#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:52:36 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/81/1568185.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_1568185
loop_
_publ_author_name
'Prey, Sven E.'
'Herok, Christoph'
'Fantuzzi, Felipe'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Engels, Bernd'
'Wagner, Matthias'
_publ_section_title
;
 Multifaceted behavior of a doubly reduced arylborane in B-H-bond
 activation and hydroboration catalysis.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              849
_journal_page_last               860
_journal_paper_doi               10.1039/d2sc05518j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C82 H136 B4 N4 Na4 O16'
_chemical_formula_weight         1569.14
_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-2018/3
_audit_update_record
;
2022-09-15 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                108.371(3)
_cell_angle_beta                 95.677(3)
_cell_angle_gamma                90.320(3)
_cell_formula_units_Z            1
_cell_length_a                   10.2466(4)
_cell_length_b                   14.7968(6)
_cell_length_c                   15.6728(6)
_cell_measurement_reflns_used    67473
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      3.31
_cell_volume                     2242.40(16)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44204
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_min         3.414
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         8385
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0571
_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)+(0.0747P)²+1.2012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7346
_reflns_number_total             8385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05518j3.cif
_cod_data_source_block           wa2700
_cod_depositor_comments
'Adding full bibliography for 1568181--1568189.cif.'
_cod_original_cell_volume        2242.39(16)
_cod_database_code               1568185
_shelx_shelxl_version_number     2018/3
_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   0.978
_shelx_estimated_absorpt_t_max   0.988
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
Na1 Na 0.43051(10) -0.00574(6) 0.09906(5) 0.0491(2) Uani 1 1 d . . . . .
B1 B 0.4530(2) 0.20030(15) 0.20454(14) 0.0333(4) Uani 1 1 d . . . . .
B2 B 0.71325(19) 0.15050(14) 0.21053(13) 0.0281(4) Uani 1 1 d . . . . .
N1 N 0.50710(14) 0.15716(11) 0.10518(10) 0.0297(3) Uani 1 1 d . . . . .
N2 N 0.68994(15) 0.11243(11) 0.02788(10) 0.0318(3) Uani 1 1 d . . . . .
C1 C 0.55495(18) 0.28896(13) 0.25831(12) 0.0326(4) Uani 1 1 d . . . . .
C2 C 0.68770(18) 0.26324(13) 0.26095(11) 0.0302(4) Uani 1 1 d . . . . .
C3 C 0.78511(19) 0.33484(14) 0.29943(12) 0.0357(4) Uani 1 1 d . . . . .
H3 H 0.874442 0.318124 0.302419 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7542(2) 0.43060(15) 0.33366(14) 0.0423(5) Uani 1 1 d . . . . .
H4 H 0.822096 0.478428 0.358079 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6247(2) 0.45520(14) 0.33179(14) 0.0442(5) Uani 1 1 d . . . . .
H5 H 0.602900 0.520054 0.355400 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5255(2) 0.38454(14) 0.29508(14) 0.0399(4) Uani 1 1 d . . . . .
H6 H 0.436367 0.401832 0.295127 0.048 Uiso 1 1 calc R U . . .
C7 C 0.2987(2) 0.22521(16) 0.20332(16) 0.0456(5) Uani 1 1 d . . . . .
H7A H 0.245111 0.167657 0.169532 0.068 Uiso 1 1 calc R U . . .
H7B H 0.275421 0.248616 0.265488 0.068 Uiso 1 1 calc R U . . .
H7C H 0.282569 0.274381 0.174218 0.068 Uiso 1 1 calc R U . . .
C11 C 0.48356(18) 0.11762(13) 0.25156(11) 0.0315(4) Uani 1 1 d . . . . .
C12 C 0.61497(18) 0.08810(13) 0.24847(11) 0.0300(4) Uani 1 1 d . . . . .
C13 C 0.6491(2) 0.00993(14) 0.27676(12) 0.0367(4) Uani 1 1 d . . . . .
H13 H 0.736046 -0.011878 0.272886 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5580(2) -0.03679(15) 0.31063(14) 0.0458(5) Uani 1 1 d . . . . .
H14 H 0.583140 -0.090050 0.329113 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4317(2) -0.00561(16) 0.31722(14) 0.0471(5) Uani 1 1 d . . . . .
H15 H 0.370415 -0.035894 0.342098 0.057 Uiso 1 1 calc R U . . .
C16 C 0.3944(2) 0.07067(15) 0.28713(13) 0.0403(5) Uani 1 1 d . . . . .
H16 H 0.306886 0.091200 0.290815 0.048 Uiso 1 1 calc R U . . .
C17 C 0.86509(18) 0.12214(15) 0.22868(13) 0.0357(4) Uani 1 1 d . . . . .
H17A H 0.923528 0.159725 0.205825 0.054 Uiso 1 1 calc R U . . .
H17B H 0.888609 0.135549 0.293735 0.054 Uiso 1 1 calc R U . . .
H17C H 0.874140 0.054155 0.197358 0.054 Uiso 1 1 calc R U . . .
C21 C 0.64154(17) 0.13741(12) 0.10634(11) 0.0267(4) Uani 1 1 d . . . . .
C22 C 0.4522(2) 0.19105(14) 0.02995(14) 0.0392(4) Uani 1 1 d . . . . .
H22 H 0.513392 0.168904 -0.017770 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4565(3) 0.29958(17) 0.05511(18) 0.0565(6) Uani 1 1 d . . . . .
H23A H 0.419195 0.317957 0.003216 0.085 Uiso 1 1 calc R U . . .
H23B H 0.405236 0.326474 0.106238 0.085 Uiso 1 1 calc R U . . .
H23C H 0.547650 0.323950 0.072030 0.085 Uiso 1 1 calc R U . . .
C24 C 0.3185(2) 0.14552(18) -0.01495(17) 0.0547(6) Uani 1 1 d . . . . .
H24A H 0.288700 0.171244 -0.063698 0.082 Uiso 1 1 calc R U . . .
H24B H 0.325696 0.076345 -0.039968 0.082 Uiso 1 1 calc R U . . .
H24C H 0.255114 0.159706 0.029991 0.082 Uiso 1 1 calc R U . . .
C25 C 0.83214(19) 0.10668(14) 0.02525(13) 0.0353(4) Uani 1 1 d . . . . .
H25 H 0.869488 0.075451 0.069807 0.042 Uiso 1 1 calc R U . . .
C26 C 0.8601(2) 0.04723(16) -0.06966(15) 0.0480(5) Uani 1 1 d . . . . .
H26A H 0.955123 0.043000 -0.072033 0.072 Uiso 1 1 calc R U . . .
H26B H 0.820163 -0.016926 -0.084409 0.072 Uiso 1 1 calc R U . . .
H26C H 0.822834 0.077452 -0.113460 0.072 Uiso 1 1 calc R U . . .
C27 C 0.8946(2) 0.20678(15) 0.04934(15) 0.0456(5) Uani 1 1 d . . . . .
H27A H 0.989708 0.202583 0.047499 0.068 Uiso 1 1 calc R U . . .
H27B H 0.858053 0.237466 0.005721 0.068 Uiso 1 1 calc R U . . .
H27C H 0.875937 0.244488 0.110244 0.068 Uiso 1 1 calc R U . . .
Na2 Na 0.10939(8) 0.68122(6) 0.31943(6) 0.0452(2) Uani 1 1 d . . . . .
O31 O 0.22920(15) 0.53833(11) 0.35913(10) 0.0452(4) Uani 1 1 d . . . . .
O32 O 0.00863(16) 0.50414(10) 0.23196(11) 0.0496(4) Uani 1 1 d . . . . .
O33 O -0.07406(18) 0.63875(13) 0.16031(14) 0.0666(5) Uani 1 1 d . . . . .
O34 O -0.01287(15) 0.82519(11) 0.26459(10) 0.0470(4) Uani 1 1 d . . . . .
O35 O 0.19282(14) 0.86682(10) 0.40445(9) 0.0389(3) Uani 1 1 d . . . . .
O36 O 0.28511(15) 0.72329(11) 0.46536(10) 0.0472(4) Uani 1 1 d . . . . .
C31 C 0.1486(2) 0.45371(16) 0.33471(17) 0.0505(5) Uani 1 1 d . . . . .
H31A H 0.077173 0.462935 0.374447 0.061 Uiso 1 1 calc R U . . .
H31B H 0.201444 0.400494 0.342485 0.061 Uiso 1 1 calc R U . . .
C32 C 0.0920(2) 0.43033(16) 0.23912(17) 0.0511(5) Uani 1 1 d . . . . .
H32A H 0.163044 0.424777 0.199502 0.061 Uiso 1 1 calc R U . . .
H32B H 0.041450 0.368758 0.220027 0.061 Uiso 1 1 calc R U . . .
C33 C -0.0716(3) 0.47748(19) 0.1480(2) 0.0668(7) Uani 1 1 d . . . . .
H33A H -0.124745 0.418908 0.140615 0.080 Uiso 1 1 calc R U . . .
H33B H -0.016194 0.464589 0.097496 0.080 Uiso 1 1 calc R U . . .
C34 C -0.1583(3) 0.55654(18) 0.1473(2) 0.0669(8) Uani 1 1 d . . . . .
H34A H -0.213997 0.541160 0.088814 0.080 Uiso 1 1 calc R U . . .
H34B H -0.215972 0.568408 0.196439 0.080 Uiso 1 1 calc R U . . .
C35 C -0.1408(3) 0.7138(2) 0.1436(2) 0.0738(9) Uani 1 1 d . . . . .
H35A H -0.218408 0.726773 0.177960 0.089 Uiso 1 1 calc R U . . .
H35B H -0.171622 0.696838 0.078433 0.089 Uiso 1 1 calc R U . . .
C36 C -0.0526(3) 0.79918(18) 0.17113(17) 0.0561(6) Uani 1 1 d . . . . .
H36A H 0.025278 0.785947 0.137123 0.067 Uiso 1 1 calc R U . . .
H36B H -0.098655 0.852272 0.157118 0.067 Uiso 1 1 calc R U . . .
C37 C 0.0569(2) 0.91374(16) 0.29706(16) 0.0494(5) Uani 1 1 d . . . . .
H37A H 0.000154 0.964635 0.288138 0.059 Uiso 1 1 calc R U . . .
H37B H 0.134431 0.911862 0.263604 0.059 Uiso 1 1 calc R U . . .
C38 C 0.0996(2) 0.93370(16) 0.39529(16) 0.0506(5) Uani 1 1 d . . . . .
H38A H 0.138777 0.999132 0.421593 0.061 Uiso 1 1 calc R U . . .
H38B H 0.023128 0.928467 0.427701 0.061 Uiso 1 1 calc R U . . .
C39 C 0.2476(3) 0.88619(17) 0.49563(14) 0.0527(6) Uani 1 1 d . . . . .
H39A H 0.178069 0.881648 0.533860 0.063 Uiso 1 1 calc R U . . .
H39B H 0.287952 0.951444 0.519020 0.063 Uiso 1 1 calc R U . . .
C40 C 0.3488(3) 0.81507(18) 0.49837(16) 0.0560(6) Uani 1 1 d . . . . .
H40A H 0.418472 0.819435 0.460168 0.067 Uiso 1 1 calc R U . . .
H40B H 0.389599 0.827180 0.561108 0.067 Uiso 1 1 calc R U . . .
C41 C 0.3701(3) 0.65014(19) 0.47304(18) 0.0610(7) Uani 1 1 d . . . . .
H41A H 0.412850 0.666061 0.535715 0.073 Uiso 1 1 calc R U . . .
H41B H 0.439349 0.643487 0.431884 0.073 Uiso 1 1 calc R U . . .
C42 C 0.2905(3) 0.55971(18) 0.44867(17) 0.0585(7) Uani 1 1 d . . . . .
H42A H 0.347672 0.507339 0.453251 0.070 Uiso 1 1 calc R U . . .
H42B H 0.223078 0.566087 0.491054 0.070 Uiso 1 1 calc R U . . .
O51 O 0.2594(2) 0.67187(15) 0.21387(14) 0.0755(6) Uani 1 1 d . . . . .
C52 C 0.3499(9) 0.7382(5) 0.2126(7) 0.073(2) Uani 0.488(10) 1 d . U P A 1
H52A H 0.368731 0.784525 0.274054 0.087 Uiso 0.488(10) 1 calc R U P A 1
H52B H 0.314754 0.773234 0.171565 0.087 Uiso 0.488(10) 1 calc R U P A 1
C53 C 0.4650(10) 0.6958(8) 0.1838(9) 0.122(4) Uani 0.488(10) 1 d . U P A 1
H53A H 0.535255 0.712837 0.234895 0.147 Uiso 0.488(10) 1 calc R U P A 1
H53B H 0.493299 0.719626 0.135848 0.147 Uiso 0.488(10) 1 calc R U P A 1
C54 C 0.4440(12) 0.5919(7) 0.1485(9) 0.097(3) Uani 0.488(10) 1 d . U P A 1
H54A H 0.455642 0.567728 0.083332 0.117 Uiso 0.488(10) 1 calc R U P A 1
H54B H 0.506201 0.560309 0.181433 0.117 Uiso 0.488(10) 1 calc R U P A 1
C55 C 0.3209(13) 0.5762(6) 0.1621(8) 0.105(3) Uani 0.488(10) 1 d . U P A 1
H55A H 0.319454 0.531580 0.197689 0.126 Uiso 0.488(10) 1 calc R U P A 1
H55B H 0.268220 0.546423 0.103199 0.126 Uiso 0.488(10) 1 calc R U P A 1
C52' C 0.3828(11) 0.7070(11) 0.2427(8) 0.117(4) Uani 0.512(10) 1 d . U P A 2
H52C H 0.394680 0.768253 0.230876 0.140 Uiso 0.512(10) 1 calc R U P A 2
H52D H 0.400623 0.718580 0.308560 0.140 Uiso 0.512(10) 1 calc R U P A 2
C53' C 0.4648(16) 0.6449(14) 0.1993(13) 0.166(6) Uani 0.512(10) 1 d . U P A 2
H53C H 0.493190 0.600770 0.233035 0.199 Uiso 0.512(10) 1 calc R U P A 2
H53D H 0.543099 0.677179 0.187946 0.199 Uiso 0.512(10) 1 calc R U P A 2
C54' C 0.3715(13) 0.5877(10) 0.1023(9) 0.139(4) Uani 0.512(10) 1 d . U P A 2
H54C H 0.393546 0.609935 0.051938 0.166 Uiso 0.512(10) 1 calc R U P A 2
H54D H 0.379899 0.517806 0.085267 0.166 Uiso 0.512(10) 1 calc R U P A 2
C55' C 0.2549(7) 0.6128(7) 0.1252(5) 0.084(2) Uani 0.512(10) 1 d . U P A 2
H55C H 0.199970 0.554974 0.117573 0.101 Uiso 0.512(10) 1 calc R U P A 2
H55D H 0.213444 0.646191 0.084489 0.101 Uiso 0.512(10) 1 calc R U P A 2
O61 O -0.05388(17) 0.70419(15) 0.41765(12) 0.0624(5) Uani 1 1 d . . . . .
C62 C -0.0335(3) 0.6977(2) 0.50724(19) 0.0656(7) Uani 1 1 d . . . . .
H62A H 0.058398 0.716180 0.533515 0.079 Uiso 1 1 calc R U . . .
H62B H -0.052976 0.631945 0.506795 0.079 Uiso 1 1 calc R U . . .
C63 C -0.1259(3) 0.7652(3) 0.5599(2) 0.0796(9) Uani 1 1 d . . . . .
H63A H -0.079673 0.825893 0.596941 0.096 Uiso 0.31(3) 1 calc R U P B 1
H63B H -0.168989 0.737189 0.600072 0.096 Uiso 0.31(3) 1 calc R U P B 1
H63C H -0.144039 0.749709 0.614727 0.096 Uiso 0.69(3) 1 calc R U P B 2
H63D H -0.091852 0.831993 0.577537 0.096 Uiso 0.69(3) 1 calc R U P B 2
C64 C -0.234(2) 0.7819(13) 0.4811(13) 0.067(4) Uani 0.31(3) 1 d . U P B 1
H64A H -0.323392 0.759883 0.486292 0.081 Uiso 0.31(3) 1 calc R U P B 1
H64B H -0.235259 0.849849 0.484431 0.081 Uiso 0.31(3) 1 calc R U P B 1
C64' C -0.2392(8) 0.7486(11) 0.4958(6) 0.087(3) Uani 0.69(3) 1 d . U P B 2
H64C H -0.292921 0.805783 0.507855 0.105 Uiso 0.69(3) 1 calc R U P B 2
H64D H -0.293795 0.694334 0.498606 0.105 Uiso 0.69(3) 1 calc R U P B 2
C65 C -0.1862(3) 0.7252(3) 0.4004(2) 0.0727(8) Uani 1 1 d . . . . .
H65A H -0.240034 0.665167 0.374973 0.087 Uiso 0.31(3) 1 calc R U P B 1
H65B H -0.193345 0.759612 0.355313 0.087 Uiso 0.31(3) 1 calc R U P B 1
H65C H -0.235297 0.669849 0.355563 0.087 Uiso 0.69(3) 1 calc R U P B 2
H65D H -0.192758 0.780643 0.377867 0.087 Uiso 0.69(3) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Na Na 0.0362 0.0249 '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
N2 Na1 N1 123.30(6) 2_655 . ?
N2 Na1 C11 160.68(7) 2_655 . ?
N1 Na1 C11 61.73(6) . . ?
N2 Na1 C12 166.88(7) 2_655 . ?
N1 Na1 C12 64.93(5) . . ?
C11 Na1 C12 30.01(6) . . ?
N2 Na1 C16 134.71(7) 2_655 . ?
N1 Na1 C16 88.25(6) . . ?
C11 Na1 C16 29.26(6) . . ?
C12 Na1 C16 50.44(6) . . ?
N2 Na1 B1 140.69(7) 2_655 . ?
N1 Na1 B1 33.50(5) . . ?
C11 Na1 B1 33.34(6) . . ?
C12 Na1 B1 52.09(6) . . ?
C16 Na1 B1 55.60(6) . . ?
N2 Na1 C21 128.77(6) 2_655 . ?
N1 Na1 C21 28.01(5) . . ?
C11 Na1 C21 65.56(6) . . ?
C12 Na1 C21 52.77(5) . . ?
C16 Na1 C21 94.77(6) . . ?
B1 Na1 C21 51.38(5) . . ?
N2 Na1 C26 52.50(6) 2_655 2_655 ?
N1 Na1 C26 116.84(7) . 2_655 ?
C11 Na1 C26 108.18(7) . 2_655 ?
C12 Na1 C26 135.90(6) . 2_655 ?
C16 Na1 C26 85.65(6) . 2_655 ?
B1 Na1 C26 103.04(7) . 2_655 ?
C21 Na1 C26 144.47(7) . 2_655 ?
N2 Na1 Na1 71.80(5) 2_655 2_655 ?
N1 Na1 Na1 65.04(4) . 2_655 ?
C11 Na1 Na1 122.58(6) . 2_655 ?
C12 Na1 Na1 106.39(5) . 2_655 ?
C16 Na1 Na1 151.77(6) . 2_655 ?
B1 Na1 Na1 98.50(5) . 2_655 ?
C21 Na1 Na1 57.40(4) . 2_655 ?
C26 Na1 Na1 113.72(6) 2_655 2_655 ?
C1 B1 C7 115.37(16) . . ?
C1 B1 C11 106.09(15) . . ?
C7 B1 C11 110.93(17) . . ?
C1 B1 N1 104.00(14) . . ?
C7 B1 N1 115.66(16) . . ?
C11 B1 N1 103.69(14) . . ?
C1 B1 Na1 144.62(13) . . ?
C7 B1 Na1 100.01(12) . . ?
C11 B1 Na1 57.82(9) . . ?
N1 B1 Na1 57.34(8) . . ?
C17 B2 C12 109.81(15) . . ?
C17 B2 C2 113.21(15) . . ?
C12 B2 C2 107.06(14) . . ?
C17 B2 C21 122.05(14) . . ?
C12 B2 C21 102.98(13) . . ?
C2 B2 C21 100.33(13) . . ?
C21 N1 C22 115.40(15) . . ?
C21 N1 B1 115.60(13) . . ?
C22 N1 B1 119.23(15) . . ?
C21 N1 Na1 95.56(10) . . ?
C22 N1 Na1 116.18(11) . . ?
B1 N1 Na1 89.16(10) . . ?
C21 N2 C25 119.53(15) . . ?
C21 N2 Na1 119.63(12) . 2_655 ?
C25 N2 Na1 113.41(11) . 2_655 ?
C6 C1 C2 119.14(18) . . ?
C6 C1 B1 127.25(17) . . ?
C2 C1 B1 113.47(15) . . ?
C3 C2 C1 118.65(17) . . ?
C3 C2 B2 125.55(16) . . ?
C1 C2 B2 115.63(15) . . ?
C2 C3 C4 121.50(19) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 119.63(19) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.82(19) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 121.22(19) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
B1 C7 H7A 109.5 . . ?
B1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
B1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C11 C12 118.96(18) . . ?
C16 C11 B1 127.59(18) . . ?
C12 C11 B1 113.29(16) . . ?
C16 C11 Na1 89.48(11) . . ?
C12 C11 Na1 87.55(10) . . ?
B1 C11 Na1 88.84(10) . . ?
C13 C12 C11 118.64(17) . . ?
C13 C12 B2 126.00(17) . . ?
C11 C12 B2 115.36(16) . . ?
C13 C12 Na1 98.70(11) . . ?
C11 C12 Na1 62.44(9) . . ?
B2 C12 Na1 105.42(10) . . ?
C14 C13 C12 121.3(2) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.61(19) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 121.3(2) . . ?
C15 C16 Na1 100.87(14) . . ?
C11 C16 Na1 61.26(10) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
Na1 C16 H16 107.4 . . ?
B2 C17 H17A 109.5 . . ?
B2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
B2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C21 N1 116.52(15) . . ?
N2 C21 B2 130.79(16) . . ?
N1 C21 B2 112.69(14) . . ?
N2 C21 Na1 108.38(11) . . ?
N1 C21 Na1 56.43(9) . . ?
B2 C21 Na1 98.27(10) . . ?
N1 C22 C24 114.14(17) . . ?
N1 C22 C23 112.91(17) . . ?
C24 C22 C23 112.99(18) . . ?
N1 C22 H22 105.2 . . ?
C24 C22 H22 105.2 . . ?
C23 C22 H22 105.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 108.91(16) . . ?
N2 C25 C27 109.76(16) . . ?
C26 C25 C27 110.01(17) . . ?
N2 C25 H25 109.4 . . ?
C26 C25 H25 109.4 . . ?
C27 C25 H25 109.4 . . ?
C25 C26 Na1 83.97(12) . 2_655 ?
C25 C26 H26A 109.5 . . ?
Na1 C26 H26A 164.1 2_655 . ?
C25 C26 H26B 109.5 . . ?
Na1 C26 H26B 56.5 2_655 . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
Na1 C26 H26C 72.2 2_655 . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O61 Na2 O51 172.89(9) . . ?
O61 Na2 O31 98.89(6) . . ?
O51 Na2 O31 88.16(7) . . ?
O61 Na2 O36 87.43(6) . . ?
O51 Na2 O36 96.75(7) . . ?
O31 Na2 O36 61.88(5) . . ?
O61 Na2 O32 89.52(7) . . ?
O51 Na2 O32 92.92(7) . . ?
O31 Na2 O32 62.93(5) . . ?
O36 Na2 O32 123.44(6) . . ?
O61 Na2 O35 88.27(6) . . ?
O51 Na2 O35 88.80(6) . . ?
O31 Na2 O35 121.49(6) . . ?
O36 Na2 O35 60.56(5) . . ?
O32 Na2 O35 175.34(6) . . ?
O61 Na2 O34 84.51(6) . . ?
O51 Na2 O34 88.41(7) . . ?
O31 Na2 O34 175.81(6) . . ?
O36 Na2 O34 120.97(5) . . ?
O32 Na2 O34 114.87(6) . . ?
O35 Na2 O34 60.82(4) . . ?
O61 Na2 O33 93.97(7) . . ?
O51 Na2 O33 81.75(8) . . ?
O31 Na2 O33 118.76(6) . . ?
O36 Na2 O33 178.30(6) . . ?
O32 Na2 O33 57.58(5) . . ?
O35 Na2 O33 118.49(5) . . ?
O34 Na2 O33 58.29(5) . . ?
C42 O31 C31 110.82(18) . . ?
C42 O31 Na2 115.89(13) . . ?
C31 O31 Na2 113.09(13) . . ?
C32 O32 C33 111.62(18) . . ?
C32 O32 Na2 114.51(13) . . ?
C33 O32 Na2 124.58(14) . . ?
C35 O33 C34 112.8(2) . . ?
C35 O33 Na2 117.76(15) . . ?
C34 O33 Na2 113.38(15) . . ?
C37 O34 C36 112.08(17) . . ?
C37 O34 Na2 113.90(12) . . ?
C36 O34 Na2 114.20(14) . . ?
C38 O35 C39 111.95(16) . . ?
C38 O35 Na2 113.96(13) . . ?
C39 O35 Na2 114.43(13) . . ?
C41 O36 C40 112.40(18) . . ?
C41 O36 Na2 116.89(13) . . ?
C40 O36 Na2 119.49(13) . . ?
O31 C31 C32 109.47(18) . . ?
O31 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 . . ?
O31 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
O32 C32 C31 108.27(18) . . ?
O32 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
O32 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
O32 C33 C34 108.2(2) . . ?
O32 C33 H33A 110.1 . . ?
C34 C33 H33A 110.1 . . ?
O32 C33 H33B 110.1 . . ?
C34 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
O33 C34 C33 106.5(2) . . ?
O33 C34 H34A 110.4 . . ?
C33 C34 H34A 110.4 . . ?
O33 C34 H34B 110.4 . . ?
C33 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
O33 C35 C36 109.4(2) . . ?
O33 C35 H35A 109.8 . . ?
C36 C35 H35A 109.8 . . ?
O33 C35 H35B 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
O34 C36 C35 109.7(2) . . ?
O34 C36 H36A 109.7 . . ?
C35 C36 H36A 109.7 . . ?
O34 C36 H36B 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
O34 C37 C38 108.43(19) . . ?
O34 C37 H37A 110.0 . . ?
C38 C37 H37A 110.0 . . ?
O34 C37 H37B 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
O35 C38 C37 108.35(18) . . ?
O35 C38 H38A 110.0 . . ?
C37 C38 H38A 110.0 . . ?
O35 C38 H38B 110.0 . . ?
C37 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
O35 C39 C40 108.30(18) . . ?
O35 C39 H39A 110.0 . . ?
C40 C39 H39A 110.0 . . ?
O35 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
O36 C40 C39 107.5(2) . . ?
O36 C40 H40A 110.2 . . ?
C39 C40 H40A 110.2 . . ?
O36 C40 H40B 110.2 . . ?
C39 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
O36 C41 C42 108.1(2) . . ?
O36 C41 H41A 110.1 . . ?
C42 C41 H41A 110.1 . . ?
O36 C41 H41B 110.1 . . ?
C42 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
O31 C42 C41 109.4(2) . . ?
O31 C42 H42A 109.8 . . ?
C41 C42 H42A 109.8 . . ?
O31 C42 H42B 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C52' O51 C55' 108.9(5) . . ?
C52 O51 C55 102.7(5) . . ?
C52' O51 Na2 119.6(5) . . ?
C52 O51 Na2 128.7(4) . . ?
C55' O51 Na2 129.1(3) . . ?
C55 O51 Na2 122.6(4) . . ?
O51 C52 C53 110.8(7) . . ?
O51 C52 H52A 109.5 . . ?
C53 C52 H52A 109.5 . . ?
O51 C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C52 C53 C54 110.0(7) . . ?
C52 C53 H53A 109.7 . . ?
C54 C53 H53A 109.7 . . ?
C52 C53 H53B 109.7 . . ?
C54 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C55 C54 C53 104.8(7) . . ?
C55 C54 H54A 110.8 . . ?
C53 C54 H54A 110.8 . . ?
C55 C54 H54B 110.8 . . ?
C53 C54 H54B 110.8 . . ?
H54A C54 H54B 108.9 . . ?
C54 C55 O51 110.4(7) . . ?
C54 C55 H55A 109.6 . . ?
O51 C55 H55A 109.6 . . ?
C54 C55 H55B 109.6 . . ?
O51 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C53' C52' O51 108.9(11) . . ?
C53' C52' H52C 109.9 . . ?
O51 C52' H52C 109.9 . . ?
C53' C52' H52D 109.9 . . ?
O51 C52' H52D 109.9 . . ?
H52C C52' H52D 108.3 . . ?
C52' C53' C54' 101.6(10) . . ?
C52' C53' H53C 111.4 . . ?
C54' C53' H53C 111.4 . . ?
C52' C53' H53D 111.4 . . ?
C54' C53' H53D 111.4 . . ?
H53C C53' H53D 109.3 . . ?
C55' C54' C53' 100.7(9) . . ?
C55' C54' H54C 111.6 . . ?
C53' C54' H54C 111.6 . . ?
C55' C54' H54D 111.6 . . ?
C53' C54' H54D 111.6 . . ?
H54C C54' H54D 109.4 . . ?
C54' C55' O51 112.0(7) . . ?
C54' C55' H55C 109.2 . . ?
O51 C55' H55C 109.2 . . ?
C54' C55' H55D 109.2 . . ?
O51 C55' H55D 109.2 . . ?
H55C C55' H55D 107.9 . . ?
C65 O61 C62 108.6(2) . . ?
C65 O61 Na2 127.33(16) . . ?
C62 O61 Na2 124.03(16) . . ?
O61 C62 C63 105.3(2) . . ?
O61 C62 H62A 110.7 . . ?
C63 C62 H62A 110.7 . . ?
O61 C62 H62B 110.7 . . ?
C63 C62 H62B 110.7 . . ?
H62A C62 H62B 108.8 . . ?
C64' C63 C62 101.2(5) . . ?
C62 C63 C64 103.7(7) . . ?
C62 C63 H63A 111.0 . . ?
C64 C63 H63A 111.0 . . ?
C62 C63 H63B 111.0 . . ?
C64 C63 H63B 111.0 . . ?
H63A C63 H63B 109.0 . . ?
C64' C63 H63C 111.5 . . ?
C62 C63 H63C 111.5 . . ?
C64' C63 H63D 111.5 . . ?
C62 C63 H63D 111.5 . . ?
H63C C63 H63D 109.4 . . ?
C65 C64 C63 102.3(10) . . ?
C65 C64 H64A 111.3 . . ?
C63 C64 H64A 111.3 . . ?
C65 C64 H64B 111.3 . . ?
C63 C64 H64B 111.3 . . ?
H64A C64 H64B 109.2 . . ?
C63 C64' C65 105.8(5) . . ?
C63 C64' H64C 110.6 . . ?
C65 C64' H64C 110.6 . . ?
C63 C64' H64D 110.6 . . ?
C65 C64' H64D 110.6 . . ?
H64C C64' H64D 108.7 . . ?
O61 C65 C64 110.3(8) . . ?
O61 C65 C64' 103.3(5) . . ?
O61 C65 H65A 109.6 . . ?
C64 C65 H65A 109.6 . . ?
O61 C65 H65B 109.6 . . ?
C64 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
O61 C65 H65C 111.1 . . ?
C64' C65 H65C 111.1 . . ?
O61 C65 H65D 111.1 . . ?
C64' C65 H65D 111.1 . . ?
H65C C65 H65D 109.1 . . ?
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
Na1 N2 2.3423(17) 2_655 ?
Na1 N1 2.5008(17) . ?
Na1 C11 2.5143(18) . ?
Na1 C12 2.8336(19) . ?
Na1 C16 2.867(2) . ?
Na1 B1 2.970(2) . ?
Na1 C21 2.9872(19) . ?
Na1 C26 2.997(3) 2_655 ?
Na1 Na1 3.5921(17) 2_655 ?
B1 C1 1.623(3) . ?
B1 C7 1.625(3) . ?
B1 C11 1.632(3) . ?
B1 N1 1.639(2) . ?
B2 C17 1.635(3) . ?
B2 C12 1.635(3) . ?
B2 C2 1.640(3) . ?
B2 C21 1.675(2) . ?
N1 C21 1.409(2) . ?
N1 C22 1.484(2) . ?
N2 C21 1.316(2) . ?
N2 C25 1.464(2) . ?
C1 C6 1.396(3) . ?
C1 C2 1.415(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.398(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 C16 1.402(3) . ?
C11 C12 1.419(3) . ?
C12 C13 1.398(3) . ?
C13 C14 1.398(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 C24 1.526(3) . ?
C22 C23 1.527(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.527(3) . ?
C25 C27 1.528(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Na2 O61 2.3388(17) . ?
Na2 O51 2.3408(19) . ?
Na2 O31 2.6592(16) . ?
Na2 O36 2.6713(17) . ?
Na2 O32 2.6902(17) . ?
Na2 O35 2.7368(16) . ?
Na2 O34 2.7959(18) . ?
Na2 O33 2.867(2) . ?
O31 C42 1.417(3) . ?
O31 C31 1.421(3) . ?
O32 C32 1.416(3) . ?
O32 C33 1.421(3) . ?
O33 C35 1.387(3) . ?
O33 C34 1.436(3) . ?
O34 C37 1.409(3) . ?
O34 C36 1.409(3) . ?
O35 C38 1.409(3) . ?
O35 C39 1.422(2) . ?
O36 C41 1.420(3) . ?
O36 C40 1.421(3) . ?
C31 C32 1.483(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.475(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.471(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.492(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.489(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.485(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
O51 C52' 1.344(11) . ?
O51 C52 1.353(7) . ?
O51 C55' 1.385(6) . ?
O51 C55 1.565(10) . ?
C52 C53 1.387(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.468(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.331(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C52' C53' 1.319(19) . ?
C52' H52C 0.9900 . ?
C52' H52D 0.9900 . ?
C53' C54' 1.683(19) . ?
C53' H53C 0.9900 . ?
C53' H53D 0.9900 . ?
C54' C55' 1.303(12) . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
C55' H55C 0.9900 . ?
C55' H55D 0.9900 . ?
O61 C65 1.412(3) . ?
O61 C62 1.432(3) . ?
C62 C63 1.490(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64' 1.425(11) . ?
C63 C64 1.656(19) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 H63C 0.9900 . ?
C63 H63D 0.9900 . ?
C64 C65 1.415(19) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64' C65 1.578(9) . ?
C64' H64C 0.9900 . ?
C64' H64D 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 H65C 0.9900 . ?
C65 H65D 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
C1 B1 N1 C21 51.20(19) . . . . ?
C7 B1 N1 C21 178.76(16) . . . . ?
C11 B1 N1 C21 -59.58(18) . . . . ?
Na1 B1 N1 C21 -95.76(13) . . . . ?
C1 B1 N1 C22 -93.21(18) . . . . ?
C7 B1 N1 C22 34.4(2) . . . . ?
C11 B1 N1 C22 156.01(15) . . . . ?
Na1 B1 N1 C22 119.83(15) . . . . ?
C1 B1 N1 Na1 146.96(12) . . . . ?
C7 B1 N1 Na1 -85.47(16) . . . . ?
C11 B1 N1 Na1 36.18(12) . . . . ?
C7 B1 C1 C6 -6.9(3) . . . . ?
C11 B1 C1 C6 -130.2(2) . . . . ?
N1 B1 C1 C6 120.8(2) . . . . ?
Na1 B1 C1 C6 173.27(17) . . . . ?
C7 B1 C1 C2 177.47(17) . . . . ?
C11 B1 C1 C2 54.2(2) . . . . ?
N1 B1 C1 C2 -54.79(19) . . . . ?
Na1 B1 C1 C2 -2.3(3) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
B1 C1 C2 C3 175.23(16) . . . . ?
C6 C1 C2 B2 -176.31(17) . . . . ?
B1 C1 C2 B2 -0.3(2) . . . . ?
C17 B2 C2 C3 13.4(2) . . . . ?
C12 B2 C2 C3 134.57(18) . . . . ?
C21 B2 C2 C3 -118.29(18) . . . . ?
C17 B2 C2 C1 -171.41(15) . . . . ?
C12 B2 C2 C1 -50.25(19) . . . . ?
C21 B2 C2 C1 56.90(18) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
B2 C2 C3 C4 174.00(17) . . . . ?
C2 C3 C4 C5 1.7(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C2 C1 C6 C5 1.9(3) . . . . ?
B1 C1 C6 C5 -173.44(19) . . . . ?
C4 C5 C6 C1 -1.3(3) . . . . ?
C1 B1 C11 C16 126.36(19) . . . . ?
C7 B1 C11 C16 0.4(3) . . . . ?
N1 B1 C11 C16 -124.41(18) . . . . ?
Na1 B1 C11 C16 -88.45(18) . . . . ?
C1 B1 C11 C12 -58.36(19) . . . . ?
C7 B1 C11 C12 175.64(15) . . . . ?
N1 B1 C11 C12 50.87(18) . . . . ?
Na1 B1 C11 C12 86.83(13) . . . . ?
C1 B1 C11 Na1 -145.19(12) . . . . ?
C7 B1 C11 Na1 88.81(15) . . . . ?
N1 B1 C11 Na1 -35.96(12) . . . . ?
C16 C11 C12 C13 3.3(2) . . . . ?
B1 C11 C12 C13 -172.48(16) . . . . ?
Na1 C11 C12 C13 -84.79(15) . . . . ?
C16 C11 C12 B2 -177.10(15) . . . . ?
B1 C11 C12 B2 7.2(2) . . . . ?
Na1 C11 C12 B2 94.85(13) . . . . ?
C16 C11 C12 Na1 88.04(16) . . . . ?
B1 C11 C12 Na1 -87.68(13) . . . . ?
C17 B2 C12 C13 -11.1(2) . . . . ?
C2 B2 C12 C13 -134.41(17) . . . . ?
C21 B2 C12 C13 120.32(18) . . . . ?
C17 B2 C12 C11 169.26(14) . . . . ?
C2 B2 C12 C11 45.97(19) . . . . ?
C21 B2 C12 C11 -59.30(18) . . . . ?
C17 B2 C12 Na1 -124.35(12) . . . . ?
C2 B2 C12 Na1 112.37(12) . . . . ?
C21 B2 C12 Na1 7.10(14) . . . . ?
C11 C12 C13 C14 -2.3(3) . . . . ?
B2 C12 C13 C14 178.11(17) . . . . ?
Na1 C12 C13 C14 -65.56(19) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C13 C14 C15 C16 2.1(3) . . . . ?
C14 C15 C16 C11 -1.1(3) . . . . ?
C14 C15 C16 Na1 61.8(2) . . . . ?
C12 C11 C16 C15 -1.6(3) . . . . ?
B1 C11 C16 C15 173.43(18) . . . . ?
Na1 C11 C16 C15 85.29(19) . . . . ?
C12 C11 C16 Na1 -86.91(15) . . . . ?
B1 C11 C16 Na1 88.14(17) . . . . ?
C25 N2 C21 N1 169.62(15) . . . . ?
Na1 N2 C21 N1 -42.44(19) 2_655 . . . ?
C25 N2 C21 B2 -10.3(3) . . . . ?
Na1 N2 C21 B2 137.66(15) 2_655 . . . ?
C25 N2 C21 Na1 -129.42(14) . . . . ?
Na1 N2 C21 Na1 18.52(15) 2_655 . . . ?
C22 N1 C21 N2 -27.2(2) . . . . ?
B1 N1 C21 N2 -172.99(15) . . . . ?
Na1 N1 C21 N2 95.27(14) . . . . ?
C22 N1 C21 B2 152.71(15) . . . . ?
B1 N1 C21 B2 6.9(2) . . . . ?
Na1 N1 C21 B2 -84.82(13) . . . . ?
C22 N1 C21 Na1 -122.48(15) . . . . ?
B1 N1 C21 Na1 91.74(13) . . . . ?
C17 B2 C21 N2 -6.0(3) . . . . ?
C12 B2 C21 N2 -129.67(19) . . . . ?
C2 B2 C21 N2 119.96(19) . . . . ?
C17 B2 C21 N1 174.12(16) . . . . ?
C12 B2 C21 N1 50.43(17) . . . . ?
C2 B2 C21 N1 -59.94(17) . . . . ?
C17 B2 C21 Na1 117.14(16) . . . . ?
C12 B2 C21 Na1 -6.56(13) . . . . ?
C2 B2 C21 Na1 -116.93(11) . . . . ?
C21 N1 C22 C24 136.53(19) . . . . ?
B1 N1 C22 C24 -79.0(2) . . . . ?
Na1 N1 C22 C24 25.9(2) . . . . ?
C21 N1 C22 C23 -92.6(2) . . . . ?
B1 N1 C22 C23 51.8(2) . . . . ?
Na1 N1 C22 C23 156.70(16) . . . . ?
C21 N2 C25 C26 161.96(17) . . . . ?
Na1 N2 C25 C26 12.14(19) 2_655 . . . ?
C21 N2 C25 C27 -77.5(2) . . . . ?
Na1 N2 C25 C27 132.64(14) 2_655 . . . ?
N2 C25 C26 Na1 -8.73(14) . . . 2_655 ?
C27 C25 C26 Na1 -129.06(15) . . . 2_655 ?
C42 O31 C31 C32 -176.79(18) . . . . ?
Na2 O31 C31 C32 51.2(2) . . . . ?
C33 O32 C32 C31 -166.9(2) . . . . ?
Na2 O32 C32 C31 44.7(2) . . . . ?
O31 C31 C32 O32 -64.2(2) . . . . ?
C32 O32 C33 C34 178.0(2) . . . . ?
Na2 O32 C33 C34 -37.3(3) . . . . ?
C35 O33 C34 C33 168.2(3) . . . . ?
Na2 O33 C34 C33 -54.8(3) . . . . ?
O32 C33 C34 O33 58.4(3) . . . . ?
C34 O33 C35 C36 171.8(3) . . . . ?
Na2 O33 C35 C36 36.8(3) . . . . ?
C37 O34 C36 C35 -171.8(2) . . . . ?
Na2 O34 C36 C35 56.7(3) . . . . ?
O33 C35 C36 O34 -61.6(3) . . . . ?
C36 O34 C37 C38 -177.8(2) . . . . ?
Na2 O34 C37 C38 -46.2(2) . . . . ?
C39 O35 C38 C37 174.6(2) . . . . ?
Na2 O35 C38 C37 -53.5(2) . . . . ?
O34 C37 C38 O35 67.0(2) . . . . ?
C38 O35 C39 C40 -177.5(2) . . . . ?
Na2 O35 C39 C40 50.9(2) . . . . ?
C41 O36 C40 C39 -174.3(2) . . . . ?
Na2 O36 C40 C39 43.0(2) . . . . ?
O35 C39 C40 O36 -60.5(3) . . . . ?
C40 O36 C41 C42 172.5(2) . . . . ?
Na2 O36 C41 C42 -43.8(2) . . . . ?
C31 O31 C42 C41 -178.04(19) . . . . ?
Na2 O31 C42 C41 -47.4(2) . . . . ?
O36 C41 C42 O31 59.2(3) . . . . ?
C55 O51 C52 C53 -11.4(11) . . . . ?
Na2 O51 C52 C53 141.3(8) . . . . ?
O51 C52 C53 C54 10.1(15) . . . . ?
C52 C53 C54 C55 -3.2(16) . . . . ?
C53 C54 C55 O51 -3.8(14) . . . . ?
C52 O51 C55 C54 9.6(12) . . . . ?
Na2 O51 C55 C54 -145.3(8) . . . . ?
C55' O51 C52' C53' -29.2(15) . . . . ?
Na2 O51 C52' C53' 134.8(11) . . . . ?
O51 C52' C53' C54' 26.8(17) . . . . ?
C52' C53' C54' C55' -16.4(17) . . . . ?
C53' C54' C55' O51 0.0(14) . . . . ?
C52' O51 C55' C54' 16.7(14) . . . . ?
Na2 O51 C55' C54' -145.3(9) . . . . ?
C65 O61 C62 C63 -31.1(3) . . . . ?
Na2 O61 C62 C63 149.5(2) . . . . ?
O61 C62 C63 C64' 40.3(7) . . . . ?
O61 C62 C63 C64 18.7(10) . . . . ?
C62 C63 C64 C65 -0.9(15) . . . . ?
C62 C63 C64' C65 -33.7(10) . . . . ?
C62 O61 C65 C64 32.1(11) . . . . ?
Na2 O61 C65 C64 -148.5(10) . . . . ?
C62 O61 C65 C64' 9.5(7) . . . . ?
Na2 O61 C65 C64' -171.2(6) . . . . ?
C63 C64 C65 O61 -17.9(15) . . . . ?
C63 C64' C65 O61 16.3(11) . . . . ?
