#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:57:02 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178830 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/84/4108404.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_4108404
loop_
_publ_author_name
'Chien-Tien Chen'
'Ya-Hui Lin'
'Ting-Shen Kuo'
_publ_section_title
;
 Directed Assembly of Chiral Oxidovanadium(V) Methoxides into C4-Symmetric
 Metal(I) Vanadate-Centered Quadruplexes: Synergistic K+- and Ag+-specific
 Transport
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12842
_journal_page_last               12843
_journal_paper_doi               10.1021/ja8051552
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C56 H70 Cl8 K N4 O26 V5'
_chemical_formula_sum            'C56 H70 Cl8 K N4 O26 V5'
_chemical_formula_weight         1792.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 103.1670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2879(4)
_cell_length_b                   12.7171(4)
_cell_length_c                   20.9195(7)
_cell_measurement_reflns_used    77387
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     3960.2(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28068
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.8922
_exptl_absorpt_correction_T_min  0.7926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         12681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1153P)²+5.2627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2152
_reflns_number_gt                9242
_reflns_number_total             12681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8051552_si_002_2.cif
_cod_data_source_block           6161
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4108404
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.19003(11) 0.2535(14) 0.29640(8) 0.0345(4) Uani 1 1 d . . .
V2 V 0.26030(10) 0.3039(14) 0.44103(8) 0.0305(4) Uani 1 1 d . . .
V3 V 0.32664(11) 0.4113(14) 0.26827(8) 0.0384(4) Uani 1 1 d . . .
V4 V 0.07029(12) 0.3408(14) 0.16904(9) 0.0458(5) Uani 1 1 d . . .
V5 V 0.01213(11) 0.2296(14) 0.33597(8) 0.0358(4) Uani 1 1 d . . .
K1 K 0.09591(16) 0.5771(14) 0.33963(12) 0.0470(6) Uani 1 1 d . . .
Cl1 Cl 0.11744(17) -0.2382(14) 0.46914(13) 0.0438(6) Uani 1 1 d . . .
Cl2 Cl 0.39342(18) -0.0114(14) 0.42040(16) 0.0543(7) Uani 1 1 d . . .
Cl3 Cl 0.6757(2) 0.0960(14) 0.48077(16) 0.0696(9) Uani 1 1 d . . .
Cl4 Cl 0.4540(2) 0.0883(14) 0.23965(17) 0.0711(9) Uani 1 1 d . . .
Cl5 Cl 0.4380(5) 0.1512(15) 0.0358(4) 0.195(4) Uani 1 1 d . . .
Cl6 Cl 0.1542(5) 0.0113(14) 0.1196(3) 0.146(2) Uani 1 1 d . . .
Cl7 Cl -0.1695(2) -0.1598(14) 0.08068(16) 0.0754(10) Uani 1 1 d . . .
Cl8 Cl 0.0840(2) -0.1181(14) 0.30419(15) 0.0636(8) Uani 1 1 d . . .
O1 O 0.2258(5) 0.1399(15) 0.2843(3) 0.0425(17) Uani 1 1 d . . .
O2 O 0.3487(4) 0.3531(15) 0.4862(3) 0.0399(16) Uani 1 1 d . . .
O3 O 0.3467(5) 0.4682(15) 0.2060(4) 0.056(2) Uani 1 1 d . . .
O4 O -0.0323(5) 0.3400(16) 0.1342(4) 0.066(2) Uani 1 1 d . . .
O5 O -0.0213(5) 0.2102(15) 0.4012(3) 0.0451(17) Uani 1 1 d . . .
O6 O 0.2785(4) 0.3222(15) 0.3591(3) 0.0342(15) Uani 1 1 d . . .
O7 O 0.2249(4) 0.3417(15) 0.2349(3) 0.0381(15) Uani 1 1 d . . .
O8 O 0.0732(4) 0.2689(15) 0.2439(3) 0.0424(16) Uani 1 1 d . . .
O9 O 0.1321(4) 0.2395(15) 0.3658(3) 0.0342(14) Uani 1 1 d . . .
O10 O 0.1839(4) 0.4266(15) 0.4401(3) 0.0340(15) Uani 1 1 d . . .
O11 O 0.0731(4) 0.5117(15) 0.4709(3) 0.0411(16) Uani 1 1 d . . .
O12 O 0.2953(4) 0.1647(15) 0.4540(3) 0.0366(15) Uani 1 1 d . . .
O13 O 0.4057(4) 0.2960(15) 0.2744(3) 0.0425(16) Uani 1 1 d . . .
O14 O 0.2684(5) 0.5305(15) 0.3003(3) 0.0450(17) Uani 1 1 d . . .
O15 O 0.2718(5) 0.6730(15) 0.3590(4) 0.0494(19) Uani 1 1 d . . .
O16 O 0.1099(6) 0.2331(15) 0.1235(4) 0.063(2) Uani 1 1 d . . .
O17 O 0.0716(5) 0.4800(15) 0.2083(3) 0.0470(18) Uani 1 1 d . . .
O18 O 0.0950(6) 0.6501(15) 0.2122(4) 0.066(2) Uani 1 1 d . . .
O19 O -0.0888(5) 0.5217(15) 0.2918(4) 0.063(2) Uani 1 1 d . . .
O20 O -0.0079(5) 0.3799(15) 0.3310(3) 0.0447(17) Uani 1 1 d . . .
O21 O 0.0115(5) 0.0911(15) 0.3045(3) 0.0439(17) Uani 1 1 d . . .
O22 O 0.2536(10) 0.7839(19) 0.2073(7) 0.136(5) Uiso 1 1 d . . .
O23 O 0.703(2) 0.265(4) 0.0806(18) 0.167(13) Uiso 0.50 1 d P A 3
O23A O 0.695(2) 0.342(4) 0.0954(18) 0.163(13) Uiso 0.50 1 d P A 4
O24 O 0.536(2) 0.447(3) 0.1023(18) 0.155(11) Uiso 0.50 1 d P . .
N1 N 0.1695(5) 0.2590(15) 0.5000(3) 0.0294(16) Uani 1 1 d . . .
N2 N 0.4225(6) 0.4639(16) 0.3524(5) 0.049(2) Uani 1 1 d . . .
N3 N 0.1367(6) 0.4389(16) 0.1144(4) 0.046(2) Uani 1 1 d . . .
N4 N -0.1069(5) 0.2470(16) 0.2614(4) 0.0385(18) Uani 1 1 d . . .
C1 C 0.1245(6) 0.4360(16) 0.4759(5) 0.034(2) Uani 1 1 d . . .
C2 C 0.1243(6) 0.3466(15) 0.5255(5) 0.034(2) Uani 1 1 d . . .
H2 H 0.0615 0.3255 0.5208 0.041 Uiso 1 1 calc R . .
C3 C 0.1613(7) 0.3695(16) 0.5977(5) 0.043(2) Uani 1 1 d . . .
C4 C 0.1242(8) 0.4752(17) 0.6152(6) 0.058(3) Uani 1 1 d . . .
H4A H 0.1478 0.4901 0.6608 0.087 Uiso 1 1 calc R . .
H4B H 0.0598 0.4717 0.6065 0.087 Uiso 1 1 calc R . .
H4C H 0.1417 0.5299 0.5890 0.087 Uiso 1 1 calc R . .
C5 C 0.1344(9) 0.2775(18) 0.6380(6) 0.069(4) Uani 1 1 d . . .
H5A H 0.1577 0.2901 0.6839 0.103 Uiso 1 1 calc R . .
H5B H 0.1588 0.2129 0.6257 0.103 Uiso 1 1 calc R . .
H5C H 0.0701 0.2724 0.6291 0.103 Uiso 1 1 calc R . .
C6 C 0.2640(7) 0.3795(17) 0.6119(6) 0.056(3) Uani 1 1 d . . .
H6A H 0.2870 0.3937 0.6577 0.084 Uiso 1 1 calc R . .
H6B H 0.2800 0.4361 0.5863 0.084 Uiso 1 1 calc R . .
H6C H 0.2893 0.3151 0.6004 0.084 Uiso 1 1 calc R . .
C7 C 0.1376(7) 0.1659(16) 0.5026(4) 0.037(2) Uani 1 1 d . . .
H7 H 0.0870 0.1591 0.5199 0.044 Uiso 1 1 calc R . .
C8 C 0.1744(6) 0.0705(16) 0.4808(4) 0.031(2) Uani 1 1 d . . .
C9 C 0.1311(6) -0.0263(16) 0.4838(4) 0.030(2) Uani 1 1 d . . .
H9 H 0.0773 -0.0289 0.4974 0.036 Uiso 1 1 calc R . .
C10 C 0.1695(6) -0.1182(16) 0.4663(4) 0.031(2) Uani 1 1 d . . .
C11 C 0.2499(7) -0.1118(16) 0.4449(5) 0.041(2) Uani 1 1 d . . .
H11 H 0.2754 -0.1726 0.4324 0.049 Uiso 1 1 calc R . .
C12 C 0.2904(6) -0.0184(16) 0.4424(5) 0.034(2) Uani 1 1 d . . .
C13 C 0.2531(6) 0.0753(16) 0.4571(4) 0.034(2) Uani 1 1 d . . .
C14 C 0.3091(8) 0.6010(17) 0.3419(6) 0.054(3) Uani 1 1 d . . .
C15 C 0.4096(7) 0.5729(16) 0.3709(6) 0.051(3) Uani 1 1 d . . .
H15 H 0.4180 0.5735 0.4188 0.061 Uiso 1 1 calc R . .
C16 C 0.4805(10) 0.6502(17) 0.3546(7) 0.071(4) Uani 1 1 d . . .
C17 C 0.4650(11) 0.7636(18) 0.3767(9) 0.104(6) Uani 1 1 d . . .
H17A H 0.4657 0.7637 0.4227 0.156 Uiso 1 1 calc R . .
H17B H 0.4079 0.7886 0.3523 0.156 Uiso 1 1 calc R . .
H17C H 0.5118 0.8086 0.3687 0.156 Uiso 1 1 calc R . .
C18 C 0.5792(9) 0.609(2) 0.3857(10) 0.106(6) Uani 1 1 d . . .
H18A H 0.5876 0.6044 0.4325 0.160 Uiso 1 1 calc R . .
H18B H 0.6221 0.6579 0.3754 0.160 Uiso 1 1 calc R . .
H18C H 0.5875 0.5415 0.3681 0.160 Uiso 1 1 calc R . .
C19 C 0.4721(13) 0.6536(18) 0.2827(9) 0.103(6) Uani 1 1 d . . .
H19A H 0.4764 0.5836 0.2665 0.155 Uiso 1 1 calc R . .
H19B H 0.5194 0.6962 0.2731 0.155 Uiso 1 1 calc R . .
H19C H 0.4150 0.6833 0.2618 0.155 Uiso 1 1 calc R . .
C20 C 0.4771(6) 0.4054(17) 0.3950(5) 0.044(3) Uani 1 1 d . . .
H20 H 0.5036 0.4345 0.4356 0.052 Uiso 1 1 calc R . .
C21 C 0.4977(6) 0.3021(16) 0.3830(5) 0.040(2) Uani 1 1 d . . .
C22 C 0.5633(7) 0.2528(17) 0.4316(5) 0.049(3) Uani 1 1 d . . .
H22 H 0.5863 0.2859 0.4715 0.059 Uiso 1 1 calc R . .
C23 C 0.5932(9) 0.1535(18) 0.4189(7) 0.070(3) Uani 1 1 d . . .
C24 C 0.5597(7) 0.1020(16) 0.3622(5) 0.049(3) Uani 1 1 d . . .
H24 H 0.5790 0.0343 0.3557 0.059 Uiso 1 1 calc R . .
C25 C 0.4958(7) 0.1519(16) 0.3137(5) 0.044(3) Uani 1 1 d . . .
C26 C 0.4645(6) 0.2516(16) 0.3238(5) 0.038(2) Uani 1 1 d . . .
C27 C 0.0939(8) 0.5680(17) 0.1839(6) 0.055(3) Uani 1 1 d . . .
C28 C 0.1248(8) 0.5526(17) 0.1184(5) 0.057(3) Uani 1 1 d . B .
H28 H 0.1825 0.5881 0.1212 0.069 Uiso 1 1 calc R . .
C29 C 0.0529(9) 0.5992(18) 0.0598(6) 0.071(4) Uani 1 1 d . . .
C30 C -0.0396(9) 0.573(2) 0.0629(7) 0.091(5) Uani 1 1 d . B .
H30A H -0.0506 0.5972 0.1039 0.136 Uiso 1 1 calc R . .
H30B H -0.0479 0.4984 0.0595 0.136 Uiso 1 1 calc R . .
H30C H -0.0808 0.6069 0.0273 0.136 Uiso 1 1 calc R . .
C31 C 0.0657(11) 0.7265(18) 0.0675(7) 0.090(5) Uani 1 1 d . B .
H31A H 0.1264 0.7448 0.0666 0.135 Uiso 1 1 calc R . .
H31B H 0.0534 0.7485 0.1084 0.135 Uiso 1 1 calc R . .
H31C H 0.0250 0.7609 0.0319 0.135 Uiso 1 1 calc R . .
C32 C 0.092(2) 0.578(3) 0.0014(13) 0.052(8) Uiso 0.58(7) 1 d P B 1
H32A H 0.1531 0.6018 0.0106 0.078 Uiso 0.58(7) 1 calc PR B 1
H32B H 0.0577 0.6155 -0.0360 0.078 Uiso 0.58(7) 1 calc PR B 1
H32C H 0.0897 0.5042 -0.0077 0.078 Uiso 0.58(7) 1 calc PR B 1
C32A C 0.061(3) 0.542(3) -0.0132(15) 0.040(10) Uiso 0.42(7) 1 d P B 2
H32D H 0.1195 0.5541 -0.0206 0.060 Uiso 0.42(7) 1 calc PR B 2
H32E H 0.0165 0.5726 -0.0484 0.060 Uiso 0.42(7) 1 calc PR B 2
H32F H 0.0502 0.4679 -0.0113 0.060 Uiso 0.42(7) 1 calc PR B 2
C33 C 0.2047(7) 0.4086(17) 0.0890(5) 0.055(3) Uani 1 1 d . . .
H33 H 0.2366 0.4599 0.0723 0.066 Uiso 1 1 calc R . .
C34 C 0.2314(9) 0.3013(19) 0.0861(5) 0.066(4) Uani 1 1 d . . .
C35 C 0.3101(12) 0.2811(19) 0.0659(8) 0.097(4) Uani 1 1 d . . .
H35 H 0.3465 0.3344 0.0562 0.117 Uiso 1 1 calc R . .
C36 C 0.3307(9) 0.1741(18) 0.0613(7) 0.070(3) Uani 1 1 d . . .
C37 C 0.2899(13) 0.095(2) 0.0816(8) 0.097(4) Uani 1 1 d . . .
H37 H 0.3129 0.0272 0.0825 0.117 Uiso 1 1 calc R . .
C38 C 0.2140(13) 0.114(2) 0.1012(6) 0.097(6) Uani 1 1 d . . .
C39 C 0.1850(10) 0.2195(17) 0.1040(6) 0.061(3) Uani 1 1 d . . .
C40 C -0.0811(7) 0.4282(17) 0.2959(5) 0.047(3) Uani 1 1 d . . .
C41 C -0.1522(7) 0.3494(16) 0.2596(5) 0.047(3) Uani 1 1 d . . .
H41 H -0.1709 0.3715 0.2136 0.057 Uiso 1 1 calc R . .
C42 C -0.2381(8) 0.3475(17) 0.2894(6) 0.061(3) Uani 1 1 d . . .
C43 C -0.2129(9) 0.331(2) 0.3633(7) 0.094(5) Uani 1 1 d . . .
H43A H -0.1733 0.3866 0.3833 0.141 Uiso 1 1 calc R . .
H43B H -0.1832 0.2647 0.3730 0.141 Uiso 1 1 calc R . .
H43C H -0.2662 0.3322 0.3802 0.141 Uiso 1 1 calc R . .
C44 C -0.2866(10) 0.4553(19) 0.2731(10) 0.106(6) Uani 1 1 d . . .
H44A H -0.2481 0.5107 0.2944 0.158 Uiso 1 1 calc R . .
H44B H -0.3413 0.4553 0.2883 0.158 Uiso 1 1 calc R . .
H44C H -0.3002 0.4663 0.2265 0.158 Uiso 1 1 calc R . .
C45 C -0.3018(9) 0.2635(19) 0.2551(8) 0.085(5) Uani 1 1 d . . .
H45A H -0.3172 0.2774 0.2088 0.128 Uiso 1 1 calc R . .
H45B H -0.3553 0.2639 0.2718 0.128 Uiso 1 1 calc R . .
H45C H -0.2733 0.1960 0.2629 0.128 Uiso 1 1 calc R . .
C46 C -0.1342(6) 0.1874(16) 0.2115(5) 0.039(2) Uani 1 1 d . . .
H46 H -0.1795 0.2127 0.1775 0.046 Uiso 1 1 calc R . .
C47 C -0.0983(6) 0.0812(17) 0.2042(5) 0.043(2) Uani 1 1 d . . .
C48 C -0.1418(7) 0.0205(17) 0.1510(5) 0.047(3) Uani 1 1 d . . .
H48 H -0.1882 0.0488 0.1190 0.057 Uiso 1 1 calc R . .
C49 C -0.1147(8) -0.0834(17) 0.1463(6) 0.056(3) Uani 1 1 d . . .
C50 C -0.0444(7) -0.1269(16) 0.1938(5) 0.045(3) Uani 1 1 d . . .
H50 H -0.0269 -0.1963 0.1905 0.054 Uiso 1 1 calc R . .
C51 C -0.0021(7) -0.0656(16) 0.2448(5) 0.042(2) Uani 1 1 d . . .
C52 C -0.0283(7) 0.0386(16) 0.2517(5) 0.040(2) Uani 1 1 d . . .
C53 C 0.282(2) 0.891(3) 0.2422(15) 0.187(11) Uiso 1 1 d . . .
C54 C 0.747(2) 0.358(3) 0.0501(15) 0.172(10) Uiso 1 1 d . . .
C55 C 0.514(4) 0.398(5) 0.153(3) 0.156(18) Uiso 0.50 1 d P . .
O27 O -0.193(3) 0.634(4) 0.189(2) 0.199(16) Uiso 0.50 1 d P . .
O28 O 0.417(2) 0.472(3) 0.001(2) 0.179(14) Uiso 0.50 1 d P . .
C57 C 0.332(4) 0.616(5) 0.051(3) 0.16(2) Uiso 0.50 1 d P C 5
O26 O 0.395(3) 0.568(4) 0.065(2) 0.203(17) Uiso 0.50 1 d P C 5
O26A O 0.3439 0.6010 -0.0693 0.24(2) Uiso 0.50 1 d P D 6
C57A C 0.318(3) 0.627(4) -0.005(3) 0.145(17) Uiso 0.50 1 d P D 6
C56 C 0.394(4) 0.796(5) 0.111(3) 0.164(19) Uiso 0.50 1 d P E 6
O25 O 0.330(2) 0.734(3) 0.1063(14) 0.133(9) Uiso 0.50 1 d P E 6
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O1 V1 O9 106.2(3) .
O1 V1 O6 108.4(3) .
O9 V1 O6 84.0(3) .
O1 V1 O7 105.9(3) .
O9 V1 O7 148.0(3) .
O6 V1 O7 85.9(3) .
O1 V1 O8 108.5(3) .
O9 V1 O8 84.7(3) .
O6 V1 O8 143.0(3) .
O7 V1 O8 85.3(3) .
O1 V1 V5 108.4(3) .
O9 V1 V5 33.61(19) .
O6 V1 V5 113.91(19) .
O7 V1 V5 131.3(2) .
O8 V1 V5 51.6(2) .
O1 V1 V2 107.1(3) .
O9 V1 V2 51.04(18) .
O6 V1 V2 33.81(18) .
O7 V1 V2 117.8(2) .
O8 V1 V2 129.2(2) .
V5 V1 V2 83.40(6) .
O1 V1 V3 107.0(3) .
O9 V1 V3 132.7(2) .
O6 V1 V3 53.89(18) .
O7 V1 V3 32.7(2) .
O8 V1 V3 114.8(2) .
V5 V1 V3 144.57(7) .
V2 V1 V3 87.19(6) .
O1 V1 V4 110.5(3) .
O9 V1 V4 114.3(2) .
O6 V1 V4 129.1(2) .
O7 V1 V4 52.8(2) .
O8 V1 V4 32.7(2) .
V5 V1 V4 83.04(6) .
V2 V1 V4 142.35(7) .
V3 V1 V4 83.90(6) .
O2 V2 O6 102.6(3) .
O2 V2 O12 96.4(3) .
O6 V2 O12 99.2(3) .
O2 V2 O10 96.7(3) .
O6 V2 O10 96.2(3) .
O12 V2 O10 157.1(3) .
O2 V2 N1 109.8(3) .
O6 V2 N1 147.2(3) .
O12 V2 N1 82.2(3) .
O10 V2 N1 75.7(3) .
O2 V2 O9 174.7(3) .
O6 V2 O9 72.4(2) .
O12 V2 O9 86.2(3) .
O10 V2 O9 82.3(2) .
N1 V2 O9 75.1(2) .
O2 V2 V1 137.2(2) .
O6 V2 V1 35.07(18) .
O12 V2 V1 88.2(2) .
O10 V2 V1 94.79(19) .
N1 V2 V1 113.0(2) .
O9 V2 V1 38.03(15) .
O3 V3 O7 102.7(4) .
O3 V3 O13 99.8(4) .
O7 V3 O13 97.4(3) .
O3 V3 O14 96.6(4) .
O7 V3 O14 95.4(3) .
O13 V3 O14 156.3(3) .
O3 V3 N2 108.1(4) .
O7 V3 N2 148.6(3) .
O13 V3 N2 83.0(3) .
O14 V3 N2 75.8(3) .
O3 V3 O6 173.9(3) .
O7 V3 O6 71.8(2) .
O13 V3 O6 83.6(3) .
O14 V3 O6 81.6(3) .
N2 V3 O6 77.1(3) .
O3 V3 V1 136.9(3) .
O7 V3 V1 34.5(2) .
O13 V3 V1 86.1(2) .
O14 V3 V1 93.4(2) .
N2 V3 V1 114.9(3) .
O6 V3 V1 37.86(14) .
O4 V4 O8 103.0(4) .
O4 V4 O16 99.5(4) .
O8 V4 O16 97.2(3) .
O4 V4 O17 96.6(4) .
O8 V4 O17 95.7(3) .
O16 V4 O17 156.5(4) .
O4 V4 N3 107.8(4) .
O8 V4 N3 148.5(3) .
O16 V4 N3 84.5(4) .
O17 V4 N3 74.4(3) .
O4 V4 O7 173.7(4) .
O8 V4 O7 71.6(3) .
O16 V4 O7 84.6(3) .
O17 V4 O7 81.0(3) .
N3 V4 O7 77.3(3) .
O4 V4 V1 137.2(3) .
O8 V4 V1 34.3(2) .
O16 V4 V1 88.8(3) .
O17 V4 V1 90.9(2) .
N3 V4 V1 114.8(3) .
O7 V4 V1 37.52(15) .
O5 V5 O9 102.5(3) .
O5 V5 O21 100.3(3) .
O9 V5 O21 96.3(3) .
O5 V5 O20 97.0(3) .
O9 V5 O20 94.9(3) .
O21 V5 O20 156.8(3) .
O5 V5 N4 105.0(3) .
O9 V5 N4 151.9(3) .
O21 V5 N4 84.6(3) .
O20 V5 N4 76.0(3) .
O5 V5 O8 174.6(3) .
O9 V5 O8 73.1(2) .
O21 V5 O8 83.4(3) .
O20 V5 O8 80.5(3) .
N4 V5 O8 79.2(3) .
O5 V5 V1 137.5(3) .
O9 V5 V1 35.13(19) .
O21 V5 V1 86.1(2) .
O20 V5 V1 91.6(2) .
N4 V5 V1 117.5(2) .
O8 V5 V1 38.34(16) .
O18 K1 O19 87.6(3) .
O18 K1 O15 78.4(3) .
O19 K1 O15 164.6(3) .
O18 K1 O10 142.6(2) .
O19 K1 O10 110.2(2) .
O15 K1 O10 85.1(2) .
O18 K1 O20 109.6(2) .
O19 K1 O20 45.2(2) .
O15 K1 O20 146.7(2) .
O10 K1 O20 69.03(19) .
O18 K1 O17 44.5(2) .
O19 K1 O17 70.6(2) .
O15 K1 O17 102.8(2) .
O10 K1 O17 109.49(19) .
O20 K1 O17 68.7(2) .
O18 K1 O11 172.6(2) .
O19 K1 O11 86.6(2) .
O15 K1 O11 106.8(2) .
O10 K1 O11 44.35(17) .
O20 K1 O11 69.10(19) .
O17 K1 O11 136.7(2) .
O18 K1 O14 67.7(2) .
O19 K1 O14 135.7(2) .
O15 K1 O14 43.47(19) .
O10 K1 O14 77.23(19) .
O20 K1 O14 108.1(2) .
O17 K1 O14 66.1(2) .
O11 K1 O14 119.7(2) .
O18 K1 C27 21.3(2) .
O19 K1 C27 81.8(3) .
O15 K1 C27 87.2(3) .
O10 K1 C27 126.3(3) .
O20 K1 C27 91.5(3) .
O17 K1 C27 23.7(3) .
O11 K1 C27 160.3(3) .
O14 K1 C27 61.7(3) .
O18 K1 C40 95.8(3) .
O19 K1 C40 21.3(2) .
O15 K1 C40 165.8(2) .
O10 K1 C40 92.2(2) .
O20 K1 C40 24.3(2) .
O17 K1 C40 64.9(2) .
O11 K1 C40 80.3(2) .
O14 K1 C40 122.3(2) .
C27 K1 C40 83.2(3) .
O18 K1 C14 76.9(3) .
O19 K1 C14 158.6(3) .
O15 K1 C14 20.9(2) .
O10 K1 C14 75.9(3) .
O20 K1 C14 127.0(3) .
O17 K1 C14 88.1(3) .
O11 K1 C14 109.9(3) .
O14 K1 C14 23.6(2) .
C27 K1 C14 78.4(3) .
C40 K1 C14 145.2(3) .
O18 K1 C1 164.4(2) .
O19 K1 C1 95.4(2) .
O15 K1 C1 99.9(2) .
O10 K1 C1 23.2(2) .
O20 K1 C1 63.6(2) .
O17 K1 C1 122.5(2) .
O11 K1 C1 21.7(2) .
O14 K1 C1 100.2(2) .
C27 K1 C1 144.3(3) .
C40 K1 C1 82.2(3) .
C14 K1 C1 95.9(3) .
C10 Cl1 K1 121.5(3) 1_545
V2 O6 V1 111.1(3) .
V2 O6 V3 157.7(3) .
V1 O6 V3 88.3(2) .
V3 O7 V1 112.7(3) .
V3 O7 V4 149.8(3) .
V1 O7 V4 89.7(3) .
V4 O8 V1 113.0(4) .
V4 O8 V5 150.8(4) .
V1 O8 V5 90.1(3) .
V5 O9 V1 111.3(3) .
V5 O9 V2 151.5(3) .
V1 O9 V2 90.9(2) .
C1 O10 V2 124.1(6) .
C1 O10 K1 94.9(5) .
V2 O10 K1 135.0(3) .
C1 O11 K1 95.2(6) .
C13 O12 V2 134.8(6) .
C26 O13 V3 133.8(6) .
C14 O14 V3 125.3(7) .
C14 O14 K1 89.8(6) .
V3 O14 K1 138.3(3) .
C14 O15 K1 97.4(7) .
C39 O16 V4 132.0(8) .
C27 O17 V4 126.3(7) .
C27 O17 K1 91.0(6) .
V4 O17 K1 139.2(3) .
C27 O18 K1 100.1(7) .
C40 O19 K1 98.5(7) .
C40 O20 V5 125.7(7) .
C40 O20 K1 90.9(6) .
V5 O20 K1 139.4(3) .
C52 O21 V5 137.3(7) .
C7 N1 C2 117.9(7) .
C7 N1 V2 125.0(6) .
C2 N1 V2 115.3(5) .
C20 N2 C15 117.5(9) .
C20 N2 V3 126.8(7) .
C15 N2 V3 114.1(7) .
C33 N3 C28 115.4(10) .
C33 N3 V4 124.4(8) .
C28 N3 V4 118.3(7) .
C46 N4 C41 116.0(8) .
C46 N4 V5 127.1(7) .
C41 N4 V5 115.6(6) .
O11 C1 O10 122.4(9) .
O11 C1 C2 122.4(8) .
O10 C1 C2 115.2(8) .
O11 C1 K1 63.1(5) .
O10 C1 K1 61.9(5) .
C2 C1 K1 163.7(6) .
N1 C2 C3 114.0(8) .
N1 C2 C1 104.0(7) .
C3 C2 C1 118.2(8) .
N1 C2 H2 106.6 .
C3 C2 H2 106.6 .
C1 C2 H2 106.6 .
C2 C3 C4 109.3(8) .
C2 C3 C6 109.9(8) .
C4 C3 C6 107.4(9) .
C2 C3 C5 108.1(8) .
C4 C3 C5 111.9(9) .
C6 C3 C5 110.2(10) .
C3 C4 H4A 109.5 .
C3 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C3 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
C3 C5 H5A 109.5 .
C3 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C3 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C3 C6 H6A 109.5 .
C3 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C3 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
N1 C7 C8 125.3(9) .
N1 C7 H7 117.4 .
C8 C7 H7 117.4 .
C13 C8 C9 120.3(8) .
C13 C8 C7 119.9(8) .
C9 C8 C7 119.7(8) .
C10 C9 C8 119.4(8) .
C10 C9 H9 120.3 .
C8 C9 H9 120.3 .
C9 C10 C11 119.2(8) .
C9 C10 Cl1 120.5(7) .
C11 C10 Cl1 120.3(7) .
C12 C11 C10 120.5(9) .
C12 C11 H11 119.8 .
C10 C11 H11 119.8 .
C11 C12 C13 122.3(8) .
C11 C12 Cl2 120.5(7) .
C13 C12 Cl2 117.2(7) .
O12 C13 C12 120.1(8) .
O12 C13 C8 121.6(8) .
C12 C13 C8 118.1(9) .
O15 C14 O14 123.2(11) .
O15 C14 C15 124.2(10) .
O14 C14 C15 112.3(10) .
O15 C14 K1 61.7(6) .
O14 C14 K1 66.7(6) .
C15 C14 K1 151.2(8) .
N2 C15 C16 113.4(9) .
N2 C15 C14 107.1(9) .
C16 C15 C14 116.3(10) .
N2 C15 H15 106.5 .
C16 C15 H15 106.5 .
C14 C15 H15 106.5 .
C19 C16 C17 107.0(13) .
C19 C16 C15 109.7(11) .
C17 C16 C15 111.2(11) .
C19 C16 C18 106.3(14) .
C17 C16 C18 112.2(13) .
C15 C16 C18 110.3(11) .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C16 C18 H18A 109.5 .
C16 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C16 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C16 C19 H19A 109.5 .
C16 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C16 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
N2 C20 C21 123.5(9) .
N2 C20 H20 118.3 .
C21 C20 H20 118.3 .
C26 C21 C20 123.4(10) .
C26 C21 C22 119.7(10) .
C20 C21 C22 116.5(10) .
C23 C22 C21 118.7(11) .
C23 C22 H22 120.7 .
C21 C22 H22 120.7 .
C24 C23 C22 122.3(12) .
C24 C23 Cl3 120.9(9) .
C22 C23 Cl3 116.8(10) .
C23 C24 C25 118.8(10) .
C23 C24 H24 120.6 .
C25 C24 H24 120.6 .
C26 C25 C24 121.0(10) .
C26 C25 Cl4 119.4(8) .
C24 C25 Cl4 119.6(8) .
O13 C26 C21 122.8(9) .
O13 C26 C25 117.7(9) .
C21 C26 C25 119.4(10) .
O18 C27 O17 121.9(10) .
O18 C27 C28 124.7(11) .
O17 C27 C28 113.2(10) .
O18 C27 K1 58.6(6) .
O17 C27 K1 65.4(5) .
C28 C27 K1 161.6(8) .
N3 C28 C27 103.9(9) .
N3 C28 C29 113.8(11) .
C27 C28 C29 110.0(9) .
N3 C28 H28 109.6 .
C27 C28 H28 109.6 .
C29 C28 H28 109.6 .
C30 C29 C32 124(2) .
C30 C29 C28 113.1(10) .
C32 C29 C28 103.4(13) .
C30 C29 C31 108.3(12) .
C32 C29 C31 101.2(16) .
C28 C29 C31 104.5(11) .
C30 C29 C32A 101.9(19) .
C32 C29 C32A 23.2(10) .
C28 C29 C32A 111.0(13) .
C31 C29 C32A 118.3(15) .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C29 C31 H31A 109.5 .
C29 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C29 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C29 C32 H32A 109.5 .
C29 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C29 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C29 C32A H32D 109.5 .
C29 C32A H32E 109.5 .
H32D C32A H32E 109.5 .
C29 C32A H32F 109.5 .
H32D C32A H32F 109.5 .
H32E C32A H32F 109.5 .
N3 C33 C34 123.5(12) .
N3 C33 H33 118.2 .
C34 C33 H33 118.2 .
C39 C34 C35 119.0(14) .
C39 C34 C33 123.1(11) .
C35 C34 C33 117.9(15) .
C34 C35 C36 115.2(17) .
C34 C35 H35 122.4 .
C36 C35 H35 122.4 .
C37 C36 C35 126.3(15) .
C37 C36 Cl5 119.4(12) .
C35 C36 Cl5 113.5(14) .
C36 C37 C38 118.3(16) .
C36 C37 H37 120.9 .
C38 C37 H37 120.9 .
C37 C38 C39 118.9(18) .
C37 C38 Cl6 118.9(15) .
C39 C38 Cl6 122.1(14) .
O16 C39 C34 122.1(11) .
O16 C39 C38 116.1(14) .
C34 C39 C38 121.7(14) .
O19 C40 O20 123.4(10) .
O19 C40 C41 124.3(10) .
O20 C40 C41 112.3(10) .
O19 C40 K1 60.2(6) .
O20 C40 K1 64.9(5) .
C41 C40 K1 164.0(7) .
N4 C41 C40 106.7(8) .
N4 C41 C42 113.9(9) .
C40 C41 C42 111.7(9) .
N4 C41 H41 108.1 .
C40 C41 H41 108.1 .
C42 C41 H41 108.1 .
C45 C42 C43 112.0(13) .
C45 C42 C44 107.1(11) .
C43 C42 C44 109.9(13) .
C45 C42 C41 109.0(10) .
C43 C42 C41 111.3(10) .
C44 C42 C41 107.3(11) .
C42 C43 H43A 109.5 .
C42 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C42 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C42 C44 H44A 109.5 .
C42 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C42 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C42 C45 H45A 109.5 .
C42 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
C42 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
N4 C46 C47 124.4(9) .
N4 C46 H46 117.8 .
C47 C46 H46 117.8 .
C48 C47 C52 120.3(10) .
C48 C47 C46 117.9(9) .
C52 C47 C46 121.6(9) .
C47 C48 C49 119.0(11) .
C47 C48 H48 120.5 .
C49 C48 H48 120.5 .
C48 C49 C50 121.2(10) .
C48 C49 Cl7 119.3(9) .
C50 C49 Cl7 119.6(9) .
C51 C50 C49 118.7(10) .
C51 C50 H50 120.6 .
C49 C50 H50 120.6 .
C50 C51 C52 121.8(9) .
C50 C51 Cl8 119.5(8) .
C52 C51 Cl8 118.7(7) .
O21 C52 C47 122.3(9) .
O21 C52 C51 118.6(9) .
C47 C52 C51 119.0(9) .
O23A C54 O23 41(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O1 1.585(6) .
V1 O9 1.873(6) .
V1 O6 1.872(6) .
V1 O7 1.874(6) .
V1 O8 1.881(7) .
V1 V5 3.033(2) .
V1 V2 3.039(2) .
V1 V3 3.049(2) .
V1 V4 3.076(2) .
V2 O2 1.589(7) .
V2 O6 1.813(6) .
V2 O12 1.850(6) .
V2 O10 1.947(6) .
V2 N1 2.135(7) .
V2 O9 2.364(6) .
V3 O3 1.580(7) .
V3 O7 1.788(7) .
V3 O13 1.886(7) .
V3 O14 1.952(7) .
V3 N2 2.125(9) .
V3 O6 2.464(6) .
V4 O4 1.571(8) .
V4 O8 1.806(7) .
V4 O16 1.847(8) .
V4 O17 1.950(7) .
V4 N3 2.103(9) .
V4 O7 2.450(7) .
V5 O5 1.581(7) .
V5 O9 1.801(6) .
V5 O21 1.879(7) .
V5 O20 1.935(7) .
V5 N4 2.121(8) .
V5 O8 2.377(7) .
K1 O18 2.820(8) .
K1 O19 2.860(9) .
K1 O15 2.896(8) .
K1 O10 2.932(7) .
K1 O20 2.951(7) .
K1 O17 2.957(7) .
K1 O11 2.965(7) .
K1 O14 2.996(7) .
K1 C27 3.253(11) .
K1 C40 3.259(11) .
K1 C14 3.263(12) .
K1 C1 3.312(10) .
Cl1 C10 1.729(9) .
Cl1 K1 3.544(3) 1_545
Cl2 C12 1.742(9) .
Cl3 C23 1.749(14) .
Cl4 C25 1.736(11) .
Cl5 C36 1.859(14) .
Cl6 C38 1.69(2) .
Cl7 C49 1.735(12) .
Cl8 C51 1.725(10) .
O10 C1 1.309(11) .
O11 C1 1.231(11) .
O12 C13 1.317(11) .
O13 C26 1.331(12) .
O14 C14 1.305(13) .
O15 C14 1.176(13) .
O16 C39 1.315(15) .
O17 C27 1.306(13) .
O18 C27 1.199(14) .
O19 C40 1.196(13) .
O20 C40 1.340(12) .
O21 C52 1.315(12) .
O22 C53 1.56(3) .
O23 C54 1.56(5) .
O23A C54 1.39(4) .
O24 C55 1.34(5) .
N1 C7 1.286(12) .
N1 C2 1.472(11) .
N2 C20 1.306(14) .
N2 C15 1.465(13) .
N3 C33 1.326(13) .
N3 C28 1.463(14) .
N4 C46 1.282(12) .
N4 C41 1.471(13) .
C1 C2 1.540(13) .
C2 C3 1.517(14) .
C2 H2 0.9800 .
C3 C4 1.536(14) .
C3 C6 1.536(15) .
C3 C5 1.551(16) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.454(13) .
C7 H7 0.9300 .
C8 C13 1.403(13) .
C8 C9 1.406(12) .
C9 C10 1.394(13) .
C9 H9 0.9300 .
C10 C11 1.403(13) .
C11 C12 1.346(14) .
C11 H11 0.9300 .
C12 C13 1.384(13) .
C14 C15 1.560(16) .
C15 C16 1.557(17) .
C15 H15 0.9800 .
C16 C19 1.48(2) .
C16 C17 1.548(19) .
C16 C18 1.59(2) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.386(15) .
C20 H20 0.9300 .
C21 C26 1.384(14) .
C21 C22 1.403(15) .
C22 C23 1.389(17) .
C22 H22 0.9300 .
C23 C24 1.348(17) .
C24 C25 1.391(15) .
C24 H24 0.9300 .
C25 C26 1.388(14) .
C27 C28 1.561(16) .
C28 C29 1.563(16) .
C28 H28 0.9800 .
C29 C30 1.468(19) .
C29 C32 1.50(2) .
C29 C31 1.63(2) .
C29 C32A 1.72(3) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C32A H32D 0.9600 .
C32A H32E 0.9600 .
C32A H32F 0.9600 .
C33 C34 1.430(18) .
C33 H33 0.9300 .
C34 C39 1.359(19) .
C34 C35 1.39(2) .
C35 C36 1.40(2) .
C35 H35 0.9300 .
C36 C37 1.31(2) .
C37 C38 1.34(2) .
C37 H37 0.9300 .
C38 C39 1.42(2) .
C40 C41 1.545(16) .
C41 C42 1.577(15) .
C41 H41 0.9800 .
C42 C45 1.512(19) .
C42 C43 1.518(18) .
C42 C44 1.56(2) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 C47 1.479(15) .
C46 H46 0.9300 .
C47 C48 1.393(14) .
C47 C52 1.394(14) .
C48 C49 1.394(17) .
C48 H48 0.9300 .
C49 C50 1.400(16) .
C50 C51 1.360(14) .
C50 H50 0.9300 .
C51 C52 1.401(14) .
C57 O26 1.12(6) .
O26A C57A 1.52(5) .
C56 O25 1.25(6) .
