#------------------------------------------------------------------------------
#$Date: 2024-09-06 15:44:55 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/25/1572526.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_1572526
loop_
_publ_author_name
'Al-Dulayymi, Ahmad R.'
'Beckett, Michael A.'
'Braganca, Radek'
'Coles, Simon J.'
'Horton, Peter N.'
'Rixon, Thomas A.'
_publ_section_title
;
 Tetrahydroxidohexaoxidopentaborate(1-) Salts of C6-Linked Substituted
 Diimidazolium and Dipyrrolidinium Cations: Synthesis, Characterization
 and XRD Studies
;
_journal_issue                   8
_journal_name_full               Inorganics
_journal_page_first              220
_journal_paper_doi               10.3390/inorganics12080220
_journal_volume                  12
_journal_year                    2024
_chemical_formula_moiety         'C16 H20 N4, 2(B5 H4 O10)'
_chemical_formula_sum            'C16 H28 B10 N4 O20'
_chemical_formula_weight         704.52
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                104.254(2)
_cell_angle_beta                 94.968(2)
_cell_angle_gamma                103.538(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0501(2)
_cell_length_b                   9.1652(2)
_cell_length_c                   9.5476(2)
_cell_measurement_reflns_used    36394
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.2830
_cell_measurement_theta_min      2.2020
_cell_volume                     737.43(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -105.00  18.00   0.50    1.00    --  -15.60 -57.00 150.00  246
  2  ω   -105.00  21.00   0.50    1.00    --  -15.60 -70.00 -30.00  252
  3  ω    -52.00  74.00   0.50    1.00    --  -15.60  70.00-180.00  252
  4  ω    -52.00  74.00   0.50    1.00    --  -15.60  70.00 -60.00  252
  5  ω   -105.00  21.00   0.50    1.00    --  -15.60 -70.00  90.00  252
  6  ω    -52.00  74.00   0.50    1.00    --  -15.60  70.00-120.00  252
  7  ω    -52.00  74.00   0.50    1.00    --  -15.60  70.00   0.00  252
  8  ω    -52.00  74.00   0.50    1.00    --  -15.60  70.00  60.00  252
  9  ω    -52.00  74.00   0.50    1.00    --  -15.60  70.00 120.00  252
 10  ω   -105.00  22.00   0.50    1.00    --  -15.60 -38.00 -30.00  254
 11  ω   -105.00  74.00   0.50    1.00    --  -15.60   0.00-180.00  358
 12  ω   -105.00  74.00   0.50    1.00    --  -15.60   0.00-150.00  358
 13  ω   -105.00  74.00   0.50    1.00    --  -15.60   0.00-120.00  358
 14  ω   -105.00  21.00   0.50    1.00    --  -15.60 -70.00 -90.00  252
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type
'Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0678224000
_diffrn_orient_matrix_UB_12      0.0165269000
_diffrn_orient_matrix_UB_13      -0.0273450000
_diffrn_orient_matrix_UB_21      -0.0359214000
_diffrn_orient_matrix_UB_22      -0.0205297000
_diffrn_orient_matrix_UB_23      0.0581265000
_diffrn_orient_matrix_UB_31      0.0276465000
_diffrn_orient_matrix_UB_32      0.0784911000
_diffrn_orient_matrix_UB_33      0.0434724000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            44644
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.227
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.18b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             362
_exptl_crystal_recrystallization_method
'The material was recrystallised from water'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0523P)²+0.1933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4220
_reflns_number_total             4490
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            MAB3.cif
_cod_data_source_block           MAB3
_cod_database_code               1572526
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C16 H20 N4 (B5O10H4)2'
_chemical_oxdiff_usercomment     MAB/TR/AR106B5
_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_max   0.992
_shelx_estimated_absorpt_t_min   0.983
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id MAB/TR/AR106B5
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.394
_oxdiff_exptl_absorpt_empirical_full_min 0.618
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
N1 N 0.11592(7) 0.24399(7) 0.35979(7) 0.01209(12) Uani 1 1 d . . . . .
N2 N -0.04109(8) 0.33919(8) 0.24946(7) 0.01408(13) Uani 1 1 d . . . . .
C1 C 0.09387(9) 0.30535(9) 0.24916(8) 0.01341(14) Uani 1 1 d . . . . .
H1 H 0.162913 0.322004 0.181669 0.016 Uiso 1 1 calc R . . . .
C2 C -0.00926(9) 0.23804(9) 0.43303(9) 0.01520(14) Uani 1 1 d . . . . .
H2 H -0.023629 0.199777 0.516109 0.018 Uiso 1 1 calc R . . . .
C3 C -0.10801(9) 0.29761(10) 0.36315(9) 0.01702(15) Uani 1 1 d . . . . .
H3 H -0.205004 0.308542 0.388003 0.020 Uiso 1 1 calc R . . . .
C4 C 0.26015(9) 0.20725(9) 0.40406(9) 0.01436(14) Uani 1 1 d . . . . .
H4A H 0.285873 0.134590 0.320278 0.017 Uiso 1 1 calc R . . . .
H4B H 0.247703 0.156250 0.484024 0.017 Uiso 1 1 calc R . . . .
C5 C 0.38770(8) 0.35674(9) 0.45515(8) 0.01241(14) Uani 1 1 d . . . . .
C6 C 0.39257(9) 0.46221(9) 0.58961(9) 0.01409(14) Uani 1 1 d . . . . .
H6 H 0.319458 0.436642 0.651304 0.017 Uiso 1 1 calc R . . . .
C7 C 0.49604(9) 0.39510(9) 0.36587(8) 0.01407(14) Uani 1 1 d . . . . .
H7 H 0.493948 0.323697 0.274306 0.017 Uiso 1 1 calc R . . . .
C8 C -0.10316(10) 0.41502(11) 0.14875(10) 0.02041(16) Uani 1 1 d . . . . .
H8A H -0.071061 0.528437 0.191354 0.031 Uiso 1 1 calc GR . . . .
H8B H -0.215710 0.379004 0.131758 0.031 Uiso 1 1 calc GR . . . .
H8C H -0.064278 0.388385 0.055688 0.031 Uiso 1 1 calc GR . . . .
O1 O 0.24068(6) 0.17090(6) 0.74330(6) 0.01181(11) Uani 1 1 d . . . . .
O2 O 0.14571(6) 0.05558(7) 0.92784(6) 0.01475(12) Uani 1 1 d . . . . .
O3 O 0.40456(6) 0.06875(6) 0.88701(6) 0.01191(11) Uani 1 1 d . . . . .
O4 O 0.48201(6) 0.33319(6) 0.87740(6) 0.01224(11) Uani 1 1 d . . . . .
O5 O 0.69489(6) 0.34244(6) 0.74587(6) 0.01265(11) Uani 1 1 d . . . . .
O6 O 0.47373(6) 0.12216(6) 0.66530(6) 0.01103(11) Uani 1 1 d . . . . .
O7 O -0.01549(7) 0.14813(7) 0.77980(7) 0.01685(12) Uani 1 1 d . . . . .
H7A H -0.0819(19) 0.1164(19) 0.8338(18) 0.041(4) Uiso 1 1 d . . . . .
O8 O 0.29863(7) -0.04607(7) 1.06711(7) 0.01724(12) Uani 1 1 d . . . . .
H8 H 0.3909(19) -0.0535(18) 1.0811(17) 0.038(4) Uiso 1 1 d . . . . .
O9 O 0.69978(6) 0.55253(6) 0.94537(6) 0.01337(11) Uani 1 1 d . . . . .
H9 H 0.6417(17) 0.5864(17) 1.0059(17) 0.033(4) Uiso 1 1 d . . . . .
O10 O 0.68400(7) 0.14836(7) 0.53219(6) 0.01482(12) Uani 1 1 d . . . . .
H10 H 0.6290(19) 0.060(2) 0.4714(19) 0.047(4) Uiso 1 1 d . . . . .
B1 B 0.39843(9) 0.17263(9) 0.79109(9) 0.01002(14) Uani 1 1 d . . . . .
B2 B 0.12489(9) 0.12512(9) 0.81685(9) 0.01186(15) Uani 1 1 d . . . . .
B3 B 0.28581(9) 0.02658(10) 0.95925(9) 0.01213(15) Uani 1 1 d . . . . .
B4 B 0.62320(9) 0.40831(9) 0.85669(9) 0.01074(14) Uani 1 1 d . . . . .
B5 B 0.61545(9) 0.20165(9) 0.64707(9) 0.01062(14) Uani 1 1 d . . . . .
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'
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
C1 N1 C2 109.00(6) . . ?
C1 N1 C4 124.09(6) . . ?
C2 N1 C4 126.54(6) . . ?
C1 N2 C3 108.86(6) . . ?
C1 N2 C8 124.80(7) . . ?
C3 N2 C8 126.28(7) . . ?
N1 C1 H1 125.8 . . ?
N2 C1 N1 108.38(6) . . ?
N2 C1 H1 125.8 . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.59(7) . . ?
C3 C2 H2 126.7 . . ?
N2 C3 H3 126.4 . . ?
C2 C3 N2 107.17(7) . . ?
C2 C3 H3 126.4 . . ?
N1 C4 H4A 109.9 . . ?
N1 C4 H4B 109.9 . . ?
N1 C4 C5 108.98(6) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C6 C5 C4 119.81(7) . . ?
C7 C5 C4 120.79(7) . . ?
C7 C5 C6 119.29(7) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.44(7) 2_666 . ?
C7 C6 H6 119.8 2_666 . ?
C5 C7 H7 119.9 . . ?
C6 C7 C5 120.26(7) 2_666 . ?
C6 C7 H7 119.9 2_666 . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
B2 O1 B1 121.80(6) . . ?
B3 O2 B2 118.88(6) . . ?
B3 O3 B1 121.00(6) . . ?
B4 O4 B1 123.46(6) . . ?
B4 O5 B5 118.71(6) . . ?
B5 O6 B1 123.67(6) . . ?
B2 O7 H7A 112.2(11) . . ?
B3 O8 H8 108.7(11) . . ?
B4 O9 H9 109.7(10) . . ?
B5 O10 H10 113.9(11) . . ?
O1 B1 O3 111.43(6) . . ?
O1 B1 O4 108.52(6) . . ?
O1 B1 O6 110.57(6) . . ?
O4 B1 O3 107.46(6) . . ?
O6 B1 O3 108.56(6) . . ?
O6 B1 O4 110.25(6) . . ?
O1 B2 O2 121.52(7) . . ?
O1 B2 O7 118.86(7) . . ?
O7 B2 O2 119.62(7) . . ?
O3 B3 O2 121.54(7) . . ?
O3 B3 O8 122.05(7) . . ?
O8 B3 O2 116.41(7) . . ?
O4 B4 O5 121.52(7) . . ?
O4 B4 O9 121.20(7) . . ?
O9 B4 O5 117.29(6) . . ?
O6 B5 O5 121.14(6) . . ?
O10 B5 O5 116.84(6) . . ?
O10 B5 O6 122.01(7) . . ?
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
N1 C1 1.3343(10) . ?
N1 C2 1.3793(9) . ?
N1 C4 1.4751(9) . ?
N2 C1 1.3287(10) . ?
N2 C3 1.3783(10) . ?
N2 C8 1.4634(10) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.3588(11) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5101(10) . ?
C5 C6 1.3942(11) . ?
C5 C7 1.3937(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.3935(10) 2_666 ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O1 B1 1.4559(9) . ?
O1 B2 1.3543(9) . ?
O2 B2 1.3853(10) . ?
O2 B3 1.3782(10) . ?
O3 B1 1.4811(9) . ?
O3 B3 1.3584(9) . ?
O4 B1 1.4800(9) . ?
O4 B4 1.3582(9) . ?
O5 B4 1.3758(9) . ?
O5 B5 1.3859(9) . ?
O6 B1 1.4618(9) . ?
O6 B5 1.3674(9) . ?
O7 H7A 0.870(17) . ?
O7 B2 1.3668(10) . ?
O8 H8 0.855(16) . ?
O8 B3 1.3677(10) . ?
O9 H9 0.864(16) . ?
O9 B4 1.3648(9) . ?
O10 H10 0.877(18) . ?
O10 B5 1.3499(9) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 O9 0.95 2.15 3.0475(9) 157.4 2_666 yes
O7 H7A O8 0.870(17) 2.278(17) 3.1269(8) 165.2(14) 2_557 yes
O8 H8 O3 0.855(16) 1.893(16) 2.7483(8) 179.6(18) 2_657 yes
O9 H9 O4 0.864(16) 1.799(16) 2.6614(8) 175.4(15) 2_667 yes
O10 H10 O6 0.877(18) 1.830(18) 2.7046(8) 175.3(17) 2_656 yes
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
N1 C2 C3 N2 -0.25(9) . . . . ?
N1 C4 C5 C6 73.09(9) . . . . ?
N1 C4 C5 C7 -103.22(8) . . . . ?
C1 N1 C2 C3 0.07(9) . . . . ?
C1 N1 C4 C5 63.38(9) . . . . ?
C1 N2 C3 C2 0.35(9) . . . . ?
C2 N1 C1 N2 0.15(9) . . . . ?
C2 N1 C4 C5 -108.85(8) . . . . ?
C3 N2 C1 N1 -0.31(9) . . . . ?
C4 N1 C1 N2 -173.25(6) . . . . ?
C4 N1 C2 C3 173.27(7) . . . . ?
C4 C5 C6 C7 -176.02(7) . . . 2_666 ?
C4 C5 C7 C6 175.99(7) . . . 2_666 ?
C6 C5 C7 C6 -0.35(12) . . . 2_666 ?
C7 C5 C6 C7 0.35(12) . . . 2_666 ?
C8 N2 C1 N1 177.07(7) . . . . ?
C8 N2 C3 C2 -176.98(8) . . . . ?
B1 O1 B2 O2 -9.89(11) . . . . ?
B1 O1 B2 O7 170.28(7) . . . . ?
B1 O3 B3 O2 11.28(11) . . . . ?
B1 O3 B3 O8 -168.44(7) . . . . ?
B1 O4 B4 O5 4.23(11) . . . . ?
B1 O4 B4 O9 -175.73(7) . . . . ?
B1 O6 B5 O5 -3.24(11) . . . . ?
B1 O6 B5 O10 177.43(7) . . . . ?
B2 O1 B1 O3 20.97(9) . . . . ?
B2 O1 B1 O4 -97.15(8) . . . . ?
B2 O1 B1 O6 141.81(7) . . . . ?
B2 O2 B3 O3 1.98(11) . . . . ?
B2 O2 B3 O8 -178.28(7) . . . . ?
B3 O2 B2 O1 -2.83(11) . . . . ?
B3 O2 B2 O7 177.00(7) . . . . ?
B3 O3 B1 O1 -21.63(9) . . . . ?
B3 O3 B1 O4 97.13(7) . . . . ?
B3 O3 B1 O6 -143.64(7) . . . . ?
B4 O4 B1 O1 -132.72(7) . . . . ?
B4 O4 B1 O3 106.67(7) . . . . ?
B4 O4 B1 O6 -11.48(10) . . . . ?
B4 O5 B5 O6 -5.48(11) . . . . ?
B4 O5 B5 O10 173.89(7) . . . . ?
B5 O5 B4 O4 4.95(11) . . . . ?
B5 O5 B4 O9 -175.09(6) . . . . ?
B5 O6 B1 O1 130.96(7) . . . . ?
B5 O6 B1 O3 -106.51(7) . . . . ?
B5 O6 B1 O4 10.96(10) . . . . ?
