 1.734(7) .
Ge1 O48 1.744(7) .
Ge1 O22 1.752(8) .
Ge2 O37 1.708(7) .
Ge2 O47 1.748(7) .
Ge2 O15 1.753(7) .
Ge2 O31 1.759(8) .
Ge3 O19 1.699(7) .
Ge3 O27 1.748(8) .
Ge3 O41 1.760(7) .
Ge3 O20 1.768(8) .
Ge4 O42 1.707(7) .
Ge4 O45 1.742(7) .
Ge4 O7 1.747(8) .
Ge4 O20 1.763(7) .
Ge5 O3 1.722(9) .
Ge5 O18 1.745(7) .
Ge5 O31 1.751(7) .
Ge5 O13 1.765(7) .
Ge6 O11 1.685(8) .
Ge6 O38 1.749(8) .
Ge6 O5 1.750(8) .
Ge6 O29 1.784(7) .
V1 O8 1.607(8) .
V1 O35 1.908(8) .
V1 O40 1.936(8) .
V1 O12 1.963(8) .
V1 O7 2.042(8) .
V1 V9 2.904(3) .
V1 V8 3.060(3) .
V2 O21 1.606(7) .
V2 O1 1.916(8) .
V2 O28 1.943(8) .
V2 O5 1.999(8) .
V2 O47 2.004(8) .
V2 V11 3.018(3) .
V2 V15 3.037(3) .
V3 O6 1.567(8) .
V3 O35 1.924(8) .
V3 O34 1.942(8) .
V3 O26 1.944(8) .
V3 O22 2.015(8) .
V3 V8 2.869(3) .
V3 V11 3.056(3) .
V4 O33 1.616(8) .
V4 O39 1.909(7) .
V4 O36 1.939(8) .
V4 O38 2.007(7) .
V4 O48 2.014(8) .
V4 V12 2.876(3) .
V4 V6 3.037(3) .
V4 V14 3.053(3) .
V5 O32 1.603(8) .
V5 O46 1.888(7) .
V5 O44 1.910(8) .
V5 O30 1.942(8) .
V5 O18 2.004(7) .
V5 V13 2.846(3) .
V5 V15 3.057(3) .
V6 O23 1.600(7) .
V6 O26 1.930(8) .
V6 O36 1.954(8) .
V6 O27 1.991(8) .
V6 O48 2.005(8) .
V6 V8 3.035(3) .
V7 O9 1.592(8) .
V7 O40 1.914(8) .
V7 O34 1.943(8) .
V7 O1 1.944(8) .
V7 O15 2.065(8) .
V7 V11 2.869(3) .
V7 V9 3.066(3) .
V8 O16 1.619(8) .
V8 O35 1.915(7) .
V8 O26 1.937(8) .
V8 O27 1.994(8) .
V8 O7 2.029(8) .
V9 O2 1.626(8) .
V9 O40 1.884(8) .
V9 O12 1.939(7) .
V9 O13 1.983(8) .
V9 O15 2.051(7) .
V9 V10 3.036(3) .
V10 O4 1.588(9) .
V10 O12 1.920(9) .
V10 O30 1.955(8) .
V10 O45 1.989(7) .
V10 O13 2.005(7) .
V10 V13 3.028(3) .
V11 O14 1.583(8) .
V11 O34 1.900(8) .
V11 O1 1.938(8) .
V11 O22 1.987(8) .
V11 O5 1.996(8) .
V12 O24 1.588(8) .
V12 O39 1.902(7) .
V12 O46 1.947(8) .
V12 O36 1.950(8) .
V12 O41 2.027(8) .
V12 V13 3.065(3) .
V13 O25 1.587(8) .
V13 O30 1.921(7) .
V13 O46 1.922(7) .
V13 O41 1.984(8) .
V13 O45 2.033(8) .
V14 O17 1.589(8) .
V14 O39 1.942(7) .
V14 O44 1.947(8) .
V14 O28 1.949(8) .
V14 O38 2.014(8) .
V14 V15 2.873(3) .
V15 O43 1.591(7) .
V15 O44 1.929(7) .
V15 O28 1.940(8) .
V15 O47 2.001(8) .
V15 O18 2.018(8) .
O11 Mn3 2.026(9) .
O19 Mn4 1.992(9) .
O32 Mn5 2.258(8) .
O37 Mn1 2.109(8) 3_755
O37 Mn2 2.297(7) 3_755
O42 Mn2 2.141(8) .
O42 Mn1 2.196(8) .
Mn1 O37 2.109(8) 3_745
Mn1 N12 2.246(12) .
Mn1 N14 2.251(12) .
Mn1 N11 2.316(13) .
Mn1 N13 2.518(13) .
Mn1 Mn2 3.145(3) .
Mn2 N24 2.236(11) .
Mn2 N22 2.281(10) .
Mn2 O37 2.297(7) 3_745
Mn2 N23 2.330(10) .
Mn2 N21 2.368(12) .
Mn3 N32 2.146(11) .
Mn3 N33 2.214(10) .
Mn3 N34 2.257(13) .
Mn3 N31 2.335(13) .
Mn4 N44 2.164(17) .
Mn4 N42 2.190(14) .
Mn4 N43 2.237(12) .
Mn4 N41 2.321(14) .
Mn5 N62 2.213(18) .
Mn5 N52 2.229(15) .
Mn5 N53 2.250(18) .
Mn5 N54 2.258(19) .
Mn5 N51 2.308(14) .
N11 C11 1.50(2) .
N11 C13 1.52(2) .
N11 C15 1.55(2) .
N12 C12 1.545(19) .
N13 C14 1.50(2) .
N14 C16 1.520(18) .
C11 C12 1.50(3) .
C13 C14 1.42(3) .
C15 C16 1.45(2) .
N21 C25 1.40(2) .
N21 C23 1.494(19) .
N21 C21 1.497(18) .
N22 C22 1.513(18) .
N23 C24 1.440(17) .
N24 C26 1.484(18) .
C21 C22 1.51(2) .
C23 C24 1.43(2) .
C25 C26 1.54(2) .
N31 C33 1.446(19) .
N31 C36 1.45(2) .
N31 C31 1.46(2) .
N32 C32 1.444(19) .
N33 C34 1.387(18) .
N34 C35 1.49(3) .
C31 C32 1.48(2) .
C33 C34 1.47(2) .
C35 C36 1.48(3) .
N41 C43 1.46(2) .
N41 C45 1.49(2) .
N41 C41 1.49(2) .
N42 C42 1.50(2) .
N43 C44 1.427(19) .
N44 C46 1.50(2) .
C41 C42 1.45(3) .
C43 C44 1.51(2) .
C45 C46 1.49(3) .
N51 C53 1.428(16) .
N51 C51 1.469(15) .
N51 C55 1.485(16) .
N52 C52 1.480(15) .
N53 C54 1.425(16) .
N54 C56 1.454(16) .
C51 C52 1.496(16) .
C53 C54 1.481(17) .
C55 C56 1.539(18) .
N61 C61 1.48(3) .
N61 C65 1.55(4) .
N61 C63 1.64(4) .
N62 C62 1.49(2) .
N63 C64 1.53(3) .
N64 C66 1.38(4) .
C61 C62 1.48(3) .
C63 C64 1.44(4) .
C65 C66 1.51(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
1 0.011 0.250 0.000 722.7 392.5
2 -0.096 -0.250 0.500 722.8 424.4
