#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:45:07 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263747 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706642.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_7706642
loop_
_publ_author_name
'Jakubowski, Rafał'
'Pecyna, Jacek'
'Ali, Muhammad O.'
'Pietrzak, Anna'
'Friedli, Andrienne C.'
'Kaszyński, Piotr'
_publ_section_title
;
 Polar derivatives of
 [closo-1-CB₉H₁₀]⁻ and
 [closo-1-CB₁₁H₁₂]⁻ anions as high
 Δε additives to a nematic host: a comparison of the
 CH₂CH₂ and COO linking groups.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3671
_journal_page_last               3681
_journal_paper_doi               10.1039/d1dt00211b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C22 H38 B9 N O2'
_chemical_formula_sum            'C22 H38 B9 N O2'
_chemical_formula_weight         445.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-07 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.1360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.8163(3)
_cell_length_b                   12.2163(2)
_cell_length_c                   18.5121(2)
_cell_measurement_reflns_used    38809
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      79.1770
_cell_measurement_theta_min      3.7900
_cell_volume                     5265.67(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(11)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11791
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.499
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_min         3.797
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: AcOEt/i-octane solution'
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         11791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0456
_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)+(0.0255P)²+4.6311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10471
_reflns_number_total             11791
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00211b2.cif
_cod_data_source_block           1A_7_b
_cod_depositor_comments
'Adding full bibliography for 7706642--7706645.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706642
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.702
_oxdiff_exptl_absorpt_empirical_full_max 1.463
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O1 O 1.04331(8) 0.13167(15) 0.35976(11) 0.0372(5) Uani 1 1 d . . . . .
B1 B 0.67059(12) 0.1604(2) 0.38587(17) 0.0283(6) Uani 1 1 d . . . . .
H1 H 0.677444 0.071689 0.382153 0.034 Uiso 1 1 calc R U . . .
N1 N 0.51552(8) 0.34880(15) 0.37081(11) 0.0244(4) Uani 1 1 d . . . . .
C1 C 0.72380(11) 0.24537(19) 0.40067(14) 0.0262(5) Uani 1 1 d . . . . .
O2 O 0.35659(7) 0.48261(14) 0.36729(10) 0.0314(4) Uani 1 1 d . . . . .
B2 B 0.68790(13) 0.2538(2) 0.46525(17) 0.0293(6) Uani 1 1 d . . . . .
H2 H 0.708083 0.238357 0.523460 0.035 Uiso 1 1 calc R U . . .
N2 N 0.01880(9) 0.32046(15) 0.13522(11) 0.0250(4) Uani 1 1 d . . . . .
C2 C 0.78651(11) 0.2161(2) 0.41091(14) 0.0283(5) Uani 1 1 d . . . . .
H2A H 0.789631 0.140665 0.395951 0.034 Uiso 1 1 calc R U . . .
H2B H 0.804273 0.221441 0.462982 0.034 Uiso 1 1 calc R U . . .
O3 O 0.55426(8) 0.19891(15) 0.11850(11) 0.0359(4) Uani 1 1 d . . . . .
B3 B 0.69765(13) 0.3663(2) 0.40269(16) 0.0272(6) Uani 1 1 d . . . . .
H3 H 0.725363 0.439175 0.411981 0.033 Uiso 1 1 calc R U . . .
C3 C 0.81953(11) 0.2887(2) 0.36723(17) 0.0348(6) Uani 1 1 d . . . . .
H3A H 0.798235 0.292686 0.316516 0.042 Uiso 1 1 calc R U . . .
H3B H 0.821452 0.362131 0.387573 0.042 Uiso 1 1 calc R U . . .
C4 C 0.87989(11) 0.25039(19) 0.36723(14) 0.0266(5) Uani 1 1 d . . . . .
O4 O -0.15087(7) 0.40162(14) 0.11655(10) 0.0304(4) Uani 1 1 d . . . . .
B4 B 0.68033(13) 0.2719(2) 0.32324(16) 0.0267(6) Uani 1 1 d . . . . .
H4 H 0.694683 0.270489 0.270515 0.032 Uiso 1 1 calc R U . . .
C5 C 0.88986(11) 0.1468(2) 0.34099(14) 0.0289(5) Uani 1 1 d . . . . .
H5 H 0.858726 0.100951 0.323992 0.035 Uiso 1 1 calc R U . . .
B5 B 0.63378(13) 0.3585(2) 0.44088(16) 0.0284(6) Uani 1 1 d . . . . .
H5A H 0.626555 0.418142 0.482486 0.034 Uiso 1 1 calc R U . . .
C6 C 0.94387(11) 0.1104(2) 0.33937(15) 0.0312(6) Uani 1 1 d . . . . .
H6 H 0.948779 0.040894 0.321193 0.037 Uiso 1 1 calc R U . . .
B6 B 0.62862(13) 0.3711(2) 0.33980(16) 0.0272(6) Uani 1 1 d . . . . .
H6A H 0.617406 0.441135 0.302184 0.033 Uiso 1 1 calc R U . . .
C7 C 0.99130(11) 0.1761(2) 0.36456(14) 0.0278(5) Uani 1 1 d . . . . .
B7 B 0.60868(13) 0.2254(2) 0.32752(16) 0.0260(6) Uani 1 1 d . . . . .
H7 H 0.581988 0.181347 0.280818 0.031 Uiso 1 1 calc R U . . .
C8 C 0.98356(11) 0.2794(2) 0.39120(14) 0.0291(5) Uani 1 1 d . . . . .
H8 H 1.014999 0.324451 0.408368 0.035 Uiso 1 1 calc R U . . .
B8 B 0.61429(13) 0.2119(2) 0.42820(16) 0.0281(6) Uani 1 1 d . . . . .
H8A H 0.591889 0.156868 0.459821 0.034 Uiso 1 1 calc R U . . .
C9 C 0.92791(12) 0.3156(2) 0.39212(14) 0.0306(6) Uani 1 1 d . . . . .
H9 H 0.922936 0.385368 0.409898 0.037 Uiso 1 1 calc R U . . .
B9 B 0.57755(13) 0.3130(2) 0.37720(16) 0.0267(6) Uani 1 1 d . . . . .
C10 C 1.09355(11) 0.1942(2) 0.38759(16) 0.0379(6) Uani 1 1 d . . . . .
H10A H 1.126936 0.151844 0.384656 0.057 Uiso 1 1 calc R U . . .
H10B H 1.094673 0.213421 0.438167 0.057 Uiso 1 1 calc R U . . .
H10C H 1.092957 0.259693 0.358745 0.057 Uiso 1 1 calc R U . . .
B10 B 0.19748(13) 0.2577(2) 0.22167(17) 0.0282(6) Uani 1 1 d . . . . .
H10 H 0.221306 0.250382 0.279197 0.034 Uiso 1 1 calc R U . . .
C11 C 0.48113(11) 0.3731(2) 0.30544(14) 0.0284(5) Uani 1 1 d . . . . .
H11 H 0.494480 0.360011 0.262500 0.034 Uiso 1 1 calc R U . . .
B11 B 0.19848(12) 0.3647(2) 0.15205(16) 0.0269(6) Uani 1 1 d . . . . .
H11A H 0.223114 0.441336 0.155263 0.032 Uiso 1 1 calc R U . . .
C12 C 0.42711(11) 0.4165(2) 0.29933(14) 0.0300(6) Uani 1 1 d . . . . .
H12 H 0.404327 0.432048 0.253187 0.036 Uiso 1 1 calc R U . . .
B12 B 0.18130(13) 0.2624(2) 0.07794(17) 0.0289(6) Uani 1 1 d . . . . .
H12A H 0.192371 0.258546 0.023222 0.035 Uiso 1 1 calc R U . . .
C13 C 0.40705(11) 0.43695(19) 0.36376(15) 0.0278(5) Uani 1 1 d . . . . .
B13 B 0.18001(13) 0.1549(2) 0.14739(17) 0.0304(6) Uani 1 1 d . . . . .
H13 H 0.190242 0.067115 0.147032 0.036 Uiso 1 1 calc R U . . .
C14 C 0.44198(11) 0.4083(2) 0.43127(14) 0.0285(5) Uani 1 1 d . . . . .
H14 H 0.429130 0.418308 0.474905 0.034 Uiso 1 1 calc R U . . .
B14 B 0.13865(13) 0.3525(2) 0.19772(16) 0.0271(6) Uani 1 1 d . . . . .
H14A H 0.131358 0.414318 0.237978 0.033 Uiso 1 1 calc R U . . .
C15 C 0.49516(10) 0.36550(19) 0.43305(14) 0.0261(5) Uani 1 1 d . . . . .
H15 H 0.518231 0.347144 0.478469 0.031 Uiso 1 1 calc R U . . .
B15 B 0.12509(13) 0.2036(2) 0.19357(17) 0.0292(6) Uani 1 1 d . . . . .
H15A H 0.107231 0.149015 0.230325 0.035 Uiso 1 1 calc R U . . .
C16 C 0.31805(11) 0.5154(2) 0.29946(15) 0.0340(6) Uani 1 1 d . . . . .
H16A H 0.303988 0.451531 0.269996 0.041 Uiso 1 1 calc R U . . .
H16B H 0.337864 0.562373 0.270725 0.041 Uiso 1 1 calc R U . . .
B16 B 0.11371(13) 0.2072(2) 0.09204(16) 0.0277(6) Uani 1 1 d . . . . .
H16 H 0.086951 0.155559 0.049619 0.033 Uiso 1 1 calc R U . . .
C17 C 0.26836(11) 0.5766(2) 0.32091(16) 0.0362(6) Uani 1 1 d . . . . .
H17A H 0.283043 0.643323 0.346493 0.043 Uiso 1 1 calc R U . . .
H17B H 0.241300 0.597484 0.276205 0.043 Uiso 1 1 calc R U . . .
B17 B 0.12751(13) 0.3573(2) 0.09551(16) 0.0274(6) Uani 1 1 d . . . . .
H17 H 0.111566 0.422878 0.055781 0.033 Uiso 1 1 calc R U . . .
C18 C 0.23653(11) 0.5117(2) 0.36989(16) 0.0348(6) Uani 1 1 d . . . . .
H18A H 0.261759 0.500231 0.417718 0.042 Uiso 1 1 calc R U . . .
H18B H 0.226311 0.440510 0.347825 0.042 Uiso 1 1 calc R U . . .
B18 B 0.08201(13) 0.2951(2) 0.14096(16) 0.0266(6) Uani 1 1 d . . . . .
C19 C 0.18201(11) 0.5702(2) 0.38063(16) 0.0334(6) Uani 1 1 d . . . . .
H19A H 0.192423 0.640543 0.403898 0.040 Uiso 1 1 calc R U . . .
H19B H 0.157365 0.583601 0.332654 0.040 Uiso 1 1 calc R U . . .
C20 C 0.14887(12) 0.5048(2) 0.42767(16) 0.0381(6) Uani 1 1 d . . . . .
H20A H 0.172027 0.499410 0.477337 0.046 Uiso 1 1 calc R U . . .
H20B H 0.143165 0.431212 0.407849 0.046 Uiso 1 1 calc R U . . .
C21 C 0.09075(13) 0.5525(2) 0.43202(17) 0.0405(7) Uani 1 1 d . . . . .
H21A H 0.075094 0.510775 0.467782 0.049 Uiso 1 1 calc R U . . .
H21B H 0.096236 0.627111 0.450035 0.049 Uiso 1 1 calc R U . . .
C22 C 0.04755(13) 0.5529(2) 0.35959(19) 0.0456(8) Uani 1 1 d . . . . .
H22A H 0.010690 0.574484 0.367956 0.068 Uiso 1 1 calc R U . . .
H22B H 0.044883 0.480798 0.338481 0.068 Uiso 1 1 calc R U . . .
H22C H 0.059598 0.603588 0.326243 0.068 Uiso 1 1 calc R U . . .
C23 C 0.22888(11) 0.2473(2) 0.15280(14) 0.0278(5) Uani 1 1 d . . . . .
C24 C 0.29240(11) 0.2280(2) 0.15937(15) 0.0306(6) Uani 1 1 d . . . . .
H24A H 0.299312 0.149735 0.158927 0.037 Uiso 1 1 calc R U . . .
H24B H 0.312885 0.256184 0.206558 0.037 Uiso 1 1 calc R U . . .
C25 C 0.31669(11) 0.2813(2) 0.09787(16) 0.0350(6) Uani 1 1 d . . . . .
H25A H 0.296992 0.251497 0.050757 0.042 Uiso 1 1 calc R U . . .
H25B H 0.308868 0.359204 0.097401 0.042 Uiso 1 1 calc R U . . .
C26 C 0.38048(11) 0.2643(2) 0.10589(14) 0.0289(6) Uani 1 1 d . . . . .
C27 C 0.41751(11) 0.3500(2) 0.10038(14) 0.0295(6) Uani 1 1 d . . . . .
H27 H 0.402884 0.420736 0.093388 0.035 Uiso 1 1 calc R U . . .
C28 C 0.47622(11) 0.3331(2) 0.10505(14) 0.0311(6) Uani 1 1 d . . . . .
H28 H 0.500247 0.391743 0.100824 0.037 Uiso 1 1 calc R U . . .
C29 C 0.49832(11) 0.2272(2) 0.11613(14) 0.0286(6) Uani 1 1 d . . . . .
C30 C 0.46169(12) 0.1417(2) 0.12279(16) 0.0359(6) Uani 1 1 d . . . . .
H30 H 0.476308 0.071182 0.131342 0.043 Uiso 1 1 calc R U . . .
C31 C 0.40408(12) 0.1596(2) 0.11694(16) 0.0354(6) Uani 1 1 d . . . . .
H31 H 0.380168 0.100552 0.120421 0.043 Uiso 1 1 calc R U . . .
C32 C 0.59507(11) 0.2856(2) 0.12558(16) 0.0363(6) Uani 1 1 d . . . . .
H32A H 0.632773 0.255611 0.128760 0.054 Uiso 1 1 calc R U . . .
H32B H 0.594260 0.326848 0.169481 0.054 Uiso 1 1 calc R U . . .
H32C H 0.585678 0.332716 0.083257 0.054 Uiso 1 1 calc R U . . .
C33 C -0.01552(11) 0.3472(2) 0.06962(14) 0.0278(5) Uani 1 1 d . . . . .
H33 H -0.000122 0.347348 0.027426 0.033 Uiso 1 1 calc R U . . .
C34 C -0.07177(11) 0.3740(2) 0.06338(14) 0.0281(5) Uani 1 1 d . . . . .
H34 H -0.094393 0.391449 0.017485 0.034 Uiso 1 1 calc R U . . .
C35 C -0.09534(10) 0.37514(19) 0.12653(14) 0.0261(5) Uani 1 1 d . . . . .
C36 C -0.06017(11) 0.3480(2) 0.19424(14) 0.0283(5) Uani 1 1 d . . . . .
H36 H -0.074478 0.348096 0.237277 0.034 Uiso 1 1 calc R U . . .
C37 C -0.00397(11) 0.3211(2) 0.19601(14) 0.0294(6) Uani 1 1 d . . . . .
H37 H 0.019452 0.302556 0.241149 0.035 Uiso 1 1 calc R U . . .
C38 C -0.17626(11) 0.4081(2) 0.18123(15) 0.0333(6) Uani 1 1 d . . . . .
H38A H -0.158209 0.466011 0.213814 0.040 Uiso 1 1 calc R U . . .
H38B H -0.170895 0.339476 0.208214 0.040 Uiso 1 1 calc R U . . .
C39 C -0.23971(11) 0.4315(2) 0.15469(15) 0.0317(6) Uani 1 1 d . . . . .
H39A H -0.257367 0.436686 0.197250 0.038 Uiso 1 1 calc R U . . .
H39B H -0.257338 0.370486 0.124804 0.038 Uiso 1 1 calc R U . . .
C40 C -0.25219(12) 0.5360(2) 0.10975(16) 0.0344(6) Uani 1 1 d . . . . .
H40A H -0.233344 0.532288 0.068181 0.041 Uiso 1 1 calc R U . . .
H40B H -0.236116 0.597607 0.140225 0.041 Uiso 1 1 calc R U . . .
C41 C -0.31630(11) 0.5554(2) 0.08094(15) 0.0350(6) Uani 1 1 d . . . . .
H41A H -0.321108 0.620000 0.049757 0.042 Uiso 1 1 calc R U . . .
H41B H -0.332055 0.493712 0.050331 0.042 Uiso 1 1 calc R U . . .
C42 C -0.35080(11) 0.5707(2) 0.14071(15) 0.0325(6) Uani 1 1 d . . . . .
H42A H -0.334475 0.630924 0.172439 0.039 Uiso 1 1 calc R U . . .
H42B H -0.347469 0.505098 0.170799 0.039 Uiso 1 1 calc R U . . .
C43 C -0.41411(12) 0.5940(2) 0.10989(17) 0.0367(6) Uani 1 1 d . . . . .
H43A H -0.417675 0.663359 0.083797 0.044 Uiso 1 1 calc R U . . .
H43B H -0.429602 0.537408 0.074546 0.044 Uiso 1 1 calc R U . . .
C44 C -0.44928(12) 0.5985(2) 0.16952(18) 0.0420(7) Uani 1 1 d . . . . .
H44A H -0.488615 0.614276 0.147316 0.063 Uiso 1 1 calc R U . . .
H44B H -0.434406 0.654889 0.204453 0.063 Uiso 1 1 calc R U . . .
H44C H -0.447035 0.529238 0.194438 0.063 Uiso 1 1 calc R U . . .
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'
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
C7 O1 C10 117.8(2) . . ?
C1 B1 B8 109.3(2) . . ?
C1 B1 B7 109.2(2) . . ?
B8 B1 B7 61.39(16) . . ?
C1 B1 B4 55.36(15) . . ?
B8 B1 B4 102.72(19) . . ?
B7 B1 B4 59.63(16) . . ?
C1 B1 B2 55.22(16) . . ?
B8 B1 B2 59.87(16) . . ?
B7 B1 B2 102.81(19) . . ?
B4 B1 B2 90.44(18) . . ?
C1 B1 H1 121.5 . . ?
B8 B1 H1 120.3 . . ?
B7 B1 H1 120.4 . . ?
B4 B1 H1 130.6 . . ?
B2 B1 H1 130.6 . . ?
C11 N1 C15 118.2(2) . . ?
C11 N1 B9 122.1(2) . . ?
C15 N1 B9 119.5(2) . . ?
C2 C1 B3 126.4(2) . . ?
C2 C1 B2 126.0(2) . . ?
B3 C1 B2 69.87(18) . . ?
C2 C1 B4 126.3(2) . . ?
B3 C1 B4 69.95(17) . . ?
B2 C1 B4 107.7(2) . . ?
C2 C1 B1 126.1(2) . . ?
B3 C1 B1 107.5(2) . . ?
B2 C1 B1 69.37(18) . . ?
B4 C1 B1 69.19(18) . . ?
C13 O2 C16 119.0(2) . . ?
C1 B2 B5 108.8(2) . . ?
C1 B2 B8 108.8(2) . . ?
B5 B2 B8 61.54(16) . . ?
C1 B2 B1 55.42(16) . . ?
B5 B2 B1 102.2(2) . . ?
B8 B2 B1 59.12(16) . . ?
C1 B2 B3 54.92(15) . . ?
B5 B2 B3 59.46(16) . . ?
B8 B2 B3 102.2(2) . . ?
B1 B2 B3 89.85(18) . . ?
C1 B2 H2 121.7 . . ?
B5 B2 H2 120.5 . . ?
B8 B2 H2 120.7 . . ?
B1 B2 H2 131.0 . . ?
B3 B2 H2 131.0 . . ?
C37 N2 C33 118.3(2) . . ?
C37 N2 B18 120.6(2) . . ?
C33 N2 B18 121.0(2) . . ?
C1 C2 C3 113.8(2) . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C29 O3 C32 117.1(2) . . ?
C1 B3 B6 108.7(2) . . ?
C1 B3 B5 108.8(2) . . ?
B6 B3 B5 61.78(16) . . ?
C1 B3 B2 55.21(15) . . ?
B6 B3 B2 102.21(19) . . ?
B5 B3 B2 59.20(16) . . ?
C1 B3 B4 55.23(15) . . ?
B6 B3 B4 59.06(16) . . ?
B5 B3 B4 102.3(2) . . ?
B2 B3 B4 89.87(18) . . ?
C1 B3 H3 121.7 . . ?
B6 B3 H3 120.7 . . ?
B5 B3 H3 120.5 . . ?
B2 B3 H3 131.0 . . ?
B4 B3 H3 131.0 . . ?
C4 C3 C2 114.6(2) . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C9 C4 C5 116.6(2) . . ?
C9 C4 C3 122.6(2) . . ?
C5 C4 C3 120.9(2) . . ?
C35 O4 C38 118.1(2) . . ?
C1 B4 B6 108.5(2) . . ?
C1 B4 B7 109.4(2) . . ?
B6 B4 B7 61.32(16) . . ?
C1 B4 B1 55.45(15) . . ?
B6 B4 B1 102.14(19) . . ?
B7 B4 B1 59.70(15) . . ?
C1 B4 B3 54.82(15) . . ?
B6 B4 B3 59.31(15) . . ?
B7 B4 B3 102.42(19) . . ?
B1 B4 B3 89.84(18) . . ?
C1 B4 H4 121.6 . . ?
B6 B4 H4 120.8 . . ?
B7 B4 H4 120.3 . . ?
B1 B4 H4 130.8 . . ?
B3 B4 H4 131.1 . . ?
C6 C5 C4 122.2(2) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
B9 B5 B2 111.3(2) . . ?
B9 B5 B3 110.8(2) . . ?
B2 B5 B3 61.33(16) . . ?
B9 B5 B8 56.65(16) . . ?
B2 B5 B8 59.55(16) . . ?
B3 B5 B8 102.15(19) . . ?
B9 B5 B6 56.39(16) . . ?
B2 B5 B6 101.74(19) . . ?
B3 B5 B6 58.98(16) . . ?
B8 B5 B6 89.48(18) . . ?
B9 B5 H5A 119.4 . . ?
B2 B5 H5A 120.2 . . ?
B3 B5 H5A 120.4 . . ?
B8 B5 H5A 131.1 . . ?
B6 B5 H5A 131.6 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
B9 B6 B4 111.5(2) . . ?
B9 B6 B3 111.2(2) . . ?
B4 B6 B3 61.63(16) . . ?
B9 B6 B7 56.79(15) . . ?
B4 B6 B7 59.76(15) . . ?
B3 B6 B7 102.96(19) . . ?
B9 B6 B5 56.57(16) . . ?
B4 B6 B5 102.30(19) . . ?
B3 B6 B5 59.23(16) . . ?
B7 B6 B5 90.28(18) . . ?
B9 B6 H6A 119.3 . . ?
B4 B6 H6A 120.0 . . ?
B3 B6 H6A 120.0 . . ?
B7 B6 H6A 130.6 . . ?
B5 B6 H6A 131.2 . . ?
O1 C7 C8 125.1(2) . . ?
O1 C7 C6 115.6(2) . . ?
C8 C7 C6 119.3(2) . . ?
B9 B7 B4 110.6(2) . . ?
B9 B7 B1 110.4(2) . . ?
B4 B7 B1 60.66(16) . . ?
B9 B7 B6 56.64(16) . . ?
B4 B7 B6 58.91(15) . . ?
B1 B7 B6 101.12(19) . . ?
B9 B7 B8 56.75(16) . . ?
B4 B7 B8 101.69(19) . . ?
B1 B7 B8 58.92(16) . . ?
B6 B7 B8 89.99(18) . . ?
B9 B7 H7 119.5 . . ?
B4 B7 H7 120.8 . . ?
B1 B7 H7 121.1 . . ?
B6 B7 H7 131.3 . . ?
B8 B7 H7 131.0 . . ?
C7 C8 C9 119.4(2) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
B9 B8 B1 111.0(2) . . ?
B9 B8 B2 110.6(2) . . ?
B1 B8 B2 61.01(16) . . ?
B9 B8 B7 56.63(16) . . ?
B1 B8 B7 59.69(16) . . ?
B2 B8 B7 102.41(19) . . ?
B9 B8 B5 56.55(16) . . ?
B1 B8 B5 101.71(19) . . ?
B2 B8 B5 58.91(16) . . ?
B7 B8 B5 90.25(18) . . ?
B9 B8 H8A 119.6 . . ?
B1 B8 H8A 120.4 . . ?
B2 B8 H8A 120.6 . . ?
B7 B8 H8A 130.6 . . ?
B5 B8 H8A 131.3 . . ?
C4 C9 C8 122.0(2) . . ?
C4 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
N1 B9 B6 128.5(2) . . ?
N1 B9 B7 132.3(2) . . ?
B6 B9 B7 66.57(17) . . ?
N1 B9 B5 125.2(2) . . ?
B6 B9 B5 67.04(18) . . ?
B7 B9 B5 102.5(2) . . ?
N1 B9 B8 129.5(2) . . ?
B6 B9 B8 101.9(2) . . ?
B7 B9 B8 66.62(17) . . ?
B5 B9 B8 66.80(18) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C23 B10 B14 108.8(2) . . ?
C23 B10 B15 108.4(2) . . ?
B14 B10 B15 61.39(16) . . ?
C23 B10 B11 54.93(15) . . ?
B14 B10 B11 59.61(15) . . ?
B15 B10 B11 102.1(2) . . ?
C23 B10 B13 55.01(15) . . ?
B14 B10 B13 102.3(2) . . ?
B15 B10 B13 59.15(16) . . ?
B11 B10 B13 89.74(18) . . ?
C23 B10 H10 121.9 . . ?
B14 B10 H10 120.5 . . ?
B15 B10 H10 120.9 . . ?
B11 B10 H10 131.0 . . ?
B13 B10 H10 131.0 . . ?
N1 C11 C12 122.8(2) . . ?
N1 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C23 B11 B17 109.2(2) . . ?
C23 B11 B14 108.7(2) . . ?
B17 B11 B14 61.99(16) . . ?
C23 B11 B12 55.12(16) . . ?
B17 B11 B12 59.69(16) . . ?
B14 B11 B12 102.68(19) . . ?
C23 B11 B10 55.34(15) . . ?
B17 B11 B10 102.92(19) . . ?
B14 B11 B10 59.12(15) . . ?
B12 B11 B10 90.35(18) . . ?
C23 B11 H11A 121.7 . . ?
B17 B11 H11A 120.1 . . ?
B14 B11 H11A 120.5 . . ?
B12 B11 H11A 130.7 . . ?
B10 B11 H11A 130.7 . . ?
C11 C12 C13 118.7(2) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C23 B12 B17 108.5(2) . . ?
C23 B12 B16 108.6(2) . . ?
B17 B12 B16 61.87(16) . . ?
C23 B12 B11 55.08(15) . . ?
B17 B12 B11 58.96(16) . . ?
B16 B12 B11 102.15(19) . . ?
C23 B12 B13 55.13(16) . . ?
B17 B12 B13 102.42(19) . . ?
B16 B12 B13 59.27(16) . . ?
B11 B12 B13 89.86(18) . . ?
C23 B12 H12A 121.8 . . ?
B17 B12 H12A 120.6 . . ?
B16 B12 H12A 120.5 . . ?
B11 B12 H12A 131.1 . . ?
B13 B12 H12A 130.9 . . ?
O2 C13 C14 115.7(2) . . ?
O2 C13 C12 126.0(2) . . ?
C14 C13 C12 118.3(2) . . ?
C23 B13 B15 109.0(2) . . ?
C23 B13 B16 108.7(2) . . ?
B15 B13 B16 61.26(16) . . ?
C23 B13 B12 54.94(16) . . ?
B15 B13 B12 102.44(19) . . ?
B16 B13 B12 59.58(16) . . ?
C23 B13 B10 55.18(16) . . ?
B15 B13 B10 59.69(16) . . ?
B16 B13 B10 102.43(19) . . ?
B12 B13 B10 90.04(18) . . ?
C23 B13 H13 121.7 . . ?
B15 B13 H13 120.5 . . ?
B16 B13 H13 120.6 . . ?
B12 B13 H13 130.9 . . ?
B10 B13 H13 130.7 . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
B18 B14 B10 111.5(2) . . ?
B18 B14 B11 110.5(2) . . ?
B10 B14 B11 61.28(16) . . ?
B18 B14 B15 56.78(16) . . ?
B10 B14 B15 59.75(16) . . ?
B11 B14 B15 102.09(19) . . ?
B18 B14 B17 56.71(16) . . ?
B10 B14 B17 102.02(19) . . ?
B11 B14 B17 58.58(16) . . ?
B15 B14 B17 90.12(18) . . ?
B18 B14 H14A 119.3 . . ?
B10 B14 H14A 120.0 . . ?
B11 B14 H14A 120.8 . . ?
B15 B14 H14A 130.8 . . ?
B17 B14 H14A 131.3 . . ?
N1 C15 C14 122.2(2) . . ?
N1 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
B18 B15 B13 111.0(2) . . ?
B18 B15 B10 110.5(2) . . ?
B13 B15 B10 61.16(16) . . ?
B18 B15 B16 56.82(16) . . ?
B13 B15 B16 59.41(16) . . ?
B10 B15 B16 102.16(19) . . ?
B18 B15 B14 56.58(16) . . ?
B13 B15 B14 101.9(2) . . ?
B10 B15 B14 58.85(16) . . ?
B16 B15 B14 90.34(18) . . ?
B18 B15 H15A 119.5 . . ?
B13 B15 H15A 120.4 . . ?
B10 B15 H15A 120.7 . . ?
B16 B15 H15A 130.7 . . ?
B14 B15 H15A 131.2 . . ?
O2 C16 C17 107.2(2) . . ?
O2 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
O2 C16 H16B 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
B18 B16 B13 111.0(2) . . ?
B18 B16 B12 110.6(2) . . ?
B13 B16 B12 61.14(16) . . ?
B18 B16 B15 56.81(16) . . ?
B13 B16 B15 59.33(16) . . ?
B12 B16 B15 102.2(2) . . ?
B18 B16 B17 56.53(16) . . ?
B13 B16 B17 101.6(2) . . ?
B12 B16 B17 58.88(16) . . ?
B15 B16 B17 90.07(18) . . ?
B18 B16 H16 119.5 . . ?
B13 B16 H16 120.5 . . ?
B12 B16 H16 120.6 . . ?
B15 B16 H16 130.8 . . ?
B17 B16 H16 131.4 . . ?
C18 C17 C16 114.3(2) . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
B18 B17 B11 110.9(2) . . ?
B18 B17 B12 110.8(2) . . ?
B11 B17 B12 61.35(16) . . ?
B18 B17 B14 56.36(16) . . ?
B11 B17 B14 59.42(16) . . ?
B12 B17 B14 102.0(2) . . ?
B18 B17 B16 56.38(15) . . ?
B11 B17 B16 101.99(19) . . ?
B12 B17 B16 59.25(16) . . ?
B14 B17 B16 89.47(18) . . ?
B18 B17 H17 119.6 . . ?
B11 B17 H17 120.3 . . ?
B12 B17 H17 120.3 . . ?
B14 B17 H17 131.3 . . ?
B16 B17 H17 131.4 . . ?
C17 C18 C19 112.1(2) . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N2 B18 B14 127.8(2) . . ?
N2 B18 B15 130.6(2) . . ?
B14 B18 B15 66.64(18) . . ?
N2 B18 B16 130.0(2) . . ?
B14 B18 B16 102.2(2) . . ?
B15 B18 B16 66.37(18) . . ?
N2 B18 B17 127.2(2) . . ?
B14 B18 B17 66.93(18) . . ?
B15 B18 B17 102.1(2) . . ?
B16 B18 B17 67.09(18) . . ?
C20 C19 C18 112.7(2) . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 C21 114.7(2) . . ?
C19 C20 H20A 108.6 . . ?
C21 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
C21 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 C20 114.4(2) . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 B11 125.7(2) . . ?
C24 C23 B12 126.9(2) . . ?
B11 C23 B12 69.80(18) . . ?
C24 C23 B13 126.5(2) . . ?
B11 C23 B13 107.9(2) . . ?
B12 C23 B13 69.93(19) . . ?
C24 C23 B10 124.9(2) . . ?
B11 C23 B10 69.73(17) . . ?
B12 C23 B10 108.2(2) . . ?
B13 C23 B10 69.81(18) . . ?
C23 C24 C25 113.8(2) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C24 113.5(2) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C31 117.4(2) . . ?
C27 C26 C25 122.1(2) . . ?
C31 C26 C25 120.5(2) . . ?
C26 C27 C28 121.8(2) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 119.2(2) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
O3 C29 C30 115.8(2) . . ?
O3 C29 C28 125.0(2) . . ?
C30 C29 C28 119.2(2) . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C26 121.6(2) . . ?
C30 C31 H31 119.2 . . ?
C26 C31 H31 119.2 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C34 122.2(2) . . ?
N2 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 119.5(2) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
O4 C35 C36 124.9(2) . . ?
O4 C35 C34 116.5(2) . . ?
C36 C35 C34 118.6(2) . . ?
C37 C36 C35 118.5(2) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
N2 C37 C36 122.9(2) . . ?
N2 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
O4 C38 C39 107.6(2) . . ?
O4 C38 H38A 110.2 . . ?
C39 C38 H38A 110.2 . . ?
O4 C38 H38B 110.2 . . ?
C39 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C38 C39 C40 113.8(2) . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 C41 112.9(2) . . ?
C39 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C42 C41 C40 114.7(2) . . ?
C42 C41 H41A 108.6 . . ?
C40 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
C40 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 C43 113.2(2) . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C42 112.8(2) . . ?
C44 C43 H43A 109.0 . . ?
C42 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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
O1 C7 1.372(3) . ?
O1 C10 1.422(3) . ?
B1 C1 1.616(4) . ?
B1 B8 1.803(4) . ?
B1 B7 1.817(4) . ?
B1 B4 1.835(4) . ?
B1 B2 1.837(4) . ?
B1 H1 1.1000 . ?
N1 C11 1.344(3) . ?
N1 C15 1.356(3) . ?
N1 B9 1.521(4) . ?
C1 C2 1.509(3) . ?
C1 B3 1.607(4) . ?
C1 B2 1.612(4) . ?
C1 B4 1.615(4) . ?
O2 C13 1.339(3) . ?
O2 C16 1.447(3) . ?
B2 B5 1.805(4) . ?
B2 B8 1.817(4) . ?
B2 B3 1.843(4) . ?
B2 H2 1.1000 . ?
N2 C37 1.348(3) . ?
N2 C33 1.354(3) . ?
N2 B18 1.519(3) . ?
C2 C3 1.525(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O3 C29 1.368(3) . ?
O3 C32 1.425(3) . ?
B3 B6 1.805(4) . ?
B3 B5 1.810(4) . ?
B3 B4 1.847(4) . ?
B3 H3 1.1000 . ?
C3 C4 1.512(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.391(4) . ?
C4 C5 1.393(3) . ?
O4 C35 1.336(3) . ?
O4 C38 1.453(3) . ?
B4 B6 1.800(4) . ?
B4 B7 1.816(4) . ?
B4 H4 1.1000 . ?
C5 C6 1.367(4) . ?
C5 H5 0.9300 . ?
B5 B9 1.682(4) . ?
B5 B8 1.853(4) . ?
B5 B6 1.856(4) . ?
B5 H5A 1.1000 . ?
C6 C7 1.384(4) . ?
C6 H6 0.9300 . ?
B6 B9 1.678(4) . ?
B6 B7 1.844(4) . ?
B6 H6A 1.1000 . ?
C7 C8 1.381(4) . ?
B7 B9 1.681(4) . ?
B7 B8 1.848(4) . ?
B7 H7 1.1000 . ?
C8 C9 1.401(4) . ?
C8 H8 0.9300 . ?
B8 B9 1.684(4) . ?
B8 H8A 1.1000 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
B10 C23 1.613(4) . ?
B10 B14 1.800(4) . ?
B10 B15 1.817(4) . ?
B10 B11 1.840(4) . ?
B10 B13 1.844(4) . ?
B10 H10 1.1000 . ?
C11 C12 1.374(4) . ?
C11 H11 0.9300 . ?
B11 C23 1.605(4) . ?
B11 B17 1.793(4) . ?
B11 B14 1.809(4) . ?
B11 B12 1.837(4) . ?
B11 H11A 1.1000 . ?
C12 C13 1.397(4) . ?
C12 H12 0.9300 . ?
B12 C23 1.606(4) . ?
B12 B17 1.807(4) . ?
B12 B16 1.814(4) . ?
B12 B13 1.843(4) . ?
B12 H12A 1.1000 . ?
C13 C14 1.393(4) . ?
B13 C23 1.610(4) . ?
B13 B15 1.807(4) . ?
B13 B16 1.808(4) . ?
B13 H13 1.1000 . ?
C14 C15 1.364(3) . ?
C14 H14 0.9300 . ?
B14 B18 1.679(4) . ?
B14 B15 1.847(4) . ?
B14 B17 1.855(4) . ?
B14 H14A 1.1000 . ?
C15 H15 0.9300 . ?
B15 B18 1.683(4) . ?
B15 B16 1.842(4) . ?
B15 H15A 1.1000 . ?
C16 C17 1.522(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
B16 B18 1.683(4) . ?
B16 B17 1.862(4) . ?
B16 H16 1.1000 . ?
C17 C18 1.522(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
B17 B18 1.686(4) . ?
B17 H17 1.1000 . ?
C18 C19 1.531(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.519(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.519(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.509(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.511(4) . ?
C24 C25 1.527(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.509(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.387(4) . ?
C26 C31 1.394(4) . ?
C27 C28 1.398(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.396(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(4) . ?
C30 C31 1.371(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.360(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.399(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.393(4) . ?
C36 C37 1.372(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.515(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.518(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.526(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.522(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.523(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.521(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
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
B8 B1 C1 C2 147.2(2) . . . . ?
B7 B1 C1 C2 -147.4(2) . . . . ?
B4 B1 C1 C2 -120.4(3) . . . . ?
B2 B1 C1 C2 120.1(3) . . . . ?
B8 B1 C1 B3 -32.7(3) . . . . ?
B7 B1 C1 B3 32.8(3) . . . . ?
B4 B1 C1 B3 59.71(19) . . . . ?
B2 B1 C1 B3 -59.7(2) . . . . ?
B8 B1 C1 B2 27.0(2) . . . . ?
B7 B1 C1 B2 92.5(2) . . . . ?
B4 B1 C1 B2 119.4(2) . . . . ?
B8 B1 C1 B4 -92.4(2) . . . . ?
B7 B1 C1 B4 -26.9(2) . . . . ?
B2 B1 C1 B4 -119.4(2) . . . . ?
C2 C1 B2 B5 147.5(2) . . . . ?
B3 C1 B2 B5 26.6(2) . . . . ?
B4 C1 B2 B5 -33.4(3) . . . . ?
B1 C1 B2 B5 -92.1(2) . . . . ?
C2 C1 B2 B8 -147.1(2) . . . . ?
B3 C1 B2 B8 92.0(2) . . . . ?
B4 C1 B2 B8 32.0(3) . . . . ?
B1 C1 B2 B8 -26.7(2) . . . . ?
C2 C1 B2 B1 -120.3(3) . . . . ?
B3 C1 B2 B1 118.7(2) . . . . ?
B4 C1 B2 B1 58.74(19) . . . . ?
C2 C1 B2 B3 121.0(3) . . . . ?
B4 C1 B2 B3 -59.96(19) . . . . ?
B1 C1 B2 B3 -118.7(2) . . . . ?
B8 B1 B2 C1 -150.3(2) . . . . ?
B7 B1 B2 C1 -104.7(2) . . . . ?
B4 B1 B2 C1 -45.78(16) . . . . ?
C1 B1 B2 B5 104.5(2) . . . . ?
B8 B1 B2 B5 -45.75(18) . . . . ?
B7 B1 B2 B5 -0.2(2) . . . . ?
B4 B1 B2 B5 58.7(2) . . . . ?
C1 B1 B2 B8 150.3(2) . . . . ?
B7 B1 B2 B8 45.60(18) . . . . ?
B4 B1 B2 B8 104.49(19) . . . . ?
C1 B1 B2 B3 45.87(16) . . . . ?
B8 B1 B2 B3 -104.39(19) . . . . ?
B7 B1 B2 B3 -58.8(2) . . . . ?
B4 B1 B2 B3 0.10(18) . . . . ?
B3 C1 C2 C3 -45.6(4) . . . . ?
B2 C1 C2 C3 -135.9(3) . . . . ?
B4 C1 C2 C3 45.2(3) . . . . ?
B1 C1 C2 C3 134.6(3) . . . . ?
C2 C1 B3 B6 147.4(2) . . . . ?
B2 C1 B3 B6 -92.1(2) . . . . ?
B4 C1 B3 B6 26.5(2) . . . . ?
B1 C1 B3 B6 -32.7(3) . . . . ?
C2 C1 B3 B5 -146.9(2) . . . . ?
B2 C1 B3 B5 -26.5(2) . . . . ?
B4 C1 B3 B5 92.1(2) . . . . ?
B1 C1 B3 B5 32.9(3) . . . . ?
C2 C1 B3 B2 -120.4(3) . . . . ?
B4 C1 B3 B2 118.6(2) . . . . ?
B1 C1 B3 B2 59.4(2) . . . . ?
C2 C1 B3 B4 120.9(3) . . . . ?
B2 C1 B3 B4 -118.6(2) . . . . ?
B1 C1 B3 B4 -59.2(2) . . . . ?
B5 B2 B3 C1 -150.6(2) . . . . ?
B8 B2 B3 C1 -104.5(2) . . . . ?
B1 B2 B3 C1 -46.23(17) . . . . ?
C1 B2 B3 B6 104.4(2) . . . . ?
B5 B2 B3 B6 -46.20(18) . . . . ?
B8 B2 B3 B6 -0.1(2) . . . . ?
B1 B2 B3 B6 58.1(2) . . . . ?
C1 B2 B3 B5 150.6(2) . . . . ?
B8 B2 B3 B5 46.05(18) . . . . ?
B1 B2 B3 B5 104.33(19) . . . . ?
C1 B2 B3 B4 46.14(17) . . . . ?
B5 B2 B3 B4 -104.42(19) . . . . ?
B8 B2 B3 B4 -58.4(2) . . . . ?
B1 B2 B3 B4 -0.09(18) . . . . ?
C1 C2 C3 C4 -171.0(2) . . . . ?
C2 C3 C4 C9 -122.6(3) . . . . ?
C2 C3 C4 C5 58.2(3) . . . . ?
C2 C1 B4 B6 -147.6(2) . . . . ?
B3 C1 B4 B6 -26.54(19) . . . . ?
B2 C1 B4 B6 33.4(3) . . . . ?
B1 C1 B4 B6 92.2(2) . . . . ?
C2 C1 B4 B7 147.2(2) . . . . ?
B3 C1 B4 B7 -91.8(2) . . . . ?
B2 C1 B4 B7 -31.9(3) . . . . ?
B1 C1 B4 B7 26.97(19) . . . . ?
C2 C1 B4 B1 120.2(3) . . . . ?
B3 C1 B4 B1 -118.8(2) . . . . ?
B2 C1 B4 B1 -58.85(19) . . . . ?
C2 C1 B4 B3 -121.0(3) . . . . ?
B2 C1 B4 B3 59.9(2) . . . . ?
B1 C1 B4 B3 118.8(2) . . . . ?
B8 B1 B4 C1 104.8(2) . . . . ?
B7 B1 B4 C1 150.3(2) . . . . ?
B2 B1 B4 C1 45.68(17) . . . . ?
C1 B1 B4 B6 -104.3(2) . . . . ?
B8 B1 B4 B6 0.6(2) . . . . ?
B7 B1 B4 B6 46.04(18) . . . . ?
B2 B1 B4 B6 -58.6(2) . . . . ?
C1 B1 B4 B7 -150.3(2) . . . . ?
B8 B1 B4 B7 -45.48(18) . . . . ?
B2 B1 B4 B7 -104.62(19) . . . . ?
C1 B1 B4 B3 -45.77(16) . . . . ?
B8 B1 B4 B3 59.0(2) . . . . ?
B7 B1 B4 B3 104.53(19) . . . . ?
B2 B1 B4 B3 -0.09(18) . . . . ?
B6 B3 B4 C1 -150.5(2) . . . . ?
B5 B3 B4 C1 -104.5(2) . . . . ?
B2 B3 B4 C1 -46.13(17) . . . . ?
C1 B3 B4 B6 150.5(2) . . . . ?
B5 B3 B4 B6 45.99(18) . . . . ?
B2 B3 B4 B6 104.35(19) . . . . ?
C1 B3 B4 B7 105.1(2) . . . . ?
B6 B3 B4 B7 -45.40(17) . . . . ?
B5 B3 B4 B7 0.6(2) . . . . ?
B2 B3 B4 B7 59.0(2) . . . . ?
C1 B3 B4 B1 46.22(16) . . . . ?
B6 B3 B4 B1 -104.26(19) . . . . ?
B5 B3 B4 B1 -58.3(2) . . . . ?
B2 B3 B4 B1 0.09(18) . . . . ?
C9 C4 C5 C6 -0.1(4) . . . . ?
C3 C4 C5 C6 179.1(2) . . . . ?
C1 B2 B5 B9 77.6(3) . . . . ?
B8 B2 B5 B9 -24.1(2) . . . . ?
B1 B2 B5 B9 20.3(3) . . . . ?
B3 B2 B5 B9 102.8(2) . . . . ?
C1 B2 B5 B3 -25.14(19) . . . . ?
B8 B2 B5 B3 -126.8(2) . . . . ?
B1 B2 B5 B3 -82.48(19) . . . . ?
C1 B2 B5 B8 101.7(2) . . . . ?
B1 B2 B5 B8 44.37(18) . . . . ?
B3 B2 B5 B8 126.8(2) . . . . ?
C1 B2 B5 B6 19.3(3) . . . . ?
B8 B2 B5 B6 -82.36(19) . . . . ?
B1 B2 B5 B6 -38.0(2) . . . . ?
B3 B2 B5 B6 44.48(17) . . . . ?
C1 B3 B5 B9 -78.3(3) . . . . ?
B6 B3 B5 B9 23.26(19) . . . . ?
B2 B3 B5 B9 -103.6(2) . . . . ?
B4 B3 B5 B9 -21.2(3) . . . . ?
C1 B3 B5 B2 25.2(2) . . . . ?
B6 B3 B5 B2 126.8(2) . . . . ?
B4 B3 B5 B2 82.39(19) . . . . ?
C1 B3 B5 B8 -19.6(3) . . . . ?
B6 B3 B5 B8 81.94(19) . . . . ?
B2 B3 B5 B8 -44.88(18) . . . . ?
B4 B3 B5 B8 37.5(2) . . . . ?
C1 B3 B5 B6 -101.6(2) . . . . ?
B2 B3 B5 B6 -126.8(2) . . . . ?
B4 B3 B5 B6 -44.43(17) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C1 B4 B6 B9 -78.1(3) . . . . ?
B7 B4 B6 B9 24.4(2) . . . . ?
B1 B4 B6 B9 -20.7(3) . . . . ?
B3 B4 B6 B9 -103.2(2) . . . . ?
C1 B4 B6 B3 25.13(19) . . . . ?
B7 B4 B6 B3 127.6(2) . . . . ?
B1 B4 B6 B3 82.47(19) . . . . ?
C1 B4 B6 B7 -102.4(2) . . . . ?
B1 B4 B6 B7 -45.10(18) . . . . ?
B3 B4 B6 B7 -127.6(2) . . . . ?
C1 B4 B6 B5 -19.4(2) . . . . ?
B7 B4 B6 B5 83.03(19) . . . . ?
B1 B4 B6 B5 37.9(2) . . . . ?
B3 B4 B6 B5 -44.54(18) . . . . ?
C1 B3 B6 B9 78.5(3) . . . . ?
B5 B3 B6 B9 -23.37(19) . . . . ?
B2 B3 B6 B9 21.3(2) . . . . ?
B4 B3 B6 B9 103.7(2) . . . . ?
C1 B3 B6 B4 -25.29(19) . . . . ?
B5 B3 B6 B4 -127.1(2) . . . . ?
B2 B3 B6 B4 -82.39(19) . . . . ?
C1 B3 B6 B7 19.4(3) . . . . ?
B5 B3 B6 B7 -82.46(19) . . . . ?
B2 B3 B6 B7 -37.8(2) . . . . ?
B4 B3 B6 B7 44.64(18) . . . . ?
C1 B3 B6 B5 101.8(2) . . . . ?
B2 B3 B6 B5 44.71(18) . . . . ?
B4 B3 B6 B5 127.1(2) . . . . ?
B2 B5 B6 B9 107.8(2) . . . . ?
B3 B5 B6 B9 153.7(2) . . . . ?
B8 B5 B6 B9 49.15(17) . . . . ?
B9 B5 B6 B4 -107.8(2) . . . . ?
B2 B5 B6 B4 0.1(2) . . . . ?
B3 B5 B6 B4 45.91(18) . . . . ?
B8 B5 B6 B4 -58.6(2) . . . . ?
B9 B5 B6 B3 -153.7(2) . . . . ?
B2 B5 B6 B3 -45.84(18) . . . . ?
B8 B5 B6 B3 -104.54(19) . . . . ?
B9 B5 B6 B7 -48.73(17) . . . . ?
B2 B5 B6 B7 59.1(2) . . . . ?
B3 B5 B6 B7 104.95(19) . . . . ?
B8 B5 B6 B7 0.41(18) . . . . ?
C10 O1 C7 C8 3.2(4) . . . . ?
C10 O1 C7 C6 -177.6(2) . . . . ?
C5 C6 C7 O1 -179.5(2) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C1 B4 B7 B9 76.9(2) . . . . ?
B6 B4 B7 B9 -24.17(19) . . . . ?
B1 B4 B7 B9 102.5(2) . . . . ?
B3 B4 B7 B9 20.1(2) . . . . ?
C1 B4 B7 B1 -25.63(19) . . . . ?
B6 B4 B7 B1 -126.7(2) . . . . ?
B3 B4 B7 B1 -82.41(19) . . . . ?
C1 B4 B7 B6 101.0(2) . . . . ?
B1 B4 B7 B6 126.7(2) . . . . ?
B3 B4 B7 B6 44.27(17) . . . . ?
C1 B4 B7 B8 18.2(2) . . . . ?
B6 B4 B7 B8 -82.82(19) . . . . ?
B1 B4 B7 B8 43.86(17) . . . . ?
B3 B4 B7 B8 -38.6(2) . . . . ?
C1 B1 B7 B9 -77.2(3) . . . . ?
B8 B1 B7 B9 24.83(19) . . . . ?
B4 B1 B7 B9 -102.8(2) . . . . ?
B2 B1 B7 B9 -19.9(3) . . . . ?
C1 B1 B7 B4 25.58(19) . . . . ?
B8 B1 B7 B4 127.6(2) . . . . ?
B2 B1 B7 B4 82.87(19) . . . . ?
C1 B1 B7 B6 -18.9(3) . . . . ?
B8 B1 B7 B6 83.18(19) . . . . ?
B4 B1 B7 B6 -44.43(17) . . . . ?
B2 B1 B7 B6 38.4(2) . . . . ?
C1 B1 B7 B8 -102.0(2) . . . . ?
B4 B1 B7 B8 -127.6(2) . . . . ?
B2 B1 B7 B8 -44.74(18) . . . . ?
B4 B6 B7 B9 152.7(2) . . . . ?
B3 B6 B7 B9 107.0(2) . . . . ?
B5 B6 B7 B9 48.57(18) . . . . ?
B9 B6 B7 B4 -152.7(2) . . . . ?
B3 B6 B7 B4 -45.70(18) . . . . ?
B5 B6 B7 B4 -104.11(19) . . . . ?
B9 B6 B7 B1 -107.2(2) . . . . ?
B4 B6 B7 B1 45.44(18) . . . . ?
B3 B6 B7 B1 -0.3(2) . . . . ?
B5 B6 B7 B1 -58.7(2) . . . . ?
B9 B6 B7 B8 -48.99(17) . . . . ?
B4 B6 B7 B8 103.70(19) . . . . ?
B3 B6 B7 B8 58.0(2) . . . . ?
B5 B6 B7 B8 -0.42(18) . . . . ?
O1 C7 C8 C9 179.1(2) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C1 B1 B8 B9 77.0(3) . . . . ?
B7 B1 B8 B9 -24.9(2) . . . . ?
B4 B1 B8 B9 19.6(3) . . . . ?
B2 B1 B8 B9 102.6(2) . . . . ?
C1 B1 B8 B2 -25.57(19) . . . . ?
B7 B1 B8 B2 -127.5(2) . . . . ?
B4 B1 B8 B2 -82.99(19) . . . . ?
C1 B1 B8 B7 101.9(2) . . . . ?
B4 B1 B8 B7 44.49(18) . . . . ?
B2 B1 B8 B7 127.5(2) . . . . ?
C1 B1 B8 B5 18.6(3) . . . . ?
B7 B1 B8 B5 -83.34(19) . . . . ?
B4 B1 B8 B5 -38.9(2) . . . . ?
B2 B1 B8 B5 44.14(18) . . . . ?
C1 B2 B8 B9 -77.7(3) . . . . ?
B5 B2 B8 B9 23.9(2) . . . . ?
B1 B2 B8 B9 -103.3(2) . . . . ?
B3 B2 B8 B9 -20.9(3) . . . . ?
C1 B2 B8 B1 25.56(19) . . . . ?
B5 B2 B8 B1 127.2(2) . . . . ?
B3 B2 B8 B1 82.37(19) . . . . ?
C1 B2 B8 B7 -19.0(2) . . . . ?
B5 B2 B8 B7 82.68(19) . . . . ?
B1 B2 B8 B7 -44.55(17) . . . . ?
B3 B2 B8 B7 37.8(2) . . . . ?
C1 B2 B8 B5 -101.7(2) . . . . ?
B1 B2 B8 B5 -127.2(2) . . . . ?
B3 B2 B8 B5 -44.85(17) . . . . ?
B4 B7 B8 B9 107.1(2) . . . . ?
B1 B7 B8 B9 151.9(2) . . . . ?
B6 B7 B8 B9 48.90(17) . . . . ?
B9 B7 B8 B1 -151.9(2) . . . . ?
B4 B7 B8 B1 -44.85(17) . . . . ?
B6 B7 B8 B1 -103.03(19) . . . . ?
B9 B7 B8 B2 -106.6(2) . . . . ?
B4 B7 B8 B2 0.4(2) . . . . ?
B1 B7 B8 B2 45.30(18) . . . . ?
B6 B7 B8 B2 -57.7(2) . . . . ?
B9 B7 B8 B5 -48.48(17) . . . . ?
B4 B7 B8 B5 58.59(19) . . . . ?
B1 B7 B8 B5 103.44(19) . . . . ?
B6 B7 B8 B5 0.42(18) . . . . ?
B2 B5 B8 B9 -152.9(2) . . . . ?
B3 B5 B8 B9 -107.0(2) . . . . ?
B6 B5 B8 B9 -48.95(17) . . . . ?
B9 B5 B8 B1 107.6(2) . . . . ?
B2 B5 B8 B1 -45.34(18) . . . . ?
B3 B5 B8 B1 0.6(2) . . . . ?
B6 B5 B8 B1 58.6(2) . . . . ?
B9 B5 B8 B2 152.9(2) . . . . ?
B3 B5 B8 B2 45.91(18) . . . . ?
B6 B5 B8 B2 103.97(19) . . . . ?
B9 B5 B8 B7 48.54(17) . . . . ?
B2 B5 B8 B7 -104.38(19) . . . . ?
B3 B5 B8 B7 -58.5(2) . . . . ?
B6 B5 B8 B7 -0.41(18) . . . . ?
C5 C4 C9 C8 -0.2(4) . . . . ?
C3 C4 C9 C8 -179.4(2) . . . . ?
C7 C8 C9 C4 0.3(4) . . . . ?
C11 N1 B9 B6 48.6(4) . . . . ?
C15 N1 B9 B6 -126.0(3) . . . . ?
C11 N1 B9 B7 -43.5(4) . . . . ?
C15 N1 B9 B7 141.9(3) . . . . ?
C11 N1 B9 B5 135.8(3) . . . . ?
C15 N1 B9 B5 -38.8(3) . . . . ?
C11 N1 B9 B8 -136.7(3) . . . . ?
C15 N1 B9 B8 48.8(4) . . . . ?
B4 B6 B9 N1 -151.6(2) . . . . ?
B3 B6 B9 N1 141.7(2) . . . . ?
B7 B6 B9 N1 -126.4(3) . . . . ?
B5 B6 B9 N1 117.6(3) . . . . ?
B4 B6 B9 B7 -25.2(2) . . . . ?
B3 B6 B9 B7 -91.9(2) . . . . ?
B5 B6 B9 B7 -116.1(2) . . . . ?
B4 B6 B9 B5 90.8(2) . . . . ?
B3 B6 B9 B5 24.1(2) . . . . ?
B7 B6 B9 B5 116.1(2) . . . . ?
B4 B6 B9 B8 32.6(3) . . . . ?
B3 B6 B9 B8 -34.1(3) . . . . ?
B7 B6 B9 B8 57.80(19) . . . . ?
B5 B6 B9 B8 -58.25(19) . . . . ?
B4 B7 B9 N1 146.3(3) . . . . ?
B1 B7 B9 N1 -148.4(3) . . . . ?
B6 B7 B9 N1 121.5(3) . . . . ?
B8 B7 B9 N1 -123.0(3) . . . . ?
B4 B7 B9 B6 24.8(2) . . . . ?
B1 B7 B9 B6 90.1(2) . . . . ?
B8 B7 B9 B6 115.5(2) . . . . ?
B4 B7 B9 B5 -33.1(3) . . . . ?
B1 B7 B9 B5 32.2(3) . . . . ?
B6 B7 B9 B5 -57.91(19) . . . . ?
B8 B7 B9 B5 57.64(19) . . . . ?
B4 B7 B9 B8 -90.7(2) . . . . ?
B1 B7 B9 B8 -25.5(2) . . . . ?
B6 B7 B9 B8 -115.5(2) . . . . ?
B2 B5 B9 N1 147.9(2) . . . . ?
B3 B5 B9 N1 -145.8(2) . . . . ?
B8 B5 B9 N1 123.0(3) . . . . ?
B6 B5 B9 N1 -121.9(3) . . . . ?
B2 B5 B9 B6 -90.2(2) . . . . ?
B3 B5 B9 B6 -24.0(2) . . . . ?
B8 B5 B9 B6 -115.1(2) . . . . ?
B2 B5 B9 B7 -32.6(3) . . . . ?
B3 B5 B9 B7 33.6(3) . . . . ?
B8 B5 B9 B7 -57.52(18) . . . . ?
B6 B5 B9 B7 57.59(18) . . . . ?
B2 B5 B9 B8 24.9(2) . . . . ?
B3 B5 B9 B8 91.1(2) . . . . ?
B6 B5 B9 B8 115.1(2) . . . . ?
B1 B8 B9 N1 152.3(2) . . . . ?
B2 B8 B9 N1 -142.0(2) . . . . ?
B7 B8 B9 N1 126.5(3) . . . . ?
B5 B8 B9 N1 -117.4(3) . . . . ?
B1 B8 B9 B6 -32.0(3) . . . . ?
B2 B8 B9 B6 33.8(3) . . . . ?
B7 B8 B9 B6 -57.77(19) . . . . ?
B5 B8 B9 B6 58.42(19) . . . . ?
B1 B8 B9 B7 25.8(2) . . . . ?
B2 B8 B9 B7 91.6(2) . . . . ?
B5 B8 B9 B7 116.2(2) . . . . ?
B1 B8 B9 B5 -90.4(2) . . . . ?
B2 B8 B9 B5 -24.6(2) . . . . ?
B7 B8 B9 B5 -116.2(2) . . . . ?
C15 N1 C11 C12 1.7(3) . . . . ?
B9 N1 C11 C12 -173.0(2) . . . . ?
B14 B10 B11 C23 -150.2(2) . . . . ?
B15 B10 B11 C23 -104.1(2) . . . . ?
B13 B10 B11 C23 -45.78(17) . . . . ?
C23 B10 B11 B17 104.5(2) . . . . ?
B14 B10 B11 B17 -45.69(18) . . . . ?
B15 B10 B11 B17 0.4(2) . . . . ?
B13 B10 B11 B17 58.7(2) . . . . ?
C23 B10 B11 B14 150.2(2) . . . . ?
B15 B10 B11 B14 46.13(18) . . . . ?
B13 B10 B11 B14 104.43(19) . . . . ?
C23 B10 B11 B12 45.61(17) . . . . ?
B14 B10 B11 B12 -104.60(19) . . . . ?
B15 B10 B11 B12 -58.5(2) . . . . ?
B13 B10 B11 B12 -0.17(18) . . . . ?
N1 C11 C12 C13 0.4(4) . . . . ?
B17 B11 B12 C23 -150.6(2) . . . . ?
B14 B11 B12 C23 -104.1(2) . . . . ?
B10 B11 B12 C23 -45.76(17) . . . . ?
C23 B11 B12 B17 150.6(2) . . . . ?
B14 B11 B12 B17 46.45(18) . . . . ?
B10 B11 B12 B17 104.80(19) . . . . ?
C23 B11 B12 B16 104.4(2) . . . . ?
B17 B11 B12 B16 -46.17(18) . . . . ?
B14 B11 B12 B16 0.3(2) . . . . ?
B10 B11 B12 B16 58.6(2) . . . . ?
C23 B11 B12 B13 45.93(17) . . . . ?
B17 B11 B12 B13 -104.63(19) . . . . ?
B14 B11 B12 B13 -58.2(2) . . . . ?
B10 B11 B12 B13 0.17(18) . . . . ?
C16 O2 C13 C14 179.6(2) . . . . ?
C16 O2 C13 C12 -0.2(4) . . . . ?
C11 C12 C13 O2 177.3(2) . . . . ?
C11 C12 C13 C14 -2.5(4) . . . . ?
B17 B12 B13 C23 -104.0(2) . . . . ?
B16 B12 B13 C23 -150.2(2) . . . . ?
B11 B12 B13 C23 -45.90(17) . . . . ?
C23 B12 B13 B15 104.6(2) . . . . ?
B17 B12 B13 B15 0.6(2) . . . . ?
B16 B12 B13 B15 -45.54(18) . . . . ?
B11 B12 B13 B15 58.7(2) . . . . ?
C23 B12 B13 B16 150.2(2) . . . . ?
B17 B12 B13 B16 46.17(18) . . . . ?
B11 B12 B13 B16 104.26(19) . . . . ?
C23 B12 B13 B10 45.73(17) . . . . ?
B17 B12 B13 B10 -58.3(2) . . . . ?
B16 B12 B13 B10 -104.43(19) . . . . ?
B11 B12 B13 B10 -0.17(18) . . . . ?
B14 B10 B13 C23 104.5(2) . . . . ?
B15 B10 B13 C23 150.0(2) . . . . ?
B11 B10 B13 C23 45.72(17) . . . . ?
C23 B10 B13 B15 -150.0(2) . . . . ?
B14 B10 B13 B15 -45.51(18) . . . . ?
B11 B10 B13 B15 -104.26(19) . . . . ?
C23 B10 B13 B16 -104.3(2) . . . . ?
B14 B10 B13 B16 0.1(2) . . . . ?
B15 B10 B13 B16 45.64(18) . . . . ?
B11 B10 B13 B16 -58.6(2) . . . . ?
C23 B10 B13 B12 -45.55(17) . . . . ?
B14 B10 B13 B12 58.9(2) . . . . ?
B15 B10 B13 B12 104.43(19) . . . . ?
B11 B10 B13 B12 0.17(18) . . . . ?
O2 C13 C14 C15 -177.3(2) . . . . ?
C12 C13 C14 C15 2.5(4) . . . . ?
C23 B10 B14 B18 76.9(3) . . . . ?
B15 B10 B14 B18 -24.3(2) . . . . ?
B11 B10 B14 B18 102.3(2) . . . . ?
B13 B10 B14 B18 19.9(3) . . . . ?
C23 B10 B14 B11 -25.44(19) . . . . ?
B15 B10 B14 B11 -126.6(2) . . . . ?
B13 B10 B14 B11 -82.36(19) . . . . ?
C23 B10 B14 B15 101.1(2) . . . . ?
B11 B10 B14 B15 126.6(2) . . . . ?
B13 B10 B14 B15 44.23(18) . . . . ?
C23 B10 B14 B17 18.1(3) . . . . ?
B15 B10 B14 B17 -83.01(19) . . . . ?
B11 B10 B14 B17 43.57(17) . . . . ?
B13 B10 B14 B17 -38.8(2) . . . . ?
C23 B11 B14 B18 -78.4(3) . . . . ?
B17 B11 B14 B18 23.83(19) . . . . ?
B12 B11 B14 B18 -21.3(3) . . . . ?
B10 B11 B14 B18 -104.0(2) . . . . ?
C23 B11 B14 B10 25.56(19) . . . . ?
B17 B11 B14 B10 127.8(2) . . . . ?
B12 B11 B14 B10 82.69(19) . . . . ?
C23 B11 B14 B15 -19.6(3) . . . . ?
B17 B11 B14 B15 82.6(2) . . . . ?
B12 B11 B14 B15 37.5(2) . . . . ?
B10 B11 B14 B15 -45.19(18) . . . . ?
C23 B11 B14 B17 -102.3(2) . . . . ?
B12 B11 B14 B17 -45.12(17) . . . . ?
B10 B11 B14 B17 -127.8(2) . . . . ?
C11 N1 C15 C14 -1.7(3) . . . . ?
B9 N1 C15 C14 173.1(2) . . . . ?
C13 C14 C15 N1 -0.5(4) . . . . ?
C23 B13 B15 B18 76.8(3) . . . . ?
B16 B13 B15 B18 -24.7(2) . . . . ?
B12 B13 B15 B18 19.9(3) . . . . ?
B10 B13 B15 B18 102.5(2) . . . . ?
C23 B13 B15 B10 -25.75(19) . . . . ?
B16 B13 B15 B10 -127.2(2) . . . . ?
B12 B13 B15 B10 -82.64(19) . . . . ?
C23 B13 B15 B16 101.5(2) . . . . ?
B12 B13 B15 B16 44.58(18) . . . . ?
B10 B13 B15 B16 127.2(2) . . . . ?
C23 B13 B15 B14 18.2(3) . . . . ?
B16 B13 B15 B14 -83.2(2) . . . . ?
B12 B13 B15 B14 -38.7(2) . . . . ?
B10 B13 B15 B14 43.98(18) . . . . ?
C23 B10 B15 B18 -77.8(2) . . . . ?
B14 B10 B15 B18 24.06(19) . . . . ?
B11 B10 B15 B18 -21.0(3) . . . . ?
B13 B10 B15 B18 -103.4(2) . . . . ?
C23 B10 B15 B13 25.59(19) . . . . ?
B14 B10 B15 B13 127.4(2) . . . . ?
B11 B10 B15 B13 82.35(19) . . . . ?
C23 B10 B15 B16 -18.9(2) . . . . ?
B14 B10 B15 B16 82.92(19) . . . . ?
B11 B10 B15 B16 37.8(2) . . . . ?
B13 B10 B15 B16 -44.52(17) . . . . ?
C23 B10 B15 B14 -101.9(2) . . . . ?
B11 B10 B15 B14 -45.09(17) . . . . ?
B13 B10 B15 B14 -127.4(2) . . . . ?
B10 B14 B15 B18 -152.8(2) . . . . ?
B11 B14 B15 B18 -106.7(2) . . . . ?
B17 B14 B15 B18 -48.89(17) . . . . ?
B18 B14 B15 B13 107.5(2) . . . . ?
B10 B14 B15 B13 -45.30(19) . . . . ?
B11 B14 B15 B13 0.8(2) . . . . ?
B17 B14 B15 B13 58.6(2) . . . . ?
B18 B14 B15 B10 152.8(2) . . . . ?
B11 B14 B15 B10 46.07(18) . . . . ?
B17 B14 B15 B10 103.88(19) . . . . ?
B18 B14 B15 B16 48.73(18) . . . . ?
B10 B14 B15 B16 -104.04(19) . . . . ?
B11 B14 B15 B16 -58.0(2) . . . . ?
B17 B14 B15 B16 -0.16(19) . . . . ?
C13 O2 C16 C17 -173.1(2) . . . . ?
C23 B13 B16 B18 -77.2(3) . . . . ?
B15 B13 B16 B18 24.69(19) . . . . ?
B12 B13 B16 B18 -102.7(2) . . . . ?
B10 B13 B16 B18 -20.1(3) . . . . ?
C23 B13 B16 B12 25.48(19) . . . . ?
B15 B13 B16 B12 127.4(2) . . . . ?
B10 B13 B16 B12 82.62(19) . . . . ?
C23 B13 B16 B15 -101.9(2) . . . . ?
B12 B13 B16 B15 -127.4(2) . . . . ?
B10 B13 B16 B15 -44.74(18) . . . . ?
C23 B13 B16 B17 -18.8(3) . . . . ?
B15 B13 B16 B17 83.08(19) . . . . ?
B12 B13 B16 B17 -44.28(18) . . . . ?
B10 B13 B16 B17 38.3(2) . . . . ?
C23 B12 B16 B18 77.7(3) . . . . ?
B17 B12 B16 B18 -23.7(2) . . . . ?
B11 B12 B16 B18 20.8(3) . . . . ?
B13 B12 B16 B18 103.2(2) . . . . ?
C23 B12 B16 B13 -25.52(19) . . . . ?
B17 B12 B16 B13 -127.0(2) . . . . ?
B11 B12 B16 B13 -82.48(19) . . . . ?
C23 B12 B16 B15 18.9(2) . . . . ?
B17 B12 B16 B15 -82.60(19) . . . . ?
B11 B12 B16 B15 -38.1(2) . . . . ?
B13 B12 B16 B15 44.38(18) . . . . ?
C23 B12 B16 B17 101.5(2) . . . . ?
B11 B12 B16 B17 44.50(18) . . . . ?
B13 B12 B16 B17 127.0(2) . . . . ?
B13 B15 B16 B18 -152.2(2) . . . . ?
B10 B15 B16 B18 -106.7(2) . . . . ?
B14 B15 B16 B18 -48.55(17) . . . . ?
B18 B15 B16 B13 152.2(2) . . . . ?
B10 B15 B16 B13 45.53(18) . . . . ?
B14 B15 B16 B13 103.7(2) . . . . ?
B18 B15 B16 B12 106.8(2) . . . . ?
B13 B15 B16 B12 -45.41(18) . . . . ?
B10 B15 B16 B12 0.1(2) . . . . ?
B14 B15 B16 B12 58.3(2) . . . . ?
B18 B15 B16 B17 48.71(17) . . . . ?
B13 B15 B16 B17 -103.51(19) . . . . ?
B10 B15 B16 B17 -58.0(2) . . . . ?
B14 B15 B16 B17 0.16(19) . . . . ?
O2 C16 C17 C18 -56.7(3) . . . . ?
C23 B11 B17 B18 77.7(3) . . . . ?
B14 B11 B17 B18 -23.81(19) . . . . ?
B12 B11 B17 B18 103.0(2) . . . . ?
B10 B11 B17 B18 20.3(3) . . . . ?
C23 B11 B17 B12 -25.27(19) . . . . ?
B14 B11 B17 B12 -126.8(2) . . . . ?
B10 B11 B17 B12 -82.72(19) . . . . ?
C23 B11 B17 B14 101.5(2) . . . . ?
B12 B11 B17 B14 126.8(2) . . . . ?
B10 B11 B17 B14 44.08(17) . . . . ?
C23 B11 B17 B16 19.4(3) . . . . ?
B14 B11 B17 B16 -82.15(19) . . . . ?
B12 B11 B17 B16 44.64(18) . . . . ?
B10 B11 B17 B16 -38.1(2) . . . . ?
C23 B12 B17 B18 -78.0(3) . . . . ?
B16 B12 B17 B18 23.7(2) . . . . ?
B11 B12 B17 B18 -103.2(2) . . . . ?
B13 B12 B17 B18 -21.0(3) . . . . ?
C23 B12 B17 B11 25.14(19) . . . . ?
B16 B12 B17 B11 126.9(2) . . . . ?
B13 B12 B17 B11 82.2(2) . . . . ?
C23 B12 B17 B14 -19.7(3) . . . . ?
B16 B12 B17 B14 82.07(19) . . . . ?
B11 B12 B17 B14 -44.83(17) . . . . ?
B13 B12 B17 B14 37.4(2) . . . . ?
C23 B12 B17 B16 -101.8(2) . . . . ?
B11 B12 B17 B16 -126.9(2) . . . . ?
B13 B12 B17 B16 -44.68(18) . . . . ?
B10 B14 B17 B18 108.0(2) . . . . ?
B11 B14 B17 B18 153.1(2) . . . . ?
B15 B14 B17 B18 48.94(18) . . . . ?
B18 B14 B17 B11 -153.1(2) . . . . ?
B10 B14 B17 B11 -45.10(18) . . . . ?
B15 B14 B17 B11 -104.13(19) . . . . ?
B18 B14 B17 B12 -107.1(2) . . . . ?
B10 B14 B17 B12 0.8(2) . . . . ?
B11 B14 B17 B12 45.94(18) . . . . ?
B15 B14 B17 B12 -58.2(2) . . . . ?
B18 B14 B17 B16 -48.78(17) . . . . ?
B10 B14 B17 B16 59.2(2) . . . . ?
B11 B14 B17 B16 104.29(19) . . . . ?
B15 B14 B17 B16 0.16(19) . . . . ?
B13 B16 B17 B18 -107.6(2) . . . . ?
B12 B16 B17 B18 -153.1(2) . . . . ?
B15 B16 B17 B18 -48.93(18) . . . . ?
B18 B16 B17 B11 107.3(2) . . . . ?
B13 B16 B17 B11 -0.3(2) . . . . ?
B12 B16 B17 B11 -45.85(18) . . . . ?
B15 B16 B17 B11 58.4(2) . . . . ?
B18 B16 B17 B12 153.1(2) . . . . ?
B13 B16 B17 B12 45.59(18) . . . . ?
B15 B16 B17 B12 104.2(2) . . . . ?
B18 B16 B17 B14 48.77(18) . . . . ?
B13 B16 B17 B14 -58.8(2) . . . . ?
B12 B16 B17 B14 -104.4(2) . . . . ?
B15 B16 B17 B14 -0.16(19) . . . . ?
C16 C17 C18 C19 -171.8(2) . . . . ?
C37 N2 B18 B14 -51.2(4) . . . . ?
C33 N2 B18 B14 126.1(3) . . . . ?
C37 N2 B18 B15 39.0(4) . . . . ?
C33 N2 B18 B15 -143.7(3) . . . . ?
C37 N2 B18 B16 130.7(3) . . . . ?
C33 N2 B18 B16 -52.0(4) . . . . ?
C37 N2 B18 B17 -139.3(3) . . . . ?
C33 N2 B18 B17 38.0(4) . . . . ?
B10 B14 B18 N2 149.3(2) . . . . ?
B11 B14 B18 N2 -144.5(2) . . . . ?
B15 B14 B18 N2 124.2(3) . . . . ?
B17 B14 B18 N2 -120.1(3) . . . . ?
B10 B14 B18 B15 25.1(2) . . . . ?
B11 B14 B18 B15 91.3(2) . . . . ?
B17 B14 B18 B15 115.7(2) . . . . ?
B10 B14 B18 B16 -32.2(3) . . . . ?
B11 B14 B18 B16 34.0(3) . . . . ?
B15 B14 B18 B16 -57.31(19) . . . . ?
B17 B14 B18 B16 58.35(19) . . . . ?
B10 B14 B18 B17 -90.5(2) . . . . ?
B11 B14 B18 B17 -24.4(2) . . . . ?
B15 B14 B18 B17 -115.7(2) . . . . ?
B13 B15 B18 N2 148.7(3) . . . . ?
B10 B15 B18 N2 -145.3(3) . . . . ?
B16 B15 B18 N2 123.3(3) . . . . ?
B14 B15 B18 N2 -120.6(3) . . . . ?
B13 B15 B18 B14 -90.6(2) . . . . ?
B10 B15 B18 B14 -24.7(2) . . . . ?
B16 B15 B18 B14 -116.1(2) . . . . ?
B13 B15 B18 B16 25.5(2) . . . . ?
B10 B15 B18 B16 91.4(2) . . . . ?
B14 B15 B18 B16 116.1(2) . . . . ?
B13 B15 B18 B17 -32.6(3) . . . . ?
B10 B15 B18 B17 33.3(3) . . . . ?
B16 B15 B18 B17 -58.08(19) . . . . ?
B14 B15 B18 B17 58.03(19) . . . . ?
B13 B16 B18 N2 -149.5(3) . . . . ?
B12 B16 B18 N2 144.6(3) . . . . ?
B15 B16 B18 N2 -124.1(3) . . . . ?
B17 B16 B18 N2 120.2(3) . . . . ?
B13 B16 B18 B14 32.1(3) . . . . ?
B12 B16 B18 B14 -33.8(3) . . . . ?
B15 B16 B18 B14 57.50(19) . . . . ?
B17 B16 B18 B14 -58.24(19) . . . . ?
B13 B16 B18 B15 -25.4(2) . . . . ?
B12 B16 B18 B15 -91.3(2) . . . . ?
B17 B16 B18 B15 -115.7(2) . . . . ?
B13 B16 B18 B17 90.3(2) . . . . ?
B12 B16 B18 B17 24.4(2) . . . . ?
B15 B16 B18 B17 115.7(2) . . . . ?
B11 B17 B18 N2 145.5(2) . . . . ?
B12 B17 B18 N2 -148.3(2) . . . . ?
B14 B17 B18 N2 120.9(3) . . . . ?
B16 B17 B18 N2 -123.7(3) . . . . ?
B11 B17 B18 B14 24.7(2) . . . . ?
B12 B17 B18 B14 90.9(2) . . . . ?
B16 B17 B18 B14 115.4(2) . . . . ?
B11 B17 B18 B15 -33.2(3) . . . . ?
B12 B17 B18 B15 33.0(3) . . . . ?
B14 B17 B18 B15 -57.83(19) . . . . ?
B16 B17 B18 B15 57.58(19) . . . . ?
B11 B17 B18 B16 -90.7(2) . . . . ?
B12 B17 B18 B16 -24.5(2) . . . . ?
B14 B17 B18 B16 -115.4(2) . . . . ?
C17 C18 C19 C20 178.4(2) . . . . ?
C18 C19 C20 C21 -172.7(2) . . . . ?
C19 C20 C21 C22 65.4(3) . . . . ?
B17 B11 C23 C24 148.3(2) . . . . ?
B14 B11 C23 C24 -145.8(2) . . . . ?
B12 B11 C23 C24 121.6(3) . . . . ?
B10 B11 C23 C24 -119.0(3) . . . . ?
B17 B11 C23 B12 26.7(2) . . . . ?
B14 B11 C23 B12 92.7(2) . . . . ?
B10 B11 C23 B12 119.4(2) . . . . ?
B17 B11 C23 B13 -33.1(3) . . . . ?
B14 B11 C23 B13 32.9(3) . . . . ?
B12 B11 C23 B13 -59.8(2) . . . . ?
B10 B11 C23 B13 59.6(2) . . . . ?
B17 B11 C23 B10 -92.7(2) . . . . ?
B14 B11 C23 B10 -26.8(2) . . . . ?
B12 B11 C23 B10 -119.4(2) . . . . ?
B17 B12 C23 C24 -146.4(2) . . . . ?
B16 B12 C23 C24 147.9(2) . . . . ?
B11 B12 C23 C24 -120.0(3) . . . . ?
B13 B12 C23 C24 121.1(3) . . . . ?
B17 B12 C23 B11 -26.4(2) . . . . ?
B16 B12 C23 B11 -92.0(2) . . . . ?
B13 B12 C23 B11 -118.9(2) . . . . ?
B17 B12 C23 B13 92.5(2) . . . . ?
B16 B12 C23 B13 26.8(2) . . . . ?
B11 B12 C23 B13 118.9(2) . . . . ?
B17 B12 C23 B10 33.0(3) . . . . ?
B16 B12 C23 B10 -32.7(3) . . . . ?
B11 B12 C23 B10 59.35(19) . . . . ?
B13 B12 C23 B10 -59.52(19) . . . . ?
B15 B13 C23 C24 146.2(2) . . . . ?
B16 B13 C23 C24 -148.6(2) . . . . ?
B12 B13 C23 C24 -121.7(3) . . . . ?
B10 B13 C23 C24 119.1(3) . . . . ?
B15 B13 C23 B11 -32.4(3) . . . . ?
B16 B13 C23 B11 32.8(3) . . . . ?
B12 B13 C23 B11 59.7(2) . . . . ?
B10 B13 C23 B11 -59.6(2) . . . . ?
B15 B13 C23 B12 -92.1(2) . . . . ?
B16 B13 C23 B12 -26.9(2) . . . . ?
B10 B13 C23 B12 -119.3(2) . . . . ?
B15 B13 C23 B10 27.2(2) . . . . ?
B16 B13 C23 B10 92.3(2) . . . . ?
B12 B13 C23 B10 119.3(2) . . . . ?
B14 B10 C23 C24 146.9(2) . . . . ?
B15 B10 C23 C24 -147.9(2) . . . . ?
B11 B10 C23 C24 120.0(3) . . . . ?
B13 B10 C23 C24 -121.0(3) . . . . ?
B14 B10 C23 B11 26.9(2) . . . . ?
B15 B10 C23 B11 92.1(2) . . . . ?
B13 B10 C23 B11 119.0(2) . . . . ?
B14 B10 C23 B12 -32.5(3) . . . . ?
B15 B10 C23 B12 32.7(3) . . . . ?
B11 B10 C23 B12 -59.4(2) . . . . ?
B13 B10 C23 B12 59.6(2) . . . . ?
B14 B10 C23 B13 -92.1(2) . . . . ?
B15 B10 C23 B13 -26.9(2) . . . . ?
B11 B10 C23 B13 -119.0(2) . . . . ?
B11 C23 C24 C25 -59.1(3) . . . . ?
B12 C23 C24 C25 31.3(4) . . . . ?
B13 C23 C24 C25 122.5(3) . . . . ?
B10 C23 C24 C25 -148.0(2) . . . . ?
C23 C24 C25 C26 178.4(2) . . . . ?
C24 C25 C26 C27 -131.2(3) . . . . ?
C24 C25 C26 C31 50.9(4) . . . . ?
C31 C26 C27 C28 0.5(4) . . . . ?
C25 C26 C27 C28 -177.5(3) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C32 O3 C29 C30 -168.7(2) . . . . ?
C32 O3 C29 C28 13.7(4) . . . . ?
C27 C28 C29 O3 177.0(2) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
O3 C29 C30 C31 -176.2(3) . . . . ?
C28 C29 C30 C31 1.5(4) . . . . ?
C29 C30 C31 C26 -1.5(4) . . . . ?
C27 C26 C31 C30 0.5(4) . . . . ?
C25 C26 C31 C30 178.6(3) . . . . ?
C37 N2 C33 C34 -0.3(4) . . . . ?
B18 N2 C33 C34 -177.7(2) . . . . ?
N2 C33 C34 C35 0.6(4) . . . . ?
C38 O4 C35 C36 3.2(3) . . . . ?
C38 O4 C35 C34 -177.5(2) . . . . ?
C33 C34 C35 O4 -179.7(2) . . . . ?
C33 C34 C35 C36 -0.3(4) . . . . ?
O4 C35 C36 C37 179.2(2) . . . . ?
C34 C35 C36 C37 -0.1(4) . . . . ?
C33 N2 C37 C36 -0.2(4) . . . . ?
B18 N2 C37 C36 177.2(2) . . . . ?
C35 C36 C37 N2 0.4(4) . . . . ?
C35 O4 C38 C39 -176.2(2) . . . . ?
O4 C38 C39 C40 -58.1(3) . . . . ?
C38 C39 C40 C41 177.6(2) . . . . ?
C39 C40 C41 C42 62.7(3) . . . . ?
C40 C41 C42 C43 177.9(2) . . . . ?
C41 C42 C43 C44 174.6(2) . . . . ?
