#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:32:06 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269704 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/81/7708181.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_7708181
loop_
_publ_author_name
'Drescher, Wiebke'
'Kleeberg, Christian'
_publ_section_title
;
 N-H deprotonation of a diaminodialkoxido diborane(4) - a structural study
 on bifunctional Lewis acids/bases and their dimerisation to
 B(sp²)₂B(sp³)₂N₂
 six membered rings.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13149
_journal_page_last               13157
_journal_paper_doi               10.1039/d1dt02327f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C66.91 H105.82 B8 N8 Na4 O12.73'
_chemical_formula_sum            'C66.91 H105.82 B8 N8 Na4 O12.73'
_chemical_formula_weight         1404.41
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-09 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   16.6556(2)
_cell_length_b                   16.6556(2)
_cell_length_c                   27.4355(3)
_cell_measurement_reflns_used    28056
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.75
_cell_measurement_theta_min      4.42
_cell_volume                     6591.19(13)
_computing_cell_refinement
;
 CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
 CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
 CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
 K. Brandenburg, 2016, Diamond 4.2.2, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;
_computing_structure_refinement
;
 SHELXL-2014/7 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_solution
;
 SHELXT (Ver. 2014/4) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur, Atlas, Nova'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59566
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.061
_diffrn_reflns_theta_min         3.462
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_description       'fragment of prism'
_exptl_crystal_F_000             2247.4
_exptl_crystal_recrystallization_method
;
 From a solution in THF layered with n-pentane at -40deg C.
;
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.242
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         9108
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0535
_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)+(0.0766P)²+2.7526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1469
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                8695
_reflns_number_total             9108
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02327f2.cif
_cod_data_source_block           wo2ck
_cod_depositor_comments
'Adding full bibliography for 7708180--7708186.cif.'
_cod_original_cell_volume        6591.19(17)
_cod_database_code               7708181
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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
C1 C 0.6084(2) 0.1059(2) 0.78532(11) 0.0325(6) Uani 1 1 d . . . . .
C2 C 0.6248(2) 0.0794(2) 0.83043(11) 0.0370(7) Uani 1 1 d . . . . .
H2 H 0.5840 0.0687 0.8570 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7022(3) 0.0686(2) 0.83630(11) 0.0411(7) Uani 1 1 d . . . . .
H3 H 0.7146 0.0514 0.8672 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7612(3) 0.0829(3) 0.79728(12) 0.0426(7) Uani 1 1 d . . . . .
H4 H 0.8127 0.0739 0.8016 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7455(2) 0.1106(2) 0.75172(11) 0.0383(7) Uani 1 1 d . . . . .
H5 H 0.7862 0.1204 0.7253 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6700(2) 0.1235(2) 0.74550(10) 0.0323(6) Uani 1 1 d . . . . .
C7 C 0.4666(3) 0.3098(3) 0.69193(13) 0.0485(9) Uani 1 1 d . . . . .
C8 C 0.3843(3) 0.2217(3) 0.71341(12) 0.0488(9) Uani 1 1 d . . . . .
C9 C 0.5049(4) 0.3947(3) 0.72524(16) 0.0658(13) Uani 1 1 d . . . . .
H9A H 0.5300 0.3828 0.7549 0.099 Uiso 1 1 calc R U . . .
H9B H 0.4550 0.4070 0.7339 0.099 Uiso 1 1 calc R U . . .
H9C H 0.5542 0.4486 0.7082 0.099 Uiso 1 1 calc R U . . .
C10 C 0.4469(4) 0.3374(3) 0.64179(14) 0.0594(11) Uani 1 1 d . . . . .
H10A H 0.5049 0.3863 0.6276 0.089 Uiso 1 1 calc R U . . .
H10B H 0.4033 0.3603 0.6455 0.089 Uiso 1 1 calc R U . . .
H10C H 0.4199 0.2832 0.6202 0.089 Uiso 1 1 calc R U . . .
C11 C 0.3932(3) 0.2129(3) 0.76847(12) 0.0561(10) Uani 1 1 d . . . . .
H11A H 0.3483 0.1498 0.7790 0.084 Uiso 1 1 calc R U . . .
H11B H 0.3810 0.2573 0.7856 0.084 Uiso 1 1 calc R U . . .
H11C H 0.4561 0.2260 0.7761 0.084 Uiso 1 1 calc R U . . .
C12 C 0.2892(4) 0.2110(4) 0.70297(15) 0.0675(13) Uani 1 1 d . . . . .
H12A H 0.2821 0.2155 0.6678 0.101 Uiso 1 1 calc R U . . .
H12B H 0.2841 0.2602 0.7197 0.101 Uiso 1 1 calc R U . . .
H12C H 0.2406 0.1505 0.7147 0.101 Uiso 1 1 calc R U . . .
C13 C 0.4405(2) 0.1223(2) 0.58757(10) 0.0340(6) Uani 1 1 d . . . . .
C14 C 0.3519(3) 0.1113(3) 0.58087(12) 0.0419(7) Uani 1 1 d . . . . .
H14 H 0.3226 0.1254 0.6065 0.050 Uiso 1 1 calc R U . A 3
C15 C 0.3076(3) 0.0792(3) 0.53602(12) 0.0462(8) Uani 1 1 d . . . . .
H15 H 0.2477 0.0717 0.5314 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3490(3) 0.0582(3) 0.49808(12) 0.0433(8) Uani 1 1 d . . . . .
H16 H 0.3169 0.0360 0.4681 0.052 Uiso 1 1 calc R U . . .
C17 C 0.4370(2) 0.0694(2) 0.50352(11) 0.0379(7) Uani 1 1 d . . . . .
H17 H 0.4660 0.0563 0.4773 0.045 Uiso 1 1 calc R U . . .
C18 C 0.4816(2) 0.1002(2) 0.54825(11) 0.0343(6) Uani 1 1 d . . . . .
C19 C 0.8189(2) 0.2042(3) 0.61634(11) 0.0442(8) Uani 1 1 d . . . . .
C20 C 0.8372(2) 0.2977(3) 0.63795(13) 0.0468(8) Uani 1 1 d . . . . .
C21 C 0.8953(3) 0.1803(4) 0.62529(14) 0.0574(11) Uani 1 1 d . . . . .
H21A H 0.9039 0.1773 0.6604 0.086 Uiso 1 1 calc R U . . .
H21B H 0.9534 0.2281 0.6107 0.086 Uiso 1 1 calc R U . . .
H21C H 0.8774 0.1201 0.6105 0.086 Uiso 1 1 calc R U . . .
C22 C 0.7980(3) 0.1963(3) 0.56136(12) 0.0490(9) Uani 1 1 d . . . . .
H22A H 0.7753 0.1323 0.5507 0.073 Uiso 1 1 calc R U . . .
H22B H 0.8547 0.2380 0.5435 0.073 Uiso 1 1 calc R U . . .
H22C H 0.7506 0.2134 0.5549 0.073 Uiso 1 1 calc R U . . .
C23 C 0.8944(3) 0.3246(3) 0.68490(14) 0.0558(10) Uani 1 1 d . . . . .
H23A H 0.8950 0.3786 0.6995 0.084 Uiso 1 1 calc R U . . .
H23B H 0.9580 0.3398 0.6774 0.084 Uiso 1 1 calc R U . . .
H23C H 0.8667 0.2726 0.7079 0.084 Uiso 1 1 calc R U . . .
C24 C 0.8826(3) 0.3792(3) 0.60223(15) 0.0629(12) Uani 1 1 d . . . . .
H24A H 0.8436 0.3650 0.5732 0.094 Uiso 1 1 calc R U . . .
H24B H 0.9438 0.3895 0.5928 0.094 Uiso 1 1 calc R U . . .
H24C H 0.8893 0.4351 0.6179 0.094 Uiso 1 1 calc R U . . .
C25 C 0.8082(4) 0.3594(4) 0.80500(17) 0.0713(14) Uani 1 1 d . . . . .
H25A H 0.8664 0.4157 0.7953 0.086 Uiso 1 1 calc R U . . .
H25B H 0.8099 0.3043 0.7929 0.086 Uiso 1 1 calc R U . . .
B1 B 0.5502(3) 0.1444(2) 0.71852(12) 0.0332(7) Uani 1 1 d . . . . .
B2 B 0.4908(3) 0.1803(3) 0.67992(12) 0.0346(7) Uani 1 1 d . . . . .
B3 B 0.5832(3) 0.1481(2) 0.61360(12) 0.0332(7) Uani 1 1 d . . . . .
B4 B 0.6786(2) 0.1794(2) 0.65174(11) 0.0317(7) Uani 1 1 d . . . . .
N1 N 0.63554(18) 0.14720(17) 0.70465(8) 0.0310(5) Uani 1 1 d . . . . .
N2 N 0.5375(2) 0.11886(19) 0.76964(9) 0.0344(5) Uani 1 1 d D . . . .
N3 N 0.50006(19) 0.15008(18) 0.62762(9) 0.0326(5) Uani 1 1 d . . . . .
N4 N 0.56727(19) 0.11633(18) 0.56341(9) 0.0343(5) Uani 1 1 d D . . . .
O1 O 0.53653(18) 0.28453(16) 0.68592(8) 0.0409(5) Uani 1 1 d . . . . .
O2 O 0.39065(17) 0.14883(17) 0.68984(8) 0.0400(5) Uani 1 1 d . . . . .
O3 O 0.73753(16) 0.13779(15) 0.64166(7) 0.0357(5) Uani 1 1 d . . . . .
O4 O 0.74572(17) 0.28165(16) 0.64940(8) 0.0402(5) Uani 1 1 d . . . . .
Na1 Na 0.68781(11) 0.34226(10) 0.70377(5) 0.0515(4) Uani 1 1 d . . . . .
Na2 Na 0.62863(12) 0.0000 0.6667 0.0426(4) Uani 1 2 d S T P . .
Na3 Na 0.2931(2) 0.0000 0.6667 0.0443(8) Uani 0.728(8) 2 d S T P B 3
O7 O 0.1470(3) 0.0000 0.6667 0.0705(19) Uani 0.728(8) 2 d S T P B 3
C33 C 0.0839(6) -0.0274(8) 0.7082(3) 0.098(3) Uani 0.728(8) 1 d . . P B 3
H33A H 0.1177 -0.0035 0.7394 0.117 Uiso 0.728(8) 1 calc R U P B 3
H33B H 0.0436 -0.0955 0.7103 0.117 Uiso 0.728(8) 1 calc R U P B 3
C34 C 0.027(2) 0.022(3) 0.6940(9) 0.111(12) Uani 0.364(4) 1 d . . P B 3
H34A H -0.0386 -0.0174 0.7039 0.134 Uiso 0.364(4) 1 calc R U P B 3
H34B H 0.0525 0.0818 0.7116 0.134 Uiso 0.364(4) 1 calc R U P B 3
C35 C 0.031(2) 0.037(3) 0.6472(13) 0.117(12) Uani 0.364(4) 1 d . . P B 3
H35A H 0.0418 0.1001 0.6409 0.140 Uiso 0.364(4) 1 calc R U P B 3
H35B H -0.0281 -0.0082 0.6318 0.140 Uiso 0.364(4) 1 calc R U P B 3
Na3' Na 0.3512(8) 0.0000 0.6667 0.051(3) Uani 0.272(8) 2 d S T P B 4
H2N H 0.487(3) 0.108(3) 0.7908(15) 0.044(10) Uiso 1 1 d D . . . .
H4N H 0.619(5) 0.117(5) 0.543(3) 0.12(2) Uiso 1 1 d D . . . .
O5 O 0.7291(2) 0.3617(2) 0.78543(10) 0.0583(7) Uani 1 1 d . . . . .
C26 C 0.7973(6) 0.3552(7) 0.8587(2) 0.105(3) Uani 1 1 d . . . . .
H26A H 0.7759 0.2915 0.8706 0.126 Uiso 1 1 calc R U . . .
H26B H 0.8570 0.3980 0.8746 0.126 Uiso 1 1 calc R U . . .
C27 C 0.7280(5) 0.3827(5) 0.86967(17) 0.0850(18) Uani 1 1 d . . . . .
H27A H 0.7578 0.4504 0.8751 0.102 Uiso 1 1 calc R U . . .
H27B H 0.6911 0.3499 0.8988 0.102 Uiso 1 1 calc R U . . .
C28 C 0.6688(4) 0.3542(4) 0.82486(15) 0.0660(12) Uani 1 1 d . . . . .
H28A H 0.6170 0.2896 0.8280 0.079 Uiso 1 1 calc R U . . .
H28B H 0.6429 0.3955 0.8193 0.079 Uiso 1 1 calc R U . . .
O6 O 0.7831(9) 0.4990(5) 0.6865(3) 0.080(3) Uani 0.543(15) 1 d D . P C 1
C29 C 0.8157(10) 0.5714(7) 0.7192(4) 0.082(3) Uani 0.543(15) 1 d D U P C 1
H29A H 0.8723 0.5793 0.7354 0.099 Uiso 0.543(15) 1 calc R U P C 1
H29B H 0.7684 0.5583 0.7445 0.099 Uiso 0.543(15) 1 calc R U P C 1
C30 C 0.8361(9) 0.6530(7) 0.6936(5) 0.075(4) Uani 0.543(15) 1 d D U P C 1
H30A H 0.9020 0.7009 0.6978 0.091 Uiso 0.543(15) 1 calc R U P C 1
H30B H 0.7968 0.6782 0.7054 0.091 Uiso 0.543(15) 1 calc R U P C 1
C31 C 0.8154(14) 0.6240(12) 0.6418(5) 0.139(7) Uani 0.543(15) 1 d D U P C 1
H31A H 0.7591 0.6247 0.6310 0.167 Uiso 0.543(15) 1 calc R U P C 1
H31B H 0.8679 0.6664 0.6207 0.167 Uiso 0.543(15) 1 calc R U P C 1
C32 C 0.8030(14) 0.5426(11) 0.6395(5) 0.110(5) Uani 0.543(15) 1 d D U P C 1
H32A H 0.8593 0.5450 0.6260 0.132 Uiso 0.543(15) 1 calc R U P C 1
H32B H 0.7508 0.5050 0.6171 0.132 Uiso 0.543(15) 1 calc R U P C 1
O6' O 0.7381(9) 0.4953(6) 0.6905(3) 0.061(2) Uani 0.457(15) 1 d D . P C 2
C29' C 0.7674(11) 0.5756(6) 0.7183(3) 0.065(4) Uani 0.457(15) 1 d D U P C 2
H29C H 0.8151 0.5827 0.7422 0.078 Uiso 0.457(15) 1 calc R U P C 2
H29D H 0.7146 0.5733 0.7361 0.078 Uiso 0.457(15) 1 calc R U P C 2
C30' C 0.8045(16) 0.6489(9) 0.6847(6) 0.106(7) Uani 0.457(15) 1 d D U P C 2
H30C H 0.8730 0.6836 0.6866 0.128 Uiso 0.457(15) 1 calc R U P C 2
H30D H 0.7813 0.6921 0.6913 0.128 Uiso 0.457(15) 1 calc R U P C 2
C31' C 0.7737(19) 0.6057(14) 0.6359(6) 0.133(8) Uani 0.457(15) 1 d D U P C 2
H31C H 0.7299 0.6230 0.6215 0.160 Uiso 0.457(15) 1 calc R U P C 2
H31D H 0.8276 0.6273 0.6138 0.160 Uiso 0.457(15) 1 calc R U P C 2
C32' C 0.7347(10) 0.5196(10) 0.6413(3) 0.075(4) Uani 0.457(15) 1 d D U P C 2
H32C H 0.7655 0.4947 0.6203 0.090 Uiso 0.457(15) 1 calc R U P C 2
H32D H 0.6692 0.4910 0.6308 0.090 Uiso 0.457(15) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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
N2 C1 C2 130.7(3) . . ?
N2 C1 C6 108.4(3) . . ?
C2 C1 C6 120.9(3) . . ?
C1 C2 C3 119.0(3) . . ?
C4 C3 C2 120.5(3) . . ?
C3 C4 C5 120.7(3) . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 Na2 68.91(18) . . ?
C4 C5 Na2 131.4(2) . . ?
C5 C6 N1 132.2(3) . . ?
C5 C6 C1 119.3(3) . . ?
N1 C6 C1 108.4(3) . . ?
C5 C6 Na2 83.8(2) . . ?
N1 C6 Na2 66.92(15) . . ?
C1 C6 Na2 123.3(2) . . ?
O1 C7 C9 108.4(3) . . ?
O1 C7 C10 108.2(3) . . ?
C9 C7 C10 108.2(3) . . ?
O1 C7 C8 103.4(3) . . ?
C9 C7 C8 114.4(4) . . ?
C10 C7 C8 113.9(4) . . ?
O2 C8 C12 109.2(3) . . ?
O2 C8 C11 108.3(3) . . ?
C12 C8 C11 108.5(3) . . ?
O2 C8 C7 103.2(3) . . ?
C12 C8 C7 114.6(4) . . ?
C11 C8 C7 112.7(3) . . ?
N3 C13 C14 132.3(3) . . ?
N3 C13 C18 109.2(3) . . ?
C14 C13 C18 118.5(3) . . ?
N3 C13 Na3' 70.5(2) . . ?
C14 C13 Na3' 82.4(3) . . ?
C18 C13 Na3' 122.9(3) . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 Na3 122.4(3) . . ?
C13 C14 Na3 88.5(2) . . ?
C15 C14 Na3' 128.2(3) . . ?
C13 C14 Na3' 69.9(3) . . ?
C16 C15 C14 121.6(3) . . ?
C15 C16 C17 120.6(3) . . ?
C16 C17 C18 118.5(3) . . ?
N4 C18 C17 130.4(3) . . ?
N4 C18 C13 107.8(3) . . ?
C17 C18 C13 121.8(3) . . ?
O3 C19 C21 108.1(3) . . ?
O3 C19 C22 108.9(3) . . ?
C21 C19 C22 108.5(3) . . ?
O3 C19 C20 103.1(3) . . ?
C21 C19 C20 115.4(3) . . ?
C22 C19 C20 112.6(3) . . ?
O4 C20 C23 108.4(3) . . ?
O4 C20 C24 108.0(3) . . ?
C23 C20 C24 108.7(3) . . ?
O4 C20 C19 103.8(3) . . ?
C23 C20 C19 113.5(4) . . ?
C24 C20 C19 114.1(3) . . ?
O5 C25 C26 106.2(4) . . ?
N1 B1 N2 105.1(3) . . ?
N1 B1 B2 123.0(3) . . ?
N2 B1 B2 131.4(3) . . ?
N1 B1 Na1 74.14(17) . . ?
N2 B1 Na1 112.2(2) . . ?
B2 B1 Na1 77.93(17) . . ?
O2 B2 O1 102.4(3) . . ?
O2 B2 N3 109.1(3) . . ?
O1 B2 N3 113.4(3) . . ?
O2 B2 B1 119.4(3) . . ?
O1 B2 B1 106.3(3) . . ?
N3 B2 B1 106.4(3) . . ?
O2 B2 Na3' 57.2(3) . . ?
O1 B2 Na3' 158.6(4) . . ?
N3 B2 Na3' 71.98(19) . . ?
B1 B2 Na3' 91.1(3) . . ?
O2 B2 Na1 140.6(2) . . ?
O1 B2 Na1 43.43(15) . . ?
N3 B2 Na1 104.1(2) . . ?
B1 B2 Na1 68.64(17) . . ?
Na3' B2 Na1 157.8(3) . . ?
O2 B2 Na3 41.06(15) . . ?
O1 B2 Na3 141.7(2) . . ?
N3 B2 Na3 79.16(18) . . ?
B1 B2 Na3 104.01(19) . . ?
Na1 B2 Na3 172.48(14) . . ?
N4 B3 N3 104.9(3) . . ?
N4 B3 B4 130.5(3) . . ?
N3 B3 B4 124.6(3) . . ?
O3 B4 O4 103.4(3) . . ?
O3 B4 N1 107.7(2) . . ?
O4 B4 N1 112.2(2) . . ?
O3 B4 B3 117.6(2) . . ?
O4 B4 B3 111.3(2) . . ?
N1 B4 B3 104.9(2) . . ?
O3 B4 Na2 54.64(14) . . ?
O4 B4 Na2 154.7(2) . . ?
N1 B4 Na2 69.54(15) . . ?
B3 B4 Na2 91.67(18) . . ?
O3 B4 Na1 139.9(2) . . ?
O4 B4 Na1 47.31(14) . . ?
N1 B4 Na1 71.41(15) . . ?
B3 B4 Na1 100.52(19) . . ?
Na2 B4 Na1 140.88(12) . . ?
C6 N1 B1 108.3(2) . . ?
C6 N1 B4 130.2(3) . . ?
B1 N1 B4 121.4(2) . . ?
C6 N1 Na2 83.47(17) . . ?
B1 N1 Na2 119.5(2) . . ?
B4 N1 Na2 75.73(16) . . ?
C6 N1 Na1 112.62(18) . . ?
B1 N1 Na1 77.28(17) . . ?
B4 N1 Na1 77.46(16) . . ?
Na2 N1 Na1 153.07(10) . . ?
C1 N2 B1 109.7(3) . . ?
C13 N3 B3 108.2(2) . . ?
C13 N3 B2 131.7(3) . . ?
B3 N3 B2 120.1(3) . . ?
C13 N3 Na3' 80.5(2) . . ?
B3 N3 Na3' 121.7(3) . . ?
B2 N3 Na3' 74.98(17) . . ?
C18 N4 B3 109.9(3) . . ?
C7 O1 B2 109.4(3) . . ?
C7 O1 Na1 138.5(2) . . ?
B2 O1 Na1 109.1(2) . . ?
C8 O2 B2 109.1(3) . . ?
C8 O2 Na3 137.7(2) . . ?
B2 O2 Na3 113.2(2) . . ?
C8 O2 Na3' 159.2(3) . . ?
B2 O2 Na3' 89.7(4) . . ?
C19 O3 B4 108.7(3) . . ?
C19 O3 Na2 157.6(2) . . ?
B4 O3 Na2 92.09(18) . . ?
C20 O4 B4 109.7(3) . . ?
C20 O4 Na1 134.8(2) . . ?
B4 O4 Na1 103.62(18) . . ?
O1 Na1 O4 107.47(10) . . ?
O1 Na1 O6' 98.6(3) . . ?
O4 Na1 O6' 113.1(3) . . ?
O1 Na1 O5 117.34(12) . . ?
O4 Na1 O5 122.35(12) . . ?
O6' Na1 O5 94.7(2) . . ?
O1 Na1 O6 115.1(4) . . ?
O4 Na1 O6 99.3(3) . . ?
O5 Na1 O6 93.0(2) . . ?
O1 Na1 N1 83.06(9) . . ?
O4 Na1 N1 57.70(8) . . ?
O6' Na1 N1 170.5(3) . . ?
O5 Na1 N1 92.86(11) . . ?
O6 Na1 N1 155.3(3) . . ?
O1 Na1 B1 58.41(10) . . ?
O4 Na1 B1 81.88(10) . . ?
O6' Na1 B1 156.3(3) . . ?
O5 Na1 B1 91.93(12) . . ?
O6 Na1 B1 173.2(3) . . ?
N1 Na1 B1 28.59(9) . . ?
O1 Na1 B4 88.29(10) . . ?
O4 Na1 B4 29.06(9) . . ?
O6' Na1 B4 139.4(3) . . ?
O5 Na1 B4 117.61(12) . . ?
O6 Na1 B4 128.0(3) . . ?
N1 Na1 B4 31.13(7) . . ?
B1 Na1 B4 52.85(9) . . ?
O1 Na1 B2 27.50(9) . . ?
O4 Na1 B2 88.55(10) . . ?
O6' Na1 B2 125.2(3) . . ?
O5 Na1 B2 115.86(12) . . ?
O6 Na1 B2 139.8(3) . . ?
N1 Na1 B2 55.65(9) . . ?
B1 Na1 B2 33.43(10) . . ?
B4 Na1 B2 63.90(10) . . ?
O3 Na2 O3 144.84(16) . 5_556 ?
O3 Na2 N1 61.33(8) . . ?
O3 Na2 N1 137.44(8) 5_556 . ?
O3 Na2 N1 137.44(8) . 5_556 ?
O3 Na2 N1 61.33(8) 5_556 5_556 ?
N1 Na2 N1 129.69(14) . 5_556 ?
O3 Na2 B4 33.27(9) . . ?
O3 Na2 B4 169.75(9) 5_556 . ?
N1 Na2 B4 34.73(8) . . ?
N1 Na2 B4 127.85(11) 5_556 . ?
O3 Na2 B4 169.75(9) . 5_556 ?
O3 Na2 B4 33.27(9) 5_556 5_556 ?
N1 Na2 B4 127.85(11) . 5_556 ?
N1 Na2 B4 34.73(8) 5_556 5_556 ?
B4 Na2 B4 151.65(17) . 5_556 ?
O3 Na2 C6 111.50(8) . 5_556 ?
O3 Na2 C6 72.91(8) 5_556 5_556 ?
N1 Na2 C6 140.12(11) . 5_556 ?
N1 Na2 C6 29.61(8) 5_556 5_556 ?
B4 Na2 C6 117.31(10) . 5_556 ?
B4 Na2 C6 58.83(9) 5_556 5_556 ?
O3 Na2 C6 72.91(8) . . ?
O3 Na2 C6 111.50(8) 5_556 . ?
N1 Na2 C6 29.61(8) . . ?
N1 Na2 C6 140.12(11) 5_556 . ?
B4 Na2 C6 58.83(9) . . ?
B4 Na2 C6 117.31(10) 5_556 . ?
C6 Na2 C6 166.22(16) 5_556 . ?
O3 Na2 C5 70.15(9) . . ?
O3 Na2 C5 97.67(9) 5_556 . ?
N1 Na2 C5 53.46(9) . . ?
N1 Na2 C5 152.31(8) 5_556 . ?
B4 Na2 C5 72.14(10) . . ?
B4 Na2 C5 118.29(9) 5_556 . ?
C6 Na2 C5 166.03(12) 5_556 . ?
C6 Na2 C5 27.31(9) . . ?
O3 Na2 C5 97.67(9) . 5_556 ?
O3 Na2 C5 70.15(9) 5_556 5_556 ?
N1 Na2 C5 152.31(8) . 5_556 ?
N1 Na2 C5 53.46(9) 5_556 5_556 ?
B4 Na2 C5 118.29(9) . 5_556 ?
B4 Na2 C5 72.14(10) 5_556 5_556 ?
C6 Na2 C5 27.31(9) 5_556 5_556 ?
C6 Na2 C5 166.03(12) . 5_556 ?
C5 Na2 C5 140.10(15) . 5_556 ?
O2 Na3 O2 160.5(2) . 5_556 ?
O2 Na3 O7 99.77(11) . . ?
O2 Na3 O7 99.77(11) 5_556 . ?
O2 Na3 C14 107.33(10) . 5_556 ?
O2 Na3 C14 72.28(9) 5_556 5_556 ?
O7 Na3 C14 91.08(10) . 5_556 ?
O2 Na3 C14 72.29(9) . . ?
O2 Na3 C14 107.33(9) 5_556 . ?
O7 Na3 C14 91.08(10) . . ?
C14 Na3 C14 177.8(2) 5_556 . ?
O2 Na3 B2 135.21(17) . 5_556 ?
O2 Na3 B2 25.73(9) 5_556 5_556 ?
O7 Na3 B2 124.28(9) . 5_556 ?
C14 Na3 B2 67.85(10) 5_556 5_556 ?
C14 Na3 B2 110.84(11) . 5_556 ?
O2 Na3 B2 25.73(9) . . ?
O2 Na3 B2 135.21(17) 5_556 . ?
O7 Na3 B2 124.28(9) . . ?
C14 Na3 B2 110.85(11) 5_556 . ?
C14 Na3 B2 67.85(10) . . ?
B2 Na3 B2 111.43(17) 5_556 . ?
C33 O7 C33 111.3(8) . 5_556 ?
C33 O7 Na3 124.3(4) . . ?
C33 O7 Na3 124.3(4) 5_556 . ?
O7 C33 C34 99.8(12) . . ?
C35 C34 C33 111(3) . . ?
C34 C35 C33 110(3) . 5_556 ?
O2 Na3' O2 150.8(6) . 5_556 ?
O2 Na3' N3 58.78(10) . . ?
O2 Na3' N3 138.32(18) 5_556 . ?
O2 Na3' N3 138.32(18) . 5_556 ?
O2 Na3' N3 58.78(10) 5_556 5_556 ?
N3 Na3' N3 126.1(5) . 5_556 ?
O2 Na3' B2 171.3(2) . 5_556 ?
O2 Na3' B2 33.07(11) 5_556 5_556 ?
N3 Na3' B2 124.6(4) . 5_556 ?
N3 Na3' B2 33.04(10) 5_556 5_556 ?
O2 Na3' B2 33.07(11) . . ?
O2 Na3' B2 171.3(2) 5_556 . ?
N3 Na3' B2 33.04(10) . . ?
N3 Na3' B2 124.6(4) 5_556 . ?
B2 Na3' B2 145.2(5) 5_556 . ?
O2 Na3' C13 114.11(9) . 5_556 ?
O2 Na3' C13 71.02(8) 5_556 5_556 ?
N3 Na3' C13 136.4(4) . 5_556 ?
N3 Na3' C13 29.04(9) 5_556 5_556 ?
B2 Na3' C13 57.58(11) 5_556 5_556 ?
B2 Na3' C13 115.9(2) . 5_556 ?
O2 Na3' C13 71.02(8) . . ?
O2 Na3' C13 114.11(9) 5_556 . ?
N3 Na3' C13 29.04(9) . . ?
N3 Na3' C13 136.4(4) 5_556 . ?
B2 Na3' C13 115.9(2) 5_556 . ?
B2 Na3' C13 57.58(11) . . ?
C13 Na3' C13 161.0(5) 5_556 . ?
O2 Na3' C14 101.8(2) . 5_556 ?
O2 Na3' C14 68.99(14) 5_556 5_556 ?
N3 Na3' C14 151.41(17) . 5_556 ?
N3 Na3' C14 53.07(9) 5_556 5_556 ?
B2 Na3' C14 71.84(10) 5_556 5_556 ?
B2 Na3' C14 119.63(10) . 5_556 ?
C13 Na3' C14 27.71(10) 5_556 5_556 ?
C13 Na3' C14 170.5(4) . 5_556 ?
O2 Na3' C14 68.99(14) . . ?
O2 Na3' C14 101.8(2) 5_556 . ?
N3 Na3' C14 53.07(9) . . ?
N3 Na3' C14 151.41(17) 5_556 . ?
B2 Na3' C14 119.63(10) 5_556 . ?
B2 Na3' C14 71.84(10) . . ?
C13 Na3' C14 170.5(4) 5_556 . ?
C13 Na3' C14 27.71(10) . . ?
C14 Na3' C14 144.4(5) 5_556 . ?
C28 O5 C25 109.0(3) . . ?
C28 O5 Na1 124.7(3) . . ?
C25 O5 Na1 124.6(2) . . ?
C27 C26 C25 106.6(5) . . ?
C26 C27 C28 103.1(4) . . ?
O5 C28 C27 105.7(4) . . ?
C29 O6 C32 104.7(8) . . ?
C29 O6 Na1 126.7(7) . . ?
C32 O6 Na1 127.3(8) . . ?
O6 C29 C30 108.5(9) . . ?
C29 C30 C31 104.9(9) . . ?
C32 C31 C30 106.5(11) . . ?
C31 C32 O6 111.6(12) . . ?
C29' O6' C32' 106.9(8) . . ?
C29' O6' Na1 137.6(7) . . ?
C32' O6' Na1 115.3(7) . . ?
O6' C29' C30' 105.3(8) . . ?
C29' C30' C31' 106.1(11) . . ?
C32' C31' C30' 107.6(12) . . ?
C31' C32' O6' 111.6(11) . . ?
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
C1 N2 1.372(4) . ?
C1 C2 1.386(4) . ?
C1 C6 1.425(4) . ?
C2 C3 1.396(5) . ?
C3 C4 1.391(5) . ?
C4 C5 1.401(4) . ?
C5 C6 1.388(5) . ?
C5 Na2 3.007(3) . ?
C6 N1 1.404(4) . ?
C6 Na2 2.822(3) . ?
C7 O1 1.432(5) . ?
C7 C9 1.529(5) . ?
C7 C10 1.537(5) . ?
C7 C8 1.539(6) . ?
C8 O2 1.425(4) . ?
C8 C12 1.529(6) . ?
C8 C11 1.532(4) . ?
C13 N3 1.396(4) . ?
C13 C14 1.404(5) . ?
C13 C18 1.421(4) . ?
C13 Na3' 2.835(4) . ?
C14 C15 1.396(5) . ?
C14 Na3 2.849(3) . ?
C14 Na3' 2.992(5) . ?
C15 C16 1.386(5) . ?
C16 C17 1.390(5) . ?
C17 C18 1.393(4) . ?
C18 N4 1.378(4) . ?
C19 O3 1.430(4) . ?
C19 C21 1.532(6) . ?
C19 C22 1.539(4) . ?
C19 C20 1.546(6) . ?
C20 O4 1.444(5) . ?
C20 C23 1.529(5) . ?
C20 C24 1.532(5) . ?
C25 O5 1.440(6) . ?
C25 C26 1.481(7) . ?
B1 N1 1.449(5) . ?
B1 N2 1.450(4) . ?
B1 B2 1.748(5) . ?
B1 Na1 2.954(4) . ?
B2 O2 1.502(5) . ?
B2 O1 1.516(4) . ?
B2 N3 1.554(4) . ?
B2 Na3' 2.752(6) . ?
B2 Na1 3.102(4) . ?
B2 Na3 3.179(4) . ?
B3 N4 1.451(4) . ?
B3 N3 1.454(5) . ?
B3 B4 1.750(5) . ?
B4 O3 1.484(4) . ?
B4 O4 1.500(4) . ?
B4 N1 1.589(4) . ?
B4 Na2 2.703(3) . ?
B4 Na1 3.000(4) . ?
N1 Na2 2.613(3) . ?
N1 Na1 2.913(3) . ?
N3 Na3' 2.710(7) . ?
O1 Na1 2.256(3) . ?
O2 Na3 2.272(3) . ?
O2 Na3' 2.314(4) . ?
O3 Na2 2.206(2) . ?
O4 Na1 2.269(3) . ?
Na1 O6' 2.279(8) . ?
Na1 O5 2.318(3) . ?
Na1 O6 2.327(7) . ?
Na2 O3 2.206(2) 5_556 ?
Na2 N1 2.613(3) 5_556 ?
Na2 B4 2.703(4) 5_556 ?
Na2 C6 2.822(3) 5_556 ?
Na2 C5 3.007(3) 5_556 ?
Na3 O2 2.272(3) 5_556 ?
Na3 O7 2.433(7) . ?
Na3 C14 2.849(3) 5_556 ?
Na3 B2 3.179(4) 5_556 ?
O7 C33 1.461(8) . ?
O7 C33 1.461(8) 5_556 ?
C33 C34 1.58(3) . ?
C34 C35 1.30(2) . ?
C35 C33 1.54(3) 5_556 ?
Na3' O2 2.314(4) 5_556 ?
Na3' N3 2.710(6) 5_556 ?
Na3' B2 2.752(5) 5_556 ?
Na3' C13 2.835(4) 5_556 ?
Na3' C14 2.992(5) 5_556 ?
O5 C28 1.438(5) . ?
C26 C27 1.471(8) . ?
C27 C28 1.497(6) . ?
O6 C29 1.379(10) . ?
O6 C32 1.435(11) . ?
C29 C30 1.412(12) . ?
C30 C31 1.486(15) . ?
C31 C32 1.266(17) . ?
O6' C29' 1.399(9) . ?
O6' C32' 1.418(10) . ?
C29' C30' 1.403(13) . ?
C30' C31' 1.484(16) . ?
C31' C32' 1.254(17) . ?
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
N2 C1 C2 C3 178.1(3) . . . . ?
C6 C1 C2 C3 -1.0(5) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C2 C3 C4 C5 1.6(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C3 C4 C5 Na2 -87.2(4) . . . . ?
C4 C5 C6 N1 -177.4(3) . . . . ?
Na2 C5 C6 N1 -50.9(3) . . . . ?
C4 C5 C6 C1 -1.7(5) . . . . ?
Na2 C5 C6 C1 124.9(3) . . . . ?
C4 C5 C6 Na2 -126.6(3) . . . . ?
N2 C1 C6 C5 -177.0(3) . . . . ?
C2 C1 C6 C5 2.3(5) . . . . ?
N2 C1 C6 N1 -0.3(3) . . . . ?
C2 C1 C6 N1 179.0(3) . . . . ?
N2 C1 C6 Na2 -74.3(3) . . . . ?
C2 C1 C6 Na2 105.0(3) . . . . ?
O1 C7 C8 O2 -35.3(3) . . . . ?
C9 C7 C8 O2 -153.0(3) . . . . ?
C10 C7 C8 O2 81.8(4) . . . . ?
O1 C7 C8 C12 -153.9(3) . . . . ?
C9 C7 C8 C12 88.4(4) . . . . ?
C10 C7 C8 C12 -36.8(4) . . . . ?
O1 C7 C8 C11 81.3(3) . . . . ?
C9 C7 C8 C11 -36.4(4) . . . . ?
C10 C7 C8 C11 -161.6(3) . . . . ?
N3 C13 C14 C15 -178.2(3) . . . . ?
C18 C13 C14 C15 0.0(5) . . . . ?
Na3' C13 C14 C15 -123.4(3) . . . . ?
N3 C13 C14 Na3 -51.5(4) . . . . ?
C18 C13 C14 Na3 126.7(3) . . . . ?
N3 C13 C14 Na3' -54.8(3) . . . . ?
C18 C13 C14 Na3' 123.4(3) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
Na3 C14 C15 C16 -108.5(4) . . . . ?
Na3' C14 C15 C16 -86.5(5) . . . . ?
C14 C15 C16 C17 -0.6(6) . . . . ?
C15 C16 C17 C18 1.4(5) . . . . ?
C16 C17 C18 N4 179.5(3) . . . . ?
C16 C17 C18 C13 -1.5(5) . . . . ?
N3 C13 C18 N4 -1.4(3) . . . . ?
C14 C13 C18 N4 -179.9(3) . . . . ?
Na3' C13 C18 N4 -80.1(4) . . . . ?
N3 C13 C18 C17 179.4(3) . . . . ?
C14 C13 C18 C17 0.8(5) . . . . ?
Na3' C13 C18 C17 100.7(4) . . . . ?
O3 C19 C20 O4 -31.5(3) . . . . ?
C21 C19 C20 O4 -149.0(3) . . . . ?
C22 C19 C20 O4 85.7(3) . . . . ?
O3 C19 C20 C23 86.0(3) . . . . ?
C21 C19 C20 C23 -31.6(4) . . . . ?
C22 C19 C20 C23 -156.9(3) . . . . ?
O3 C19 C20 C24 -148.8(3) . . . . ?
C21 C19 C20 C24 93.7(4) . . . . ?
C22 C19 C20 C24 -31.6(4) . . . . ?
N1 B1 B2 O2 161.1(3) . . . . ?
N2 B1 B2 O2 -28.0(5) . . . . ?
Na1 B1 B2 O2 -137.1(3) . . . . ?
N1 B1 B2 O1 -84.0(3) . . . . ?
N2 B1 B2 O1 86.9(4) . . . . ?
Na1 B1 B2 O1 -22.1(2) . . . . ?
N1 B1 B2 N3 37.2(4) . . . . ?
N2 B1 B2 N3 -151.9(3) . . . . ?
Na1 B1 B2 N3 99.0(2) . . . . ?
N1 B1 B2 Na3' 108.7(3) . . . . ?
N2 B1 B2 Na3' -80.4(4) . . . . ?
Na1 B1 B2 Na3' 170.6(2) . . . . ?
N1 B1 B2 Na1 -61.8(3) . . . . ?
N2 B1 B2 Na1 109.1(3) . . . . ?
N1 B1 B2 Na3 119.8(3) . . . . ?
N2 B1 B2 Na3 -69.3(4) . . . . ?
Na1 B1 B2 Na3 -178.36(13) . . . . ?
N4 B3 B4 O3 -26.2(5) . . . . ?
N3 B3 B4 O3 154.3(3) . . . . ?
N4 B3 B4 O4 92.8(4) . . . . ?
N3 B3 B4 O4 -86.8(4) . . . . ?
N4 B3 B4 N1 -145.8(3) . . . . ?
N3 B3 B4 N1 34.7(4) . . . . ?
N4 B3 B4 Na2 -76.5(3) . . . . ?
N3 B3 B4 Na2 104.0(3) . . . . ?
N4 B3 B4 Na1 140.9(3) . . . . ?
N3 B3 B4 Na1 -38.7(3) . . . . ?
C5 C6 N1 B1 175.9(3) . . . . ?
C1 C6 N1 B1 -0.2(3) . . . . ?
Na2 C6 N1 B1 118.9(2) . . . . ?
C5 C6 N1 B4 -8.1(5) . . . . ?
C1 C6 N1 B4 175.8(3) . . . . ?
Na2 C6 N1 B4 -65.1(3) . . . . ?
C5 C6 N1 Na2 56.9(4) . . . . ?
C1 C6 N1 Na2 -119.2(2) . . . . ?
C5 C6 N1 Na1 -100.7(4) . . . . ?
C1 C6 N1 Na1 83.2(3) . . . . ?
Na2 C6 N1 Na1 -157.59(15) . . . . ?
N2 B1 N1 C6 0.7(3) . . . . ?
B2 B1 N1 C6 173.6(3) . . . . ?
Na1 B1 N1 C6 109.9(2) . . . . ?
N2 B1 N1 B4 -175.8(2) . . . . ?
B2 B1 N1 B4 -2.8(4) . . . . ?
Na1 B1 N1 B4 -66.5(2) . . . . ?
N2 B1 N1 Na2 93.5(2) . . . . ?
B2 B1 N1 Na2 -93.6(3) . . . . ?
Na1 B1 N1 Na2 -157.26(15) . . . . ?
N2 B1 N1 Na1 -109.3(2) . . . . ?
B2 B1 N1 Na1 63.7(3) . . . . ?
O3 B4 N1 C6 28.5(4) . . . . ?
O4 B4 N1 C6 -84.6(4) . . . . ?
B3 B4 N1 C6 154.5(3) . . . . ?
Na2 B4 N1 C6 68.4(3) . . . . ?
Na1 B4 N1 C6 -109.1(3) . . . . ?
O3 B4 N1 B1 -155.9(3) . . . . ?
O4 B4 N1 B1 91.0(3) . . . . ?
B3 B4 N1 B1 -29.9(4) . . . . ?
Na2 B4 N1 B1 -116.1(3) . . . . ?
Na1 B4 N1 B1 66.4(2) . . . . ?
O3 B4 N1 Na2 -39.8(2) . . . . ?
O4 B4 N1 Na2 -152.9(3) . . . . ?
B3 B4 N1 Na2 86.2(2) . . . . ?
Na1 B4 N1 Na2 -177.51(11) . . . . ?
O3 B4 N1 Na1 137.7(2) . . . . ?
O4 B4 N1 Na1 24.6(2) . . . . ?
B3 B4 N1 Na1 -96.3(2) . . . . ?
Na2 B4 N1 Na1 177.51(11) . . . . ?
C2 C1 N2 B1 -178.5(3) . . . . ?
C6 C1 N2 B1 0.7(3) . . . . ?
N1 B1 N2 C1 -0.8(3) . . . . ?
B2 B1 N2 C1 -173.0(3) . . . . ?
Na1 B1 N2 C1 -79.6(3) . . . . ?
C14 C13 N3 B3 179.6(4) . . . . ?
C18 C13 N3 B3 1.3(3) . . . . ?
Na3' C13 N3 B3 120.4(3) . . . . ?
C14 C13 N3 B2 -0.7(6) . . . . ?
C18 C13 N3 B2 -179.0(3) . . . . ?
Na3' C13 N3 B2 -59.9(4) . . . . ?
C14 C13 N3 Na3' 59.2(4) . . . . ?
C18 C13 N3 Na3' -119.1(3) . . . . ?
N4 B3 N3 C13 -0.8(3) . . . . ?
B4 B3 N3 C13 178.9(3) . . . . ?
N4 B3 N3 B2 179.5(3) . . . . ?
B4 B3 N3 B2 -0.8(4) . . . . ?
N4 B3 N3 Na3' 89.1(3) . . . . ?
B4 B3 N3 Na3' -91.2(3) . . . . ?
O2 B2 N3 C13 17.7(4) . . . . ?
O1 B2 N3 C13 -95.7(4) . . . . ?
B1 B2 N3 C13 147.8(3) . . . . ?
Na3' B2 N3 C13 62.0(4) . . . . ?
Na1 B2 N3 C13 -140.7(3) . . . . ?
Na3 B2 N3 C13 46.2(3) . . . . ?
O2 B2 N3 B3 -162.6(3) . . . . ?
O1 B2 N3 B3 83.9(4) . . . . ?
B1 B2 N3 B3 -32.6(4) . . . . ?
Na3' B2 N3 B3 -118.3(4) . . . . ?
Na1 B2 N3 B3 38.9(3) . . . . ?
Na3 B2 N3 B3 -134.1(3) . . . . ?
O2 B2 N3 Na3' -44.3(3) . . . . ?
O1 B2 N3 Na3' -157.8(4) . . . . ?
B1 B2 N3 Na3' 85.7(3) . . . . ?
Na1 B2 N3 Na3' 157.2(3) . . . . ?
C17 C18 N4 B3 -179.9(3) . . . . ?
C13 C18 N4 B3 0.9(3) . . . . ?
N3 B3 N4 C18 -0.1(3) . . . . ?
B4 B3 N4 C18 -179.7(3) . . . . ?
C9 C7 O1 B2 147.7(3) . . . . ?
C10 C7 O1 B2 -95.2(4) . . . . ?
C8 C7 O1 B2 25.9(3) . . . . ?
C9 C7 O1 Na1 -9.2(5) . . . . ?
C10 C7 O1 Na1 107.9(3) . . . . ?
C8 C7 O1 Na1 -131.0(3) . . . . ?
O2 B2 O1 C7 -7.3(3) . . . . ?
N3 B2 O1 C7 110.1(3) . . . . ?
B1 B2 O1 C7 -133.3(3) . . . . ?
Na3' B2 O1 C7 9.7(7) . . . . ?
Na1 B2 O1 C7 -164.0(3) . . . . ?
Na3 B2 O1 C7 7.5(4) . . . . ?
O2 B2 O1 Na1 156.69(17) . . . . ?
N3 B2 O1 Na1 -85.9(3) . . . . ?
B1 B2 O1 Na1 30.7(3) . . . . ?
Na3' B2 O1 Na1 173.7(5) . . . . ?
Na3 B2 O1 Na1 171.6(2) . . . . ?
C12 C8 O2 B2 154.2(3) . . . . ?
C11 C8 O2 B2 -87.8(4) . . . . ?
C7 C8 O2 B2 31.9(3) . . . . ?
C12 C8 O2 Na3 -28.9(4) . . . . ?
C11 C8 O2 Na3 89.1(4) . . . . ?
C7 C8 O2 Na3 -151.2(2) . . . . ?
C12 C8 O2 Na3' -51.8(9) . . . . ?
C11 C8 O2 Na3' 66.2(9) . . . . ?
C7 C8 O2 Na3' -174.1(7) . . . . ?
O1 B2 O2 C8 -16.3(3) . . . . ?
N3 B2 O2 C8 -136.7(3) . . . . ?
B1 B2 O2 C8 100.7(3) . . . . ?
Na3' B2 O2 C8 171.1(2) . . . . ?
Na1 B2 O2 C8 9.1(4) . . . . ?
Na3 B2 O2 C8 177.8(3) . . . . ?
O1 B2 O2 Na3 165.98(16) . . . . ?
N3 B2 O2 Na3 45.5(3) . . . . ?
B1 B2 O2 Na3 -77.1(3) . . . . ?
Na1 B2 O2 Na3 -168.6(2) . . . . ?
O1 B2 O2 Na3' 172.7(2) . . . . ?
N3 B2 O2 Na3' 52.2(2) . . . . ?
B1 B2 O2 Na3' -70.4(3) . . . . ?
Na1 B2 O2 Na3' -161.9(3) . . . . ?
C21 C19 O3 B4 155.9(3) . . . . ?
C22 C19 O3 B4 -86.5(3) . . . . ?
C20 C19 O3 B4 33.3(3) . . . . ?
C21 C19 O3 Na2 -46.5(6) . . . . ?
C22 C19 O3 Na2 71.1(6) . . . . ?
C20 C19 O3 Na2 -169.1(4) . . . . ?
O4 B4 O3 C19 -22.1(3) . . . . ?
N1 B4 O3 C19 -141.0(2) . . . . ?
B3 B4 O3 C19 101.0(3) . . . . ?
Na2 B4 O3 C19 171.6(2) . . . . ?
Na1 B4 O3 C19 -59.0(4) . . . . ?
O4 B4 O3 Na2 166.27(18) . . . . ?
N1 B4 O3 Na2 47.4(2) . . . . ?
B3 B4 O3 Na2 -70.7(2) . . . . ?
Na1 B4 O3 Na2 129.4(3) . . . . ?
C23 C20 O4 B4 -102.4(3) . . . . ?
C24 C20 O4 B4 140.0(3) . . . . ?
C19 C20 O4 B4 18.6(3) . . . . ?
C23 C20 O4 Na1 32.8(4) . . . . ?
C24 C20 O4 Na1 -84.8(4) . . . . ?
C19 C20 O4 Na1 153.7(2) . . . . ?
O3 B4 O4 C20 0.8(3) . . . . ?
N1 B4 O4 C20 116.6(3) . . . . ?
B3 B4 O4 C20 -126.3(3) . . . . ?
Na2 B4 O4 C20 27.8(6) . . . . ?
Na1 B4 O4 C20 149.0(3) . . . . ?
O3 B4 O4 Na1 -148.22(17) . . . . ?
N1 B4 O4 Na1 -32.5(3) . . . . ?
B3 B4 O4 Na1 84.7(2) . . . . ?
Na2 B4 O4 Na1 -121.2(4) . . . . ?
C33 O7 C33 C34 -20.5(13) 5_556 . . . ?
Na3 O7 C33 C34 159.5(13) . . . . ?
O7 C33 C34 C35 23(4) . . . . ?
C33 C34 C35 C33 -16(5) . . . 5_556 ?
C26 C25 O5 C28 -2.9(6) . . . . ?
C26 C25 O5 Na1 -168.6(4) . . . . ?
O5 C25 C26 C27 -16.4(8) . . . . ?
C25 C26 C27 C28 28.4(8) . . . . ?
C25 O5 C28 C27 20.8(6) . . . . ?
Na1 O5 C28 C27 -173.6(4) . . . . ?
C26 C27 C28 O5 -30.1(7) . . . . ?
C32 O6 C29 C30 12.0(14) . . . . ?
Na1 O6 C29 C30 -155.6(10) . . . . ?
O6 C29 C30 C31 -1.7(15) . . . . ?
C29 C30 C31 C32 -11(2) . . . . ?
C30 C31 C32 O6 19(2) . . . . ?
C29 O6 C32 C31 -20(2) . . . . ?
Na1 O6 C32 C31 147.3(15) . . . . ?
C32' O6' C29' C30' -15.7(17) . . . . ?
Na1 O6' C29' C30' 169.3(11) . . . . ?
O6' C29' C30' C31' 14(2) . . . . ?
C29' C30' C31' C32' -7(2) . . . . ?
C30' C31' C32' O6' -3(2) . . . . ?
C29' O6' C32' C31' 12(2) . . . . ?
Na1 O6' C32' C31' -171.9(14) . . . . ?
