#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:34:33 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/22/7062257.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_7062257
loop_
_publ_author_name
'Liu, Xinxin'
'Wang, Xianyu'
'Guo, Biao'
'Zhao, Sisi'
'Zhou, Lijing'
'Kong, Lian'
'Zhao, Zhen'
_publ_section_title
;
 Synthesis and proton conducting ability of a crystalline 3-D vanadoborate
 with [V6B20] architectures
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3628
_journal_page_last               3634
_journal_paper_doi               10.1039/D2NJ05801D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C8 H36 B20 N8 O56 V6'
_chemical_formula_weight         1662.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-10-16 deposited with the CCDC.	2023-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                93.043(2)
_cell_angle_beta                 113.419(2)
_cell_angle_gamma                112.323(3)
_cell_formula_units_Z            1
_cell_length_a                   11.2545(7)
_cell_length_b                   11.9688(8)
_cell_length_c                   12.3424(7)
_cell_measurement_reflns_used    41690
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.755
_cell_measurement_theta_min      2.952
_cell_volume                     1369.89(16)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41625
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.755
_diffrn_reflns_theta_min         2.952
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_description       block
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.394
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         5191
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0559P)²+9.0886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4749
_reflns_number_total             5191
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj05801d2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7062257.cif.'
_cod_original_cell_volume        1369.89(15)
_cod_database_code               7062257
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.915
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V -0.18955(7) -0.09559(6) 0.62635(6) 0.01189(17) Uani 1 1 d . . . . .
V2 V 0.22536(7) -0.09115(6) 0.52614(6) 0.01189(17) Uani 1 1 d . . . . .
V3 V -0.03500(7) 0.19026(6) 0.34737(6) 0.01242(17) Uani 1 1 d . . . . .
O1 O 0.3682(3) -0.0264(3) 1.0769(3) 0.0254(7) Uani 1 1 d . . . . .
H1 H 0.443687 -0.031113 1.084698 0.038 Uiso 1 1 calc R U . . .
O2 O 0.1873(3) 0.0212(3) 0.9426(2) 0.0149(6) Uani 1 1 d . . . . .
O3 O 0.0564(3) 0.1334(3) 0.8467(2) 0.0136(6) Uani 1 1 d . . . . .
O4 O 0.0071(3) -0.0641(3) 0.7355(2) 0.0142(6) Uani 1 1 d . . . . .
O5 O 0.3760(3) 0.0231(3) 0.8966(2) 0.0151(6) Uani 1 1 d . . . . .
O6 O 0.2273(3) 0.1183(3) 0.7846(3) 0.0152(6) Uani 1 1 d . . . . .
O7 O -0.1332(3) 0.0848(3) 0.6448(3) 0.0148(6) Uani 1 1 d . . . . .
O8 O -0.0380(3) 0.2798(3) 0.7861(3) 0.0173(6) Uani 1 1 d . . . . .
O9 O 0.1062(3) 0.2415(3) 0.6991(3) 0.0152(6) Uani 1 1 d . . . . .
O10 O -0.0314(5) 0.4780(3) 0.7995(3) 0.0341(8) Uani 1 1 d . . . . .
H10 H -0.004458 0.541975 0.773735 0.051 Uiso 1 1 calc R U . . .
O11 O 0.0350(3) 0.4089(3) 0.6601(3) 0.0177(6) Uani 1 1 d . . . . .
O12 O 0.3481(4) 0.3444(3) 0.8602(3) 0.0272(7) Uani 1 1 d . . . . .
H12 H 0.429495 0.344600 0.890260 0.041 Uiso 1 1 calc R U . . .
O13 O 0.2228(3) -0.0628(3) 0.6820(2) 0.0153(6) Uani 1 1 d . . . . .
O14 O 0.3510(3) -0.1318(3) 0.5394(3) 0.0188(6) Uani 1 1 d . . . . .
O15 O 0.3030(3) 0.0858(3) 0.5380(2) 0.0143(6) Uani 1 1 d . . . . .
O16 O 0.4322(3) 0.1341(3) 0.7568(2) 0.0139(6) Uani 1 1 d . . . . .
O17 O 0.5194(3) 0.2744(3) 0.6495(3) 0.0177(6) Uani 1 1 d . . . . .
O18 O 0.2999(3) 0.2473(3) 0.6602(2) 0.0139(6) Uani 1 1 d . . . . .
O19 O 0.1988(3) 0.3894(3) 0.5947(3) 0.0155(6) Uani 1 1 d . . . . .
O20 O -0.0510(3) 0.2372(3) 0.4954(3) 0.0151(6) Uani 1 1 d . . . . .
O21 O -0.0531(3) 0.2895(3) 0.2661(3) 0.0227(7) Uani 1 1 d . . . . .
O22 O 0.1672(3) 0.2306(3) 0.4454(2) 0.0135(5) Uani 1 1 d . . . . .
O23 O 0.4011(3) 0.4009(3) 0.5638(3) 0.0172(6) Uani 1 1 d . . . . .
O24 O 0.6369(4) 0.4466(4) 0.5889(4) 0.0374(9) Uani 1 1 d . . . . .
H24 H 0.618069 0.494777 0.544941 0.056 Uiso 1 1 calc R U . . .
O25 O -0.2878(3) -0.1462(3) 0.6950(3) 0.0227(7) Uani 1 1 d . . . . .
B1 B 0.3101(5) 0.0062(4) 0.9706(4) 0.0150(9) Uani 1 1 d . . . . .
B2 B 0.1156(5) 0.0517(4) 0.8278(4) 0.0140(8) Uani 1 1 d . . . . .
B3 B -0.0037(5) 0.1828(4) 0.7469(4) 0.0141(8) Uani 1 1 d . . . . .
B4 B -0.0121(5) 0.3862(4) 0.7460(4) 0.0181(9) Uani 1 1 d . . . . .
B5 B 0.3181(5) 0.0520(4) 0.7786(4) 0.0144(9) Uani 1 1 d . . . . .
B6 B 0.2505(5) 0.2416(4) 0.7552(4) 0.0145(9) Uani 1 1 d . . . . .
B7 B 0.0729(5) 0.3220(4) 0.6094(4) 0.0150(9) Uani 1 1 d . . . . .
B8 B 0.3908(5) 0.1826(4) 0.6519(4) 0.0136(8) Uani 1 1 d . . . . .
B9 B 0.2643(5) 0.3194(4) 0.5632(4) 0.0148(9) Uani 1 1 d . . . . .
B10 B 0.5165(5) 0.3723(5) 0.5998(4) 0.0196(10) Uani 1 1 d . . . . .
O1W O 0.3635(4) -0.0858(3) 1.2999(3) 0.0359(8) Uiso 1 1 d . . . . .
O2W O 0.6318(11) 0.3280(10) 0.9525(9) 0.136(3) Uiso 1 1 d . . . . .
O3W O 0.500000 0.500000 1.000000 0.57(4) Uiso 1 2 d S . P . .
O4W O 0.000000 0.000000 0.500000 0.46(3) Uiso 1 2 d S . P . .
N1A N 0.747(2) 0.370(3) 1.4076(16) 0.059(6) Uani 0.5 1 d D U P A -1
H1AA H 0.779991 0.452958 1.409853 0.071 Uiso 0.5 1 calc R U P A -1
H1AB H 0.823793 0.352363 1.443774 0.071 Uiso 0.5 1 calc R U P A -1
H1AC H 0.692698 0.350107 1.447804 0.071 Uiso 0.5 1 calc R U P A -1
N2A N 0.599(3) 0.452(3) 1.172(3) 0.217(15) Uani 0.5 1 d D U P A -1
C1A C 0.656(3) 0.2948(19) 1.2746(19) 0.114(8) Uani 0.5 1 d D U P A -1
H1AD H 0.719086 0.307952 1.234107 0.137 Uiso 0.5 1 calc R U P A -1
H1AE H 0.612779 0.205165 1.272507 0.137 Uiso 0.5 1 calc R U P A -1
C2A C 0.540(2) 0.332(2) 1.207(2) 0.143(9) Uani 0.5 1 d D U P A -1
H2AA H 0.494117 0.341398 1.258233 0.172 Uiso 0.5 1 calc R U P A -1
H2AB H 0.465386 0.265150 1.132649 0.172 Uiso 0.5 1 calc R U P A -1
N1B N 0.742(2) 0.383(2) 1.4381(12) 0.034(3) Uani 0.5 1 d D U P A 1
H1BA H 0.789507 0.462954 1.435388 0.041 Uiso 0.5 1 calc R U P A 1
H1BB H 0.793126 0.340273 1.438044 0.041 Uiso 0.5 1 calc R U P A 1
H1BC H 0.730190 0.383581 1.507083 0.041 Uiso 0.5 1 calc R U P A 1
N2B N 0.6767(15) 0.3996(13) 1.1745(12) 0.069(3) Uani 0.5 1 d D U P A 1
C1B C 0.5935(11) 0.3211(10) 1.3267(11) 0.044(3) Uani 0.5 1 d D U P A 1
H1BD H 0.547720 0.378588 1.313611 0.052 Uiso 0.5 1 calc R U P A 1
H1BE H 0.530599 0.245049 1.340404 0.052 Uiso 0.5 1 calc R U P A 1
C2B C 0.6116(15) 0.2866(14) 1.2124(12) 0.072(4) Uani 0.5 1 d D U P A 1
H2BA H 0.673670 0.242774 1.231410 0.086 Uiso 0.5 1 calc R U P A 1
H2BB H 0.516352 0.229881 1.145046 0.086 Uiso 0.5 1 calc R U P A 1
N3A N 0.0881(11) 0.1875(11) 1.0775(10) 0.023(3) Uiso 0.50(2) 1 d . U P B 1
H3AA H 0.103271 0.168948 1.013111 0.027 Uiso 0.50(2) 1 calc R U P B 1
H3AB H -0.006876 0.167811 1.051169 0.027 Uiso 0.50(2) 1 calc R U P B 1
H3AC H 0.114384 0.142905 1.132282 0.027 Uiso 0.50(2) 1 calc R U P B 1
N4A N 0.382(3) 0.405(3) 1.095(2) 0.138(8) Uani 0.5 1 d . U P B 1
C3A C 0.171(3) 0.315(3) 1.133(3) 0.115(8) Uiso 0.50(2) 1 d D U P B 1
H3AD H 0.232943 0.323741 1.219496 0.138 Uiso 0.50(2) 1 calc R U P B 1
H3AE H 0.103757 0.350637 1.131374 0.138 Uiso 0.50(2) 1 calc R U P B 1
C4A C 0.271(4) 0.399(3) 1.078(3) 0.146(10) Uani 0.50(2) 1 d D U P B 1
H4AA H 0.211055 0.373356 0.989065 0.175 Uiso 0.50(2) 1 calc R U P B 1
H4AB H 0.286536 0.484890 1.104519 0.175 Uiso 0.50(2) 1 calc R U P B 1
N3B N 0.062(2) 0.1571(15) 1.0614(18) 0.070(6) Uiso 0.50(2) 1 d D U P B -1
H3BA H 0.044108 0.129058 0.983800 0.084 Uiso 0.50(2) 1 calc R U P B -1
H3BB H -0.006720 0.102625 1.077969 0.084 Uiso 0.50(2) 1 calc R U P B -1
H3BC H 0.150100 0.163518 1.114025 0.084 Uiso 0.50(2) 1 calc R U P B -1
N4B N 0.1713(17) 0.4908(12) 1.0674(12) 0.079(4) Uani 0.5 1 d D U P B -1
C3B C 0.062(2) 0.2772(13) 1.0746(19) 0.077(6) Uiso 0.50(2) 1 d D U P B -1
H3BD H 0.051258 0.294838 1.148443 0.092 Uiso 0.50(2) 1 calc R U P B -1
H3BE H -0.022038 0.274459 1.003868 0.092 Uiso 0.50(2) 1 calc R U P B -1
C4B C 0.201(2) 0.3853(15) 1.085(2) 0.093(6) Uani 0.50(2) 1 d D U P B -1
H4BA H 0.282601 0.404777 1.165471 0.112 Uiso 0.50(2) 1 calc R U P B -1
H4BB H 0.226180 0.361682 1.021517 0.112 Uiso 0.50(2) 1 calc R U P B -1
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O25 V1 O22 110.50(14) . 2_556 ?
O25 V1 O4 108.44(14) . . ?
O22 V1 O4 76.98(12) 2_556 . ?
O25 V1 O15 111.43(14) . 2_556 ?
O22 V1 O15 88.85(12) 2_556 2_556 ?
O4 V1 O15 140.12(12) . 2_556 ?
O25 V1 O7 107.67(14) . . ?
O22 V1 O7 141.83(11) 2_556 . ?
O4 V1 O7 91.21(12) . . ?
O15 V1 O7 77.20(12) 2_556 . ?
O25 V1 V2 120.84(11) . 2_556 ?
O22 V1 V2 115.18(8) 2_556 2_556 ?
O4 V1 V2 116.67(9) . 2_556 ?
O15 V1 V2 38.35(8) 2_556 2_556 ?
O7 V1 V2 39.51(8) . 2_556 ?
O25 V1 V3 118.81(11) . 2_556 ?
O22 V1 V3 38.30(8) 2_556 2_556 ?
O4 V1 V3 38.96(8) . 2_556 ?
O15 V1 V3 115.76(8) 2_556 2_556 ?
O7 V1 V3 118.73(8) . 2_556 ?
V2 V1 V3 120.34(3) 2_556 2_556 ?
O14 V2 O15 106.79(14) . . ?
O14 V2 O13 110.66(14) . . ?
O15 V2 O13 90.00(12) . . ?
O14 V2 O7 106.12(13) . 2_556 ?
O15 V2 O7 78.09(12) . 2_556 ?
O13 V2 O7 143.19(12) . 2_556 ?
O14 V2 O20 110.26(14) . 2_556 ?
O15 V2 O20 142.96(12) . 2_556 ?
O13 V2 O20 77.01(12) . 2_556 ?
O7 V2 O20 91.73(12) 2_556 2_556 ?
O14 V2 V1 116.96(11) . 2_556 ?
O15 V2 V1 39.00(8) . 2_556 ?
O13 V2 V1 116.94(9) . 2_556 ?
O7 V2 V1 39.76(8) 2_556 2_556 ?
O20 V2 V1 118.55(8) 2_556 2_556 ?
O14 V2 V3 122.32(11) . 2_556 ?
O15 V2 V3 116.36(8) . 2_556 ?
O13 V2 V3 38.37(9) . 2_556 ?
O7 V2 V3 118.37(8) 2_556 2_556 ?
O20 V2 V3 39.37(8) 2_556 2_556 ?
V1 V2 V3 120.71(3) 2_556 2_556 ?
O21 V3 O22 111.23(14) . . ?
O21 V3 O13 110.68(14) . 2_556 ?
O22 V3 O13 138.09(12) . 2_556 ?
O21 V3 O4 109.56(14) . 2_556 ?
O22 V3 O4 76.52(11) . 2_556 ?
O13 V3 O4 89.19(12) 2_556 2_556 ?
O21 V3 O20 108.50(14) . . ?
O22 V3 O20 90.43(12) . . ?
O13 V3 O20 76.90(12) 2_556 . ?
O4 V3 O20 141.94(11) 2_556 . ?
O21 V3 V1 119.92(11) . 2_556 ?
O22 V3 V1 38.30(8) . 2_556 ?
O13 V3 V1 115.16(9) 2_556 2_556 ?
O4 V3 V1 38.49(8) 2_556 2_556 ?
O20 V3 V1 117.87(8) . 2_556 ?
O21 V3 V2 121.13(11) . 2_556 ?
O22 V3 V2 114.68(8) . 2_556 ?
O13 V3 V2 38.32(8) 2_556 2_556 ?
O4 V3 V2 115.26(8) 2_556 2_556 ?
O20 V3 V2 39.31(8) . 2_556 ?
V1 V3 V2 118.95(3) 2_556 2_556 ?
B1 O1 H1 109.5 . . ?
B1 O2 B2 121.3(3) . . ?
B3 O3 B2 117.2(3) . . ?
B2 O4 V1 125.1(2) . . ?
B2 O4 V3 129.0(2) . 2_556 ?
V1 O4 V3 102.54(13) . 2_556 ?
B1 O5 B5 123.2(3) . . ?
B6 O6 B2 122.2(3) . . ?
B6 O6 B5 122.5(3) . . ?
B2 O6 B5 115.3(3) . . ?
B3 O7 V2 128.2(2) . 2_556 ?
B3 O7 V1 124.6(2) . . ?
V2 O7 V1 100.73(13) 2_556 . ?
B4 O8 B3 121.7(3) . . ?
B6 O9 B3 121.3(3) . . ?
B6 O9 B7 121.2(3) . . ?
B3 O9 B7 116.4(3) . . ?
B4 O10 H10 109.5 . . ?
B4 O11 B7 121.5(3) . . ?
B6 O12 H12 109.5 . . ?
B5 O13 V2 124.9(2) . . ?
B5 O13 V3 128.8(2) . 2_556 ?
V2 O13 V3 103.31(13) . 2_556 ?
B8 O15 V2 125.2(2) . . ?
B8 O15 V1 129.7(2) . 2_556 ?
V2 O15 V1 102.65(13) . 2_556 ?
B5 O16 B8 116.2(3) . . ?
B10 O17 B8 120.9(3) . . ?
B6 O18 B9 122.2(3) . . ?
B6 O18 B8 122.9(3) . . ?
B9 O18 B8 114.9(3) . . ?
B7 O19 B9 117.4(3) . . ?
B7 O20 V2 128.6(2) . 2_556 ?
B7 O20 V3 123.5(2) . . ?
V2 O20 V3 101.32(13) 2_556 . ?
B9 O22 V3 126.6(2) . . ?
B9 O22 V1 127.9(2) . 2_556 ?
V3 O22 V1 103.39(13) . 2_556 ?
B10 O23 B9 122.5(3) . . ?
B10 O24 H24 109.5 . . ?
O1 B1 O5 119.3(4) . . ?
O1 B1 O2 118.3(4) . . ?
O5 B1 O2 122.5(4) . . ?
O3 B2 O4 112.9(3) . . ?
O3 B2 O2 110.1(3) . . ?
O4 B2 O2 109.0(3) . . ?
O3 B2 O6 108.4(3) . . ?
O4 B2 O6 107.8(3) . . ?
O2 B2 O6 108.5(3) . . ?
O3 B3 O8 110.6(3) . . ?
O3 B3 O7 111.8(3) . . ?
O8 B3 O7 110.1(3) . . ?
O3 B3 O9 109.2(3) . . ?
O8 B3 O9 108.1(3) . . ?
O7 B3 O9 106.9(3) . . ?
O11 B4 O8 124.4(4) . . ?
O11 B4 O10 118.5(4) . . ?
O8 B4 O10 117.1(4) . . ?
O16 B5 O5 110.3(3) . . ?
O16 B5 O13 112.5(3) . . ?
O5 B5 O13 110.4(3) . . ?
O16 B5 O6 108.7(3) . . ?
O5 B5 O6 106.9(3) . . ?
O13 B5 O6 107.9(3) . . ?
O12 B6 O18 112.5(3) . . ?
O12 B6 O6 113.1(3) . . ?
O18 B6 O6 107.0(3) . . ?
O12 B6 O9 110.2(3) . . ?
O18 B6 O9 107.2(3) . . ?
O6 B6 O9 106.4(3) . . ?
O19 B7 O11 109.8(3) . . ?
O19 B7 O20 113.1(3) . . ?
O11 B7 O20 110.0(3) . . ?
O19 B7 O9 108.5(3) . . ?
O11 B7 O9 108.4(3) . . ?
O20 B7 O9 106.9(3) . . ?
O16 B8 O17 109.4(3) . . ?
O16 B8 O15 112.9(3) . . ?
O17 B8 O15 110.0(3) . . ?
O16 B8 O18 108.7(3) . . ?
O17 B8 O18 108.5(3) . . ?
O15 B8 O18 107.1(3) . . ?
O19 B9 O22 111.6(3) . . ?
O19 B9 O23 111.9(3) . . ?
O22 B9 O23 110.0(3) . . ?
O19 B9 O18 107.8(3) . . ?
O22 B9 O18 108.5(3) . . ?
O23 B9 O18 106.9(3) . . ?
O17 B10 O24 117.3(4) . . ?
O17 B10 O23 123.0(4) . . ?
O24 B10 O23 119.8(4) . . ?
C1B N1A C1A 48.5(13) . . ?
C1B N1A H1AA 102.8 . . ?
C1A N1A H1AA 109.5 . . ?
C1B N1A H1AB 146.3 . . ?
C1A N1A H1AB 109.5 . . ?
H1AA N1A H1AB 109.5 . . ?
C1B N1A H1AC 67.0 . . ?
C1A N1A H1AC 109.5 . . ?
H1AA N1A H1AC 109.5 . . ?
H1AB N1A H1AC 109.5 . . ?
N2B N2A C2A 73.6(17) . . ?
C2B C1A C1B 104(3) . . ?
C2B C1A C2A 45(3) . . ?
C1B C1A C2A 60.7(16) . . ?
C2B C1A N1A 153(3) . . ?
C1B C1A N1A 62.5(15) . . ?
C2A C1A N1A 111.7(17) . . ?
C2B C1A N2B 50(2) . . ?
C1B C1A N2B 107.7(14) . . ?
C2A C1A N2B 59.2(13) . . ?
N1A C1A N2B 109.2(18) . . ?
C2B C1A N1B 149(3) . . ?
C1B C1A N1B 53.9(11) . . ?
C2A C1A N1B 105.4(19) . . ?
N1A C1A N1B 8.7(15) . . ?
N2B C1A N1B 111.7(15) . . ?
C2B C1A H1AD 74.4 . . ?
C1B C1A H1AD 158.1 . . ?
C2A C1A H1AD 109.3 . . ?
N1A C1A H1AD 109.3 . . ?
N2B C1A H1AD 53.9 . . ?
N1B C1A H1AD 117.7 . . ?
C2B C1A H1AE 94.1 . . ?
C1B C1A H1AE 93.9 . . ?
C2A C1A H1AE 109.3 . . ?
N1A C1A H1AE 109.3 . . ?
N2B C1A H1AE 141.2 . . ?
N1B C1A H1AE 107.1 . . ?
H1AD C1A H1AE 107.9 . . ?
C2B C2A C1B 76.2(13) . . ?
C2B C2A C1A 26.9(12) . . ?
C1B C2A C1A 50.6(13) . . ?
C2B C2A N2A 106(3) . . ?
C1B C2A N2A 122(2) . . ?
C1A C2A N2A 111.0(17) . . ?
C2B C2A N2B 60.4(17) . . ?
C1B C2A N2B 109.1(14) . . ?
C1A C2A N2B 70.5(15) . . ?
N2A C2A N2B 46.0(16) . . ?
C2B C2A H2AA 132.9 . . ?
C1B C2A H2AA 59.1 . . ?
C1A C2A H2AA 109.4 . . ?
N2A C2A H2AA 109.4 . . ?
N2B C2A H2AA 145.4 . . ?
C2B C2A H2AB 87.2 . . ?
C1B C2A H2AB 128.1 . . ?
C1A C2A H2AB 109.4 . . ?
N2A C2A H2AB 109.4 . . ?
N2B C2A H2AB 104.0 . . ?
H2AA C2A H2AB 108.0 . . ?
C1B N1B C1A 40.5(9) . . ?
C1B N1B H1BA 109.5 . . ?
C1A N1B H1BA 102.6 . . ?
C1B N1B H1BB 109.5 . . ?
C1A N1B H1BB 75.0 . . ?
H1BA N1B H1BB 109.5 . . ?
C1B N1B H1BC 109.5 . . ?
C1A N1B H1BC 143.2 . . ?
H1BA N1B H1BC 109.5 . . ?
H1BB N1B H1BC 109.5 . . ?
N2A N2B C2B 101.3(18) . . ?
N2A N2B C2A 60.3(14) . . ?
C2B N2B C2A 40.9(11) . . ?
N2A N2B C1A 105.3(19) . . ?
C2B N2B C1A 21.6(8) . . ?
C2A N2B C1A 50.2(9) . . ?
C1A C1B C2A 68.7(14) . . ?
C1A C1B N1A 69.0(12) . . ?
C2A C1B N1A 122.7(17) . . ?
C1A C1B N1B 85.6(13) . . ?
C2A C1B N1B 134.5(16) . . ?
N1A C1B N1B 16.6(14) . . ?
C1A C1B C2B 26.1(9) . . ?
C2A C1B C2B 43.8(14) . . ?
N1A C1B C2B 92.9(11) . . ?
N1B C1B C2B 109.4(10) . . ?
C1A C1B H1BD 130.2 . . ?
C2A C1B H1BD 67.3 . . ?
N1A C1B H1BD 119.1 . . ?
N1B C1B H1BD 109.8 . . ?
C2B C1B H1BD 109.8 . . ?
C1A C1B H1BE 110.1 . . ?
C2A C1B H1BE 114.0 . . ?
N1A C1B H1BE 115.8 . . ?
N1B C1B H1BE 109.8 . . ?
C2B C1B H1BE 109.8 . . ?
H1BD C1B H1BE 108.2 . . ?
C1A C2B C2A 108(3) . . ?
C1A C2B N2B 108(3) . . ?
C2A C2B N2B 78.6(18) . . ?
C1A C2B C1B 50(3) . . ?
C2A C2B C1B 60.1(17) . . ?
N2B C2B C1B 110.4(12) . . ?
C1A C2B H2BA 63.4 . . ?
C2A C2B H2BA 169.1 . . ?
N2B C2B H2BA 109.6 . . ?
C1B C2B H2BA 109.6 . . ?
C1A C2B H2BB 141.7 . . ?
C2A C2B H2BB 74.6 . . ?
N2B C2B H2BB 109.6 . . ?
C1B C2B H2BB 109.6 . . ?
H2BA C2B H2BB 108.1 . . ?
C3B N3A C3A 45.6(14) . . ?
C3B N3A H3AA 111.1 . . ?
C3A N3A H3AA 109.5 . . ?
C3B N3A H3AB 66.3 . . ?
C3A N3A H3AB 109.5 . . ?
H3AA N3A H3AB 109.5 . . ?
C3B N3A H3AC 137.9 . . ?
C3A N3A H3AC 109.5 . . ?
H3AA N3A H3AC 109.5 . . ?
H3AB N3A H3AC 109.5 . . ?
C4A N4A C4B 7(2) . . ?
C3B C3A C4B 95(3) . . ?
C3B C3A N3A 57.4(17) . . ?
C4B C3A N3A 124(3) . . ?
C3B C3A C4A 114(3) . . ?
C4B C3A C4A 25.7(19) . . ?
N3A C3A C4A 118(2) . . ?
C3B C3A N3B 55.3(16) . . ?
C4B C3A N3B 123(3) . . ?
N3A C3A N3B 2.0(9) . . ?
C4A C3A N3B 119(2) . . ?
C3B C3A H3AD 137.8 . . ?
C4B C3A H3AD 122.1 . . ?
N3A C3A H3AD 107.7 . . ?
C4A C3A H3AD 107.7 . . ?
N3B C3A H3AD 109.1 . . ?
C3B C3A H3AE 54.1 . . ?
C4B C3A H3AE 82.7 . . ?
N3A C3A H3AE 107.7 . . ?
C4A C3A H3AE 107.7 . . ?
N3B C3A H3AE 105.8 . . ?
H3AD C3A H3AE 107.1 . . ?
C4B C4A N4A 162(5) . . ?
C4B C4A C3A 37(3) . . ?
N4A C4A C3A 126(3) . . ?
C4B C4A N4B 48(3) . . ?
N4A C4A N4B 143(3) . . ?
C3A C4A N4B 84.1(18) . . ?
C4B C4A H4AA 87.9 . . ?
N4A C4A H4AA 105.9 . . ?
C3A C4A H4AA 105.9 . . ?
N4B C4A H4AA 81.9 . . ?
C4B C4A H4AB 80.1 . . ?
N4A C4A H4AB 105.9 . . ?
C3A C4A H4AB 105.9 . . ?
N4B C4A H4AB 39.1 . . ?
H4AA C4A H4AB 106.2 . . ?
C3B N3B C3A 36.0(12) . . ?
C3B N3B H3BA 109.5 . . ?
C3A N3B H3BA 119.4 . . ?
C3B N3B H3BB 109.5 . . ?
C3A N3B H3BB 126.8 . . ?
H3BA N3B H3BB 109.5 . . ?
C3B N3B H3BC 109.5 . . ?
C3A N3B H3BC 73.7 . . ?
H3BA N3B H3BC 109.5 . . ?
H3BB N3B H3BC 109.5 . . ?
C4B N4B C4A 23.9(10) . . ?
C3A C3B N3A 77(2) . . ?
C3A C3B N3B 89(2) . . ?
N3A C3B N3B 11.6(10) . . ?
C3A C3B C4B 44.1(18) . . ?
N3A C3B C4B 104.5(14) . . ?
N3B C3B C4B 113.9(13) . . ?
C3A C3B H3BD 85.0 . . ?
N3A C3B H3BD 107.3 . . ?
N3B C3B H3BD 108.8 . . ?
C4B C3B H3BD 108.8 . . ?
C3A C3B H3BE 152.8 . . ?
N3A C3B H3BE 119.5 . . ?
N3B C3B H3BE 108.8 . . ?
C4B C3B H3BE 108.8 . . ?
H3BD C3B H3BE 107.7 . . ?
C4A C4B C3A 117(4) . . ?
C4A C4B N4B 108(3) . . ?
C3A C4B N4B 131(2) . . ?
C4A C4B C3B 142(4) . . ?
C3A C4B C3B 41.2(17) . . ?
N4B C4B C3B 107.3(14) . . ?
C4A C4B N4A 11(3) . . ?
C3A C4B N4A 107(2) . . ?
N4B C4B N4A 115.5(14) . . ?
C3B C4B N4A 136.8(15) . . ?
C4A C4B H4BA 69.6 . . ?
C3A C4B H4BA 70.1 . . ?
N4B C4B H4BA 110.3 . . ?
C3B C4B H4BA 110.3 . . ?
N4A C4B H4BA 60.7 . . ?
C4A C4B H4BB 43.0 . . ?
C3A C4B H4BB 115.8 . . ?
N4B C4B H4BB 110.3 . . ?
C3B C4B H4BB 110.3 . . ?
N4A C4B H4BB 49.3 . . ?
H4BA C4B H4BB 108.5 . . ?
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
V1 O25 1.612(3) . ?
V1 O22 1.947(3) 2_556 ?
V1 O4 1.949(3) . ?
V1 O15 1.959(3) 2_556 ?
V1 O7 1.977(3) . ?
V1 V2 3.0378(9) 2_556 ?
V1 V3 3.0560(9) 2_556 ?
V2 O14 1.615(3) . ?
V2 O15 1.932(3) . ?
V2 O13 1.949(3) . ?
V2 O7 1.967(3) 2_556 ?
V2 O20 1.976(3) 2_556 ?
V2 V3 3.0592(9) 2_556 ?
V3 O21 1.615(3) . ?
V3 O22 1.947(3) . ?
V3 O13 1.951(3) 2_556 ?
V3 O4 1.969(3) 2_556 ?
V3 O20 1.979(3) . ?
O1 B1 1.366(5) . ?
O1 H1 0.8400 . ?
O2 B1 1.370(5) . ?
O2 B2 1.470(5) . ?
O3 B3 1.429(5) . ?
O3 B2 1.432(5) . ?
O4 B2 1.467(5) . ?
O5 B1 1.367(5) . ?
O5 B5 1.462(5) . ?
O6 B6 1.489(5) . ?
O6 B2 1.522(5) . ?
O6 B5 1.532(5) . ?
O7 B3 1.474(5) . ?
O8 B4 1.361(6) . ?
O8 B3 1.470(5) . ?
O9 B6 1.490(5) . ?
O9 B3 1.529(5) . ?
O9 B7 1.534(5) . ?
O10 B4 1.381(6) . ?
O10 H10 0.8400 . ?
O11 B4 1.359(6) . ?
O11 B7 1.461(5) . ?
O12 B6 1.439(6) . ?
O12 H12 0.8400 . ?
O13 B5 1.466(6) . ?
O15 B8 1.466(5) . ?
O16 B5 1.425(5) . ?
O16 B8 1.427(5) . ?
O17 B10 1.356(6) . ?
O17 B8 1.461(5) . ?
O18 B6 1.479(5) . ?
O18 B9 1.526(5) . ?
O18 B8 1.526(5) . ?
O19 B7 1.428(5) . ?
O19 B9 1.435(5) . ?
O20 B7 1.472(6) . ?
O22 B9 1.459(5) . ?
O23 B10 1.376(6) . ?
O23 B9 1.474(5) . ?
O24 B10 1.374(6) . ?
O24 H24 0.8400 . ?
N1A C1B 1.46(2) . ?
N1A C1A 1.537(18) . ?
N1A H1AA 0.9100 . ?
N1A H1AB 0.9100 . ?
N1A H1AC 0.9100 . ?
N2A N2B 1.25(4) . ?
N2A C2A 1.505(19) . ?
C1A C2B 0.71(2) . ?
C1A C1B 1.23(3) . ?
C1A C2A 1.487(18) . ?
C1A N2B 1.82(3) . ?
C1A N1B 1.89(3) . ?
C1A H1AD 0.9900 . ?
C1A H1AE 0.9900 . ?
C2A C2B 1.11(3) . ?
C2A C1B 1.39(3) . ?
C2A N2B 1.66(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
N1B C1B 1.533(15) . ?
N1B H1BA 0.9100 . ?
N1B H1BB 0.9100 . ?
N1B H1BC 0.9100 . ?
N2B C2B 1.474(15) . ?
C1B C2B 1.559(15) . ?
C1B H1BD 0.9900 . ?
C1B H1BE 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
N3A C3B 1.213(19) . ?
N3A C3A 1.40(3) . ?
N3A H3AA 0.9100 . ?
N3A H3AB 0.9100 . ?
N3A H3AC 0.9100 . ?
N4A C4A 1.16(4) . ?
N4A C4B 1.91(3) . ?
C3A C3B 1.03(3) . ?
C3A C4B 1.09(3) . ?
C3A C4A 1.593(19) . ?
C3A N3B 1.75(3) . ?
C3A H3AD 0.9900 . ?
C3A H3AE 0.9900 . ?
C4A C4B 0.77(3) . ?
C4A N4B 1.82(4) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
N3B C3B 1.439(16) . ?
N3B H3BA 0.9100 . ?
N3B H3BB 0.9100 . ?
N3B H3BC 0.9100 . ?
N4B C4B 1.428(16) . ?
C3B C4B 1.556(16) . ?
C3B H3BD 0.9900 . ?
C3B H3BE 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B5 O5 B1 O1 176.9(4) . . . . ?
B5 O5 B1 O2 -3.3(6) . . . . ?
B2 O2 B1 O1 -177.7(4) . . . . ?
B2 O2 B1 O5 2.5(6) . . . . ?
B3 O3 B2 O4 -64.4(4) . . . . ?
B3 O3 B2 O2 173.5(3) . . . . ?
B3 O3 B2 O6 54.9(4) . . . . ?
V1 O4 B2 O3 10.9(4) . . . . ?
V3 O4 B2 O3 166.5(2) 2_556 . . . ?
V1 O4 B2 O2 133.6(3) . . . . ?
V3 O4 B2 O2 -70.8(4) 2_556 . . . ?
V1 O4 B2 O6 -108.8(3) . . . . ?
V3 O4 B2 O6 46.8(4) 2_556 . . . ?
B1 O2 B2 O3 -144.2(4) . . . . ?
B1 O2 B2 O4 91.4(4) . . . . ?
B1 O2 B2 O6 -25.7(5) . . . . ?
B6 O6 B2 O3 -6.6(5) . . . . ?
B5 O6 B2 O3 171.0(3) . . . . ?
B6 O6 B2 O4 115.9(4) . . . . ?
B5 O6 B2 O4 -66.5(4) . . . . ?
B6 O6 B2 O2 -126.1(4) . . . . ?
B5 O6 B2 O2 51.4(4) . . . . ?
B2 O3 B3 O8 -170.7(3) . . . . ?
B2 O3 B3 O7 66.2(4) . . . . ?
B2 O3 B3 O9 -51.9(5) . . . . ?
B4 O8 B3 O3 139.4(4) . . . . ?
B4 O8 B3 O7 -96.6(4) . . . . ?
B4 O8 B3 O9 19.9(5) . . . . ?
V2 O7 B3 O3 -161.7(2) 2_556 . . . ?
V1 O7 B3 O3 -15.4(4) . . . . ?
V2 O7 B3 O8 75.0(4) 2_556 . . . ?
V1 O7 B3 O8 -138.7(3) . . . . ?
V2 O7 B3 O9 -42.3(4) 2_556 . . . ?
V1 O7 B3 O9 104.1(3) . . . . ?
B6 O9 B3 O3 0.0(5) . . . . ?
B7 O9 B3 O3 -168.1(3) . . . . ?
B6 O9 B3 O8 120.4(4) . . . . ?
B7 O9 B3 O8 -47.7(4) . . . . ?
B6 O9 B3 O7 -121.1(4) . . . . ?
B7 O9 B3 O7 70.8(4) . . . . ?
B7 O11 B4 O8 -4.8(7) . . . . ?
B7 O11 B4 O10 173.2(4) . . . . ?
B3 O8 B4 O11 5.8(7) . . . . ?
B3 O8 B4 O10 -172.2(4) . . . . ?
B8 O16 B5 O5 -172.3(3) . . . . ?
B8 O16 B5 O13 64.0(4) . . . . ?
B8 O16 B5 O6 -55.4(4) . . . . ?
B1 O5 B5 O16 144.6(4) . . . . ?
B1 O5 B5 O13 -90.4(4) . . . . ?
B1 O5 B5 O6 26.7(5) . . . . ?
V2 O13 B5 O16 -10.9(4) . . . . ?
V3 O13 B5 O16 -168.0(2) 2_556 . . . ?
V2 O13 B5 O5 -134.6(3) . . . . ?
V3 O13 B5 O5 68.3(4) 2_556 . . . ?
V2 O13 B5 O6 108.9(3) . . . . ?
V3 O13 B5 O6 -48.2(4) 2_556 . . . ?
B6 O6 B5 O16 7.2(5) . . . . ?
B2 O6 B5 O16 -170.4(3) . . . . ?
B6 O6 B5 O5 126.2(4) . . . . ?
B2 O6 B5 O5 -51.3(4) . . . . ?
B6 O6 B5 O13 -115.1(4) . . . . ?
B2 O6 B5 O13 67.3(4) . . . . ?
B9 O18 B6 O12 -86.8(4) . . . . ?
B8 O18 B6 O12 92.7(4) . . . . ?
B9 O18 B6 O6 148.3(3) . . . . ?
B8 O18 B6 O6 -32.1(5) . . . . ?
B9 O18 B6 O9 34.4(5) . . . . ?
B8 O18 B6 O9 -146.0(3) . . . . ?
B2 O6 B6 O12 85.2(4) . . . . ?
B5 O6 B6 O12 -92.2(4) . . . . ?
B2 O6 B6 O18 -150.3(3) . . . . ?
B5 O6 B6 O18 32.3(5) . . . . ?
B2 O6 B6 O9 -35.9(5) . . . . ?
B5 O6 B6 O9 146.7(3) . . . . ?
B3 O9 B6 O12 -83.7(4) . . . . ?
B7 O9 B6 O12 83.9(4) . . . . ?
B3 O9 B6 O18 153.6(3) . . . . ?
B7 O9 B6 O18 -38.9(5) . . . . ?
B3 O9 B6 O6 39.3(5) . . . . ?
B7 O9 B6 O6 -153.1(3) . . . . ?
B9 O19 B7 O11 170.9(3) . . . . ?
B9 O19 B7 O20 -65.9(4) . . . . ?
B9 O19 B7 O9 52.6(5) . . . . ?
B4 O11 B7 O19 -139.9(4) . . . . ?
B4 O11 B7 O20 95.0(4) . . . . ?
B4 O11 B7 O9 -21.5(5) . . . . ?
V2 O20 B7 O19 159.8(2) 2_556 . . . ?
V3 O20 B7 O19 13.8(4) . . . . ?
V2 O20 B7 O11 -77.0(4) 2_556 . . . ?
V3 O20 B7 O11 137.0(3) . . . . ?
V2 O20 B7 O9 40.4(4) 2_556 . . . ?
V3 O20 B7 O9 -105.6(3) . . . . ?
B6 O9 B7 O19 -0.2(5) . . . . ?
B3 O9 B7 O19 167.9(3) . . . . ?
B6 O9 B7 O11 -119.4(4) . . . . ?
B3 O9 B7 O11 48.7(4) . . . . ?
B6 O9 B7 O20 122.1(4) . . . . ?
B3 O9 B7 O20 -69.8(4) . . . . ?
B5 O16 B8 O17 174.1(3) . . . . ?
B5 O16 B8 O15 -62.9(4) . . . . ?
B5 O16 B8 O18 55.8(4) . . . . ?
B10 O17 B8 O16 -149.0(4) . . . . ?
B10 O17 B8 O15 86.3(4) . . . . ?
B10 O17 B8 O18 -30.5(5) . . . . ?
V2 O15 B8 O16 8.4(4) . . . . ?
V1 O15 B8 O16 167.3(2) 2_556 . . . ?
V2 O15 B8 O17 131.0(3) . . . . ?
V1 O15 B8 O17 -70.1(4) 2_556 . . . ?
V2 O15 B8 O18 -111.2(3) . . . . ?
V1 O15 B8 O18 47.7(4) 2_556 . . . ?
B6 O18 B8 O16 -7.6(5) . . . . ?
B9 O18 B8 O16 172.1(3) . . . . ?
B6 O18 B8 O17 -126.5(4) . . . . ?
B9 O18 B8 O17 53.1(4) . . . . ?
B6 O18 B8 O15 114.8(4) . . . . ?
B9 O18 B8 O15 -65.6(4) . . . . ?
B7 O19 B9 O22 62.4(4) . . . . ?
B7 O19 B9 O23 -173.9(3) . . . . ?
B7 O19 B9 O18 -56.6(4) . . . . ?
V3 O22 B9 O19 -7.8(4) . . . . ?
V1 O22 B9 O19 -168.7(2) 2_556 . . . ?
V3 O22 B9 O23 -132.5(3) . . . . ?
V1 O22 B9 O23 66.5(4) 2_556 . . . ?
V3 O22 B9 O18 110.8(3) . . . . ?
V1 O22 B9 O18 -50.1(4) 2_556 . . . ?
B10 O23 B9 O19 145.0(4) . . . . ?
B10 O23 B9 O22 -90.4(4) . . . . ?
B10 O23 B9 O18 27.2(5) . . . . ?
B6 O18 B9 O19 8.4(5) . . . . ?
B8 O18 B9 O19 -171.2(3) . . . . ?
B6 O18 B9 O22 -112.6(4) . . . . ?
B8 O18 B9 O22 67.8(4) . . . . ?
B6 O18 B9 O23 128.9(4) . . . . ?
B8 O18 B9 O23 -50.8(4) . . . . ?
B8 O17 B10 O24 -173.0(4) . . . . ?
B8 O17 B10 O23 8.7(7) . . . . ?
B9 O23 B10 O17 -7.1(7) . . . . ?
B9 O23 B10 O24 174.6(4) . . . . ?
C1B N1A C1A C2B 65(9) . . . . ?
C1B N1A C1A C2A 37(2) . . . . ?
C1B N1A C1A N2B 100.4(16) . . . . ?
C1B N1A C1A N1B -7(13) . . . . ?
C1B C1A C2A C2B -160(4) . . . . ?
N1A C1A C2A C2B 163(5) . . . . ?
N2B C1A C2A C2B 63(3) . . . . ?
N1B C1A C2A C2B 169(4) . . . . ?
C2B C1A C2A C1B 160(4) . . . . ?
N1A C1A C2A C1B -38(2) . . . . ?
N2B C1A C2A C1B -137.7(17) . . . . ?
N1B C1A C2A C1B -31.3(14) . . . . ?
C2B C1A C2A N2A -85(4) . . . . ?
C1B C1A C2A N2A 115(3) . . . . ?
N1A C1A C2A N2A 78(3) . . . . ?
N2B C1A C2A N2A -22(2) . . . . ?
N1B C1A C2A N2A 84(3) . . . . ?
C2B C1A C2A N2B -63(3) . . . . ?
C1B C1A C2A N2B 137.7(17) . . . . ?
N1A C1A C2A N2B 100(2) . . . . ?
N1B C1A C2A N2B 106.4(17) . . . . ?
N2B N2A C2A C2B 2(2) . . . . ?
N2B N2A C2A C1B 86(3) . . . . ?
N2B N2A C2A C1A 30(3) . . . . ?
C2B C1A N1B C1B 50(7) . . . . ?
C2A C1A N1B C1B 34.1(16) . . . . ?
N1A C1A N1B C1B 172(14) . . . . ?
N2B C1A N1B C1B 96.6(16) . . . . ?
C2A N2A N2B C2B -1.4(17) . . . . ?
C2A N2A N2B C1A -23.2(18) . . . . ?
C2B C2A N2B N2A -178(3) . . . . ?
C1B C2A N2B N2A -117(3) . . . . ?
C1A C2A N2B N2A -150(2) . . . . ?
C1B C2A N2B C2B 60.9(14) . . . . ?
C1A C2A N2B C2B 27.5(12) . . . . ?
N2A C2A N2B C2B 178(3) . . . . ?
C2B C2A N2B C1A -27.5(12) . . . . ?
C1B C2A N2B C1A 33.4(14) . . . . ?
N2A C2A N2B C1A 150(2) . . . . ?
C2B C1A N2B N2A 82(3) . . . . ?
C1B C1A N2B N2A -12(2) . . . . ?
C2A C1A N2B N2A 26(2) . . . . ?
N1A C1A N2B N2A -78(2) . . . . ?
N1B C1A N2B N2A -69(2) . . . . ?
C1B C1A N2B C2B -93(3) . . . . ?
C2A C1A N2B C2B -55(3) . . . . ?
N1A C1A N2B C2B -160(4) . . . . ?
N1B C1A N2B C2B -151(4) . . . . ?
C2B C1A N2B C2A 55(3) . . . . ?
C1B C1A N2B C2A -38.1(17) . . . . ?
N1A C1A N2B C2A -104.4(19) . . . . ?
N1B C1A N2B C2A -95(2) . . . . ?
C2B C1A C1B C2A -15(3) . . . . ?
N1A C1A C1B C2A 140.4(19) . . . . ?
N2B C1A C1B C2A 37.4(14) . . . . ?
N1B C1A C1B C2A 141.7(17) . . . . ?
C2B C1A C1B N1A -155(3) . . . . ?
C2A C1A C1B N1A -140.4(19) . . . . ?
N2B C1A C1B N1A -102.9(19) . . . . ?
N1B C1A C1B N1A 1(2) . . . . ?
C2B C1A C1B N1B -156(3) . . . . ?
C2A C1A C1B N1B -141.7(17) . . . . ?
N1A C1A C1B N1B -1(2) . . . . ?
N2B C1A C1B N1B -104.3(16) . . . . ?
C2A C1A C1B C2B 15(3) . . . . ?
N1A C1A C1B C2B 155(3) . . . . ?
N2B C1A C1B C2B 52(2) . . . . ?
N1B C1A C1B C2B 156(3) . . . . ?
C2B C2A C1B C1A 9.3(18) . . . . ?
N2A C2A C1B C1A -92(3) . . . . ?
N2B C2A C1B C1A -42.2(18) . . . . ?
C2B C2A C1B N1A 54(2) . . . . ?
C1A C2A C1B N1A 45(2) . . . . ?
N2A C2A C1B N1A -47(4) . . . . ?
N2B C2A C1B N1A 3(3) . . . . ?
C2B C2A C1B N1B 69(3) . . . . ?
C1A C2A C1B N1B 60(3) . . . . ?
N2A C2A C1B N1B -32(4) . . . . ?
N2B C2A C1B N1B 18(3) . . . . ?
C1A C2A C1B C2B -9.3(17) . . . . ?
N2A C2A C1B C2B -101(3) . . . . ?
N2B C2A C1B C2B -51.5(16) . . . . ?
C1A N1A C1B C2A -45(2) . . . . ?
C1A N1A C1B N1B 175(9) . . . . ?
C1A N1A C1B C2B -10.7(14) . . . . ?
C1A N1B C1B C2A -54(2) . . . . ?
C1A N1B C1B N1A -4(8) . . . . ?
C1A N1B C1B C2B -10.8(13) . . . . ?
C1B C1A C2B C2A 18(3) . . . . ?
N1A C1A C2B C2A -37(10) . . . . ?
N2B C1A C2B C2A -84(3) . . . . ?
N1B C1A C2B C2A -21(8) . . . . ?
C1B C1A C2B N2B 102(2) . . . . ?
C2A C1A C2B N2B 84(3) . . . . ?
N1A C1A C2B N2B 46(9) . . . . ?
N1B C1A C2B N2B 62(7) . . . . ?
C2A C1A C2B C1B -18(3) . . . . ?
N1A C1A C2B C1B -56(7) . . . . ?
N2B C1A C2B C1B -102(2) . . . . ?
N1B C1A C2B C1B -39(5) . . . . ?
C1B C2A C2B C1A -16(3) . . . . ?
N2A C2A C2B C1A 104(4) . . . . ?
N2B C2A C2B C1A 106(3) . . . . ?
C1B C2A C2B N2B -121.7(12) . . . . ?
C1A C2A C2B N2B -106(3) . . . . ?
N2A C2A C2B N2B -2(2) . . . . ?
C1A C2A C2B C1B 16(3) . . . . ?
N2A C2A C2B C1B 120(2) . . . . ?
N2B C2A C2B C1B 121.7(11) . . . . ?
N2A N2B C2B C1A -103(3) . . . . ?
C2A N2B C2B C1A -105(4) . . . . ?
N2A N2B C2B C2A 2(2) . . . . ?
C1A N2B C2B C2A 105(4) . . . . ?
N2A N2B C2B C1B -50(2) . . . . ?
C2A N2B C2B C1B -51.8(17) . . . . ?
C1A N2B C2B C1B 53(3) . . . . ?
C2A C1B C2B C1A 160(4) . . . . ?
N1A C1B C2B C1A 23(3) . . . . ?
N1B C1B C2B C1A 25(3) . . . . ?
C1A C1B C2B C2A -160(4) . . . . ?
N1A C1B C2B C2A -137(2) . . . . ?
N1B C1B C2B C2A -135(2) . . . . ?
C1A C1B C2B N2B -97(3) . . . . ?
C2A C1B C2B N2B 62.8(18) . . . . ?
N1A C1B C2B N2B -74.0(17) . . . . ?
N1B C1B C2B N2B -72.2(17) . . . . ?
C3B N3A C3A C4B -72(3) . . . . ?
C3B N3A C3A C4A -102(3) . . . . ?
C3B N3A C3A N3B 1(29) . . . . ?
C4B N4A C4A C3A -16(15) . . . . ?
C4B N4A C4A N4B 122(21) . . . . ?
C3B C3A C4A C4B 44(5) . . . . ?
N3A C3A C4A C4B 109(5) . . . . ?
N3B C3A C4A C4B 107(5) . . . . ?
C3B C3A C4A N4A -144(4) . . . . ?
C4B C3A C4A N4A 172(8) . . . . ?
N3A C3A C4A N4A -79(5) . . . . ?
N3B C3A C4A N4A -81(5) . . . . ?
C3B C3A C4A N4B 60(3) . . . . ?
C4B C3A C4A N4B 16(4) . . . . ?
N3A C3A C4A N4B 124(2) . . . . ?
N3B C3A C4A N4B 122(2) . . . . ?
C4B C3A N3B C3B -71(3) . . . . ?
N3A C3A N3B C3B -179(100) . . . . ?
C4A C3A N3B C3B -100(3) . . . . ?
N4A C4A N4B C4B -160(9) . . . . ?
C3A C4A N4B C4B -13(3) . . . . ?
C4B C3A C3B N3A 127(2) . . . . ?
C4A C3A C3B N3A 110(3) . . . . ?
N3B C3A C3B N3A 0.0(12) . . . . ?
C4B C3A C3B N3B 127(2) . . . . ?
N3A C3A C3B N3B 0.0(12) . . . . ?
C4A C3A C3B N3B 110(3) . . . . ?
N3A C3A C3B C4B -127(2) . . . . ?
C4A C3A C3B C4B -18(2) . . . . ?
N3B C3A C3B C4B -127(2) . . . . ?
C3A N3A C3B N3B -180(6) . . . . ?
C3A N3A C3B C4B 34.8(18) . . . . ?
C3A N3B C3B N3A 0(6) . . . . ?
C3A N3B C3B C4B 37.2(19) . . . . ?
N4A C4A C4B C3A -22(20) . . . . ?
N4B C4A C4B C3A -159(5) . . . . ?
N4A C4A C4B N4B 137(17) . . . . ?
C3A C4A C4B N4B 159(5) . . . . ?
N4A C4A C4B C3B -65(22) . . . . ?
C3A C4A C4B C3B -44(4) . . . . ?
N4B C4A C4B C3B 157(8) . . . . ?
C3A C4A C4B N4A 22(20) . . . . ?
N4B C4A C4B N4A -137(17) . . . . ?
C3B C3A C4B C4A -140(5) . . . . ?
N3A C3A C4B C4A -87(5) . . . . ?
N3B C3A C4B C4A -89(5) . . . . ?
C3B C3A C4B N4B 67(4) . . . . ?
N3A C3A C4B N4B 120(3) . . . . ?
C4A C3A C4B N4B -153(7) . . . . ?
N3B C3A C4B N4B 118(3) . . . . ?
N3A C3A C4B C3B 54(2) . . . . ?
C4A C3A C4B C3B 140(5) . . . . ?
N3B C3A C4B C3B 51(2) . . . . ?
C3B C3A C4B N4A -144(2) . . . . ?
N3A C3A C4B N4A -91(3) . . . . ?
C4A C3A C4B N4A -4(4) . . . . ?
N3B C3A C4B N4A -93(3) . . . . ?
C4A N4B C4B C3A 155(7) . . . . ?
C4A N4B C4B C3B -166(5) . . . . ?
C4A N4B C4B N4A 8(4) . . . . ?
C3A C3B C4B C4A 69(7) . . . . ?
N3A C3B C4B C4A 16(8) . . . . ?
N3B C3B C4B C4A 9(8) . . . . ?
N3A C3B C4B C3A -53(3) . . . . ?
N3B C3B C4B C3A -60(3) . . . . ?
C3A C3B C4B N4B -133(3) . . . . ?
N3A C3B C4B N4B 173.4(16) . . . . ?
N3B C3B C4B N4B 166.2(17) . . . . ?
C3A C3B C4B N4A 55(3) . . . . ?
N3A C3B C4B N4A 2(3) . . . . ?
N3B C3B C4B N4A -5(4) . . . . ?
