#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:21:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179748 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/44/7004496.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_7004496
loop_
_publ_author_name
'Nakamura, Setsuko'
'Ozeki, Tomoji'
_publ_section_title
;
 Guest driven rearrangements of protonation and hydrogen bonding in
 decavanadate anions as their tetraalkylammonium salts
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              6135
_journal_page_last               6140
_journal_paper_doi               10.1039/b807880g
_journal_year                    2008
_chemical_formula_moiety
'(C24 H52 N +)2, (H4 O28 V10 2-), 4(C4 H8 O2)'
_chemical_formula_sum            'C64 H140 N2 O36 V10'
_chemical_formula_weight         2023.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 133.093(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   53.8043(8)
_cell_length_b                   12.3166(2)
_cell_length_c                   36.8334(8)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      1.51
_cell_volume                     17824.6(8)
_computing_cell_refinement       'SMART (Bruker AXS)'
_computing_data_collection       'SMART (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area detector system'
_diffrn_measurement_method       'oscillation method, ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku Ultrax Rotating Mo Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_h_min       -71
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            71084
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.8998
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8448
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.388
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         22147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.1286
_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)+1506.4004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3188
_refine_ls_wR_factor_ref         0.3273
_reflns_number_gt                17334
_reflns_number_total             22147
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b807880g.txt
_cod_data_source_block           THA-dioxane
_cod_original_cell_volume        17824.5(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7004496
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V2A_A V 0.03899(4) 0.23135(14) 0.00447(7) 0.0170(3) Uani 1 1 d . . .
V1A_A V 0.00021(4) 0.10901(13) 0.02566(6) 0.0132(3) Uani 1 1 d . . .
V2B_A V 0.04334(4) 0.02267(14) -0.03792(6) 0.0167(3) Uani 1 1 d . . .
V3B_A V -0.07049(4) -0.02474(13) -0.06854(6) 0.0147(3) Uani 1 1 d . . .
V3A_A V -0.02935(4) 0.10085(13) -0.08840(6) 0.0149(3) Uani 1 1 d . . .
OG1_A O 0.05027(19) 0.3568(6) 0.0119(3) 0.0223(15) Uani 1 1 d . . .
OG2_A O 0.05906(19) -0.0090(7) -0.0606(3) 0.0230(16) Uani 1 1 d . . .
OF2_A O -0.10549(18) 0.0121(6) -0.1219(3) 0.0200(15) Uani 1 1 d . . .
OF1_A O -0.06441(17) 0.1401(6) -0.1412(3) 0.0199(15) Uani 1 1 d . . .
OE1_A O 0.01382(17) 0.2343(5) 0.0294(3) 0.0165(14) Uani 1 1 d . . .
OE2_A O 0.02069(18) -0.1177(6) -0.0448(3) 0.0177(14) Uani 1 1 d . . .
OD1_A O 0.05154(17) 0.1709(5) -0.0251(3) 0.0171(14) Uani 1 1 d . . .
OC3_A O -0.07403(18) -0.1692(6) -0.0652(3) 0.0184(14) Uani 1 1 d . . .
OB2_A O -0.04097(17) -0.0440(5) -0.0828(3) 0.0137(13) Uani 1 1 d . . .
OC2_A O -0.00407(19) 0.0594(6) -0.0987(3) 0.0188(14) Uani 1 1 d . . .
OC1_A O -0.00778(18) 0.2424(5) -0.0602(3) 0.0166(14) Uani 1 1 d . . .
OB1_A O -0.04429(16) 0.1208(5) -0.0480(2) 0.0125(12) Uani 1 1 d . . .
OC4_A O -0.07744(17) 0.0103(6) -0.0281(3) 0.0188(14) Uani 1 1 d . . .
OA1_A O 0.01582(16) 0.0581(5) -0.0085(2) 0.0131(12) Uani 1 1 d . . .
V2B_B V 0.18160(4) 0.21157(14) -0.12514(6) 0.0159(3) Uani 1 1 d . . .
V1A_B V 0.27577(4) 0.14553(12) 0.02932(6) 0.0110(3) Uani 1 1 d . . .
V2A_B V 0.22743(4) 0.01090(13) -0.06685(6) 0.0149(3) Uani 1 1 d . . .
V3A_B V 0.19357(4) 0.13845(13) -0.03218(6) 0.0130(3) Uani 1 1 d . . .
V3B_B V 0.24154(4) 0.27847(13) 0.06626(6) 0.0139(3) Uani 1 1 d . . .
OG2_B O 0.14677(19) 0.2344(6) -0.1816(3) 0.0204(15) Uani 1 1 d . . .
OG1_B O 0.2280(2) -0.1153(6) -0.0775(3) 0.0239(16) Uani 1 1 d . . .
OF2_B O 0.22059(19) 0.2400(6) 0.0803(3) 0.0191(14) Uani 1 1 d . . .
OF1_B O 0.17239(18) 0.0948(6) -0.0192(3) 0.0180(14) Uani 1 1 d . . .
OE2_B O 0.18995(17) 0.3530(5) -0.0912(3) 0.0157(13) Uani 1 1 d . . .
OE1_B O 0.27135(18) 0.0200(5) 0.0095(3) 0.0169(14) Uani 1 1 d . . .
OD1_B O 0.18959(18) 0.0632(6) -0.1246(3) 0.0178(14) Uani 1 1 d . . .
OC4_B O 0.28582(18) 0.2501(6) 0.1245(3) 0.0176(14) Uani 1 1 d . . .
OB1_B O 0.24324(16) 0.1307(5) 0.0403(2) 0.0132(13) Uani 1 1 d . . .
OC1_B O 0.20593(16) -0.0012(5) -0.0401(3) 0.0152(13) Uani 1 1 d . . .
OC2_B O 0.16374(17) 0.1710(6) -0.0944(3) 0.0165(14) Uani 1 1 d . . .
OB2_B O 0.20480(17) 0.2880(5) -0.0072(2) 0.0150(13) Uani 1 1 d . . .
OC3_B O 0.24458(18) 0.4216(6) 0.0729(3) 0.0182(14) Uani 1 1 d . . .
OA1_B O 0.23065(16) 0.1855(5) -0.0388(2) 0.0116(12) Uani 1 1 d . . .
N1 N 0.1154(2) 0.1025(7) 0.2399(3) 0.0188(17) Uani 1 1 d . . .
C1 C 0.1255(3) -0.0047(8) 0.2322(4) 0.0180(19) Uani 1 1 d . . .
H1A H 0.1134 -0.0104 0.1966 0.022 Uiso 1 1 calc R . .
H1B H 0.1174 -0.0649 0.2396 0.022 Uiso 1 1 calc R . .
C2 C 0.1636(3) -0.0210(9) 0.2632(4) 0.021(2) Uani 1 1 d . . .
H2A H 0.1720 0.0337 0.2540 0.025 Uiso 1 1 calc R . .
H2B H 0.1766 -0.0130 0.2990 0.025 Uiso 1 1 calc R . .
C3 C 0.1682(3) -0.1354(9) 0.2525(4) 0.024(2) Uani 1 1 d . . .
H3A H 0.1540 -0.1427 0.2162 0.029 Uiso 1 1 calc R . .
H3B H 0.1598 -0.1885 0.2621 0.029 Uiso 1 1 calc R . .
C4 C 0.2051(3) -0.1636(9) 0.2795(4) 0.025(2) Uani 1 1 d . . .
H4A H 0.2138 -0.1104 0.2703 0.030 Uiso 1 1 calc R . .
H4B H 0.2194 -0.1582 0.3159 0.030 Uiso 1 1 calc R . .
C5 C 0.2081(3) -0.2768(10) 0.2669(5) 0.033(3) Uani 1 1 d . . .
H5A H 0.1939 -0.2818 0.2306 0.040 Uiso 1 1 calc R . .
H5B H 0.1992 -0.3298 0.2759 0.040 Uiso 1 1 calc R . .
C6 C 0.2452(4) -0.3069(12) 0.2942(5) 0.040(3) Uani 1 1 d . . .
H6A H 0.2458 -0.3804 0.2847 0.060 Uiso 1 1 calc R . .
H6B H 0.2592 -0.3042 0.3302 0.060 Uiso 1 1 calc R . .
H6C H 0.2540 -0.2553 0.2852 0.060 Uiso 1 1 calc R . .
C7 C 0.1281(3) 0.1077(8) 0.2921(3) 0.0177(19) Uani 1 1 d . . .
H7A H 0.1529 0.0935 0.3171 0.021 Uiso 1 1 calc R . .
H7B H 0.1245 0.1822 0.2978 0.021 Uiso 1 1 calc R . .
C8 C 0.1107(3) 0.0270(9) 0.3003(4) 0.020(2) Uani 1 1 d . . .
H8A H 0.1194 -0.0472 0.3045 0.025 Uiso 1 1 calc R . .
H8B H 0.0858 0.0271 0.2711 0.025 Uiso 1 1 calc R . .
C9 C 0.1180(3) 0.0604(9) 0.3472(4) 0.023(2) Uani 1 1 d . . .
H9A H 0.1425 0.0489 0.3768 0.027 Uiso 1 1 calc R . .
H9B H 0.1131 0.1387 0.3453 0.027 Uiso 1 1 calc R . .
C10 C 0.0966(3) -0.0051(9) 0.3530(4) 0.026(2) Uani 1 1 d . . .
H10A H 0.0978 -0.0829 0.3477 0.031 Uiso 1 1 calc R . .
H10B H 0.1066 0.0032 0.3875 0.031 Uiso 1 1 calc R . .
C11 C 0.0599(3) 0.0280(10) 0.3180(5) 0.029(3) Uani 1 1 d . . .
H11A H 0.0500 0.0225 0.2835 0.035 Uiso 1 1 calc R . .
H11B H 0.0585 0.1050 0.3242 0.035 Uiso 1 1 calc R . .
C12 C 0.0385(4) -0.0406(12) 0.3227(5) 0.039(3) Uani 1 1 d . . .
H12A H 0.0148 -0.0153 0.2986 0.059 Uiso 1 1 calc R . .
H12B H 0.0475 -0.0335 0.3565 0.059 Uiso 1 1 calc R . .
H12C H 0.0394 -0.1169 0.3162 0.059 Uiso 1 1 calc R . .
C13 C 0.0767(3) 0.1076(9) 0.1993(4) 0.020(2) Uani 1 1 d . . .
H13A H 0.0701 0.1200 0.1671 0.024 Uiso 1 1 calc R . .
H13B H 0.0675 0.0360 0.1974 0.024 Uiso 1 1 calc R . .
C14 C 0.0600(3) 0.1938(9) 0.2058(4) 0.025(2) Uani 1 1 d . . .
H14A H 0.0665 0.2667 0.2032 0.030 Uiso 1 1 calc R . .
H14B H 0.0680 0.1871 0.2391 0.030 Uiso 1 1 calc R . .
C15 C 0.0209(3) 0.1805(10) 0.1652(5) 0.032(3) Uani 1 1 d . . .
H15A H 0.0145 0.1052 0.1653 0.039 Uiso 1 1 calc R . .
H15B H 0.0125 0.1959 0.1321 0.039 Uiso 1 1 calc R . .
C16 C 0.0047(4) 0.2616(12) 0.1765(7) 0.047(4) Uani 1 1 d . . .
H16A H 0.0127 0.2425 0.2092 0.057 Uiso 1 1 calc R . .
H16B H 0.0133 0.3353 0.1796 0.057 Uiso 1 1 calc R . .
C17 C -0.0326(4) 0.2655(15) 0.1399(7) 0.057(4) Uani 1 1 d . . .
H17A H -0.0418 0.1909 0.1325 0.068 Uiso 1 1 calc R . .
H17B H -0.0410 0.2980 0.1086 0.068 Uiso 1 1 calc R . .
C18 C -0.0451(7) 0.3351(15) 0.1605(11) 0.096(9) Uani 1 1 d . . .
H18A H -0.0700 0.3370 0.1359 0.144 Uiso 1 1 calc R . .
H18B H -0.0362 0.4091 0.1673 0.144 Uiso 1 1 calc R . .
H18C H -0.0369 0.3024 0.1914 0.144 Uiso 1 1 calc R . .
C19 C 0.1317(3) 0.2012(8) 0.2381(4) 0.021(2) Uani 1 1 d . . .
H19A H 0.1566 0.1983 0.2672 0.025 Uiso 1 1 calc R . .
H19B H 0.1230 0.2675 0.2414 0.025 Uiso 1 1 calc R . .
C20 C 0.1256(3) 0.2118(9) 0.1907(4) 0.023(2) Uani 1 1 d . . .
H20A H 0.1328 0.1445 0.1854 0.028 Uiso 1 1 calc R . .
H20B H 0.1010 0.2231 0.1614 0.028 Uiso 1 1 calc R . .
C21 C 0.1459(3) 0.3078(9) 0.1968(4) 0.024(2) Uani 1 1 d . . .
H21A H 0.1705 0.2919 0.2239 0.029 Uiso 1 1 calc R . .
H21B H 0.1408 0.3724 0.2067 0.029 Uiso 1 1 calc R . .
C22 C 0.1381(4) 0.3339(10) 0.1492(5) 0.035(3) Uani 1 1 d . . .
H22A H 0.1132 0.3428 0.1214 0.043 Uiso 1 1 calc R . .
H22B H 0.1452 0.2716 0.1411 0.043 Uiso 1 1 calc R . .
C23 C 0.1559(4) 0.4368(11) 0.1531(5) 0.039(3) Uani 1 1 d . . .
H23A H 0.1476 0.4520 0.1199 0.047 Uiso 1 1 calc R . .
H23B H 0.1489 0.4984 0.1616 0.047 Uiso 1 1 calc R . .
C24 C 0.1935(4) 0.4334(19) 0.1896(8) 0.085(8) Uani 1 1 d . . .
H24A H 0.2022 0.5029 0.1893 0.128 Uiso 1 1 calc R . .
H24B H 0.2009 0.3749 0.1808 0.128 Uiso 1 1 calc R . .
H24C H 0.2023 0.4202 0.2228 0.128 Uiso 1 1 calc R . .
N2 N 0.1167(2) 0.3499(7) -0.0281(3) 0.0166(16) Uani 1 1 d . . .
C25 C 0.1212(3) 0.3765(8) -0.0638(4) 0.0180(19) Uani 1 1 d . . .
H25A H 0.1120 0.4501 -0.0775 0.022 Uiso 1 1 calc R . .
H25B H 0.1458 0.3782 -0.0448 0.022 Uiso 1 1 calc R . .
C26 C 0.1039(3) 0.2975(8) -0.1071(4) 0.020(2) Uani 1 1 d . . .
H26A H 0.0795 0.2901 -0.1253 0.024 Uiso 1 1 calc R . .
H26B H 0.1147 0.2251 -0.0945 0.024 Uiso 1 1 calc R . .
C27 C 0.1078(3) 0.3419(10) -0.1420(4) 0.026(2) Uani 1 1 d . A .
H27A H 0.1318 0.3633 -0.1217 0.032 Uiso 1 1 calc R . .
H27B H 0.1027 0.2825 -0.1644 0.032 Uiso 1 1 calc R . .
C28 C 0.0855(5) 0.4375(11) -0.1735(6) 0.052(5) Uani 1 1 d . . .
H28A H 0.0861 0.4937 -0.1536 0.063 Uiso 0.55(3) 1 calc PR A 1
H28B H 0.0616 0.4152 -0.2017 0.063 Uiso 0.55(3) 1 calc PR A 1
H28C H 0.0943 0.4995 -0.1504 0.063 Uiso 0.45(3) 1 calc PR A 2
H28D H 0.0627 0.4208 -0.1863 0.063 Uiso 0.45(3) 1 calc PR A 2
C29A C 0.1036(8) 0.4790(18) -0.1923(9) 0.032(7) Uani 0.55(3) 1 d P A 1
H29A H 0.1283 0.4893 -0.1634 0.038 Uiso 0.55(3) 1 calc PR A 1
H29B H 0.1008 0.4237 -0.2144 0.038 Uiso 0.55(3) 1 calc PR A 1
C30A C 0.0882(7) 0.582(2) -0.2194(9) 0.039(7) Uani 0.55(3) 1 d P A 1
H30A H 0.0994 0.6076 -0.2304 0.059 Uiso 0.55(3) 1 calc PR A 1
H30B H 0.0911 0.6370 -0.1974 0.059 Uiso 0.55(3) 1 calc PR A 1
H30C H 0.0639 0.5716 -0.2483 0.059 Uiso 0.55(3) 1 calc PR A 1
C29B C 0.0796(6) 0.480(2) -0.2179(9) 0.023(6) Uani 0.45(3) 1 d P A 2
H29C H 0.0589 0.5265 -0.2395 0.027 Uiso 0.45(3) 1 calc PR A 2
H29D H 0.0770 0.4198 -0.2379 0.027 Uiso 0.45(3) 1 calc PR A 2
C30B C 0.1121(9) 0.548(3) -0.1938(12) 0.050(11) Uani 0.45(3) 1 d P A 2
H30D H 0.1105 0.5782 -0.2200 0.075 Uiso 0.45(3) 1 calc PR A 2
H30E H 0.1322 0.5010 -0.1721 0.075 Uiso 0.45(3) 1 calc PR A 2
H30F H 0.1141 0.6072 -0.1742 0.075 Uiso 0.45(3) 1 calc PR A 2
C31 C 0.1313(3) 0.4442(7) 0.0084(4) 0.0154(18) Uani 1 1 d . . .
H31A H 0.1249 0.4336 0.0278 0.019 Uiso 1 1 calc R . .
H31B H 0.1202 0.5119 -0.0111 0.019 Uiso 1 1 calc R . .
C32 C 0.1699(3) 0.4602(8) 0.0449(4) 0.020(2) Uani 1 1 d . . .
H32A H 0.1816 0.3963 0.0671 0.024 Uiso 1 1 calc R . .
H32B H 0.1771 0.4684 0.0266 0.024 Uiso 1 1 calc R . .
C33 C 0.1790(3) 0.5623(8) 0.0755(4) 0.0183(19) Uani 1 1 d . . .
H33A H 0.1693 0.6264 0.0534 0.022 Uiso 1 1 calc R . .
H33B H 0.1684 0.5577 0.0893 0.022 Uiso 1 1 calc R . .
C34 C 0.2172(3) 0.5782(9) 0.1181(4) 0.024(2) Uani 1 1 d . . .
H34A H 0.2279 0.5825 0.1046 0.029 Uiso 1 1 calc R . .
H34B H 0.2269 0.5148 0.1407 0.029 Uiso 1 1 calc R . .
C35 C 0.2252(3) 0.6814(9) 0.1474(4) 0.026(2) Uani 1 1 d . . .
H35A H 0.2170 0.7449 0.1253 0.031 Uiso 1 1 calc R . .
H35B H 0.2126 0.6796 0.1582 0.031 Uiso 1 1 calc R . .
C36 C 0.2629(3) 0.6963(11) 0.1930(5) 0.039(3) Uani 1 1 d . . .
H36A H 0.2664 0.7644 0.2097 0.058 Uiso 1 1 calc R . .
H36B H 0.2756 0.6985 0.1827 0.058 Uiso 1 1 calc R . .
H36C H 0.2711 0.6355 0.2159 0.058 Uiso 1 1 calc R . .
C37 C 0.1351(3) 0.2453(8) -0.0017(4) 0.0165(19) Uani 1 1 d . . .
H37A H 0.1585 0.2512 0.0117 0.020 Uiso 1 1 calc R . .
H37B H 0.1236 0.1861 -0.0267 0.020 Uiso 1 1 calc R . .
C38 C 0.1377(3) 0.2122(8) 0.0406(4) 0.021(2) Uani 1 1 d . . .
H38A H 0.1147 0.2092 0.0286 0.025 Uiso 1 1 calc R . .
H38B H 0.1514 0.2662 0.0678 0.025 Uiso 1 1 calc R . .
C39 C 0.1546(3) 0.1005(9) 0.0597(4) 0.021(2) Uani 1 1 d . . .
H39A H 0.1386 0.0453 0.0342 0.026 Uiso 1 1 calc R . .
H39B H 0.1750 0.1004 0.0642 0.026 Uiso 1 1 calc R . .
C40 C 0.1653(3) 0.0679(9) 0.1086(4) 0.021(2) Uani 1 1 d . . .
H40A H 0.1799 0.1258 0.1335 0.025 Uiso 1 1 calc R . .
H40B H 0.1447 0.0624 0.1035 0.025 Uiso 1 1 calc R . .
C41 C 0.1843(3) -0.0384(9) 0.1290(4) 0.027(2) Uani 1 1 d . . .
H41A H 0.2048 -0.0332 0.1339 0.032 Uiso 1 1 calc R . .
H41B H 0.1696 -0.0965 0.1044 0.032 Uiso 1 1 calc R . .
C42 C 0.1952(3) -0.0696(10) 0.1786(5) 0.032(3) Uani 1 1 d . . .
H42A H 0.2076 -0.1386 0.1904 0.049 Uiso 1 1 calc R . .
H42B H 0.1750 -0.0773 0.1738 0.049 Uiso 1 1 calc R . .
H42C H 0.2100 -0.0128 0.2033 0.049 Uiso 1 1 calc R . .
C43 C 0.0793(2) 0.3361(8) -0.0557(4) 0.0171(19) Uani 1 1 d . . .
H43A H 0.0773 0.3318 -0.0309 0.020 Uiso 1 1 calc R . .
H43B H 0.0714 0.2660 -0.0737 0.020 Uiso 1 1 calc R . .
C44 C 0.0558(3) 0.4255(8) -0.0927(4) 0.021(2) Uani 1 1 d . . .
H44A H 0.0633 0.4961 -0.0752 0.025 Uiso 1 1 calc R . .
H44B H 0.0571 0.4296 -0.1182 0.025 Uiso 1 1 calc R . .
C45 C 0.0192(3) 0.4042(10) -0.1179(5) 0.032(3) Uani 1 1 d . . .
H45A H 0.0050 0.4682 -0.1381 0.038 Uiso 1 1 calc R . .
H45B H 0.0182 0.3934 -0.0922 0.038 Uiso 1 1 calc R . .
C46 C 0.0042(4) 0.2993(12) -0.1528(9) 0.091(9) Uani 1 1 d . . .
H46A H 0.0107 0.3023 -0.1723 0.109 Uiso 1 1 calc R . .
H46B H 0.0150 0.2339 -0.1314 0.109 Uiso 1 1 calc R . .
C47 C -0.0319(5) 0.2871(15) -0.1865(8) 0.062(5) Uani 1 1 d . . .
H47A H -0.0432 0.3525 -0.2077 0.075 Uiso 1 1 calc R . .
H47B H -0.0388 0.2790 -0.1677 0.075 Uiso 1 1 calc R . .
C48 C -0.0430(6) 0.1870(14) -0.2191(6) 0.081(8) Uani 1 1 d . . .
H48A H -0.0678 0.1789 -0.2422 0.122 Uiso 1 1 calc R . .
H48B H -0.0320 0.1223 -0.1980 0.122 Uiso 1 1 calc R . .
H48C H -0.0364 0.1956 -0.2380 0.122 Uiso 1 1 calc R . .
O1 O -0.0829(2) 0.2858(6) -0.0664(3) 0.0221(16) Uani 1 1 d . . .
O2 O -0.0914(2) 0.3488(7) -0.0015(3) 0.0323(19) Uani 1 1 d . . .
C49 C -0.1135(3) 0.2618(10) -0.0775(4) 0.027(2) Uani 1 1 d . . .
H49A H -0.1234 0.1931 -0.0966 0.033 Uiso 1 1 calc R . .
H49B H -0.1303 0.3204 -0.0984 0.033 Uiso 1 1 calc R . .
C50 C -0.1065(3) 0.2512(10) -0.0303(5) 0.032(3) Uani 1 1 d . . .
H50A H -0.1281 0.2368 -0.0388 0.038 Uiso 1 1 calc R . .
H50B H -0.0910 0.1892 -0.0106 0.038 Uiso 1 1 calc R . .
C51 C -0.0603(3) 0.3700(10) 0.0102(5) 0.032(3) Uani 1 1 d . . .
H51A H -0.0441 0.3098 0.0307 0.038 Uiso 1 1 calc R . .
H51B H -0.0499 0.4377 0.0300 0.038 Uiso 1 1 calc R . .
C52 C -0.0667(3) 0.3811(8) -0.0360(4) 0.025(2) Uani 1 1 d . . .
H52A H -0.0814 0.4451 -0.0550 0.030 Uiso 1 1 calc R . .
H52B H -0.0449 0.3932 -0.0269 0.030 Uiso 1 1 calc R . .
O3 O -0.0472(2) 0.4163(6) -0.1014(3) 0.0286(18) Uani 1 1 d . . .
O4 O -0.0791(2) 0.5865(7) -0.1708(3) 0.036(2) Uani 1 1 d . . .
C53 C -0.0377(3) 0.5261(9) -0.0853(5) 0.029(2) Uani 1 1 d . . .
H53A H -0.0132 0.5296 -0.0549 0.035 Uiso 1 1 calc R . .
H53B H -0.0506 0.5542 -0.0772 0.035 Uiso 1 1 calc R . .
C54 C -0.0448(3) 0.5959(10) -0.1251(5) 0.032(3) Uani 1 1 d . . .
H54A H -0.0399 0.6726 -0.1142 0.038 Uiso 1 1 calc R . .
H54B H -0.0295 0.5740 -0.1300 0.038 Uiso 1 1 calc R . .
C55 C -0.0874(3) 0.4764(11) -0.1861(4) 0.034(3) Uani 1 1 d . . .
H55A H -0.0732 0.4487 -0.1919 0.041 Uiso 1 1 calc R . .
H55B H -0.1116 0.4712 -0.2177 0.041 Uiso 1 1 calc R . .
C56 C -0.0819(3) 0.4085(10) -0.1475(5) 0.034(3) Uani 1 1 d . . .
H56A H -0.0971 0.4334 -0.1430 0.041 Uiso 1 1 calc R . .
H56B H -0.0875 0.3318 -0.1586 0.041 Uiso 1 1 calc R . .
O5 O 0.2538(2) -0.0375(6) 0.0938(3) 0.0222(16) Uani 1 1 d . . .
O6 O 0.3198(2) -0.1153(7) 0.1754(3) 0.033(2) Uani 1 1 d . . .
C57 C 0.2655(3) -0.1380(9) 0.0908(5) 0.029(3) Uani 1 1 d . . .
H57A H 0.2553 -0.1496 0.0564 0.035 Uiso 1 1 calc R . .
H57B H 0.2584 -0.1986 0.0997 0.035 Uiso 1 1 calc R . .
C58 C 0.3035(3) -0.1362(10) 0.1257(5) 0.033(3) Uani 1 1 d . . .
H58A H 0.3114 -0.2071 0.1241 0.039 Uiso 1 1 calc R . .
H58B H 0.3102 -0.0797 0.1147 0.039 Uiso 1 1 calc R . .
C59 C 0.3076(4) -0.0129(9) 0.1772(4) 0.033(3) Uani 1 1 d . . .
H59A H 0.3143 0.0463 0.1672 0.040 Uiso 1 1 calc R . .
H59B H 0.3183 0.0013 0.2118 0.040 Uiso 1 1 calc R . .
C60 C 0.2704(4) -0.0134(10) 0.1442(5) 0.037(3) Uani 1 1 d . . .
H60A H 0.2639 -0.0682 0.1560 0.045 Uiso 1 1 calc R . .
H60B H 0.2628 0.0586 0.1454 0.045 Uiso 1 1 calc R . .
O7 O 0.1856(2) -0.1789(6) -0.0232(3) 0.0282(18) Uani 1 1 d . . .
O8 O 0.1408(2) -0.3478(7) -0.0478(3) 0.0282(17) Uani 1 1 d . . .
C61 C 0.1928(3) -0.2914(9) -0.0244(5) 0.031(3) Uani 1 1 d . . .
H61A H 0.2070 -0.3233 0.0092 0.037 Uiso 1 1 calc R . .
H61B H 0.2059 -0.2956 -0.0344 0.037 Uiso 1 1 calc R . .
C62 C 0.1602(3) -0.3559(10) -0.0607(5) 0.032(3) Uani 1 1 d . . .
H62A H 0.1468 -0.3277 -0.0948 0.038 Uiso 1 1 calc R . .
H62B H 0.1657 -0.4330 -0.0601 0.038 Uiso 1 1 calc R . .
C63 C 0.1331(3) -0.2367(10) -0.0476(5) 0.033(3) Uani 1 1 d . . .
H63A H 0.1200 -0.2322 -0.0376 0.039 Uiso 1 1 calc R . .
H63B H 0.1189 -0.2060 -0.0814 0.039 Uiso 1 1 calc R . .
C64 C 0.1657(4) -0.1720(9) -0.0116(5) 0.033(3) Uani 1 1 d . . .
H64A H 0.1600 -0.0950 -0.0124 0.040 Uiso 1 1 calc R . .
H64B H 0.1789 -0.1995 0.0226 0.040 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
V V 0.3005 0.5294 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
OG1_A V2A_A OD1_A 104.4(4) . . ?
OG1_A V2A_A OC3_A 103.7(4) . 5 ?
OD1_A V2A_A OC3_A 93.9(3) . 5 ?
OG1_A V2A_A OC1_A 99.3(3) . . ?
OD1_A V2A_A OC1_A 89.7(3) . . ?
OC3_A V2A_A OC1_A 154.9(3) 5 . ?
OG1_A V2A_A OE1_A 100.9(3) . . ?
OD1_A V2A_A OE1_A 154.3(3) . . ?
OC3_A V2A_A OE1_A 84.6(3) 5 . ?
OC1_A V2A_A OE1_A 81.5(3) . . ?
OG1_A V2A_A OA1_A 171.8(3) . . ?
OD1_A V2A_A OA1_A 82.4(3) . . ?
OC3_A V2A_A OA1_A 80.2(3) 5 . ?
OC1_A V2A_A OA1_A 75.7(3) . . ?
OE1_A V2A_A OA1_A 72.1(2) . . ?
OG1_A V2A_A V3B_A 135.7(3) . 5 ?
OD1_A V2A_A V3B_A 83.3(2) . 5 ?
OC3_A V2A_A V3B_A 32.1(2) 5 5 ?
OC1_A V2A_A V3B_A 124.6(2) . 5 ?
OE1_A V2A_A V3B_A 81.98(19) . 5 ?
OA1_A V2A_A V3B_A 48.85(16) . 5 ?
OG1_A V2A_A V1A_A 131.8(3) . . ?
OD1_A V2A_A V1A_A 123.7(2) . . ?
OC3_A V2A_A V1A_A 78.3(2) 5 . ?
OC1_A V2A_A V1A_A 79.1(2) . . ?
OE1_A V2A_A V1A_A 30.95(19) . . ?
OA1_A V2A_A V1A_A 41.29(16) . . ?
V3B_A V2A_A V1A_A 60.89(5) 5 . ?
OG1_A V2A_A V2B_A 137.0(3) . . ?
OD1_A V2A_A V2B_A 32.7(2) . . ?
OC3_A V2A_A V2B_A 84.3(2) 5 . ?
OC1_A V2A_A V2B_A 85.5(2) . . ?
OE1_A V2A_A V2B_A 122.0(2) . . ?
OA1_A V2A_A V2B_A 49.97(17) . . ?
V3B_A V2A_A V2B_A 60.55(5) 5 . ?
V1A_A V2A_A V2B_A 91.11(6) . . ?
OE1_A V1A_A OE2_A 106.7(4) . 5 ?
OE1_A V1A_A OB2_A 100.9(3) . 5 ?
OE2_A V1A_A OB2_A 99.1(3) 5 5 ?
OE1_A V1A_A OA1_A 89.5(3) . . ?
OE2_A V1A_A OA1_A 162.3(3) 5 . ?
OB2_A V1A_A OA1_A 84.4(3) 5 . ?
OE1_A V1A_A OB1_A 95.3(3) . . ?
OE2_A V1A_A OB1_A 92.3(3) 5 . ?
OB2_A V1A_A OB1_A 156.5(3) 5 . ?
OA1_A V1A_A OB1_A 78.8(3) . . ?
OE1_A V1A_A OA1_A 166.1(3) . 5 ?
OE2_A V1A_A OA1_A 86.3(3) 5 5 ?
OB2_A V1A_A OA1_A 81.3(3) 5 5 ?
OA1_A V1A_A OA1_A 77.0(3) . 5 ?
OB1_A V1A_A OA1_A 78.9(3) . 5 ?
OE1_A V1A_A V2A_A 40.0(2) . . ?
OE2_A V1A_A V2A_A 146.6(3) 5 . ?
OB2_A V1A_A V2A_A 91.0(2) 5 . ?
OA1_A V1A_A V2A_A 49.80(19) . . ?
OB1_A V1A_A V2A_A 90.62(19) . . ?
OA1_A V1A_A V2A_A 126.77(19) 5 . ?
OE1_A V1A_A V3A_A 137.8(2) . 5 ?
OE2_A V1A_A V3A_A 83.3(2) 5 5 ?
OB2_A V1A_A V3A_A 37.1(2) 5 5 ?
OA1_A V1A_A V3A_A 89.51(19) . 5 ?
OB1_A V1A_A V3A_A 125.74(19) . 5 ?
OA1_A V1A_A V3A_A 46.86(18) 5 5 ?
V2A_A V1A_A V3A_A 120.95(7) . 5 ?
OE1_A V1A_A V3B_A 87.4(2) . 5 ?
OE2_A V1A_A V3B_A 137.1(3) 5 5 ?
OB2_A V1A_A V3B_A 37.9(2) 5 5 ?
OA1_A V1A_A V3B_A 48.60(19) . 5 ?
OB1_A V1A_A V3B_A 127.39(19) . 5 ?
OA1_A V1A_A V3B_A 86.23(18) 5 5 ?
V2A_A V1A_A V3B_A 59.53(5) . 5 ?
V3A_A V1A_A V3B_A 61.42(5) 5 5 ?
OG2_A V2B_A OC4_A 103.6(4) . 5 ?
OG2_A V2B_A OD1_A 104.7(4) . . ?
OC4_A V2B_A OD1_A 91.8(3) 5 . ?
OG2_A V2B_A OC2_A 101.4(3) . . ?
OC4_A V2B_A OC2_A 154.3(3) 5 . ?
OD1_A V2B_A OC2_A 87.8(3) . . ?
OG2_A V2B_A OE2_A 102.4(4) . . ?
OC4_A V2B_A OE2_A 87.0(3) 5 . ?
OD1_A V2B_A OE2_A 152.3(3) . . ?
OC2_A V2B_A OE2_A 81.6(3) . . ?
OG2_A V2B_A OA1_A 174.8(3) . . ?
OC4_A V2B_A OA1_A 78.9(3) 5 . ?
OD1_A V2B_A OA1_A 79.6(3) . . ?
OC2_A V2B_A OA1_A 75.7(3) . . ?
OE2_A V2B_A OA1_A 73.0(2) . . ?
OG2_A V2B_A V2A_A 135.9(3) . . ?
OC4_A V2B_A V2A_A 82.3(2) 5 . ?
OD1_A V2B_A V2A_A 31.2(2) . . ?
OC2_A V2B_A V2A_A 84.1(2) . . ?
OE2_A V2B_A V2A_A 121.6(2) . . ?
OA1_A V2B_A V2A_A 48.59(16) . . ?
OG2_A V2B_A V3B_A 134.7(3) . 5 ?
OC4_A V2B_A V3B_A 31.3(2) 5 5 ?
OD1_A V2B_A V3B_A 81.2(2) . 5 ?
OC2_A V2B_A V3B_A 123.8(2) . 5 ?
OE2_A V2B_A V3B_A 83.7(2) . 5 ?
OA1_A V2B_A V3B_A 48.09(16) . 5 ?
V2A_A V2B_A V3B_A 59.35(5) . 5 ?
OF2_A V3B_A OC3_A 105.8(4) . . ?
OF2_A V3B_A OC4_A 102.1(4) . . ?
OC3_A V3B_A OC4_A 95.1(3) . . ?
OF2_A V3B_A OB2_A 101.0(3) . . ?
OC3_A V3B_A OB2_A 92.3(3) . . ?
OC4_A V3B_A OB2_A 152.7(3) . . ?
OF2_A V3B_A OB1_A 98.0(3) . . ?
OC3_A V3B_A OB1_A 154.7(3) . . ?
OC4_A V3B_A OB1_A 88.0(3) . . ?
OB2_A V3B_A OB1_A 74.6(3) . . ?
OF2_A V3B_A OA1_A 171.9(3) . 5 ?
OC3_A V3B_A OA1_A 81.3(3) . 5 ?
OC4_A V3B_A OA1_A 80.8(3) . 5 ?
OB2_A V3B_A OA1_A 74.4(3) . 5 ?
OB1_A V3B_A OA1_A 74.4(2) . 5 ?
OF2_A V3B_A V2A_A 138.3(3) . 5 ?
OC3_A V3B_A V2A_A 32.8(2) . 5 ?
OC4_A V3B_A V2A_A 83.2(2) . 5 ?
OB2_A V3B_A V2A_A 89.0(2) . 5 ?
OB1_A V3B_A V2A_A 123.62(19) . 5 ?
OA1_A V3B_A V2A_A 49.18(16) 5 5 ?
OF2_A V3B_A V2B_A 133.7(3) . 5 ?
OC3_A V3B_A V2B_A 84.4(2) . 5 ?
OC4_A V3B_A V2B_A 31.6(2) . 5 ?
OB2_A V3B_A V2B_A 124.0(2) . 5 ?
OB1_A V3B_A V2B_A 85.22(18) . 5 ?
OA1_A V3B_A V2B_A 49.79(17) 5 5 ?
V2A_A V3B_A V2B_A 60.09(6) 5 5 ?
OF2_A V3B_A V1A_A 136.1(3) . 5 ?
OC3_A V3B_A V1A_A 77.6(2) . 5 ?
OC4_A V3B_A V1A_A 121.4(2) . 5 ?
OB2_A V3B_A V1A_A 35.6(2) . 5 ?
OB1_A V3B_A V1A_A 79.40(19) . 5 ?
OA1_A V3B_A V1A_A 40.65(17) 5 5 ?
V2A_A V3B_A V1A_A 59.58(5) 5 5 ?
V2B_A V3B_A V1A_A 90.09(6) 5 5 ?
OF1_A V3A_A OC2_A 105.9(4) . . ?
OF1_A V3A_A OB2_A 102.0(3) . . ?
OC2_A V3A_A OB2_A 96.4(3) . . ?
OF1_A V3A_A OC1_A 99.0(3) . . ?
OC2_A V3A_A OC1_A 96.3(3) . . ?
OB2_A V3A_A OC1_A 151.4(3) . . ?
OF1_A V3A_A OB1_A 96.9(3) . . ?
OC2_A V3A_A OB1_A 156.8(3) . . ?
OB2_A V3A_A OB1_A 74.3(3) . . ?
OC1_A V3A_A OB1_A 84.1(3) . . ?
OF1_A V3A_A OA1_A 169.2(3) . . ?
OC2_A V3A_A OA1_A 84.8(3) . . ?
OB2_A V3A_A OA1_A 77.6(3) . . ?
OC1_A V3A_A OA1_A 78.2(3) . . ?
OB1_A V3A_A OA1_A 72.5(2) . . ?
OF1_A V3A_A V1A_A 137.4(3) . 5 ?
OC2_A V3A_A V1A_A 81.0(2) . 5 ?
OB2_A V3A_A V1A_A 35.8(2) . 5 ?
OC1_A V3A_A V1A_A 122.4(2) . 5 ?
OB1_A V3A_A V1A_A 79.34(18) . 5 ?
OA1_A V3A_A V1A_A 44.22(17) . 5 ?
V1A_A OE1_A V2A_A 109.0(4) . . ?
V1A_A OE2_A V2B_A 114.1(4) 5 . ?
V2A_A OD1_A V2B_A 116.1(4) . . ?
V3B_A OC3_A V2A_A 115.2(4) . 5 ?
V1A_A OB2_A V3A_A 107.1(3) 5 . ?
V1A_A OB2_A V3B_A 106.5(3) 5 . ?
V3A_A OB2_A V3B_A 106.8(3) . . ?
V3A_A OC2_A V2B_A 114.8(4) . . ?
V3A_A OC1_A V2A_A 112.8(3) . . ?
V1A_A OB1_A V3B_A 107.9(3) . . ?
V1A_A OB1_A V3A_A 105.0(3) . . ?
V3B_A OB1_A V3A_A 97.6(3) . . ?
V3B_A OC4_A V2B_A 117.1(4) . 5 ?
V1A_A OA1_A V1A_A 103.0(3) . 5 ?
V1A_A OA1_A V3A_A 101.7(3) . . ?
V1A_A OA1_A V3A_A 88.9(2) 5 . ?
V1A_A OA1_A V3B_A 90.7(3) . 5 ?
V1A_A OA1_A V3B_A 96.2(3) 5 5 ?
V3A_A OA1_A V3B_A 165.1(3) . 5 ?
V1A_A OA1_A V2A_A 88.9(2) . . ?
V1A_A OA1_A V2A_A 168.0(3) 5 . ?
V3A_A OA1_A V2A_A 90.1(2) . . ?
V3B_A OA1_A V2A_A 82.0(2) 5 . ?
V1A_A OA1_A V2B_A 168.7(3) . . ?
V1A_A OA1_A V2B_A 86.6(2) 5 . ?
V3A_A OA1_A V2B_A 84.2(2) . . ?
V3B_A OA1_A V2B_A 82.1(2) 5 . ?
V2A_A OA1_A V2B_A 81.4(2) . . ?
OG2_B V2B_B OC4_B 103.6(4) . 7 ?
OG2_B V2B_B OD1_B 103.9(3) . . ?
OC4_B V2B_B OD1_B 92.4(3) 7 . ?
OG2_B V2B_B OC2_B 101.0(3) . . ?
OC4_B V2B_B OC2_B 154.8(3) 7 . ?
OD1_B V2B_B OC2_B 86.8(3) . . ?
OG2_B V2B_B OE2_B 102.7(3) . . ?
OC4_B V2B_B OE2_B 87.8(3) 7 . ?
OD1_B V2B_B OE2_B 152.5(3) . . ?
OC2_B V2B_B OE2_B 81.6(3) . . ?
OG2_B V2B_B OA1_B 174.3(3) . . ?
OC4_B V2B_B OA1_B 80.6(3) 7 . ?
OD1_B V2B_B OA1_B 79.5(3) . . ?
OC2_B V2B_B OA1_B 74.5(3) . . ?
OE2_B V2B_B OA1_B 73.4(2) . . ?
OG2_B V2B_B V2A_B 135.1(3) . . ?
OC4_B V2B_B V2A_B 83.9(2) 7 . ?
OD1_B V2B_B V2A_B 31.2(2) . . ?
OC2_B V2B_B V2A_B 82.5(2) . . ?
OE2_B V2B_B V2A_B 121.9(2) . . ?
OA1_B V2B_B V2A_B 48.47(16) . . ?
OG2_B V2B_B V3B_B 135.9(3) . 7 ?
OC4_B V2B_B V3B_B 32.5(2) 7 7 ?
OD1_B V2B_B V3B_B 81.0(2) . 7 ?
OC2_B V2B_B V3B_B 123.1(2) . 7 ?
OE2_B V2B_B V3B_B 84.6(2) . 7 ?
OA1_B V2B_B V3B_B 48.72(15) . 7 ?
V2A_B V2B_B V3B_B 59.67(5) . 7 ?
OE1_B V1A_B OE2_B 107.5(3) . 7 ?
OE1_B V1A_B OB2_B 99.8(3) . 7 ?
OE2_B V1A_B OB2_B 99.3(3) 7 7 ?
OE1_B V1A_B OA1_B 89.5(3) . . ?
OE2_B V1A_B OA1_B 161.4(3) 7 . ?
OB2_B V1A_B OA1_B 84.8(3) 7 . ?
OE1_B V1A_B OB1_B 96.8(3) . . ?
OE2_B V1A_B OB1_B 91.5(3) 7 . ?
OB2_B V1A_B OB1_B 156.5(3) 7 . ?
OA1_B V1A_B OB1_B 78.7(3) . . ?
OE1_B V1A_B OA1_B 166.6(3) . 7 ?
OE2_B V1A_B OA1_B 85.4(3) 7 7 ?
OB2_B V1A_B OA1_B 81.4(3) 7 7 ?
OA1_B V1A_B OA1_B 77.3(3) . 7 ?
OB1_B V1A_B OA1_B 78.7(2) . 7 ?
OE1_B V1A_B V2A_B 40.2(3) . . ?
OE2_B V1A_B V2A_B 147.6(2) 7 . ?
OB2_B V1A_B V2A_B 91.1(2) 7 . ?
OA1_B V1A_B V2A_B 49.48(18) . . ?
OB1_B V1A_B V2A_B 90.82(19) . . ?
OA1_B V1A_B V2A_B 126.71(18) 7 . ?
OE1_B V1A_B V3A_B 137.0(2) . 7 ?
OE2_B V1A_B V3A_B 83.1(2) 7 7 ?
OB2_B V1A_B V3A_B 37.4(2) 7 7 ?
OA1_B V1A_B V3A_B 89.61(19) . 7 ?
OB1_B V1A_B V3A_B 125.14(19) . 7 ?
OA1_B V1A_B V3A_B 46.51(17) 7 7 ?
V2A_B V1A_B V3A_B 120.95(7) . 7 ?
OE1_B V1A_B V3B_B 86.6(3) . 7 ?
OE2_B V1A_B V3B_B 137.1(2) 7 7 ?
OB2_B V1A_B V3B_B 37.8(2) 7 7 ?
OA1_B V1A_B V3B_B 49.15(18) . 7 ?
OB1_B V1A_B V3B_B 127.8(2) . 7 ?
OA1_B V1A_B V3B_B 86.34(17) 7 7 ?
V2A_B V1A_B V3B_B 59.67(5) . 7 ?
V3A_B V1A_B V3B_B 61.30(5) 7 7 ?
OG1_B V2A_B OD1_B 104.8(4) . . ?
OG1_B V2A_B OC3_B 104.4(4) . 7 ?
OD1_B V2A_B OC3_B 93.1(3) . 7 ?
OG1_B V2A_B OC1_B 99.6(3) . . ?
OD1_B V2A_B OC1_B 92.4(3) . . ?
OC3_B V2A_B OC1_B 153.1(3) 7 . ?
OG1_B V2A_B OE1_B 100.7(4) . . ?
OD1_B V2A_B OE1_B 154.3(3) . . ?
OC3_B V2A_B OE1_B 82.8(3) 7 . ?
OC1_B V2A_B OE1_B 81.0(3) . . ?
OG1_B V2A_B OA1_B 171.0(3) . . ?
OD1_B V2A_B OA1_B 82.8(3) . . ?
OC3_B V2A_B OA1_B 79.7(3) 7 . ?
OC1_B V2A_B OA1_B 75.0(2) . . ?
OE1_B V2A_B OA1_B 71.6(2) . . ?
OG1_B V2A_B V3B_B 135.6(3) . 7 ?
OD1_B V2A_B V3B_B 82.8(2) . 7 ?
OC3_B V2A_B V3B_B 31.3(2) 7 7 ?
OC1_B V2A_B V3B_B 124.1(2) . 7 ?
OE1_B V2A_B V3B_B 80.63(19) . 7 ?
OA1_B V2A_B V3B_B 49.15(16) . 7 ?
OG1_B V2A_B V1A_B 131.2(3) . . ?
OD1_B V2A_B V1A_B 123.9(2) . . ?
OC3_B V2A_B V1A_B 77.3(2) 7 . ?
OC1_B V2A_B V1A_B 77.8(2) . . ?
OE1_B V2A_B V1A_B 30.52(18) . . ?
OA1_B V2A_B V1A_B 41.18(16) . . ?
V3B_B V2A_B V1A_B 60.64(5) 7 . ?
OG1_B V2A_B V2B_B 137.9(3) . . ?
OD1_B V2A_B V2B_B 33.1(2) . . ?
OC3_B V2A_B V2B_B 83.5(2) 7 . ?
OC1_B V2A_B V2B_B 86.9(2) . . ?
OE1_B V2A_B V2B_B 121.35(19) . . ?
OA1_B V2A_B V2B_B 49.88(16) . . ?
V3B_B V2A_B V2B_B 60.17(5) 7 . ?
V1A_B V2A_B V2B_B 90.83(6) . . ?
OF1_B V3A_B OC2_B 105.7(4) . . ?
OF1_B V3A_B OC1_B 97.8(3) . . ?
OC2_B V3A_B OC1_B 96.3(3) . . ?
OF1_B V3A_B OB2_B 103.2(3) . . ?
OC2_B V3A_B OB2_B 96.6(3) . . ?
OC1_B V3A_B OB2_B 151.3(3) . . ?
OF1_B V3A_B OB1_B 98.6(3) . . ?
OC2_B V3A_B OB1_B 155.5(3) . . ?
OC1_B V3A_B OB1_B 83.3(3) . . ?
OB2_B V3A_B OB1_B 74.6(3) . . ?
OF1_B V3A_B OA1_B 170.5(3) . . ?
OC2_B V3A_B OA1_B 83.4(3) . . ?
OC1_B V3A_B OA1_B 77.9(3) . . ?
OB2_B V3A_B OA1_B 78.3(3) . . ?
OB1_B V3A_B OA1_B 72.5(2) . . ?
OF1_B V3A_B V1A_B 138.6(3) . 7 ?
OC2_B V3A_B V1A_B 80.5(2) . 7 ?
OC1_B V3A_B V1A_B 122.6(2) . 7 ?
OB2_B V3A_B V1A_B 35.89(19) . 7 ?
OB1_B V3A_B V1A_B 79.19(18) . 7 ?
OA1_B V3A_B V1A_B 44.70(17) . 7 ?
OF2_B V3B_B OC3_B 105.6(4) . . ?
OF2_B V3B_B OC4_B 101.7(4) . . ?
OC3_B V3B_B OC4_B 95.9(3) . . ?
OF2_B V3B_B OB2_B 101.1(3) . . ?
OC3_B V3B_B OB2_B 92.4(3) . . ?
OC4_B V3B_B OB2_B 152.5(3) . . ?
OF2_B V3B_B OB1_B 98.7(3) . . ?
OC3_B V3B_B OB1_B 154.4(3) . . ?
OC4_B V3B_B OB1_B 86.7(3) . . ?
OB2_B V3B_B OB1_B 75.0(3) . . ?
OF2_B V3B_B OA1_B 172.4(3) . 7 ?
OC3_B V3B_B OA1_B 81.1(3) . 7 ?
OC4_B V3B_B OA1_B 80.8(3) . 7 ?
OB2_B V3B_B OA1_B 74.7(2) . 7 ?
OB1_B V3B_B OA1_B 74.2(2) . 7 ?
OF2_B V3B_B V2A_B 138.3(3) . 7 ?
OC3_B V3B_B V2A_B 33.1(2) . 7 ?
OC4_B V3B_B V2A_B 83.6(2) . 7 ?
OB2_B V3B_B V2A_B 89.4(2) . 7 ?
OB1_B V3B_B V2A_B 123.01(19) . 7 ?
OA1_B V3B_B V2A_B 48.85(16) 7 7 ?
OF2_B V3B_B V2B_B 133.2(3) . 7 ?
OC3_B V3B_B V2B_B 84.9(2) . 7 ?
OC4_B V3B_B V2B_B 31.5(2) . 7 ?
OB2_B V3B_B V2B_B 124.3(2) . 7 ?
OB1_B V3B_B V2B_B 84.24(19) . 7 ?
OA1_B V3B_B V2B_B 49.84(16) 7 7 ?
V2A_B V3B_B V2B_B 60.16(5) 7 7 ?
OF2_B V3B_B V1A_B 136.3(3) . 7 ?
OC3_B V3B_B V1A_B 77.6(2) . 7 ?
OC4_B V3B_B V1A_B 121.5(2) . 7 ?
OB2_B V3B_B V1A_B 35.78(19) . 7 ?
OB1_B V3B_B V1A_B 79.41(19) . 7 ?
OA1_B V3B_B V1A_B 40.71(16) 7 7 ?
V2A_B V3B_B V1A_B 59.69(5) 7 7 ?
V2B_B V3B_B V1A_B 90.28(6) 7 7 ?
V1A_B OE2_B V2B_B 115.0(3) 7 . ?
V1A_B OE1_B V2A_B 109.3(4) . . ?
V2A_B OD1_B V2B_B 115.7(4) . . ?
V2B_B OC4_B V3B_B 115.9(4) 7 . ?
V1A_B OB1_B V3B_B 108.8(3) . . ?
V1A_B OB1_B V3A_B 105.0(3) . . ?
V3B_B OB1_B V3A_B 97.2(3) . . ?
V3A_B OC1_B V2A_B 112.8(3) . . ?
V3A_B OC2_B V2B_B 116.3(4) . . ?
V1A_B OB2_B V3A_B 106.8(3) 7 . ?
V1A_B OB2_B V3B_B 106.5(3) 7 . ?
V3A_B OB2_B V3B_B 106.5(3) . . ?
V3B_B OC3_B V2A_B 115.7(4) . 7 ?
V1A_B OA1_B V1A_B 102.7(3) . 7 ?
V1A_B OA1_B V3A_B 101.8(3) . . ?
V1A_B OA1_B V3A_B 88.8(2) 7 . ?
V1A_B OA1_B V2A_B 89.3(3) . . ?
V1A_B OA1_B V2A_B 167.8(3) 7 . ?
V3A_B OA1_B V2A_B 90.4(2) . . ?
V1A_B OA1_B V3B_B 90.1(2) . 7 ?
V1A_B OA1_B V3B_B 96.1(2) 7 7 ?
V3A_B OA1_B V3B_B 165.8(3) . 7 ?
V2A_B OA1_B V3B_B 82.0(2) . 7 ?
V1A_B OA1_B V2B_B 168.4(3) . . ?
V1A_B OA1_B V2B_B 86.2(2) 7 . ?
V3A_B OA1_B V2B_B 85.6(2) . . ?
V2A_B OA1_B V2B_B 81.6(2) . . ?
V3B_B OA1_B V2B_B 81.4(2) 7 . ?
C13 N1 C1 105.9(8) . . ?
C13 N1 C19 111.4(8) . . ?
C1 N1 C19 112.9(7) . . ?
C13 N1 C7 111.7(8) . . ?
C1 N1 C7 111.1(7) . . ?
C19 N1 C7 104.1(8) . . ?
N1 C1 C2 116.1(9) . . ?
N1 C1 H1A 108.3 . . ?
C2 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
C2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C3 C2 C1 107.4(9) . . ?
C3 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
C3 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C2 C3 C4 114.1(10) . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 C3 111.9(10) . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 112.6(11) . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 114.2(8) . . ?
C8 C7 H7A 108.7 . . ?
N1 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
N1 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 C9 109.0(9) . . ?
C7 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C8 111.9(9) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 114.2(9) . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C12 113.7(10) . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 115.8(9) . . ?
C14 C13 H13A 108.3 . . ?
N1 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
N1 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 C15 109.7(10) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C16 108.4(11) . . ?
C14 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
C14 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C17 C16 C15 116.0(15) . . ?
C17 C16 H16A 108.3 . . ?
C15 C16 H16A 108.3 . . ?
C17 C16 H16B 108.3 . . ?
C15 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C16 C17 C18 110.0(17) . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 115.6(9) . . ?
N1 C19 H19A 108.4 . . ?
C20 C19 H19A 108.4 . . ?
N1 C19 H19B 108.4 . . ?
C20 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
C21 C20 C19 108.7(9) . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C20 C21 C22 112.8(9) . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C23 113.6(10) . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 116.1(13) . . ?
C24 C23 H23A 108.3 . . ?
C22 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C37 N2 C43 108.8(7) . . ?
C37 N2 C31 111.6(8) . . ?
C43 N2 C31 108.9(7) . . ?
C37 N2 C25 108.4(7) . . ?
C43 N2 C25 111.2(8) . . ?
C31 N2 C25 107.9(7) . . ?
C26 C25 N2 115.1(8) . . ?
C26 C25 H25A 108.5 . . ?
N2 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
N2 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 C27 108.4(9) . . ?
C25 C26 H26A 110.0 . . ?
C27 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
C27 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C28 C27 C26 115.6(10) . . ?
C28 C27 H27A 108.4 . . ?
C26 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C26 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 C29B 124.5(14) . . ?
C27 C28 C29A 100.4(14) . . ?
C29B C28 C29A 34.9(12) . . ?
C27 C28 H28A 111.7 . . ?
C29B C28 H28A 115.2 . . ?
C29A C28 H28A 111.7 . . ?
C27 C28 H28B 111.7 . . ?
C29B C28 H28B 78.6 . . ?
C29A C28 H28B 111.7 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 106.2 . . ?
C29B C28 H28C 106.2 . . ?
C29A C28 H28C 92.7 . . ?
H28A C28 H28C 22.0 . . ?
H28B C28 H28C 129.3 . . ?
C27 C28 H28D 106.2 . . ?
C29B C28 H28D 106.2 . . ?
C29A C28 H28D 141.0 . . ?
H28A C28 H28D 84.4 . . ?
H28B C28 H28D 31.3 . . ?
H28C C28 H28D 106.4 . . ?
C30A C29A C28 110(2) . . ?
C30A C29A H29A 109.7 . . ?
C28 C29A H29A 109.7 . . ?
C30A C29A H29B 109.7 . . ?
C28 C29A H29B 109.7 . . ?
H29A C29A H29B 108.2 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28 C29B C30B 104(2) . . ?
C28 C29B H29C 110.9 . . ?
C30B C29B H29C 110.9 . . ?
C28 C29B H29D 110.9 . . ?
C30B C29B H29D 110.9 . . ?
H29C C29B H29D 109.0 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
N2 C31 C32 116.5(8) . . ?
N2 C31 H31A 108.2 . . ?
C32 C31 H31A 108.2 . . ?
N2 C31 H31B 108.2 . . ?
C32 C31 H31B 108.2 . . ?
H31A C31 H31B 107.3 . . ?
C33 C32 C31 108.3(8) . . ?
C33 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C34 C33 C32 113.1(8) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 111.5(9) . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 113.6(10) . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 C38 116.5(8) . . ?
N2 C37 H37A 108.2 . . ?
C38 C37 H37A 108.2 . . ?
N2 C37 H37B 108.2 . . ?
C38 C37 H37B 108.2 . . ?
H37A C37 H37B 107.3 . . ?
C37 C38 C39 108.6(8) . . ?
C37 C38 H38A 110.0 . . ?
C39 C38 H38A 110.0 . . ?
C37 C38 H38B 110.0 . . ?
C39 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
C40 C39 C38 113.8(9) . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 C39 113.4(9) . . ?
C41 C40 H40A 108.9 . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 C42 112.9(10) . . ?
C40 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 C43 C44 115.4(8) . . ?
N2 C43 H43A 108.4 . . ?
C44 C43 H43A 108.4 . . ?
N2 C43 H43B 108.4 . . ?
C44 C43 H43B 108.4 . . ?
H43A C43 H43B 107.5 . . ?
C45 C44 C43 111.1(9) . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 C46 111.2(12) . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C47 C46 C45 115.1(17) . . ?
C47 C46 H46A 108.5 . . ?
C45 C46 H46A 108.5 . . ?
C47 C46 H46B 108.5 . . ?
C45 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
C46 C47 C48 109.7(18) . . ?
C46 C47 H47A 109.7 . . ?
C48 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
C48 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 O1 C52 111.0(8) . . ?
C50 O2 C51 109.4(8) . . ?
O1 C49 C50 110.8(10) . . ?
O1 C49 H49A 109.5 . . ?
C50 C49 H49A 109.5 . . ?
O1 C49 H49B 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
O2 C50 C49 110.4(10) . . ?
O2 C50 H50A 109.6 . . ?
C49 C50 H50A 109.6 . . ?
O2 C50 H50B 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
O2 C51 C52 110.9(10) . . ?
O2 C51 H51A 109.5 . . ?
C52 C51 H51A 109.5 . . ?
O2 C51 H51B 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.0 . . ?
O1 C52 C51 111.1(9) . . ?
O1 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
O1 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C53 O3 C56 111.3(9) . . ?
C54 O4 C55 110.6(9) . . ?
O3 C53 C54 110.9(10) . . ?
O3 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
O3 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.0 . . ?
O4 C54 C53 111.6(10) . . ?
O4 C54 H54A 109.3 . . ?
C53 C54 H54A 109.3 . . ?
O4 C54 H54B 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 108.0 . . ?
O4 C55 C56 110.8(10) . . ?
O4 C55 H55A 109.5 . . ?
C56 C55 H55A 109.5 . . ?
O4 C55 H55B 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
O3 C56 C55 110.0(11) . . ?
O3 C56 H56A 109.7 . . ?
C55 C56 H56A 109.7 . . ?
O3 C56 H56B 109.7 . . ?
C55 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
C57 O5 C60 111.2(9) . . ?
C58 O6 C59 108.6(9) . . ?
O5 C57 C58 109.8(10) . . ?
O5 C57 H57A 109.7 . . ?
C58 C57 H57A 109.7 . . ?
O5 C57 H57B 109.7 . . ?
C58 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
O6 C58 C57 113.0(10) . . ?
O6 C58 H58A 109.0 . . ?
C57 C58 H58A 109.0 . . ?
O6 C58 H58B 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
O6 C59 C60 111.4(11) . . ?
O6 C59 H59A 109.3 . . ?
C60 C59 H59A 109.3 . . ?
O6 C59 H59B 109.3 . . ?
C60 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
O5 C60 C59 111.4(10) . . ?
O5 C60 H60A 109.3 . . ?
C59 C60 H60A 109.3 . . ?
O5 C60 H60B 109.3 . . ?
C59 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
C64 O7 C61 110.1(9) . . ?
C62 O8 C63 110.5(9) . . ?
O7 C61 C62 110.9(10) . . ?
O7 C61 H61A 109.5 . . ?
C62 C61 H61A 109.5 . . ?
O7 C61 H61B 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
O8 C62 C61 110.1(10) . . ?
O8 C62 H62A 109.6 . . ?
C61 C62 H62A 109.6 . . ?
O8 C62 H62B 109.6 . . ?
C61 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
O8 C63 C64 110.0(10) . . ?
O8 C63 H63A 109.7 . . ?
C64 C63 H63A 109.7 . . ?
O8 C63 H63B 109.7 . . ?
C64 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
O7 C64 C63 111.8(10) . . ?
O7 C64 H64A 109.3 . . ?
C63 C64 H64A 109.3 . . ?
O7 C64 H64B 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 107.9 . . ?
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
V2A_A OG1_A 1.613(7) . ?
V2A_A OD1_A 1.789(7) . ?
V2A_A OC3_A 1.840(7) 5 ?
V2A_A OC1_A 1.958(7) . ?
V2A_A OE1_A 2.092(7) . ?
V2A_A OA1_A 2.350(7) . ?
V2A_A V3B_A 3.074(2) 5 ?
V2A_A V1A_A 3.076(2) . ?
V2A_A V2B_A 3.098(2) . ?
V1A_A OE1_A 1.674(7) . ?
V1A_A OE2_A 1.691(7) 5 ?
V1A_A OB2_A 1.890(7) 5 ?
V1A_A OA1_A 2.030(7) . ?
V1A_A OB1_A 2.059(7) . ?
V1A_A OA1_A 2.153(7) 5 ?
V1A_A V3A_A 3.087(2) 5 ?
V1A_A V3B_A 3.116(2) 5 ?
V2B_A OG2_A 1.592(7) . ?
V2B_A OC4_A 1.830(8) 5 ?
V2B_A OD1_A 1.862(7) . ?
V2B_A OC2_A 1.981(8) . ?
V2B_A OE2_A 2.028(7) . ?
V2B_A OA1_A 2.399(7) . ?
V2B_A V3B_A 3.112(2) 5 ?
V3B_A OF2_A 1.599(7) . ?
V3B_A OC3_A 1.803(7) . ?
V3B_A OC4_A 1.818(7) . ?
V3B_A OB2_A 1.998(7) . ?
V3B_A OB1_A 2.077(7) . ?
V3B_A OA1_A 2.338(7) 5 ?
V3B_A V2A_A 3.074(2) 5 ?
V3B_A V2B_A 3.112(2) 5 ?
V3B_A V1A_A 3.116(2) 5 ?
V3A_A OF1_A 1.601(7) . ?
V3A_A OC2_A 1.722(7) . ?
V3A_A OB2_A 1.947(7) . ?
V3A_A OC1_A 1.954(7) . ?
V3A_A OB1_A 2.134(6) . ?
V3A_A OA1_A 2.253(7) . ?
V3A_A V1A_A 3.087(2) 5 ?
OE2_A V1A_A 1.691(7) 5 ?
OC3_A V2A_A 1.840(7) 5 ?
OB2_A V1A_A 1.890(7) 5 ?
OC4_A V2B_A 1.830(8) 5 ?
OA1_A V1A_A 2.153(7) 5 ?
OA1_A V3B_A 2.338(7) 5 ?
V2B_B OG2_B 1.609(7) . ?
V2B_B OC4_B 1.800(7) 7 ?
V2B_B OD1_B 1.874(7) . ?
V2B_B OC2_B 1.984(7) . ?
V2B_B OE2_B 2.007(7) . ?
V2B_B OA1_B 2.390(6) . ?
V2B_B V2A_B 3.093(2) . ?
V2B_B V3B_B 3.093(2) 7 ?
V1A_B OE1_B 1.656(7) . ?
V1A_B OE2_B 1.690(7) 7 ?
V1A_B OB2_B 1.894(7) 7 ?
V1A_B OA1_B 2.027(6) . ?
V1A_B OB1_B 2.055(6) . ?
V1A_B OA1_B 2.177(7) 7 ?
V1A_B V2A_B 3.078(2) . ?
V1A_B V3A_B 3.094(2) 7 ?
V1A_B V3B_B 3.107(2) 7 ?
V2A_B OG1_B 1.609(7) . ?
V2A_B OD1_B 1.780(7) . ?
V2A_B OC3_B 1.862(7) 7 ?
V2A_B OC1_B 1.971(7) . ?
V2A_B OE1_B 2.104(7) . ?
V2A_B OA1_B 2.340(6) . ?
V2A_B V3B_B 3.077(2) 7 ?
V3A_B OF1_B 1.601(7) . ?
V3A_B OC2_B 1.722(7) . ?
V3A_B OC1_B 1.937(7) . ?
V3A_B OB2_B 1.960(7) . ?
V3A_B OB1_B 2.128(7) . ?
V3A_B OA1_B 2.245(6) . ?
V3A_B V1A_B 3.094(2) 7 ?
V3B_B OF2_B 1.600(7) . ?
V3B_B OC3_B 1.772(7) . ?
V3B_B OC4_B 1.848(7) . ?
V3B_B OB2_B 1.984(7) . ?
V3B_B OB1_B 2.088(7) . ?
V3B_B OA1_B 2.351(6) 7 ?
V3B_B V2A_B 3.077(2) 7 ?
V3B_B V2B_B 3.093(2) 7 ?
V3B_B V1A_B 3.107(2) 7 ?
OE2_B V1A_B 1.690(7) 7 ?
OC4_B V2B_B 1.800(7) 7 ?
OB2_B V1A_B 1.894(7) 7 ?
OC3_B V2A_B 1.862(7) 7 ?
OA1_B V1A_B 2.177(7) 7 ?
OA1_B V3B_B 2.351(6) 7 ?
N1 C13 1.522(13) . ?
N1 C1 1.528(13) . ?
N1 C19 1.529(13) . ?
N1 C7 1.538(12) . ?
C1 C2 1.532(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.528(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.532(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.513(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.543(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.534(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.539(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.539(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.500(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.532(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.513(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.548(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.558(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.46(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.57(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.544(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.520(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.534(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.536(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.48(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N2 C37 1.507(12) . ?
N2 C43 1.520(12) . ?
N2 C31 1.525(12) . ?
N2 C25 1.527(12) . ?
C25 C26 1.525(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.534(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.507(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29B 1.53(3) . ?
C28 C29A 1.62(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C29A C30A 1.48(3) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C29B C30B 1.56(4) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 C32 1.530(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.529(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.523(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.527(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.521(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.525(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.531(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.525(14) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.508(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.537(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.522(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.520(15) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.60(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.43(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.53(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O1 C49 1.430(13) . ?
O1 C52 1.436(12) . ?
O2 C50 1.433(15) . ?
O2 C51 1.436(15) . ?
C49 C50 1.511(17) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.493(16) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O3 C53 1.423(14) . ?
O3 C56 1.432(14) . ?
O4 C54 1.417(16) . ?
O4 C55 1.418(16) . ?
C53 C54 1.505(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.492(18) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O5 C57 1.427(12) . ?
O5 C60 1.437(14) . ?
O6 C58 1.413(14) . ?
O6 C59 1.445(13) . ?
C57 C58 1.497(18) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.47(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
O7 C64 1.406(14) . ?
O7 C61 1.448(13) . ?
O8 C62 1.419(14) . ?
O8 C63 1.431(14) . ?
C61 C62 1.513(17) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.514(18) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
