#------------------------------------------------------------------------------
#$Date: 2020-10-02 01:07:55 +0300 (Fri, 02 Oct 2020) $
#$Revision: 256894 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/92/1559234.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_1559234
loop_
_publ_author_name
'Palvai, Sandeep'
'Bhangu, Jasmine'
'Akgun, Burcin'
'Moody, Christopher T.'
'Hall, Dennis G.'
'Brudno, Yevgeny'
_publ_section_title
;
 In Vivo Targeting Using Arylboronate/Nopoldiol Click Conjugation.
;
_journal_name_full               'Bioconjugate chemistry'
_journal_paper_doi               10.1021/acs.bioconjchem.0c00453
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H29 B N4 O4 S, C6 H14'
_chemical_formula_sum            'C32 H43 B N4 O4 S'
_chemical_formula_weight         590.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.0519(3)
_cell_length_b                   15.6220(4)
_cell_length_c                   32.3840(9)
_cell_measurement_reflns_used    9643
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.79
_cell_measurement_theta_min      2.73
_cell_volume                     6097.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38950
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.359
_diffrn_reflns_theta_min         2.729
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       plate
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
; 
 Flack x determined using 4312 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.012(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         11896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0426P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0878
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                10635
_reflns_number_total             11896
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bc0c00453_si_002.cif
_cod_data_source_block           dgh1805
_cod_database_code               1559234
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.621
_shelx_estimated_absorpt_t_max   0.964
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
S1A S 0.67497(5) -0.01437(4) 0.74778(2) 0.03275(13) Uani 1 1 d . . . . .
O1A O 0.50595(13) 0.20975(10) 0.76402(5) 0.0280(3) Uani 1 1 d . . . . .
O2A O 0.56627(13) 0.32829(11) 0.80059(5) 0.0308(4) Uani 1 1 d . . . . .
O3A O 0.6492(3) -0.0132(3) 0.54176(10) 0.0996(11) Uani 1 1 d . . . . .
O4A O 0.8242(3) -0.0367(2) 0.54494(9) 0.0868(9) Uani 1 1 d . . . . .
N1A N 0.74255(18) 0.13742(13) 0.71800(7) 0.0334(5) Uani 1 1 d . . . . .
N2A N 0.71396(16) 0.13746(13) 0.78487(7) 0.0300(4) Uani 1 1 d . . . . .
N3A N 0.71740(17) 0.22648(13) 0.77226(8) 0.0320(5) Uani 1 1 d . . . . .
H3NA H 0.753(4) 0.254(3) 0.7909(14) 0.096(16) Uiso 1 1 d . . . . .
N4A N 0.7383(3) -0.0090(2) 0.55942(9) 0.0605(7) Uani 1 1 d . . . . .
C1A C 0.70982(18) 0.08802(15) 0.75010(8) 0.0294(5) Uani 1 1 d . . . . .
C2A C 0.7754(2) 0.22459(16) 0.73135(9) 0.0353(6) Uani 1 1 d . . . . .
C3A C 0.7182(2) 0.29226(17) 0.70571(10) 0.0407(6) Uani 1 1 d . . . . .
C4A C 0.7595(3) 0.3228(2) 0.66827(12) 0.0607(10) Uani 1 1 d . . . . .
H4A H 0.830016 0.304701 0.658495 0.073 Uiso 1 1 calc R U . . .
C5A C 0.6966(4) 0.3794(2) 0.64571(13) 0.0779(14) Uani 1 1 d . . . . .
H5A H 0.722548 0.399455 0.619759 0.094 Uiso 1 1 calc R U . . .
C6A C 0.5947(3) 0.4074(2) 0.66093(11) 0.0666(11) Uani 1 1 d . . . . .
H6A H 0.551479 0.446461 0.645223 0.080 Uiso 1 1 calc R U . . .
C7A C 0.5557(3) 0.37871(19) 0.69876(10) 0.0472(7) Uani 1 1 d . . . . .
H7A H 0.486597 0.398844 0.709047 0.057 Uiso 1 1 calc R U . . .
C8A C 0.6178(2) 0.32035(15) 0.72171(8) 0.0346(6) Uani 1 1 d . . . . .
C9A C 0.9003(2) 0.23230(19) 0.73464(11) 0.0475(7) Uani 1 1 d . . . . .
H9A H 0.919865 0.290356 0.743499 0.071 Uiso 1 1 calc R U . . .
H9B H 0.928006 0.190877 0.754901 0.071 Uiso 1 1 calc R U . . .
H9C H 0.933915 0.220645 0.707667 0.071 Uiso 1 1 calc R U . . .
C10A C 0.7460(2) 0.10635(16) 0.67647(8) 0.0335(5) Uani 1 1 d . . . . .
C11A C 0.8414(2) 0.06631(18) 0.66166(9) 0.0397(6) Uani 1 1 d . . . . .
H11A H 0.906730 0.064374 0.678064 0.048 Uiso 1 1 calc R U . . .
C12A C 0.8400(3) 0.02943(19) 0.62284(9) 0.0448(7) Uani 1 1 d . . . . .
H12A H 0.903938 0.001596 0.612148 0.054 Uiso 1 1 calc R U . . .
C13A C 0.7434(3) 0.03404(19) 0.60000(9) 0.0431(7) Uani 1 1 d . . . . .
C14A C 0.6496(3) 0.0757(2) 0.61339(10) 0.0475(7) Uani 1 1 d . . . . .
H14A H 0.585218 0.079091 0.596563 0.057 Uiso 1 1 calc R U . . .
C15A C 0.6523(2) 0.11304(18) 0.65258(9) 0.0407(6) Uani 1 1 d . . . . .
H15A H 0.589370 0.143010 0.662690 0.049 Uiso 1 1 calc R U . . .
C16A C 0.6556(2) 0.11850(16) 0.82354(8) 0.0329(5) Uani 1 1 d . . . . .
H16A H 0.676696 0.162443 0.844122 0.039 Uiso 1 1 calc R U . . .
H16B H 0.682517 0.062640 0.833950 0.039 Uiso 1 1 calc R U . . .
C17A C 0.5289(2) 0.11506(16) 0.82134(8) 0.0314(5) Uani 1 1 d . . . . .
H17A H 0.500573 0.101769 0.849310 0.038 Uiso 1 1 calc R U . . .
H17B H 0.507959 0.066737 0.803159 0.038 Uiso 1 1 calc R U . . .
C18A C 0.46887(19) 0.19529(15) 0.80583(8) 0.0281(5) Uani 1 1 d . . . . .
C19A C 0.49906(19) 0.28044(15) 0.82926(8) 0.0287(5) Uani 1 1 d . . . . .
H19A H 0.545595 0.265612 0.853804 0.034 Uiso 1 1 calc R U . . .
C20A C 0.4000(2) 0.33549(17) 0.84397(9) 0.0357(6) Uani 1 1 d . . . . .
H20A H 0.405674 0.343920 0.874198 0.043 Uiso 1 1 calc R U . . .
H20B H 0.404411 0.392499 0.830725 0.043 Uiso 1 1 calc R U . . .
C21A C 0.2869(2) 0.29522(18) 0.83396(9) 0.0370(6) Uani 1 1 d . . . . .
H21A H 0.220661 0.329758 0.842250 0.044 Uiso 1 1 calc R U . . .
C22A C 0.2884(2) 0.26502(17) 0.78862(9) 0.0355(6) Uani 1 1 d . . . . .
H22A H 0.336800 0.299389 0.770301 0.043 Uiso 1 1 calc R U . . .
H22B H 0.213986 0.256544 0.776358 0.043 Uiso 1 1 calc R U . . .
C23A C 0.34319(19) 0.18173(16) 0.80531(7) 0.0303(5) Uani 1 1 d . . . . .
H23A H 0.318497 0.128083 0.791187 0.036 Uiso 1 1 calc R U . . .
C24A C 0.2848(2) 0.19966(18) 0.84737(8) 0.0367(6) Uani 1 1 d . . . . .
C25A C 0.3374(3) 0.1754(2) 0.88843(9) 0.0463(7) Uani 1 1 d . . . . .
H25A H 0.412817 0.198680 0.889786 0.069 Uiso 1 1 calc R U . . .
H25B H 0.292987 0.199092 0.911077 0.069 Uiso 1 1 calc R U . . .
H25C H 0.340175 0.112958 0.890897 0.069 Uiso 1 1 calc R U . . .
C26A C 0.1665(2) 0.1618(2) 0.84662(10) 0.0492(7) Uani 1 1 d . . . . .
H26A H 0.130476 0.176451 0.820426 0.074 Uiso 1 1 calc R U . . .
H26B H 0.170540 0.099429 0.849397 0.074 Uiso 1 1 calc R U . . .
H26C H 0.123353 0.185563 0.869577 0.074 Uiso 1 1 calc R U . . .
B1A B 0.5859(2) 0.27671(18) 0.76438(9) 0.0296(6) Uani 1 1 d . . . . .
S1B S 0.65087(6) 0.61962(5) 0.92694(2) 0.04176(16) Uani 1 1 d . . . . .
O1B O 0.86816(13) 0.42152(11) 0.88930(5) 0.0299(4) Uani 1 1 d . . . . .
O2B O 0.80782(14) 0.30660(11) 0.84951(5) 0.0304(4) Uani 1 1 d . . . . .
O3B O 1.01627(19) 0.92387(15) 0.86172(9) 0.0683(7) Uani 1 1 d . . . . .
O4B O 0.86611(18) 0.97760(13) 0.83779(7) 0.0502(5) Uani 1 1 d . . . . .
N1B N 0.72535(17) 0.59015(13) 0.84953(7) 0.0312(4) Uani 1 1 d . . . . .
N2B N 0.64528(15) 0.47937(13) 0.87904(6) 0.0276(4) Uani 1 1 d . . . . .
N3B N 0.70083(16) 0.44720(13) 0.84271(6) 0.0257(4) Uani 1 1 d . . . . .
H3NB H 0.656(3) 0.410(3) 0.8278(12) 0.076(12) Uiso 1 1 d . . . . .
N4B N 0.9216(2) 0.91718(15) 0.84894(8) 0.0409(5) Uani 1 1 d . . . . .
C1B C 0.6755(2) 0.56215(16) 0.88498(8) 0.0309(5) Uani 1 1 d . . . . .
C2B C 0.71799(19) 0.52521(15) 0.81632(7) 0.0269(5) Uani 1 1 d . . . . .
C3B C 0.82725(18) 0.50801(15) 0.79406(7) 0.0268(5) Uani 1 1 d . . . . .
C4B C 0.8638(2) 0.55171(16) 0.75954(8) 0.0325(5) Uani 1 1 d . . . . .
H4B H 0.823060 0.598980 0.749036 0.039 Uiso 1 1 calc R U . . .
C5B C 0.9615(2) 0.52529(18) 0.74043(8) 0.0365(6) Uani 1 1 d . . . . .
H5B H 0.986326 0.553390 0.716116 0.044 Uiso 1 1 calc R U . . .
C6B C 1.0226(2) 0.45806(18) 0.75677(8) 0.0362(6) Uani 1 1 d . . . . .
H6B H 1.090065 0.441232 0.743977 0.043 Uiso 1 1 calc R U . . .
C7B C 0.98550(19) 0.41528(17) 0.79171(8) 0.0317(5) Uani 1 1 d . . . . .
H7B H 1.027967 0.369417 0.802721 0.038 Uiso 1 1 calc R U . . .
C8B C 0.88630(19) 0.43910(16) 0.81081(7) 0.0276(5) Uani 1 1 d . . . . .
C9B C 0.6193(2) 0.54134(16) 0.78825(8) 0.0322(5) Uani 1 1 d . . . . .
H9D H 0.616842 0.497363 0.766692 0.048 Uiso 1 1 calc R U . . .
H9E H 0.550714 0.539162 0.804505 0.048 Uiso 1 1 calc R U . . .
H9F H 0.626468 0.597908 0.775451 0.048 Uiso 1 1 calc R U . . .
C10B C 0.7762(2) 0.67212(16) 0.84642(8) 0.0307(5) Uani 1 1 d . . . . .
C11B C 0.8756(2) 0.68466(17) 0.86732(9) 0.0380(6) Uani 1 1 d . . . . .
H11B H 0.910078 0.638317 0.881332 0.046 Uiso 1 1 calc R U . . .
C12B C 0.9242(2) 0.76491(18) 0.86765(9) 0.0412(6) Uani 1 1 d . . . . .
H12B H 0.991793 0.774495 0.881992 0.049 Uiso 1 1 calc R U . . .
C13B C 0.8727(2) 0.83051(16) 0.84682(8) 0.0336(5) Uani 1 1 d . . . . .
C14B C 0.7756(2) 0.81967(18) 0.82519(9) 0.0419(6) Uani 1 1 d . . . . .
H14B H 0.742597 0.866071 0.810753 0.050 Uiso 1 1 calc R U . . .
C15B C 0.7271(2) 0.73907(17) 0.82502(9) 0.0401(6) Uani 1 1 d . . . . .
H15B H 0.660108 0.729745 0.810228 0.048 Uiso 1 1 calc R U . . .
C16B C 0.62742(19) 0.41856(16) 0.91293(8) 0.0290(5) Uani 1 1 d . . . . .
H16C H 0.600466 0.364048 0.901004 0.035 Uiso 1 1 calc R U . . .
H16D H 0.567728 0.441276 0.930853 0.035 Uiso 1 1 calc R U . . .
C17B C 0.72901(19) 0.39891(17) 0.94020(8) 0.0324(5) Uani 1 1 d . . . . .
H17C H 0.753366 0.452949 0.953349 0.039 Uiso 1 1 calc R U . . .
H17D H 0.705240 0.359760 0.962553 0.039 Uiso 1 1 calc R U . . .
C18B C 0.8289(2) 0.35899(16) 0.91851(7) 0.0308(5) Uani 1 1 d . . . . .
C19B C 0.80129(19) 0.27761(16) 0.89177(8) 0.0305(5) Uani 1 1 d . . . . .
H19B H 0.722864 0.260478 0.897560 0.037 Uiso 1 1 calc R U . . .
C20B C 0.8763(2) 0.19828(18) 0.89813(9) 0.0385(6) Uani 1 1 d . . . . .
H20C H 0.829640 0.148770 0.906015 0.046 Uiso 1 1 calc R U . . .
H20D H 0.913538 0.184205 0.871734 0.046 Uiso 1 1 calc R U . . .
C21B C 0.9642(2) 0.2127(2) 0.93138(9) 0.0420(7) Uani 1 1 d . . . . .
H21B H 1.015872 0.163621 0.936068 0.050 Uiso 1 1 calc R U . . .
C22B C 1.0210(2) 0.3003(2) 0.92397(9) 0.0446(7) Uani 1 1 d . . . . .
H22C H 1.023896 0.317955 0.894631 0.053 Uiso 1 1 calc R U . . .
H22D H 1.094279 0.306342 0.937446 0.053 Uiso 1 1 calc R U . . .
C23B C 0.92336(19) 0.34017(19) 0.94871(8) 0.0367(6) Uani 1 1 d . . . . .
H23B H 0.944406 0.389167 0.966970 0.044 Uiso 1 1 calc R U . . .
C24B C 0.9116(2) 0.2518(2) 0.97135(9) 0.0450(7) Uani 1 1 d . . . . .
C25B C 0.7990(2) 0.2172(2) 0.98527(10) 0.0495(8) Uani 1 1 d . . . . .
H25D H 0.746484 0.219881 0.962197 0.074 Uiso 1 1 calc R U . . .
H25E H 0.807266 0.157655 0.994280 0.074 Uiso 1 1 calc R U . . .
H25F H 0.771048 0.251864 1.008246 0.074 Uiso 1 1 calc R U . . .
C26B C 0.9905(3) 0.2464(3) 1.00826(10) 0.0644(10) Uani 1 1 d . . . . .
H26D H 1.063634 0.268193 1.000271 0.097 Uiso 1 1 calc R U . . .
H26E H 0.961070 0.280807 1.031062 0.097 Uiso 1 1 calc R U . . .
H26F H 0.997288 0.186598 1.017097 0.097 Uiso 1 1 calc R U . . .
B1B B 0.8283(2) 0.39735(18) 0.84999(9) 0.0282(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 '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
B1A O1A C18A 108.48(18) . . ?
C19A O2A B1A 109.03(18) . . ?
C1A N1A C10A 122.5(2) . . ?
C1A N1A C2A 112.2(2) . . ?
C10A N1A C2A 125.3(2) . . ?
C1A N2A N3A 108.1(2) . . ?
C1A N2A C16A 124.9(2) . . ?
N3A N2A C16A 116.61(19) . . ?
N2A N3A C2A 104.09(18) . . ?
N2A N3A B1A 115.85(18) . . ?
C2A N3A B1A 107.21(19) . . ?
O4A N4A O3A 123.4(3) . . ?
O4A N4A C13A 118.0(3) . . ?
O3A N4A C13A 118.6(3) . . ?
N1A C1A N2A 107.5(2) . . ?
N1A C1A S1A 126.2(2) . . ?
N2A C1A S1A 126.3(2) . . ?
N1A C2A N3A 98.73(19) . . ?
N1A C2A C3A 111.2(2) . . ?
N3A C2A C3A 105.0(2) . . ?
N1A C2A C9A 111.0(2) . . ?
N3A C2A C9A 113.6(3) . . ?
C3A C2A C9A 115.9(2) . . ?
C8A C3A C4A 121.9(3) . . ?
C8A C3A C2A 114.5(2) . . ?
C4A C3A C2A 123.6(3) . . ?
C5A C4A C3A 119.0(3) . . ?
C4A C5A C6A 120.0(3) . . ?
C7A C6A C5A 120.7(3) . . ?
C6A C7A C8A 120.0(3) . . ?
C3A C8A C7A 118.4(3) . . ?
C3A C8A B1A 113.6(2) . . ?
C7A C8A B1A 127.9(2) . . ?
C15A C10A C11A 121.2(3) . . ?
C15A C10A N1A 118.7(2) . . ?
C11A C10A N1A 120.0(2) . . ?
C12A C11A C10A 119.3(3) . . ?
C13A C12A C11A 118.4(3) . . ?
C14A C13A C12A 123.3(3) . . ?
C14A C13A N4A 117.5(3) . . ?
C12A C13A N4A 119.2(3) . . ?
C13A C14A C15A 117.7(3) . . ?
C10A C15A C14A 120.0(3) . . ?
N2A C16A C17A 116.5(2) . . ?
C16A C17A C18A 117.3(2) . . ?
O1A C18A C23A 108.52(19) . . ?
O1A C18A C17A 106.82(18) . . ?
C23A C18A C17A 111.0(2) . . ?
O1A C18A C19A 104.38(19) . . ?
C23A C18A C19A 110.57(19) . . ?
C17A C18A C19A 115.1(2) . . ?
O2A C19A C20A 110.1(2) . . ?
O2A C19A C18A 104.94(19) . . ?
C20A C19A C18A 116.1(2) . . ?
C21A C20A C19A 113.1(2) . . ?
C20A C21A C22A 108.4(2) . . ?
C20A C21A C24A 110.4(2) . . ?
C22A C21A C24A 88.4(2) . . ?
C21A C22A C23A 86.0(2) . . ?
C18A C23A C22A 107.9(2) . . ?
C18A C23A C24A 114.3(2) . . ?
C22A C23A C24A 87.81(19) . . ?
C25A C24A C26A 107.6(2) . . ?
C25A C24A C21A 118.5(2) . . ?
C26A C24A C21A 112.2(2) . . ?
C25A C24A C23A 122.1(2) . . ?
C26A C24A C23A 109.5(2) . . ?
C21A C24A C23A 85.5(2) . . ?
O1A B1A O2A 107.9(2) . . ?
O1A B1A C8A 118.2(2) . . ?
O2A B1A C8A 120.5(2) . . ?
O1A B1A N3A 106.21(18) . . ?
O2A B1A N3A 105.95(19) . . ?
C8A B1A N3A 95.64(18) . . ?
B1B O1B C18B 107.41(19) . . ?
B1B O2B C19B 107.95(19) . . ?
C1B N1B C10B 122.5(2) . . ?
C1B N1B C2B 111.4(2) . . ?
C10B N1B C2B 126.2(2) . . ?
C1B N2B N3B 108.84(19) . . ?
C1B N2B C16B 123.4(2) . . ?
N3B N2B C16B 116.88(18) . . ?
N2B N3B C2B 104.18(17) . . ?
N2B N3B B1B 117.08(17) . . ?
C2B N3B B1B 108.59(17) . . ?
O4B N4B O3B 123.4(3) . . ?
O4B N4B C13B 118.7(2) . . ?
O3B N4B C13B 117.9(2) . . ?
N2B C1B N1B 107.7(2) . . ?
N2B C1B S1B 125.82(19) . . ?
N1B C1B S1B 126.5(2) . . ?
N1B C2B N3B 98.66(18) . . ?
N1B C2B C9B 111.6(2) . . ?
N3B C2B C9B 111.54(19) . . ?
N1B C2B C3B 114.34(19) . . ?
N3B C2B C3B 104.17(18) . . ?
C9B C2B C3B 115.0(2) . . ?
C4B C3B C8B 122.1(2) . . ?
C4B C3B C2B 124.8(2) . . ?
C8B C3B C2B 113.0(2) . . ?
C3B C4B C5B 118.9(2) . . ?
C6B C5B C4B 120.2(2) . . ?
C5B C6B C7B 120.3(2) . . ?
C6B C7B C8B 120.5(2) . . ?
C7B C8B C3B 117.9(2) . . ?
C7B C8B B1B 128.4(2) . . ?
C3B C8B B1B 113.7(2) . . ?
C15B C10B C11B 120.3(2) . . ?
C15B C10B N1B 122.0(2) . . ?
C11B C10B N1B 117.6(2) . . ?
C12B C11B C10B 119.7(2) . . ?
C13B C12B C11B 118.7(2) . . ?
C14B C13B C12B 122.8(2) . . ?
C14B C13B N4B 118.4(2) . . ?
C12B C13B N4B 118.7(2) . . ?
C13B C14B C15B 118.2(3) . . ?
C10B C15B C14B 120.1(2) . . ?
N2B C16B C17B 116.18(19) . . ?
C18B C17B C16B 116.4(2) . . ?
O1B C18B C17B 106.5(2) . . ?
O1B C18B C23B 107.83(19) . . ?
C17B C18B C23B 111.8(2) . . ?
O1B C18B C19B 104.84(19) . . ?
C17B C18B C19B 114.6(2) . . ?
C23B C18B C19B 110.7(2) . . ?
O2B C19B C20B 110.2(2) . . ?
O2B C19B C18B 104.87(19) . . ?
C20B C19B C18B 116.7(2) . . ?
C21B C20B C19B 112.4(2) . . ?
C20B C21B C22B 109.1(2) . . ?
C20B C21B C24B 111.1(2) . . ?
C22B C21B C24B 87.8(2) . . ?
C21B C22B C23B 86.5(2) . . ?
C18B C23B C22B 108.1(2) . . ?
C18B C23B C24B 113.6(2) . . ?
C22B C23B C24B 87.5(2) . . ?
C25B C24B C26B 107.6(2) . . ?
C25B C24B C21B 117.7(3) . . ?
C26B C24B C21B 111.9(2) . . ?
C25B C24B C23B 121.9(2) . . ?
C26B C24B C23B 111.0(3) . . ?
C21B C24B C23B 85.4(2) . . ?
O1B B1B O2B 109.4(2) . . ?
O1B B1B C8B 117.4(2) . . ?
O2B B1B C8B 118.1(2) . . ?
O1B B1B N3B 107.64(19) . . ?
O2B B1B N3B 106.76(18) . . ?
C8B B1B N3B 95.55(18) . . ?
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
S1A C1A 1.655(2) . ?
O1A B1A 1.422(3) . ?
O1A C18A 1.444(3) . ?
O2A C19A 1.441(3) . ?
O2A B1A 1.442(3) . ?
O3A N4A 1.218(4) . ?
O4A N4A 1.215(4) . ?
N1A C1A 1.353(3) . ?
N1A C10A 1.430(3) . ?
N1A C2A 1.482(3) . ?
N2A C1A 1.366(3) . ?
N2A N3A 1.450(3) . ?
N2A C16A 1.466(3) . ?
N3A C2A 1.498(3) . ?
N3A B1A 1.787(3) . ?
N4A C13A 1.478(4) . ?
C2A C3A 1.511(4) . ?
C2A C9A 1.515(4) . ?
C3A C8A 1.387(4) . ?
C3A C4A 1.395(4) . ?
C4A C5A 1.375(5) . ?
C5A C6A 1.393(5) . ?
C6A C7A 1.386(4) . ?
C7A C8A 1.394(4) . ?
C8A B1A 1.588(4) . ?
C10A C15A 1.373(4) . ?
C10A C11A 1.394(4) . ?
C11A C12A 1.383(4) . ?
C12A C13A 1.381(4) . ?
C13A C14A 1.375(4) . ?
C14A C15A 1.397(4) . ?
C16A C17A 1.530(3) . ?
C17A C18A 1.532(3) . ?
C18A C23A 1.530(3) . ?
C18A C19A 1.574(3) . ?
C19A C20A 1.547(3) . ?
C20A C21A 1.536(4) . ?
C21A C22A 1.542(4) . ?
C21A C24A 1.555(4) . ?
C22A C23A 1.556(4) . ?
C23A C24A 1.558(3) . ?
C24A C25A 1.521(4) . ?
C24A C26A 1.544(4) . ?
S1B C1B 1.655(3) . ?
O1B B1B 1.412(3) . ?
O1B C18B 1.440(3) . ?
O2B B1B 1.439(3) . ?
O2B C19B 1.444(3) . ?
O3B N4B 1.219(3) . ?
O4B N4B 1.212(3) . ?
N1B C1B 1.368(3) . ?
N1B C10B 1.423(3) . ?
N1B C2B 1.481(3) . ?
N2B C1B 1.357(3) . ?
N2B N3B 1.444(3) . ?
N2B C16B 1.467(3) . ?
N3B C2B 1.503(3) . ?
N3B B1B 1.738(3) . ?
N4B C13B 1.478(3) . ?
C2B C9B 1.518(3) . ?
C2B C3B 1.525(3) . ?
C3B C4B 1.382(3) . ?
C3B C8B 1.400(3) . ?
C4B C5B 1.392(4) . ?
C5B C6B 1.388(4) . ?
C6B C7B 1.388(4) . ?
C7B C8B 1.397(3) . ?
C8B B1B 1.589(4) . ?
C10B C15B 1.387(4) . ?
C10B C11B 1.390(4) . ?
C11B C12B 1.383(4) . ?
C12B C13B 1.375(4) . ?
C13B C14B 1.374(4) . ?
C14B C15B 1.388(4) . ?
C16B C17B 1.540(3) . ?
C17B C18B 1.527(3) . ?
C18B C23B 1.529(3) . ?
C18B C19B 1.574(4) . ?
C19B C20B 1.548(3) . ?
C20B C21B 1.527(4) . ?
C21B C22B 1.549(4) . ?
C21B C24B 1.565(4) . ?
C22B C23B 1.553(4) . ?
C23B C24B 1.569(4) . ?
C24B C25B 1.529(4) . ?
C24B C26B 1.530(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3A H3NA O2B 0.85(5) 2.17(5) 3.002(3) 164(4) .
N3B H3NB O2A 0.93(4) 1.89(4) 2.818(3) 176(4) .
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
C1A N2A N3A C2A -29.9(2) . . . . ?
C16A N2A N3A C2A -176.8(2) . . . . ?
C1A N2A N3A B1A 87.5(2) . . . . ?
C16A N2A N3A B1A -59.4(3) . . . . ?
C10A N1A C1A N2A -178.7(2) . . . . ?
C2A N1A C1A N2A 2.4(3) . . . . ?
C10A N1A C1A S1A 3.0(3) . . . . ?
C2A N1A C1A S1A -175.89(18) . . . . ?
N3A N2A C1A N1A 17.5(2) . . . . ?
C16A N2A C1A N1A 160.9(2) . . . . ?
N3A N2A C1A S1A -164.28(17) . . . . ?
C16A N2A C1A S1A -20.9(3) . . . . ?
C1A N1A C2A N3A -19.8(3) . . . . ?
C10A N1A C2A N3A 161.4(2) . . . . ?
C1A N1A C2A C3A -129.7(2) . . . . ?
C10A N1A C2A C3A 51.4(3) . . . . ?
C1A N1A C2A C9A 99.7(3) . . . . ?
C10A N1A C2A C9A -79.2(3) . . . . ?
N2A N3A C2A N1A 28.4(2) . . . . ?
B1A N3A C2A N1A -94.9(2) . . . . ?
N2A N3A C2A C3A 143.2(2) . . . . ?
B1A N3A C2A C3A 19.9(2) . . . . ?
N2A N3A C2A C9A -89.2(2) . . . . ?
B1A N3A C2A C9A 147.5(2) . . . . ?
N1A C2A C3A C8A 91.2(3) . . . . ?
N3A C2A C3A C8A -14.6(3) . . . . ?
C9A C2A C3A C8A -140.8(3) . . . . ?
N1A C2A C3A C4A -86.7(4) . . . . ?
N3A C2A C3A C4A 167.5(3) . . . . ?
C9A C2A C3A C4A 41.3(4) . . . . ?
C8A C3A C4A C5A -3.0(6) . . . . ?
C2A C3A C4A C5A 174.8(4) . . . . ?
C3A C4A C5A C6A 1.9(7) . . . . ?
C4A C5A C6A C7A 0.0(7) . . . . ?
C5A C6A C7A C8A -1.0(6) . . . . ?
C4A C3A C8A C7A 2.0(4) . . . . ?
C2A C3A C8A C7A -175.9(3) . . . . ?
C4A C3A C8A B1A 179.4(3) . . . . ?
C2A C3A C8A B1A 1.5(3) . . . . ?
C6A C7A C8A C3A -0.1(5) . . . . ?
C6A C7A C8A B1A -177.0(3) . . . . ?
C1A N1A C10A C15A 88.4(3) . . . . ?
C2A N1A C10A C15A -92.9(3) . . . . ?
C1A N1A C10A C11A -88.4(3) . . . . ?
C2A N1A C10A C11A 90.3(3) . . . . ?
C15A C10A C11A C12A -2.8(4) . . . . ?
N1A C10A C11A C12A 173.9(2) . . . . ?
C10A C11A C12A C13A 0.2(4) . . . . ?
C11A C12A C13A C14A 2.1(5) . . . . ?
C11A C12A C13A N4A -176.7(3) . . . . ?
O4A N4A C13A C14A 170.9(3) . . . . ?
O3A N4A C13A C14A -7.4(5) . . . . ?
O4A N4A C13A C12A -10.3(5) . . . . ?
O3A N4A C13A C12A 171.5(4) . . . . ?
C12A C13A C14A C15A -1.8(5) . . . . ?
N4A C13A C14A C15A 177.0(3) . . . . ?
C11A C10A C15A C14A 3.1(4) . . . . ?
N1A C10A C15A C14A -173.7(3) . . . . ?
C13A C14A C15A C10A -0.8(4) . . . . ?
C1A N2A C16A C17A -61.5(3) . . . . ?
N3A N2A C16A C17A 79.1(3) . . . . ?
N2A C16A C17A C18A -57.9(3) . . . . ?
B1A O1A C18A C23A 138.4(2) . . . . ?
B1A O1A C18A C17A -101.9(2) . . . . ?
B1A O1A C18A C19A 20.4(2) . . . . ?
C16A C17A C18A O1A 61.7(3) . . . . ?
C16A C17A C18A C23A 179.8(2) . . . . ?
C16A C17A C18A C19A -53.6(3) . . . . ?
B1A O2A C19A C20A -130.4(2) . . . . ?
B1A O2A C19A C18A -4.8(2) . . . . ?
O1A C18A C19A O2A -9.4(2) . . . . ?
C23A C18A C19A O2A -125.9(2) . . . . ?
C17A C18A C19A O2A 107.3(2) . . . . ?
O1A C18A C19A C20A 112.4(2) . . . . ?
C23A C18A C19A C20A -4.1(3) . . . . ?
C17A C18A C19A C20A -130.8(2) . . . . ?
O2A C19A C20A C21A 120.6(2) . . . . ?
C18A C19A C20A C21A 1.6(3) . . . . ?
C19A C20A C21A C22A -46.9(3) . . . . ?
C19A C20A C21A C24A 48.4(3) . . . . ?
C20A C21A C22A C23A 84.8(2) . . . . ?
C24A C21A C22A C23A -26.15(17) . . . . ?
O1A C18A C23A C22A -62.0(2) . . . . ?
C17A C18A C23A C22A -179.1(2) . . . . ?
C19A C18A C23A C22A 51.9(3) . . . . ?
O1A C18A C23A C24A -157.9(2) . . . . ?
C17A C18A C23A C24A 85.0(3) . . . . ?
C19A C18A C23A C24A -44.0(3) . . . . ?
C21A C22A C23A C18A -88.8(2) . . . . ?
C21A C22A C23A C24A 26.10(18) . . . . ?
C20A C21A C24A C25A 41.4(3) . . . . ?
C22A C21A C24A C25A 150.4(2) . . . . ?
C20A C21A C24A C26A 167.8(2) . . . . ?
C22A C21A C24A C26A -83.2(2) . . . . ?
C20A C21A C24A C23A -82.9(2) . . . . ?
C22A C21A C24A C23A 26.12(17) . . . . ?
C18A C23A C24A C25A -38.1(3) . . . . ?
C22A C23A C24A C25A -146.9(3) . . . . ?
C18A C23A C24A C26A -165.2(2) . . . . ?
C22A C23A C24A C26A 86.1(2) . . . . ?
C18A C23A C24A C21A 82.9(2) . . . . ?
C22A C23A C24A C21A -25.88(18) . . . . ?
C18A O1A B1A O2A -24.3(2) . . . . ?
C18A O1A B1A C8A -165.3(2) . . . . ?
C18A O1A B1A N3A 89.0(2) . . . . ?
C19A O2A B1A O1A 17.8(3) . . . . ?
C19A O2A B1A C8A 157.7(2) . . . . ?
C19A O2A B1A N3A -95.6(2) . . . . ?
C3A C8A B1A O1A -101.9(3) . . . . ?
C7A C8A B1A O1A 75.2(4) . . . . ?
C3A C8A B1A O2A 122.2(3) . . . . ?
C7A C8A B1A O2A -60.8(4) . . . . ?
C3A C8A B1A N3A 9.9(3) . . . . ?
C7A C8A B1A N3A -173.0(3) . . . . ?
N2A N3A B1A O1A -12.4(3) . . . . ?
C2A N3A B1A O1A 103.3(2) . . . . ?
N2A N3A B1A O2A 102.2(2) . . . . ?
C2A N3A B1A O2A -142.15(19) . . . . ?
N2A N3A B1A C8A -133.9(2) . . . . ?
C2A N3A B1A C8A -18.2(2) . . . . ?
C1B N2B N3B C2B -28.3(2) . . . . ?
C16B N2B N3B C2B -173.83(19) . . . . ?
C1B N2B N3B B1B 91.6(2) . . . . ?
C16B N2B N3B B1B -53.9(3) . . . . ?
N3B N2B C1B N1B 14.1(3) . . . . ?
C16B N2B C1B N1B 157.0(2) . . . . ?
N3B N2B C1B S1B -168.35(18) . . . . ?
C16B N2B C1B S1B -25.5(3) . . . . ?
C10B N1B C1B N2B -174.1(2) . . . . ?
C2B N1B C1B N2B 6.2(3) . . . . ?
C10B N1B C1B S1B 8.4(4) . . . . ?
C2B N1B C1B S1B -171.29(18) . . . . ?
C1B N1B C2B N3B -22.3(2) . . . . ?
C10B N1B C2B N3B 158.1(2) . . . . ?
C1B N1B C2B C9B 95.1(2) . . . . ?
C10B N1B C2B C9B -84.6(3) . . . . ?
C1B N1B C2B C3B -132.2(2) . . . . ?
C10B N1B C2B C3B 48.2(3) . . . . ?
N2B N3B C2B N1B 28.9(2) . . . . ?
B1B N3B C2B N1B -96.59(19) . . . . ?
N2B N3B C2B C9B -88.5(2) . . . . ?
B1B N3B C2B C9B 146.01(19) . . . . ?
N2B N3B C2B C3B 146.83(17) . . . . ?
B1B N3B C2B C3B 21.4(2) . . . . ?
N1B C2B C3B C4B -89.6(3) . . . . ?
N3B C2B C3B C4B 163.9(2) . . . . ?
C9B C2B C3B C4B 41.5(3) . . . . ?
N1B C2B C3B C8B 93.7(2) . . . . ?
N3B C2B C3B C8B -12.9(3) . . . . ?
C9B C2B C3B C8B -135.3(2) . . . . ?
C8B C3B C4B C5B 1.2(4) . . . . ?
C2B C3B C4B C5B -175.3(2) . . . . ?
C3B C4B C5B C6B -2.2(4) . . . . ?
C4B C5B C6B C7B 1.6(4) . . . . ?
C5B C6B C7B C8B 0.2(4) . . . . ?
C6B C7B C8B C3B -1.2(4) . . . . ?
C6B C7B C8B B1B 178.3(2) . . . . ?
C4B C3B C8B C7B 0.5(4) . . . . ?
C2B C3B C8B C7B 177.3(2) . . . . ?
C4B C3B C8B B1B -179.1(2) . . . . ?
C2B C3B C8B B1B -2.2(3) . . . . ?
C1B N1B C10B C15B -105.3(3) . . . . ?
C2B N1B C10B C15B 74.4(3) . . . . ?
C1B N1B C10B C11B 71.8(3) . . . . ?
C2B N1B C10B C11B -108.6(3) . . . . ?
C15B C10B C11B C12B 1.7(4) . . . . ?
N1B C10B C11B C12B -175.4(3) . . . . ?
C10B C11B C12B C13B -0.5(4) . . . . ?
C11B C12B C13B C14B -0.8(4) . . . . ?
C11B C12B C13B N4B 176.9(3) . . . . ?
O4B N4B C13B C14B 12.3(4) . . . . ?
O3B N4B C13B C14B -167.4(3) . . . . ?
O4B N4B C13B C12B -165.6(3) . . . . ?
O3B N4B C13B C12B 14.7(4) . . . . ?
C12B C13B C14B C15B 1.0(4) . . . . ?
N4B C13B C14B C15B -176.8(3) . . . . ?
C11B C10B C15B C14B -1.5(4) . . . . ?
N1B C10B C15B C14B 175.4(3) . . . . ?
C13B C14B C15B C10B 0.2(4) . . . . ?
C1B N2B C16B C17B -62.4(3) . . . . ?
N3B N2B C16B C17B 77.7(3) . . . . ?
N2B C16B C17B C18B -60.9(3) . . . . ?
B1B O1B C18B C17B -100.7(2) . . . . ?
B1B O1B C18B C23B 139.1(2) . . . . ?
B1B O1B C18B C19B 21.1(2) . . . . ?
C16B C17B C18B O1B 64.0(3) . . . . ?
C16B C17B C18B C23B -178.5(2) . . . . ?
C16B C17B C18B C19B -51.5(3) . . . . ?
B1B O2B C19B C20B -130.6(2) . . . . ?
B1B O2B C19B C18B -4.2(2) . . . . ?
O1B C18B C19B O2B -10.3(2) . . . . ?
C17B C18B C19B O2B 106.1(2) . . . . ?
C23B C18B C19B O2B -126.3(2) . . . . ?
O1B C18B C19B C20B 112.0(2) . . . . ?
C17B C18B C19B C20B -131.6(2) . . . . ?
C23B C18B C19B C20B -4.0(3) . . . . ?
O2B C19B C20B C21B 121.5(2) . . . . ?
C18B C19B C20B C21B 2.0(3) . . . . ?
C19B C20B C21B C22B -47.1(3) . . . . ?
C19B C20B C21B C24B 48.1(3) . . . . ?
C20B C21B C22B C23B 85.0(2) . . . . ?
C24B C21B C22B C23B -26.63(19) . . . . ?
O1B C18B C23B C22B -63.0(3) . . . . ?
C17B C18B C23B C22B -179.7(2) . . . . ?
C19B C18B C23B C22B 51.2(3) . . . . ?
O1B C18B C23B C24B -158.4(2) . . . . ?
C17B C18B C23B C24B 84.9(3) . . . . ?
C19B C18B C23B C24B -44.2(3) . . . . ?
C21B C22B C23B C18B -87.5(2) . . . . ?
C21B C22B C23B C24B 26.6(2) . . . . ?
C20B C21B C24B C25B 40.6(3) . . . . ?
C22B C21B C24B C25B 150.3(2) . . . . ?
C20B C21B C24B C26B 165.9(3) . . . . ?
C22B C21B C24B C26B -84.4(3) . . . . ?
C20B C21B C24B C23B -83.3(2) . . . . ?
C22B C21B C24B C23B 26.38(18) . . . . ?
C18B C23B C24B C25B -37.6(4) . . . . ?
C22B C23B C24B C25B -146.3(3) . . . . ?
C18B C23B C24B C26B -165.9(2) . . . . ?
C22B C23B C24B C26B 85.4(3) . . . . ?
C18B C23B C24B C21B 82.4(2) . . . . ?
C22B C23B C24B C21B -26.30(19) . . . . ?
C18B O1B B1B O2B -24.9(2) . . . . ?
C18B O1B B1B C8B -163.0(2) . . . . ?
C18B O1B B1B N3B 90.8(2) . . . . ?
C19B O2B B1B O1B 17.9(2) . . . . ?
C19B O2B B1B C8B 155.7(2) . . . . ?
C19B O2B B1B N3B -98.3(2) . . . . ?
C7B C8B B1B O1B 81.2(3) . . . . ?
C3B C8B B1B O1B -99.3(3) . . . . ?
C7B C8B B1B O2B -53.3(3) . . . . ?
C3B C8B B1B O2B 126.2(2) . . . . ?
C7B C8B B1B N3B -165.7(2) . . . . ?
C3B C8B B1B N3B 13.8(2) . . . . ?
N2B N3B B1B O1B -17.8(3) . . . . ?
C2B N3B B1B O1B 99.7(2) . . . . ?
N2B N3B B1B O2B 99.5(2) . . . . ?
C2B N3B B1B O2B -142.96(19) . . . . ?
N2B N3B B1B C8B -138.90(19) . . . . ?
C2B N3B B1B C8B -21.4(2) . . . . ?
