#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:58:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179087 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/49/4304940.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_4304940
loop_
_publ_author_name
'Adam Wutkowski'
'Christian Näther'
'Paul Kögerler'
'Wolfgang Bensch'
_publ_section_title
;
[V16Sb4O42(H2O){VO(C6H14N2)2}4]: A Terminal Expansion to a Polyoxovanadate
Archetype
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1916
_journal_page_last               1918
_journal_paper_doi               10.1021/ic800042r
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C54 H126 N18 O57 Sb4 V20'
_chemical_formula_weight         3445.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 100.004(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6528(11)
_cell_length_b                   21.0096(11)
_cell_length_c                   22.8018(16)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.56
_cell_volume                     6441.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       '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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41457
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.279
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         13882
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+7.5030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                11503
_reflns_number_total             13882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800042r-file002.cif
_cod_data_source_block           aw9
_cod_database_code               4304940
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.323998(17) 0.408483(12) 0.649461(10) 0.01961(7) Uani 1 1 d . . .
Sb2 Sb 0.350914(18) 0.296998(11) 0.536222(11) 0.02206(7) Uani 1 1 d . . .
V1 V 0.57873(4) 0.32583(3) 0.49690(3) 0.01931(13) Uani 1 1 d . . .
V2 V 0.57624(4) 0.37062(3) 0.62250(3) 0.01751(12) Uani 1 1 d . . .
V3 V 0.53445(4) 0.49948(3) 0.67045(3) 0.01733(12) Uani 1 1 d . . .
V4 V 0.46877(5) 0.62695(3) 0.62551(3) 0.02000(13) Uani 1 1 d . . .
V5 V 0.29012(4) 0.55372(3) 0.57979(3) 0.01782(12) Uani 1 1 d . . .
V6 V 0.22646(4) 0.44782(3) 0.49327(3) 0.01781(13) Uani 1 1 d . . .
V7 V 0.73091(4) 0.44991(3) 0.58593(3) 0.01638(12) Uani 1 1 d . . .
V8 V 0.66608(4) 0.62031(3) 0.59430(3) 0.01826(13) Uani 1 1 d . . .
V9 V 0.99347(5) 0.41347(4) 0.63553(4) 0.03239(17) Uani 1 1 d . E .
V10 V 0.53887(6) 0.75456(3) 0.72766(3) 0.03161(16) Uani 1 1 d . . .
O1 O 0.3040(2) 0.32639(13) 0.60740(12) 0.0248(6) Uani 1 1 d . . .
O2 O 0.46517(18) 0.41840(12) 0.64372(13) 0.0234(5) Uani 1 1 d . . .
O3 O 0.3040(2) 0.36971(13) 0.48769(12) 0.0255(6) Uani 1 1 d . . .
O4 O 0.48777(19) 0.32619(13) 0.55762(12) 0.0251(6) Uani 1 1 d . . .
O5 O 0.2827(2) 0.45966(13) 0.57718(12) 0.0242(6) Uani 1 1 d . . .
O6 O 0.65402(18) 0.37543(12) 0.56040(11) 0.0222(5) Uani 1 1 d . . .
O7 O 0.46074(19) 0.33538(12) 0.43338(12) 0.0224(5) Uani 1 1 d . . .
O8 O 0.36176(19) 0.62778(12) 0.56111(12) 0.0227(5) Uani 1 1 d . . .
O9 O 0.6189(2) 0.25433(14) 0.49730(15) 0.0368(7) Uani 1 1 d . . .
O10 O 0.63856(17) 0.45229(12) 0.64178(11) 0.0199(5) Uani 1 1 d . . .
O11 O 0.6223(2) 0.31960(14) 0.67348(13) 0.0319(6) Uani 1 1 d . . .
O12 O 0.40916(18) 0.54615(12) 0.64212(11) 0.0203(5) Uani 1 1 d . . .
O13 O 0.58787(18) 0.57960(12) 0.64639(12) 0.0214(5) Uani 1 1 d . . .
O14 O 0.5532(2) 0.49690(15) 0.74204(13) 0.0338(7) Uani 1 1 d . . .
O15 O 0.24319(18) 0.53898(12) 0.49495(11) 0.0204(5) Uani 1 1 d . . .
O16 O 0.1996(2) 0.57720(15) 0.61135(14) 0.0326(7) Uani 1 1 d . . .
O17 O 0.1092(2) 0.43038(16) 0.48385(14) 0.0343(7) Uani 1 1 d . . .
O18 O 0.73148(18) 0.54098(12) 0.58232(11) 0.0217(5) Uani 1 1 d . . .
O19 O 0.83806(18) 0.42796(14) 0.62529(12) 0.0244(6) Uani 1 1 d . . .
O20 O 0.7382(2) 0.66933(15) 0.63568(14) 0.0332(7) Uani 1 1 d . . .
O21 O 1.1104(2) 0.3996(2) 0.6443(2) 0.0594(11) Uani 1 1 d . . .
O22 O 0.4581(2) 0.68203(14) 0.67699(13) 0.0304(6) Uani 1 1 d . . .
O23 O 0.5952(3) 0.81134(16) 0.76642(16) 0.0480(9) Uani 1 1 d . . .
N1 N 0.4863(3) 0.70836(19) 0.79906(18) 0.0428(10) Uani 1 1 d . . .
H1N H 0.4585 0.7368 0.8207 0.051 Uiso 1 1 calc R . .
H2N H 0.4403 0.6789 0.7849 0.051 Uiso 1 1 calc R . .
N2 N 0.6530(3) 0.6855(2) 0.74938(17) 0.0391(9) Uani 1 1 d . . .
H3N H 0.6602 0.6637 0.7164 0.047 Uiso 1 1 calc R . .
H4N H 0.7110 0.7051 0.7633 0.047 Uiso 1 1 calc R . .
C1 C 0.5733(5) 0.6777(2) 0.8363(2) 0.0477(13) Uani 1 1 d . . .
H1 H 0.6175 0.7114 0.8553 0.057 Uiso 1 1 calc R . .
C2 C 0.5458(6) 0.6351(3) 0.8855(3) 0.0683(19) Uani 1 1 d . . .
H2A H 0.5150 0.6606 0.9127 0.082 Uiso 1 1 calc R . .
H2B H 0.4981 0.6032 0.8680 0.082 Uiso 1 1 calc R . .
C3 C 0.6378(8) 0.6024(4) 0.9195(3) 0.096(3) Uani 1 1 d . . .
H3A H 0.6823 0.6341 0.9405 0.116 Uiso 1 1 calc R . .
H3B H 0.6185 0.5737 0.9487 0.116 Uiso 1 1 calc R . .
C4 C 0.6917(8) 0.5654(4) 0.8775(4) 0.095(3) Uani 1 1 d . . .
H4A H 0.7521 0.5472 0.8999 0.114 Uiso 1 1 calc R . .
H4B H 0.6497 0.5307 0.8599 0.114 Uiso 1 1 calc R . .
C5 C 0.7174(5) 0.6070(3) 0.8292(3) 0.0647(17) Uani 1 1 d . . .
H5A H 0.7475 0.5812 0.8019 0.078 Uiso 1 1 calc R . .
H5B H 0.7661 0.6383 0.8467 0.078 Uiso 1 1 calc R . .
C6 C 0.6281(4) 0.6409(2) 0.7950(2) 0.0460(12) Uani 1 1 d . . .
H6 H 0.5827 0.6087 0.7746 0.055 Uiso 1 1 calc R . .
N11 N 0.4098(3) 0.8101(2) 0.69526(19) 0.0431(10) Uani 1 1 d . . .
H5N H 0.3547 0.7869 0.6961 0.052 Uiso 1 1 calc R . .
H6N H 0.4081 0.8445 0.7186 0.052 Uiso 1 1 calc R . .
N12 N 0.5780(3) 0.78529(18) 0.64637(18) 0.0379(9) Uani 1 1 d . . .
H7N H 0.6435 0.7942 0.6515 0.046 Uiso 1 1 calc R . .
H8N H 0.5646 0.7546 0.6186 0.046 Uiso 1 1 calc R . .
C11 C 0.4128(5) 0.8305(3) 0.6334(3) 0.0525(13) Uani 1 1 d . . .
H11 H 0.3882 0.7950 0.6069 0.063 Uiso 1 1 calc R . .
C12 C 0.3465(6) 0.8881(3) 0.6142(3) 0.0640(17) Uani 1 1 d . . .
H12A H 0.2778 0.8770 0.6151 0.077 Uiso 1 1 calc R . .
H12B H 0.3650 0.9226 0.6422 0.077 Uiso 1 1 calc R . .
C13 C 0.3556(7) 0.9099(4) 0.5526(4) 0.086(2) Uani 1 1 d . . .
H13A H 0.3175 0.9487 0.5435 0.103 Uiso 1 1 calc R . .
H13B H 0.3279 0.8778 0.5240 0.103 Uiso 1 1 calc R . .
C14 C 0.4629(8) 0.9222(4) 0.5468(4) 0.096(3) Uani 1 1 d . . .
H14A H 0.4658 0.9332 0.5059 0.116 Uiso 1 1 calc R . .
H14B H 0.4877 0.9582 0.5716 0.116 Uiso 1 1 calc R . .
C15 C 0.5291(6) 0.8657(3) 0.5646(3) 0.0633(17) Uani 1 1 d . . .
H15A H 0.5976 0.8773 0.5639 0.076 Uiso 1 1 calc R . .
H15B H 0.5110 0.8315 0.5362 0.076 Uiso 1 1 calc R . .
C16 C 0.5197(5) 0.8424(3) 0.6273(3) 0.0534(14) Uani 1 1 d . . .
H16 H 0.5447 0.8765 0.6552 0.064 Uiso 1 1 calc R . .
N21 N 0.9568(3) 0.39059(19) 0.54469(18) 0.0344(8) Uani 1 1 d . . .
H9N H 0.8977 0.4079 0.5291 0.041 Uiso 1 1 calc R . .
H10N H 1.0032 0.4062 0.5250 0.041 Uiso 1 1 calc R . .
N22 N 0.9510(3) 0.3166(2) 0.6441(2) 0.0532(12) Uani 1 1 d . . .
H11N H 1.0048 0.2934 0.6593 0.064 Uiso 1 1 calc R . .
H12N H 0.9070 0.3141 0.6692 0.064 Uiso 1 1 calc R . .
C21 C 0.9519(6) 0.3206(3) 0.5387(3) 0.0660(17) Uani 1 1 d . B .
H21 H 1.0212 0.3063 0.5459 0.079 Uiso 1 1 calc R . .
C22 C 0.9095(7) 0.2991(4) 0.4752(4) 0.086(3) Uani 1 1 d . . .
H22A H 0.9589 0.3054 0.4499 0.104 Uiso 0.50 1 calc PR A 1
H22B H 0.8517 0.3247 0.4596 0.104 Uiso 0.50 1 calc PR A 1
H22C H 0.8390 0.3089 0.4659 0.104 Uiso 0.50 1 d PR A 2
H22D H 0.9428 0.3214 0.4470 0.104 Uiso 0.50 1 d PR A 2
C23 C 0.8778(18) 0.2242(12) 0.4741(12) 0.104(7) Uiso 0.50 1 d P B 1
H23A H 0.8223 0.2184 0.4417 0.125 Uiso 0.50 1 calc PR B 1
H23B H 0.9330 0.1996 0.4644 0.125 Uiso 0.50 1 calc PR B 1
C24 C 0.8471(15) 0.1938(10) 0.5330(9) 0.094(6) Uiso 0.50 1 d P B 1
H24A H 0.7774 0.2024 0.5336 0.113 Uiso 0.50 1 calc PR B 1
H24B H 0.8561 0.1480 0.5326 0.113 Uiso 0.50 1 calc PR B 1
C25 C 0.9038(7) 0.2188(3) 0.5823(5) 0.099(3) Uani 1 1 d . . .
H25A H 0.9713 0.2035 0.5844 0.118 Uiso 0.50 1 calc PR B 1
H25B H 0.8797 0.2024 0.6170 0.118 Uiso 0.50 1 calc PR B 1
H25C H 0.8531 0.2022 0.6032 0.118 Uiso 0.50 1 d PR B 2
H25D H 0.9675 0.2012 0.6007 0.118 Uiso 0.50 1 d PR B 2
C26 C 0.9068(5) 0.2916(3) 0.5866(3) 0.0660(18) Uani 1 1 d . B .
H26 H 0.8373 0.3056 0.5797 0.079 Uiso 1 1 calc R . .
C23' C 0.9214(16) 0.2279(10) 0.4703(9) 0.085(5) Uiso 0.50 1 d P B 2
H23C H 0.8917 0.2141 0.4306 0.103 Uiso 0.50 1 calc PR B 2
H23D H 0.9915 0.2173 0.4766 0.103 Uiso 0.50 1 calc PR B 2
C24' C 0.8768(12) 0.1971(8) 0.5114(8) 0.068(4) Uiso 0.50 1 d P B 2
H24C H 0.8923 0.1522 0.5093 0.082 Uiso 0.50 1 calc PR B 2
H24D H 0.8054 0.2013 0.4990 0.082 Uiso 0.50 1 calc PR B 2
N31 N 1.0038(3) 0.51352(19) 0.62380(18) 0.0359(8) Uani 1 1 d D . .
H13N H 1.0669 0.5247 0.6222 0.043 Uiso 0.60 1 calc PR C 1
H14N H 0.9648 0.5256 0.5896 0.043 Uiso 0.60 1 calc PR C 1
H15N H 1.0554 0.5218 0.6052 0.043 Uiso 0.40 1 d PR C 2
H16N H 0.9481 0.5273 0.6002 0.043 Uiso 0.40 1 d PR C 2
N32 N 0.9859(4) 0.4436(3) 0.7233(2) 0.0604(14) Uani 1 1 d D . .
H17N H 0.9228 0.4405 0.7295 0.072 Uiso 0.60 1 calc PR D 1
H18N H 1.0240 0.4180 0.7495 0.072 Uiso 0.60 1 calc PR D 1
H19N H 0.9385 0.4221 0.7379 0.072 Uiso 0.40 1 d PR D 2
H20N H 1.0446 0.4378 0.7476 0.072 Uiso 0.40 1 d PR D 2
C31 C 0.9703(8) 0.5443(4) 0.6754(4) 0.0414(19) Uiso 0.60 1 d PD E 1
H31 H 0.8978 0.5407 0.6708 0.050 Uiso 0.60 1 calc PR E 1
C32 C 0.9989(9) 0.6121(5) 0.6856(6) 0.055(3) Uiso 0.60 1 d PD E 1
H32C H 1.0701 0.6152 0.6866 0.065 Uiso 0.60 1 calc PR E 1
H32D H 0.9670 0.6361 0.6511 0.065 Uiso 0.60 1 calc PR E 1
C33 C 0.9765(16) 0.6440(10) 0.7385(7) 0.098(6) Uiso 0.60 1 d PD E 1
H33A H 1.0061 0.6861 0.7417 0.117 Uiso 0.60 1 calc PR E 1
H33B H 0.9051 0.6488 0.7353 0.117 Uiso 0.60 1 calc PR E 1
C34 C 1.0154(13) 0.6071(8) 0.7914(7) 0.101(5) Uiso 0.60 1 d PD E 1
H34A H 0.9894 0.6251 0.8248 0.121 Uiso 0.60 1 calc PR E 1
H34B H 1.0871 0.6123 0.7997 0.121 Uiso 0.60 1 calc PR E 1
C35 C 0.9913(12) 0.5322(8) 0.7887(6) 0.088(4) Uiso 0.60 1 d PD E 1
H35A H 1.0294 0.5107 0.8229 0.105 Uiso 0.60 1 calc PR E 1
H35B H 0.9212 0.5251 0.7888 0.105 Uiso 0.60 1 calc PR E 1
C36 C 1.0190(7) 0.5074(4) 0.7327(4) 0.047(2) Uiso 0.60 1 d PD E 1
H36 H 1.0915 0.5087 0.7360 0.057 Uiso 0.60 1 calc PR E 1
C31' C 1.0160(16) 0.5490(9) 0.6803(9) 0.066(5) Uiso 0.40 1 d P E 2
H31' H 1.0853 0.5453 0.7004 0.080 Uiso 0.40 1 calc PR E 2
C32' C 0.9917(11) 0.6229(7) 0.6650(7) 0.041(3) Uiso 0.40 1 d P E 2
H32E H 1.0444 0.6415 0.6470 0.049 Uiso 0.40 1 calc PR E 2
H32F H 0.9299 0.6264 0.6369 0.049 Uiso 0.40 1 calc PR E 2
C33' C 0.983(3) 0.6563(18) 0.7185(17) 0.123(12) Uiso 0.40 1 d P E 2
H33C H 0.9472 0.6953 0.7069 0.148 Uiso 0.40 1 calc PR E 2
H33D H 1.0501 0.6686 0.7370 0.148 Uiso 0.40 1 calc PR E 2
C34' C 0.9376(19) 0.6270(12) 0.7639(13) 0.101(7) Uiso 0.40 1 d P E 2
H34C H 0.8661 0.6315 0.7525 0.121 Uiso 0.40 1 calc PR E 2
H34D H 0.9573 0.6508 0.8005 0.121 Uiso 0.40 1 calc PR E 2
C35' C 0.9603(12) 0.5573(8) 0.7772(7) 0.052(3) Uiso 0.40 1 d P E 2
H35C H 0.9113 0.5390 0.7984 0.063 Uiso 0.40 1 calc PR E 2
H35D H 1.0256 0.5526 0.8015 0.063 Uiso 0.40 1 calc PR E 2
C36' C 0.9567(15) 0.5235(9) 0.7155(9) 0.073(5) Uiso 0.40 1 d P E 2
H36' H 0.8881 0.5265 0.6940 0.088 Uiso 0.40 1 calc PR E 2
N41 N 0.1848(15) 0.2928(10) 0.8155(10) 0.134(7) Uiso 0.50 1 d PD . .
H41A H 0.1744 0.3067 0.7781 0.201 Uiso 0.50 1 d PR . .
H41B H 0.1527 0.2562 0.8175 0.201 Uiso 0.50 1 d PR . .
N42 N 0.201(2) 0.4321(14) 0.7996(13) 0.193(11) Uiso 0.50 1 d PD . .
H42C H 0.2104 0.3959 0.7811 0.290 Uiso 0.50 1 d PR . .
H42D H 0.2515 0.4585 0.7972 0.290 Uiso 0.50 1 d PR . .
C41 C 0.152(4) 0.339(2) 0.8519(19) 0.26(2) Uiso 0.50 1 d PD . .
H41 H 0.0815 0.3437 0.8346 0.310 Uiso 0.50 1 calc PR . .
C42 C 0.151(3) 0.335(2) 0.9222(17) 0.25(2) Uiso 0.50 1 d PD . .
H42A H 0.2184 0.3247 0.9409 0.297 Uiso 0.50 1 calc PR . .
H42B H 0.1107 0.2981 0.9279 0.297 Uiso 0.50 1 calc PR . .
C43 C 0.115(3) 0.3913(14) 0.9612(15) 0.173(12) Uiso 0.50 1 d PD . .
H43A H 0.0434 0.3962 0.9493 0.207 Uiso 0.50 1 calc PR . .
H43B H 0.1270 0.3782 1.0026 0.207 Uiso 0.50 1 calc PR . .
C44 C 0.165(3) 0.4587(16) 0.9568(17) 0.192(14) Uiso 0.50 1 d PD . .
H44A H 0.2251 0.4591 0.9867 0.230 Uiso 0.50 1 calc PR . .
H44B H 0.1206 0.4899 0.9694 0.230 Uiso 0.50 1 calc PR . .
C45 C 0.195(3) 0.4854(18) 0.897(2) 0.25(2) Uiso 0.50 1 d PD . .
H45A H 0.2602 0.5057 0.9049 0.306 Uiso 0.50 1 calc PR . .
H45B H 0.1465 0.5152 0.8773 0.306 Uiso 0.50 1 calc PR . .
C46 C 0.1975(18) 0.4209(12) 0.8595(11) 0.120(7) Uiso 0.50 1 d PD . .
H46 H 0.2681 0.4110 0.8724 0.144 Uiso 0.50 1 calc PR . .
O31 O 0.1709(4) 0.2654(3) 0.6850(3) 0.099(2) Uani 1 1 d . . .
O32 O 0.7732(4) 0.4319(4) 0.7559(2) 0.108(2) Uani 1 1 d . . .
O33 O 0.2417(8) 0.7037(5) 0.6741(5) 0.088(3) Uiso 0.60 1 d P F 1
O33' O 0.2595(12) 0.6787(8) 0.6990(8) 0.092(4) Uiso 0.40 1 d P G 2
O34 O 0.8056(10) 0.2718(7) 0.7247(6) 0.121(4) Uiso 0.60 1 d P H 1
O34' O 0.8274(16) 0.3079(12) 0.7502(10) 0.137(7) Uiso 0.40 1 d P I 2
O35 O 0.3464(10) 0.5732(7) 0.7616(7) 0.230(6) Uiso 1 1 d . . .
O36 O 0.5000 0.5000 0.5000 0.164(5) Uiso 1 2 d S . .
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'
Sb Sb -0.5866 1.5461 '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
_geom_angle_publ_flag
O2 Sb1 O5 91.61(11) . . ?
O2 Sb1 O1 96.59(11) . . ?
O5 Sb1 O1 94.32(11) . . ?
O3 Sb2 O1 95.89(11) . . ?
O3 Sb2 O4 95.89(12) . . ?
O1 Sb2 O4 97.55(11) . . ?
O9 V1 O6 111.45(15) . . ?
O9 V1 O8 107.06(15) . 3_666 ?
O6 V1 O8 90.50(11) . 3_666 ?
O9 V1 O7 109.51(14) . . ?
O6 V1 O7 138.92(11) . . ?
O8 V1 O7 80.42(11) 3_666 . ?
O9 V1 O4 104.56(15) . . ?
O6 V1 O4 78.10(11) . . ?
O8 V1 O4 148.38(12) 3_666 . ?
O7 V1 O4 88.97(11) . . ?
O9 V1 V4 110.06(13) . 3_666 ?
O6 V1 V4 122.25(8) . 3_666 ?
O8 V1 V4 39.29(8) 3_666 3_666 ?
O7 V1 V4 41.49(8) . 3_666 ?
O4 V1 V4 126.39(8) . 3_666 ?
O9 V1 V2 110.34(13) . . ?
O6 V1 V2 38.04(8) . . ?
O8 V1 V2 124.57(8) 3_666 . ?
O7 V1 V2 121.34(8) . . ?
O4 V1 V2 40.28(8) . . ?
V4 V1 V2 139.60(3) 3_666 . ?
O11 V2 O6 111.62(14) . . ?
O11 V2 O10 108.83(14) . . ?
O6 V2 O10 80.93(11) . . ?
O11 V2 O2 112.54(14) . . ?
O6 V2 O2 135.40(12) . . ?
O10 V2 O2 79.45(10) . . ?
O11 V2 O4 109.53(14) . . ?
O6 V2 O4 79.42(11) . . ?
O10 V2 O4 141.11(12) . . ?
O2 V2 O4 91.63(11) . . ?
O11 V2 V7 111.78(11) . . ?
O6 V2 V7 40.34(8) . . ?
O10 V2 V7 41.15(8) . . ?
O2 V2 V7 114.16(8) . . ?
O4 V2 V7 115.72(8) . . ?
O11 V2 V3 114.05(12) . . ?
O6 V2 V3 112.67(8) . . ?
O10 V2 V3 38.97(7) . . ?
O2 V2 V3 40.70(8) . . ?
O4 V2 V3 124.56(8) . . ?
V7 V2 V3 77.46(2) . . ?
O11 V2 V1 113.95(12) . . ?
O6 V2 V1 38.38(8) . . ?
O10 V2 V1 114.54(8) . . ?
O2 V2 V1 122.24(9) . . ?
O4 V2 V1 41.27(8) . . ?
V7 V2 V1 77.25(2) . . ?
V3 V2 V1 131.18(3) . . ?
O14 V3 O10 109.16(14) . . ?
O14 V3 O13 108.23(14) . . ?
O10 V3 O13 90.84(11) . . ?
O14 V3 O12 108.92(14) . . ?
O10 V3 O12 141.83(11) . . ?
O13 V3 O12 79.92(11) . . ?
O14 V3 O2 105.38(14) . . ?
O10 V3 O2 78.24(10) . . ?
O13 V3 O2 146.39(12) . . ?
O12 V3 O2 89.21(11) . . ?
O14 V3 V4 111.60(12) . . ?
O10 V3 V4 122.95(8) . . ?
O13 V3 V4 39.20(8) . . ?
O12 V3 V4 40.90(7) . . ?
O2 V3 V4 124.78(8) . . ?
O14 V3 V2 109.34(12) . . ?
O10 V3 V2 38.83(7) . . ?
O13 V3 V2 124.76(8) . . ?
O12 V3 V2 122.29(8) . . ?
O2 V3 V2 39.63(7) . . ?
V4 V3 V2 139.05(3) . . ?
O22 V4 O8 112.99(14) . . ?
O22 V4 O13 111.25(13) . . ?
O8 V4 O13 135.76(12) . . ?
O22 V4 O12 112.11(13) . . ?
O8 V4 O12 82.29(11) . . ?
O13 V4 O12 82.12(11) . . ?
O22 V4 O7 108.41(13) . 3_666 ?
O8 V4 O7 82.42(11) . 3_666 ?
O13 V4 O7 83.20(11) . 3_666 ?
O12 V4 O7 139.48(11) . 3_666 ?
O22 V4 V8 113.73(11) . . ?
O8 V4 V8 115.85(9) . . ?
O13 V4 V8 40.98(8) . . ?
O12 V4 V8 116.23(8) . . ?
O7 V4 V8 42.43(8) 3_666 . ?
O22 V4 V5 116.50(11) . . ?
O8 V4 V5 40.48(8) . . ?
O13 V4 V5 116.12(8) . . ?
O12 V4 V5 42.15(7) . . ?
O7 V4 V5 116.72(8) 3_666 . ?
V8 V4 V5 129.77(3) . . ?
O22 V4 V1 113.75(11) . 3_666 ?
O8 V4 V1 40.52(8) . 3_666 ?
O13 V4 V1 117.12(8) . 3_666 ?
O12 V4 V1 116.74(8) . 3_666 ?
O7 V4 V1 42.27(8) 3_666 3_666 ?
V8 V4 V1 81.03(2) . 3_666 ?
V5 V4 V1 78.76(2) . 3_666 ?
O22 V4 V3 116.27(11) . . ?
O8 V4 V3 115.28(8) . . ?
O13 V4 V3 40.59(8) . . ?
O12 V4 V3 41.72(7) . . ?
O7 V4 V3 116.80(8) 3_666 . ?
V8 V4 V3 78.62(2) . . ?
V5 V4 V3 80.23(2) . . ?
V1 V4 V3 129.97(3) 3_666 . ?
O16 V5 O8 108.06(14) . . ?
O16 V5 O15 110.21(14) . . ?
O8 V5 O15 90.05(11) . . ?
O16 V5 O12 107.64(14) . . ?
O8 V5 O12 80.66(11) . . ?
O15 V5 O12 142.06(11) . . ?
O16 V5 O5 106.24(14) . . ?
O8 V5 O5 145.69(12) . . ?
O15 V5 O5 78.79(11) . . ?
O12 V5 O5 88.44(11) . . ?
O16 V5 V4 109.71(11) . . ?
O8 V5 V4 39.43(8) . . ?
O15 V5 V4 123.17(8) . . ?
O12 V5 V4 41.56(7) . . ?
O5 V5 V4 124.92(8) . . ?
O16 V5 V6 111.32(11) . . ?
O8 V5 V6 123.66(8) . . ?
O15 V5 V6 39.08(8) . . ?
O12 V5 V6 121.51(8) . . ?
O5 V5 V6 39.85(8) . . ?
V4 V5 V6 138.97(3) . . ?
O17 V6 O18 110.55(14) . 3_666 ?
O17 V6 O15 109.76(15) . . ?
O18 V6 O15 81.00(11) 3_666 . ?
O17 V6 O5 111.73(14) . . ?
O18 V6 O5 137.38(11) 3_666 . ?
O15 V6 O5 80.13(11) . . ?
O17 V6 O3 109.47(15) . . ?
O18 V6 O3 78.26(11) 3_666 . ?
O15 V6 O3 139.98(11) . . ?
O5 V6 O3 92.60(12) . . ?
O17 V6 V7 112.44(12) . 3_666 ?
O18 V6 V7 40.15(8) 3_666 3_666 ?
O15 V6 V7 41.26(8) . 3_666 ?
O5 V6 V7 115.14(8) . 3_666 ?
O3 V6 V7 113.88(8) . 3_666 ?
O17 V6 V5 114.92(12) . . ?
O18 V6 V5 113.65(8) 3_666 . ?
O15 V6 V5 39.70(8) . . ?
O5 V6 V5 40.57(8) . . ?
O3 V6 V5 124.25(9) . . ?
V7 V6 V5 78.20(2) 3_666 . ?
O17 V6 V8 112.70(12) . 3_666 ?
O18 V6 V8 38.21(8) 3_666 3_666 ?
O15 V6 V8 114.36(8) . 3_666 ?
O5 V6 V8 123.58(9) . 3_666 ?
O3 V6 V8 40.31(8) . 3_666 ?
V7 V6 V8 76.69(2) 3_666 3_666 ?
V5 V6 V8 131.65(2) . 3_666 ?
O19 V7 O18 107.09(13) . . ?
O19 V7 O6 108.97(13) . . ?
O18 V7 O6 143.93(11) . . ?
O19 V7 O10 105.48(12) . . ?
O18 V7 O10 90.60(11) . . ?
O6 V7 O10 80.59(11) . . ?
O19 V7 O15 105.03(12) . 3_666 ?
O18 V7 O15 80.62(11) . 3_666 ?
O6 V7 O15 89.44(11) . 3_666 ?
O10 V7 O15 149.49(11) . 3_666 ?
O19 V7 V2 107.63(10) . . ?
O18 V7 V2 126.17(8) . . ?
O6 V7 V2 40.27(8) . . ?
O10 V7 V2 40.89(8) . . ?
O15 V7 V2 126.61(8) 3_666 . ?
O19 V7 V6 106.80(10) . 3_666 ?
O18 V7 V6 40.36(8) . 3_666 ?
O6 V7 V6 124.63(8) . 3_666 ?
O10 V7 V6 127.34(8) . 3_666 ?
O15 V7 V6 40.67(8) 3_666 3_666 ?
V2 V7 V6 145.56(3) . 3_666 ?
O20 V8 O13 105.66(14) . . ?
O20 V8 O18 112.56(14) . . ?
O13 V8 O18 91.34(11) . . ?
O20 V8 O7 107.39(14) . 3_666 ?
O13 V8 O7 81.79(11) . 3_666 ?
O18 V8 O7 139.83(11) . 3_666 ?
O20 V8 O3 106.15(14) . 3_666 ?
O13 V8 O3 148.17(12) . 3_666 ?
O18 V8 O3 77.48(11) . 3_666 ?
O7 V8 O3 87.79(11) 3_666 3_666 ?
O20 V8 V4 108.89(12) . . ?
O13 V8 V4 40.10(8) . . ?
O18 V8 V4 123.14(8) . . ?
O7 V8 V4 41.90(8) 3_666 . ?
O3 V8 V4 125.05(8) 3_666 . ?
O20 V8 V6 111.76(11) . 3_666 ?
O13 V8 V6 125.35(8) . 3_666 ?
O18 V8 V6 38.00(8) . 3_666 ?
O7 V8 V6 120.70(8) 3_666 3_666 ?
O3 V8 V6 39.73(8) 3_666 3_666 ?
V4 V8 V6 139.33(3) . 3_666 ?
O21 V9 N21 98.2(2) . . ?
O21 V9 O19 177.61(19) . . ?
N21 V9 O19 82.04(12) . . ?
O21 V9 N32 98.5(2) . . ?
N21 V9 N32 163.25(17) . . ?
O19 V9 N32 81.30(15) . . ?
O21 V9 N31 96.29(19) . . ?
N21 V9 N31 96.42(15) . . ?
O19 V9 N31 86.03(13) . . ?
N32 V9 N31 80.7(2) . . ?
O21 V9 N22 95.5(2) . . ?
N21 V9 N22 81.36(18) . . ?
O19 V9 N22 82.18(15) . . ?
N32 V9 N22 98.1(2) . . ?
N31 V9 N22 168.20(16) . . ?
O23 V10 O22 177.19(18) . . ?
O23 V10 N12 94.92(18) . . ?
O22 V10 N12 85.88(13) . . ?
O23 V10 N2 96.76(18) . . ?
O22 V10 N2 85.80(14) . . ?
N12 V10 N2 97.23(16) . . ?
O23 V10 N1 96.39(18) . . ?
O22 V10 N1 82.85(15) . . ?
N12 V10 N1 168.67(16) . . ?
N2 V10 N1 80.85(16) . . ?
O23 V10 N11 94.13(19) . . ?
O22 V10 N11 83.32(14) . . ?
N12 V10 N11 81.32(16) . . ?
N2 V10 N11 169.09(16) . . ?
N1 V10 N11 98.43(17) . . ?
Sb2 O1 Sb1 130.27(13) . . ?
V2 O2 Sb1 140.93(14) . . ?
V2 O2 V3 99.67(11) . . ?
Sb1 O2 V3 119.29(13) . . ?
Sb2 O3 V6 138.71(15) . . ?
Sb2 O3 V8 121.32(14) . 3_666 ?
V6 O3 V8 99.96(12) . 3_666 ?
Sb2 O4 V2 140.58(15) . . ?
Sb2 O4 V1 120.41(14) . . ?
V2 O4 V1 98.45(11) . . ?
V6 O5 Sb1 139.41(15) . . ?
V6 O5 V5 99.58(12) . . ?
Sb1 O5 V5 120.98(13) . . ?
V2 O6 V7 99.39(12) . . ?
V2 O6 V1 103.59(12) . . ?
V7 O6 V1 149.41(15) . . ?
V4 O7 V8 95.67(12) 3_666 3_666 ?
V4 O7 V1 96.24(11) 3_666 . ?
V8 O7 V1 147.12(14) 3_666 . ?
V4 O8 V5 100.09(12) . . ?
V4 O8 V1 100.19(12) . 3_666 ?
V5 O8 V1 148.18(15) . 3_666 ?
V2 O10 V3 102.21(11) . . ?
V2 O10 V7 97.96(12) . . ?
V3 O10 V7 146.34(14) . . ?
V4 O12 V5 96.29(11) . . ?
V4 O12 V3 97.38(11) . . ?
V5 O12 V3 146.38(14) . . ?
V4 O13 V8 98.92(12) . . ?
V4 O13 V3 100.21(12) . . ?
V8 O13 V3 146.05(15) . . ?
V6 O15 V7 98.06(12) . 3_666 ?
V6 O15 V5 101.21(12) . . ?
V7 O15 V5 146.58(14) 3_666 . ?
V7 O18 V6 99.48(12) . 3_666 ?
V7 O18 V8 148.22(15) . . ?
V6 O18 V8 103.79(12) 3_666 . ?
V7 O19 V9 151.75(17) . . ?
V4 O22 V10 141.72(17) . . ?
C1 N1 V10 107.1(3) . . ?
C6 N2 V10 110.3(3) . . ?
N1 C1 C6 107.3(4) . . ?
N1 C1 C2 113.6(5) . . ?
C6 C1 C2 111.6(4) . . ?
C3 C2 C1 110.6(6) . . ?
C4 C3 C2 111.0(6) . . ?
C5 C4 C3 111.4(6) . . ?
C4 C5 C6 112.7(7) . . ?
N2 C6 C5 113.5(5) . . ?
N2 C6 C1 108.2(4) . . ?
C5 C6 C1 111.2(5) . . ?
C11 N11 V10 109.3(3) . . ?
C16 N12 V10 107.7(3) . . ?
N11 C11 C16 108.8(5) . . ?
N11 C11 C12 112.8(5) . . ?
C16 C11 C12 112.1(5) . . ?
C13 C12 C11 111.6(6) . . ?
C12 C13 C14 111.8(7) . . ?
C15 C14 C13 112.8(6) . . ?
C14 C15 C16 111.0(6) . . ?
N12 C16 C11 108.7(4) . . ?
N12 C16 C15 114.1(5) . . ?
C11 C16 C15 112.1(5) . . ?
C21 N21 V9 108.6(4) . . ?
C26 N22 V9 110.0(4) . . ?
C26 C21 N21 111.2(5) . . ?
C26 C21 C22 116.1(7) . . ?
N21 C21 C22 112.7(6) . . ?
C23' C22 C21 109.6(10) . . ?
C23' C22 C23 22.4(10) . . ?
C21 C22 C23 110.8(11) . . ?
C24 C23 C22 118.6(17) . . ?
C25 C24 C23 110.2(17) . . ?
C24 C25 C26 116.4(11) . . ?
C24 C25 C24' 24.0(10) . . ?
C26 C25 C24' 109.5(9) . . ?
N22 C26 C21 111.0(5) . . ?
N22 C26 C25 115.1(6) . . ?
C21 C26 C25 112.1(7) . . ?
C24' C23' C22 110.6(16) . . ?
C23' C24' C25 119.2(14) . . ?
C31' N31 C31 24.3(7) . . ?
C31' N31 V9 113.0(8) . . ?
C31 N31 V9 107.2(4) . . ?
C36 N32 C36' 32.8(7) . . ?
C36 N32 V9 111.0(5) . . ?
C36' N32 V9 104.0(7) . . ?
N31 C31 C32 115.7(8) . . ?
N31 C31 C36 107.6(6) . . ?
C32 C31 C36 106.5(8) . . ?
C33 C32 C31 118.8(12) . . ?
C34 C33 C32 110.1(15) . . ?
C33 C34 C35 116.5(15) . . ?
C36 C35 C34 107.2(12) . . ?
N32 C36 C35 109.8(9) . . ?
N32 C36 C31 105.3(7) . . ?
C35 C36 C31 114.1(9) . . ?
C36' C31' N31 109.3(16) . . ?
C36' C31' C32' 112.9(17) . . ?
N31 C31' C32' 108.1(13) . . ?
C33' C32' C31' 109(2) . . ?
C32' C33' C34' 121(3) . . ?
C33' C34' C35' 117(2) . . ?
C34' C35' C36' 106.5(17) . . ?
C31' C36' C35' 115.1(17) . . ?
C31' C36' N32 107.2(15) . . ?
C35' C36' N32 112.2(14) . . ?
N41 C41 C42 128(4) . . ?
N41 C41 C46 125(3) . . ?
C42 C41 C46 91(3) . . ?
C41 C42 C43 125(3) . . ?
C44 C43 C42 116(3) . . ?
C43 C44 C45 123(3) . . ?
C44 C45 C46 101(3) . . ?
N42 C46 C45 113(3) . . ?
N42 C46 C41 98(2) . . ?
C45 C46 C41 144(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 O2 1.966(2) . ?
Sb1 O5 1.967(3) . ?
Sb1 O1 1.969(3) . ?
Sb2 O3 1.929(3) . ?
Sb2 O1 1.946(3) . ?
Sb2 O4 1.946(3) . ?
V1 O9 1.599(3) . ?
V1 O6 1.929(3) . ?
V1 O8 1.932(3) 3_666 ?
V1 O7 1.981(3) . ?
V1 O4 2.014(3) . ?
V1 V4 2.9270(9) 3_666 ?
V1 V2 3.0203(9) . ?
V2 O11 1.625(3) . ?
V2 O6 1.915(3) . ?
V2 O10 1.932(3) . ?
V2 O2 1.948(3) . ?
V2 O4 1.974(3) . ?
V2 V7 2.9226(8) . ?
V2 V3 3.0112(9) . ?
V3 O14 1.609(3) . ?
V3 O10 1.937(3) . ?
V3 O13 1.951(3) . ?
V3 O12 1.980(3) . ?
V3 O2 1.992(3) . ?
V3 V4 2.9507(9) . ?
V4 O22 1.673(3) . ?
V4 O8 1.883(3) . ?
V4 O13 1.895(3) . ?
V4 O12 1.948(3) . ?
V4 O7 1.951(3) 3_666 ?
V4 V8 2.9067(9) . ?
V4 V5 2.9189(9) . ?
V4 V1 2.9270(9) 3_666 ?
V5 O16 1.612(3) . ?
V5 O8 1.925(3) . ?
V5 O15 1.954(3) . ?
V5 O12 1.971(3) . ?
V5 O5 1.979(3) . ?
V5 V6 3.0004(9) . ?
V6 O17 1.620(3) . ?
V6 O18 1.923(3) 3_666 ?
V6 O15 1.928(3) . ?
V6 O5 1.950(3) . ?
V6 O3 1.969(3) . ?
V6 V7 2.9295(9) 3_666 ?
V6 V8 3.0341(9) 3_666 ?
V7 O19 1.644(2) . ?
V7 O18 1.915(3) . ?
V7 O6 1.918(3) . ?
V7 O10 1.942(3) . ?
V7 O15 1.951(3) 3_666 ?
V7 V6 2.9295(9) 3_666 ?
V8 O20 1.612(3) . ?
V8 O13 1.930(3) . ?
V8 O18 1.932(3) . ?
V8 O7 1.971(3) 3_666 ?
V8 O3 1.993(3) 3_666 ?
V8 V6 3.0341(9) 3_666 ?
V9 O21 1.601(3) . ?
V9 N21 2.100(4) . ?
V9 O19 2.116(3) . ?
V9 N32 2.118(5) . ?
V9 N31 2.127(4) . ?
V9 N22 2.134(5) . ?
V10 O23 1.600(3) . ?
V10 O22 2.105(3) . ?
V10 N12 2.117(4) . ?
V10 N2 2.124(4) . ?
V10 N1 2.124(4) . ?
V10 N11 2.135(4) . ?
O3 V8 1.993(3) 3_666 ?
O7 V4 1.951(3) 3_666 ?
O7 V8 1.971(3) 3_666 ?
O8 V1 1.932(3) 3_666 ?
O15 V7 1.951(3) 3_666 ?
O18 V6 1.923(3) 3_666 ?
N1 C1 1.482(7) . ?
N2 C6 1.482(7) . ?
C1 C6 1.515(7) . ?
C1 C2 1.531(8) . ?
C2 C3 1.520(11) . ?
C3 C4 1.519(12) . ?
C4 C5 1.495(11) . ?
C5 C6 1.507(8) . ?
N11 C11 1.482(7) . ?
N12 C16 1.464(7) . ?
C11 C16 1.511(9) . ?
C11 C12 1.529(8) . ?
C12 C13 1.502(10) . ?
C13 C14 1.515(12) . ?
C14 C15 1.504(10) . ?
C15 C16 1.535(8) . ?
N21 C21 1.477(7) . ?
N22 C26 1.444(9) . ?
C21 C26 1.475(10) . ?
C21 C22 1.531(10) . ?
C22 C23' 1.51(2) . ?
C22 C23 1.63(3) . ?
C23 C24 1.61(3) . ?
C24 C25 1.36(2) . ?
C25 C26 1.533(9) . ?
C25 C24' 1.66(2) . ?
C23' C24' 1.37(3) . ?
N31 C31' 1.472(19) . ?
N31 C31 1.483(9) . ?
N32 C36 1.419(10) . ?
N32 C36' 1.73(2) . ?
C31 C32 1.485(12) . ?
C31 C36 1.564(13) . ?
C32 C33 1.459(15) . ?
C33 C34 1.455(15) . ?
C34 C35 1.61(2) . ?
C35 C36 1.488(13) . ?
C31' C36' 1.35(3) . ?
C31' C32' 1.61(2) . ?
C32' C33' 1.43(4) . ?
C33' C34' 1.44(4) . ?
C34' C35' 1.52(3) . ?
C35' C36' 1.57(2) . ?
N41 C41 1.40(3) . ?
N42 C46 1.40(3) . ?
C41 C42 1.61(2) . ?
C41 C46 1.83(5) . ?
C42 C43 1.61(2) . ?
C43 C44 1.59(2) . ?
C44 C45 1.59(5) . ?
C45 C46 1.61(2) . ?
