# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

 
data_AnRe159_ref_a
# 1. Submission Details


_publ_contact_author_name         'Prof. Dr. Holger Braunschweig'
_publ_contact_author_address
;
Institut für Anorganische Chemie
Universität Würzburg
Am Hubland
97074 Würzburg, Germany
;
_publ_contact_author_email        H.Braunschweig@uni-wuerzburg.de
_publ_contact_author_fax          +49-931-3184623
_publ_contact_author_phone        +49-931-3185260
_publ_requested_journal           ?
_publ_section_title               ?
_publ_section_abstract            ?

loop_
_publ_author_name
'Braunschweig, Holger'
;  Institut fuer Anorganische Chemie
   Universitaet Wuerzburg
   Am Hubland
   D-97074 Wuerzburg, Germany
;
'Prieschl, Dominic'
;  Institut fuer Anorganische Chemie
   Universitaet Wuerzburg
   Am Hubland
   D-97074 Wuerzburg, Germany
;
'Rempel, Anna'
;  Institut fuer Anorganische Chemie
   Universitaet Wuerzburg
   Am Hubland
   D-97074 Wuerzburg, Germany
;
_audit_creation_method           'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H52 B2 F3 N3'
_chemical_formula_sum            'C46 H52 B2 F3 N3'
_chemical_formula_weight         725.52

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   8.36154(12)
_cell_length_b                   13.32837(19)
_cell_length_c                   18.5663(2)
_cell_angle_alpha                74.6571(12)
_cell_angle_beta                 78.6214(12)
_cell_angle_gamma                85.0559(11)
_cell_volume                     1954.91(5)
_cell_formula_units_Z            2.00
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    25857
_cell_measurement_theta_min      2.5370
_cell_measurement_theta_max      76.9830
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             772.000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.641
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian

_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (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_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number             40282
_diffrn_reflns_av_unetI/netI      0.0282
_diffrn_reflns_av_R_equivalents   0.0372
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          2.510
_diffrn_reflns_theta_max          72.125
_diffrn_reflns_theta_full         67.685
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.998
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              7701
_reflns_number_gt                 6990
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'


_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0474P)²+0.6847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          7701
_refine_ls_number_parameters      498
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0414
_refine_ls_R_factor_gt            0.0382
_refine_ls_wR_factor_ref          0.1017
_refine_ls_wR_factor_gt           0.0993
_refine_ls_goodness_of_fit_ref    1.052
_refine_ls_restrained_S_all       1.052
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
C5 C 0.55414(14) 0.72386(9) 0.96003(7) 0.0211(2) Uani 1 1 d . . . . .
H5 H 0.460390 0.720464 0.996995 0.025 Uiso 1 1 calc R U . . .
C6 C 0.57651(14) 0.65467(9) 0.91455(6) 0.0184(2) Uani 1 1 d . . . . .
C7 C 0.44069(14) 0.58233(9) 0.92293(7) 0.0214(2) Uani 1 1 d . . . . .
H7A H 0.483134 0.511738 0.932155 0.032 Uiso 1 1 calc R U . . .
H7B H 0.396068 0.599585 0.877147 0.032 Uiso 1 1 calc R U . . .
H7C H 0.356590 0.589695 0.964815 0.032 Uiso 1 1 calc R U . . .
C8 C 0.98650(15) 0.74592(10) 0.79000(7) 0.0240(3) Uani 1 1 d . . . . .
H8A H 0.985718 0.814890 0.757102 0.036 Uiso 1 1 calc R U . . .
H8B H 0.991432 0.695808 0.760728 0.036 Uiso 1 1 calc R U . . .
H8C H 1.080014 0.735661 0.814288 0.036 Uiso 1 1 calc R U . . .
C1_1 C 0.71983(14) 0.65567(9) 0.85874(6) 0.0178(2) Uani 1 1 d . . . . .
C2_1 C 0.83258(14) 0.73236(9) 0.84969(7) 0.0197(2) Uani 1 1 d . . . . .
C3_1 C 0.80552(15) 0.80173(9) 0.89607(7) 0.0220(2) Uani 1 1 d . . . . .
H3_1 H 0.882172 0.851606 0.889147 0.026 Uiso 1 1 calc R U . . .
C4_1 C 0.66763(15) 0.79829(9) 0.95211(7) 0.0227(2) Uani 1 1 d . . . . .
C9_1 C 0.63643(17) 0.87477(11) 1.00083(8) 0.0325(3) Uani 1 1 d . . . . .
H9A_1 H 0.711241 0.930294 0.979924 0.049 Uiso 1 1 calc R U . . .
H9B_1 H 0.651711 0.839956 1.051458 0.049 Uiso 1 1 calc R U . . .
H9C_1 H 0.526491 0.902735 1.002111 0.049 Uiso 1 1 calc R U . . .
C10_1 C 0.80157(14) 0.45160(9) 0.84843(6) 0.0179(2) Uani 1 1 d . . . . .
C15_1 C 0.94177(14) 0.42659(9) 0.88315(7) 0.0216(2) Uani 1 1 d . . . . .
C14_1 C 0.98557(15) 0.32298(10) 0.91445(7) 0.0246(3) Uani 1 1 d . . . . .
H14_1 H 1.078337 0.308608 0.936533 0.030 Uiso 1 1 calc R U . . .
C13_1 C 0.89524(15) 0.24071(10) 0.91369(7) 0.0246(3) Uani 1 1 d . . . . .
C12_1 C 0.75626(15) 0.26457(9) 0.88168(6) 0.0210(2) Uani 1 1 d . . . . .
H12_1 H 0.692970 0.210676 0.881367 0.025 Uiso 1 1 calc R U . . .
C11_1 C 0.70820(14) 0.36672(9) 0.84992(6) 0.0183(2) Uani 1 1 d . . . . .
C16_1 C 0.55131(14) 0.38337(9) 0.81889(6) 0.0186(2) Uani 1 1 d . . . . .
H16A_1 H 0.484861 0.437361 0.838003 0.022 Uiso 1 1 calc R U . . .
H16B_1 H 0.491294 0.319716 0.837490 0.022 Uiso 1 1 calc R U . . .
C17_1 C 0.94508(18) 0.12905(10) 0.94741(9) 0.0336(3) Uani 1 1 d . . . . .
H17A_1 H 0.871363 0.083334 0.939432 0.050 Uiso 1 1 calc R U . . .
H17B_1 H 0.941536 0.118356 1.000893 0.050 Uiso 1 1 calc R U . . .
H17C_1 H 1.053991 0.114532 0.923313 0.050 Uiso 1 1 calc R U . . .
C18_1 C 1.05258(16) 0.50767(10) 0.88737(8) 0.0283(3) Uani 1 1 d . . . . .
H18A_1 H 1.132141 0.474936 0.917874 0.042 Uiso 1 1 calc R U . . .
H18B_1 H 0.988984 0.558850 0.909784 0.042 Uiso 1 1 calc R U . . .
H18C_1 H 1.107081 0.540800 0.837133 0.042 Uiso 1 1 calc R U . . .
C1_2 C 0.57813(13) 0.41436(9) 0.73227(6) 0.0175(2) Uani 1 1 d . . . . .
H1_2 H 0.471327 0.437188 0.718282 0.021 Uiso 1 1 calc R U . . .
C2_2 C 0.66499(15) 0.36322(9) 0.61535(7) 0.0217(2) Uani 1 1 d . . . . .
H2A_2 H 0.566050 0.397766 0.599562 0.026 Uiso 1 1 calc R U . . .
H2AB_2 H 0.690048 0.303666 0.593771 0.026 Uiso 1 1 calc R U . . .
C3_2 C 0.80403(15) 0.43776(9) 0.58541(7) 0.0228(2) Uani 1 1 d . . . . .
H3A_2 H 0.906307 0.399600 0.592431 0.027 Uiso 1 1 calc R U . . .
H3AB_2 H 0.808881 0.467407 0.531388 0.027 Uiso 1 1 calc R U . . .
C4_2 C 0.87157(14) 0.61463(9) 0.58118(6) 0.0174(2) Uani 1 1 d . . . . .
C5_2 C 0.79926(14) 0.68688(9) 0.52619(6) 0.0195(2) Uani 1 1 d . . . . .
C6_2 C 0.88297(15) 0.77594(9) 0.48467(7) 0.0217(2) Uani 1 1 d . . . . .
H6_2 H 0.836005 0.823849 0.447674 0.026 Uiso 1 1 calc R U . . .
C7_2 C 1.03475(15) 0.79517(9) 0.49701(7) 0.0223(2) Uani 1 1 d . . . . .
C8_2 C 1.10521(14) 0.72103(9) 0.55104(7) 0.0215(2) Uani 1 1 d . . . . .
H8_2 H 1.207450 0.732571 0.559301 0.026 Uiso 1 1 calc R U . . .
C9_2 C 1.02692(14) 0.62985(9) 0.59317(6) 0.0191(2) Uani 1 1 d . . . . .
C10_2 C 1.10868(15) 0.54889(10) 0.64877(7) 0.0262(3) Uani 1 1 d . . . . .
H10A_2 H 1.217300 0.569270 0.646475 0.039 Uiso 1 1 calc R U . . .
H10B_2 H 1.113606 0.483182 0.636188 0.039 Uiso 1 1 calc R U . . .
H10C_2 H 1.047350 0.542518 0.699162 0.039 Uiso 1 1 calc R U . . .
C11_2 C 0.63189(15) 0.67197(11) 0.51245(7) 0.0266(3) Uani 1 1 d . . . . .
H11A_2 H 0.605183 0.727880 0.471509 0.040 Uiso 1 1 calc R U . . .
H11B_2 H 0.552718 0.671609 0.557644 0.040 Uiso 1 1 calc R U . . .
H11C_2 H 0.631342 0.606920 0.499458 0.040 Uiso 1 1 calc R U . . .
C12_2 C 1.12058(17) 0.89379(10) 0.45271(8) 0.0300(3) Uani 1 1 d . . . . .
H12A_2 H 1.228566 0.876512 0.429122 0.045 Uiso 1 1 calc R U . . .
H12B_2 H 1.127371 0.936125 0.486479 0.045 Uiso 1 1 calc R U . . .
H12C_2 H 1.060397 0.931472 0.414333 0.045 Uiso 1 1 calc R U . . .
C13_2 C 0.56313(14) 0.22790(9) 0.72949(6) 0.0182(2) Uani 1 1 d . . . . .
C14_2 C 0.67042(14) 0.14092(9) 0.74643(7) 0.0206(2) Uani 1 1 d . . . . .
C15_2 C 0.60650(16) 0.04279(9) 0.77960(7) 0.0240(3) Uani 1 1 d . . . . .
H15_2 H 0.677745 -0.014447 0.790378 0.029 Uiso 1 1 calc R U . . .
C16_2 C 0.43909(16) 0.02783(9) 0.79709(7) 0.0246(3) Uani 1 1 d . . . . .
C17_2 C 0.33592(15) 0.11421(10) 0.77816(7) 0.0232(2) Uani 1 1 d . . . . .
H17_2 H 0.223839 0.105375 0.788725 0.028 Uiso 1 1 calc R U . . .
C18_2 C 0.39422(14) 0.21370(9) 0.74390(7) 0.0207(2) Uani 1 1 d . . . . .
C19_2 C 0.27200(15) 0.30138(10) 0.72272(8) 0.0263(3) Uani 1 1 d . . . . .
H19A_2 H 0.172862 0.273315 0.718987 0.039 Uiso 1 1 calc R U . . .
H19B_2 H 0.315841 0.347032 0.674713 0.039 Uiso 1 1 calc R U . . .
H19C_2 H 0.249477 0.339595 0.760976 0.039 Uiso 1 1 calc R U . . .
C20_2 C 0.85279(15) 0.15352(10) 0.73000(7) 0.0258(3) Uani 1 1 d . . . . .
H20A_2 H 0.906891 0.086424 0.742937 0.039 Uiso 1 1 calc R U . . .
H20B_2 H 0.879923 0.196556 0.759626 0.039 Uiso 1 1 calc R U . . .
H20C_2 H 0.887500 0.185603 0.676993 0.039 Uiso 1 1 calc R U . . .
C21_2 C 0.37077(19) -0.07843(10) 0.83476(8) 0.0340(3) Uani 1 1 d . . . . .
H21A_2 H 0.270621 -0.083308 0.818197 0.051 Uiso 1 1 calc R U . . .
H21B_2 H 0.350197 -0.088663 0.888895 0.051 Uiso 1 1 calc R U . . .
H21C_2 H 0.448039 -0.130901 0.821148 0.051 Uiso 1 1 calc R U . . .
N5_2 N 0.63772(12) 0.32754(7) 0.69804(5) 0.0180(2) Uani 1 1 d . . . . .
N4_2 N 0.78451(12) 0.52273(7) 0.62428(5) 0.0179(2) Uani 1 1 d . . . . .
C1_3 C 0.61252(14) 0.68967(9) 0.70975(6) 0.0171(2) Uani 1 1 d . . . . .
C2_3 C 0.44565(14) 0.69457(9) 0.70886(6) 0.0200(2) Uani 1 1 d . . . . .
H2_3 H 0.385719 0.634701 0.729067 0.024 Uiso 1 1 calc R U . . .
C3_3 C 0.36830(14) 0.78779(10) 0.67815(7) 0.0216(2) Uani 1 1 d . . . . .
H3_3 H 0.257272 0.790191 0.677104 0.026 Uiso 1 1 calc R U . . .
C4_3 C 0.45697(15) 0.87767(9) 0.64893(6) 0.0208(2) Uani 1 1 d . . . . .
C5_3 C 0.62308(15) 0.87349(9) 0.64918(7) 0.0223(2) Uani 1 1 d . . . . .
H5_3 H 0.682588 0.933591 0.629439 0.027 Uiso 1 1 calc R U . . .
C6_3 C 0.70059(14) 0.77960(9) 0.67890(7) 0.0212(2) Uani 1 1 d . . . . .
H6_3 H 0.812406 0.776876 0.678142 0.025 Uiso 1 1 calc R U . . .
C7_3 C 0.37071(16) 0.97726(10) 0.61601(7) 0.0256(3) Uani 1 1 d . . . . .
B1_3 B 0.69293(15) 0.51044(10) 0.69733(7) 0.0176(2) Uani 1 1 d . . . . .
B2_3 B 0.74049(15) 0.56842(10) 0.81239(7) 0.0174(2) Uani 1 1 d . . . . .
N1_3 N 0.68886(11) 0.59074(7) 0.74108(5) 0.01689(19) Uani 1 1 d . . . . .
F1_3 F 0.33686(12) 0.97985(7) 0.54764(5) 0.0415(2) Uani 1 1 d . . . . .
F2_3 F 0.45575(10) 1.06144(6) 0.60634(5) 0.03281(18) Uani 1 1 d . . . . .
F3_3 F 0.22596(10) 0.99124(6) 0.65976(5) 0.0365(2) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
C5 C6 1.3850(16) . ?
C5 C4_1 1.3915(17) . ?
C5 H5 0.9300 . ?
C6 C1_1 1.4197(16) . ?
C6 C7 1.5110(16) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C2_1 1.5128(16) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C1_1 C2_1 1.4051(16) . ?
C1_1 B2_3 1.5997(16) . ?
C2_1 C3_1 1.3987(17) . ?
C3_1 C4_1 1.3872(18) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C9_1 1.5080(17) . ?
C9_1 H9A_1 0.9600 . ?
C9_1 H9B_1 0.9600 . ?
C9_1 H9C_1 0.9600 . ?
C10_1 C11_1 1.4204(16) . ?
C10_1 C15_1 1.4206(17) . ?
C10_1 B2_3 1.6060(17) . ?
C15_1 C14_1 1.3968(17) . ?
C15_1 C18_1 1.5095(17) . ?
C14_1 C13_1 1.3886(18) . ?
C14_1 H14_1 0.9300 . ?
C13_1 C12_1 1.3833(18) . ?
C13_1 C17_1 1.5110(17) . ?
C12_1 C11_1 1.3919(17) . ?
C12_1 H12_1 0.9300 . ?
C11_1 C16_1 1.5108(16) . ?
C16_1 C1_2 1.5261(15) . ?
C16_1 H16A_1 0.9700 . ?
C16_1 H16B_1 0.9700 . ?
C17_1 H17A_1 0.9600 . ?
C17_1 H17B_1 0.9600 . ?
C17_1 H17C_1 0.9600 . ?
C18_1 H18A_1 0.9600 . ?
C18_1 H18B_1 0.9600 . ?
C18_1 H18C_1 0.9600 . ?
C1_2 N5_2 1.4684(14) . ?
C1_2 B1_3 1.5839(16) . ?
C1_2 H1_2 0.9800 . ?
C2_2 N5_2 1.4592(15) . ?
C2_2 C3_2 1.5165(16) . ?
C2_2 H2A_2 0.9700 . ?
C2_2 H2AB_2 0.9700 . ?
C3_2 N4_2 1.4778(14) . ?
C3_2 H3A_2 0.9700 . ?
C3_2 H3AB_2 0.9700 . ?
C4_2 C5_2 1.3993(16) . ?
C4_2 C9_2 1.4006(16) . ?
C4_2 N4_2 1.4407(14) . ?
C5_2 C6_2 1.3926(17) . ?
C5_2 C11_2 1.5095(17) . ?
C6_2 C7_2 1.3895(18) . ?
C6_2 H6_2 0.9300 . ?
C7_2 C8_2 1.3922(18) . ?
C7_2 C12_2 1.5089(16) . ?
C8_2 C9_2 1.3962(17) . ?
C8_2 H8_2 0.9300 . ?
C9_2 C10_2 1.5030(17) . ?
C10_2 H10A_2 0.9600 . ?
C10_2 H10B_2 0.9600 . ?
C10_2 H10C_2 0.9600 . ?
C11_2 H11A_2 0.9600 . ?
C11_2 H11B_2 0.9600 . ?
C11_2 H11C_2 0.9600 . ?
C12_2 H12A_2 0.9600 . ?
C12_2 H12B_2 0.9600 . ?
C12_2 H12C_2 0.9600 . ?
C13_2 C18_2 1.4044(16) . ?
C13_2 C14_2 1.4095(16) . ?
C13_2 N5_2 1.4431(14) . ?
C14_2 C15_2 1.3927(17) . ?
C14_2 C20_2 1.5100(17) . ?
C15_2 C16_2 1.3925(19) . ?
C15_2 H15_2 0.9300 . ?
C16_2 C17_2 1.3884(18) . ?
C16_2 C21_2 1.5096(17) . ?
C17_2 C18_2 1.3941(17) . ?
C17_2 H17_2 0.9300 . ?
C18_2 C19_2 1.5080(17) . ?
C19_2 H19A_2 0.9600 . ?
C19_2 H19B_2 0.9600 . ?
C19_2 H19C_2 0.9600 . ?
C20_2 H20A_2 0.9600 . ?
C20_2 H20B_2 0.9600 . ?
C20_2 H20C_2 0.9600 . ?
C21_2 H21A_2 0.9600 . ?
C21_2 H21B_2 0.9600 . ?
C21_2 H21C_2 0.9600 . ?
N4_2 B1_3 1.3953(16) . ?
C1_3 C6_3 1.3891(16) . ?
C1_3 C2_3 1.3943(16) . ?
C1_3 N1_3 1.4421(14) . ?
C2_3 C3_3 1.3854(17) . ?
C2_3 H2_3 0.9300 . ?
C3_3 C4_3 1.3891(17) . ?
C3_3 H3_3 0.9300 . ?
C4_3 C5_3 1.3862(17) . ?
C4_3 C7_3 1.4950(17) . ?
C5_3 C6_3 1.3880(17) . ?
C5_3 H5_3 0.9300 . ?
C6_3 H6_3 0.9300 . ?
C7_3 F2_3 1.3331(15) . ?
C7_3 F1_3 1.3452(15) . ?
C7_3 F3_3 1.3463(15) . ?
B1_3 N1_3 1.4999(15) . ?
B2_3 N1_3 1.4222(16) . ?
 
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
C6 C5 C4_1 122.02(11) . . ?
C6 C5 H5 119.0 . . ?
C4_1 C5 H5 119.0 . . ?
C5 C6 C1_1 120.70(10) . . ?
C5 C6 C7 118.31(10) . . ?
C1_1 C6 C7 120.91(10) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2_1 C8 H8A 109.5 . . ?
C2_1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2_1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2_1 C1_1 C6 117.17(10) . . ?
C2_1 C1_1 B2_3 125.56(10) . . ?
C6 C1_1 B2_3 117.27(10) . . ?
C3_1 C2_1 C1_1 120.65(11) . . ?
C3_1 C2_1 C8 116.41(10) . . ?
C1_1 C2_1 C8 122.94(10) . . ?
C4_1 C3_1 C2_1 121.90(11) . . ?
C4_1 C3_1 H3_1 119.1 . . ?
C2_1 C3_1 H3_1 119.1 . . ?
C3_1 C4_1 C5 117.52(11) . . ?
C3_1 C4_1 C9_1 121.89(11) . . ?
C5 C4_1 C9_1 120.54(11) . . ?
C4_1 C9_1 H9A_1 109.5 . . ?
C4_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C4_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C11_1 C10_1 C15_1 116.50(10) . . ?
C11_1 C10_1 B2_3 119.53(10) . . ?
C15_1 C10_1 B2_3 123.89(10) . . ?
C14_1 C15_1 C10_1 120.54(11) . . ?
C14_1 C15_1 C18_1 116.31(11) . . ?
C10_1 C15_1 C18_1 123.14(11) . . ?
C13_1 C14_1 C15_1 122.21(12) . . ?
C13_1 C14_1 H14_1 118.9 . . ?
C15_1 C14_1 H14_1 118.9 . . ?
C12_1 C13_1 C14_1 117.59(11) . . ?
C12_1 C13_1 C17_1 120.94(12) . . ?
C14_1 C13_1 C17_1 121.47(12) . . ?
C13_1 C12_1 C11_1 122.05(11) . . ?
C13_1 C12_1 H12_1 119.0 . . ?
C11_1 C12_1 H12_1 119.0 . . ?
C12_1 C11_1 C10_1 121.07(11) . . ?
C12_1 C11_1 C16_1 117.27(10) . . ?
C10_1 C11_1 C16_1 121.64(10) . . ?
C11_1 C16_1 C1_2 113.38(9) . . ?
C11_1 C16_1 H16A_1 108.9 . . ?
C1_2 C16_1 H16A_1 108.9 . . ?
C11_1 C16_1 H16B_1 108.9 . . ?
C1_2 C16_1 H16B_1 108.9 . . ?
H16A_1 C16_1 H16B_1 107.7 . . ?
C13_1 C17_1 H17A_1 109.5 . . ?
C13_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C13_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C15_1 C18_1 H18A_1 109.5 . . ?
C15_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C15_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
N5_2 C1_2 C16_1 113.34(9) . . ?
N5_2 C1_2 B1_3 110.98(9) . . ?
C16_1 C1_2 B1_3 111.79(9) . . ?
N5_2 C1_2 H1_2 106.8 . . ?
C16_1 C1_2 H1_2 106.8 . . ?
B1_3 C1_2 H1_2 106.8 . . ?
N5_2 C2_2 C3_2 111.39(9) . . ?
N5_2 C2_2 H2A_2 109.3 . . ?
C3_2 C2_2 H2A_2 109.3 . . ?
N5_2 C2_2 H2AB_2 109.3 . . ?
C3_2 C2_2 H2AB_2 109.3 . . ?
H2A_2 C2_2 H2AB_2 108.0 . . ?
N4_2 C3_2 C2_2 112.02(9) . . ?
N4_2 C3_2 H3A_2 109.2 . . ?
C2_2 C3_2 H3A_2 109.2 . . ?
N4_2 C3_2 H3AB_2 109.2 . . ?
C2_2 C3_2 H3AB_2 109.2 . . ?
H3A_2 C3_2 H3AB_2 107.9 . . ?
C5_2 C4_2 C9_2 120.90(11) . . ?
C5_2 C4_2 N4_2 118.66(10) . . ?
C9_2 C4_2 N4_2 120.43(10) . . ?
C6_2 C5_2 C4_2 118.74(11) . . ?
C6_2 C5_2 C11_2 119.53(11) . . ?
C4_2 C5_2 C11_2 121.71(11) . . ?
C7_2 C6_2 C5_2 121.80(11) . . ?
C7_2 C6_2 H6_2 119.1 . . ?
C5_2 C6_2 H6_2 119.1 . . ?
C6_2 C7_2 C8_2 118.23(11) . . ?
C6_2 C7_2 C12_2 120.66(12) . . ?
C8_2 C7_2 C12_2 121.10(12) . . ?
C7_2 C8_2 C9_2 121.94(11) . . ?
C7_2 C8_2 H8_2 119.0 . . ?
C9_2 C8_2 H8_2 119.0 . . ?
C8_2 C9_2 C4_2 118.34(11) . . ?
C8_2 C9_2 C10_2 120.89(11) . . ?
C4_2 C9_2 C10_2 120.76(11) . . ?
C9_2 C10_2 H10A_2 109.5 . . ?
C9_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C9_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C5_2 C11_2 H11A_2 109.5 . . ?
C5_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C5_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C7_2 C12_2 H12A_2 109.5 . . ?
C7_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C7_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C18_2 C13_2 C14_2 119.51(11) . . ?
C18_2 C13_2 N5_2 124.27(10) . . ?
C14_2 C13_2 N5_2 116.22(10) . . ?
C15_2 C14_2 C13_2 119.30(11) . . ?
C15_2 C14_2 C20_2 120.01(11) . . ?
C13_2 C14_2 C20_2 120.68(11) . . ?
C16_2 C15_2 C14_2 121.97(11) . . ?
C16_2 C15_2 H15_2 119.0 . . ?
C14_2 C15_2 H15_2 119.0 . . ?
C17_2 C16_2 C15_2 117.71(11) . . ?
C17_2 C16_2 C21_2 120.69(12) . . ?
C15_2 C16_2 C21_2 121.60(12) . . ?
C16_2 C17_2 C18_2 122.39(11) . . ?
C16_2 C17_2 H17_2 118.8 . . ?
C18_2 C17_2 H17_2 118.8 . . ?
C17_2 C18_2 C13_2 119.03(11) . . ?
C17_2 C18_2 C19_2 118.08(11) . . ?
C13_2 C18_2 C19_2 122.88(11) . . ?
C18_2 C19_2 H19A_2 109.5 . . ?
C18_2 C19_2 H19B_2 109.5 . . ?
H19A_2 C19_2 H19B_2 109.5 . . ?
C18_2 C19_2 H19C_2 109.5 . . ?
H19A_2 C19_2 H19C_2 109.5 . . ?
H19B_2 C19_2 H19C_2 109.5 . . ?
C14_2 C20_2 H20A_2 109.5 . . ?
C14_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
C14_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?
C16_2 C21_2 H21A_2 109.5 . . ?
C16_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
C16_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?
C13_2 N5_2 C2_2 115.11(9) . . ?
C13_2 N5_2 C1_2 119.40(9) . . ?
C2_2 N5_2 C1_2 110.42(9) . . ?
B1_3 N4_2 C4_2 124.71(9) . . ?
B1_3 N4_2 C3_2 121.20(9) . . ?
C4_2 N4_2 C3_2 114.06(9) . . ?
C6_3 C1_3 C2_3 119.02(11) . . ?
C6_3 C1_3 N1_3 122.10(10) . . ?
C2_3 C1_3 N1_3 118.86(10) . . ?
C3_3 C2_3 C1_3 120.62(11) . . ?
C3_3 C2_3 H2_3 119.7 . . ?
C1_3 C2_3 H2_3 119.7 . . ?
C2_3 C3_3 C4_3 119.84(11) . . ?
C2_3 C3_3 H3_3 120.1 . . ?
C4_3 C3_3 H3_3 120.1 . . ?
C5_3 C4_3 C3_3 119.97(11) . . ?
C5_3 C4_3 C7_3 121.21(11) . . ?
C3_3 C4_3 C7_3 118.81(11) . . ?
C4_3 C5_3 C6_3 119.99(11) . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 120.54(11) . . ?
C5_3 C6_3 H6_3 119.7 . . ?
C1_3 C6_3 H6_3 119.7 . . ?
F2_3 C7_3 F1_3 106.40(10) . . ?
F2_3 C7_3 F3_3 106.64(10) . . ?
F1_3 C7_3 F3_3 105.62(10) . . ?
F2_3 C7_3 C4_3 113.45(10) . . ?
F1_3 C7_3 C4_3 112.04(10) . . ?
F3_3 C7_3 C4_3 112.16(10) . . ?
N4_2 B1_3 N1_3 121.69(10) . . ?
N4_2 B1_3 C1_2 119.26(10) . . ?
N1_3 B1_3 C1_2 118.82(10) . . ?
N1_3 B2_3 C1_1 119.90(10) . . ?
N1_3 B2_3 C10_1 118.53(10) . . ?
C1_1 B2_3 C10_1 121.27(10) . . ?
B2_3 N1_3 C1_3 121.81(9) . . ?
B2_3 N1_3 B1_3 122.76(10) . . ?
C1_3 N1_3 B1_3 115.11(9) . . ?
 
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
C4_1 C5 C6 C1_1 1.54(18) . . . . ?
C4_1 C5 C6 C7 -175.16(11) . . . . ?
C5 C6 C1_1 C2_1 -2.83(17) . . . . ?
C7 C6 C1_1 C2_1 173.78(10) . . . . ?
C5 C6 C1_1 B2_3 176.27(10) . . . . ?
C7 C6 C1_1 B2_3 -7.11(16) . . . . ?
C6 C1_1 C2_1 C3_1 2.22(17) . . . . ?
B2_3 C1_1 C2_1 C3_1 -176.81(11) . . . . ?
C6 C1_1 C2_1 C8 -177.04(11) . . . . ?
B2_3 C1_1 C2_1 C8 3.94(18) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.29(18) . . . . ?
C8 C2_1 C3_1 C4_1 179.01(11) . . . . ?
C2_1 C3_1 C4_1 C5 -1.08(18) . . . . ?
C2_1 C3_1 C4_1 C9_1 -178.47(12) . . . . ?
C6 C5 C4_1 C3_1 0.45(18) . . . . ?
C6 C5 C4_1 C9_1 177.88(12) . . . . ?
C11_1 C10_1 C15_1 C14_1 2.03(16) . . . . ?
B2_3 C10_1 C15_1 C14_1 178.88(11) . . . . ?
C11_1 C10_1 C15_1 C18_1 -179.15(11) . . . . ?
B2_3 C10_1 C15_1 C18_1 -2.30(17) . . . . ?
C10_1 C15_1 C14_1 C13_1 -0.45(18) . . . . ?
C18_1 C15_1 C14_1 C13_1 -179.35(12) . . . . ?
C15_1 C14_1 C13_1 C12_1 -1.14(18) . . . . ?
C15_1 C14_1 C13_1 C17_1 179.62(12) . . . . ?
C14_1 C13_1 C12_1 C11_1 1.09(18) . . . . ?
C17_1 C13_1 C12_1 C11_1 -179.67(11) . . . . ?
C13_1 C12_1 C11_1 C10_1 0.55(17) . . . . ?
C13_1 C12_1 C11_1 C16_1 -178.10(10) . . . . ?
C15_1 C10_1 C11_1 C12_1 -2.09(16) . . . . ?
B2_3 C10_1 C11_1 C12_1 -179.08(10) . . . . ?
C15_1 C10_1 C11_1 C16_1 176.51(10) . . . . ?
B2_3 C10_1 C11_1 C16_1 -0.49(15) . . . . ?
C12_1 C11_1 C16_1 C1_2 -106.90(11) . . . . ?
C10_1 C11_1 C16_1 C1_2 74.44(13) . . . . ?
C11_1 C16_1 C1_2 N5_2 74.30(12) . . . . ?
C11_1 C16_1 C1_2 B1_3 -52.03(12) . . . . ?
N5_2 C2_2 C3_2 N4_2 -50.92(14) . . . . ?
C9_2 C4_2 C5_2 C6_2 -1.59(16) . . . . ?
N4_2 C4_2 C5_2 C6_2 179.77(10) . . . . ?
C9_2 C4_2 C5_2 C11_2 -179.93(11) . . . . ?
N4_2 C4_2 C5_2 C11_2 1.42(16) . . . . ?
C4_2 C5_2 C6_2 C7_2 -0.69(17) . . . . ?
C11_2 C5_2 C6_2 C7_2 177.69(11) . . . . ?
C5_2 C6_2 C7_2 C8_2 1.90(17) . . . . ?
C5_2 C6_2 C7_2 C12_2 -178.27(11) . . . . ?
C6_2 C7_2 C8_2 C9_2 -0.88(17) . . . . ?
C12_2 C7_2 C8_2 C9_2 179.29(11) . . . . ?
C7_2 C8_2 C9_2 C4_2 -1.30(17) . . . . ?
C7_2 C8_2 C9_2 C10_2 177.36(11) . . . . ?
C5_2 C4_2 C9_2 C8_2 2.55(16) . . . . ?
N4_2 C4_2 C9_2 C8_2 -178.83(10) . . . . ?
C5_2 C4_2 C9_2 C10_2 -176.11(10) . . . . ?
N4_2 C4_2 C9_2 C10_2 2.51(16) . . . . ?
C18_2 C13_2 C14_2 C15_2 -2.18(16) . . . . ?
N5_2 C13_2 C14_2 C15_2 177.59(10) . . . . ?
C18_2 C13_2 C14_2 C20_2 178.69(11) . . . . ?
N5_2 C13_2 C14_2 C20_2 -1.54(16) . . . . ?
C13_2 C14_2 C15_2 C16_2 -0.41(18) . . . . ?
C20_2 C14_2 C15_2 C16_2 178.73(11) . . . . ?
C14_2 C15_2 C16_2 C17_2 1.99(18) . . . . ?
C14_2 C15_2 C16_2 C21_2 -178.51(11) . . . . ?
C15_2 C16_2 C17_2 C18_2 -1.01(18) . . . . ?
C21_2 C16_2 C17_2 C18_2 179.48(11) . . . . ?
C16_2 C17_2 C18_2 C13_2 -1.52(18) . . . . ?
C16_2 C17_2 C18_2 C19_2 177.48(11) . . . . ?
C14_2 C13_2 C18_2 C17_2 3.11(17) . . . . ?
N5_2 C13_2 C18_2 C17_2 -176.65(10) . . . . ?
C14_2 C13_2 C18_2 C19_2 -175.85(11) . . . . ?
N5_2 C13_2 C18_2 C19_2 4.40(18) . . . . ?
C18_2 C13_2 N5_2 C2_2 -84.16(14) . . . . ?
C14_2 C13_2 N5_2 C2_2 96.08(12) . . . . ?
C18_2 C13_2 N5_2 C1_2 50.78(15) . . . . ?
C14_2 C13_2 N5_2 C1_2 -128.98(11) . . . . ?
C3_2 C2_2 N5_2 C13_2 -154.53(10) . . . . ?
C3_2 C2_2 N5_2 C1_2 66.62(12) . . . . ?
C16_1 C1_2 N5_2 C13_2 44.75(13) . . . . ?
B1_3 C1_2 N5_2 C13_2 171.52(9) . . . . ?
C16_1 C1_2 N5_2 C2_2 -178.40(9) . . . . ?
B1_3 C1_2 N5_2 C2_2 -51.64(12) . . . . ?
C5_2 C4_2 N4_2 B1_3 -98.94(13) . . . . ?
C9_2 C4_2 N4_2 B1_3 82.41(14) . . . . ?
C5_2 C4_2 N4_2 C3_2 83.08(13) . . . . ?
C9_2 C4_2 N4_2 C3_2 -95.57(12) . . . . ?
C2_2 C3_2 N4_2 B1_3 24.72(15) . . . . ?
C2_2 C3_2 N4_2 C4_2 -157.23(10) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.43(17) . . . . ?
N1_3 C1_3 C2_3 C3_3 -178.96(10) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.94(17) . . . . ?
C2_3 C3_3 C4_3 C5_3 1.29(17) . . . . ?
C2_3 C3_3 C4_3 C7_3 179.91(11) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.26(18) . . . . ?
C7_3 C4_3 C5_3 C6_3 -178.85(11) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.13(18) . . . . ?
C2_3 C1_3 C6_3 C5_3 1.47(17) . . . . ?
N1_3 C1_3 C6_3 C5_3 179.95(10) . . . . ?
C5_3 C4_3 C7_3 F2_3 -16.32(16) . . . . ?
C3_3 C4_3 C7_3 F2_3 165.07(10) . . . . ?
C5_3 C4_3 C7_3 F1_3 104.18(14) . . . . ?
C3_3 C4_3 C7_3 F1_3 -74.43(14) . . . . ?
C5_3 C4_3 C7_3 F3_3 -137.22(12) . . . . ?
C3_3 C4_3 C7_3 F3_3 44.17(15) . . . . ?
C4_2 N4_2 B1_3 N1_3 -5.45(18) . . . . ?
C3_2 N4_2 B1_3 N1_3 172.39(10) . . . . ?
C4_2 N4_2 B1_3 C1_2 169.08(10) . . . . ?
C3_2 N4_2 B1_3 C1_2 -13.09(16) . . . . ?
N5_2 C1_2 B1_3 N4_2 25.87(15) . . . . ?
C16_1 C1_2 B1_3 N4_2 153.49(10) . . . . ?
N5_2 C1_2 B1_3 N1_3 -159.45(10) . . . . ?
C16_1 C1_2 B1_3 N1_3 -31.83(14) . . . . ?
C2_1 C1_1 B2_3 N1_3 -86.68(14) . . . . ?
C6 C1_1 B2_3 N1_3 94.30(13) . . . . ?
C2_1 C1_1 B2_3 C10_1 99.72(14) . . . . ?
C6 C1_1 B2_3 C10_1 -79.30(13) . . . . ?
C11_1 C10_1 B2_3 N1_3 -46.57(14) . . . . ?
C15_1 C10_1 B2_3 N1_3 136.67(11) . . . . ?
C11_1 C10_1 B2_3 C1_1 127.12(11) . . . . ?
C15_1 C10_1 B2_3 C1_1 -49.64(15) . . . . ?
C1_1 B2_3 N1_3 C1_3 -2.08(15) . . . . ?
C10_1 B2_3 N1_3 C1_3 171.70(9) . . . . ?
C1_1 B2_3 N1_3 B1_3 -175.31(10) . . . . ?
C10_1 B2_3 N1_3 B1_3 -1.53(15) . . . . ?
C6_3 C1_3 N1_3 B2_3 74.06(14) . . . . ?
C2_3 C1_3 N1_3 B2_3 -107.45(12) . . . . ?
C6_3 C1_3 N1_3 B1_3 -112.22(12) . . . . ?
C2_3 C1_3 N1_3 B1_3 66.26(13) . . . . ?
N4_2 B1_3 N1_3 B2_3 -120.22(12) . . . . ?
C1_2 B1_3 N1_3 B2_3 65.24(14) . . . . ?
N4_2 B1_3 N1_3 C1_3 66.13(14) . . . . ?
C1_2 B1_3 N1_3 C1_3 -108.41(11) . . . . ?
 
_refine_diff_density_max    0.316
_refine_diff_density_min   -0.277
_refine_diff_density_rms    0.042



