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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test_a
_database_code_depnum_ccdc_archive 'CCDC 1993145'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_test_a              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          5 Note
RESPONSE: Reflection affected by beamstop
;
_vrf_PLAT911_test_a              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
RESPONSE: Reflection affected by beamstop
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H53 B2 N5'
_chemical_formula_sum            'C45 H53 B2 N5'
_chemical_formula_weight         685.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.776(4)
_cell_length_b                   12.867(4)
_cell_length_c                   15.077(4)
_cell_angle_alpha                99.007(10)
_cell_angle_beta                 108.967(15)
_cell_angle_gamma                90.735(9)
_cell_volume                     1948.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7869
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.70


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6207
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 2.00 -1.00 0.0350
-1.00 -1.00 1.00 0.0440
2.00 -1.00 -1.00 0.1520
2.00 1.00 -1.00 0.1540
0.00 -2.00 -1.00 0.1070
0.00 2.00 1.00 0.0140
-1.00 1.00 1.00 0.0180
1.00 -2.00 -2.00 0.1480
-1.00 -2.00 -1.00 0.1070
-1.00 2.00 2.00 0.0210
2.00 1.00 0.00 0.1290
2.00 2.00 1.00 0.0890
-1.00 -1.00 -1.00 0.1110
1.00 1.00 1.00 0.0860
-2.00 -1.00 -1.00 0.0910
-1.00 0.00 0.00 0.0610
-1.00 0.00 -2.00 0.1280
1.00 0.00 -1.00 0.1790
-2.00 1.00 -1.00 0.0670
0.00 1.00 -2.00 0.1400
0.00 -1.00 2.00 0.0780
2.00 1.00 -2.00 0.1700
1.00 -2.00 0.00 0.0750

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            31092
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.339
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7667
_reflns_number_gt                5594
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (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)+(0.0650P)²+0.8310P] 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         7667
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1449
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_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
C1_1 C 0.32757(18) 0.74454(15) 0.40249(12) 0.0223(4) Uani 1 1 d . . . . .
C2_1 C 0.24136(18) 0.72645(15) 0.45258(12) 0.0241(4) Uani 1 1 d . . . . .
C3_1 C 0.19374(19) 0.81129(16) 0.49798(12) 0.0263(4) Uani 1 1 d . . . . .
H3_1 H 0.134443 0.797825 0.530337 0.032 Uiso 1 1 calc R U . . .
C4_1 C 0.22999(19) 0.91489(16) 0.49755(13) 0.0280(4) Uani 1 1 d . . . . .
C5_1 C 0.31801(19) 0.93220(16) 0.45011(13) 0.0272(4) Uani 1 1 d . . . . .
H5_1 H 0.345414 1.002583 0.449833 0.033 Uiso 1 1 calc R U . . .
C6_1 C 0.36659(19) 0.84946(15) 0.40335(12) 0.0250(4) Uani 1 1 d . . . . .
C7_1 C 0.4582(2) 0.87525(16) 0.35062(14) 0.0301(4) Uani 1 1 d . . . . .
H00O_1 H 0.415871 0.850299 0.282255 0.045 Uiso 1 1 calc R U . . .
H00P_1 H 0.540115 0.840366 0.373412 0.045 Uiso 1 1 calc R U . . .
H00Q_1 H 0.477715 0.951729 0.362110 0.045 Uiso 1 1 calc R U . . .
C8_1 C 0.2021(2) 0.61593(16) 0.45965(13) 0.0284(4) Uani 1 1 d . . . . .
H00E_1 H 0.139788 0.581822 0.398316 0.043 Uiso 1 1 calc R U . . .
H00F_1 H 0.160617 0.618666 0.508891 0.043 Uiso 1 1 calc R U . . .
H00G_1 H 0.280410 0.575483 0.476331 0.043 Uiso 1 1 calc R U . . .
C9_1 C 0.1811(2) 1.00608(17) 0.54975(15) 0.0368(5) Uani 1 1 d . . . . .
H01F_1 H 0.141823 1.054876 0.506166 0.055 Uiso 1 1 calc R U . . .
H01G_1 H 0.254841 1.043043 0.603140 0.055 Uiso 1 1 calc R U . . .
H01H_1 H 0.114796 0.979621 0.573899 0.055 Uiso 1 1 calc R U . . .
C10_1 C 0.25391(18) 0.57155(15) 0.26014(12) 0.0221(4) Uani 1 1 d . . . . .
C11_1 C 0.25828(18) 0.46140(15) 0.25617(12) 0.0223(4) Uani 1 1 d . . . . .
C12_1 C 0.15256(19) 0.39337(15) 0.19635(12) 0.0251(4) Uani 1 1 d . . . . .
H12_1 H 0.156519 0.319707 0.196660 0.030 Uiso 1 1 calc R U . . .
C13_1 C 0.04099(19) 0.43062(16) 0.13598(13) 0.0278(4) Uani 1 1 d . . . . .
C14_1 C 0.03810(19) 0.53871(16) 0.13797(13) 0.0276(4) Uani 1 1 d . . . . .
H14_1 H -0.036139 0.565343 0.096093 0.033 Uiso 1 1 calc R U . . .
C15_1 C 0.13991(19) 0.60961(15) 0.19902(13) 0.0248(4) Uani 1 1 d . . . . .
C18_1 C 0.1235(2) 0.72597(16) 0.19827(14) 0.0304(5) Uani 1 1 d . . . . .
H00Y_1 H 0.205020 0.760171 0.197746 0.046 Uiso 1 1 calc R U . . .
H16_1 H 0.103896 0.757799 0.255233 0.046 Uiso 1 1 calc R U . . .
H010_1 H 0.051084 0.735397 0.141344 0.046 Uiso 1 1 calc R U . . .
C16_1 C 0.37582(19) 0.41300(15) 0.31826(12) 0.0244(4) Uani 1 1 d . . . . .
H00B_1 H 0.351971 0.337621 0.315107 0.029 Uiso 1 1 calc R U . . .
H00C_1 H 0.396235 0.448330 0.385085 0.029 Uiso 1 1 calc R U . . .
C17_1 C -0.0724(2) 0.35559(17) 0.07227(14) 0.0353(5) Uani 1 1 d . . . . .
H01I_1 H -0.122230 0.387623 0.017672 0.053 Uiso 1 1 calc R U . . .
H01J_1 H -0.130063 0.340443 0.107964 0.053 Uiso 1 1 calc R U . . .
H01K_1 H -0.038820 0.289842 0.049701 0.053 Uiso 1 1 calc R U . . .
C1_2 C 0.49937(18) 0.42131(15) 0.29002(12) 0.0235(4) Uani 1 1 d . . . . .
H1_2 H 0.573139 0.392772 0.337554 0.028 Uiso 1 1 calc R U . . .
N5_2 N 0.48258(16) 0.36108(12) 0.19455(10) 0.0241(4) Uani 1 1 d . . . . .
N4_2 N 0.59855(15) 0.56568(12) 0.22586(10) 0.0235(3) Uani 1 1 d . . . . .
C3_2 C 0.6229(2) 0.48412(15) 0.15416(13) 0.0278(4) Uani 1 1 d . . . . .
H01A_2 H 0.714367 0.495398 0.155091 0.033 Uiso 1 1 calc R U . . .
H01B_2 H 0.563223 0.491749 0.090244 0.033 Uiso 1 1 calc R U . . .
C4_2 C 0.63246(19) 0.67107(15) 0.21575(13) 0.0250(4) Uani 1 1 d . . . . .
C5_2 C 0.5371(2) 0.72564(16) 0.15634(13) 0.0270(4) Uani 1 1 d . . . . .
C6_2 C 0.5722(2) 0.82640(16) 0.14586(14) 0.0328(5) Uani 1 1 d . . . . .
H6_2 H 0.507788 0.864236 0.106517 0.039 Uiso 1 1 calc R U . . .
C7_2 C 0.6985(2) 0.87329(16) 0.19112(15) 0.0360(5) Uani 1 1 d . . . . .
C8_2 C 0.7922(2) 0.81522(17) 0.24659(14) 0.0336(5) Uani 1 1 d . . . . .
H8_2 H 0.879530 0.845564 0.276787 0.040 Uiso 1 1 calc R U . . .
C9_2 C 0.7619(2) 0.71416(16) 0.25925(13) 0.0281(4) Uani 1 1 d . . . . .
C10_2 C 0.8695(2) 0.65324(18) 0.31546(14) 0.0347(5) Uani 1 1 d . . . . .
H00R_2 H 0.917486 0.620186 0.274505 0.052 Uiso 1 1 calc R U . . .
H00W_2 H 0.830798 0.598558 0.338921 0.052 Uiso 1 1 calc R U . . .
H10_2 H 0.930226 0.701339 0.369509 0.052 Uiso 1 1 calc R U . . .
C11_2 C 0.4009(2) 0.67653(17) 0.10247(14) 0.0315(5) Uani 1 1 d . . . . .
H01C_2 H 0.344718 0.730121 0.074063 0.047 Uiso 1 1 calc R U . . .
H01D_2 H 0.364733 0.647834 0.146107 0.047 Uiso 1 1 calc R U . . .
H01E_2 H 0.404420 0.619582 0.052090 0.047 Uiso 1 1 calc R U . . .
C12_2 C 0.7329(3) 0.98398(18) 0.18116(19) 0.0503(7) Uani 1 1 d . . . . .
H01T_2 H 0.824436 0.989974 0.182970 0.075 Uiso 1 1 calc R U . . .
H01U_2 H 0.721715 1.034135 0.233619 0.075 Uiso 1 1 calc R U . . .
H01V_2 H 0.674718 0.999707 0.120424 0.075 Uiso 1 1 calc R U . . .
C13_2 C 0.41283(19) 0.25936(15) 0.16218(13) 0.0252(4) Uani 1 1 d . . . . .
C14_2 C 0.4376(2) 0.17534(16) 0.21375(14) 0.0298(4) Uani 1 1 d . . . . .
C15_2 C 0.3608(2) 0.08153(16) 0.17579(15) 0.0362(5) Uani 1 1 d . . . . .
H15_2 H 0.376634 0.025486 0.211413 0.043 Uiso 1 1 calc R U . . .
C16_2 C 0.2615(2) 0.06587(16) 0.08786(15) 0.0360(5) Uani 1 1 d . . . . .
C17_2 C 0.2404(2) 0.14945(16) 0.03715(14) 0.0318(5) Uani 1 1 d . . . . .
H17_2 H 0.173409 0.140614 -0.023302 0.038 Uiso 1 1 calc R U . . .
C18_2 C 0.3141(2) 0.24508(15) 0.07219(13) 0.0264(4) Uani 1 1 d . . . . .
C19_2 C 0.2873(2) 0.33305(15) 0.01453(13) 0.0288(4) Uani 1 1 d . . . . .
H00J_2 H 0.365831 0.350854 -0.000752 0.043 Uiso 1 1 calc R U . . .
H00M_2 H 0.264798 0.395196 0.051400 0.043 Uiso 1 1 calc R U . . .
H00N_2 H 0.213747 0.310281 -0.044537 0.043 Uiso 1 1 calc R U . . .
C20_2 C 0.5469(2) 0.18391(17) 0.30822(14) 0.0355(5) Uani 1 1 d . . . . .
H01M_2 H 0.568182 0.113082 0.322065 0.053 Uiso 1 1 calc R U . . .
H01N_2 H 0.518444 0.223092 0.358570 0.053 Uiso 1 1 calc R U . . .
H01O_2 H 0.625037 0.221105 0.305247 0.053 Uiso 1 1 calc R U . . .
C21_2 C 0.1819(3) -0.03834(19) 0.04853(19) 0.0518(7) Uani 1 1 d . . . . .
H01Q_2 H 0.114032 -0.033551 -0.012209 0.078 Uiso 1 1 calc R U . . .
H01R_2 H 0.139995 -0.055400 0.093739 0.078 Uiso 1 1 calc R U . . .
H01S_2 H 0.239828 -0.093750 0.038523 0.078 Uiso 1 1 calc R U . . .
C2_2 C 0.6021(2) 0.37319(15) 0.17102(13) 0.0276(4) Uani 1 1 d . . . . .
H00H_2 H 0.596131 0.322210 0.113096 0.033 Uiso 1 1 calc R U . . .
H00I_2 H 0.678438 0.357382 0.223758 0.033 Uiso 1 1 calc R U . . .
B1_3 B 0.5400(2) 0.53994(18) 0.29005(14) 0.0237(5) Uani 1 1 d . . . . .
N1_3 N 0.49915(15) 0.62467(12) 0.35473(10) 0.0220(3) Uani 1 1 d . . . . .
C1_3 C 0.79738(19) 0.69328(15) 0.54076(13) 0.0257(4) Uani 1 1 d . . . . .
B2_3 B 0.3659(2) 0.64833(16) 0.33939(13) 0.0215(4) Uani 1 1 d . . . . .
N2_3 N 0.59094(15) 0.67768(12) 0.43810(10) 0.0228(3) Uani 1 1 d . . . . .
C2_3 C 0.7775(2) 0.78701(16) 0.59321(14) 0.0335(5) Uani 1 1 d . . . . .
H2_3 H 0.696029 0.818689 0.573509 0.040 Uiso 1 1 calc R U . . .
N3_3 N 0.70070(15) 0.63880(12) 0.45490(10) 0.0236(3) Uani 1 1 d . . . . .
C4_3 C 0.9968(2) 0.7875(2) 0.70337(15) 0.0430(6) Uani 1 1 d . . . . .
H01L_3 H 1.065445 0.820167 0.758768 0.052 Uiso 1 1 calc R U . . .
C5_3 C 1.0156(2) 0.6942(2) 0.65184(15) 0.0394(6) Uani 1 1 d . . . . .
H5_3 H 1.096526 0.661951 0.672430 0.047 Uiso 1 1 calc R U . . .
C6_3 C 0.91586(19) 0.64730(17) 0.56958(14) 0.0302(5) Uani 1 1 d . . . . .
H6_3 H 0.929299 0.583767 0.533328 0.036 Uiso 1 1 calc R U . . .
C3_3 C 0.8783(2) 0.83356(18) 0.67466(15) 0.0412(6) Uani 1 1 d . . . . .
H01P_3 H 0.865602 0.897449 0.710820 0.049 Uiso 1 1 calc R U . . .


_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
C1_1 C6_1 1.406(3) . ?
C1_1 C2_1 1.412(3) . ?
C1_1 B2_3 1.583(3) . ?
C2_1 C3_1 1.390(3) . ?
C2_1 C8_1 1.508(3) . ?
C3_1 C4_1 1.386(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.395(3) . ?
C4_1 C9_1 1.507(3) . ?
C5_1 C6_1 1.387(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.517(3) . ?
C7_1 H00O_1 0.9800 . ?
C7_1 H00P_1 0.9800 . ?
C7_1 H00Q_1 0.9800 . ?
C8_1 H00E_1 0.9800 . ?
C8_1 H00F_1 0.9800 . ?
C8_1 H00G_1 0.9800 . ?
C9_1 H01F_1 0.9800 . ?
C9_1 H01G_1 0.9800 . ?
C9_1 H01H_1 0.9800 . ?
C10_1 C11_1 1.411(3) . ?
C10_1 C15_1 1.421(3) . ?
C10_1 B2_3 1.588(3) . ?
C11_1 C12_1 1.392(3) . ?
C11_1 C16_1 1.517(3) . ?
C12_1 C13_1 1.394(3) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.387(3) . ?
C13_1 C17_1 1.505(3) . ?
C14_1 C15_1 1.392(3) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C18_1 1.511(3) . ?
C18_1 H00Y_1 0.9800 . ?
C18_1 H16_1 0.9800 . ?
C18_1 H010_1 0.9800 . ?
C16_1 C1_2 1.531(3) . ?
C16_1 H00B_1 0.9900 . ?
C16_1 H00C_1 0.9900 . ?
C17_1 H01I_1 0.9800 . ?
C17_1 H01J_1 0.9800 . ?
C17_1 H01K_1 0.9800 . ?
C1_2 N5_2 1.478(2) . ?
C1_2 B1_3 1.583(3) . ?
C1_2 H1_2 1.0000 . ?
N5_2 C13_2 1.433(2) . ?
N5_2 C2_2 1.455(3) . ?
N4_2 B1_3 1.391(3) . ?
N4_2 C4_2 1.444(2) . ?
N4_2 C3_2 1.475(2) . ?
C3_2 C2_2 1.515(3) . ?
C3_2 H01A_2 0.9900 . ?
C3_2 H01B_2 0.9900 . ?
C4_2 C9_2 1.398(3) . ?
C4_2 C5_2 1.403(3) . ?
C5_2 C6_2 1.393(3) . ?
C5_2 C11_2 1.501(3) . ?
C6_2 C7_2 1.389(3) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.393(3) . ?
C7_2 C12_2 1.509(3) . ?
C8_2 C9_2 1.393(3) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.507(3) . ?
C10_2 H00R_2 0.9800 . ?
C10_2 H00W_2 0.9800 . ?
C10_2 H10_2 0.9800 . ?
C11_2 H01C_2 0.9800 . ?
C11_2 H01D_2 0.9800 . ?
C11_2 H01E_2 0.9800 . ?
C12_2 H01T_2 0.9800 . ?
C12_2 H01U_2 0.9800 . ?
C12_2 H01V_2 0.9800 . ?
C13_2 C14_2 1.407(3) . ?
C13_2 C18_2 1.409(3) . ?
C14_2 C15_2 1.386(3) . ?
C14_2 C20_2 1.512(3) . ?
C15_2 C16_2 1.390(3) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.394(3) . ?
C16_2 C21_2 1.509(3) . ?
C17_2 C18_2 1.387(3) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.508(3) . ?
C19_2 H00J_2 0.9800 . ?
C19_2 H00M_2 0.9800 . ?
C19_2 H00N_2 0.9800 . ?
C20_2 H01M_2 0.9800 . ?
C20_2 H01N_2 0.9800 . ?
C20_2 H01O_2 0.9800 . ?
C21_2 H01Q_2 0.9800 . ?
C21_2 H01R_2 0.9800 . ?
C21_2 H01S_2 0.9800 . ?
C2_2 H00H_2 0.9900 . ?
C2_2 H00I_2 0.9900 . ?
B1_3 N1_3 1.514(3) . ?
N1_3 N2_3 1.389(2) . ?
N1_3 B2_3 1.424(3) . ?
C1_3 C6_3 1.381(3) . ?
C1_3 C2_3 1.394(3) . ?
C1_3 N3_3 1.440(2) . ?
N2_3 N3_3 1.254(2) . ?
C2_3 C3_3 1.390(3) . ?
C2_3 H2_3 0.9500 . ?
C4_3 C5_3 1.379(3) . ?
C4_3 C3_3 1.382(4) . ?
C4_3 H01L_3 0.9500 . ?
C5_3 C6_3 1.393(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C3_3 H01P_3 0.9500 . ?

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_1 C1_1 C2_1 118.15(17) . . ?
C6_1 C1_1 B2_3 121.97(16) . . ?
C2_1 C1_1 B2_3 119.60(16) . . ?
C3_1 C2_1 C1_1 119.95(18) . . ?
C3_1 C2_1 C8_1 119.10(17) . . ?
C1_1 C2_1 C8_1 120.93(17) . . ?
C4_1 C3_1 C2_1 122.10(18) . . ?
C4_1 C3_1 H3_1 119.0 . . ?
C2_1 C3_1 H3_1 119.0 . . ?
C3_1 C4_1 C5_1 117.65(18) . . ?
C3_1 C4_1 C9_1 121.54(19) . . ?
C5_1 C4_1 C9_1 120.77(19) . . ?
C6_1 C5_1 C4_1 121.80(18) . . ?
C6_1 C5_1 H5_1 119.1 . . ?
C4_1 C5_1 H5_1 119.1 . . ?
C5_1 C6_1 C1_1 120.31(18) . . ?
C5_1 C6_1 C7_1 118.41(17) . . ?
C1_1 C6_1 C7_1 121.24(17) . . ?
C6_1 C7_1 H00O_1 109.5 . . ?
C6_1 C7_1 H00P_1 109.5 . . ?
H00O_1 C7_1 H00P_1 109.5 . . ?
C6_1 C7_1 H00Q_1 109.5 . . ?
H00O_1 C7_1 H00Q_1 109.5 . . ?
H00P_1 C7_1 H00Q_1 109.5 . . ?
C2_1 C8_1 H00E_1 109.5 . . ?
C2_1 C8_1 H00F_1 109.5 . . ?
H00E_1 C8_1 H00F_1 109.5 . . ?
C2_1 C8_1 H00G_1 109.5 . . ?
H00E_1 C8_1 H00G_1 109.5 . . ?
H00F_1 C8_1 H00G_1 109.5 . . ?
C4_1 C9_1 H01F_1 109.5 . . ?
C4_1 C9_1 H01G_1 109.5 . . ?
H01F_1 C9_1 H01G_1 109.5 . . ?
C4_1 C9_1 H01H_1 109.5 . . ?
H01F_1 C9_1 H01H_1 109.5 . . ?
H01G_1 C9_1 H01H_1 109.5 . . ?
C11_1 C10_1 C15_1 117.61(17) . . ?
C11_1 C10_1 B2_3 119.81(16) . . ?
C15_1 C10_1 B2_3 122.18(17) . . ?
C12_1 C11_1 C10_1 120.74(17) . . ?
C12_1 C11_1 C16_1 117.63(17) . . ?
C10_1 C11_1 C16_1 121.61(16) . . ?
C11_1 C12_1 C13_1 121.65(19) . . ?
C11_1 C12_1 H12_1 119.2 . . ?
C13_1 C12_1 H12_1 119.2 . . ?
C14_1 C13_1 C12_1 117.62(18) . . ?
C14_1 C13_1 C17_1 121.67(19) . . ?
C12_1 C13_1 C17_1 120.70(19) . . ?
C13_1 C14_1 C15_1 122.47(18) . . ?
C13_1 C14_1 H14_1 118.8 . . ?
C15_1 C14_1 H14_1 118.8 . . ?
C14_1 C15_1 C10_1 119.85(18) . . ?
C14_1 C15_1 C18_1 117.94(17) . . ?
C10_1 C15_1 C18_1 122.21(17) . . ?
C15_1 C18_1 H00Y_1 109.5 . . ?
C15_1 C18_1 H16_1 109.5 . . ?
H00Y_1 C18_1 H16_1 109.5 . . ?
C15_1 C18_1 H010_1 109.5 . . ?
H00Y_1 C18_1 H010_1 109.5 . . ?
H16_1 C18_1 H010_1 109.5 . . ?
C11_1 C16_1 C1_2 113.96(15) . . ?
C11_1 C16_1 H00B_1 108.8 . . ?
C1_2 C16_1 H00B_1 108.8 . . ?
C11_1 C16_1 H00C_1 108.8 . . ?
C1_2 C16_1 H00C_1 108.8 . . ?
H00B_1 C16_1 H00C_1 107.7 . . ?
C13_1 C17_1 H01I_1 109.5 . . ?
C13_1 C17_1 H01J_1 109.5 . . ?
H01I_1 C17_1 H01J_1 109.5 . . ?
C13_1 C17_1 H01K_1 109.5 . . ?
H01I_1 C17_1 H01K_1 109.5 . . ?
H01J_1 C17_1 H01K_1 109.5 . . ?
N5_2 C1_2 C16_1 112.70(15) . . ?
N5_2 C1_2 B1_3 107.57(14) . . ?
C16_1 C1_2 B1_3 111.35(16) . . ?
N5_2 C1_2 H1_2 108.4 . . ?
C16_1 C1_2 H1_2 108.4 . . ?
B1_3 C1_2 H1_2 108.4 . . ?
C13_2 N5_2 C2_2 116.15(15) . . ?
C13_2 N5_2 C1_2 121.55(15) . . ?
C2_2 N5_2 C1_2 110.24(14) . . ?
B1_3 N4_2 C4_2 125.77(16) . . ?
B1_3 N4_2 C3_2 121.51(16) . . ?
C4_2 N4_2 C3_2 112.56(14) . . ?
N4_2 C3_2 C2_2 112.82(15) . . ?
N4_2 C3_2 H01A_2 109.0 . . ?
C2_2 C3_2 H01A_2 109.0 . . ?
N4_2 C3_2 H01B_2 109.0 . . ?
C2_2 C3_2 H01B_2 109.0 . . ?
H01A_2 C3_2 H01B_2 107.8 . . ?
C9_2 C4_2 C5_2 120.85(18) . . ?
C9_2 C4_2 N4_2 119.70(17) . . ?
C5_2 C4_2 N4_2 119.28(17) . . ?
C6_2 C5_2 C4_2 118.54(19) . . ?
C6_2 C5_2 C11_2 119.99(18) . . ?
C4_2 C5_2 C11_2 121.45(18) . . ?
C7_2 C6_2 C5_2 122.0(2) . . ?
C7_2 C6_2 H6_2 119.0 . . ?
C5_2 C6_2 H6_2 119.0 . . ?
C6_2 C7_2 C8_2 117.90(19) . . ?
C6_2 C7_2 C12_2 121.0(2) . . ?
C8_2 C7_2 C12_2 121.1(2) . . ?
C9_2 C8_2 C7_2 122.2(2) . . ?
C9_2 C8_2 H8_2 118.9 . . ?
C7_2 C8_2 H8_2 118.9 . . ?
C8_2 C9_2 C4_2 118.35(19) . . ?
C8_2 C9_2 C10_2 119.47(19) . . ?
C4_2 C9_2 C10_2 122.12(18) . . ?
C9_2 C10_2 H00R_2 109.5 . . ?
C9_2 C10_2 H00W_2 109.5 . . ?
H00R_2 C10_2 H00W_2 109.5 . . ?
C9_2 C10_2 H10_2 109.5 . . ?
H00R_2 C10_2 H10_2 109.5 . . ?
H00W_2 C10_2 H10_2 109.5 . . ?
C5_2 C11_2 H01C_2 109.5 . . ?
C5_2 C11_2 H01D_2 109.5 . . ?
H01C_2 C11_2 H01D_2 109.5 . . ?
C5_2 C11_2 H01E_2 109.5 . . ?
H01C_2 C11_2 H01E_2 109.5 . . ?
H01D_2 C11_2 H01E_2 109.5 . . ?
C7_2 C12_2 H01T_2 109.5 . . ?
C7_2 C12_2 H01U_2 109.5 . . ?
H01T_2 C12_2 H01U_2 109.5 . . ?
C7_2 C12_2 H01V_2 109.5 . . ?
H01T_2 C12_2 H01V_2 109.5 . . ?
H01U_2 C12_2 H01V_2 109.5 . . ?
C14_2 C13_2 C18_2 119.46(18) . . ?
C14_2 C13_2 N5_2 124.37(17) . . ?
C18_2 C13_2 N5_2 116.17(16) . . ?
C15_2 C14_2 C13_2 118.84(18) . . ?
C15_2 C14_2 C20_2 119.23(18) . . ?
C13_2 C14_2 C20_2 121.92(18) . . ?
C14_2 C15_2 C16_2 122.85(19) . . ?
C14_2 C15_2 H15_2 118.6 . . ?
C16_2 C15_2 H15_2 118.6 . . ?
C15_2 C16_2 C17_2 117.32(19) . . ?
C15_2 C16_2 C21_2 121.0(2) . . ?
C17_2 C16_2 C21_2 121.6(2) . . ?
C18_2 C17_2 C16_2 122.06(19) . . ?
C18_2 C17_2 H17_2 119.0 . . ?
C16_2 C17_2 H17_2 119.0 . . ?
C17_2 C18_2 C13_2 119.42(18) . . ?
C17_2 C18_2 C19_2 119.97(17) . . ?
C13_2 C18_2 C19_2 120.60(18) . . ?
C18_2 C19_2 H00J_2 109.5 . . ?
C18_2 C19_2 H00M_2 109.5 . . ?
H00J_2 C19_2 H00M_2 109.5 . . ?
C18_2 C19_2 H00N_2 109.5 . . ?
H00J_2 C19_2 H00N_2 109.5 . . ?
H00M_2 C19_2 H00N_2 109.5 . . ?
C14_2 C20_2 H01M_2 109.5 . . ?
C14_2 C20_2 H01N_2 109.5 . . ?
H01M_2 C20_2 H01N_2 109.5 . . ?
C14_2 C20_2 H01O_2 109.5 . . ?
H01M_2 C20_2 H01O_2 109.5 . . ?
H01N_2 C20_2 H01O_2 109.5 . . ?
C16_2 C21_2 H01Q_2 109.5 . . ?
C16_2 C21_2 H01R_2 109.5 . . ?
H01Q_2 C21_2 H01R_2 109.5 . . ?
C16_2 C21_2 H01S_2 109.5 . . ?
H01Q_2 C21_2 H01S_2 109.5 . . ?
H01R_2 C21_2 H01S_2 109.5 . . ?
N5_2 C2_2 C3_2 111.12(16) . . ?
N5_2 C2_2 H00H_2 109.4 . . ?
C3_2 C2_2 H00H_2 109.4 . . ?
N5_2 C2_2 H00I_2 109.4 . . ?
C3_2 C2_2 H00I_2 109.4 . . ?
H00H_2 C2_2 H00I_2 108.0 . . ?
N4_2 B1_3 N1_3 121.20(18) . . ?
N4_2 B1_3 C1_2 121.07(17) . . ?
N1_3 B1_3 C1_2 117.38(16) . . ?
N2_3 N1_3 B2_3 116.07(15) . . ?
N2_3 N1_3 B1_3 120.63(15) . . ?
B2_3 N1_3 B1_3 123.07(15) . . ?
C6_3 C1_3 C2_3 120.30(18) . . ?
C6_3 C1_3 N3_3 115.69(18) . . ?
C2_3 C1_3 N3_3 124.01(18) . . ?
N1_3 B2_3 C1_1 121.77(16) . . ?
N1_3 B2_3 C10_1 118.18(17) . . ?
C1_1 B2_3 C10_1 119.98(17) . . ?
N3_3 N2_3 N1_3 111.89(15) . . ?
C3_3 C2_3 C1_3 119.2(2) . . ?
C3_3 C2_3 H2_3 120.4 . . ?
C1_3 C2_3 H2_3 120.4 . . ?
N2_3 N3_3 C1_3 112.65(16) . . ?
C5_3 C4_3 C3_3 120.2(2) . . ?
C5_3 C4_3 H01L_3 119.9 . . ?
C3_3 C4_3 H01L_3 119.9 . . ?
C4_3 C5_3 C6_3 119.9(2) . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C1_3 C6_3 C5_3 119.9(2) . . ?
C1_3 C6_3 H6_3 120.0 . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C4_3 C3_3 C2_3 120.4(2) . . ?
C4_3 C3_3 H01P_3 119.8 . . ?
C2_3 C3_3 H01P_3 119.8 . . ?

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
C6_1 C1_1 C2_1 C3_1 2.4(3) . . . . ?
B2_3 C1_1 C2_1 C3_1 -171.65(16) . . . . ?
C6_1 C1_1 C2_1 C8_1 -176.24(16) . . . . ?
B2_3 C1_1 C2_1 C8_1 9.8(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 -1.2(3) . . . . ?
C8_1 C2_1 C3_1 C4_1 177.39(17) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.5(3) . . . . ?
C2_1 C3_1 C4_1 C9_1 -177.97(18) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.1(3) . . . . ?
C9_1 C4_1 C5_1 C6_1 178.57(18) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.1(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 177.89(17) . . . . ?
C2_1 C1_1 C6_1 C5_1 -1.8(3) . . . . ?
B2_3 C1_1 C6_1 C5_1 172.05(17) . . . . ?
C2_1 C1_1 C6_1 C7_1 -179.54(17) . . . . ?
B2_3 C1_1 C6_1 C7_1 -5.7(3) . . . . ?
C15_1 C10_1 C11_1 C12_1 -1.9(3) . . . . ?
B2_3 C10_1 C11_1 C12_1 171.01(16) . . . . ?
C15_1 C10_1 C11_1 C16_1 179.77(16) . . . . ?
B2_3 C10_1 C11_1 C16_1 -7.4(3) . . . . ?
C10_1 C11_1 C12_1 C13_1 2.3(3) . . . . ?
C16_1 C11_1 C12_1 C13_1 -179.26(16) . . . . ?
C11_1 C12_1 C13_1 C14_1 -0.5(3) . . . . ?
C11_1 C12_1 C13_1 C17_1 -179.69(17) . . . . ?
C12_1 C13_1 C14_1 C15_1 -1.7(3) . . . . ?
C17_1 C13_1 C14_1 C15_1 177.50(18) . . . . ?
C13_1 C14_1 C15_1 C10_1 2.0(3) . . . . ?
C13_1 C14_1 C15_1 C18_1 -177.27(18) . . . . ?
C11_1 C10_1 C15_1 C14_1 -0.3(3) . . . . ?
B2_3 C10_1 C15_1 C14_1 -172.93(16) . . . . ?
C11_1 C10_1 C15_1 C18_1 179.03(17) . . . . ?
B2_3 C10_1 C15_1 C18_1 6.4(3) . . . . ?
C12_1 C11_1 C16_1 C1_2 111.03(19) . . . . ?
C10_1 C11_1 C16_1 C1_2 -70.5(2) . . . . ?
C11_1 C16_1 C1_2 N5_2 -64.5(2) . . . . ?
C11_1 C16_1 C1_2 B1_3 56.5(2) . . . . ?
C16_1 C1_2 N5_2 C13_2 -39.8(2) . . . . ?
B1_3 C1_2 N5_2 C13_2 -162.95(16) . . . . ?
C16_1 C1_2 N5_2 C2_2 179.13(15) . . . . ?
B1_3 C1_2 N5_2 C2_2 56.01(19) . . . . ?
B1_3 N4_2 C3_2 C2_2 -10.9(3) . . . . ?
C4_2 N4_2 C3_2 C2_2 173.56(16) . . . . ?
B1_3 N4_2 C4_2 C9_2 98.8(2) . . . . ?
C3_2 N4_2 C4_2 C9_2 -85.9(2) . . . . ?
B1_3 N4_2 C4_2 C5_2 -86.1(2) . . . . ?
C3_2 N4_2 C4_2 C5_2 89.3(2) . . . . ?
C9_2 C4_2 C5_2 C6_2 -3.6(3) . . . . ?
N4_2 C4_2 C5_2 C6_2 -178.70(16) . . . . ?
C9_2 C4_2 C5_2 C11_2 174.62(17) . . . . ?
N4_2 C4_2 C5_2 C11_2 -0.5(3) . . . . ?
C4_2 C5_2 C6_2 C7_2 1.0(3) . . . . ?
C11_2 C5_2 C6_2 C7_2 -177.29(19) . . . . ?
C5_2 C6_2 C7_2 C8_2 1.5(3) . . . . ?
C5_2 C6_2 C7_2 C12_2 -177.96(18) . . . . ?
C6_2 C7_2 C8_2 C9_2 -1.5(3) . . . . ?
C12_2 C7_2 C8_2 C9_2 178.00(19) . . . . ?
C7_2 C8_2 C9_2 C4_2 -1.1(3) . . . . ?
C7_2 C8_2 C9_2 C10_2 176.47(18) . . . . ?
C5_2 C4_2 C9_2 C8_2 3.7(3) . . . . ?
N4_2 C4_2 C9_2 C8_2 178.71(16) . . . . ?
C5_2 C4_2 C9_2 C10_2 -173.81(17) . . . . ?
N4_2 C4_2 C9_2 C10_2 1.2(3) . . . . ?
C2_2 N5_2 C13_2 C14_2 88.0(2) . . . . ?
C1_2 N5_2 C13_2 C14_2 -50.9(3) . . . . ?
C2_2 N5_2 C13_2 C18_2 -91.6(2) . . . . ?
C1_2 N5_2 C13_2 C18_2 129.53(19) . . . . ?
C18_2 C13_2 C14_2 C15_2 -2.2(3) . . . . ?
N5_2 C13_2 C14_2 C15_2 178.25(19) . . . . ?
C18_2 C13_2 C14_2 C20_2 176.67(19) . . . . ?
N5_2 C13_2 C14_2 C20_2 -2.9(3) . . . . ?
C13_2 C14_2 C15_2 C16_2 1.2(3) . . . . ?
C20_2 C14_2 C15_2 C16_2 -177.6(2) . . . . ?
C14_2 C15_2 C16_2 C17_2 0.0(4) . . . . ?
C14_2 C15_2 C16_2 C21_2 178.9(2) . . . . ?
C15_2 C16_2 C17_2 C18_2 -0.3(3) . . . . ?
C21_2 C16_2 C17_2 C18_2 -179.2(2) . . . . ?
C16_2 C17_2 C18_2 C13_2 -0.6(3) . . . . ?
C16_2 C17_2 C18_2 C19_2 -179.9(2) . . . . ?
C14_2 C13_2 C18_2 C17_2 1.9(3) . . . . ?
N5_2 C13_2 C18_2 C17_2 -178.50(18) . . . . ?
C14_2 C13_2 C18_2 C19_2 -178.81(18) . . . . ?
N5_2 C13_2 C18_2 C19_2 0.8(3) . . . . ?
C13_2 N5_2 C2_2 C3_2 146.77(16) . . . . ?
C1_2 N5_2 C2_2 C3_2 -69.88(19) . . . . ?
N4_2 C3_2 C2_2 N5_2 44.1(2) . . . . ?
C4_2 N4_2 B1_3 N1_3 3.1(3) . . . . ?
C3_2 N4_2 B1_3 N1_3 -171.91(16) . . . . ?
C4_2 N4_2 B1_3 C1_2 176.12(16) . . . . ?
C3_2 N4_2 B1_3 C1_2 1.1(3) . . . . ?
N5_2 C1_2 B1_3 N4_2 -23.0(2) . . . . ?
C16_1 C1_2 B1_3 N4_2 -146.96(18) . . . . ?
N5_2 C1_2 B1_3 N1_3 150.29(16) . . . . ?
C16_1 C1_2 B1_3 N1_3 26.4(2) . . . . ?
N4_2 B1_3 N1_3 N2_3 -80.9(2) . . . . ?
C1_2 B1_3 N1_3 N2_3 105.80(19) . . . . ?
N4_2 B1_3 N1_3 B2_3 104.8(2) . . . . ?
C1_2 B1_3 N1_3 B2_3 -68.5(2) . . . . ?
N2_3 N1_3 B2_3 C1_1 11.5(2) . . . . ?
B1_3 N1_3 B2_3 C1_1 -174.03(16) . . . . ?
N2_3 N1_3 B2_3 C10_1 -165.25(14) . . . . ?
B1_3 N1_3 B2_3 C10_1 9.3(2) . . . . ?
C6_1 C1_1 B2_3 N1_3 63.5(2) . . . . ?
C2_1 C1_1 B2_3 N1_3 -122.75(19) . . . . ?
C6_1 C1_1 B2_3 C10_1 -119.87(19) . . . . ?
C2_1 C1_1 B2_3 C10_1 53.9(2) . . . . ?
C11_1 C10_1 B2_3 N1_3 46.6(2) . . . . ?
C15_1 C10_1 B2_3 N1_3 -140.89(18) . . . . ?
C11_1 C10_1 B2_3 C1_1 -130.19(18) . . . . ?
C15_1 C10_1 B2_3 C1_1 42.3(2) . . . . ?
B2_3 N1_3 N2_3 N3_3 167.67(15) . . . . ?
B1_3 N1_3 N2_3 N3_3 -7.0(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.1(3) . . . . ?
N3_3 C1_3 C2_3 C3_3 -179.32(18) . . . . ?
N1_3 N2_3 N3_3 C1_3 179.59(13) . . . . ?
C6_3 C1_3 N3_3 N2_3 172.70(16) . . . . ?
C2_3 C1_3 N3_3 N2_3 -7.9(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.3(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.6(3) . . . . ?
N3_3 C1_3 C6_3 C5_3 180.00(17) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.2(3) . . . . ?
C5_3 C4_3 C3_3 C2_3 -0.6(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.0(3) . . . . ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.048


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Photo-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AnRe159_ref_a
_database_code_depnum_ccdc_archive 'CCDC 1993146'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_AnRe159_ref_a       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: Reflection affected by beamstop
;
_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


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DoPr009
_database_code_depnum_ccdc_archive 'CCDC 1993147'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H58 B2 N6, C6 H6'
_chemical_formula_sum            'C53 H64 B2 N6'
_chemical_formula_weight         806.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.097(5)
_cell_length_b                   14.799(7)
_cell_length_c                   14.975(5)
_cell_angle_alpha                63.842(16)
_cell_angle_beta                 85.29(2)
_cell_angle_gamma                64.034(18)
_cell_volume                     2319.9(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      26.81


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            40497
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.530
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9500
_reflns_number_gt                7156
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (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.

The asymmetric unit contains a benzene molecule which was modelled as threefold disordered,
using three FVAR summed up to 1 and refined to a 29:33:38 ratio. 
The rings were modelled with AFIX 66 and ADPs restrained with SIMU 0.003

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+0.7733P] 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         9500
_refine_ls_number_parameters     638
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1258
_refine_ls_wR_factor_gt          0.1156
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.049
_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
C1_1 C 0.55630(13) 0.15324(12) 0.24603(12) 0.0283(3) Uani 1 1 d . . . . .
C2_1 C 0.46877(14) 0.12126(12) 0.27879(13) 0.0316(4) Uani 1 1 d . . . . .
C3_1 C 0.46062(16) 0.04303(13) 0.25614(14) 0.0405(4) Uani 1 1 d . . . . .
H3_1 H 0.400303 0.022555 0.277963 0.049 Uiso 1 1 calc R U . . .
C4_1 C 0.53694(17) -0.00592(14) 0.20312(15) 0.0440(5) Uani 1 1 d . . . . .
C5_1 C 0.62485(16) 0.02281(15) 0.17442(15) 0.0434(5) Uani 1 1 d . . . . .
H5_1 H 0.679923 -0.012371 0.140057 0.052 Uiso 1 1 calc R U . . .
C6_1 C 0.63594(15) 0.10150(14) 0.19391(14) 0.0366(4) Uani 1 1 d . . . . .
C7_1 C 0.73065(18) 0.1326(2) 0.15612(18) 0.0579(6) Uani 1 1 d . . . . .
H7A_1 H 0.775154 0.090520 0.119443 0.087 Uiso 1 1 calc R U . . .
H7B_1 H 0.780767 0.114126 0.212999 0.087 Uiso 1 1 calc R U . . .
H7C_1 H 0.698231 0.213600 0.111089 0.087 Uiso 1 1 calc R U . . .
C8_1 C 0.38440(16) 0.16768(14) 0.34012(15) 0.0405(4) Uani 1 1 d . . . . .
H8A_1 H 0.346068 0.119770 0.372988 0.061 Uiso 1 1 calc R U . . .
H8B_1 H 0.327167 0.244346 0.296121 0.061 Uiso 1 1 calc R U . . .
H8C_1 H 0.424968 0.169185 0.391216 0.061 Uiso 1 1 calc R U . . .
C9_1 C 0.5240(2) -0.08842(17) 0.17739(19) 0.0631(7) Uani 1 1 d . . . . .
H9A_1 H 0.506324 -0.056042 0.104400 0.095 Uiso 1 1 calc R U . . .
H9B_1 H 0.461516 -0.104267 0.209653 0.095 Uiso 1 1 calc R U . . .
H9C_1 H 0.595603 -0.158546 0.201400 0.095 Uiso 1 1 calc R U . . .
C11_1 C 0.71662(13) 0.30820(12) 0.27876(11) 0.0239(3) Uani 1 1 d . . . . .
C10_1 C 0.67602(13) 0.22597(12) 0.32100(11) 0.0245(3) Uani 1 1 d . . . . .
C15_1 C 0.73905(14) 0.12842(13) 0.41005(12) 0.0286(3) Uani 1 1 d . . . . .
C14_1 C 0.83389(14) 0.11765(14) 0.45637(13) 0.0334(4) Uani 1 1 d . . . . .
H14_1 H 0.874016 0.052230 0.517432 0.040 Uiso 1 1 calc R U . . .
C13_1 C 0.87162(14) 0.19958(14) 0.41605(13) 0.0333(4) Uani 1 1 d . . . . .
C12_1 C 0.81306(13) 0.29298(13) 0.32577(12) 0.0287(3) Uani 1 1 d . . . . .
H12_1 H 0.840246 0.348225 0.295369 0.034 Uiso 1 1 calc R U . . .
C16_1 C 0.65623(13) 0.41433(12) 0.18215(11) 0.0247(3) Uani 1 1 d . . . . .
H16A_1 H 0.637845 0.394133 0.132811 0.030 Uiso 1 1 calc R U . . .
H16B_1 H 0.709014 0.448502 0.154411 0.030 Uiso 1 1 calc R U . . .
C17_1 C 0.70348(16) 0.03550(14) 0.45996(13) 0.0369(4) Uani 1 1 d . . . . .
H17A_1 H 0.751633 -0.019996 0.524877 0.055 Uiso 1 1 calc R U . . .
H17B_1 H 0.712620 -0.001174 0.417030 0.055 Uiso 1 1 calc R U . . .
H17C_1 H 0.623013 0.067168 0.470484 0.055 Uiso 1 1 calc R U . . .
C18_1 C 0.97050(16) 0.19030(17) 0.46980(15) 0.0459(5) Uani 1 1 d . . . . .
H18A_1 H 1.022506 0.208706 0.422038 0.069 Uiso 1 1 calc R U . . .
H18B_1 H 1.011932 0.113213 0.523219 0.069 Uiso 1 1 calc R U . . .
H18C_1 H 0.941492 0.242954 0.499177 0.069 Uiso 1 1 calc R U . . .
C1_2 C 0.54535(13) 0.50199(12) 0.19503(10) 0.0220(3) Uani 1 1 d . . . . .
H1_2 H 0.501643 0.560470 0.126956 0.026 Uiso 1 1 calc R U . . .
C2_2 C 0.46248(14) 0.62463(13) 0.27289(11) 0.0273(3) Uani 1 1 d . . . . .
H2A_2 H 0.402724 0.674645 0.213380 0.033 Uiso 1 1 calc R U . . .
H2AB_2 H 0.476443 0.672591 0.295128 0.033 Uiso 1 1 calc R U . . .
C3_2 C 0.42057(15) 0.54980(13) 0.35623(11) 0.0285(3) Uani 1 1 d . . . . .
H3A_2 H 0.473588 0.510112 0.419278 0.034 Uiso 1 1 calc R U . . .
H3AB_2 H 0.343930 0.596810 0.367136 0.034 Uiso 1 1 calc R U . . .
C4_2 C 0.34970(13) 0.41135(12) 0.39568(10) 0.0227(3) Uani 1 1 d . . . . .
N4_2 N 0.41355(11) 0.46681(10) 0.33186(8) 0.0217(3) Uani 1 1 d . . . . .
C5_2 C 0.40625(14) 0.31296(13) 0.48524(11) 0.0264(3) Uani 1 1 d . . . . .
N5_2 N 0.56766(11) 0.55781(10) 0.24553(9) 0.0227(3) Uani 1 1 d . . . . .
C6_2 C 0.34315(15) 0.26014(14) 0.54536(12) 0.0322(4) Uani 1 1 d . . . . .
H6_2 H 0.381522 0.192079 0.605035 0.039 Uiso 1 1 calc R U . . .
C7_2 C 0.22661(16) 0.30322(16) 0.52132(12) 0.0363(4) Uani 1 1 d . . . . .
C8_2 C 0.17240(15) 0.40306(16) 0.43470(12) 0.0357(4) Uani 1 1 d . . . . .
H8_2 H 0.091869 0.434626 0.417882 0.043 Uiso 1 1 calc R U . . .
C9_2 C 0.23156(14) 0.45880(14) 0.37143(11) 0.0291(4) Uani 1 1 d . . . . .
C10_2 C 0.16595(15) 0.57010(16) 0.28220(13) 0.0404(4) Uani 1 1 d . . . . .
H10A_2 H 0.117744 0.562430 0.241943 0.061 Uiso 1 1 calc R U . . .
H10B_2 H 0.219755 0.594565 0.241256 0.061 Uiso 1 1 calc R U . . .
H10C_2 H 0.117436 0.626083 0.305044 0.061 Uiso 1 1 calc R U . . .
C11_2 C 0.53058(14) 0.26734(14) 0.51969(12) 0.0334(4) Uani 1 1 d . . . . .
H11A_2 H 0.562611 0.186096 0.563570 0.050 Uiso 1 1 calc R U . . .
H11B_2 H 0.538717 0.304809 0.556788 0.050 Uiso 1 1 calc R U . . .
H11C_2 H 0.571803 0.281265 0.461258 0.050 Uiso 1 1 calc R U . . .
C12_2 C 0.16098(19) 0.24362(19) 0.58856(15) 0.0504(5) Uani 1 1 d . . . . .
H12A_2 H 0.082416 0.299078 0.584133 0.076 Uiso 1 1 calc R U . . .
H12B_2 H 0.198604 0.202551 0.658094 0.076 Uiso 1 1 calc R U . . .
H12C_2 H 0.159229 0.190474 0.567197 0.076 Uiso 1 1 calc R U . . .
C13_2 C 0.64271(13) 0.60945(12) 0.20867(11) 0.0236(3) Uani 1 1 d . . . . .
C14_2 C 0.63613(14) 0.68333(13) 0.10774(11) 0.0281(3) Uani 1 1 d . . . . .
C15_2 C 0.71364(15) 0.72807(14) 0.08144(12) 0.0341(4) Uani 1 1 d . . . . .
H15_2 H 0.710118 0.776682 0.012823 0.041 Uiso 1 1 calc R U . . .
C16_2 C 0.79573(15) 0.70489(14) 0.15087(13) 0.0342(4) Uani 1 1 d . . . . .
C17_2 C 0.79920(14) 0.63341(14) 0.25059(12) 0.0313(4) Uani 1 1 d . . . . .
H17_2 H 0.854624 0.616950 0.299732 0.038 Uiso 1 1 calc R U . . .
C18_2 C 0.72478(14) 0.58536(12) 0.28083(11) 0.0261(3) Uani 1 1 d . . . . .
C19_2 C 0.73055(16) 0.51085(14) 0.39029(11) 0.0336(4) Uani 1 1 d . . . . .
H19A_2 H 0.803999 0.486602 0.426534 0.050 Uiso 1 1 calc R U . . .
H19B_2 H 0.723773 0.444622 0.397612 0.050 Uiso 1 1 calc R U . . .
H19C_2 H 0.667628 0.552788 0.418055 0.050 Uiso 1 1 calc R U . . .
C20_2 C 0.54591(16) 0.71991(14) 0.02682(11) 0.0365(4) Uani 1 1 d . . . . .
H20A_2 H 0.542722 0.786537 -0.032468 0.055 Uiso 1 1 calc R U . . .
H20B_2 H 0.471231 0.738322 0.051250 0.055 Uiso 1 1 calc R U . . .
H20C_2 H 0.564879 0.658738 0.008848 0.055 Uiso 1 1 calc R U . . .
C21_2 C 0.87682(17) 0.75710(18) 0.11941(15) 0.0474(5) Uani 1 1 d . . . . .
H21A_2 H 0.897535 0.767441 0.174439 0.071 Uiso 1 1 calc R U . . .
H21B_2 H 0.839605 0.830356 0.060154 0.071 Uiso 1 1 calc R U . . .
H21C_2 H 0.946162 0.707506 0.103136 0.071 Uiso 1 1 calc R U . . .
B1_3 B 0.46980(14) 0.44381(13) 0.25623(12) 0.0210(3) Uani 1 1 d . . . . .
N1_3 N 0.47085(10) 0.35303(10) 0.23497(8) 0.0208(3) Uani 1 1 d . . . . .
C1_3 C 0.22887(12) 0.52935(13) 0.05447(10) 0.0229(3) Uani 1 1 d . . . . .
B2_3 B 0.56506(15) 0.24485(14) 0.26727(12) 0.0241(4) Uani 1 1 d . . . . .
N2_3 N 0.38260(10) 0.38440(10) 0.16594(9) 0.0217(3) Uani 1 1 d . . . . .
C2_3 C 0.16348(13) 0.64492(13) 0.00550(11) 0.0288(3) Uani 1 1 d . . . . .
H2_3 H 0.179319 0.691029 0.024945 0.035 Uiso 1 1 calc R U . . .
N3_3 N 0.31927(10) 0.48860(10) 0.12872(8) 0.0214(3) Uani 1 1 d . . . . .
C3_3 C 0.07578(14) 0.69483(15) -0.07093(12) 0.0355(4) Uani 1 1 d . . . . .
H3_3 H 0.032179 0.774473 -0.103197 0.043 Uiso 1 1 calc R U . . .
N4_3 N -0.03581(13) 0.67759(15) -0.17767(11) 0.0463(4) Uani 1 1 d . . . . .
C5_3 C 0.11653(14) 0.51223(15) -0.05022(12) 0.0328(4) Uani 1 1 d . . . . .
H5_3 H 0.100807 0.465667 -0.069086 0.039 Uiso 1 1 calc R U . . .
C6_3 C 0.20303(13) 0.46324(14) 0.02611(11) 0.0267(3) Uani 1 1 d . . . . .
H6_3 H 0.245623 0.383530 0.059873 0.032 Uiso 1 1 calc R U . . .
C7_3 C -0.1015(2) 0.7992(2) -0.22867(18) 0.0777(9) Uani 1 1 d . . . . .
H7A_3 H -0.136275 0.826723 -0.179574 0.117 Uiso 1 1 calc R U . . .
H7B_3 H -0.161902 0.820133 -0.278644 0.117 Uiso 1 1 calc R U . . .
H7C_3 H -0.050659 0.832970 -0.262264 0.117 Uiso 1 1 calc R U . . .
C8_3 C -0.04711(16) 0.6105(2) -0.21951(14) 0.0505(5) Uani 1 1 d . . . . .
H8A_3 H -0.061170 0.549642 -0.167028 0.076 Uiso 1 1 calc R U . . .
H8B_3 H 0.023681 0.578240 -0.245767 0.076 Uiso 1 1 calc R U . . .
H8C_3 H -0.111502 0.658232 -0.274070 0.076 Uiso 1 1 calc R U . . .
C4_3 C 0.05062(14) 0.62959(16) -0.10117(12) 0.0346(4) Uani 1 1 d . . . . .
C1_4 C 0.8430(8) 0.1353(7) 0.7044(4) 0.0551(19) Uani 0.286(3) 1 d G U P A 1
H1_4 H 0.840063 0.160505 0.633907 0.066 Uiso 0.286(3) 1 calc R U P A 1
C2_4 C 0.7704(7) 0.0902(7) 0.7564(6) 0.056(2) Uani 0.286(3) 1 d G U P A 1
H2_4 H 0.717810 0.084580 0.721392 0.068 Uiso 0.286(3) 1 calc R U P A 1
C3_4 C 0.7746(7) 0.0533(7) 0.8596(6) 0.056(2) Uani 0.286(3) 1 d G U P A 1
H3_4 H 0.724975 0.022442 0.895088 0.067 Uiso 0.286(3) 1 calc R U P A 1
C4_4 C 0.8515(8) 0.0615(7) 0.9108(4) 0.0543(19) Uani 0.286(3) 1 d G U P A 1
H4_4 H 0.854392 0.036229 0.981300 0.065 Uiso 0.286(3) 1 calc R U P A 1
C5_4 C 0.9241(7) 0.1066(6) 0.8588(5) 0.0546(18) Uani 0.286(3) 1 d G U P A 1
H5_4 H 0.976646 0.112154 0.893817 0.066 Uiso 0.286(3) 1 calc R U P A 1
C6_4 C 0.9198(7) 0.1435(6) 0.7556(6) 0.0592(19) Uani 0.286(3) 1 d G U P A 1
H6_4 H 0.969483 0.174293 0.720121 0.071 Uiso 0.286(3) 1 calc R U P A 1
C1_14 C 0.9149(6) 0.0511(5) 0.7584(4) 0.0817(18) Uani 0.328(3) 1 d G U P B 2
H1_14 H 0.946909 0.026155 0.709424 0.098 Uiso 0.328(3) 1 calc R U P B 2
C2_14 C 0.8195(5) 0.0385(5) 0.7979(5) 0.0732(17) Uani 0.328(3) 1 d G U P B 2
H2_14 H 0.786228 0.004950 0.775834 0.088 Uiso 0.328(3) 1 calc R U P B 2
C3_14 C 0.7727(4) 0.0750(5) 0.8695(5) 0.0618(19) Uani 0.328(3) 1 d G U P B 2
H3_14 H 0.707507 0.066365 0.896499 0.074 Uiso 0.328(3) 1 calc R U P B 2
C4_14 C 0.8214(6) 0.1241(4) 0.9018(4) 0.0612(16) Uani 0.328(3) 1 d G U P B 2
H4_14 H 0.789465 0.148986 0.950755 0.073 Uiso 0.328(3) 1 calc R U P B 2
C5_14 C 0.9169(6) 0.1366(5) 0.8623(5) 0.0635(17) Uani 0.328(3) 1 d G U P B 2
H5_14 H 0.950146 0.170191 0.884347 0.076 Uiso 0.328(3) 1 calc R U P B 2
C6_14 C 0.9636(5) 0.1002(5) 0.7906(5) 0.0698(18) Uani 0.328(3) 1 d G U P B 2
H6_14 H 1.028869 0.108777 0.763681 0.084 Uiso 0.328(3) 1 calc R U P B 2
C1_15 C 0.7636(4) 0.0997(5) 0.7758(4) 0.0526(15) Uani 0.385(3) 1 d G U P C 3
H1_15 H 0.695510 0.105550 0.750717 0.063 Uiso 0.385(3) 1 calc R U P C 3
C2_15 C 0.7796(5) 0.0809(6) 0.8742(4) 0.0568(18) Uani 0.385(3) 1 d G U P C 3
H2_15 H 0.722491 0.073925 0.916409 0.068 Uiso 0.385(3) 1 calc R U P C 3
C3_15 C 0.8792(5) 0.0724(6) 0.9109(3) 0.0644(18) Uani 0.385(3) 1 d G U P C 3
H3_15 H 0.890189 0.059574 0.978152 0.077 Uiso 0.385(3) 1 calc R U P C 3
C4_15 C 0.9628(4) 0.0827(5) 0.8491(4) 0.0644(17) Uani 0.385(3) 1 d G U P C 3
H4_15 H 1.030906 0.076847 0.874204 0.077 Uiso 0.385(3) 1 calc R U P C 3
C5_15 C 0.9468(5) 0.1015(5) 0.7507(4) 0.0586(16) Uani 0.385(3) 1 d G U P C 3
H5_15 H 1.003926 0.108472 0.708512 0.070 Uiso 0.385(3) 1 calc R U P C 3
C6_15 C 0.8472(5) 0.1100(5) 0.7140(3) 0.0571(16) Uani 0.385(3) 1 d G U P C 3
H6_15 H 0.836229 0.122824 0.646767 0.069 Uiso 0.385(3) 1 calc R U P C 3


_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
C1_1 C2_1 1.399(2) . ?
C1_1 C6_1 1.406(2) . ?
C1_1 B2_3 1.573(2) . ?
C2_1 C3_1 1.388(2) . ?
C2_1 C8_1 1.504(2) . ?
C3_1 C4_1 1.377(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.370(3) . ?
C4_1 C9_1 1.508(2) . ?
C5_1 C6_1 1.385(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.492(3) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C11_1 C12_1 1.378(2) . ?
C11_1 C10_1 1.413(2) . ?
C11_1 C16_1 1.511(2) . ?
C10_1 C15_1 1.408(2) . ?
C10_1 B2_3 1.573(2) . ?
C15_1 C14_1 1.386(2) . ?
C15_1 C17_1 1.505(2) . ?
C14_1 C13_1 1.382(2) . ?
C14_1 H14_1 0.9500 . ?
C13_1 C12_1 1.386(2) . ?
C13_1 C18_1 1.504(2) . ?
C12_1 H12_1 0.9500 . ?
C16_1 C1_2 1.534(2) . ?
C16_1 H16A_1 0.9900 . ?
C16_1 H16B_1 0.9900 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C18_1 H18A_1 0.9800 . ?
C18_1 H18B_1 0.9800 . ?
C18_1 H18C_1 0.9800 . ?
C1_2 N5_2 1.4623(18) . ?
C1_2 B1_3 1.569(2) . ?
C1_2 H1_2 1.0000 . ?
C2_2 N5_2 1.454(2) . ?
C2_2 C3_2 1.512(2) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C3_2 N4_2 1.4660(19) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 C9_2 1.391(2) . ?
C4_2 C5_2 1.402(2) . ?
C4_2 N4_2 1.4369(19) . ?
N4_2 B1_3 1.387(2) . ?
C5_2 C6_2 1.388(2) . ?
C5_2 C11_2 1.497(2) . ?
N5_2 C13_2 1.4324(19) . ?
C6_2 C7_2 1.379(3) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.383(3) . ?
C7_2 C12_2 1.506(2) . ?
C8_2 C9_2 1.389(2) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.498(2) . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 C18_2 1.402(2) . ?
C13_2 C14_2 1.403(2) . ?
C14_2 C15_2 1.385(2) . ?
C14_2 C20_2 1.501(2) . ?
C15_2 C16_2 1.379(2) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.388(2) . ?
C16_2 C21_2 1.504(2) . ?
C17_2 C18_2 1.383(2) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.504(2) . ?
C19_2 H19A_2 0.9800 . ?
C19_2 H19B_2 0.9800 . ?
C19_2 H19C_2 0.9800 . ?
C20_2 H20A_2 0.9800 . ?
C20_2 H20B_2 0.9800 . ?
C20_2 H20C_2 0.9800 . ?
C21_2 H21A_2 0.9800 . ?
C21_2 H21B_2 0.9800 . ?
C21_2 H21C_2 0.9800 . ?
B1_3 N1_3 1.506(2) . ?
N1_3 N2_3 1.3867(17) . ?
N1_3 B2_3 1.416(2) . ?
C1_3 C2_3 1.382(2) . ?
C1_3 C6_3 1.390(2) . ?
C1_3 N3_3 1.4148(19) . ?
N2_3 N3_3 1.2548(18) . ?
C2_3 C3_3 1.379(2) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.391(3) . ?
C3_3 H3_3 0.9500 . ?
N4_3 C4_3 1.375(2) . ?
N4_3 C8_3 1.446(3) . ?
N4_3 C7_3 1.450(3) . ?
C5_3 C6_3 1.370(2) . ?
C5_3 C4_3 1.404(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C1_4 C2_4 1.3900 . ?
C1_4 C6_4 1.3900 . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.3900 . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.3900 . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.3900 . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.3900 . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_14 C2_14 1.3900 . ?
C1_14 C6_14 1.3900 . ?
C1_14 H1_14 0.9500 . ?
C2_14 C3_14 1.3900 . ?
C2_14 H2_14 0.9500 . ?
C3_14 C4_14 1.3900 . ?
C3_14 H3_14 0.9500 . ?
C4_14 C5_14 1.3900 . ?
C4_14 H4_14 0.9500 . ?
C5_14 C6_14 1.3900 . ?
C5_14 H5_14 0.9500 . ?
C6_14 H6_14 0.9500 . ?
C1_15 C2_15 1.3900 . ?
C1_15 C6_15 1.3900 . ?
C1_15 H1_15 0.9500 . ?
C2_15 C3_15 1.3900 . ?
C2_15 H2_15 0.9500 . ?
C3_15 C4_15 1.3900 . ?
C3_15 H3_15 0.9500 . ?
C4_15 C5_15 1.3900 . ?
C4_15 H4_15 0.9500 . ?
C5_15 C6_15 1.3900 . ?
C5_15 H5_15 0.9500 . ?
C6_15 H6_15 0.9500 . ?

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
C2_1 C1_1 C6_1 118.39(15) . . ?
C2_1 C1_1 B2_3 120.59(14) . . ?
C6_1 C1_1 B2_3 121.02(15) . . ?
C3_1 C2_1 C1_1 119.46(16) . . ?
C3_1 C2_1 C8_1 118.92(16) . . ?
C1_1 C2_1 C8_1 121.60(14) . . ?
C4_1 C3_1 C2_1 122.28(18) . . ?
C4_1 C3_1 H3_1 118.9 . . ?
C2_1 C3_1 H3_1 118.9 . . ?
C5_1 C4_1 C3_1 117.91(16) . . ?
C5_1 C4_1 C9_1 121.10(19) . . ?
C3_1 C4_1 C9_1 121.0(2) . . ?
C4_1 C5_1 C6_1 122.08(17) . . ?
C4_1 C5_1 H5_1 119.0 . . ?
C6_1 C5_1 H5_1 119.0 . . ?
C5_1 C6_1 C1_1 119.83(17) . . ?
C5_1 C6_1 C7_1 119.09(16) . . ?
C1_1 C6_1 C7_1 121.05(15) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C2_1 C8_1 H8A_1 109.5 . . ?
C2_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C2_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
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 . . ?
C12_1 C11_1 C10_1 120.17(14) . . ?
C12_1 C11_1 C16_1 118.38(14) . . ?
C10_1 C11_1 C16_1 121.46(14) . . ?
C15_1 C10_1 C11_1 117.67(14) . . ?
C15_1 C10_1 B2_3 122.60(14) . . ?
C11_1 C10_1 B2_3 119.72(14) . . ?
C14_1 C15_1 C10_1 120.34(15) . . ?
C14_1 C15_1 C17_1 118.03(15) . . ?
C10_1 C15_1 C17_1 121.59(15) . . ?
C13_1 C14_1 C15_1 121.71(16) . . ?
C13_1 C14_1 H14_1 119.1 . . ?
C15_1 C14_1 H14_1 119.1 . . ?
C14_1 C13_1 C12_1 117.96(15) . . ?
C14_1 C13_1 C18_1 121.33(16) . . ?
C12_1 C13_1 C18_1 120.67(16) . . ?
C11_1 C12_1 C13_1 122.03(15) . . ?
C11_1 C12_1 H12_1 119.0 . . ?
C13_1 C12_1 H12_1 119.0 . . ?
C11_1 C16_1 C1_2 113.53(12) . . ?
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 . . ?
C15_1 C17_1 H17A_1 109.5 . . ?
C15_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C15_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C13_1 C18_1 H18A_1 109.5 . . ?
C13_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C13_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_1 112.29(13) . . ?
N5_2 C1_2 B1_3 109.56(11) . . ?
C16_1 C1_2 B1_3 109.62(12) . . ?
N5_2 C1_2 H1_2 108.4 . . ?
C16_1 C1_2 H1_2 108.4 . . ?
B1_3 C1_2 H1_2 108.4 . . ?
N5_2 C2_2 C3_2 110.97(13) . . ?
N5_2 C2_2 H2A_2 109.4 . . ?
C3_2 C2_2 H2A_2 109.4 . . ?
N5_2 C2_2 H2AB_2 109.4 . . ?
C3_2 C2_2 H2AB_2 109.4 . . ?
H2A_2 C2_2 H2AB_2 108.0 . . ?
N4_2 C3_2 C2_2 111.28(12) . . ?
N4_2 C3_2 H3A_2 109.4 . . ?
C2_2 C3_2 H3A_2 109.4 . . ?
N4_2 C3_2 H3AB_2 109.4 . . ?
C2_2 C3_2 H3AB_2 109.4 . . ?
H3A_2 C3_2 H3AB_2 108.0 . . ?
C9_2 C4_2 C5_2 120.37(14) . . ?
C9_2 C4_2 N4_2 120.03(14) . . ?
C5_2 C4_2 N4_2 119.50(14) . . ?
B1_3 N4_2 C4_2 125.49(12) . . ?
B1_3 N4_2 C3_2 120.61(12) . . ?
C4_2 N4_2 C3_2 113.84(11) . . ?
C6_2 C5_2 C4_2 118.56(15) . . ?
C6_2 C5_2 C11_2 119.61(15) . . ?
C4_2 C5_2 C11_2 121.75(14) . . ?
C13_2 N5_2 C2_2 114.59(12) . . ?
C13_2 N5_2 C1_2 120.28(11) . . ?
C2_2 N5_2 C1_2 110.81(12) . . ?
C7_2 C6_2 C5_2 122.17(16) . . ?
C7_2 C6_2 H6_2 118.9 . . ?
C5_2 C6_2 H6_2 118.9 . . ?
C6_2 C7_2 C8_2 117.87(16) . . ?
C6_2 C7_2 C12_2 120.65(17) . . ?
C8_2 C7_2 C12_2 121.48(18) . . ?
C7_2 C8_2 C9_2 122.31(16) . . ?
C7_2 C8_2 H8_2 118.8 . . ?
C9_2 C8_2 H8_2 118.8 . . ?
C8_2 C9_2 C4_2 118.58(16) . . ?
C8_2 C9_2 C10_2 119.20(16) . . ?
C4_2 C9_2 C10_2 122.16(15) . . ?
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_2 119.55(14) . . ?
C18_2 C13_2 N5_2 116.09(13) . . ?
C14_2 C13_2 N5_2 124.33(14) . . ?
C15_2 C14_2 C13_2 118.88(15) . . ?
C15_2 C14_2 C20_2 118.01(14) . . ?
C13_2 C14_2 C20_2 123.07(14) . . ?
C16_2 C15_2 C14_2 122.62(15) . . ?
C16_2 C15_2 H15_2 118.7 . . ?
C14_2 C15_2 H15_2 118.7 . . ?
C15_2 C16_2 C17_2 117.54(15) . . ?
C15_2 C16_2 C21_2 120.92(16) . . ?
C17_2 C16_2 C21_2 121.54(16) . . ?
C18_2 C17_2 C16_2 122.25(15) . . ?
C18_2 C17_2 H17_2 118.9 . . ?
C16_2 C17_2 H17_2 118.9 . . ?
C17_2 C18_2 C13_2 119.14(14) . . ?
C17_2 C18_2 C19_2 119.93(14) . . ?
C13_2 C18_2 C19_2 120.91(14) . . ?
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 . . ?
N4_2 B1_3 N1_3 121.48(13) . . ?
N4_2 B1_3 C1_2 122.34(13) . . ?
N1_3 B1_3 C1_2 115.93(12) . . ?
N2_3 N1_3 B2_3 118.29(12) . . ?
N2_3 N1_3 B1_3 117.02(11) . . ?
B2_3 N1_3 B1_3 123.76(13) . . ?
C2_3 C1_3 C6_3 118.35(15) . . ?
C2_3 C1_3 N3_3 116.22(13) . . ?
C6_3 C1_3 N3_3 125.42(14) . . ?
N1_3 B2_3 C1_1 120.23(14) . . ?
N1_3 B2_3 C10_1 115.87(13) . . ?
C1_1 B2_3 C10_1 123.87(14) . . ?
N3_3 N2_3 N1_3 110.46(11) . . ?
C3_3 C2_3 C1_3 121.53(16) . . ?
C3_3 C2_3 H2_3 119.2 . . ?
C1_3 C2_3 H2_3 119.2 . . ?
N2_3 N3_3 C1_3 114.60(12) . . ?
C2_3 C3_3 C4_3 120.58(17) . . ?
C2_3 C3_3 H3_3 119.7 . . ?
C4_3 C3_3 H3_3 119.7 . . ?
C4_3 N4_3 C8_3 120.31(17) . . ?
C4_3 N4_3 C7_3 119.16(17) . . ?
C8_3 N4_3 C7_3 119.50(16) . . ?
C6_3 C5_3 C4_3 121.55(16) . . ?
C6_3 C5_3 H5_3 119.2 . . ?
C4_3 C5_3 H5_3 119.2 . . ?
C5_3 C6_3 C1_3 120.47(16) . . ?
C5_3 C6_3 H6_3 119.8 . . ?
C1_3 C6_3 H6_3 119.8 . . ?
N4_3 C7_3 H7A_3 109.5 . . ?
N4_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
N4_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
N4_3 C8_3 H8A_3 109.5 . . ?
N4_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
N4_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
N4_3 C4_3 C3_3 121.57(17) . . ?
N4_3 C4_3 C5_3 120.93(17) . . ?
C3_3 C4_3 C5_3 117.50(16) . . ?
C2_4 C1_4 C6_4 120.0 . . ?
C2_4 C1_4 H1_4 120.0 . . ?
C6_4 C1_4 H1_4 120.0 . . ?
C3_4 C2_4 C1_4 120.0 . . ?
C3_4 C2_4 H2_4 120.0 . . ?
C1_4 C2_4 H2_4 120.0 . . ?
C2_4 C3_4 C4_4 120.0 . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C5_4 C4_4 C3_4 120.0 . . ?
C5_4 C4_4 H4_4 120.0 . . ?
C3_4 C4_4 H4_4 120.0 . . ?
C4_4 C5_4 C6_4 120.0 . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C5_4 C6_4 C1_4 120.0 . . ?
C5_4 C6_4 H6_4 120.0 . . ?
C1_4 C6_4 H6_4 120.0 . . ?
C2_14 C1_14 C6_14 120.0 . . ?
C2_14 C1_14 H1_14 120.0 . . ?
C6_14 C1_14 H1_14 120.0 . . ?
C1_14 C2_14 C3_14 120.0 . . ?
C1_14 C2_14 H2_14 120.0 . . ?
C3_14 C2_14 H2_14 120.0 . . ?
C4_14 C3_14 C2_14 120.0 . . ?
C4_14 C3_14 H3_14 120.0 . . ?
C2_14 C3_14 H3_14 120.0 . . ?
C3_14 C4_14 C5_14 120.0 . . ?
C3_14 C4_14 H4_14 120.0 . . ?
C5_14 C4_14 H4_14 120.0 . . ?
C6_14 C5_14 C4_14 120.0 . . ?
C6_14 C5_14 H5_14 120.0 . . ?
C4_14 C5_14 H5_14 120.0 . . ?
C5_14 C6_14 C1_14 120.0 . . ?
C5_14 C6_14 H6_14 120.0 . . ?
C1_14 C6_14 H6_14 120.0 . . ?
C2_15 C1_15 C6_15 120.0 . . ?
C2_15 C1_15 H1_15 120.0 . . ?
C6_15 C1_15 H1_15 120.0 . . ?
C3_15 C2_15 C1_15 120.0 . . ?
C3_15 C2_15 H2_15 120.0 . . ?
C1_15 C2_15 H2_15 120.0 . . ?
C4_15 C3_15 C2_15 120.0 . . ?
C4_15 C3_15 H3_15 120.0 . . ?
C2_15 C3_15 H3_15 120.0 . . ?
C3_15 C4_15 C5_15 120.0 . . ?
C3_15 C4_15 H4_15 120.0 . . ?
C5_15 C4_15 H4_15 120.0 . . ?
C4_15 C5_15 C6_15 120.0 . . ?
C4_15 C5_15 H5_15 120.0 . . ?
C6_15 C5_15 H5_15 120.0 . . ?
C5_15 C6_15 C1_15 120.0 . . ?
C5_15 C6_15 H6_15 120.0 . . ?
C1_15 C6_15 H6_15 120.0 . . ?

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
C6_1 C1_1 C2_1 C3_1 -2.2(2) . . . . ?
B2_3 C1_1 C2_1 C3_1 177.83(15) . . . . ?
C6_1 C1_1 C2_1 C8_1 176.42(16) . . . . ?
B2_3 C1_1 C2_1 C8_1 -3.5(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.8(3) . . . . ?
C8_1 C2_1 C3_1 C4_1 -177.88(16) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.5(3) . . . . ?
C2_1 C3_1 C4_1 C9_1 -178.41(17) . . . . ?
C3_1 C4_1 C5_1 C6_1 -2.4(3) . . . . ?
C9_1 C4_1 C5_1 C6_1 177.52(18) . . . . ?
C4_1 C5_1 C6_1 C1_1 1.0(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 -177.10(19) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.4(2) . . . . ?
B2_3 C1_1 C6_1 C5_1 -178.67(16) . . . . ?
C2_1 C1_1 C6_1 C7_1 179.41(17) . . . . ?
B2_3 C1_1 C6_1 C7_1 -0.6(3) . . . . ?
C12_1 C11_1 C10_1 C15_1 -1.6(2) . . . . ?
C16_1 C11_1 C10_1 C15_1 178.62(13) . . . . ?
C12_1 C11_1 C10_1 B2_3 179.35(13) . . . . ?
C16_1 C11_1 C10_1 B2_3 -0.4(2) . . . . ?
C11_1 C10_1 C15_1 C14_1 3.3(2) . . . . ?
B2_3 C10_1 C15_1 C14_1 -177.70(14) . . . . ?
C11_1 C10_1 C15_1 C17_1 -179.23(14) . . . . ?
B2_3 C10_1 C15_1 C17_1 -0.2(2) . . . . ?
C10_1 C15_1 C14_1 C13_1 -1.8(2) . . . . ?
C17_1 C15_1 C14_1 C13_1 -179.39(15) . . . . ?
C15_1 C14_1 C13_1 C12_1 -1.4(2) . . . . ?
C15_1 C14_1 C13_1 C18_1 176.47(16) . . . . ?
C10_1 C11_1 C12_1 C13_1 -1.6(2) . . . . ?
C16_1 C11_1 C12_1 C13_1 178.15(14) . . . . ?
C14_1 C13_1 C12_1 C11_1 3.1(2) . . . . ?
C18_1 C13_1 C12_1 C11_1 -174.74(15) . . . . ?
C12_1 C11_1 C16_1 C1_2 -103.88(16) . . . . ?
C10_1 C11_1 C16_1 C1_2 75.89(17) . . . . ?
C11_1 C16_1 C1_2 N5_2 73.43(16) . . . . ?
C11_1 C16_1 C1_2 B1_3 -48.59(16) . . . . ?
N5_2 C2_2 C3_2 N4_2 -51.46(18) . . . . ?
C9_2 C4_2 N4_2 B1_3 -95.24(18) . . . . ?
C5_2 C4_2 N4_2 B1_3 88.50(18) . . . . ?
C9_2 C4_2 N4_2 C3_2 87.74(17) . . . . ?
C5_2 C4_2 N4_2 C3_2 -88.52(16) . . . . ?
C2_2 C3_2 N4_2 B1_3 16.7(2) . . . . ?
C2_2 C3_2 N4_2 C4_2 -166.13(13) . . . . ?
C9_2 C4_2 C5_2 C6_2 4.3(2) . . . . ?
N4_2 C4_2 C5_2 C6_2 -179.43(12) . . . . ?
C9_2 C4_2 C5_2 C11_2 -172.55(14) . . . . ?
N4_2 C4_2 C5_2 C11_2 3.7(2) . . . . ?
C3_2 C2_2 N5_2 C13_2 -150.27(13) . . . . ?
C3_2 C2_2 N5_2 C1_2 69.63(16) . . . . ?
C16_1 C1_2 N5_2 C13_2 52.88(17) . . . . ?
B1_3 C1_2 N5_2 C13_2 174.93(12) . . . . ?
C16_1 C1_2 N5_2 C2_2 -169.61(11) . . . . ?
B1_3 C1_2 N5_2 C2_2 -47.55(16) . . . . ?
C4_2 C5_2 C6_2 C7_2 -2.1(2) . . . . ?
C11_2 C5_2 C6_2 C7_2 174.89(15) . . . . ?
C5_2 C6_2 C7_2 C8_2 -0.7(2) . . . . ?
C5_2 C6_2 C7_2 C12_2 -179.87(15) . . . . ?
C6_2 C7_2 C8_2 C9_2 1.3(2) . . . . ?
C12_2 C7_2 C8_2 C9_2 -179.54(15) . . . . ?
C7_2 C8_2 C9_2 C4_2 0.9(2) . . . . ?
C7_2 C8_2 C9_2 C10_2 -176.38(15) . . . . ?
C5_2 C4_2 C9_2 C8_2 -3.8(2) . . . . ?
N4_2 C4_2 C9_2 C8_2 -179.99(13) . . . . ?
C5_2 C4_2 C9_2 C10_2 173.44(14) . . . . ?
N4_2 C4_2 C9_2 C10_2 -2.8(2) . . . . ?
C2_2 N5_2 C13_2 C18_2 90.56(16) . . . . ?
C1_2 N5_2 C13_2 C18_2 -133.41(14) . . . . ?
C2_2 N5_2 C13_2 C14_2 -87.40(17) . . . . ?
C1_2 N5_2 C13_2 C14_2 48.6(2) . . . . ?
C18_2 C13_2 C14_2 C15_2 2.0(2) . . . . ?
N5_2 C13_2 C14_2 C15_2 179.86(14) . . . . ?
C18_2 C13_2 C14_2 C20_2 -175.71(15) . . . . ?
N5_2 C13_2 C14_2 C20_2 2.2(2) . . . . ?
C13_2 C14_2 C15_2 C16_2 -1.4(2) . . . . ?
C20_2 C14_2 C15_2 C16_2 176.36(16) . . . . ?
C14_2 C15_2 C16_2 C17_2 0.1(3) . . . . ?
C14_2 C15_2 C16_2 C21_2 -178.77(17) . . . . ?
C15_2 C16_2 C17_2 C18_2 0.6(2) . . . . ?
C21_2 C16_2 C17_2 C18_2 179.55(16) . . . . ?
C16_2 C17_2 C18_2 C13_2 -0.1(2) . . . . ?
C16_2 C17_2 C18_2 C19_2 -178.45(15) . . . . ?
C14_2 C13_2 C18_2 C17_2 -1.2(2) . . . . ?
N5_2 C13_2 C18_2 C17_2 -179.30(13) . . . . ?
C14_2 C13_2 C18_2 C19_2 177.12(14) . . . . ?
N5_2 C13_2 C18_2 C19_2 -0.9(2) . . . . ?
C4_2 N4_2 B1_3 N1_3 -1.3(2) . . . . ?
C3_2 N4_2 B1_3 N1_3 175.51(13) . . . . ?
C4_2 N4_2 B1_3 C1_2 -175.37(13) . . . . ?
C3_2 N4_2 B1_3 C1_2 1.5(2) . . . . ?
N5_2 C1_2 B1_3 N4_2 13.6(2) . . . . ?
C16_1 C1_2 B1_3 N4_2 137.19(14) . . . . ?
N5_2 C1_2 B1_3 N1_3 -160.80(12) . . . . ?
C16_1 C1_2 B1_3 N1_3 -37.16(17) . . . . ?
N4_2 B1_3 N1_3 N2_3 89.81(17) . . . . ?
C1_2 B1_3 N1_3 N2_3 -95.78(15) . . . . ?
N4_2 B1_3 N1_3 B2_3 -101.48(18) . . . . ?
C1_2 B1_3 N1_3 B2_3 72.93(18) . . . . ?
N2_3 N1_3 B2_3 C1_1 -14.4(2) . . . . ?
B1_3 N1_3 B2_3 C1_1 177.06(13) . . . . ?
N2_3 N1_3 B2_3 C10_1 163.87(12) . . . . ?
B1_3 N1_3 B2_3 C10_1 -4.7(2) . . . . ?
C2_1 C1_1 B2_3 N1_3 -56.1(2) . . . . ?
C6_1 C1_1 B2_3 N1_3 123.97(17) . . . . ?
C2_1 C1_1 B2_3 C10_1 125.84(17) . . . . ?
C6_1 C1_1 B2_3 C10_1 -54.1(2) . . . . ?
C15_1 C10_1 B2_3 N1_3 134.86(15) . . . . ?
C11_1 C10_1 B2_3 N1_3 -46.16(19) . . . . ?
C15_1 C10_1 B2_3 C1_1 -47.0(2) . . . . ?
C11_1 C10_1 B2_3 C1_1 132.01(16) . . . . ?
B2_3 N1_3 N2_3 N3_3 -165.65(12) . . . . ?
B1_3 N1_3 N2_3 N3_3 3.70(16) . . . . ?
C6_3 C1_3 C2_3 C3_3 -1.1(2) . . . . ?
N3_3 C1_3 C2_3 C3_3 177.51(13) . . . . ?
N1_3 N2_3 N3_3 C1_3 177.79(10) . . . . ?
C2_3 C1_3 N3_3 N2_3 -174.49(12) . . . . ?
C6_3 C1_3 N3_3 N2_3 4.03(19) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.1(2) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.8(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 1.5(2) . . . . ?
N3_3 C1_3 C6_3 C5_3 -176.94(13) . . . . ?
C8_3 N4_3 C4_3 C3_3 168.99(16) . . . . ?
C7_3 N4_3 C4_3 C3_3 0.6(3) . . . . ?
C8_3 N4_3 C4_3 C5_3 -11.4(2) . . . . ?
C7_3 N4_3 C4_3 C5_3 -179.71(18) . . . . ?
C2_3 C3_3 C4_3 N4_3 -179.50(15) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.8(2) . . . . ?
C6_3 C5_3 C4_3 N4_3 179.93(14) . . . . ?
C6_3 C5_3 C4_3 C3_3 -0.4(2) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.0 . . . . ?
C1_4 C2_4 C3_4 C4_4 0.0 . . . . ?
C2_4 C3_4 C4_4 C5_4 0.0 . . . . ?
C3_4 C4_4 C5_4 C6_4 0.0 . . . . ?
C4_4 C5_4 C6_4 C1_4 0.0 . . . . ?
C2_4 C1_4 C6_4 C5_4 0.0 . . . . ?
C6_14 C1_14 C2_14 C3_14 0.0 . . . . ?
C1_14 C2_14 C3_14 C4_14 0.0 . . . . ?
C2_14 C3_14 C4_14 C5_14 0.0 . . . . ?
C3_14 C4_14 C5_14 C6_14 0.0 . . . . ?
C4_14 C5_14 C6_14 C1_14 0.0 . . . . ?
C2_14 C1_14 C6_14 C5_14 0.0 . . . . ?
C6_15 C1_15 C2_15 C3_15 0.0 . . . . ?
C1_15 C2_15 C3_15 C4_15 0.0 . . . . ?
C2_15 C3_15 C4_15 C5_15 0.0 . . . . ?
C3_15 C4_15 C5_15 C6_15 0.0 . . . . ?
C4_15 C5_15 C6_15 C1_15 0.0 . . . . ?
C2_15 C1_15 C6_15 C5_15 0.0 . . . . ?

_refine_diff_density_max         0.284
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.038


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Photo-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1993149'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_test_a              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          5 Note
RESPONSE: Reflection affected by beamstop
;
_vrf_PLAT911_test_a              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: Reflection affected by beamstop
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H58 B2 N4'
_chemical_formula_sum            'C47 H58 B2 N4'
_chemical_formula_weight         700.6219

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.538(2)
_cell_length_b                   11.120(3)
_cell_length_c                   21.468(6)
_cell_angle_alpha                98.920(10)
_cell_angle_beta                 91.290(16)
_cell_angle_gamma                96.808(12)
_cell_volume                     1997.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.80


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.185
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 1.00 0.1610
-1.00 2.00 -1.00 0.0360
1.00 0.00 -2.00 0.2110
0.00 2.00 -1.00 0.0680
0.00 -2.00 1.00 0.1120
1.00 2.00 -1.00 0.1400
-1.00 -2.00 1.00 0.0370
1.00 -2.00 -2.00 0.2040
-1.00 2.00 2.00 0.0450
1.00 1.00 -1.00 0.1690
0.00 -2.00 -1.00 0.1220
0.00 2.00 1.00 0.0960
2.00 2.00 -1.00 0.1740
1.00 1.00 2.00 0.1610
2.00 0.00 -1.00 0.2060
-1.00 -1.00 -2.00 0.0520
-2.00 0.00 -1.00 0.0350
1.00 -1.00 2.00 0.1780
-1.00 1.00 -2.00 0.0420

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            43396
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.404
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7886
_reflns_number_gt                6307
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (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)+(0.0590P)²+1.0750P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7886
_refine_ls_number_parameters     491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1349
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_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
C1_1 C 0.3508(2) 0.21781(15) 0.12797(8) 0.0230(3) Uani 1 1 d . . . . .
C2_1 C 0.2372(2) 0.12029(16) 0.10029(8) 0.0264(4) Uani 1 1 d . . . . .
C3_1 C 0.2424(2) 0.07059(16) 0.03660(8) 0.0295(4) Uani 1 1 d . . . . .
H3_1 H 0.163695 0.005951 0.018836 0.035 Uiso 1 1 calc R U . . .
C4_1 C 0.3587(2) 0.11263(17) -0.00144(8) 0.0299(4) Uani 1 1 d . . . . .
C5_1 C 0.4701(2) 0.20752(17) 0.02566(8) 0.0302(4) Uani 1 1 d . . . . .
H5_1 H 0.550893 0.237827 0.000390 0.036 Uiso 1 1 calc R U . . .
C6_1 C 0.4681(2) 0.26065(16) 0.08907(8) 0.0262(4) Uani 1 1 d . . . . .
C7_1 C 0.5989(2) 0.36201(17) 0.11308(9) 0.0320(4) Uani 1 1 d . . . . .
H7A_1 H 0.599512 0.427287 0.087186 0.048 Uiso 1 1 calc R U . . .
H7B_1 H 0.700586 0.329197 0.110608 0.048 Uiso 1 1 calc R U . . .
H7C_1 H 0.581650 0.395336 0.157042 0.048 Uiso 1 1 calc R U . . .
C8_1 C 0.1051(2) 0.07024(18) 0.13824(9) 0.0369(4) Uani 1 1 d . . . . .
H8A_1 H 0.045278 -0.002394 0.113007 0.055 Uiso 1 1 calc R U . . .
H8B_1 H 0.034707 0.132962 0.149667 0.055 Uiso 1 1 calc R U . . .
H8C_1 H 0.149435 0.047654 0.176680 0.055 Uiso 1 1 calc R U . . .
C9_1 C 0.3644(3) 0.0571(2) -0.07007(9) 0.0414(5) Uani 1 1 d . . . . .
H9A_1 H 0.375725 0.122601 -0.095960 0.062 Uiso 1 1 calc R U . . .
H9B_1 H 0.266613 0.002484 -0.083010 0.062 Uiso 1 1 calc R U . . .
H9C_1 H 0.454638 0.010143 -0.075743 0.062 Uiso 1 1 calc R U . . .
C10_1 C 0.3918(2) 0.19868(14) 0.25521(7) 0.0219(3) Uani 1 1 d . . . . .
C11_1 C 0.2820(2) 0.16986(14) 0.30078(8) 0.0228(3) Uani 1 1 d . . . . .
C12_1 C 0.3176(2) 0.09753(15) 0.34545(8) 0.0273(4) Uani 1 1 d . . . . .
H12_1 H 0.239484 0.076272 0.374026 0.033 Uiso 1 1 calc R U . . .
C13_1 C 0.4632(2) 0.05580(16) 0.34938(8) 0.0304(4) Uani 1 1 d . . . . .
C14_1 C 0.5727(2) 0.08662(16) 0.30603(8) 0.0294(4) Uani 1 1 d . . . . .
H14_1 H 0.674138 0.060218 0.308369 0.035 Uiso 1 1 calc R U . . .
C15_1 C 0.5399(2) 0.15476(15) 0.25914(8) 0.0250(4) Uani 1 1 d . . . . .
C18_1 C 0.6692(2) 0.18240(17) 0.21490(9) 0.0312(4) Uani 1 1 d . . . . .
H18A_1 H 0.758121 0.137909 0.222851 0.047 Uiso 1 1 calc R U . . .
H18B_1 H 0.704471 0.270735 0.221913 0.047 Uiso 1 1 calc R U . . .
H18C_1 H 0.628916 0.156518 0.171168 0.047 Uiso 1 1 calc R U . . .
C16_1 C 0.1246(2) 0.21844(15) 0.30357(8) 0.0233(3) Uani 1 1 d . . . . .
H16A_1 H 0.056821 0.174816 0.331879 0.028 Uiso 1 1 calc R U . . .
H16B_1 H 0.072534 0.200761 0.260912 0.028 Uiso 1 1 calc R U . . .
C17_1 C 0.5014(3) -0.02030(19) 0.39896(10) 0.0423(5) Uani 1 1 d . . . . .
H17A_1 H 0.605660 0.011502 0.418826 0.063 Uiso 1 1 calc R U . . .
H17B_1 H 0.501802 -0.105800 0.379130 0.063 Uiso 1 1 calc R U . . .
H17C_1 H 0.421625 -0.015952 0.431068 0.063 Uiso 1 1 calc R U . . .
C1_2 C 0.1381(2) 0.35676(15) 0.32723(7) 0.0222(3) Uani 1 1 d . . . . .
H1_2 H 0.031283 0.383276 0.322079 0.027 Uiso 1 1 calc R U . . .
N5_2 N 0.18957(18) 0.39103(12) 0.39435(6) 0.0241(3) Uani 1 1 d . . . . .
C2_2 C 0.3273(2) 0.59246(16) 0.38293(8) 0.0303(4) Uani 1 1 d . . . . .
H2A_2 H 0.311871 0.680234 0.387939 0.036 Uiso 1 1 calc R U . . .
H2AB_2 H 0.428021 0.586411 0.405314 0.036 Uiso 1 1 calc R U . . .
C20_2 C 0.2601(2) 0.75549(16) 0.25984(9) 0.0291(4) Uani 1 1 d . . . . .
H20A_2 H 0.217547 0.756603 0.301916 0.044 Uiso 1 1 calc R U . . .
H20B_2 H 0.192660 0.695873 0.229218 0.044 Uiso 1 1 calc R U . . .
H20C_2 H 0.262896 0.837224 0.247857 0.044 Uiso 1 1 calc R U . . .
C21_2 C 0.8355(2) 0.84556(18) 0.21436(9) 0.0343(4) Uani 1 1 d . . . . .
H21A_2 H 0.792542 0.909791 0.195205 0.051 Uiso 1 1 calc R U . . .
H21B_2 H 0.891934 0.795710 0.182785 0.051 Uiso 1 1 calc R U . . .
H21C_2 H 0.908565 0.883433 0.249743 0.051 Uiso 1 1 calc R U . . .
C19_2 C 0.6575(2) 0.48582(17) 0.32135(9) 0.0332(4) Uani 1 1 d . . . . .
H19A_2 H 0.579149 0.413817 0.308627 0.050 Uiso 1 1 calc R U . . .
H19B_2 H 0.658739 0.509971 0.367256 0.050 Uiso 1 1 calc R U . . .
H19C_2 H 0.762157 0.465801 0.308726 0.050 Uiso 1 1 calc R U . . .
C18_2 C 0.6154(2) 0.59002(15) 0.28976(8) 0.0257(4) Uani 1 1 d . . . . .
C17_2 C 0.7333(2) 0.66377(16) 0.26502(8) 0.0279(4) Uani 1 1 d . . . . .
H17_2 H 0.838686 0.644539 0.266547 0.034 Uiso 1 1 calc R U . . .
C16_2 C 0.7019(2) 0.76485(16) 0.23809(8) 0.0270(4) Uani 1 1 d . . . . .
C15_2 C 0.5469(2) 0.79062(15) 0.23610(8) 0.0267(4) Uani 1 1 d . . . . .
H15_2 H 0.523479 0.858760 0.217385 0.032 Uiso 1 1 calc R U . . .
C14_2 C 0.4242(2) 0.71993(15) 0.26064(8) 0.0244(4) Uani 1 1 d . . . . .
C13_2 C 0.4599(2) 0.61756(14) 0.28672(7) 0.0231(3) Uani 1 1 d . . . . .
C12_2 C 0.0173(3) 0.10994(19) 0.59204(9) 0.0407(5) Uani 1 1 d . . . . .
H12A_2 H -0.083561 0.130029 0.609074 0.061 Uiso 1 1 calc R U . . .
H12B_2 H 0.100258 0.130618 0.625607 0.061 Uiso 1 1 calc R U . . .
H12C_2 H 0.008619 0.022054 0.575530 0.061 Uiso 1 1 calc R U . . .
C11_2 C -0.1541(2) 0.31844(19) 0.41473(9) 0.0337(4) Uani 1 1 d . . . . .
H11A_2 H -0.137921 0.407413 0.415520 0.050 Uiso 1 1 calc R U . . .
H11B_2 H -0.254924 0.295560 0.433321 0.050 Uiso 1 1 calc R U . . .
H11C_2 H -0.155529 0.276664 0.370989 0.050 Uiso 1 1 calc R U . . .
C10_2 C 0.4276(2) 0.32096(17) 0.46794(9) 0.0315(4) Uani 1 1 d . . . . .
H10A_2 H 0.443672 0.307273 0.422449 0.047 Uiso 1 1 calc R U . . .
H10B_2 H 0.492358 0.270539 0.488776 0.047 Uiso 1 1 calc R U . . .
H10C_2 H 0.458361 0.407747 0.484999 0.047 Uiso 1 1 calc R U . . .
N4_2 N 0.33814(17) 0.54516(12) 0.31535(6) 0.0234(3) Uani 1 1 d . . . . .
C3_2 C 0.1931(2) 0.52322(15) 0.41291(8) 0.0293(4) Uani 1 1 d . . . . .
H3A_2 H 0.206056 0.544177 0.459414 0.035 Uiso 1 1 calc R U . . .
H3AB_2 H 0.091634 0.548513 0.399839 0.035 Uiso 1 1 calc R U . . .
C9_2 C 0.2561(2) 0.28612(15) 0.47959(8) 0.0257(4) Uani 1 1 d . . . . .
C8_2 C 0.2149(2) 0.22035(16) 0.52843(8) 0.0286(4) Uani 1 1 d . . . . .
H8_2 H 0.295976 0.200933 0.554800 0.034 Uiso 1 1 calc R U . . .
C7_2 C 0.0586(2) 0.18266(16) 0.53942(8) 0.0302(4) Uani 1 1 d . . . . .
C6_2 C -0.0571(2) 0.21303(16) 0.50047(8) 0.0298(4) Uani 1 1 d . . . . .
H6_2 H -0.164527 0.186461 0.506948 0.036 Uiso 1 1 calc R U . . .
C5_2 C -0.0219(2) 0.28115(16) 0.45209(8) 0.0269(4) Uani 1 1 d . . . . .
C4_2 C 0.1368(2) 0.31800(15) 0.44151(7) 0.0235(3) Uani 1 1 d . . . . .
B1_3 B 0.2570(2) 0.43263(17) 0.28716(9) 0.0219(4) Uani 1 1 d . . . . .
N1_3 N 0.27650(16) 0.38299(12) 0.21930(6) 0.0209(3) Uani 1 1 d . . . . .
C1_3 C 0.2071(2) 0.45211(14) 0.17622(7) 0.0225(3) Uani 1 1 d . . . . .
B2_3 B 0.3412(2) 0.27278(17) 0.20098(9) 0.0211(4) Uani 1 1 d . . . . .
N6_3 N -0.00974(19) 0.66939(15) 0.06253(8) 0.0361(4) Uani 1 1 d . . . . .
C3_3 C 0.2260(2) 0.59401(16) 0.10098(8) 0.0289(4) Uani 1 1 d . . . . .
H3_3 H 0.289992 0.640891 0.075540 0.035 Uiso 1 1 calc R U . . .
C4_3 C 0.0622(2) 0.59644(16) 0.09896(8) 0.0279(4) Uani 1 1 d . . . . .
C5_3 C -0.0261(2) 0.52495(17) 0.13695(9) 0.0302(4) Uani 1 1 d . . . . .
H5_3 H -0.137391 0.524969 0.137282 0.036 Uiso 1 1 calc R U . . .
C6_3 C 0.0455(2) 0.45398(16) 0.17419(8) 0.0271(4) Uani 1 1 d . . . . .
H6_3 H -0.018196 0.405387 0.198948 0.033 Uiso 1 1 calc R U . . .
C7_3 C 0.0814(3) 0.7270(2) 0.01729(10) 0.0425(5) Uani 1 1 d . . . . .
H7A_3 H 0.014576 0.774152 -0.004797 0.064 Uiso 1 1 calc R U . . .
H7B_3 H 0.121017 0.664021 -0.013304 0.064 Uiso 1 1 calc R U . . .
H7C_3 H 0.170575 0.782176 0.039145 0.064 Uiso 1 1 calc R U . . .
C8_3 C -0.1776(2) 0.64068(19) 0.04780(10) 0.0409(5) Uani 1 1 d . . . . .
H8A_3 H -0.209575 0.692042 0.017746 0.061 Uiso 1 1 calc R U . . .
H8B_3 H -0.235437 0.656529 0.086546 0.061 Uiso 1 1 calc R U . . .
H8C_3 H -0.201425 0.554028 0.029143 0.061 Uiso 1 1 calc R U . . .
C2_3 C 0.2966(2) 0.52455(16) 0.13936(8) 0.0267(4) Uani 1 1 d . . . . .
H2_3 H 0.408145 0.526453 0.140516 0.032 Uiso 1 1 calc R U . . .


_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
C1_1 C6_1 1.405(2) . ?
C1_1 C2_1 1.413(2) . ?
C1_1 B2_3 1.599(2) . ?
C2_1 C3_1 1.397(2) . ?
C2_1 C8_1 1.510(3) . ?
C3_1 C4_1 1.385(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.379(3) . ?
C4_1 C9_1 1.511(2) . ?
C5_1 C6_1 1.399(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.510(3) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 C15_1 1.414(2) . ?
C10_1 C11_1 1.416(2) . ?
C10_1 B2_3 1.606(2) . ?
C11_1 C12_1 1.394(2) . ?
C11_1 C16_1 1.506(2) . ?
C12_1 C13_1 1.383(3) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.385(3) . ?
C13_1 C17_1 1.511(3) . ?
C14_1 C15_1 1.393(2) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C18_1 1.507(3) . ?
C18_1 H18A_1 0.9800 . ?
C18_1 H18B_1 0.9800 . ?
C18_1 H18C_1 0.9800 . ?
C16_1 C1_2 1.533(2) . ?
C16_1 H16A_1 0.9900 . ?
C16_1 H16B_1 0.9900 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C1_2 N5_2 1.475(2) . ?
C1_2 B1_3 1.595(2) . ?
C1_2 H1_2 1.0000 . ?
N5_2 C4_2 1.441(2) . ?
N5_2 C3_2 1.459(2) . ?
C2_2 N4_2 1.473(2) . ?
C2_2 C3_2 1.516(3) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C20_2 C14_2 1.501(2) . ?
C20_2 H20A_2 0.9800 . ?
C20_2 H20B_2 0.9800 . ?
C20_2 H20C_2 0.9800 . ?
C21_2 C16_2 1.514(3) . ?
C21_2 H21A_2 0.9800 . ?
C21_2 H21B_2 0.9800 . ?
C21_2 H21C_2 0.9800 . ?
C19_2 C18_2 1.505(2) . ?
C19_2 H19A_2 0.9800 . ?
C19_2 H19B_2 0.9800 . ?
C19_2 H19C_2 0.9800 . ?
C18_2 C17_2 1.390(3) . ?
C18_2 C13_2 1.400(2) . ?
C17_2 C16_2 1.391(2) . ?
C17_2 H17_2 0.9500 . ?
C16_2 C15_2 1.388(3) . ?
C15_2 C14_2 1.397(2) . ?
C15_2 H15_2 0.9500 . ?
C14_2 C13_2 1.405(2) . ?
C13_2 N4_2 1.446(2) . ?
C12_2 C7_2 1.512(2) . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C11_2 C5_2 1.504(3) . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C10_2 C9_2 1.507(3) . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
N4_2 B1_3 1.397(2) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C9_2 C8_2 1.397(2) . ?
C9_2 C4_2 1.403(2) . ?
C8_2 C7_2 1.387(3) . ?
C8_2 H8_2 0.9500 . ?
C7_2 C6_2 1.385(3) . ?
C6_2 C5_2 1.395(2) . ?
C6_2 H6_2 0.9500 . ?
C5_2 C4_2 1.403(3) . ?
B1_3 N1_3 1.496(2) . ?
N1_3 B2_3 1.408(2) . ?
N1_3 C1_3 1.449(2) . ?
C1_3 C6_3 1.383(2) . ?
C1_3 C2_3 1.392(2) . ?
N6_3 C4_3 1.393(2) . ?
N6_3 C7_3 1.438(3) . ?
N6_3 C8_3 1.448(3) . ?
C3_3 C2_3 1.387(2) . ?
C3_3 C4_3 1.402(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.398(3) . ?
C5_3 C6_3 1.387(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C2_3 H2_3 0.9500 . ?

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_1 C1_1 C2_1 117.27(15) . . ?
C6_1 C1_1 B2_3 123.52(15) . . ?
C2_1 C1_1 B2_3 119.21(15) . . ?
C3_1 C2_1 C1_1 120.47(17) . . ?
C3_1 C2_1 C8_1 118.66(16) . . ?
C1_1 C2_1 C8_1 120.84(15) . . ?
C4_1 C3_1 C2_1 122.03(17) . . ?
C4_1 C3_1 H3_1 119.0 . . ?
C2_1 C3_1 H3_1 119.0 . . ?
C5_1 C4_1 C3_1 117.48(16) . . ?
C5_1 C4_1 C9_1 120.95(18) . . ?
C3_1 C4_1 C9_1 121.57(18) . . ?
C4_1 C5_1 C6_1 122.26(17) . . ?
C4_1 C5_1 H5_1 118.9 . . ?
C6_1 C5_1 H5_1 118.9 . . ?
C5_1 C6_1 C1_1 120.47(16) . . ?
C5_1 C6_1 C7_1 116.83(16) . . ?
C1_1 C6_1 C7_1 122.68(15) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C2_1 C8_1 H8A_1 109.5 . . ?
C2_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C2_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
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 . . ?
C15_1 C10_1 C11_1 116.71(15) . . ?
C15_1 C10_1 B2_3 123.69(15) . . ?
C11_1 C10_1 B2_3 119.55(15) . . ?
C12_1 C11_1 C10_1 121.03(16) . . ?
C12_1 C11_1 C16_1 117.72(15) . . ?
C10_1 C11_1 C16_1 121.24(15) . . ?
C13_1 C12_1 C11_1 121.89(17) . . ?
C13_1 C12_1 H12_1 119.1 . . ?
C11_1 C12_1 H12_1 119.1 . . ?
C12_1 C13_1 C14_1 117.28(16) . . ?
C12_1 C13_1 C17_1 121.37(18) . . ?
C14_1 C13_1 C17_1 121.35(18) . . ?
C13_1 C14_1 C15_1 122.64(17) . . ?
C13_1 C14_1 H14_1 118.7 . . ?
C15_1 C14_1 H14_1 118.7 . . ?
C14_1 C15_1 C10_1 120.37(16) . . ?
C14_1 C15_1 C18_1 117.50(16) . . ?
C10_1 C15_1 C18_1 122.10(15) . . ?
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 . . ?
C11_1 C16_1 C1_2 113.01(14) . . ?
C11_1 C16_1 H16A_1 109.0 . . ?
C1_2 C16_1 H16A_1 109.0 . . ?
C11_1 C16_1 H16B_1 109.0 . . ?
C1_2 C16_1 H16B_1 109.0 . . ?
H16A_1 C16_1 H16B_1 107.8 . . ?
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 . . ?
N5_2 C1_2 C16_1 113.48(13) . . ?
N5_2 C1_2 B1_3 107.91(13) . . ?
C16_1 C1_2 B1_3 111.85(13) . . ?
N5_2 C1_2 H1_2 107.8 . . ?
C16_1 C1_2 H1_2 107.8 . . ?
B1_3 C1_2 H1_2 107.8 . . ?
C4_2 N5_2 C3_2 115.36(13) . . ?
C4_2 N5_2 C1_2 122.43(13) . . ?
C3_2 N5_2 C1_2 109.34(13) . . ?
N4_2 C2_2 C3_2 112.57(14) . . ?
N4_2 C2_2 H2A_2 109.1 . . ?
C3_2 C2_2 H2A_2 109.1 . . ?
N4_2 C2_2 H2AB_2 109.1 . . ?
C3_2 C2_2 H2AB_2 109.1 . . ?
H2A_2 C2_2 H2AB_2 107.8 . . ?
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 . . ?
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 . . ?
C17_2 C18_2 C13_2 118.88(16) . . ?
C17_2 C18_2 C19_2 119.72(16) . . ?
C13_2 C18_2 C19_2 121.35(16) . . ?
C18_2 C17_2 C16_2 122.06(17) . . ?
C18_2 C17_2 H17_2 119.0 . . ?
C16_2 C17_2 H17_2 119.0 . . ?
C15_2 C16_2 C17_2 117.88(16) . . ?
C15_2 C16_2 C21_2 122.02(16) . . ?
C17_2 C16_2 C21_2 120.06(17) . . ?
C16_2 C15_2 C14_2 122.35(16) . . ?
C16_2 C15_2 H15_2 118.8 . . ?
C14_2 C15_2 H15_2 118.8 . . ?
C15_2 C14_2 C13_2 118.20(16) . . ?
C15_2 C14_2 C20_2 120.02(15) . . ?
C13_2 C14_2 C20_2 121.76(16) . . ?
C18_2 C13_2 C14_2 120.60(16) . . ?
C18_2 C13_2 N4_2 119.09(15) . . ?
C14_2 C13_2 N4_2 120.13(15) . . ?
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 . . ?
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 . . ?
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 . . ?
B1_3 N4_2 C13_2 125.54(14) . . ?
B1_3 N4_2 C2_2 121.99(14) . . ?
C13_2 N4_2 C2_2 111.67(13) . . ?
N5_2 C3_2 C2_2 111.14(14) . . ?
N5_2 C3_2 H3A_2 109.4 . . ?
C2_2 C3_2 H3A_2 109.4 . . ?
N5_2 C3_2 H3AB_2 109.4 . . ?
C2_2 C3_2 H3AB_2 109.4 . . ?
H3A_2 C3_2 H3AB_2 108.0 . . ?
C8_2 C9_2 C4_2 119.47(17) . . ?
C8_2 C9_2 C10_2 119.80(16) . . ?
C4_2 C9_2 C10_2 120.73(16) . . ?
C7_2 C8_2 C9_2 121.72(17) . . ?
C7_2 C8_2 H8_2 119.1 . . ?
C9_2 C8_2 H8_2 119.1 . . ?
C6_2 C7_2 C8_2 117.82(16) . . ?
C6_2 C7_2 C12_2 121.55(18) . . ?
C8_2 C7_2 C12_2 120.63(18) . . ?
C7_2 C6_2 C5_2 122.56(17) . . ?
C7_2 C6_2 H6_2 118.7 . . ?
C5_2 C6_2 H6_2 118.7 . . ?
C6_2 C5_2 C4_2 118.79(17) . . ?
C6_2 C5_2 C11_2 119.56(17) . . ?
C4_2 C5_2 C11_2 121.58(16) . . ?
C5_2 C4_2 C9_2 119.62(16) . . ?
C5_2 C4_2 N5_2 124.58(15) . . ?
C9_2 C4_2 N5_2 115.79(15) . . ?
N4_2 B1_3 N1_3 121.16(15) . . ?
N4_2 B1_3 C1_2 119.74(15) . . ?
N1_3 B1_3 C1_2 119.09(14) . . ?
B2_3 N1_3 C1_3 124.80(14) . . ?
B2_3 N1_3 B1_3 121.82(14) . . ?
C1_3 N1_3 B1_3 113.05(13) . . ?
C6_3 C1_3 C2_3 117.51(15) . . ?
C6_3 C1_3 N1_3 119.27(15) . . ?
C2_3 C1_3 N1_3 123.08(15) . . ?
N1_3 B2_3 C1_1 120.63(15) . . ?
N1_3 B2_3 C10_1 118.17(14) . . ?
C1_1 B2_3 C10_1 121.02(14) . . ?
C4_3 N6_3 C7_3 119.08(16) . . ?
C4_3 N6_3 C8_3 118.27(16) . . ?
C7_3 N6_3 C8_3 116.12(16) . . ?
C2_3 C3_3 C4_3 121.34(16) . . ?
C2_3 C3_3 H3_3 119.3 . . ?
C4_3 C3_3 H3_3 119.3 . . ?
N6_3 C4_3 C5_3 121.09(17) . . ?
N6_3 C4_3 C3_3 122.01(16) . . ?
C5_3 C4_3 C3_3 116.86(16) . . ?
C6_3 C5_3 C4_3 121.25(17) . . ?
C6_3 C5_3 H5_3 119.4 . . ?
C4_3 C5_3 H5_3 119.4 . . ?
C1_3 C6_3 C5_3 121.72(16) . . ?
C1_3 C6_3 H6_3 119.1 . . ?
C5_3 C6_3 H6_3 119.1 . . ?
N6_3 C7_3 H7A_3 109.5 . . ?
N6_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
N6_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
N6_3 C8_3 H8A_3 109.5 . . ?
N6_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
N6_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C3_3 C2_3 C1_3 121.30(17) . . ?
C3_3 C2_3 H2_3 119.4 . . ?
C1_3 C2_3 H2_3 119.4 . . ?

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
C6_1 C1_1 C2_1 C3_1 -0.6(2) . . . . ?
B2_3 C1_1 C2_1 C3_1 179.89(15) . . . . ?
C6_1 C1_1 C2_1 C8_1 -178.76(16) . . . . ?
B2_3 C1_1 C2_1 C8_1 1.7(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 1.0(3) . . . . ?
C8_1 C2_1 C3_1 C4_1 179.22(17) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.7(3) . . . . ?
C2_1 C3_1 C4_1 C9_1 179.21(17) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.1(3) . . . . ?
C9_1 C4_1 C5_1 C6_1 -179.89(17) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.3(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 178.72(17) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0(2) . . . . ?
B2_3 C1_1 C6_1 C5_1 179.44(16) . . . . ?
C2_1 C1_1 C6_1 C7_1 -178.34(16) . . . . ?
B2_3 C1_1 C6_1 C7_1 1.1(3) . . . . ?
C15_1 C10_1 C11_1 C12_1 -2.5(2) . . . . ?
B2_3 C10_1 C11_1 C12_1 174.94(14) . . . . ?
C15_1 C10_1 C11_1 C16_1 176.18(14) . . . . ?
B2_3 C10_1 C11_1 C16_1 -6.4(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 3.2(2) . . . . ?
C16_1 C11_1 C12_1 C13_1 -175.49(15) . . . . ?
C11_1 C12_1 C13_1 C14_1 -1.3(2) . . . . ?
C11_1 C12_1 C13_1 C17_1 178.67(16) . . . . ?
C12_1 C13_1 C14_1 C15_1 -1.2(3) . . . . ?
C17_1 C13_1 C14_1 C15_1 178.84(17) . . . . ?
C13_1 C14_1 C15_1 C10_1 1.8(3) . . . . ?
C13_1 C14_1 C15_1 C18_1 179.91(16) . . . . ?
C11_1 C10_1 C15_1 C14_1 0.1(2) . . . . ?
B2_3 C10_1 C15_1 C14_1 -177.24(15) . . . . ?
C11_1 C10_1 C15_1 C18_1 -177.97(15) . . . . ?
B2_3 C10_1 C15_1 C18_1 4.7(2) . . . . ?
C12_1 C11_1 C16_1 C1_2 108.15(16) . . . . ?
C10_1 C11_1 C16_1 C1_2 -70.55(19) . . . . ?
C11_1 C16_1 C1_2 N5_2 -68.31(18) . . . . ?
C11_1 C16_1 C1_2 B1_3 54.07(18) . . . . ?
C16_1 C1_2 N5_2 C4_2 -38.4(2) . . . . ?
B1_3 C1_2 N5_2 C4_2 -162.91(14) . . . . ?
C16_1 C1_2 N5_2 C3_2 -177.92(14) . . . . ?
B1_3 C1_2 N5_2 C3_2 57.55(17) . . . . ?
C13_2 C18_2 C17_2 C16_2 0.8(2) . . . . ?
C19_2 C18_2 C17_2 C16_2 -176.82(16) . . . . ?
C18_2 C17_2 C16_2 C15_2 -0.4(3) . . . . ?
C18_2 C17_2 C16_2 C21_2 177.33(16) . . . . ?
C17_2 C16_2 C15_2 C14_2 0.8(2) . . . . ?
C21_2 C16_2 C15_2 C14_2 -176.88(16) . . . . ?
C16_2 C15_2 C14_2 C13_2 -1.6(2) . . . . ?
C16_2 C15_2 C14_2 C20_2 177.21(15) . . . . ?
C17_2 C18_2 C13_2 C14_2 -1.7(2) . . . . ?
C19_2 C18_2 C13_2 C14_2 175.91(15) . . . . ?
C17_2 C18_2 C13_2 N4_2 -176.75(14) . . . . ?
C19_2 C18_2 C13_2 N4_2 0.9(2) . . . . ?
C15_2 C14_2 C13_2 C18_2 2.1(2) . . . . ?
C20_2 C14_2 C13_2 C18_2 -176.74(15) . . . . ?
C15_2 C14_2 C13_2 N4_2 177.07(14) . . . . ?
C20_2 C14_2 C13_2 N4_2 -1.7(2) . . . . ?
C18_2 C13_2 N4_2 B1_3 -83.7(2) . . . . ?
C14_2 C13_2 N4_2 B1_3 101.18(19) . . . . ?
C18_2 C13_2 N4_2 C2_2 86.05(18) . . . . ?
C14_2 C13_2 N4_2 C2_2 -89.02(18) . . . . ?
C3_2 C2_2 N4_2 B1_3 -13.7(2) . . . . ?
C3_2 C2_2 N4_2 C13_2 176.12(14) . . . . ?
C4_2 N5_2 C3_2 C2_2 146.72(15) . . . . ?
C1_2 N5_2 C3_2 C2_2 -70.59(18) . . . . ?
N4_2 C2_2 C3_2 N5_2 45.5(2) . . . . ?
C4_2 C9_2 C8_2 C7_2 1.7(3) . . . . ?
C10_2 C9_2 C8_2 C7_2 -177.70(16) . . . . ?
C9_2 C8_2 C7_2 C6_2 -0.4(3) . . . . ?
C9_2 C8_2 C7_2 C12_2 179.10(16) . . . . ?
C8_2 C7_2 C6_2 C5_2 -1.2(3) . . . . ?
C12_2 C7_2 C6_2 C5_2 179.29(17) . . . . ?
C7_2 C6_2 C5_2 C4_2 1.5(3) . . . . ?
C7_2 C6_2 C5_2 C11_2 -175.60(17) . . . . ?
C6_2 C5_2 C4_2 C9_2 -0.1(2) . . . . ?
C11_2 C5_2 C4_2 C9_2 176.86(16) . . . . ?
C6_2 C5_2 C4_2 N5_2 -178.37(15) . . . . ?
C11_2 C5_2 C4_2 N5_2 -1.4(3) . . . . ?
C8_2 C9_2 C4_2 C5_2 -1.4(2) . . . . ?
C10_2 C9_2 C4_2 C5_2 178.01(15) . . . . ?
C8_2 C9_2 C4_2 N5_2 176.99(14) . . . . ?
C10_2 C9_2 C4_2 N5_2 -3.6(2) . . . . ?
C3_2 N5_2 C4_2 C5_2 83.7(2) . . . . ?
C1_2 N5_2 C4_2 C5_2 -53.7(2) . . . . ?
C3_2 N5_2 C4_2 C9_2 -94.60(18) . . . . ?
C1_2 N5_2 C4_2 C9_2 128.06(16) . . . . ?
C13_2 N4_2 B1_3 N1_3 -7.8(3) . . . . ?
C2_2 N4_2 B1_3 N1_3 -176.60(15) . . . . ?
C13_2 N4_2 B1_3 C1_2 173.73(15) . . . . ?
C2_2 N4_2 B1_3 C1_2 4.9(2) . . . . ?
N5_2 C1_2 B1_3 N4_2 -26.2(2) . . . . ?
C16_1 C1_2 B1_3 N4_2 -151.73(15) . . . . ?
N5_2 C1_2 B1_3 N1_3 155.26(14) . . . . ?
C16_1 C1_2 B1_3 N1_3 29.8(2) . . . . ?
N4_2 B1_3 N1_3 B2_3 116.72(18) . . . . ?
C1_2 B1_3 N1_3 B2_3 -64.8(2) . . . . ?
N4_2 B1_3 N1_3 C1_3 -69.6(2) . . . . ?
C1_2 B1_3 N1_3 C1_3 108.92(16) . . . . ?
B2_3 N1_3 C1_3 C6_3 108.76(19) . . . . ?
B1_3 N1_3 C1_3 C6_3 -64.73(19) . . . . ?
B2_3 N1_3 C1_3 C2_3 -75.8(2) . . . . ?
B1_3 N1_3 C1_3 C2_3 110.66(18) . . . . ?
C1_3 N1_3 B2_3 C1_1 3.3(2) . . . . ?
B1_3 N1_3 B2_3 C1_1 176.22(15) . . . . ?
C1_3 N1_3 B2_3 C10_1 -171.83(14) . . . . ?
B1_3 N1_3 B2_3 C10_1 1.1(2) . . . . ?
C6_1 C1_1 B2_3 N1_3 79.7(2) . . . . ?
C2_1 C1_1 B2_3 N1_3 -100.88(19) . . . . ?
C6_1 C1_1 B2_3 C10_1 -105.39(19) . . . . ?
C2_1 C1_1 B2_3 C10_1 74.1(2) . . . . ?
C15_1 C10_1 B2_3 N1_3 -130.84(17) . . . . ?
C11_1 C10_1 B2_3 N1_3 51.9(2) . . . . ?
C15_1 C10_1 B2_3 C1_1 54.1(2) . . . . ?
C11_1 C10_1 B2_3 C1_1 -123.15(17) . . . . ?
C7_3 N6_3 C4_3 C5_3 -170.90(18) . . . . ?
C8_3 N6_3 C4_3 C5_3 -20.3(3) . . . . ?
C7_3 N6_3 C4_3 C3_3 11.2(3) . . . . ?
C8_3 N6_3 C4_3 C3_3 161.77(18) . . . . ?
C2_3 C3_3 C4_3 N6_3 177.47(17) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.5(3) . . . . ?
N6_3 C4_3 C5_3 C6_3 -178.78(17) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.8(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.1(2) . . . . ?
N1_3 C1_3 C6_3 C5_3 175.71(15) . . . . ?
C4_3 C5_3 C6_3 C1_3 1.0(3) . . . . ?
C4_3 C3_3 C2_3 C1_3 1.6(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 -1.4(2) . . . . ?
N1_3 C1_3 C2_3 C3_3 -176.83(15) . . . . ?

_refine_diff_density_max         0.319
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.044


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AnRe126_ref5_a
_database_code_depnum_ccdc_archive 'CCDC 1993148'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT077_AnRe126_ref5_a      
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: The asymmetric unit contains 3aCF3 and 4aCF3 overlapping, with all atoms in common except the N2PhCF3 (RESI AZI) / PhCF3 (RESI ANIL) moieties. The two parts were refined to a 93:7 ratio. 
;
_vrf_PLAT911_AnRe126_ref5_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         37 Report
RESPONSE: Reflection affected by beamstop
;


_audit_creation_method           'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.93 (C52 H58 B2 F3 N5), 0.07 (C52 H58 B2 F3 N3)'
_chemical_formula_sum            'C52 H58 B2 F3 N4.87'
_chemical_formula_weight         829.78

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                   10.5695(2)
_cell_length_b                   15.3466(3)
_cell_length_c                   16.2221(3)
_cell_angle_alpha                65.195(2)
_cell_angle_beta                 87.805(2)
_cell_angle_gamma                72.0887(19)
_cell_volume                     2260.22(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    99.97(11)
_cell_measurement_reflns_used    23145
_cell_measurement_theta_min      3.0740
_cell_measurement_theta_max      76.8190
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    0.633
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.86105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.97(11)
_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            46487
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.0177
_diffrn_reflns_theta_max         72.127

_diffrn_reflns_theta_full        74.3338
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.9924
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8844
_reflns_number_gt                8034
_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-2016/6 (Sheldrick, 2016)'
_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.

The asymmetric unit contains 3aCF3 and 4aCF3 overlapping, 
with all atoms in common except the N2PhCF3 (RESI AZI) / PhCF3 (RESI ANIL) moieties.
The two parts were refined to a 93:7 ratio. The phenyl rings in each were modelled with AFIX 66
and all ADPs within these two parts were restrained with SIMU 0.005.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0801P)²+1.0138P] 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         8844
_refine_ls_number_parameters     637
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_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
B1 B 0.48690(16) 0.27783(13) 0.51921(12) 0.0270(3) Uani 1 1 d . . . . .
B2 B 0.68310(17) 0.24462(12) 0.62968(11) 0.0259(3) Uani 1 1 d . . . . .
N1 N 0.54258(12) 0.28172(9) 0.60164(8) 0.0262(3) Uani 1 1 d . . . . .
C1_1 C 0.73853(14) 0.24328(11) 0.71975(10) 0.0272(3) Uani 1 1 d . . . . .
C2_1 C 0.72978(16) 0.17275(12) 0.80795(11) 0.0323(3) Uani 1 1 d . . . . .
C3_1 C 0.80180(18) 0.16375(13) 0.88289(11) 0.0375(4) Uani 1 1 d . . . . .
H3_1 H 0.796280 0.116090 0.940723 0.045 Uiso 1 1 calc R U . . .
C4_1 C 0.88134(17) 0.22337(14) 0.87419(12) 0.0385(4) Uani 1 1 d . . . . .
C5_1 C 0.88194(16) 0.29773(13) 0.78802(12) 0.0349(4) Uani 1 1 d . . . . .
H5_1 H 0.930494 0.341192 0.781198 0.042 Uiso 1 1 calc R U . . .
C6_1 C 0.81143(15) 0.30895(12) 0.71125(11) 0.0294(3) Uani 1 1 d . . . . .
C7_1 C 0.81026(17) 0.39362(13) 0.61970(12) 0.0349(3) Uani 1 1 d . . . . .
H7A_1 H 0.867258 0.429352 0.625348 0.052 Uiso 1 1 calc R U . . .
H7B_1 H 0.720695 0.439506 0.598670 0.052 Uiso 1 1 calc R U . . .
H7C_1 H 0.842083 0.365990 0.576717 0.052 Uiso 1 1 calc R U . . .
C8_1 C 0.6457(2) 0.10522(14) 0.82216(12) 0.0405(4) Uani 1 1 d . . . . .
H8A_1 H 0.652323 0.061561 0.886034 0.061 Uiso 1 1 calc R U . . .
H8B_1 H 0.677006 0.064903 0.788999 0.061 Uiso 1 1 calc R U . . .
H8C_1 H 0.554120 0.146157 0.800518 0.061 Uiso 1 1 calc R U . . .
C9_1 C 0.9659(2) 0.20678(18) 0.95557(15) 0.0545(5) Uani 1 1 d . . . . .
H9A_1 H 0.987727 0.267038 0.943304 0.082 Uiso 1 1 calc R U . . .
H9B_1 H 1.046650 0.151234 0.967077 0.082 Uiso 1 1 calc R U . . .
H9C_1 H 0.917028 0.191517 1.008141 0.082 Uiso 1 1 calc R U . . .
C10_1 C 0.78464(14) 0.21055(11) 0.56524(10) 0.0261(3) Uani 1 1 d . . . . .
C12_1 C 0.86300(15) 0.25095(12) 0.41429(11) 0.0286(3) Uani 1 1 d . . . . .
H12_1 H 0.851241 0.294708 0.352486 0.034 Uiso 1 1 calc R U . . .
C11_1 C 0.76857(15) 0.27376(11) 0.47031(10) 0.0262(3) Uani 1 1 d . . . . .
C13_1 C 0.97479(15) 0.16431(12) 0.44819(11) 0.0299(3) Uani 1 1 d . . . . .
C16_1 C 0.64903(15) 0.36868(11) 0.42649(10) 0.0272(3) Uani 1 1 d . . . . .
H16A_1 H 0.665486 0.408828 0.365040 0.033 Uiso 1 1 calc R U . . .
H16B_1 H 0.639422 0.408657 0.460828 0.033 Uiso 1 1 calc R U . . .
C15_1 C 0.89962(15) 0.12303(11) 0.60004(10) 0.0281(3) Uani 1 1 d . . . . .
C14_1 C 0.99053(15) 0.10142(11) 0.54098(11) 0.0302(3) Uani 1 1 d . . . . .
H14_1 H 1.064198 0.042818 0.564672 0.036 Uiso 1 1 calc R U . . .
C17_1 C 0.92818(16) 0.04868(12) 0.69963(11) 0.0318(3) Uani 1 1 d . . . . .
H17A_1 H 1.012686 -0.002935 0.709212 0.048 Uiso 1 1 calc R U . . .
H17B_1 H 0.858865 0.018041 0.716728 0.048 Uiso 1 1 calc R U . . .
H17C_1 H 0.931125 0.083684 0.736236 0.048 Uiso 1 1 calc R U . . .
C18_1 C 1.07394(16) 0.14027(13) 0.38539(12) 0.0355(4) Uani 1 1 d . . . . .
H18A_1 H 1.028297 0.138361 0.336444 0.053 Uiso 1 1 calc R U . . .
H18B_1 H 1.140257 0.075541 0.418934 0.053 Uiso 1 1 calc R U . . .
H18C_1 H 1.116457 0.191579 0.360766 0.053 Uiso 1 1 calc R U . . .
C1_2 C 0.51817(15) 0.34698(11) 0.42203(10) 0.0269(3) Uani 1 1 d . . . . .
H1_2 H 0.445855 0.412052 0.398952 0.032 Uiso 1 1 calc R U . . .
C2_2 C 0.39000(16) 0.27889(13) 0.35992(11) 0.0331(3) Uani 1 1 d . . . . .
H2A_2 H 0.383092 0.259237 0.311133 0.040 Uiso 1 1 calc R U . . .
H2AB_2 H 0.315373 0.339597 0.348864 0.040 Uiso 1 1 calc R U . . .
C3_2 C 0.38289(18) 0.19465(13) 0.45044(11) 0.0354(4) Uani 1 1 d . . . . .
H3A_2 H 0.293384 0.189718 0.452905 0.042 Uiso 1 1 calc R U . . .
H3AB_2 H 0.444532 0.130755 0.455046 0.042 Uiso 1 1 calc R U . . .
C4_2 C 0.36880(15) 0.15621(11) 0.61218(10) 0.0276(3) Uani 1 1 d . . . . .
C5_2 C 0.23706(15) 0.19598(12) 0.62771(11) 0.0297(3) Uani 1 1 d . . . . .
C6_2 C 0.19389(16) 0.14458(12) 0.71081(11) 0.0318(3) Uani 1 1 d . . . . .
H6_2 H 0.107004 0.171323 0.722213 0.038 Uiso 1 1 calc R U . . .
C7_2 C 0.27737(16) 0.05414(12) 0.77736(11) 0.0324(3) Uani 1 1 d . . . . .
C8_2 C 0.40574(16) 0.01327(12) 0.75806(11) 0.0307(3) Uani 1 1 d . . . . .
H8_2 H 0.461213 -0.048427 0.801286 0.037 Uiso 1 1 calc R U . . .
C9_2 C 0.45304(15) 0.06227(11) 0.67594(11) 0.0286(3) Uani 1 1 d . . . . .
C10_2 C 0.58976(16) 0.01382(12) 0.65494(12) 0.0335(3) Uani 1 1 d . . . . .
H10A_2 H 0.639076 -0.042764 0.709530 0.050 Uiso 1 1 calc R U . . .
H10B_2 H 0.636518 0.062563 0.632409 0.050 Uiso 1 1 calc R U . . .
H10C_2 H 0.580790 -0.009221 0.609515 0.050 Uiso 1 1 calc R U . . .
C11_2 C 0.13946(16) 0.29064(12) 0.55600(12) 0.0349(3) Uani 1 1 d . . . . .
H11A_2 H 0.084414 0.330179 0.584654 0.052 Uiso 1 1 calc R U . . .
H11B_2 H 0.084100 0.272129 0.524953 0.052 Uiso 1 1 calc R U . . .
H11C_2 H 0.187820 0.329794 0.512797 0.052 Uiso 1 1 calc R U . . .
C12_2 C 0.22885(19) 0.00074(14) 0.86769(12) 0.0420(4) Uani 1 1 d . . . . .
H12A_2 H 0.234821 -0.066292 0.876331 0.063 Uiso 1 1 calc R U . . .
H12B_2 H 0.137576 0.038079 0.868057 0.063 Uiso 1 1 calc R U . . .
H12C_2 H 0.283287 -0.003557 0.916164 0.063 Uiso 1 1 calc R U . . .
C13_2 C 0.56696(15) 0.33494(12) 0.27307(10) 0.0279(3) Uani 1 1 d . . . . .
C14_2 C 0.65773(15) 0.25911(12) 0.25307(11) 0.0307(3) Uani 1 1 d . . . . .
C15_2 C 0.71683(16) 0.28663(13) 0.17233(11) 0.0345(3) Uani 1 1 d . . . . .
H15_2 H 0.777562 0.236289 0.159926 0.041 Uiso 1 1 calc R U . . .
C16_2 C 0.68795(17) 0.38760(14) 0.10909(12) 0.0373(4) Uani 1 1 d . . . . .
C17_2 C 0.59533(17) 0.46065(13) 0.12892(11) 0.0358(4) Uani 1 1 d . . . . .
H17_2 H 0.573817 0.528216 0.086963 0.043 Uiso 1 1 calc R U . . .
C18_2 C 0.53314(16) 0.43700(12) 0.20915(11) 0.0308(3) Uani 1 1 d . . . . .
C19_2 C 0.43089(17) 0.52155(12) 0.22363(11) 0.0361(4) Uani 1 1 d . . . . .
H19A_2 H 0.401869 0.580506 0.166362 0.054 Uiso 1 1 calc R U . . .
H19B_2 H 0.470202 0.537425 0.265711 0.054 Uiso 1 1 calc R U . . .
H19C_2 H 0.355582 0.500467 0.248020 0.054 Uiso 1 1 calc R U . . .
C20_2 C 0.69069(18) 0.14898(12) 0.31907(12) 0.0364(4) Uani 1 1 d . . . . .
H20A_2 H 0.760584 0.108442 0.298235 0.055 Uiso 1 1 calc R U . . .
H20B_2 H 0.612563 0.128691 0.322631 0.055 Uiso 1 1 calc R U . . .
H20C_2 H 0.719921 0.139672 0.378370 0.055 Uiso 1 1 calc R U . . .
C21_2 C 0.7538(2) 0.41650(17) 0.02176(13) 0.0492(5) Uani 1 1 d . . . . .
H21A_2 H 0.733522 0.488772 -0.007891 0.074 Uiso 1 1 calc R U . . .
H21B_2 H 0.720864 0.394449 -0.017899 0.074 Uiso 1 1 calc R U . . .
H21C_2 H 0.848827 0.384670 0.035485 0.074 Uiso 1 1 calc R U . . .
N4_2 N 0.41631(13) 0.21225(10) 0.52839(9) 0.0280(3) Uani 1 1 d . . . . .
N5_2 N 0.51474(13) 0.30041(10) 0.35955(8) 0.0277(3) Uani 1 1 d . . . . .
N2_3 N 0.46241(14) 0.32215(12) 0.65396(10) 0.0265(3) Uani 0.9331(12) 1 d . U P
A 1
N3_3 N 0.34369(14) 0.36755(11) 0.61807(10) 0.0268(3) Uani 0.9331(12) 1 d . U P
A 1
C1_3 C 0.25953(9) 0.40475(8) 0.67494(6) 0.0263(3) Uani 0.9331(12) 1 d G U P A 1
C2_3 C 0.13936(10) 0.48083(8) 0.63235(5) 0.0278(3) Uani 0.9331(12) 1 d G U P A
1
H2_3 H 0.117226 0.504246 0.570125 0.033 Uiso 0.9331(12) 1 calc R U P A 1
C3_3 C 0.05226(9) 0.52192(8) 0.68278(7) 0.0291(3) Uani 0.9331(12) 1 d G U P A 1
H3_3 H -0.028138 0.572823 0.654283 0.035 Uiso 0.9331(12) 1 calc R U P A 1
C4_3 C 0.08534(11) 0.48692(9) 0.77578(7) 0.0296(5) Uani 0.9331(12) 1 d G U P A
1
C5_3 C 0.20551(12) 0.41084(9) 0.81837(5) 0.0333(4) Uani 0.9331(12) 1 d G U P A
1
H5_3 H 0.227645 0.387422 0.880597 0.040 Uiso 0.9331(12) 1 calc R U P A 1
C6_3 C 0.29261(9) 0.36975(8) 0.76795(6) 0.0326(4) Uani 0.9331(12) 1 d G U P A 1
H6_3 H 0.373011 0.318844 0.796440 0.039 Uiso 0.9331(12) 1 calc R U P A 1
C7_3 C -0.00724(18) 0.53337(14) 0.82816(12) 0.0345(4) Uani 0.9331(12) 1 d . U P
A 1
F1_3 F -0.13388(11) 0.53885(12) 0.81277(9) 0.0578(4) Uani 0.9331(12) 1 d . U P
A 1
F2_3 F 0.02361(12) 0.48314(10) 0.91787(8) 0.0514(3) Uani 0.9331(12) 1 d . U P A
1
F3_3 F -0.00953(16) 0.62807(10) 0.80731(11) 0.0665(4) Uani 0.9331(12) 1 d . U P
A 1
C1_31 C 0.4269(17) 0.3275(15) 0.6493(12) 0.0267(19) Uani 0.0669(12) 1 d G U P A
-1
C2_31 C 0.3188(19) 0.4045(15) 0.5897(9) 0.0282(19) Uani 0.0669(12) 1 d G U P A
-1
H2_31 H 0.318394 0.423051 0.527223 0.034 Uiso 0.0669(12) 1 calc R U P A -1
C3_31 C 0.2114(15) 0.4538(11) 0.6234(10) 0.0290(18) Uani 0.0669(12) 1 d G U P A
-1
H3_31 H 0.139058 0.505298 0.583502 0.035 Uiso 0.0669(12) 1 calc R U P A -1
C4_31 C 0.2120(15) 0.4260(13) 0.7167(11) 0.0307(14) Uani 0.0669(12) 1 d G U P A
-1
C5_31 C 0.3201(17) 0.3490(14) 0.7763(8) 0.0313(19) Uani 0.0669(12) 1 d G U P A
-1
H5_31 H 0.320484 0.330485 0.838794 0.038 Uiso 0.0669(12) 1 calc R U P A -1
C6_31 C 0.4275(15) 0.2998(12) 0.7426(11) 0.0298(17) Uani 0.0669(12) 1 d G U P A
-1
H6_31 H 0.499821 0.248237 0.782516 0.036 Uiso 0.0669(12) 1 calc R U P A -1
C7_31 C 0.093(3) 0.489(3) 0.752(3) 0.0314(15) Uani 0.0669(12) 1 d . U P A -1
F1_31 F -0.0118(16) 0.5317(12) 0.6971(10) 0.038(2) Uani 0.0669(12) 1 d . U P A
-1
F2_31 F 0.1285(14) 0.5522(10) 0.7736(9) 0.0343(16) Uani 0.0669(12) 1 d . U P A
-1
F3_31 F 0.0706(14) 0.4176(11) 0.8323(10) 0.0356(17) Uani 0.0669(12) 1 d . U P A
-1
C1_4 C 0.2637(2) 0.19699(18) 0.07593(15) 0.0590(6) Uani 1 1 d . . . . .
H1_4 H 0.188022 0.177028 0.090385 0.071 Uiso 1 1 calc R U . . .
C2_4 C 0.3466(3) 0.16903(15) 0.01658(15) 0.0581(6) Uani 1 1 d . . . . .
H2_4 H 0.326836 0.130256 -0.009231 0.070 Uiso 1 1 calc R U . . .
C3_4 C 0.4584(2) 0.19936(16) -0.00371(13) 0.0534(5) Uani 1 1 d . . . . .
H3_4 H 0.514039 0.181571 -0.043832 0.064 Uiso 1 1 calc R U . . .
C4_4 C 0.4873(2) 0.25504(15) 0.03476(14) 0.0505(5) Uani 1 1 d . . . . .
H4_4 H 0.563564 0.274434 0.021277 0.061 Uiso 1 1 calc R U . . .
C5_4 C 0.4070(2) 0.28293(14) 0.09256(15) 0.0504(5) Uani 1 1 d . . . . .
H5_4 H 0.428256 0.321345 0.118162 0.060 Uiso 1 1 calc R U . . .
C6_4 C 0.2950(2) 0.25490(17) 0.11335(14) 0.0541(5) Uani 1 1 d . . . . .
H6_4 H 0.239753 0.274674 0.152650 0.065 Uiso 1 1 calc R U . . .


_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
B1 N4_2 1.385(2) . ?
B1 N1 1.512(2) . ?
B1 C1_2 1.579(2) . ?
B2 N1 1.432(2) . ?
B2 C1_1 1.585(2) . ?
B2 C10_1 1.596(2) . ?
N1 N2_3 1.3736(19) . ?
N1 C1_31 1.562(12) . ?
C1_1 C2_1 1.407(2) . ?
C1_1 C6_1 1.408(2) . ?
C2_1 C3_1 1.393(2) . ?
C2_1 C8_1 1.506(2) . ?
C3_1 C4_1 1.385(3) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.386(3) . ?
C4_1 C9_1 1.508(2) . ?
C5_1 C6_1 1.396(2) . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.505(2) . ?
C7_1 H7A_1 0.9600 . ?
C7_1 H7B_1 0.9600 . ?
C7_1 H7C_1 0.9600 . ?
C8_1 H8A_1 0.9600 . ?
C8_1 H8B_1 0.9600 . ?
C8_1 H8C_1 0.9600 . ?
C9_1 H9A_1 0.9600 . ?
C9_1 H9B_1 0.9600 . ?
C9_1 H9C_1 0.9600 . ?
C10_1 C11_1 1.416(2) . ?
C10_1 C15_1 1.418(2) . ?
C12_1 C11_1 1.388(2) . ?
C12_1 C13_1 1.391(2) . ?
C12_1 H12_1 0.9300 . ?
C11_1 C16_1 1.514(2) . ?
C13_1 C14_1 1.388(2) . ?
C13_1 C18_1 1.506(2) . ?
C16_1 C1_2 1.530(2) . ?
C16_1 H16A_1 0.9700 . ?
C16_1 H16B_1 0.9700 . ?
C15_1 C14_1 1.397(2) . ?
C15_1 C17_1 1.511(2) . ?
C14_1 H14_1 0.9300 . ?
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 1.4717(18) . ?
C1_2 H1_2 0.9800 . ?
C2_2 N5_2 1.454(2) . ?
C2_2 C3_2 1.514(2) . ?
C2_2 H2A_2 0.9700 . ?
C2_2 H2AB_2 0.9700 . ?
C3_2 N4_2 1.4752(19) . ?
C3_2 H3A_2 0.9700 . ?
C3_2 H3AB_2 0.9700 . ?
C4_2 C5_2 1.398(2) . ?
C4_2 C9_2 1.404(2) . ?
C4_2 N4_2 1.439(2) . ?
C5_2 C6_2 1.389(2) . ?
C5_2 C11_2 1.510(2) . ?
C6_2 C7_2 1.390(2) . ?
C6_2 H6_2 0.9300 . ?
C7_2 C8_2 1.393(2) . ?
C7_2 C12_2 1.508(2) . ?
C8_2 C9_2 1.389(2) . ?
C8_2 H8_2 0.9300 . ?
C9_2 C10_2 1.507(2) . ?
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 1.406(2) . ?
C13_2 C14_2 1.409(2) . ?
C13_2 N5_2 1.432(2) . ?
C14_2 C15_2 1.385(2) . ?
C14_2 C20_2 1.507(2) . ?
C15_2 C16_2 1.395(3) . ?
C15_2 H15_2 0.9300 . ?
C16_2 C17_2 1.386(2) . ?
C16_2 C21_2 1.508(2) . ?
C17_2 C18_2 1.394(2) . ?
C17_2 H17_2 0.9300 . ?
C18_2 C19_2 1.510(2) . ?
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 . ?
N2_3 N3_3 1.256(2) . ?
N2_3 C6_31 1.395(18) . ?
N2_3 C2_31 1.680(18) . ?
N3_3 C2_31 0.549(17) . ?
N3_3 C1_31 0.921(17) . ?
N3_3 C1_3 1.4265(15) . ?
N3_3 C3_31 1.632(15) . ?
N3_3 C6_31 1.938(15) . ?
C1_3 C3_31 0.891(13) . ?
C1_3 C4_31 0.937(12) . ?
C1_3 C2_3 1.3900 . ?
C1_3 C6_3 1.3900 . ?
C1_3 C2_31 1.497(13) . ?
C1_3 C5_31 1.553(13) . ?
C1_3 C1_31 1.943(12) . ?
C1_3 C6_31 1.965(13) . ?
C2_3 C3_31 0.788(16) . ?
C2_3 C4_31 1.374(16) . ?
C2_3 C3_3 1.3900 . ?
C2_3 C7_31 2.02(4) . ?
C2_3 H2_3 0.9300 . ?
C3_3 F1_31 0.700(16) . ?
C3_3 C7_31 1.06(4) . ?
C3_3 C4_3 1.3900 . ?
C3_3 C4_31 1.784(14) . ?
C3_3 H3_3 0.9300 . ?
C4_3 F3_31 1.127(14) . ?
C4_3 F2_31 1.211(14) . ?
C4_3 C5_3 1.3900 . ?
C4_3 F1_31 1.444(16) . ?
C4_3 C7_3 1.4843(18) . ?
C4_3 C4_31 1.862(12) . ?
C5_3 C6_3 1.3900 . ?
C5_3 F3_31 1.414(14) . ?
C5_3 C7_31 1.47(3) . ?
C5_3 C4_31 1.567(15) . ?
C5_3 C5_31 1.613(16) . ?
C5_3 F2_31 1.880(14) . ?
C5_3 H5_3 0.9300 . ?
C6_3 C4_31 1.078(16) . ?
C6_3 C6_31 1.655(15) . ?
C6_3 H6_3 0.9300 . ?
C7_3 F2_3 1.326(2) . ?
C7_3 F3_3 1.339(2) . ?
C7_3 F1_3 1.342(2) . ?
C7_3 F3_31 1.686(14) . ?
C7_3 F2_31 1.694(14) . ?
C7_3 C7_31 1.81(4) . ?
C1_31 C2_31 1.3900 . ?
C1_31 C6_31 1.3900 . ?
C2_31 C3_31 1.3900 . ?
C2_31 H2_31 0.9300 . ?
C3_31 C4_31 1.3900 . ?
C3_31 H3_31 0.9300 . ?
C4_31 C5_31 1.3900 . ?
C4_31 C7_31 1.58(4) . ?
C5_31 C6_31 1.3900 . ?
C5_31 H5_31 0.9300 . ?
C6_31 H6_31 0.9300 . ?
C7_31 F1_31 1.26(4) . ?
C7_31 F2_31 1.32(4) . ?
C7_31 F3_31 1.38(4) . ?
C1_4 C6_4 1.384(3) . ?
C1_4 C2_4 1.389(4) . ?
C1_4 H1_4 0.9300 . ?
C2_4 C3_4 1.379(4) . ?
C2_4 H2_4 0.9300 . ?
C3_4 C4_4 1.355(3) . ?
C3_4 H3_4 0.9300 . ?
C4_4 C5_4 1.355(3) . ?
C4_4 H4_4 0.9300 . ?
C5_4 C6_4 1.364(3) . ?
C5_4 H5_4 0.9300 . ?
C6_4 H6_4 0.9300 . ?

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
N4_2 B1 N1 121.40(14) . . ?
N4_2 B1 C1_2 120.69(13) . . ?
N1 B1 C1_2 117.84(13) . . ?
N1 B2 C1_1 121.18(13) . . ?
N1 B2 C10_1 118.73(13) . . ?
C1_1 B2 C10_1 119.99(13) . . ?
N2_3 N1 B2 115.43(12) . . ?
N2_3 N1 B1 122.46(12) . . ?
B2 N1 B1 122.10(12) . . ?
N2_3 N1 C1_31 12.1(8) . . ?
B2 N1 C1_31 127.3(8) . . ?
B1 N1 C1_31 110.5(8) . . ?
C2_1 C1_1 C6_1 118.15(14) . . ?
C2_1 C1_1 B2 123.03(14) . . ?
C6_1 C1_1 B2 118.52(14) . . ?
C3_1 C2_1 C1_1 119.71(16) . . ?
C3_1 C2_1 C8_1 119.54(15) . . ?
C1_1 C2_1 C8_1 120.74(14) . . ?
C4_1 C3_1 C2_1 122.26(16) . . ?
C4_1 C3_1 H3_1 118.9 . . ?
C2_1 C3_1 H3_1 118.9 . . ?
C3_1 C4_1 C5_1 117.75(15) . . ?
C3_1 C4_1 C9_1 121.03(18) . . ?
C5_1 C4_1 C9_1 121.21(18) . . ?
C4_1 C5_1 C6_1 121.60(16) . . ?
C4_1 C5_1 H5_1 119.2 . . ?
C6_1 C5_1 H5_1 119.2 . . ?
C5_1 C6_1 C1_1 120.21(15) . . ?
C5_1 C6_1 C7_1 119.69(15) . . ?
C1_1 C6_1 C7_1 120.08(14) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C2_1 C8_1 H8A_1 109.5 . . ?
C2_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C2_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
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_1 117.38(13) . . ?
C11_1 C10_1 B2 119.81(13) . . ?
C15_1 C10_1 B2 122.54(13) . . ?
C11_1 C12_1 C13_1 121.72(14) . . ?
C11_1 C12_1 H12_1 119.1 . . ?
C13_1 C12_1 H12_1 119.1 . . ?
C12_1 C11_1 C10_1 120.90(14) . . ?
C12_1 C11_1 C16_1 117.67(13) . . ?
C10_1 C11_1 C16_1 121.43(13) . . ?
C14_1 C13_1 C12_1 117.72(14) . . ?
C14_1 C13_1 C18_1 121.73(14) . . ?
C12_1 C13_1 C18_1 120.54(15) . . ?
C11_1 C16_1 C1_2 113.40(12) . . ?
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 . . ?
C14_1 C15_1 C10_1 119.95(14) . . ?
C14_1 C15_1 C17_1 117.21(13) . . ?
C10_1 C15_1 C17_1 122.82(14) . . ?
C13_1 C14_1 C15_1 122.31(14) . . ?
C13_1 C14_1 H14_1 118.8 . . ?
C15_1 C14_1 H14_1 118.8 . . ?
C15_1 C17_1 H17A_1 109.5 . . ?
C15_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C15_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C13_1 C18_1 H18A_1 109.5 . . ?
C13_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C13_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_1 113.19(12) . . ?
N5_2 C1_2 B1 108.93(12) . . ?
C16_1 C1_2 B1 112.16(12) . . ?
N5_2 C1_2 H1_2 107.4 . . ?
C16_1 C1_2 H1_2 107.4 . . ?
B1 C1_2 H1_2 107.4 . . ?
N5_2 C2_2 C3_2 110.92(13) . . ?
N5_2 C2_2 H2A_2 109.5 . . ?
C3_2 C2_2 H2A_2 109.5 . . ?
N5_2 C2_2 H2AB_2 109.5 . . ?
C3_2 C2_2 H2AB_2 109.5 . . ?
H2A_2 C2_2 H2AB_2 108.0 . . ?
N4_2 C3_2 C2_2 111.85(13) . . ?
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_2 120.93(14) . . ?
C5_2 C4_2 N4_2 118.84(13) . . ?
C9_2 C4_2 N4_2 120.21(14) . . ?
C6_2 C5_2 C4_2 118.65(14) . . ?
C6_2 C5_2 C11_2 119.21(14) . . ?
C4_2 C5_2 C11_2 122.11(15) . . ?
C5_2 C6_2 C7_2 121.63(15) . . ?
C5_2 C6_2 H6_2 119.2 . . ?
C7_2 C6_2 H6_2 119.2 . . ?
C6_2 C7_2 C8_2 118.50(15) . . ?
C6_2 C7_2 C12_2 120.59(15) . . ?
C8_2 C7_2 C12_2 120.90(15) . . ?
C9_2 C8_2 C7_2 121.72(14) . . ?
C9_2 C8_2 H8_2 119.1 . . ?
C7_2 C8_2 H8_2 119.1 . . ?
C8_2 C9_2 C4_2 118.35(14) . . ?
C8_2 C9_2 C10_2 120.57(14) . . ?
C4_2 C9_2 C10_2 121.05(14) . . ?
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_2 119.63(14) . . ?
C18_2 C13_2 N5_2 124.48(14) . . ?
C14_2 C13_2 N5_2 115.89(14) . . ?
C15_2 C14_2 C13_2 119.45(15) . . ?
C15_2 C14_2 C20_2 120.22(14) . . ?
C13_2 C14_2 C20_2 120.33(15) . . ?
C14_2 C15_2 C16_2 121.96(15) . . ?
C14_2 C15_2 H15_2 119.0 . . ?
C16_2 C15_2 H15_2 119.0 . . ?
C17_2 C16_2 C15_2 117.58(16) . . ?
C17_2 C16_2 C21_2 121.04(17) . . ?
C15_2 C16_2 C21_2 121.38(16) . . ?
C16_2 C17_2 C18_2 122.71(16) . . ?
C16_2 C17_2 H17_2 118.6 . . ?
C18_2 C17_2 H17_2 118.6 . . ?
C17_2 C18_2 C13_2 118.60(15) . . ?
C17_2 C18_2 C19_2 118.88(15) . . ?
C13_2 C18_2 C19_2 122.51(14) . . ?
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 . . ?
B1 N4_2 C4_2 124.38(13) . . ?
B1 N4_2 C3_2 121.55(13) . . ?
C4_2 N4_2 C3_2 114.07(12) . . ?
C13_2 N5_2 C2_2 116.09(12) . . ?
C13_2 N5_2 C1_2 120.57(12) . . ?
C2_2 N5_2 C1_2 110.84(12) . . ?
N3_3 N2_3 N1 112.32(13) . . ?
N3_3 N2_3 C6_31 93.8(6) . . ?
N1 N2_3 C6_31 143.1(6) . . ?
N3_3 N2_3 C2_31 13.7(7) . . ?
N1 N2_3 C2_31 108.4(5) . . ?
C6_31 N2_3 C2_31 102.7(7) . . ?
C2_31 N3_3 C1_31 141(3) . . ?
C2_31 N3_3 N2_3 133(2) . . ?
C1_31 N3_3 N2_3 7.4(14) . . ?
C2_31 N3_3 C1_3 86.6(15) . . ?
C1_31 N3_3 C1_3 109.9(9) . . ?
N2_3 N3_3 C1_3 112.02(13) . . ?
C2_31 N3_3 C3_31 54.8(13) . . ?
C1_31 N3_3 C3_31 139.5(12) . . ?
N2_3 N3_3 C3_31 139.0(6) . . ?
C1_3 N3_3 C3_31 33.0(5) . . ?
C2_31 N3_3 C6_31 145(2) . . ?
C1_31 N3_3 C6_31 41.5(6) . . ?
N2_3 N3_3 C6_31 45.9(5) . . ?
C1_3 N3_3 C6_31 69.5(5) . . ?
C3_31 N3_3 C6_31 101.9(6) . . ?
C3_31 C1_3 C4_31 99.0(12) . . ?
C3_31 C1_3 C2_3 31.8(11) . . ?
C4_31 C1_3 C2_3 69.3(10) . . ?
C3_31 C1_3 C6_3 148.4(11) . . ?
C4_31 C1_3 C6_3 50.7(10) . . ?
C2_3 C1_3 C6_3 120.0 . . ?
C3_31 C1_3 N3_3 86.3(11) . . ?
C4_31 C1_3 N3_3 174.1(10) . . ?
C2_3 C1_3 N3_3 116.41(9) . . ?
C6_3 C1_3 N3_3 123.59(9) . . ?
C3_31 C1_3 C2_31 65.6(8) . . ?
C4_31 C1_3 C2_31 162.5(13) . . ?
C2_3 C1_3 C2_31 96.7(7) . . ?
C6_3 C1_3 C2_31 142.1(7) . . ?
N3_3 C1_3 C2_31 21.5(7) . . ?
C3_31 C1_3 C5_31 159.6(12) . . ?
C4_31 C1_3 C5_31 62.2(7) . . ?
C2_3 C1_3 C5_31 131.4(6) . . ?
C6_3 C1_3 C5_31 11.5(6) . . ?
N3_3 C1_3 C5_31 112.2(6) . . ?
C2_31 C1_3 C5_31 131.4(9) . . ?
C3_31 C1_3 C1_31 110.8(10) . . ?
C4_31 C1_3 C1_31 147.6(11) . . ?
C2_3 C1_3 C1_31 142.1(5) . . ?
C6_3 C1_3 C1_31 97.5(6) . . ?
N3_3 C1_3 C1_31 26.5(5) . . ?
C2_31 C1_3 C1_31 45.4(3) . . ?
C5_31 C1_3 C1_31 86.3(6) . . ?
C3_31 C1_3 C6_31 151.5(11) . . ?
C4_31 C1_3 C6_31 106.7(10) . . ?
C2_3 C1_3 C6_31 175.9(5) . . ?
C6_3 C1_3 C6_31 56.0(5) . . ?
N3_3 C1_3 C6_31 67.6(5) . . ?
C2_31 C1_3 C6_31 87.0(6) . . ?
C5_31 C1_3 C6_31 44.7(3) . . ?
C1_31 C1_3 C6_31 41.7(3) . . ?
C3_31 C2_3 C4_31 74.6(10) . . ?
C3_31 C2_3 C1_3 36.6(10) . . ?
C4_31 C2_3 C1_3 39.6(5) . . ?
C3_31 C2_3 C3_3 152.1(11) . . ?
C4_31 C2_3 C3_3 80.4(5) . . ?
C1_3 C2_3 C3_3 120.0 . . ?
C3_31 C2_3 C7_31 124.4(14) . . ?
C4_31 C2_3 C7_31 51.2(10) . . ?
C1_3 C2_3 C7_31 90.8(9) . . ?
C3_3 C2_3 C7_31 29.2(9) . . ?
C3_31 C2_3 H2_3 85.4 . . ?
C4_31 C2_3 H2_3 159.6 . . ?
C1_3 C2_3 H2_3 120.0 . . ?
C3_3 C2_3 H2_3 120.0 . . ?
C7_31 C2_3 H2_3 149.2 . . ?
F1_31 C3_3 C7_31 89(2) . . ?
F1_31 C3_3 C4_3 80.0(13) . . ?
C7_31 C3_3 C4_3 9.3(19) . . ?
F1_31 C3_3 C2_3 147.3(14) . . ?
C7_31 C3_3 C2_3 110.8(18) . . ?
C4_3 C3_3 C2_3 120.0 . . ?
F1_31 C3_3 C4_31 140.2(14) . . ?
C7_31 C3_3 C4_31 61.4(19) . . ?
C4_3 C3_3 C4_31 70.6(5) . . ?
C2_3 C3_3 C4_31 49.4(5) . . ?
F1_31 C3_3 H3_3 48.1 . . ?
C7_31 C3_3 H3_3 129.1 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C4_31 C3_3 H3_3 169.4 . . ?
F3_31 C4_3 F2_31 134.1(10) . . ?
F3_31 C4_3 C3_3 126.6(7) . . ?
F2_31 C4_3 C3_3 99.2(7) . . ?
F3_31 C4_3 C5_3 67.4(7) . . ?
F2_31 C4_3 C5_3 92.4(7) . . ?
C3_3 C4_3 C5_3 120.0 . . ?
F3_31 C4_3 F1_31 112.9(10) . . ?
F2_31 C4_3 F1_31 107.4(9) . . ?
C3_3 C4_3 F1_31 28.5(6) . . ?
C5_3 C4_3 F1_31 143.6(6) . . ?
F3_31 C4_3 C7_3 79.2(7) . . ?
F2_31 C4_3 C7_3 77.1(7) . . ?
C3_3 C4_3 C7_3 119.31(9) . . ?
C5_3 C4_3 C7_3 120.68(9) . . ?
F1_31 C4_3 C7_3 93.8(6) . . ?
F3_31 C4_3 C4_31 100.0(9) . . ?
F2_31 C4_3 C4_31 100.7(9) . . ?
C3_3 C4_3 C4_31 64.6(5) . . ?
C5_3 C4_3 C4_31 55.4(5) . . ?
F1_31 C4_3 C4_31 90.4(8) . . ?
C7_3 C4_3 C4_31 175.6(5) . . ?
C4_3 C5_3 C6_3 120.0 . . ?
C4_3 C5_3 F3_31 47.4(6) . . ?
C6_3 C5_3 F3_31 131.4(6) . . ?
C4_3 C5_3 C7_31 15.2(14) . . ?
C6_3 C5_3 C7_31 104.8(14) . . ?
F3_31 C5_3 C7_31 57.0(15) . . ?
C4_3 C5_3 C4_31 77.8(5) . . ?
C6_3 C5_3 C4_31 42.2(5) . . ?
F3_31 C5_3 C4_31 103.2(8) . . ?
C7_31 C5_3 C4_31 62.6(15) . . ?
C4_3 C5_3 C5_31 129.5(5) . . ?
C6_3 C5_3 C5_31 9.7(5) . . ?
F3_31 C5_3 C5_31 134.4(9) . . ?
C7_31 C5_3 C5_31 114.4(15) . . ?
C4_31 C5_3 C5_31 51.8(4) . . ?
C4_3 C5_3 F2_31 40.0(4) . . ?
C6_3 C5_3 F2_31 119.9(4) . . ?
F3_31 C5_3 F2_31 80.2(7) . . ?
C7_31 C5_3 F2_31 44.3(15) . . ?
C4_31 C5_3 F2_31 87.8(7) . . ?
C5_31 C5_3 F2_31 127.5(8) . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
F3_31 C5_3 H5_3 90.9 . . ?
C7_31 C5_3 H5_3 135.2 . . ?
C4_31 C5_3 H5_3 162.2 . . ?
C5_31 C5_3 H5_3 110.5 . . ?
F2_31 C5_3 H5_3 105.5 . . ?
C4_31 C6_3 C5_3 77.7(7) . . ?
C4_31 C6_3 C1_3 42.3(7) . . ?
C5_3 C6_3 C1_3 120.0 . . ?
C4_31 C6_3 C6_31 122.1(9) . . ?
C5_3 C6_3 C6_31 160.1(5) . . ?
C1_3 C6_3 C6_31 79.8(5) . . ?
C4_31 C6_3 H6_3 162.3 . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C1_3 C6_3 H6_3 120.0 . . ?
C6_31 C6_3 H6_3 40.2 . . ?
F2_3 C7_3 F3_3 105.61(15) . . ?
F2_3 C7_3 F1_3 105.80(15) . . ?
F3_3 C7_3 F1_3 106.37(16) . . ?
F2_3 C7_3 C4_3 113.59(13) . . ?
F3_3 C7_3 C4_3 112.42(15) . . ?
F1_3 C7_3 C4_3 112.44(14) . . ?
F2_3 C7_3 F3_31 82.2(5) . . ?
F3_3 C7_3 F3_31 150.3(5) . . ?
F1_3 C7_3 F3_31 98.6(5) . . ?
C4_3 C7_3 F3_31 41.0(5) . . ?
F2_3 C7_3 F2_31 111.5(5) . . ?
F3_3 C7_3 F2_31 71.3(5) . . ?
F1_3 C7_3 F2_31 141.9(5) . . ?
C4_3 C7_3 F2_31 44.2(5) . . ?
F3_31 C7_3 F2_31 79.1(7) . . ?
F2_3 C7_3 C7_31 120.6(11) . . ?
F3_3 C7_3 C7_31 109.1(12) . . ?
F1_3 C7_3 C7_31 108.5(12) . . ?
C4_3 C7_3 C7_31 7.1(11) . . ?
F3_31 C7_3 C7_31 46.1(12) . . ?
F2_31 C7_3 C7_31 44.1(13) . . ?
N3_3 C1_31 C2_31 14.5(12) . . ?
N3_3 C1_31 C6_31 112.4(8) . . ?
C2_31 C1_31 C6_31 120.0 . . ?
N3_3 C1_31 N1 121.1(15) . . ?
C2_31 C1_31 N1 114.4(11) . . ?
C6_31 C1_31 N1 125.5(11) . . ?
N3_3 C1_31 C1_3 43.7(6) . . ?
C2_31 C1_31 C1_3 50.1(4) . . ?
C6_31 C1_31 C1_3 70.0(4) . . ?
N1 C1_31 C1_3 164.5(12) . . ?
N3_3 C2_31 C3_31 106.4(14) . . ?
N3_3 C2_31 C1_31 25(2) . . ?
C3_31 C2_31 C1_31 120.0 . . ?
N3_3 C2_31 C1_3 72.0(13) . . ?
C3_31 C2_31 C1_3 35.7(5) . . ?
C1_31 C2_31 C1_3 84.5(5) . . ?
N3_3 C2_31 N2_3 32.9(16) . . ?
C3_31 C2_31 N2_3 123.4(6) . . ?
C1_31 C2_31 N2_3 8.1(8) . . ?
C1_3 C2_31 N2_3 88.7(7) . . ?
N3_3 C2_31 H2_31 128.8 . . ?
C3_31 C2_31 H2_31 120.0 . . ?
C1_31 C2_31 H2_31 120.0 . . ?
C1_3 C2_31 H2_31 155.2 . . ?
N2_3 C2_31 H2_31 116.0 . . ?
C2_3 C3_31 C1_3 111.7(18) . . ?
C2_3 C3_31 C2_31 164.5(15) . . ?
C1_3 C3_31 C2_31 78.7(8) . . ?
C2_3 C3_31 C4_31 72.3(13) . . ?
C1_3 C3_31 C4_31 41.7(8) . . ?
C2_31 C3_31 C4_31 120.0 . . ?
C2_3 C3_31 N3_3 162.1(19) . . ?
C1_3 C3_31 N3_3 60.7(8) . . ?
C2_31 C3_31 N3_3 18.8(5) . . ?
C4_31 C3_31 N3_3 102.4(5) . . ?
C2_3 C3_31 H3_31 48.7 . . ?
C1_3 C3_31 H3_31 160.3 . . ?
C2_31 C3_31 H3_31 120.0 . . ?
C4_31 C3_31 H3_31 120.0 . . ?
N3_3 C3_31 H3_31 137.0 . . ?
C1_3 C4_31 C6_3 87.0(10) . . ?
C1_3 C4_31 C2_3 71.1(10) . . ?
C6_3 C4_31 C2_3 158.0(11) . . ?
C1_3 C4_31 C5_31 81.2(8) . . ?
C6_3 C4_31 C5_31 6.0(7) . . ?
C2_3 C4_31 C5_31 152.1(7) . . ?
C1_3 C4_31 C3_31 39.3(8) . . ?
C6_3 C4_31 C3_31 125.5(7) . . ?
C2_3 C4_31 C3_31 33.1(7) . . ?
C5_31 C4_31 C3_31 120.0 . . ?
C1_3 C4_31 C5_3 147.0(14) . . ?
C6_3 C4_31 C5_3 60.1(7) . . ?
C2_3 C4_31 C5_3 141.8(9) . . ?
C5_31 C4_31 C5_3 65.8(9) . . ?
C3_31 C4_31 C5_3 172.1(11) . . ?
C1_3 C4_31 C7_31 157(2) . . ?
C6_3 C4_31 C7_31 115.7(17) . . ?
C2_3 C4_31 C7_31 86.2(15) . . ?
C5_31 C4_31 C7_31 121.4(16) . . ?
C3_31 C4_31 C7_31 118.4(16) . . ?
C5_3 C4_31 C7_31 55.7(14) . . ?
C1_3 C4_31 C3_3 121.3(13) . . ?
C6_3 C4_31 C3_3 151.7(11) . . ?
C2_3 C4_31 C3_3 50.2(5) . . ?
C5_31 C4_31 C3_3 157.2(9) . . ?
C3_31 C4_31 C3_3 82.8(9) . . ?
C5_3 C4_31 C3_3 91.6(6) . . ?
C7_31 C4_31 C3_3 36.0(14) . . ?
C1_3 C4_31 C4_3 166.0(15) . . ?
C6_3 C4_31 C4_3 106.9(10) . . ?
C2_3 C4_31 C4_3 95.0(7) . . ?
C5_31 C4_31 C4_3 112.6(9) . . ?
C3_31 C4_31 C4_3 127.2(9) . . ?
C5_3 C4_31 C4_3 46.9(3) . . ?
C7_31 C4_31 C4_3 8.8(13) . . ?
C3_3 C4_31 C4_3 44.8(3) . . ?
C6_31 C5_31 C4_31 120.0 . . ?
C6_31 C5_31 C1_3 83.6(5) . . ?
C4_31 C5_31 C1_3 36.6(5) . . ?
C6_31 C5_31 C5_3 174.2(12) . . ?
C4_31 C5_31 C5_3 62.4(8) . . ?
C1_3 C5_31 C5_3 99.0(9) . . ?
C6_31 C5_31 H5_31 120.0 . . ?
C4_31 C5_31 H5_31 120.0 . . ?
C1_3 C5_31 H5_31 156.2 . . ?
C5_3 C5_31 H5_31 57.9 . . ?
C5_31 C6_31 C1_31 120.0 . . ?
C5_31 C6_31 N2_3 131.6(7) . . ?
C1_31 C6_31 N2_3 15.0(8) . . ?
C5_31 C6_31 C6_3 7.9(5) . . ?
C1_31 C6_31 C6_3 112.2(5) . . ?
N2_3 C6_31 C6_3 123.7(9) . . ?
C5_31 C6_31 N3_3 94.6(4) . . ?
C1_31 C6_31 N3_3 26.1(5) . . ?
N2_3 C6_31 N3_3 40.3(4) . . ?
C6_3 C6_31 N3_3 87.0(6) . . ?
C5_31 C6_31 C1_3 51.8(4) . . ?
C1_31 C6_31 C1_3 68.3(4) . . ?
N2_3 C6_31 C1_3 81.1(7) . . ?
C6_3 C6_31 C1_3 44.1(3) . . ?
N3_3 C6_31 C1_3 42.9(3) . . ?
C5_31 C6_31 H6_31 120.0 . . ?
C1_31 C6_31 H6_31 120.0 . . ?
N2_3 C6_31 H6_31 107.6 . . ?
C6_3 C6_31 H6_31 127.7 . . ?
N3_3 C6_31 H6_31 144.9 . . ?
C1_3 C6_31 H6_31 171.2 . . ?
C3_3 C7_31 F1_31 33.9(13) . . ?
C3_3 C7_31 F2_31 113(3) . . ?
F1_31 C7_31 F2_31 113(3) . . ?
C3_3 C7_31 F3_31 135(3) . . ?
F1_31 C7_31 F3_31 109(3) . . ?
F2_31 C7_31 F3_31 106(3) . . ?
C3_3 C7_31 C5_3 144(3) . . ?
F1_31 C7_31 C5_3 162(3) . . ?
F2_31 C7_31 C5_3 85(2) . . ?
F3_31 C7_31 C5_3 59.5(15) . . ?
C3_3 C7_31 C4_31 83(2) . . ?
F1_31 C7_31 C4_31 113(3) . . ?
F2_31 C7_31 C4_31 112(3) . . ?
F3_31 C7_31 C4_31 104(2) . . ?
C5_3 C7_31 C4_31 61.7(14) . . ?
C3_3 C7_31 C7_3 117(2) . . ?
F1_31 C7_31 C7_3 86(2) . . ?
F2_31 C7_31 C7_3 63.1(16) . . ?
F3_31 C7_31 C7_3 62.0(16) . . ?
C5_3 C7_31 C7_3 99(2) . . ?
C4_31 C7_31 C7_3 160(2) . . ?
C3_3 C7_31 C2_3 39.9(14) . . ?
F1_31 C7_31 C2_3 71.5(19) . . ?
F2_31 C7_31 C2_3 120(2) . . ?
F3_31 C7_31 C2_3 130(2) . . ?
C5_3 C7_31 C2_3 104.4(18) . . ?
C4_31 C7_31 C2_3 42.6(11) . . ?
C7_3 C7_31 C2_3 157(2) . . ?
C3_3 F1_31 C7_31 57(2) . . ?
C3_3 F1_31 C4_3 71.5(12) . . ?
C7_31 F1_31 C4_3 14.4(17) . . ?
C4_3 F2_31 C7_31 16.9(16) . . ?
C4_3 F2_31 C7_3 58.7(6) . . ?
C7_31 F2_31 C7_3 72.8(17) . . ?
C4_3 F2_31 C5_3 47.6(5) . . ?
C7_31 F2_31 C5_3 51.1(15) . . ?
C7_3 F2_31 C5_3 88.5(6) . . ?
C4_3 F3_31 C7_31 13.6(16) . . ?
C4_3 F3_31 C5_3 65.2(7) . . ?
C7_31 F3_31 C5_3 63.5(15) . . ?
C4_3 F3_31 C7_3 59.8(6) . . ?
C7_31 F3_31 C7_3 71.8(16) . . ?
C5_3 F3_31 C7_3 107.0(9) . . ?
C6_4 C1_4 C2_4 119.3(2) . . ?
C6_4 C1_4 H1_4 120.4 . . ?
C2_4 C1_4 H1_4 120.4 . . ?
C3_4 C2_4 C1_4 119.33(19) . . ?
C3_4 C2_4 H2_4 120.3 . . ?
C1_4 C2_4 H2_4 120.3 . . ?
C4_4 C3_4 C2_4 120.1(2) . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C5_4 C4_4 C3_4 121.1(2) . . ?
C5_4 C4_4 H4_4 119.5 . . ?
C3_4 C4_4 H4_4 119.5 . . ?
C4_4 C5_4 C6_4 120.3(2) . . ?
C4_4 C5_4 H5_4 119.9 . . ?
C6_4 C5_4 H5_4 119.9 . . ?
C5_4 C6_4 C1_4 120.0(2) . . ?
C5_4 C6_4 H6_4 120.0 . . ?
C1_4 C6_4 H6_4 120.0 . . ?

_refine_diff_density_max         0.450
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.053


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Photo-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AnRe172_ref_a
_database_code_depnum_ccdc_archive 'CCDC 1993151'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_AnRe172_ref_a       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
RESPONSE: Reflection affected by beamstop
;



_audit_creation_method           'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H53 B2 N3'
_chemical_formula_sum            'C45 H53 B2 N3'
_chemical_formula_weight         657.52

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'
_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                   10.4340(3)
_cell_length_b                   12.8967(5)
_cell_length_c                   15.2156(5)
_cell_angle_alpha                71.824(3)
_cell_angle_beta                 84.929(2)
_cell_angle_gamma                86.835(3)
_cell_volume                     1936.87(11)
_cell_formula_units_Z            2.00
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    19813
_cell_measurement_theta_min      3.0850
_cell_measurement_theta_max      77.0340
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             708.000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    0.483
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian

_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
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      100.01(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            39704
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.066
_diffrn_reflns_theta_max         77.858
_diffrn_reflns_theta_full        67.685
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8113
_reflns_number_gt                7063
_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 1.171.40.71a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_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)+(0.0615P)²+0.7245P] 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         8113
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_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
C1_1 C 0.55153(12) 0.30648(10) 0.23506(9) 0.0232(3) Uani 1 1 d . . . . .
C2_1 C 0.64062(12) 0.26241(11) 0.30232(9) 0.0253(3) Uani 1 1 d . . . . .
C3_1 C 0.75239(13) 0.20701(11) 0.28075(10) 0.0291(3) Uani 1 1 d . . . . .
H3_1 H 0.810526 0.178671 0.325839 0.035 Uiso 1 1 calc R U . . .
C4_1 C 0.77867(13) 0.19329(12) 0.19421(11) 0.0308(3) Uani 1 1 d . . . . .
C5_1 C 0.68952(13) 0.23504(12) 0.12837(10) 0.0290(3) Uani 1 1 d . . . . .
H5_1 H 0.704804 0.225238 0.070294 0.035 Uiso 1 1 calc R U . . .
C6_1 C 0.57761(12) 0.29130(11) 0.14719(9) 0.0254(3) Uani 1 1 d . . . . .
C7_1 C 0.48365(14) 0.33339(13) 0.07351(10) 0.0307(3) Uani 1 1 d . . . . .
H00X_1 H 0.521015 0.324800 0.016143 0.046 Uiso 1 1 calc R U . . .
H7_1 H 0.463969 0.409281 0.065258 0.046 Uiso 1 1 calc R U . . .
H010_1 H 0.406091 0.292914 0.092169 0.046 Uiso 1 1 calc R U . . .
C8_1 C 0.62252(13) 0.27459(12) 0.39826(10) 0.0292(3) Uani 1 1 d . . . . .
H00M_1 H 0.631705 0.204300 0.443810 0.044 Uiso 1 1 calc R U . . .
H00O_1 H 0.538166 0.305102 0.407133 0.044 Uiso 1 1 calc R U . . .
H00P_1 H 0.686186 0.322127 0.404790 0.044 Uiso 1 1 calc R U . . .
C9_1 C 0.90142(15) 0.13571(15) 0.17071(13) 0.0423(4) Uani 1 1 d . . . . .
H01P_1 H 0.949667 0.184730 0.119325 0.063 Uiso 1 1 calc R U . . .
H01Q_1 H 0.880205 0.072883 0.154434 0.063 Uiso 1 1 calc R U . . .
H01R_1 H 0.952093 0.113076 0.223496 0.063 Uiso 1 1 calc R U . . .
C10_1 C 0.40393(12) 0.50046(11) 0.21433(8) 0.0220(3) Uani 1 1 d . . . . .
C15_1 C 0.49615(12) 0.57279(11) 0.22325(9) 0.0235(3) Uani 1 1 d . . . . .
C14_1 C 0.47740(14) 0.68542(11) 0.18736(10) 0.0276(3) Uani 1 1 d . . . . .
H14_1 H 0.539746 0.730670 0.194058 0.033 Uiso 1 1 calc R U . . .
C13_1 C 0.36876(14) 0.73266(11) 0.14186(10) 0.0286(3) Uani 1 1 d . . . . .
C12_1 C 0.27971(13) 0.66281(11) 0.13086(9) 0.0261(3) Uani 1 1 d . . . . .
H12_1 H 0.206982 0.692446 0.099726 0.031 Uiso 1 1 calc R U . . .
C11_1 C 0.29528(12) 0.54974(11) 0.16478(8) 0.0226(3) Uani 1 1 d . . . . .
C16_1 C 0.19410(12) 0.48210(11) 0.14540(9) 0.0227(3) Uani 1 1 d . . . . .
H00A_1 H 0.236518 0.425849 0.122358 0.027 Uiso 1 1 calc R U . . .
H00B_1 H 0.143270 0.528516 0.097008 0.027 Uiso 1 1 calc R U . . .
C17_1 C 0.61664(13) 0.53318(12) 0.27318(10) 0.0267(3) Uani 1 1 d . . . . .
H00C_1 H 0.672886 0.593120 0.262091 0.040 Uiso 1 1 calc R U . . .
H00E_1 H 0.659509 0.477610 0.250670 0.040 Uiso 1 1 calc R U . . .
H00F_1 H 0.594234 0.503604 0.338549 0.040 Uiso 1 1 calc R U . . .
C18_1 C 0.35032(17) 0.85498(13) 0.10339(12) 0.0405(4) Uani 1 1 d . . . . .
H01M_1 H 0.385298 0.889009 0.143466 0.061 Uiso 1 1 calc R U . . .
H01N_1 H 0.260129 0.873400 0.099639 0.061 Uiso 1 1 calc R U . . .
H01O_1 H 0.393797 0.880313 0.042610 0.061 Uiso 1 1 calc R U . . .
C1_2 C 0.10392(12) 0.42796(11) 0.23040(9) 0.0223(3) Uani 1 1 d . . . . .
H1_2 H 0.050867 0.377107 0.214337 0.027 Uiso 1 1 calc R U . . .
N5_2 N 0.01735(10) 0.50675(9) 0.25981(7) 0.0231(2) Uani 1 1 d . . . . .
N4_2 N 0.13486(10) 0.34698(9) 0.40516(7) 0.0220(2) Uani 1 1 d . . . . .
C3_2 C 0.01811(13) 0.40795(13) 0.42533(9) 0.0282(3) Uani 1 1 d . . . . .
H00U_2 H 0.043083 0.468827 0.444069 0.034 Uiso 1 1 calc R U . . .
H00W_2 H -0.033509 0.360483 0.476799 0.034 Uiso 1 1 calc R U . . .
C4_2 C 0.19670(12) 0.28465(11) 0.48667(8) 0.0223(3) Uani 1 1 d . . . . .
C5_2 C 0.15660(13) 0.17838(12) 0.53341(9) 0.0271(3) Uani 1 1 d . . . . .
C6_2 C 0.21782(15) 0.11792(12) 0.61174(10) 0.0305(3) Uani 1 1 d . . . . .
H6_2 H 0.191573 0.047308 0.643002 0.037 Uiso 1 1 calc R U . . .
C7_2 C 0.31687(14) 0.15953(12) 0.64481(9) 0.0292(3) Uani 1 1 d . . . . .
C8_2 C 0.35302(13) 0.26624(12) 0.59786(9) 0.0271(3) Uani 1 1 d . . . . .
H8_2 H 0.418858 0.295496 0.619238 0.033 Uiso 1 1 calc R U . . .
C9_2 C 0.29323(12) 0.33056(11) 0.51960(9) 0.0235(3) Uani 1 1 d . . . . .
C10_2 C 0.33151(14) 0.44701(12) 0.47265(10) 0.0290(3) Uani 1 1 d . . . . .
H01A_2 H 0.408547 0.460336 0.497075 0.043 Uiso 1 1 calc R U . . .
H01B_2 H 0.263531 0.495622 0.483868 0.043 Uiso 1 1 calc R U . . .
H01C_2 H 0.346852 0.459244 0.407101 0.043 Uiso 1 1 calc R U . . .
C11_2 C 0.05190(16) 0.12857(14) 0.49938(11) 0.0376(4) Uani 1 1 d . . . . .
H01G_2 H 0.024232 0.063278 0.546620 0.056 Uiso 1 1 calc R U . . .
H01H_2 H 0.084157 0.111000 0.444516 0.056 Uiso 1 1 calc R U . . .
H01I_2 H -0.019570 0.179631 0.485282 0.056 Uiso 1 1 calc R U . . .
C12_2 C 0.38016(17) 0.09129(14) 0.73009(11) 0.0394(4) Uani 1 1 d . . . . .
H01J_2 H 0.380993 0.015812 0.733039 0.059 Uiso 1 1 calc R U . . .
H01K_2 H 0.332901 0.100552 0.784332 0.059 Uiso 1 1 calc R U . . .
H01L_2 H 0.466905 0.114031 0.727246 0.059 Uiso 1 1 calc R U . . .
C13_2 C -0.04495(12) 0.59524(11) 0.19375(9) 0.0245(3) Uani 1 1 d . . . . .
C14_2 C -0.03980(14) 0.69860(12) 0.20591(10) 0.0296(3) Uani 1 1 d . . . . .
C15_2 C -0.09674(16) 0.78817(13) 0.14331(11) 0.0372(3) Uani 1 1 d . . . . .
H15_2 H -0.093345 0.856405 0.151583 0.045 Uiso 1 1 calc R U . . .
C16_2 C -0.15844(16) 0.77939(13) 0.06891(11) 0.0378(4) Uani 1 1 d . . . . .
C17_2 C -0.16418(14) 0.67641(13) 0.05913(10) 0.0331(3) Uani 1 1 d . . . . .
H17_2 H -0.205485 0.669114 0.009754 0.040 Uiso 1 1 calc R U . . .
C18_2 C -0.11036(12) 0.58323(12) 0.12055(9) 0.0264(3) Uani 1 1 d . . . . .
C19_2 C -0.13018(13) 0.47385(12) 0.10865(10) 0.0290(3) Uani 1 1 d . . . . .
H00I_2 H -0.200324 0.479649 0.070420 0.044 Uiso 1 1 calc R U . . .
H00K_2 H -0.149670 0.421393 0.168263 0.044 Uiso 1 1 calc R U . . .
H00L_2 H -0.053202 0.450722 0.079663 0.044 Uiso 1 1 calc R U . . .
C20_2 C 0.02618(16) 0.71278(13) 0.28524(11) 0.0364(3) Uani 1 1 d . . . . .
H01D_2 H 0.040926 0.788816 0.273911 0.055 Uiso 1 1 calc R U . . .
H01E_2 H 0.107024 0.672821 0.290693 0.055 Uiso 1 1 calc R U . . .
H01F_2 H -0.027293 0.685739 0.341738 0.055 Uiso 1 1 calc R U . . .
C21_2 C -0.2196(2) 0.87807(16) 0.00231(14) 0.0564(5) Uani 1 1 d . . . . .
H01T_2 H -0.243500 0.859540 -0.050322 0.085 Uiso 1 1 calc R U . . .
H01U_2 H -0.159394 0.935969 -0.018007 0.085 Uiso 1 1 calc R U . . .
H01V_2 H -0.294930 0.901508 0.032849 0.085 Uiso 1 1 calc R U . . .
C2_2 C -0.06239(12) 0.45074(12) 0.34302(9) 0.0269(3) Uani 1 1 d . . . . .
H00Q_2 H -0.104133 0.390494 0.332905 0.032 Uiso 1 1 calc R U . . .
H00T_2 H -0.128833 0.500887 0.355707 0.032 Uiso 1 1 calc R U . . .
B1_3 B 0.18424(13) 0.36010(12) 0.31423(10) 0.0212(3) Uani 1 1 d . . . . .
N1_3 N 0.31057(10) 0.30808(9) 0.29457(7) 0.0208(2) Uani 1 1 d . . . . .
C1_3 C 0.30893(12) 0.19099(11) 0.31576(9) 0.0233(3) Uani 1 1 d . . . . .
B2_3 B 0.42015(13) 0.36995(12) 0.25195(10) 0.0213(3) Uani 1 1 d . . . . .
C3_3 C 0.23129(15) 0.03463(13) 0.28284(11) 0.0347(3) Uani 1 1 d . . . . .
H3_3 H 0.184058 0.006178 0.247109 0.042 Uiso 1 1 calc R U . . .
C4_3 C 0.29422(16) -0.03488(13) 0.35607(13) 0.0392(4) Uani 1 1 d . . . . .
H4_3 H 0.289435 -0.110136 0.369852 0.047 Uiso 1 1 calc R U . . .
C5_3 C 0.36420(16) 0.00853(13) 0.40851(13) 0.0417(4) Uani 1 1 d . . . . .
H01S_3 H 0.407347 -0.038034 0.457260 0.050 Uiso 1 1 calc R U . . .
C6_3 C 0.37095(14) 0.12060(12) 0.38941(11) 0.0324(3) Uani 1 1 d . . . . .
H6_3 H 0.417110 0.148636 0.426005 0.039 Uiso 1 1 calc R U . . .
C2_3 C 0.23885(13) 0.14717(12) 0.26279(10) 0.0281(3) Uani 1 1 d . . . . .
H2_3 H 0.196619 0.193588 0.213461 0.034 Uiso 1 1 calc R U . . .


_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
C1_1 C2_1 1.4076(18) . ?
C1_1 C6_1 1.4117(19) . ?
C1_1 B2_3 1.6001(18) . ?
C2_1 C3_1 1.4017(19) . ?
C2_1 C8_1 1.511(2) . ?
C3_1 C4_1 1.384(2) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.390(2) . ?
C4_1 C9_1 1.5163(19) . ?
C5_1 C6_1 1.3960(18) . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.5062(19) . ?
C7_1 H00X_1 0.9600 . ?
C7_1 H7_1 0.9600 . ?
C7_1 H010_1 0.9600 . ?
C8_1 H00M_1 0.9600 . ?
C8_1 H00O_1 0.9600 . ?
C8_1 H00P_1 0.9600 . ?
C9_1 H01P_1 0.9600 . ?
C9_1 H01Q_1 0.9600 . ?
C9_1 H01R_1 0.9600 . ?
C10_1 C15_1 1.4197(19) . ?
C10_1 C11_1 1.4249(17) . ?
C10_1 B2_3 1.6043(19) . ?
C15_1 C14_1 1.3924(19) . ?
C15_1 C17_1 1.5082(18) . ?
C14_1 C13_1 1.391(2) . ?
C14_1 H14_1 0.9300 . ?
C13_1 C12_1 1.384(2) . ?
C13_1 C18_1 1.510(2) . ?
C12_1 C11_1 1.3922(19) . ?
C12_1 H12_1 0.9300 . ?
C11_1 C16_1 1.5098(19) . ?
C16_1 C1_2 1.5296(17) . ?
C16_1 H00A_1 0.9700 . ?
C16_1 H00B_1 0.9700 . ?
C17_1 H00C_1 0.9600 . ?
C17_1 H00E_1 0.9600 . ?
C17_1 H00F_1 0.9600 . ?
C18_1 H01M_1 0.9600 . ?
C18_1 H01N_1 0.9600 . ?
C18_1 H01O_1 0.9600 . ?
C1_2 N5_2 1.4694(16) . ?
C1_2 B1_3 1.5832(19) . ?
C1_2 H1_2 0.9800 . ?
N5_2 C13_2 1.4328(17) . ?
N5_2 C2_2 1.4582(17) . ?
N4_2 B1_3 1.3950(17) . ?
N4_2 C4_2 1.4363(16) . ?
N4_2 C3_2 1.4748(16) . ?
C3_2 C2_2 1.5107(19) . ?
C3_2 H00U_2 0.9700 . ?
C3_2 H00W_2 0.9700 . ?
C4_2 C9_2 1.3986(18) . ?
C4_2 C5_2 1.4007(19) . ?
C5_2 C6_2 1.392(2) . ?
C5_2 C11_2 1.503(2) . ?
C6_2 C7_2 1.390(2) . ?
C6_2 H6_2 0.9300 . ?
C7_2 C8_2 1.394(2) . ?
C7_2 C12_2 1.506(2) . ?
C8_2 C9_2 1.3976(19) . ?
C8_2 H8_2 0.9300 . ?
C9_2 C10_2 1.5073(19) . ?
C10_2 H01A_2 0.9600 . ?
C10_2 H01B_2 0.9600 . ?
C10_2 H01C_2 0.9600 . ?
C11_2 H01G_2 0.9600 . ?
C11_2 H01H_2 0.9600 . ?
C11_2 H01I_2 0.9600 . ?
C12_2 H01J_2 0.9600 . ?
C12_2 H01K_2 0.9600 . ?
C12_2 H01L_2 0.9600 . ?
C13_2 C14_2 1.406(2) . ?
C13_2 C18_2 1.4086(19) . ?
C14_2 C15_2 1.390(2) . ?
C14_2 C20_2 1.504(2) . ?
C15_2 C16_2 1.388(2) . ?
C15_2 H15_2 0.9300 . ?
C16_2 C17_2 1.387(2) . ?
C16_2 C21_2 1.508(2) . ?
C17_2 C18_2 1.397(2) . ?
C17_2 H17_2 0.9300 . ?
C18_2 C19_2 1.504(2) . ?
C19_2 H00I_2 0.9600 . ?
C19_2 H00K_2 0.9600 . ?
C19_2 H00L_2 0.9600 . ?
C20_2 H01D_2 0.9600 . ?
C20_2 H01E_2 0.9600 . ?
C20_2 H01F_2 0.9600 . ?
C21_2 H01T_2 0.9600 . ?
C21_2 H01U_2 0.9600 . ?
C21_2 H01V_2 0.9600 . ?
C2_2 H00Q_2 0.9700 . ?
C2_2 H00T_2 0.9700 . ?
B1_3 N1_3 1.4949(17) . ?
N1_3 B2_3 1.4181(18) . ?
N1_3 C1_3 1.4433(17) . ?
C1_3 C6_3 1.3883(19) . ?
C1_3 C2_3 1.392(2) . ?
C3_3 C4_3 1.385(2) . ?
C3_3 C2_3 1.392(2) . ?
C3_3 H3_3 0.9300 . ?
C4_3 C5_3 1.382(3) . ?
C4_3 H4_3 0.9300 . ?
C5_3 C6_3 1.387(2) . ?
C5_3 H01S_3 0.9300 . ?
C6_3 H6_3 0.9300 . ?
C2_3 H2_3 0.9300 . ?

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
C2_1 C1_1 C6_1 118.01(12) . . ?
C2_1 C1_1 B2_3 124.59(12) . . ?
C6_1 C1_1 B2_3 117.37(11) . . ?
C3_1 C2_1 C1_1 120.11(13) . . ?
C3_1 C2_1 C8_1 117.55(12) . . ?
C1_1 C2_1 C8_1 122.32(12) . . ?
C4_1 C3_1 C2_1 121.85(13) . . ?
C4_1 C3_1 H3_1 119.1 . . ?
C2_1 C3_1 H3_1 119.1 . . ?
C3_1 C4_1 C5_1 118.03(12) . . ?
C3_1 C4_1 C9_1 121.49(14) . . ?
C5_1 C4_1 C9_1 120.47(14) . . ?
C4_1 C5_1 C6_1 121.69(13) . . ?
C4_1 C5_1 H5_1 119.2 . . ?
C6_1 C5_1 H5_1 119.2 . . ?
C5_1 C6_1 C1_1 120.30(13) . . ?
C5_1 C6_1 C7_1 119.30(12) . . ?
C1_1 C6_1 C7_1 120.39(11) . . ?
C6_1 C7_1 H00X_1 109.5 . . ?
C6_1 C7_1 H7_1 109.5 . . ?
H00X_1 C7_1 H7_1 109.5 . . ?
C6_1 C7_1 H010_1 109.5 . . ?
H00X_1 C7_1 H010_1 109.5 . . ?
H7_1 C7_1 H010_1 109.5 . . ?
C2_1 C8_1 H00M_1 109.5 . . ?
C2_1 C8_1 H00O_1 109.5 . . ?
H00M_1 C8_1 H00O_1 109.5 . . ?
C2_1 C8_1 H00P_1 109.5 . . ?
H00M_1 C8_1 H00P_1 109.5 . . ?
H00O_1 C8_1 H00P_1 109.5 . . ?
C4_1 C9_1 H01P_1 109.5 . . ?
C4_1 C9_1 H01Q_1 109.5 . . ?
H01P_1 C9_1 H01Q_1 109.5 . . ?
C4_1 C9_1 H01R_1 109.5 . . ?
H01P_1 C9_1 H01R_1 109.5 . . ?
H01Q_1 C9_1 H01R_1 109.5 . . ?
C15_1 C10_1 C11_1 116.26(12) . . ?
C15_1 C10_1 B2_3 123.72(11) . . ?
C11_1 C10_1 B2_3 119.95(11) . . ?
C14_1 C15_1 C10_1 120.85(12) . . ?
C14_1 C15_1 C17_1 116.56(12) . . ?
C10_1 C15_1 C17_1 122.58(12) . . ?
C13_1 C14_1 C15_1 122.35(13) . . ?
C13_1 C14_1 H14_1 118.8 . . ?
C15_1 C14_1 H14_1 118.8 . . ?
C12_1 C13_1 C14_1 117.25(13) . . ?
C12_1 C13_1 C18_1 121.20(13) . . ?
C14_1 C13_1 C18_1 121.52(14) . . ?
C13_1 C12_1 C11_1 122.28(12) . . ?
C13_1 C12_1 H12_1 118.9 . . ?
C11_1 C12_1 H12_1 118.9 . . ?
C12_1 C11_1 C10_1 120.96(12) . . ?
C12_1 C11_1 C16_1 117.39(11) . . ?
C10_1 C11_1 C16_1 121.65(12) . . ?
C11_1 C16_1 C1_2 113.57(10) . . ?
C11_1 C16_1 H00A_1 108.9 . . ?
C1_2 C16_1 H00A_1 108.9 . . ?
C11_1 C16_1 H00B_1 108.9 . . ?
C1_2 C16_1 H00B_1 108.9 . . ?
H00A_1 C16_1 H00B_1 107.7 . . ?
C15_1 C17_1 H00C_1 109.5 . . ?
C15_1 C17_1 H00E_1 109.5 . . ?
H00C_1 C17_1 H00E_1 109.5 . . ?
C15_1 C17_1 H00F_1 109.5 . . ?
H00C_1 C17_1 H00F_1 109.5 . . ?
H00E_1 C17_1 H00F_1 109.5 . . ?
C13_1 C18_1 H01M_1 109.5 . . ?
C13_1 C18_1 H01N_1 109.5 . . ?
H01M_1 C18_1 H01N_1 109.5 . . ?
C13_1 C18_1 H01O_1 109.5 . . ?
H01M_1 C18_1 H01O_1 109.5 . . ?
H01N_1 C18_1 H01O_1 109.5 . . ?
N5_2 C1_2 C16_1 112.86(11) . . ?
N5_2 C1_2 B1_3 109.37(10) . . ?
C16_1 C1_2 B1_3 110.40(10) . . ?
N5_2 C1_2 H1_2 108.0 . . ?
C16_1 C1_2 H1_2 108.0 . . ?
B1_3 C1_2 H1_2 108.0 . . ?
C13_2 N5_2 C2_2 115.64(10) . . ?
C13_2 N5_2 C1_2 121.46(10) . . ?
C2_2 N5_2 C1_2 110.20(11) . . ?
B1_3 N4_2 C4_2 124.90(11) . . ?
B1_3 N4_2 C3_2 121.29(11) . . ?
C4_2 N4_2 C3_2 113.49(10) . . ?
N4_2 C3_2 C2_2 112.62(10) . . ?
N4_2 C3_2 H00U_2 109.1 . . ?
C2_2 C3_2 H00U_2 109.1 . . ?
N4_2 C3_2 H00W_2 109.1 . . ?
C2_2 C3_2 H00W_2 109.1 . . ?
H00U_2 C3_2 H00W_2 107.8 . . ?
C9_2 C4_2 C5_2 120.85(12) . . ?
C9_2 C4_2 N4_2 120.32(12) . . ?
C5_2 C4_2 N4_2 118.82(12) . . ?
C6_2 C5_2 C4_2 118.57(13) . . ?
C6_2 C5_2 C11_2 120.04(13) . . ?
C4_2 C5_2 C11_2 121.37(13) . . ?
C7_2 C6_2 C5_2 122.20(13) . . ?
C7_2 C6_2 H6_2 118.9 . . ?
C5_2 C6_2 H6_2 118.9 . . ?
C6_2 C7_2 C8_2 117.91(13) . . ?
C6_2 C7_2 C12_2 120.41(14) . . ?
C8_2 C7_2 C12_2 121.67(14) . . ?
C7_2 C8_2 C9_2 121.94(13) . . ?
C7_2 C8_2 H8_2 119.0 . . ?
C9_2 C8_2 H8_2 119.0 . . ?
C8_2 C9_2 C4_2 118.48(12) . . ?
C8_2 C9_2 C10_2 120.48(12) . . ?
C4_2 C9_2 C10_2 121.04(12) . . ?
C9_2 C10_2 H01A_2 109.5 . . ?
C9_2 C10_2 H01B_2 109.5 . . ?
H01A_2 C10_2 H01B_2 109.5 . . ?
C9_2 C10_2 H01C_2 109.5 . . ?
H01A_2 C10_2 H01C_2 109.5 . . ?
H01B_2 C10_2 H01C_2 109.5 . . ?
C5_2 C11_2 H01G_2 109.5 . . ?
C5_2 C11_2 H01H_2 109.5 . . ?
H01G_2 C11_2 H01H_2 109.5 . . ?
C5_2 C11_2 H01I_2 109.5 . . ?
H01G_2 C11_2 H01I_2 109.5 . . ?
H01H_2 C11_2 H01I_2 109.5 . . ?
C7_2 C12_2 H01J_2 109.5 . . ?
C7_2 C12_2 H01K_2 109.5 . . ?
H01J_2 C12_2 H01K_2 109.5 . . ?
C7_2 C12_2 H01L_2 109.5 . . ?
H01J_2 C12_2 H01L_2 109.5 . . ?
H01K_2 C12_2 H01L_2 109.5 . . ?
C14_2 C13_2 C18_2 119.93(13) . . ?
C14_2 C13_2 N5_2 116.17(12) . . ?
C18_2 C13_2 N5_2 123.90(13) . . ?
C15_2 C14_2 C13_2 119.01(14) . . ?
C15_2 C14_2 C20_2 120.15(14) . . ?
C13_2 C14_2 C20_2 120.85(13) . . ?
C16_2 C15_2 C14_2 122.34(15) . . ?
C16_2 C15_2 H15_2 118.8 . . ?
C14_2 C15_2 H15_2 118.8 . . ?
C17_2 C16_2 C15_2 117.67(14) . . ?
C17_2 C16_2 C21_2 121.22(16) . . ?
C15_2 C16_2 C21_2 121.10(16) . . ?
C16_2 C17_2 C18_2 122.57(14) . . ?
C16_2 C17_2 H17_2 118.7 . . ?
C18_2 C17_2 H17_2 118.7 . . ?
C17_2 C18_2 C13_2 118.44(14) . . ?
C17_2 C18_2 C19_2 118.74(13) . . ?
C13_2 C18_2 C19_2 122.75(12) . . ?
C18_2 C19_2 H00I_2 109.5 . . ?
C18_2 C19_2 H00K_2 109.5 . . ?
H00I_2 C19_2 H00K_2 109.5 . . ?
C18_2 C19_2 H00L_2 109.5 . . ?
H00I_2 C19_2 H00L_2 109.5 . . ?
H00K_2 C19_2 H00L_2 109.5 . . ?
C14_2 C20_2 H01D_2 109.5 . . ?
C14_2 C20_2 H01E_2 109.5 . . ?
H01D_2 C20_2 H01E_2 109.5 . . ?
C14_2 C20_2 H01F_2 109.5 . . ?
H01D_2 C20_2 H01F_2 109.5 . . ?
H01E_2 C20_2 H01F_2 109.5 . . ?
C16_2 C21_2 H01T_2 109.5 . . ?
C16_2 C21_2 H01U_2 109.5 . . ?
H01T_2 C21_2 H01U_2 109.5 . . ?
C16_2 C21_2 H01V_2 109.5 . . ?
H01T_2 C21_2 H01V_2 109.5 . . ?
H01U_2 C21_2 H01V_2 109.5 . . ?
N5_2 C2_2 C3_2 110.71(11) . . ?
N5_2 C2_2 H00Q_2 109.5 . . ?
C3_2 C2_2 H00Q_2 109.5 . . ?
N5_2 C2_2 H00T_2 109.5 . . ?
C3_2 C2_2 H00T_2 109.5 . . ?
H00Q_2 C2_2 H00T_2 108.1 . . ?
N4_2 B1_3 N1_3 120.92(12) . . ?
N4_2 B1_3 C1_2 119.79(11) . . ?
N1_3 B1_3 C1_2 119.26(11) . . ?
B2_3 N1_3 C1_3 122.85(11) . . ?
B2_3 N1_3 B1_3 122.43(11) . . ?
C1_3 N1_3 B1_3 114.54(10) . . ?
C6_3 C1_3 C2_3 118.93(13) . . ?
C6_3 C1_3 N1_3 122.12(12) . . ?
C2_3 C1_3 N1_3 118.90(12) . . ?
N1_3 B2_3 C1_1 118.61(12) . . ?
N1_3 B2_3 C10_1 118.58(11) . . ?
C1_1 B2_3 C10_1 122.57(11) . . ?
C4_3 C3_3 C2_3 119.89(15) . . ?
C4_3 C3_3 H3_3 120.1 . . ?
C2_3 C3_3 H3_3 120.1 . . ?
C5_3 C4_3 C3_3 119.43(14) . . ?
C5_3 C4_3 H4_3 120.3 . . ?
C3_3 C4_3 H4_3 120.3 . . ?
C4_3 C5_3 C6_3 120.90(15) . . ?
C4_3 C5_3 H01S_3 119.5 . . ?
C6_3 C5_3 H01S_3 119.5 . . ?
C5_3 C6_3 C1_3 120.11(14) . . ?
C5_3 C6_3 H6_3 119.9 . . ?
C1_3 C6_3 H6_3 119.9 . . ?
C1_3 C2_3 C3_3 120.73(13) . . ?
C1_3 C2_3 H2_3 119.6 . . ?
C3_3 C2_3 H2_3 119.6 . . ?

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
C6_1 C1_1 C2_1 C3_1 1.07(19) . . . . ?
B2_3 C1_1 C2_1 C3_1 179.23(12) . . . . ?
C6_1 C1_1 C2_1 C8_1 179.57(12) . . . . ?
B2_3 C1_1 C2_1 C8_1 -2.3(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.3(2) . . . . ?
C8_1 C2_1 C3_1 C4_1 -178.89(13) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.9(2) . . . . ?
C2_1 C3_1 C4_1 C9_1 178.45(14) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.3(2) . . . . ?
C9_1 C4_1 C5_1 C6_1 -178.02(14) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.6(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 -179.19(13) . . . . ?
C2_1 C1_1 C6_1 C5_1 -0.64(19) . . . . ?
B2_3 C1_1 C6_1 C5_1 -178.95(12) . . . . ?
C2_1 C1_1 C6_1 C7_1 177.98(12) . . . . ?
B2_3 C1_1 C6_1 C7_1 -0.32(18) . . . . ?
C11_1 C10_1 C15_1 C14_1 1.84(18) . . . . ?
B2_3 C10_1 C15_1 C14_1 178.69(12) . . . . ?
C11_1 C10_1 C15_1 C17_1 -179.60(11) . . . . ?
B2_3 C10_1 C15_1 C17_1 -2.76(19) . . . . ?
C10_1 C15_1 C14_1 C13_1 0.3(2) . . . . ?
C17_1 C15_1 C14_1 C13_1 -178.35(12) . . . . ?
C15_1 C14_1 C13_1 C12_1 -1.8(2) . . . . ?
C15_1 C14_1 C13_1 C18_1 -179.96(13) . . . . ?
C14_1 C13_1 C12_1 C11_1 1.1(2) . . . . ?
C18_1 C13_1 C12_1 C11_1 179.26(13) . . . . ?
C13_1 C12_1 C11_1 C10_1 1.10(19) . . . . ?
C13_1 C12_1 C11_1 C16_1 -177.81(12) . . . . ?
C15_1 C10_1 C11_1 C12_1 -2.52(18) . . . . ?
B2_3 C10_1 C11_1 C12_1 -179.49(11) . . . . ?
C15_1 C10_1 C11_1 C16_1 176.34(11) . . . . ?
B2_3 C10_1 C11_1 C16_1 -0.63(17) . . . . ?
C12_1 C11_1 C16_1 C1_2 -106.27(13) . . . . ?
C10_1 C11_1 C16_1 C1_2 74.83(15) . . . . ?
C11_1 C16_1 C1_2 N5_2 69.43(14) . . . . ?
C11_1 C16_1 C1_2 B1_3 -53.31(14) . . . . ?
C16_1 C1_2 N5_2 C13_2 42.25(16) . . . . ?
B1_3 C1_2 N5_2 C13_2 165.56(11) . . . . ?
C16_1 C1_2 N5_2 C2_2 -177.78(10) . . . . ?
B1_3 C1_2 N5_2 C2_2 -54.47(13) . . . . ?
B1_3 N4_2 C3_2 C2_2 19.85(18) . . . . ?
C4_2 N4_2 C3_2 C2_2 -166.38(11) . . . . ?
B1_3 N4_2 C4_2 C9_2 82.26(17) . . . . ?
C3_2 N4_2 C4_2 C9_2 -91.25(14) . . . . ?
B1_3 N4_2 C4_2 C5_2 -99.14(15) . . . . ?
C3_2 N4_2 C4_2 C5_2 87.36(15) . . . . ?
C9_2 C4_2 C5_2 C6_2 -2.11(19) . . . . ?
N4_2 C4_2 C5_2 C6_2 179.29(12) . . . . ?
C9_2 C4_2 C5_2 C11_2 179.27(13) . . . . ?
N4_2 C4_2 C5_2 C11_2 0.67(19) . . . . ?
C4_2 C5_2 C6_2 C7_2 0.0(2) . . . . ?
C11_2 C5_2 C6_2 C7_2 178.67(14) . . . . ?
C5_2 C6_2 C7_2 C8_2 1.2(2) . . . . ?
C5_2 C6_2 C7_2 C12_2 179.79(13) . . . . ?
C6_2 C7_2 C8_2 C9_2 -0.3(2) . . . . ?
C12_2 C7_2 C8_2 C9_2 -178.93(13) . . . . ?
C7_2 C8_2 C9_2 C4_2 -1.68(19) . . . . ?
C7_2 C8_2 C9_2 C10_2 177.75(13) . . . . ?
C5_2 C4_2 C9_2 C8_2 2.90(19) . . . . ?
N4_2 C4_2 C9_2 C8_2 -178.52(11) . . . . ?
C5_2 C4_2 C9_2 C10_2 -176.53(12) . . . . ?
N4_2 C4_2 C9_2 C10_2 2.05(18) . . . . ?
C2_2 N5_2 C13_2 C14_2 88.90(15) . . . . ?
C1_2 N5_2 C13_2 C14_2 -133.13(13) . . . . ?
C2_2 N5_2 C13_2 C18_2 -90.20(15) . . . . ?
C1_2 N5_2 C13_2 C18_2 47.77(18) . . . . ?
C18_2 C13_2 C14_2 C15_2 -1.8(2) . . . . ?
N5_2 C13_2 C14_2 C15_2 179.04(12) . . . . ?
C18_2 C13_2 C14_2 C20_2 178.21(13) . . . . ?
N5_2 C13_2 C14_2 C20_2 -0.93(19) . . . . ?
C13_2 C14_2 C15_2 C16_2 -0.1(2) . . . . ?
C20_2 C14_2 C15_2 C16_2 179.83(15) . . . . ?
C14_2 C15_2 C16_2 C17_2 1.2(2) . . . . ?
C14_2 C15_2 C16_2 C21_2 179.83(16) . . . . ?
C15_2 C16_2 C17_2 C18_2 -0.2(2) . . . . ?
C21_2 C16_2 C17_2 C18_2 -178.91(15) . . . . ?
C16_2 C17_2 C18_2 C13_2 -1.7(2) . . . . ?
C16_2 C17_2 C18_2 C19_2 175.35(14) . . . . ?
C14_2 C13_2 C18_2 C17_2 2.68(19) . . . . ?
N5_2 C13_2 C18_2 C17_2 -178.25(12) . . . . ?
C14_2 C13_2 C18_2 C19_2 -174.21(12) . . . . ?
N5_2 C13_2 C18_2 C19_2 4.86(19) . . . . ?
C13_2 N5_2 C2_2 C3_2 -148.61(12) . . . . ?
C1_2 N5_2 C2_2 C3_2 68.87(14) . . . . ?
N4_2 C3_2 C2_2 N5_2 -48.86(16) . . . . ?
C4_2 N4_2 B1_3 N1_3 -0.1(2) . . . . ?
C3_2 N4_2 B1_3 N1_3 172.89(12) . . . . ?
C4_2 N4_2 B1_3 C1_2 178.00(12) . . . . ?
C3_2 N4_2 B1_3 C1_2 -8.97(19) . . . . ?
N5_2 C1_2 B1_3 N4_2 25.57(16) . . . . ?
C16_1 C1_2 B1_3 N4_2 150.32(12) . . . . ?
N5_2 C1_2 B1_3 N1_3 -156.26(11) . . . . ?
C16_1 C1_2 B1_3 N1_3 -31.50(16) . . . . ?
N4_2 B1_3 N1_3 B2_3 -113.09(14) . . . . ?
C1_2 B1_3 N1_3 B2_3 68.76(16) . . . . ?
N4_2 B1_3 N1_3 C1_3 71.54(16) . . . . ?
C1_2 B1_3 N1_3 C1_3 -106.62(13) . . . . ?
B2_3 N1_3 C1_3 C6_3 74.83(17) . . . . ?
B1_3 N1_3 C1_3 C6_3 -109.82(14) . . . . ?
B2_3 N1_3 C1_3 C2_3 -107.65(14) . . . . ?
B1_3 N1_3 C1_3 C2_3 67.70(15) . . . . ?
C1_3 N1_3 B2_3 C1_1 -5.79(18) . . . . ?
B1_3 N1_3 B2_3 C1_1 179.22(11) . . . . ?
C1_3 N1_3 B2_3 C10_1 168.72(11) . . . . ?
B1_3 N1_3 B2_3 C10_1 -6.27(18) . . . . ?
C2_1 C1_1 B2_3 N1_3 -83.14(17) . . . . ?
C6_1 C1_1 B2_3 N1_3 95.04(15) . . . . ?
C2_1 C1_1 B2_3 C10_1 102.58(15) . . . . ?
C6_1 C1_1 B2_3 C10_1 -79.24(16) . . . . ?
C15_1 C10_1 B2_3 N1_3 140.00(13) . . . . ?
C11_1 C10_1 B2_3 N1_3 -43.26(17) . . . . ?
C15_1 C10_1 B2_3 C1_1 -45.72(18) . . . . ?
C11_1 C10_1 B2_3 C1_1 131.01(13) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.1(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.7(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.2(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.9(2) . . . . ?
N1_3 C1_3 C6_3 C5_3 178.46(14) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.3(2) . . . . ?
N1_3 C1_3 C2_3 C3_3 -177.88(12) . . . . ?
C4_3 C3_3 C2_3 C1_3 -0.1(2) . . . . ?

_refine_diff_density_max         0.262
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.045


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DoPr003
_database_code_depnum_ccdc_archive 'CCDC 1993150'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H49 B2 N5, 0.878(C6H6), 0.061(C6 H14)'
_chemical_formula_sum            'C60.63 H55.12 B2 N5'
_chemical_formula_weight         875.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.155(4)
_cell_length_b                   17.629(3)
_cell_length_c                   18.200(4)
_cell_angle_alpha                76.749(8)
_cell_angle_beta                 76.424(9)
_cell_angle_gamma                74.29(2)
_cell_volume                     4773.7(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.55


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.111
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            87045
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.169
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18816
_reflns_number_gt                12932
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (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.

The asymmetric unit contains two benzene molecules located close to each other,
each with an occupation factor of 88% and modelled as twofold disordered in a 56:32 ratio,
as well as a hexane molecules with an occupation factor of 12% spanning the two sites. 
The benzene rings were modelled with AFIX 66 and the 1,2- and 1,3-distances in the hexane 
molecule restrained to 1.53 and 2.55 Angstrom, respectively, with DFIX. 
All ADPs within these disordered solvents were restrained with SIMU 0.003.

The asymmetric unit also contains two crystallographically distinct molecules of 2bH, 
one of which displays a twofold disorder in one of the Mes groups (RESI 12 and 13 Mes, atoms C13 > C21) in a 55:45 ratio. 
1,2- and 1,3-distances within the 2 parts of the disorder were restrained 
to similarity using SAME C13 > C21 and ADPs were restrained with SIMU 0.002.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+2.3493P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18816
_refine_ls_number_parameters     1443
_refine_ls_number_restraints     776
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_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
C1_1 C 0.83293(13) 0.77025(11) -0.09886(11) 0.0247(4) Uani 1 1 d . . . . .
C2_1 C 0.74371(13) 0.79620(11) -0.11046(10) 0.0244(4) Uani 1 1 d . . . . .
C3_1 C 0.68168(13) 0.74967(11) -0.07289(10) 0.0235(4) Uani 1 1 d . . . . .
C4_1 C 0.59348(13) 0.77969(11) -0.08361(11) 0.0245(4) Uani 1 1 d . . . . .
C5_1 C 0.52500(13) 0.73996(12) -0.04507(12) 0.0284(5) Uani 1 1 d . . . . .
H5_1 H 0.538612 0.690780 -0.010778 0.034 Uiso 1 1 calc R U . . .
C6_1 C 0.44107(14) 0.76999(12) -0.05570(12) 0.0320(5) Uani 1 1 d . . . . .
H6_1 H 0.397497 0.741479 -0.029103 0.038 Uiso 1 1 calc R U . . .
C7_1 C 0.41776(14) 0.84312(12) -0.10583(13) 0.0344(5) Uani 1 1 d . . . . .
H7_1 H 0.359008 0.863396 -0.113376 0.041 Uiso 1 1 calc R U . . .
C8_1 C 0.47969(14) 0.88406(12) -0.14301(12) 0.0331(5) Uani 1 1 d . . . . .
H8_1 H 0.463638 0.933482 -0.176285 0.040 Uiso 1 1 calc R U . . .
C9_1 C 0.56847(14) 0.85472(11) -0.13338(11) 0.0283(5) Uani 1 1 d . . . . .
C10_1 C 0.63169(14) 0.89685(12) -0.17238(12) 0.0325(5) Uani 1 1 d . . . . .
H10_1 H 0.615199 0.945708 -0.206258 0.039 Uiso 1 1 calc R U . . .
C11_1 C 0.71854(14) 0.86946(12) -0.16321(11) 0.0295(5) Uani 1 1 d . . . . .
C12_1 C 0.78360(15) 0.91089(13) -0.20712(12) 0.0367(5) Uani 1 1 d . . . . .
H12_1 H 0.767339 0.960194 -0.240486 0.044 Uiso 1 1 calc R U . . .
C13_1 C 0.86845(15) 0.87991(13) -0.20123(12) 0.0360(5) Uani 1 1 d . . . . .
H13_1 H 0.912179 0.905392 -0.233559 0.043 Uiso 1 1 calc R U . . .
C14_1 C 0.89286(14) 0.80982(12) -0.14732(11) 0.0299(5) Uani 1 1 d . . . . .
H14_1 H 0.953056 0.789399 -0.144605 0.036 Uiso 1 1 calc R U . . .
C1_2 C 0.67909(12) 0.58795(11) -0.02128(10) 0.0212(4) Uani 1 1 d . . . . .
C2_2 C 0.62423(12) 0.55475(11) 0.04363(11) 0.0224(4) Uani 1 1 d . . . . .
C3_2 C 0.59495(13) 0.59020(12) 0.11063(11) 0.0276(4) Uani 1 1 d . . . . .
H3_2 H 0.613673 0.636423 0.111989 0.033 Uiso 1 1 calc R U . . .
C4_2 C 0.54067(13) 0.55953(12) 0.17297(12) 0.0308(5) Uani 1 1 d . . . . .
H4_2 H 0.522442 0.584127 0.217202 0.037 Uiso 1 1 calc R U . . .
C5_2 C 0.51151(13) 0.49129(12) 0.17191(12) 0.0307(5) Uani 1 1 d . . . . .
H5_2 H 0.472960 0.470648 0.215226 0.037 Uiso 1 1 calc R U . . .
C6_2 C 0.53803(13) 0.45504(12) 0.10969(11) 0.0282(5) Uani 1 1 d . . . . .
H6_2 H 0.518024 0.408979 0.110064 0.034 Uiso 1 1 calc R U . . .
C7_2 C 0.59554(12) 0.48474(11) 0.04348(11) 0.0232(4) Uani 1 1 d . . . . .
C8_2 C 0.62308(12) 0.44881(11) -0.02116(11) 0.0254(4) Uani 1 1 d . . . . .
H8_2 H 0.603222 0.402942 -0.021693 0.030 Uiso 1 1 calc R U . . .
C9_2 C 0.67931(12) 0.47864(11) -0.08535(11) 0.0234(4) Uani 1 1 d . . . . .
C10_2 C 0.70845(13) 0.44189(12) -0.15193(12) 0.0286(5) Uani 1 1 d . . . . .
H10_2 H 0.688466 0.396343 -0.153263 0.034 Uiso 1 1 calc R U . . .
C11_2 C 0.76404(13) 0.47092(12) -0.21313(12) 0.0305(5) Uani 1 1 d . . . . .
H11_2 H 0.782771 0.445507 -0.256852 0.037 Uiso 1 1 calc R U . . .
C12_2 C 0.79465(12) 0.53887(11) -0.21269(11) 0.0267(4) Uani 1 1 d . . . . .
H12_2 H 0.834645 0.558091 -0.255596 0.032 Uiso 1 1 calc R U . . .
C13_2 C 0.76706(12) 0.57651(11) -0.15128(10) 0.0223(4) Uani 1 1 d . . . . .
H13_2 H 0.787632 0.622386 -0.152101 0.027 Uiso 1 1 calc R U . . .
C14_2 C 0.70764(11) 0.54882(11) -0.08516(10) 0.0208(4) Uani 1 1 d . . . . .
B1_3 B 0.86259(14) 0.70308(13) -0.02782(12) 0.0219(5) Uani 1 1 d . . . . .
H1_3 H 0.9285(12) 0.6641(11) -0.0456(10) 0.022(5) Uiso 1 1 d . . . . .
B2_3 B 0.71622(14) 0.66435(13) -0.02629(12) 0.0220(5) Uani 1 1 d . . . . .
N1_4 N 0.79336(10) 0.65132(9) 0.00360(8) 0.0211(3) Uani 1 1 d . . . . .
C1_4 C 0.88075(12) 0.49318(11) 0.13964(10) 0.0224(4) Uani 1 1 d . . . . .
N2_4 N 0.80858(10) 0.57914(9) 0.05351(8) 0.0219(3) Uani 1 1 d . . . . .
C2_4 C 0.96295(13) 0.44752(11) 0.14964(11) 0.0281(5) Uani 1 1 d . . . . .
H2_4 H 1.013631 0.463190 0.118335 0.034 Uiso 1 1 calc R U . . .
N3_4 N 0.87500(10) 0.56584(9) 0.08347(9) 0.0222(3) Uani 1 1 d . . . . .
C4_4 C 0.89815(15) 0.35651(12) 0.25179(12) 0.0354(5) Uani 1 1 d . . . . .
H4_4 H 0.904095 0.309707 0.290184 0.043 Uiso 1 1 calc R U . . .
C5_4 C 0.81616(15) 0.40246(12) 0.24222(12) 0.0321(5) Uani 1 1 d . . . . .
H5_4 H 0.765713 0.387148 0.274381 0.039 Uiso 1 1 calc R U . . .
C6_4 C 0.80656(13) 0.47067(11) 0.18623(11) 0.0270(4) Uani 1 1 d . . . . .
H6_4 H 0.749893 0.501798 0.179697 0.032 Uiso 1 1 calc R U . . .
C3_4 C 0.97149(14) 0.37890(12) 0.20531(12) 0.0326(5) Uani 1 1 d . . . . .
H3_4 H 1.028034 0.347167 0.211481 0.039 Uiso 1 1 calc R U . . .
C4_5 C 1.03616(12) 0.73994(11) -0.00597(11) 0.0247(4) Uani 1 1 d . . . . .
N4_5 N 0.95493(10) 0.74836(9) 0.04882(9) 0.0246(4) Uani 1 1 d . . . . .
C5_5 C 1.05619(13) 0.80865(12) -0.05529(12) 0.0305(5) Uani 1 1 d . . . . .
N5_5 N 0.81595(10) 0.76856(9) 0.09882(9) 0.0244(4) Uani 1 1 d . . . . .
C6_5 C 1.13483(14) 0.79971(13) -0.10703(12) 0.0334(5) Uani 1 1 d . . . . .
H6_5 H 1.148515 0.845513 -0.142095 0.040 Uiso 1 1 calc R U . . .
C7_5 C 1.19417(13) 0.72671(13) -0.10962(12) 0.0303(5) Uani 1 1 d . . . . .
C8_5 C 1.17381(12) 0.66054(12) -0.05749(11) 0.0269(4) Uani 1 1 d . . . . .
H8_5 H 1.214483 0.610249 -0.057681 0.032 Uiso 1 1 calc R U . . .
C9_5 C 1.09555(12) 0.66581(11) -0.00501(11) 0.0248(4) Uani 1 1 d . . . . .
C10_5 C 1.07643(13) 0.59307(12) 0.05028(12) 0.0306(5) Uani 1 1 d . . . . .
H10A_5 H 1.123138 0.546270 0.038950 0.046 Uiso 1 1 calc R U . . .
H10B_5 H 1.020478 0.584835 0.045413 0.046 Uiso 1 1 calc R U . . .
H10C_5 H 1.073109 0.600357 0.102768 0.046 Uiso 1 1 calc R U . . .
C11_5 C 0.99675(15) 0.89037(12) -0.05306(14) 0.0405(6) Uani 1 1 d . . . . .
H11A_5 H 1.010970 0.926054 -0.101724 0.061 Uiso 1 1 calc R U . . .
H11B_5 H 1.004693 0.911856 -0.010718 0.061 Uiso 1 1 calc R U . . .
H11C_5 H 0.935815 0.886476 -0.045274 0.061 Uiso 1 1 calc R U . . .
C12_5 C 1.27915(14) 0.72003(15) -0.16634(13) 0.0397(5) Uani 1 1 d . . . . .
H12A_5 H 1.305150 0.663608 -0.169893 0.060 Uiso 1 1 calc R U . . .
H12B_5 H 1.319457 0.742053 -0.149178 0.060 Uiso 1 1 calc R U . . .
H12C_5 H 1.268153 0.750076 -0.216876 0.060 Uiso 1 1 calc R U . . .
C13_5 C 0.72308(12) 0.79507(11) 0.10071(11) 0.0246(4) Uani 1 1 d . . . . .
C14_5 C 0.66696(13) 0.75356(11) 0.15498(11) 0.0263(4) Uani 1 1 d . . . . .
C15_5 C 0.57719(13) 0.78260(12) 0.15836(12) 0.0310(5) Uani 1 1 d . . . . .
H15_5 H 0.538481 0.754315 0.194827 0.037 Uiso 1 1 calc R U . . .
C16_5 C 0.54239(13) 0.85100(12) 0.11063(12) 0.0327(5) Uani 1 1 d . . . . .
C17_5 C 0.60006(14) 0.89314(12) 0.05994(12) 0.0325(5) Uani 1 1 d . . . . .
H17_5 H 0.577179 0.941234 0.027770 0.039 Uiso 1 1 calc R U . . .
C18_5 C 0.69020(13) 0.86723(11) 0.05474(11) 0.0276(4) Uani 1 1 d . . . . .
C19_5 C 0.74887(14) 0.91902(12) 0.00393(12) 0.0327(5) Uani 1 1 d . . . . .
H19A_5 H 0.713266 0.971354 -0.014970 0.049 Uiso 1 1 calc R U . . .
H19B_5 H 0.782584 0.893345 -0.039704 0.049 Uiso 1 1 calc R U . . .
H19C_5 H 0.789016 0.926134 0.033324 0.049 Uiso 1 1 calc R U . . .
C20_5 C 0.70132(14) 0.68243(12) 0.21169(11) 0.0314(5) Uani 1 1 d . . . . .
H20A_5 H 0.657814 0.649747 0.231253 0.047 Uiso 1 1 calc R U . . .
H20B_5 H 0.713012 0.700613 0.254455 0.047 Uiso 1 1 calc R U . . .
H20C_5 H 0.755600 0.650390 0.186467 0.047 Uiso 1 1 calc R U . . .
C21_5 C 0.44511(15) 0.88013(15) 0.11377(15) 0.0478(6) Uani 1 1 d . . . . .
H21A_5 H 0.428826 0.938497 0.109475 0.072 Uiso 1 1 calc R U . . .
H21B_5 H 0.414199 0.855572 0.162665 0.072 Uiso 1 1 calc R U . . .
H21C_5 H 0.429031 0.865246 0.071222 0.072 Uiso 1 1 calc R U . . .
C1_6 C 0.39304(12) 0.27864(11) 0.52738(10) 0.0230(4) Uani 1 1 d . . . . .
C2_6 C 0.31035(12) 0.31851(11) 0.56791(10) 0.0225(4) Uani 1 1 d . . . . .
C3_6 C 0.23500(12) 0.28677(11) 0.58177(10) 0.0212(4) Uani 1 1 d . . . . .
C4_6 C 0.15514(12) 0.32789(11) 0.62242(10) 0.0235(4) Uani 1 1 d . . . . .
C5_6 C 0.07470(12) 0.30403(12) 0.63541(11) 0.0279(4) Uani 1 1 d . . . . .
H5_6 H 0.072745 0.260486 0.613790 0.034 Uiso 1 1 calc R U . . .
C6_6 C 0.00042(14) 0.34209(13) 0.67808(12) 0.0356(5) Uani 1 1 d . . . . .
H6_6 H -0.052199 0.324706 0.685588 0.043 Uiso 1 1 calc R U . . .
C7_6 C 0.00063(15) 0.40670(13) 0.71112(12) 0.0387(6) Uani 1 1 d . . . . .
H7_6 H -0.050726 0.430907 0.742976 0.046 Uiso 1 1 calc R U . . .
C8_6 C 0.07402(14) 0.43421(13) 0.69742(12) 0.0354(5) Uani 1 1 d . . . . .
H8_6 H 0.073369 0.478672 0.718946 0.043 Uiso 1 1 calc R U . . .
C9_6 C 0.15245(13) 0.39784(11) 0.65128(11) 0.0268(4) Uani 1 1 d . . . . .
C10_6 C 0.22731(14) 0.42667(12) 0.63727(11) 0.0305(5) Uani 1 1 d . . . . .
H10_6 H 0.224603 0.473822 0.655478 0.037 Uiso 1 1 calc R U . . .
C11_6 C 0.30638(14) 0.38865(12) 0.59734(11) 0.0283(5) Uani 1 1 d . . . . .
C12_6 C 0.38432(15) 0.41457(13) 0.59035(12) 0.0364(5) Uani 1 1 d . . . . .
H12_6 H 0.381599 0.462279 0.607601 0.044 Uiso 1 1 calc R U . . .
C13_6 C 0.46222(15) 0.37163(14) 0.55927(12) 0.0381(5) Uani 1 1 d . . . . .
H13_6 H 0.514589 0.386941 0.558172 0.046 Uiso 1 1 calc R U . . .
C14_6 C 0.46596(14) 0.30374(13) 0.52828(11) 0.0299(5) Uani 1 1 d . . . . .
H14_6 H 0.521606 0.274261 0.507142 0.036 Uiso 1 1 calc R U . . .
C1_7 C 0.19732(11) 0.13696(11) 0.61480(10) 0.0199(4) Uani 1 1 d . . . . .
C2_7 C 0.22776(11) 0.09976(10) 0.68362(10) 0.0191(4) Uani 1 1 d . . . . .
C3_7 C 0.30252(12) 0.11569(11) 0.70146(10) 0.0208(4) Uani 1 1 d . . . . .
H3_7 H 0.331621 0.153276 0.666317 0.025 Uiso 1 1 calc R U . . .
C4_7 C 0.33288(13) 0.07867(11) 0.76703(11) 0.0244(4) Uani 1 1 d . . . . .
H4_7 H 0.383035 0.089953 0.777040 0.029 Uiso 1 1 calc R U . . .
C5_7 C 0.28979(13) 0.02303(11) 0.82078(11) 0.0269(4) Uani 1 1 d . . . . .
H5_7 H 0.310648 -0.002154 0.867115 0.032 Uiso 1 1 calc R U . . .
C6_7 C 0.21924(13) 0.00566(11) 0.80642(11) 0.0272(4) Uani 1 1 d . . . . .
H6_7 H 0.191259 -0.031724 0.843110 0.033 Uiso 1 1 calc R U . . .
C7_7 C 0.18572(12) 0.04196(11) 0.73770(11) 0.0228(4) Uani 1 1 d . . . . .
C8_7 C 0.11514(12) 0.02283(11) 0.72086(11) 0.0265(4) Uani 1 1 d . . . . .
H8_7 H 0.086247 -0.014098 0.757275 0.032 Uiso 1 1 calc R U . . .
C9_7 C 0.08569(12) 0.05635(11) 0.65202(11) 0.0243(4) Uani 1 1 d . . . . .
C10_7 C 0.01537(13) 0.03517(12) 0.63213(13) 0.0319(5) Uani 1 1 d . . . . .
H10_7 H -0.013593 -0.002355 0.667542 0.038 Uiso 1 1 calc R U . . .
C11_7 C -0.01076(14) 0.06722(13) 0.56426(13) 0.0354(5) Uani 1 1 d . . . . .
H11_7 H -0.057695 0.052178 0.552482 0.042 Uiso 1 1 calc R U . . .
C12_7 C 0.03139(13) 0.12315(13) 0.51055(13) 0.0335(5) Uani 1 1 d . . . . .
H12_7 H 0.013220 0.145003 0.462559 0.040 Uiso 1 1 calc R U . . .
C13_7 C 0.09786(12) 0.14569(12) 0.52746(11) 0.0276(4) Uani 1 1 d . . . . .
H13_7 H 0.124839 0.183924 0.491039 0.033 Uiso 1 1 calc R U . . .
C14_7 C 0.12819(12) 0.11375(11) 0.59802(11) 0.0228(4) Uani 1 1 d . . . . .
B1_8 B 0.40143(14) 0.21172(13) 0.47726(12) 0.0203(4) Uani 1 1 d . . . . .
H1_8 H 0.4599(12) 0.1623(10) 0.4854(10) 0.018(5) Uiso 1 1 d . . . . .
N1_8 N 0.31870(9) 0.17610(9) 0.50323(8) 0.0190(3) Uani 1 1 d . . . . .
C1_8 C 0.36583(12) 0.01117(11) 0.41178(11) 0.0232(4) Uani 1 1 d . . . . .
B2_8 B 0.24833(13) 0.20177(13) 0.56141(12) 0.0197(4) Uani 1 1 d . . . . .
C2_8 C 0.28504(14) -0.00469(12) 0.41695(12) 0.0319(5) Uani 1 1 d . . . . .
H2_8 H 0.233119 0.030785 0.436798 0.038 Uiso 1 1 calc R U . . .
N3_8 N 0.37635(10) 0.08165(9) 0.43174(9) 0.0224(3) Uani 1 1 d . . . . .
C4_8 C 0.35490(15) -0.12470(13) 0.36526(13) 0.0398(6) Uani 1 1 d . . . . .
H4_8 H 0.351037 -0.171298 0.349656 0.048 Uiso 1 1 calc R U . . .
C5_8 C 0.43493(16) -0.10916(14) 0.36018(15) 0.0480(6) Uani 1 1 d . . . . .
H5_8 H 0.486749 -0.145275 0.341146 0.058 Uiso 1 1 calc R U . . .
C6_8 C 0.44061(14) -0.04111(13) 0.38263(14) 0.0390(6) Uani 1 1 d . . . . .
H6_8 H 0.496287 -0.030266 0.377972 0.047 Uiso 1 1 calc R U . . .
C3_8 C 0.27992(15) -0.07201(13) 0.39327(13) 0.0375(5) Uani 1 1 d . . . . .
H3_8 H 0.224299 -0.082202 0.396271 0.045 Uiso 1 1 calc R U . . .
N2_8 N 0.31596(10) 0.10521(9) 0.48485(9) 0.0214(3) Uani 1 1 d . . . . .
C4_11 C 0.58184(11) 0.22306(11) 0.36288(10) 0.0209(4) Uani 1 1 d . . . . .
N4_11 N 0.49699(9) 0.24791(9) 0.34093(8) 0.0205(3) Uani 1 1 d . . . . .
C5_11 C 0.62600(12) 0.14267(11) 0.37000(11) 0.0243(4) Uani 1 1 d . . . . .
N5_11 N 0.35692(9) 0.28619(9) 0.34192(8) 0.0210(3) Uani 1 1 d . . . . .
C6_11 C 0.70936(13) 0.12212(12) 0.38808(12) 0.0294(5) Uani 1 1 d . . . . .
H6_11 H 0.740029 0.067528 0.393719 0.035 Uiso 1 1 calc R U . . .
C7_11 C 0.74877(13) 0.17829(13) 0.39806(12) 0.0303(5) Uani 1 1 d . . . . .
C8_11 C 0.70352(13) 0.25777(12) 0.38924(11) 0.0269(4) Uani 1 1 d . . . . .
H8_11 H 0.730102 0.296904 0.396205 0.032 Uiso 1 1 calc R U . . .
C9_11 C 0.62043(12) 0.28219(11) 0.37052(10) 0.0220(4) Uani 1 1 d . . . . .
C10_11 C 0.57645(13) 0.36980(11) 0.35846(12) 0.0292(5) Uani 1 1 d . . . . .
H10A_11 H 0.595297 0.396608 0.391092 0.044 Uiso 1 1 calc R U . . .
H10B_11 H 0.512846 0.376156 0.371952 0.044 Uiso 1 1 calc R U . . .
H10C_11 H 0.592539 0.393719 0.304469 0.044 Uiso 1 1 calc R U . . .
C11_11 C 0.58644(13) 0.07987(12) 0.35907(12) 0.0305(5) Uani 1 1 d . . . . .
H11A_11 H 0.623641 0.026904 0.373570 0.046 Uiso 1 1 calc R U . . .
H11B_11 H 0.581459 0.087802 0.305052 0.046 Uiso 1 1 calc R U . . .
H11C_11 H 0.528178 0.083578 0.391377 0.046 Uiso 1 1 calc R U . . .
C12_11 C 0.83933(14) 0.15422(15) 0.41720(15) 0.0460(6) Uani 1 1 d . . . . .
H12A_11 H 0.842079 0.185566 0.454265 0.069 Uiso 1 1 calc R U . . .
H12B_11 H 0.882243 0.164351 0.370304 0.069 Uiso 1 1 calc R U . . .
H12C_11 H 0.852493 0.097119 0.439476 0.069 Uiso 1 1 calc R U . . .
C13_12 C 0.2673(7) 0.3209(8) 0.3701(11) 0.0230(11) Uani 0.551(13) 1 d D U P A 1
C14_12 C 0.2486(4) 0.3937(5) 0.3959(5) 0.0246(11) Uani 0.551(13) 1 d D U P A 1
C15_12 C 0.1614(4) 0.4286(4) 0.4210(4) 0.0262(11) Uani 0.551(13) 1 d D U P A 1
H15_12 H 0.147607 0.477018 0.440490 0.031 Uiso 0.551(13) 1 calc R U P A 1
C16_12 C 0.0934(4) 0.3953(4) 0.4187(3) 0.0272(11) Uani 0.551(13) 1 d D U P A 1
C17_12 C 0.1140(4) 0.3264(4) 0.3883(4) 0.0253(11) Uani 0.551(13) 1 d D U P A 1
H17_12 H 0.068122 0.304150 0.384470 0.030 Uiso 0.551(13) 1 calc R U P A 1
C18_12 C 0.2010(5) 0.2882(5) 0.3626(5) 0.0243(11) Uani 0.551(13) 1 d D U P A 1
C19_12 C 0.2205(4) 0.2162(4) 0.3263(4) 0.0263(13) Uani 0.551(13) 1 d D U P A 1
H19A_12 H 0.172324 0.188710 0.345310 0.039 Uiso 0.551(13) 1 calc R U P A 1
H19B_12 H 0.274813 0.179841 0.339374 0.039 Uiso 0.551(13) 1 calc R U P A 1
H19C_12 H 0.227184 0.232575 0.270448 0.039 Uiso 0.551(13) 1 calc R U P A 1
C20_12 C -0.0011(3) 0.4329(5) 0.4484(3) 0.0319(12) Uani 0.551(13) 1 d D U P A 1
H20A_12 H -0.030188 0.391317 0.480429 0.048 Uiso 0.551(13) 1 calc R U P A 1
H20B_12 H -0.030809 0.459127 0.405008 0.048 Uiso 0.551(13) 1 calc R U P A 1
H20C_12 H -0.003332 0.472639 0.479161 0.048 Uiso 0.551(13) 1 calc R U P A 1
C21_12 C 0.3183(4) 0.4371(4) 0.3928(4) 0.0255(12) Uani 0.551(13) 1 d D U P A 1
H21A_12 H 0.290861 0.488541 0.409752 0.038 Uiso 0.551(13) 1 calc R U P A 1
H21B_12 H 0.350437 0.446438 0.339983 0.038 Uiso 0.551(13) 1 calc R U P A 1
H21C_12 H 0.358766 0.404523 0.426602 0.038 Uiso 0.551(13) 1 calc R U P A 1
C13_13 C 0.2641(9) 0.3158(10) 0.3678(14) 0.0262(13) Uani 0.449(13) 1 d D U P A
-1
C14_13 C 0.2341(5) 0.3863(6) 0.3990(6) 0.0270(13) Uani 0.449(13) 1 d D U P A -1
C15_13 C 0.1433(5) 0.4124(5) 0.4239(4) 0.0286(14) Uani 0.449(13) 1 d D U P A -1
H15_13 H 0.122020 0.458848 0.447014 0.034 Uiso 0.449(13) 1 calc R U P A -1
C16_13 C 0.0850(5) 0.3726(5) 0.4155(4) 0.0300(13) Uani 0.449(13) 1 d D U P A -1
C17_13 C 0.1175(5) 0.3060(5) 0.3794(5) 0.0280(13) Uani 0.449(13) 1 d D U P A -1
H17_13 H 0.077160 0.280156 0.370470 0.034 Uiso 0.449(13) 1 calc R U P A -1
C18_13 C 0.2058(6) 0.2762(6) 0.3559(7) 0.0266(12) Uani 0.449(13) 1 d D U P A -1
C19_13 C 0.2367(6) 0.2056(6) 0.3150(5) 0.0271(14) Uani 0.449(13) 1 d D U P A -1
H19A_13 H 0.211245 0.161299 0.345913 0.041 Uiso 0.449(13) 1 calc R U P A -1
H19B_13 H 0.300652 0.188817 0.307415 0.041 Uiso 0.449(13) 1 calc R U P A -1
H19C_13 H 0.218286 0.220843 0.264993 0.041 Uiso 0.449(13) 1 calc R U P A -1
C20_13 C -0.0118(4) 0.4005(6) 0.4442(4) 0.0363(15) Uani 0.449(13) 1 d D U P A
-1
H20A_13 H -0.038018 0.353950 0.463409 0.055 Uiso 0.449(13) 1 calc R U P A -1
H20B_13 H -0.039458 0.435253 0.402094 0.055 Uiso 0.449(13) 1 calc R U P A -1
H20C_13 H -0.020871 0.430275 0.485854 0.055 Uiso 0.449(13) 1 calc R U P A -1
C21_13 C 0.2956(6) 0.4340(6) 0.4031(5) 0.0288(15) Uani 0.449(13) 1 d D U P A -1
H21A_13 H 0.267569 0.469485 0.440591 0.043 Uiso 0.449(13) 1 calc R U P A -1
H21B_13 H 0.311010 0.466081 0.352473 0.043 Uiso 0.449(13) 1 calc R U P A -1
H21C_13 H 0.348654 0.397745 0.418838 0.043 Uiso 0.449(13) 1 calc R U P A -1
C1_9 C 0.1204(2) 0.89479(19) 0.18268(19) 0.0593(9) Uani 0.5570(19) 1 d G U P B
1
H1_9 H 0.089414 0.930521 0.217085 0.071 Uiso 0.5570(19) 1 calc R U P B 1
C2_9 C 0.1025(2) 0.8198(2) 0.19365(18) 0.0582(8) Uani 0.5570(19) 1 d G U P B 1
H2_9 H 0.059250 0.804221 0.235561 0.070 Uiso 0.5570(19) 1 calc R U P B 1
C3_9 C 0.1478(2) 0.76748(17) 0.1433(2) 0.0557(8) Uani 0.5570(19) 1 d G U P B 1
H3_9 H 0.135592 0.716204 0.150812 0.067 Uiso 0.5570(19) 1 calc R U P B 1
C4_9 C 0.2111(2) 0.79022(17) 0.08199(19) 0.0530(8) Uani 0.5570(19) 1 d G U P B
1
H4_9 H 0.242098 0.754486 0.047587 0.064 Uiso 0.5570(19) 1 calc R U P B 1
C5_9 C 0.2290(2) 0.86524(18) 0.07102(18) 0.0579(9) Uani 0.5570(19) 1 d G U P B
1
H5_9 H 0.272262 0.880786 0.029109 0.070 Uiso 0.5570(19) 1 calc R U P B 1
C6_9 C 0.1837(2) 0.91753(15) 0.1214(2) 0.0574(8) Uani 0.5570(19) 1 d G U P B 1
H6_9 H 0.195922 0.968804 0.113857 0.069 Uiso 0.5570(19) 1 calc R U P B 1
C1_91 C 0.1492(5) 0.9138(3) 0.0816(4) 0.0598(10) Uani 0.3207(19) 1 d G U P B -1
H1_91 H 0.146309 0.965824 0.051385 0.072 Uiso 0.3207(19) 1 calc R U P B -1
C2_91 C 0.1935(4) 0.8467(4) 0.0488(3) 0.0568(10) Uani 0.3207(19) 1 d G U P B -1
H2_91 H 0.220843 0.852841 -0.003783 0.068 Uiso 0.3207(19) 1 calc R U P B -1
C3_91 C 0.1977(4) 0.7706(3) 0.0929(4) 0.0530(10) Uani 0.3207(19) 1 d G U P B -1
H3_91 H 0.227931 0.724730 0.070531 0.064 Uiso 0.3207(19) 1 calc R U P B -1
C4_91 C 0.1576(5) 0.7616(3) 0.1698(3) 0.0560(9) Uani 0.3207(19) 1 d G U P B -1
H4_91 H 0.160485 0.709598 0.200014 0.067 Uiso 0.3207(19) 1 calc R U P B -1
C5_91 C 0.1133(5) 0.8287(4) 0.2026(3) 0.0600(9) Uani 0.3207(19) 1 d G U P B -1
H5_91 H 0.085950 0.822579 0.255183 0.072 Uiso 0.3207(19) 1 calc R U P B -1
C6_91 C 0.1091(4) 0.9048(3) 0.1585(4) 0.0600(10) Uani 0.3207(19) 1 d G U P B -1
H6_91 H 0.078861 0.950692 0.180870 0.072 Uiso 0.3207(19) 1 calc R U P B -1
C1_10 C 0.1713(2) 0.7387(2) 0.3894(3) 0.0744(9) Uani 0.5570(19) 1 d G U P B 1
H1_10 H 0.127327 0.781614 0.370369 0.089 Uiso 0.5570(19) 1 calc R U P B 1
C2_10 C 0.1550(2) 0.6974(2) 0.4642(2) 0.0781(11) Uani 0.5570(19) 1 d G U P B 1
H2_10 H 0.099813 0.712148 0.496236 0.094 Uiso 0.5570(19) 1 calc R U P B 1
C3_10 C 0.2194(3) 0.6346(2) 0.49206(19) 0.0752(10) Uani 0.5570(19) 1 d G U P B
1
H3_10 H 0.208246 0.606442 0.543160 0.090 Uiso 0.5570(19) 1 calc R U P B 1
C4_10 C 0.3002(2) 0.6131(2) 0.4452(2) 0.0772(10) Uani 0.5570(19) 1 d G U P B 1
H4_10 H 0.344195 0.570200 0.464217 0.093 Uiso 0.5570(19) 1 calc R U P B 1
C5_10 C 0.3165(2) 0.6544(2) 0.3704(2) 0.0767(9) Uani 0.5570(19) 1 d G U P B 1
H5_10 H 0.371711 0.639664 0.338351 0.092 Uiso 0.5570(19) 1 calc R U P B 1
C6_10 C 0.2521(3) 0.7172(2) 0.3425(2) 0.0755(9) Uani 0.5570(19) 1 d G U P B 1
H6_10 H 0.263278 0.745371 0.291425 0.091 Uiso 0.5570(19) 1 calc R U P B 1
C1_101 C 0.3388(4) 0.6892(4) 0.2868(4) 0.0734(11) Uani 0.3207(19) 1 d G U P B
-1
H1_101 H 0.381382 0.683448 0.241348 0.088 Uiso 0.3207(19) 1 calc R U P B -1
C2_101 C 0.2627(4) 0.7493(4) 0.2850(4) 0.0727(10) Uani 0.3207(19) 1 d G U P B
-1
H2_101 H 0.253371 0.784690 0.238181 0.087 Uiso 0.3207(19) 1 calc R U P B -1
C3_101 C 0.2004(4) 0.7577(4) 0.3515(4) 0.0740(10) Uani 0.3207(19) 1 d G U P B
-1
H3_101 H 0.148447 0.798821 0.350233 0.089 Uiso 0.3207(19) 1 calc R U P B -1
C4_101 C 0.2141(4) 0.7060(4) 0.4200(4) 0.0761(9) Uani 0.3207(19) 1 d G U P B -1
H4_101 H 0.171535 0.711710 0.465454 0.091 Uiso 0.3207(19) 1 calc R U P B -1
C5_101 C 0.2902(5) 0.6458(4) 0.4218(4) 0.0779(10) Uani 0.3207(19) 1 d G U P B
-1
H5_101 H 0.299546 0.610467 0.468623 0.093 Uiso 0.3207(19) 1 calc R U P B -1
C6_101 C 0.3525(4) 0.6374(4) 0.3553(4) 0.0776(11) Uani 0.3207(19) 1 d G U P B
-1
H6_101 H 0.404470 0.596335 0.356571 0.093 Uiso 0.3207(19) 1 calc R U P B -1
C1_14 C 0.1791(16) 0.8742(14) 0.0718(10) 0.0556(16) Uani 0.1222(17) 1 d D U P C
-2
H1A_14 H 0.125073 0.901742 0.052249 0.083 Uiso 0.1222(17) 1 calc R U P C -2
H1B_14 H 0.200091 0.821019 0.057489 0.083 Uiso 0.1222(17) 1 calc R U P C -2
H1C_14 H 0.223646 0.905385 0.049660 0.083 Uiso 0.1222(17) 1 calc R U P C -2
C2_14 C 0.1603(14) 0.8653(11) 0.1620(10) 0.0590(9) Uani 0.1222(17) 1 d D U P C
-2
H2A_14 H 0.179326 0.908464 0.175389 0.071 Uiso 0.1222(17) 1 calc R U P C -2
H2AB_14 H 0.096286 0.873735 0.180304 0.071 Uiso 0.1222(17) 1 calc R U P C -2
C3_14 C 0.2028(15) 0.7879(11) 0.2045(9) 0.0624(10) Uani 0.1222(17) 1 d D U P C
-2
H3A_14 H 0.266825 0.778881 0.186056 0.075 Uiso 0.1222(17) 1 calc R U P C -2
H3AB_14 H 0.183097 0.744545 0.192077 0.075 Uiso 0.1222(17) 1 calc R U P C -2
C4_14 C 0.1839(16) 0.7815(11) 0.2935(10) 0.0727(11) Uani 0.1222(17) 1 d D U P C
-2
H4A_14 H 0.204689 0.823860 0.306486 0.087 Uiso 0.1222(17) 1 calc R U P C -2
H4AB_14 H 0.119923 0.790759 0.312394 0.087 Uiso 0.1222(17) 1 calc R U P C -2
C5_14 C 0.2284(17) 0.7001(12) 0.3338(11) 0.0748(10) Uani 0.1222(17) 1 d D U P C
-2
H5A_14 H 0.208372 0.659205 0.317540 0.090 Uiso 0.1222(17) 1 calc R U P C -2
H5AB_14 H 0.291864 0.692495 0.312961 0.090 Uiso 0.1222(17) 1 calc R U P C -2
C6_14 C 0.2183(18) 0.6799(14) 0.4196(11) 0.0774(15) Uani 0.1222(17) 1 d D U P C
-2
H6A_14 H 0.209003 0.625521 0.437368 0.116 Uiso 0.1222(17) 1 calc R U P C -2
H6B_14 H 0.167874 0.717952 0.442619 0.116 Uiso 0.1222(17) 1 calc R U P C -2
H6C_14 H 0.271293 0.683225 0.434856 0.116 Uiso 0.1222(17) 1 calc R U P C -2
C4_111 C 0.41781(11) 0.25040(10) 0.38528(10) 0.0187(4) Uani 1 1 d . . . . .
C5_111 C 0.49229(12) 0.27887(12) 0.25938(10) 0.0258(4) Uani 1 1 d . . . . .
H5A_111 H 0.516304 0.235653 0.228516 0.031 Uiso 1 1 calc R U . . .
H5AB_111 H 0.524614 0.321809 0.238238 0.031 Uiso 1 1 calc R U . . .
C6_111 C 0.39477(12) 0.31127(12) 0.26067(10) 0.0261(4) Uani 1 1 d . . . . .
H6A_111 H 0.380305 0.370287 0.245504 0.031 Uiso 1 1 calc R U . . .
H6AB_111 H 0.374000 0.287331 0.226244 0.031 Uiso 1 1 calc R U . . .
C4_51 C 0.87682(12) 0.74315(10) 0.04020(10) 0.0218(4) Uani 1 1 d . . . . .
C5_51 C 0.95070(14) 0.77535(13) 0.12050(12) 0.0335(5) Uani 1 1 d . . . . .
H5A_51 H 0.970013 0.826132 0.109996 0.040 Uiso 1 1 calc R U . . .
H5AB_51 H 0.987341 0.734421 0.154039 0.040 Uiso 1 1 calc R U . . .
C6_51 C 0.85486(13) 0.78702(13) 0.15656(11) 0.0313(5) Uani 1 1 d . . . . .
H6A_51 H 0.845984 0.749940 0.206080 0.038 Uiso 1 1 calc R U . . .
H6AB_51 H 0.829489 0.842752 0.165148 0.038 Uiso 1 1 calc R U . . .


_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
C1_1 C14_1 1.373(3) . ?
C1_1 C2_1 1.440(3) . ?
C1_1 B1_3 1.608(3) . ?
C2_1 C3_1 1.418(3) . ?
C2_1 C11_1 1.444(3) . ?
C3_1 C4_1 1.423(3) . ?
C3_1 B2_3 1.573(3) . ?
C4_1 C5_1 1.427(3) . ?
C4_1 C9_1 1.437(3) . ?
C5_1 C6_1 1.358(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.413(3) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.352(3) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.425(3) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.388(3) . ?
C10_1 C11_1 1.391(3) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.425(3) . ?
C12_1 C13_1 1.351(3) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.417(3) . ?
C13_1 H13_1 0.9500 . ?
C14_1 H14_1 0.9500 . ?
C1_2 C14_2 1.408(3) . ?
C1_2 C2_2 1.413(3) . ?
C1_2 B2_3 1.593(3) . ?
C2_2 C3_2 1.421(3) . ?
C2_2 C7_2 1.432(3) . ?
C3_2 C4_2 1.363(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.411(3) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.353(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.428(3) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.388(3) . ?
C8_2 C9_2 1.395(3) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.427(3) . ?
C9_2 C14_2 1.432(3) . ?
C10_2 C11_2 1.352(3) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.417(3) . ?
C11_2 H11_2 0.9500 . ?
C12_2 C13_2 1.354(3) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.432(3) . ?
C13_2 H13_2 0.9500 . ?
B1_3 N1_4 1.557(3) . ?
B1_3 C4_51 1.645(3) . ?
B1_3 H1_3 1.120(19) . ?
B2_3 N1_4 1.417(3) . ?
N1_4 N2_4 1.382(2) . ?
C1_4 C2_4 1.383(3) . ?
C1_4 C6_4 1.393(3) . ?
C1_4 N3_4 1.440(2) . ?
N2_4 N3_4 1.258(2) . ?
C2_4 C3_4 1.387(3) . ?
C2_4 H2_4 0.9500 . ?
C4_4 C5_4 1.380(3) . ?
C4_4 C3_4 1.380(3) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.386(3) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C3_4 H3_4 0.9500 . ?
C4_5 C9_5 1.395(3) . ?
C4_5 C5_5 1.398(3) . ?
C4_5 N4_5 1.444(2) . ?
N4_5 C4_51 1.337(2) . ?
N4_5 C5_51 1.469(2) . ?
C5_5 C6_5 1.387(3) . ?
C5_5 C11_5 1.503(3) . ?
N5_5 C4_51 1.339(2) . ?
N5_5 C13_5 1.440(2) . ?
N5_5 C6_51 1.478(3) . ?
C6_5 C7_5 1.384(3) . ?
C6_5 H6_5 0.9500 . ?
C7_5 C8_5 1.387(3) . ?
C7_5 C12_5 1.506(3) . ?
C8_5 C9_5 1.389(3) . ?
C8_5 H8_5 0.9500 . ?
C9_5 C10_5 1.493(3) . ?
C10_5 H10A_5 0.9800 . ?
C10_5 H10B_5 0.9800 . ?
C10_5 H10C_5 0.9800 . ?
C11_5 H11A_5 0.9800 . ?
C11_5 H11B_5 0.9800 . ?
C11_5 H11C_5 0.9800 . ?
C12_5 H12A_5 0.9800 . ?
C12_5 H12B_5 0.9800 . ?
C12_5 H12C_5 0.9800 . ?
C13_5 C14_5 1.393(3) . ?
C13_5 C18_5 1.398(3) . ?
C14_5 C15_5 1.393(3) . ?
C14_5 C20_5 1.498(3) . ?
C15_5 C16_5 1.381(3) . ?
C15_5 H15_5 0.9500 . ?
C16_5 C17_5 1.388(3) . ?
C16_5 C21_5 1.507(3) . ?
C17_5 C18_5 1.390(3) . ?
C17_5 H17_5 0.9500 . ?
C18_5 C19_5 1.502(3) . ?
C19_5 H19A_5 0.9800 . ?
C19_5 H19B_5 0.9800 . ?
C19_5 H19C_5 0.9800 . ?
C20_5 H20A_5 0.9800 . ?
C20_5 H20B_5 0.9800 . ?
C20_5 H20C_5 0.9800 . ?
C21_5 H21A_5 0.9800 . ?
C21_5 H21B_5 0.9800 . ?
C21_5 H21C_5 0.9800 . ?
C1_6 C14_6 1.371(3) . ?
C1_6 C2_6 1.446(3) . ?
C1_6 B1_8 1.610(3) . ?
C2_6 C3_6 1.421(3) . ?
C2_6 C11_6 1.437(3) . ?
C3_6 C4_6 1.424(3) . ?
C3_6 B2_8 1.572(3) . ?
C4_6 C5_6 1.424(3) . ?
C4_6 C9_6 1.434(3) . ?
C5_6 C6_6 1.363(3) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C7_6 1.406(3) . ?
C6_6 H6_6 0.9500 . ?
C7_6 C8_6 1.349(3) . ?
C7_6 H7_6 0.9500 . ?
C8_6 C9_6 1.424(3) . ?
C8_6 H8_6 0.9500 . ?
C9_6 C10_6 1.384(3) . ?
C10_6 C11_6 1.390(3) . ?
C10_6 H10_6 0.9500 . ?
C11_6 C12_6 1.421(3) . ?
C12_6 C13_6 1.350(3) . ?
C12_6 H12_6 0.9500 . ?
C13_6 C14_6 1.417(3) . ?
C13_6 H13_6 0.9500 . ?
C14_6 H14_6 0.9500 . ?
C1_7 C14_7 1.405(3) . ?
C1_7 C2_7 1.407(3) . ?
C1_7 B2_8 1.598(3) . ?
C2_7 C3_7 1.433(3) . ?
C2_7 C7_7 1.439(3) . ?
C3_7 C4_7 1.355(3) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.419(3) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.351(3) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C7_7 1.425(3) . ?
C6_7 H6_7 0.9500 . ?
C7_7 C8_7 1.388(3) . ?
C8_7 C9_7 1.390(3) . ?
C8_7 H8_7 0.9500 . ?
C9_7 C10_7 1.430(3) . ?
C9_7 C14_7 1.437(3) . ?
C10_7 C11_7 1.349(3) . ?
C10_7 H10_7 0.9500 . ?
C11_7 C12_7 1.414(3) . ?
C11_7 H11_7 0.9500 . ?
C12_7 C13_7 1.359(3) . ?
C12_7 H12_7 0.9500 . ?
C13_7 C14_7 1.421(3) . ?
C13_7 H13_7 0.9500 . ?
B1_8 N1_8 1.557(3) . ?
B1_8 C4_111 1.644(3) . ?
B1_8 H1_8 1.111(18) . ?
N1_8 N2_8 1.380(2) . ?
N1_8 B2_8 1.412(3) . ?
C1_8 C6_8 1.382(3) . ?
C1_8 C2_8 1.385(3) . ?
C1_8 N3_8 1.434(2) . ?
C2_8 C3_8 1.380(3) . ?
C2_8 H2_8 0.9500 . ?
N3_8 N2_8 1.257(2) . ?
C4_8 C5_8 1.371(3) . ?
C4_8 C3_8 1.381(3) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.385(3) . ?
C5_8 H5_8 0.9500 . ?
C6_8 H6_8 0.9500 . ?
C3_8 H3_8 0.9500 . ?
C4_11 C5_11 1.395(3) . ?
C4_11 C9_11 1.398(3) . ?
C4_11 N4_11 1.443(2) . ?
N4_11 C4_111 1.338(2) . ?
N4_11 C5_111 1.472(2) . ?
C5_11 C6_11 1.394(3) . ?
C5_11 C11_11 1.489(3) . ?
N5_11 C4_111 1.337(2) . ?
N5_11 C13_12 1.431(10) . ?
N5_11 C13_13 1.449(13) . ?
N5_11 C6_111 1.476(2) . ?
C6_11 C7_11 1.377(3) . ?
C6_11 H6_11 0.9500 . ?
C7_11 C8_11 1.386(3) . ?
C7_11 C12_11 1.509(3) . ?
C8_11 C9_11 1.392(3) . ?
C8_11 H8_11 0.9500 . ?
C9_11 C10_11 1.504(3) . ?
C10_11 H10A_11 0.9800 . ?
C10_11 H10B_11 0.9800 . ?
C10_11 H10C_11 0.9800 . ?
C11_11 H11A_11 0.9800 . ?
C11_11 H11B_11 0.9800 . ?
C11_11 H11C_11 0.9800 . ?
C12_11 H12A_11 0.9800 . ?
C12_11 H12B_11 0.9800 . ?
C12_11 H12C_11 0.9800 . ?
C13_12 C14_13 1.306(17) . ?
C13_12 C18_12 1.392(8) . ?
C13_12 C14_12 1.400(8) . ?
C13_12 C18_13 1.521(18) . ?
C14_12 C21_13 1.215(14) . ?
C14_12 C15_12 1.389(6) . ?
C14_12 C21_12 1.506(6) . ?
C14_12 C13_13 1.512(18) . ?
C14_12 C15_13 1.621(10) . ?
C15_12 C14_13 1.240(12) . ?
C15_12 C16_12 1.391(6) . ?
C15_12 C16_13 1.808(9) . ?
C15_12 H15_12 0.9500 . ?
C16_12 C15_13 0.966(9) . ?
C16_12 C17_12 1.376(6) . ?
C16_12 C20_12 1.513(6) . ?
C16_12 C20_13 1.637(9) . ?
C16_12 C17_13 1.787(9) . ?
C17_12 C16_13 0.998(8) . ?
C17_12 C18_12 1.403(6) . ?
C17_12 C18_13 1.565(11) . ?
C17_12 C15_13 1.982(10) . ?
C17_12 H17_12 0.9500 . ?
C18_12 C13_13 1.274(19) . ?
C18_12 C17_13 1.277(13) . ?
C18_12 C19_12 1.490(7) . ?
C18_12 C19_13 1.759(13) . ?
C19_12 C18_13 1.238(14) . ?
C19_12 H19A_12 0.9800 . ?
C19_12 H19B_12 0.9800 . ?
C19_12 H19C_12 0.9800 . ?
C20_12 C20_13 0.666(7) . ?
C20_12 C16_13 1.589(9) . ?
C20_12 H20A_12 0.9800 . ?
C20_12 H20B_12 0.9800 . ?
C20_12 H20C_12 0.9800 . ?
C21_12 C14_13 1.790(12) . ?
C21_12 H21A_12 0.9800 . ?
C21_12 H21B_12 0.9800 . ?
C21_12 H21C_12 0.9800 . ?
C13_13 C18_13 1.394(10) . ?
C13_13 C14_13 1.403(10) . ?
C14_13 C15_13 1.409(8) . ?
C14_13 C21_13 1.488(8) . ?
C15_13 C16_13 1.371(8) . ?
C15_13 H15_13 0.9500 . ?
C16_13 C17_13 1.394(7) . ?
C16_13 C20_13 1.510(7) . ?
C17_13 C18_13 1.381(8) . ?
C17_13 H17_13 0.9500 . ?
C18_13 C19_13 1.505(8) . ?
C19_13 H19A_13 0.9800 . ?
C19_13 H19B_13 0.9800 . ?
C19_13 H19C_13 0.9800 . ?
C20_13 H20A_13 0.9800 . ?
C20_13 H20B_13 0.9800 . ?
C20_13 H20C_13 0.9800 . ?
C21_13 H21A_13 0.9800 . ?
C21_13 H21B_13 0.9800 . ?
C21_13 H21C_13 0.9800 . ?
C1_9 C5_91 1.166(8) . ?
C1_9 C2_9 1.3900 . ?
C1_9 C6_9 1.3900 . ?
C1_9 C1_91 1.765(7) . ?
C1_9 H1_9 0.9500 . ?
C2_9 C4_91 1.249(9) . ?
C2_9 C3_9 1.3900 . ?
C2_9 C6_91 1.512(8) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_91 0.522(9) . ?
C3_9 C3_91 1.071(8) . ?
C3_9 C4_9 1.3900 . ?
C3_9 C5_91 1.602(8) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C2_91 1.044(7) . ?
C4_9 C5_9 1.3900 . ?
C4_9 C4_91 1.666(7) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C2_91 0.934(8) . ?
C5_9 C1_91 1.340(8) . ?
C5_9 C6_9 1.3900 . ?
C5_9 C3_91 1.805(6) . ?
C5_9 H5_9 0.9500 . ?
C6_9 C1_91 1.035(8) . ?
C6_9 C6_91 1.285(8) . ?
C6_9 C2_91 1.970(7) . ?
C6_9 H6_9 0.9500 . ?
C1_91 C2_91 1.3900 . ?
C1_91 C6_91 1.3900 . ?
C1_91 H1_91 0.9500 . ?
C2_91 C3_91 1.3900 . ?
C2_91 H2_91 0.9500 . ?
C3_91 C4_91 1.3900 . ?
C3_91 H3_91 0.9500 . ?
C4_91 C5_91 1.3900 . ?
C4_91 H4_91 0.9500 . ?
C5_91 C6_91 1.3900 . ?
C5_91 H5_91 0.9500 . ?
C6_91 H6_91 0.9500 . ?
C1_10 C3_101 0.797(8) . ?
C1_10 C4_101 0.968(8) . ?
C1_10 C2_10 1.3900 . ?
C1_10 C6_10 1.3900 . ?
C1_10 H1_10 0.9500 . ?
C2_10 C4_101 1.115(6) . ?
C2_10 C3_10 1.3900 . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.3900 . ?
C3_10 C5_101 1.516(8) . ?
C3_10 C4_101 1.596(7) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_101 0.639(7) . ?
C4_10 C5_10 1.3900 . ?
C4_10 C6_101 1.673(9) . ?
C4_10 C4_101 1.883(8) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_101 0.609(6) . ?
C5_10 C5_101 0.929(8) . ?
C5_10 C6_10 1.3900 . ?
C5_10 C1_101 1.501(8) . ?
C5_10 C4_101 1.799(6) . ?
C5_10 H5_10 0.9500 . ?
C6_10 C3_101 0.949(6) . ?
C6_10 C2_101 1.070(6) . ?
C6_10 C4_101 1.391(6) . ?
C6_10 C1_101 1.556(6) . ?
C6_10 C5_101 1.791(7) . ?
C6_10 C6_101 1.858(6) . ?
C6_10 H6_10 0.9500 . ?
C1_101 C2_101 1.3900 . ?
C1_101 C6_101 1.3900 . ?
C1_101 H1_101 0.9500 . ?
C2_101 C3_101 1.3900 . ?
C2_101 H2_101 0.9500 . ?
C3_101 C4_101 1.3900 . ?
C3_101 H3_101 0.9500 . ?
C4_101 C5_101 1.3900 . ?
C4_101 H4_101 0.9500 . ?
C5_101 C6_101 1.3900 . ?
C5_101 H5_101 0.9500 . ?
C6_101 H6_101 0.9500 . ?
C1_14 C2_14 1.577(16) . ?
C1_14 H1A_14 0.9800 . ?
C1_14 H1B_14 0.9800 . ?
C1_14 H1C_14 0.9800 . ?
C2_14 C3_14 1.479(16) . ?
C2_14 H2A_14 0.9900 . ?
C2_14 H2AB_14 0.9900 . ?
C3_14 C4_14 1.560(16) . ?
C3_14 H3A_14 0.9900 . ?
C3_14 H3AB_14 0.9900 . ?
C4_14 C5_14 1.525(17) . ?
C4_14 H4A_14 0.9900 . ?
C4_14 H4AB_14 0.9900 . ?
C5_14 C6_14 1.499(17) . ?
C5_14 H5A_14 0.9900 . ?
C5_14 H5AB_14 0.9900 . ?
C6_14 H6A_14 0.9800 . ?
C6_14 H6B_14 0.9800 . ?
C6_14 H6C_14 0.9800 . ?
C5_111 C6_111 1.520(3) . ?
C5_111 H5A_111 0.9900 . ?
C5_111 H5AB_111 0.9900 . ?
C6_111 H6A_111 0.9900 . ?
C6_111 H6AB_111 0.9900 . ?
C5_51 C6_51 1.511(3) . ?
C5_51 H5A_51 0.9900 . ?
C5_51 H5AB_51 0.9900 . ?
C6_51 H6A_51 0.9900 . ?
C6_51 H6AB_51 0.9900 . ?

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
C14_1 C1_1 C2_1 117.68(18) . . ?
C14_1 C1_1 B1_3 119.34(18) . . ?
C2_1 C1_1 B1_3 122.75(16) . . ?
C3_1 C2_1 C1_1 120.96(17) . . ?
C3_1 C2_1 C11_1 120.04(18) . . ?
C1_1 C2_1 C11_1 118.97(17) . . ?
C2_1 C3_1 C4_1 118.74(17) . . ?
C2_1 C3_1 B2_3 117.60(17) . . ?
C4_1 C3_1 B2_3 123.49(17) . . ?
C3_1 C4_1 C5_1 123.25(17) . . ?
C3_1 C4_1 C9_1 120.46(18) . . ?
C5_1 C4_1 C9_1 116.26(18) . . ?
C6_1 C5_1 C4_1 122.29(19) . . ?
C6_1 C5_1 H5_1 118.9 . . ?
C4_1 C5_1 H5_1 118.9 . . ?
C5_1 C6_1 C7_1 120.8(2) . . ?
C5_1 C6_1 H6_1 119.6 . . ?
C7_1 C6_1 H6_1 119.6 . . ?
C8_1 C7_1 C6_1 119.5(2) . . ?
C8_1 C7_1 H7_1 120.2 . . ?
C6_1 C7_1 H7_1 120.2 . . ?
C7_1 C8_1 C9_1 121.46(19) . . ?
C7_1 C8_1 H8_1 119.3 . . ?
C9_1 C8_1 H8_1 119.3 . . ?
C10_1 C9_1 C8_1 120.99(18) . . ?
C10_1 C9_1 C4_1 119.34(19) . . ?
C8_1 C9_1 C4_1 119.65(19) . . ?
C9_1 C10_1 C11_1 121.80(18) . . ?
C9_1 C10_1 H10_1 119.1 . . ?
C11_1 C10_1 H10_1 119.1 . . ?
C10_1 C11_1 C12_1 121.06(19) . . ?
C10_1 C11_1 C2_1 119.42(18) . . ?
C12_1 C11_1 C2_1 119.48(19) . . ?
C13_1 C12_1 C11_1 119.88(19) . . ?
C13_1 C12_1 H12_1 120.1 . . ?
C11_1 C12_1 H12_1 120.1 . . ?
C12_1 C13_1 C14_1 120.66(19) . . ?
C12_1 C13_1 H13_1 119.7 . . ?
C14_1 C13_1 H13_1 119.7 . . ?
C1_1 C14_1 C13_1 122.6(2) . . ?
C1_1 C14_1 H14_1 118.7 . . ?
C13_1 C14_1 H14_1 118.7 . . ?
C14_2 C1_2 C2_2 118.43(17) . . ?
C14_2 C1_2 B2_3 116.70(16) . . ?
C2_2 C1_2 B2_3 124.77(17) . . ?
C1_2 C2_2 C3_2 121.19(17) . . ?
C1_2 C2_2 C7_2 120.86(17) . . ?
C3_2 C2_2 C7_2 117.94(17) . . ?
C4_2 C3_2 C2_2 121.63(19) . . ?
C4_2 C3_2 H3_2 119.2 . . ?
C2_2 C3_2 H3_2 119.2 . . ?
C3_2 C4_2 C5_2 120.10(19) . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C6_2 C5_2 C4_2 120.50(18) . . ?
C6_2 C5_2 H5_2 119.7 . . ?
C4_2 C5_2 H5_2 119.7 . . ?
C5_2 C6_2 C7_2 121.20(19) . . ?
C5_2 C6_2 H6_2 119.4 . . ?
C7_2 C6_2 H6_2 119.4 . . ?
C8_2 C7_2 C6_2 122.16(18) . . ?
C8_2 C7_2 C2_2 119.23(17) . . ?
C6_2 C7_2 C2_2 118.61(18) . . ?
C7_2 C8_2 C9_2 121.38(18) . . ?
C7_2 C8_2 H8_2 119.3 . . ?
C9_2 C8_2 H8_2 119.3 . . ?
C8_2 C9_2 C10_2 121.84(18) . . ?
C8_2 C9_2 C14_2 119.27(17) . . ?
C10_2 C9_2 C14_2 118.88(17) . . ?
C11_2 C10_2 C9_2 120.99(19) . . ?
C11_2 C10_2 H10_2 119.5 . . ?
C9_2 C10_2 H10_2 119.5 . . ?
C10_2 C11_2 C12_2 120.63(19) . . ?
C10_2 C11_2 H11_2 119.7 . . ?
C12_2 C11_2 H11_2 119.7 . . ?
C13_2 C12_2 C11_2 120.19(18) . . ?
C13_2 C12_2 H12_2 119.9 . . ?
C11_2 C12_2 H12_2 119.9 . . ?
C12_2 C13_2 C14_2 121.59(18) . . ?
C12_2 C13_2 H13_2 119.2 . . ?
C14_2 C13_2 H13_2 119.2 . . ?
C1_2 C14_2 C9_2 120.78(17) . . ?
C1_2 C14_2 C13_2 121.54(17) . . ?
C9_2 C14_2 C13_2 117.66(17) . . ?
N1_4 B1_3 C1_1 109.21(16) . . ?
N1_4 B1_3 C4_51 111.17(15) . . ?
C1_1 B1_3 C4_51 111.62(15) . . ?
N1_4 B1_3 H1_3 110.1(9) . . ?
C1_1 B1_3 H1_3 111.0(9) . . ?
C4_51 B1_3 H1_3 103.7(10) . . ?
N1_4 B2_3 C3_1 118.00(17) . . ?
N1_4 B2_3 C1_2 117.11(16) . . ?
C3_1 B2_3 C1_2 124.20(17) . . ?
N2_4 N1_4 B2_3 112.16(15) . . ?
N2_4 N1_4 B1_3 122.87(15) . . ?
B2_3 N1_4 B1_3 123.92(15) . . ?
C2_4 C1_4 C6_4 119.88(18) . . ?
C2_4 C1_4 N3_4 118.17(17) . . ?
C6_4 C1_4 N3_4 121.85(17) . . ?
N3_4 N2_4 N1_4 114.62(15) . . ?
C1_4 C2_4 C3_4 120.07(19) . . ?
C1_4 C2_4 H2_4 120.0 . . ?
C3_4 C2_4 H2_4 120.0 . . ?
N2_4 N3_4 C1_4 110.46(15) . . ?
C5_4 C4_4 C3_4 119.66(19) . . ?
C5_4 C4_4 H4_4 120.2 . . ?
C3_4 C4_4 H4_4 120.2 . . ?
C4_4 C5_4 C6_4 120.8(2) . . ?
C4_4 C5_4 H5_4 119.6 . . ?
C6_4 C5_4 H5_4 119.6 . . ?
C5_4 C6_4 C1_4 119.38(19) . . ?
C5_4 C6_4 H6_4 120.3 . . ?
C1_4 C6_4 H6_4 120.3 . . ?
C4_4 C3_4 C2_4 120.2(2) . . ?
C4_4 C3_4 H3_4 119.9 . . ?
C2_4 C3_4 H3_4 119.9 . . ?
C9_5 C4_5 C5_5 121.35(18) . . ?
C9_5 C4_5 N4_5 120.13(17) . . ?
C5_5 C4_5 N4_5 118.34(17) . . ?
C4_51 N4_5 C4_5 128.21(16) . . ?
C4_51 N4_5 C5_51 112.49(15) . . ?
C4_5 N4_5 C5_51 118.87(16) . . ?
C6_5 C5_5 C4_5 117.65(19) . . ?
C6_5 C5_5 C11_5 119.84(19) . . ?
C4_5 C5_5 C11_5 122.51(19) . . ?
C4_51 N5_5 C13_5 126.57(16) . . ?
C4_51 N5_5 C6_51 111.98(16) . . ?
C13_5 N5_5 C6_51 119.79(15) . . ?
C7_5 C6_5 C5_5 122.63(19) . . ?
C7_5 C6_5 H6_5 118.7 . . ?
C5_5 C6_5 H6_5 118.7 . . ?
C6_5 C7_5 C8_5 118.06(19) . . ?
C6_5 C7_5 C12_5 120.75(19) . . ?
C8_5 C7_5 C12_5 121.17(19) . . ?
C7_5 C8_5 C9_5 121.77(19) . . ?
C7_5 C8_5 H8_5 119.1 . . ?
C9_5 C8_5 H8_5 119.1 . . ?
C8_5 C9_5 C4_5 118.40(18) . . ?
C8_5 C9_5 C10_5 119.99(18) . . ?
C4_5 C9_5 C10_5 121.61(17) . . ?
C9_5 C10_5 H10A_5 109.5 . . ?
C9_5 C10_5 H10B_5 109.5 . . ?
H10A_5 C10_5 H10B_5 109.5 . . ?
C9_5 C10_5 H10C_5 109.5 . . ?
H10A_5 C10_5 H10C_5 109.5 . . ?
H10B_5 C10_5 H10C_5 109.5 . . ?
C5_5 C11_5 H11A_5 109.5 . . ?
C5_5 C11_5 H11B_5 109.5 . . ?
H11A_5 C11_5 H11B_5 109.5 . . ?
C5_5 C11_5 H11C_5 109.5 . . ?
H11A_5 C11_5 H11C_5 109.5 . . ?
H11B_5 C11_5 H11C_5 109.5 . . ?
C7_5 C12_5 H12A_5 109.5 . . ?
C7_5 C12_5 H12B_5 109.5 . . ?
H12A_5 C12_5 H12B_5 109.5 . . ?
C7_5 C12_5 H12C_5 109.5 . . ?
H12A_5 C12_5 H12C_5 109.5 . . ?
H12B_5 C12_5 H12C_5 109.5 . . ?
C14_5 C13_5 C18_5 120.87(18) . . ?
C14_5 C13_5 N5_5 119.23(17) . . ?
C18_5 C13_5 N5_5 119.43(17) . . ?
C15_5 C14_5 C13_5 118.27(18) . . ?
C15_5 C14_5 C20_5 120.34(18) . . ?
C13_5 C14_5 C20_5 121.29(18) . . ?
C16_5 C15_5 C14_5 122.4(2) . . ?
C16_5 C15_5 H15_5 118.8 . . ?
C14_5 C15_5 H15_5 118.8 . . ?
C15_5 C16_5 C17_5 117.78(19) . . ?
C15_5 C16_5 C21_5 121.5(2) . . ?
C17_5 C16_5 C21_5 120.7(2) . . ?
C16_5 C17_5 C18_5 122.13(19) . . ?
C16_5 C17_5 H17_5 118.9 . . ?
C18_5 C17_5 H17_5 118.9 . . ?
C17_5 C18_5 C13_5 118.32(19) . . ?
C17_5 C18_5 C19_5 119.65(18) . . ?
C13_5 C18_5 C19_5 121.93(18) . . ?
C18_5 C19_5 H19A_5 109.5 . . ?
C18_5 C19_5 H19B_5 109.5 . . ?
H19A_5 C19_5 H19B_5 109.5 . . ?
C18_5 C19_5 H19C_5 109.5 . . ?
H19A_5 C19_5 H19C_5 109.5 . . ?
H19B_5 C19_5 H19C_5 109.5 . . ?
C14_5 C20_5 H20A_5 109.5 . . ?
C14_5 C20_5 H20B_5 109.5 . . ?
H20A_5 C20_5 H20B_5 109.5 . . ?
C14_5 C20_5 H20C_5 109.5 . . ?
H20A_5 C20_5 H20C_5 109.5 . . ?
H20B_5 C20_5 H20C_5 109.5 . . ?
C16_5 C21_5 H21A_5 109.5 . . ?
C16_5 C21_5 H21B_5 109.5 . . ?
H21A_5 C21_5 H21B_5 109.5 . . ?
C16_5 C21_5 H21C_5 109.5 . . ?
H21A_5 C21_5 H21C_5 109.5 . . ?
H21B_5 C21_5 H21C_5 109.5 . . ?
C14_6 C1_6 C2_6 117.34(17) . . ?
C14_6 C1_6 B1_8 119.49(17) . . ?
C2_6 C1_6 B1_8 123.01(16) . . ?
C3_6 C2_6 C11_6 120.33(17) . . ?
C3_6 C2_6 C1_6 120.61(17) . . ?
C11_6 C2_6 C1_6 119.00(17) . . ?
C2_6 C3_6 C4_6 118.55(17) . . ?
C2_6 C3_6 B2_8 117.29(16) . . ?
C4_6 C3_6 B2_8 123.58(17) . . ?
C5_6 C4_6 C3_6 123.15(18) . . ?
C5_6 C4_6 C9_6 116.58(17) . . ?
C3_6 C4_6 C9_6 120.26(18) . . ?
C6_6 C5_6 C4_6 121.7(2) . . ?
C6_6 C5_6 H5_6 119.2 . . ?
C4_6 C5_6 H5_6 119.2 . . ?
C5_6 C6_6 C7_6 120.9(2) . . ?
C5_6 C6_6 H6_6 119.6 . . ?
C7_6 C6_6 H6_6 119.6 . . ?
C8_6 C7_6 C6_6 119.77(19) . . ?
C8_6 C7_6 H7_6 120.1 . . ?
C6_6 C7_6 H7_6 120.1 . . ?
C7_6 C8_6 C9_6 121.2(2) . . ?
C7_6 C8_6 H8_6 119.4 . . ?
C9_6 C8_6 H8_6 119.4 . . ?
C10_6 C9_6 C8_6 120.85(19) . . ?
C10_6 C9_6 C4_6 119.56(18) . . ?
C8_6 C9_6 C4_6 119.50(19) . . ?
C9_6 C10_6 C11_6 121.94(19) . . ?
C9_6 C10_6 H10_6 119.0 . . ?
C11_6 C10_6 H10_6 119.0 . . ?
C10_6 C11_6 C12_6 120.90(19) . . ?
C10_6 C11_6 C2_6 119.29(18) . . ?
C12_6 C11_6 C2_6 119.64(19) . . ?
C13_6 C12_6 C11_6 120.23(19) . . ?
C13_6 C12_6 H12_6 119.9 . . ?
C11_6 C12_6 H12_6 119.9 . . ?
C12_6 C13_6 C14_6 120.1(2) . . ?
C12_6 C13_6 H13_6 120.0 . . ?
C14_6 C13_6 H13_6 120.0 . . ?
C1_6 C14_6 C13_6 123.1(2) . . ?
C1_6 C14_6 H14_6 118.5 . . ?
C13_6 C14_6 H14_6 118.5 . . ?
C14_7 C1_7 C2_7 118.89(17) . . ?
C14_7 C1_7 B2_8 126.06(16) . . ?
C2_7 C1_7 B2_8 115.03(16) . . ?
C1_7 C2_7 C3_7 121.86(16) . . ?
C1_7 C2_7 C7_7 120.45(17) . . ?
C3_7 C2_7 C7_7 117.66(17) . . ?
C4_7 C3_7 C2_7 121.86(18) . . ?
C4_7 C3_7 H3_7 119.1 . . ?
C2_7 C3_7 H3_7 119.1 . . ?
C3_7 C4_7 C5_7 120.02(18) . . ?
C3_7 C4_7 H4_7 120.0 . . ?
C5_7 C4_7 H4_7 120.0 . . ?
C6_7 C5_7 C4_7 120.37(18) . . ?
C6_7 C5_7 H5_7 119.8 . . ?
C4_7 C5_7 H5_7 119.8 . . ?
C5_7 C6_7 C7_7 121.73(18) . . ?
C5_7 C6_7 H6_7 119.1 . . ?
C7_7 C6_7 H6_7 119.1 . . ?
C8_7 C7_7 C6_7 122.48(17) . . ?
C8_7 C7_7 C2_7 119.18(17) . . ?
C6_7 C7_7 C2_7 118.33(17) . . ?
C7_7 C8_7 C9_7 121.66(17) . . ?
C7_7 C8_7 H8_7 119.2 . . ?
C9_7 C8_7 H8_7 119.2 . . ?
C8_7 C9_7 C10_7 122.63(18) . . ?
C8_7 C9_7 C14_7 118.92(17) . . ?
C10_7 C9_7 C14_7 118.44(18) . . ?
C11_7 C10_7 C9_7 121.53(19) . . ?
C11_7 C10_7 H10_7 119.2 . . ?
C9_7 C10_7 H10_7 119.2 . . ?
C10_7 C11_7 C12_7 120.3(2) . . ?
C10_7 C11_7 H11_7 119.9 . . ?
C12_7 C11_7 H11_7 119.9 . . ?
C13_7 C12_7 C11_7 120.1(2) . . ?
C13_7 C12_7 H12_7 119.9 . . ?
C11_7 C12_7 H12_7 119.9 . . ?
C12_7 C13_7 C14_7 121.97(19) . . ?
C12_7 C13_7 H13_7 119.0 . . ?
C14_7 C13_7 H13_7 119.0 . . ?
C1_7 C14_7 C13_7 121.59(17) . . ?
C1_7 C14_7 C9_7 120.78(17) . . ?
C13_7 C14_7 C9_7 117.63(17) . . ?
N1_8 B1_8 C1_6 109.50(15) . . ?
N1_8 B1_8 C4_111 112.87(15) . . ?
C1_6 B1_8 C4_111 109.86(15) . . ?
N1_8 B1_8 H1_8 108.5(9) . . ?
C1_6 B1_8 H1_8 110.7(9) . . ?
C4_111 B1_8 H1_8 105.4(9) . . ?
N2_8 N1_8 B2_8 112.62(14) . . ?
N2_8 N1_8 B1_8 122.62(14) . . ?
B2_8 N1_8 B1_8 123.18(15) . . ?
C6_8 C1_8 C2_8 119.11(18) . . ?
C6_8 C1_8 N3_8 117.49(17) . . ?
C2_8 C1_8 N3_8 123.33(17) . . ?
N1_8 B2_8 C3_6 119.03(16) . . ?
N1_8 B2_8 C1_7 117.98(16) . . ?
C3_6 B2_8 C1_7 121.87(16) . . ?
C3_8 C2_8 C1_8 120.04(19) . . ?
C3_8 C2_8 H2_8 120.0 . . ?
C1_8 C2_8 H2_8 120.0 . . ?
N2_8 N3_8 C1_8 111.40(15) . . ?
C5_8 C4_8 C3_8 119.4(2) . . ?
C5_8 C4_8 H4_8 120.3 . . ?
C3_8 C4_8 H4_8 120.3 . . ?
C4_8 C5_8 C6_8 120.3(2) . . ?
C4_8 C5_8 H5_8 119.8 . . ?
C6_8 C5_8 H5_8 119.8 . . ?
C1_8 C6_8 C5_8 120.4(2) . . ?
C1_8 C6_8 H6_8 119.8 . . ?
C5_8 C6_8 H6_8 119.8 . . ?
C2_8 C3_8 C4_8 120.6(2) . . ?
C2_8 C3_8 H3_8 119.7 . . ?
C4_8 C3_8 H3_8 119.7 . . ?
N3_8 N2_8 N1_8 114.38(14) . . ?
C5_11 C4_11 C9_11 121.70(17) . . ?
C5_11 C4_11 N4_11 119.97(17) . . ?
C9_11 C4_11 N4_11 118.13(16) . . ?
C4_111 N4_11 C4_11 129.16(15) . . ?
C4_111 N4_11 C5_111 112.37(15) . . ?
C4_11 N4_11 C5_111 118.40(14) . . ?
C6_11 C5_11 C4_11 117.86(18) . . ?
C6_11 C5_11 C11_11 120.24(18) . . ?
C4_11 C5_11 C11_11 121.90(17) . . ?
C4_111 N5_11 C13_12 125.4(8) . . ?
C4_111 N5_11 C13_13 127.5(10) . . ?
C13_12 N5_11 C13_13 5.2(8) . . ?
C4_111 N5_11 C6_111 112.81(14) . . ?
C13_12 N5_11 C6_111 119.0(8) . . ?
C13_13 N5_11 C6_111 118.4(10) . . ?
C7_11 C6_11 C5_11 122.20(19) . . ?
C7_11 C6_11 H6_11 118.9 . . ?
C5_11 C6_11 H6_11 118.9 . . ?
C6_11 C7_11 C8_11 118.31(18) . . ?
C6_11 C7_11 C12_11 120.96(19) . . ?
C8_11 C7_11 C12_11 120.72(19) . . ?
C7_11 C8_11 C9_11 122.22(19) . . ?
C7_11 C8_11 H8_11 118.9 . . ?
C9_11 C8_11 H8_11 118.9 . . ?
C8_11 C9_11 C4_11 117.65(17) . . ?
C8_11 C9_11 C10_11 119.57(17) . . ?
C4_11 C9_11 C10_11 122.78(17) . . ?
C9_11 C10_11 H10A_11 109.5 . . ?
C9_11 C10_11 H10B_11 109.5 . . ?
H10A_11 C10_11 H10B_11 109.5 . . ?
C9_11 C10_11 H10C_11 109.5 . . ?
H10A_11 C10_11 H10C_11 109.5 . . ?
H10B_11 C10_11 H10C_11 109.5 . . ?
C5_11 C11_11 H11A_11 109.5 . . ?
C5_11 C11_11 H11B_11 109.5 . . ?
H11A_11 C11_11 H11B_11 109.5 . . ?
C5_11 C11_11 H11C_11 109.5 . . ?
H11A_11 C11_11 H11C_11 109.5 . . ?
H11B_11 C11_11 H11C_11 109.5 . . ?
C7_11 C12_11 H12A_11 109.5 . . ?
C7_11 C12_11 H12B_11 109.5 . . ?
H12A_11 C12_11 H12B_11 109.5 . . ?
C7_11 C12_11 H12C_11 109.5 . . ?
H12A_11 C12_11 H12C_11 109.5 . . ?
H12B_11 C12_11 H12C_11 109.5 . . ?
C14_13 C13_12 C18_12 110.3(8) . . ?
C14_13 C13_12 C14_12 11.5(5) . . ?
C18_12 C13_12 C14_12 121.4(7) . . ?
C14_13 C13_12 N5_11 129.1(9) . . ?
C18_12 C13_12 N5_11 120.4(7) . . ?
C14_12 C13_12 N5_11 117.7(7) . . ?
C14_13 C13_12 C18_13 118.9(9) . . ?
C18_12 C13_12 C18_13 8.6(5) . . ?
C14_12 C13_12 C18_13 129.9(8) . . ?
N5_11 C13_12 C18_13 111.8(7) . . ?
C21_13 C14_12 C15_12 110.4(8) . . ?
C21_13 C14_12 C13_12 132.0(8) . . ?
C15_12 C14_12 C13_12 117.6(6) . . ?
C21_13 C14_12 C21_12 10.5(6) . . ?
C15_12 C14_12 C21_12 119.6(5) . . ?
C13_12 C14_12 C21_12 122.6(5) . . ?
C21_13 C14_12 C13_13 134.7(9) . . ?
C15_12 C14_12 C13_13 114.9(7) . . ?
C13_12 C14_12 C13_13 2.8(10) . . ?
C21_12 C14_12 C13_13 125.3(7) . . ?
C21_13 C14_12 C15_13 124.6(9) . . ?
C15_12 C14_12 C15_13 14.6(4) . . ?
C13_12 C14_12 C15_13 103.2(6) . . ?
C21_12 C14_12 C15_13 134.1(6) . . ?
C13_13 C14_12 C15_13 100.6(8) . . ?
C14_13 C15_12 C14_12 10.7(7) . . ?
C14_13 C15_12 C16_12 112.0(7) . . ?
C14_12 C15_12 C16_12 122.5(5) . . ?
C14_13 C15_12 C16_13 104.0(7) . . ?
C14_12 C15_12 C16_13 114.5(5) . . ?
C16_12 C15_12 C16_13 8.2(4) . . ?
C14_13 C15_12 H15_12 129.1 . . ?
C14_12 C15_12 H15_12 118.8 . . ?
C16_12 C15_12 H15_12 118.8 . . ?
C16_13 C15_12 H15_12 126.7 . . ?
C15_13 C16_12 C17_12 114.5(7) . . ?
C15_13 C16_12 C15_12 6.7(7) . . ?
C17_12 C16_12 C15_12 118.2(5) . . ?
C15_13 C16_12 C20_12 125.0(7) . . ?
C17_12 C16_12 C20_12 120.2(5) . . ?
C15_12 C16_12 C20_12 121.7(4) . . ?
C15_13 C16_12 C20_13 147.7(8) . . ?
C17_12 C16_12 C20_13 96.4(5) . . ?
C15_12 C16_12 C20_13 145.2(5) . . ?
C20_12 C16_12 C20_13 24.0(3) . . ?
C15_13 C16_12 C17_13 115.8(7) . . ?
C17_12 C16_12 C17_13 1.4(5) . . ?
C15_12 C16_12 C17_13 119.5(5) . . ?
C20_12 C16_12 C17_13 118.8(5) . . ?
C20_13 C16_12 C17_13 95.1(5) . . ?
C16_13 C17_12 C16_12 14.1(5) . . ?
C16_13 C17_12 C18_12 135.0(7) . . ?
C16_12 C17_12 C18_12 121.8(5) . . ?
C16_13 C17_12 C18_13 142.6(10) . . ?
C16_12 C17_12 C18_13 129.3(7) . . ?
C18_12 C17_12 C18_13 7.6(7) . . ?
C16_13 C17_12 C15_13 39.7(5) . . ?
C16_12 C17_12 C15_13 26.3(3) . . ?
C18_12 C17_12 C15_13 95.5(4) . . ?
C18_13 C17_12 C15_13 103.1(6) . . ?
C16_13 C17_12 H17_12 105.7 . . ?
C16_12 C17_12 H17_12 119.1 . . ?
C18_12 C17_12 H17_12 119.1 . . ?
C18_13 C17_12 H17_12 111.6 . . ?
C15_13 C17_12 H17_12 145.3 . . ?
C13_13 C18_12 C17_13 137.6(10) . . ?
C13_13 C18_12 C13_12 2.5(10) . . ?
C17_13 C18_12 C13_12 135.1(7) . . ?
C13_13 C18_12 C17_12 120.7(8) . . ?
C17_13 C18_12 C17_12 16.9(5) . . ?
C13_12 C18_12 C17_12 118.2(6) . . ?
C13_13 C18_12 C19_12 119.0(8) . . ?
C17_13 C18_12 C19_12 103.3(7) . . ?
C13_12 C18_12 C19_12 121.6(6) . . ?
C17_12 C18_12 C19_12 120.2(5) . . ?
C13_13 C18_12 C19_13 112.3(8) . . ?
C17_13 C18_12 C19_13 109.9(9) . . ?
C13_12 C18_12 C19_13 114.9(7) . . ?
C17_12 C18_12 C19_13 126.8(7) . . ?
C19_12 C18_12 C19_13 7.0(5) . . ?
C18_13 C19_12 C18_12 1.2(8) . . ?
C18_13 C19_12 H19A_12 110.6 . . ?
C18_12 C19_12 H19A_12 109.5 . . ?
C18_13 C19_12 H19B_12 108.7 . . ?
C18_12 C19_12 H19B_12 109.5 . . ?
H19A_12 C19_12 H19B_12 109.5 . . ?
C18_13 C19_12 H19C_12 109.1 . . ?
C18_12 C19_12 H19C_12 109.5 . . ?
H19A_12 C19_12 H19C_12 109.5 . . ?
H19B_12 C19_12 H19C_12 109.5 . . ?
C20_13 C20_12 C16_12 88.4(8) . . ?
C20_13 C20_12 C16_13 71.0(7) . . ?
C16_12 C20_12 C16_13 17.4(3) . . ?
C20_13 C20_12 H20A_12 42.0 . . ?
C16_12 C20_12 H20A_12 109.5 . . ?
C16_13 C20_12 H20A_12 95.5 . . ?
C20_13 C20_12 H20B_12 83.9 . . ?
C16_12 C20_12 H20B_12 109.5 . . ?
C16_13 C20_12 H20B_12 106.2 . . ?
H20A_12 C20_12 H20B_12 109.5 . . ?
C20_13 C20_12 H20C_12 151.2 . . ?
C16_12 C20_12 H20C_12 109.5 . . ?
C16_13 C20_12 H20C_12 125.4 . . ?
H20A_12 C20_12 H20C_12 109.5 . . ?
H20B_12 C20_12 H20C_12 109.5 . . ?
C14_12 C21_12 C14_13 1.6(6) . . ?
C14_12 C21_12 H21A_12 109.5 . . ?
C14_13 C21_12 H21A_12 108.3 . . ?
C14_12 C21_12 H21B_12 109.5 . . ?
C14_13 C21_12 H21B_12 111.0 . . ?
H21A_12 C21_12 H21B_12 109.5 . . ?
C14_12 C21_12 H21C_12 109.5 . . ?
C14_13 C21_12 H21C_12 109.1 . . ?
H21A_12 C21_12 H21C_12 109.5 . . ?
H21B_12 C21_12 H21C_12 109.5 . . ?
C18_12 C13_13 C18_13 9.6(6) . . ?
C18_12 C13_13 C14_13 111.6(10) . . ?
C18_13 C13_13 C14_13 121.2(9) . . ?
C18_12 C13_13 N5_11 128.1(10) . . ?
C18_13 C13_13 N5_11 118.5(8) . . ?
C14_13 C13_13 N5_11 120.1(9) . . ?
C18_12 C13_13 C14_12 121.7(11) . . ?
C18_13 C13_13 C14_12 131.2(10) . . ?
C14_13 C13_13 C14_12 10.5(4) . . ?
N5_11 C13_13 C14_12 109.9(9) . . ?
C15_12 C14_13 C13_12 139.2(10) . . ?
C15_12 C14_13 C13_13 135.4(8) . . ?
C13_12 C14_13 C13_13 3.8(10) . . ?
C15_12 C14_13 C15_13 18.0(4) . . ?
C13_12 C14_13 C15_13 121.8(8) . . ?
C13_13 C14_13 C15_13 118.0(7) . . ?
C15_12 C14_13 C21_13 103.0(7) . . ?
C13_12 C14_13 C21_13 117.5(8) . . ?
C13_13 C14_13 C21_13 121.2(7) . . ?
C15_13 C14_13 C21_13 120.7(6) . . ?
C15_12 C14_13 C21_12 110.1(9) . . ?
C13_12 C14_13 C21_12 109.9(7) . . ?
C13_13 C14_13 C21_12 113.6(8) . . ?
C15_13 C14_13 C21_12 128.0(7) . . ?
C21_13 C14_13 C21_12 8.2(5) . . ?
C16_12 C15_13 C16_13 12.3(5) . . ?
C16_12 C15_13 C14_13 132.9(8) . . ?
C16_13 C15_13 C14_13 121.6(6) . . ?
C16_12 C15_13 C14_12 139.5(9) . . ?
C16_13 C15_13 C14_12 128.6(7) . . ?
C14_13 C15_13 C14_12 7.4(6) . . ?
C16_12 C15_13 C17_12 39.2(5) . . ?
C16_13 C15_13 C17_12 27.7(4) . . ?
C14_13 C15_13 C17_12 93.9(5) . . ?
C14_12 C15_13 C17_12 100.9(5) . . ?
C16_12 C15_13 H15_13 107.7 . . ?
C16_13 C15_13 H15_13 119.2 . . ?
C14_13 C15_13 H15_13 119.2 . . ?
C14_12 C15_13 H15_13 112.1 . . ?
C17_12 C15_13 H15_13 146.8 . . ?
C17_12 C16_13 C15_13 112.6(8) . . ?
C17_12 C16_13 C17_13 5.7(7) . . ?
C15_13 C16_13 C17_13 118.2(6) . . ?
C17_12 C16_13 C20_13 126.6(8) . . ?
C15_13 C16_13 C20_13 120.8(6) . . ?
C17_13 C16_13 C20_13 121.0(6) . . ?
C17_12 C16_13 C20_12 150.3(9) . . ?
C15_13 C16_13 C20_12 96.5(5) . . ?
C17_13 C16_13 C20_12 144.9(6) . . ?
C20_13 C16_13 C20_12 24.7(3) . . ?
C17_12 C16_13 C15_12 112.3(7) . . ?
C15_13 C16_13 C15_12 3.4(5) . . ?
C17_13 C16_13 C15_12 118.0(6) . . ?
C20_13 C16_13 C15_12 120.9(5) . . ?
C20_12 C16_13 C15_12 96.4(5) . . ?
C18_12 C17_13 C18_13 10.0(7) . . ?
C18_12 C17_13 C16_13 112.6(8) . . ?
C18_13 C17_13 C16_13 122.7(6) . . ?
C18_12 C17_13 C16_12 103.6(7) . . ?
C18_13 C17_13 C16_12 113.5(6) . . ?
C16_13 C17_13 C16_12 9.7(4) . . ?
C18_12 C17_13 H17_13 128.7 . . ?
C18_13 C17_13 H17_13 118.7 . . ?
C16_13 C17_13 H17_13 118.7 . . ?
C16_12 C17_13 H17_13 127.7 . . ?
C19_12 C18_13 C17_13 112.2(9) . . ?
C19_12 C18_13 C13_13 129.8(9) . . ?
C17_13 C18_13 C13_13 118.0(7) . . ?
C19_12 C18_13 C19_13 8.4(6) . . ?
C17_13 C18_13 C19_13 120.1(7) . . ?
C13_13 C18_13 C19_13 121.8(8) . . ?
C19_12 C18_13 C13_12 131.3(9) . . ?
C17_13 C18_13 C13_12 116.5(7) . . ?
C13_13 C18_13 C13_12 1.6(9) . . ?
C19_13 C18_13 C13_12 123.3(8) . . ?
C19_12 C18_13 C17_12 126.6(11) . . ?
C17_13 C18_13 C17_12 14.4(5) . . ?
C13_13 C18_13 C17_12 103.6(8) . . ?
C19_13 C18_13 C17_12 134.5(8) . . ?
C13_12 C18_13 C17_12 102.0(7) . . ?
C18_13 C19_13 C18_12 0.2(8) . . ?
C18_13 C19_13 H19A_13 109.5 . . ?
C18_12 C19_13 H19A_13 109.7 . . ?
C18_13 C19_13 H19B_13 109.5 . . ?
C18_12 C19_13 H19B_13 109.3 . . ?
H19A_13 C19_13 H19B_13 109.5 . . ?
C18_13 C19_13 H19C_13 109.5 . . ?
C18_12 C19_13 H19C_13 109.4 . . ?
H19A_13 C19_13 H19C_13 109.5 . . ?
H19B_13 C19_13 H19C_13 109.5 . . ?
C20_12 C20_13 C16_13 84.3(8) . . ?
C20_12 C20_13 C16_12 67.6(8) . . ?
C16_13 C20_13 C16_12 16.7(3) . . ?
C20_12 C20_13 H20A_13 153.1 . . ?
C16_13 C20_13 H20A_13 109.5 . . ?
C16_12 C20_13 H20A_13 124.5 . . ?
C20_12 C20_13 H20B_13 86.1 . . ?
C16_13 C20_13 H20B_13 109.5 . . ?
C16_12 C20_13 H20B_13 107.1 . . ?
H20A_13 C20_13 H20B_13 109.5 . . ?
C20_12 C20_13 H20C_13 43.6 . . ?
C16_13 C20_13 H20C_13 109.5 . . ?
C16_12 C20_13 H20C_13 95.6 . . ?
H20A_13 C20_13 H20C_13 109.5 . . ?
H20B_13 C20_13 H20C_13 109.5 . . ?
C14_12 C21_13 C14_13 3.8(7) . . ?
C14_12 C21_13 H21A_13 113.2 . . ?
C14_13 C21_13 H21A_13 109.5 . . ?
C14_12 C21_13 H21B_13 106.9 . . ?
C14_13 C21_13 H21B_13 109.5 . . ?
H21A_13 C21_13 H21B_13 109.5 . . ?
C14_12 C21_13 H21C_13 108.3 . . ?
C14_13 C21_13 H21C_13 109.5 . . ?
H21A_13 C21_13 H21C_13 109.5 . . ?
H21B_13 C21_13 H21C_13 109.5 . . ?
C5_91 C1_9 C2_9 12.1(5) . . ?
C5_91 C1_9 C6_9 122.7(4) . . ?
C2_9 C1_9 C6_9 120.0 . . ?
C5_91 C1_9 C1_91 108.7(4) . . ?
C2_9 C1_9 C1_91 99.8(2) . . ?
C6_9 C1_9 C1_91 35.9(3) . . ?
C5_91 C1_9 H1_9 116.0 . . ?
C2_9 C1_9 H1_9 120.0 . . ?
C6_9 C1_9 H1_9 120.0 . . ?
C1_91 C1_9 H1_9 129.8 . . ?
C4_91 C2_9 C3_9 22.0(4) . . ?
C4_91 C2_9 C1_9 122.3(3) . . ?
C3_9 C2_9 C1_9 120.0 . . ?
C4_91 C2_9 C6_91 121.1(4) . . ?
C3_9 C2_9 C6_91 111.2(2) . . ?
C1_9 C2_9 C6_91 19.0(3) . . ?
C4_91 C2_9 H2_9 113.1 . . ?
C3_9 C2_9 H2_9 120.0 . . ?
C1_9 C2_9 H2_9 120.0 . . ?
C6_91 C2_9 H2_9 125.8 . . ?
C4_91 C3_9 C3_91 117.3(13) . . ?
C4_91 C3_9 C2_9 63.6(10) . . ?
C3_91 C3_9 C2_9 134.4(3) . . ?
C4_91 C3_9 C4_9 113.1(10) . . ?
C3_91 C3_9 C4_9 14.4(3) . . ?
C2_9 C3_9 C4_9 120.0 . . ?
C4_91 C3_9 C5_91 57.2(7) . . ?
C3_91 C3_9 C5_91 127.4(5) . . ?
C2_9 C3_9 C5_91 10.7(4) . . ?
C4_9 C3_9 C5_91 113.1(3) . . ?
C4_91 C3_9 H3_9 92.9 . . ?
C3_91 C3_9 H3_9 105.6 . . ?
C2_9 C3_9 H3_9 120.0 . . ?
C4_9 C3_9 H3_9 120.0 . . ?
C5_91 C3_9 H3_9 126.1 . . ?
C2_91 C4_9 C5_9 42.2(4) . . ?
C2_91 C4_9 C3_9 116.5(4) . . ?
C5_9 C4_9 C3_9 120.0 . . ?
C2_91 C4_9 C4_91 123.7(5) . . ?
C5_9 C4_9 C4_91 113.6(3) . . ?
C3_9 C4_9 C4_91 16.8(3) . . ?
C2_91 C4_9 H4_9 107.2 . . ?
C5_9 C4_9 H4_9 120.0 . . ?
C3_9 C4_9 H4_9 120.0 . . ?
C4_91 C4_9 H4_9 123.8 . . ?
C2_91 C5_9 C1_91 72.9(5) . . ?
C2_91 C5_9 C4_9 48.7(4) . . ?
C1_91 C5_9 C4_9 103.0(3) . . ?
C2_91 C5_9 C6_9 114.5(5) . . ?
C1_91 C5_9 C6_9 44.5(3) . . ?
C4_9 C5_9 C6_9 120.0 . . ?
C2_91 C5_9 C3_91 49.3(3) . . ?
C1_91 C5_9 C3_91 98.9(3) . . ?
C4_9 C5_9 C3_91 5.5(2) . . ?
C6_9 C5_9 C3_91 114.5(2) . . ?
C2_91 C5_9 H5_9 104.3 . . ?
C1_91 C5_9 H5_9 119.2 . . ?
C4_9 C5_9 H5_9 120.0 . . ?
C6_9 C5_9 H5_9 120.0 . . ?
C3_91 C5_9 H5_9 125.5 . . ?
C1_91 C6_9 C6_91 72.7(5) . . ?
C1_91 C6_9 C5_9 65.2(4) . . ?
C6_91 C6_9 C5_9 115.1(3) . . ?
C1_91 C6_9 C1_9 92.2(4) . . ?
C6_91 C6_9 C1_9 20.8(4) . . ?
C5_9 C6_9 C1_9 120.0 . . ?
C1_91 C6_9 C2_91 42.2(3) . . ?
C6_91 C6_9 C2_91 93.0(3) . . ?
C5_9 C6_9 C2_91 25.6(2) . . ?
C1_9 C6_9 C2_91 103.65(19) . . ?
C1_91 C6_9 H6_9 112.4 . . ?
C6_91 C6_9 H6_9 120.7 . . ?
C5_9 C6_9 H6_9 120.0 . . ?
C1_9 C6_9 H6_9 120.0 . . ?
C2_91 C6_9 H6_9 131.8 . . ?
C6_9 C1_91 C5_9 70.3(4) . . ?
C6_9 C1_91 C2_91 107.8(4) . . ?
C5_9 C1_91 C2_91 40.0(3) . . ?
C6_9 C1_91 C6_91 62.0(5) . . ?
C5_9 C1_91 C6_91 111.7(3) . . ?
C2_91 C1_91 C6_91 120.0 . . ?
C6_9 C1_91 C1_9 51.9(3) . . ?
C5_9 C1_91 C1_9 100.8(4) . . ?
C2_91 C1_91 C1_9 114.8(3) . . ?
C6_91 C1_91 C1_9 11.7(3) . . ?
C6_9 C1_91 H1_91 99.5 . . ?
C5_9 C1_91 H1_91 113.4 . . ?
C2_91 C1_91 H1_91 120.0 . . ?
C6_91 C1_91 H1_91 120.0 . . ?
C1_9 C1_91 H1_91 124.0 . . ?
C5_9 C2_91 C4_9 89.1(7) . . ?
C5_9 C2_91 C3_91 100.1(5) . . ?
C4_9 C2_91 C3_91 13.1(4) . . ?
C5_9 C2_91 C1_91 67.1(5) . . ?
C4_9 C2_91 C1_91 122.1(4) . . ?
C3_91 C2_91 C1_91 120.0 . . ?
C5_9 C2_91 C6_9 40.0(3) . . ?
C4_9 C2_91 C6_9 101.6(5) . . ?
C3_91 C2_91 C6_9 105.4(2) . . ?
C1_91 C2_91 C6_9 30.0(3) . . ?
C5_9 C2_91 H2_91 102.4 . . ?
C4_9 C2_91 H2_91 116.3 . . ?
C3_91 C2_91 H2_91 120.0 . . ?
C1_91 C2_91 H2_91 120.0 . . ?
C6_9 C2_91 H2_91 126.8 . . ?
C3_9 C3_91 C2_91 114.5(4) . . ?
C3_9 C3_91 C4_91 19.5(5) . . ?
C2_91 C3_91 C4_91 120.0 . . ?
C3_9 C3_91 C5_9 111.1(4) . . ?
C2_91 C3_91 C5_9 30.6(3) . . ?
C4_91 C3_91 C5_9 105.9(3) . . ?
C3_9 C3_91 H3_91 121.8 . . ?
C2_91 C3_91 H3_91 120.0 . . ?
C4_91 C3_91 H3_91 120.0 . . ?
C5_9 C3_91 H3_91 125.9 . . ?
C3_9 C4_91 C2_9 94.4(11) . . ?
C3_9 C4_91 C5_91 104.4(9) . . ?
C2_9 C4_91 C5_91 14.0(4) . . ?
C3_9 C4_91 C3_91 43.2(9) . . ?
C2_9 C4_91 C3_91 118.7(3) . . ?
C5_91 C4_91 C3_91 120.0 . . ?
C3_9 C4_91 C4_9 50.1(7) . . ?
C2_9 C4_91 C4_9 110.6(4) . . ?
C5_91 C4_91 C4_9 109.4(2) . . ?
C3_91 C4_91 C4_9 13.0(2) . . ?
C3_9 C4_91 H4_91 118.7 . . ?
C2_9 C4_91 H4_91 119.4 . . ?
C5_91 C4_91 H4_91 120.0 . . ?
C3_91 C4_91 H4_91 120.0 . . ?
C4_9 C4_91 H4_91 129.9 . . ?
C1_9 C5_91 C6_91 19.9(4) . . ?
C1_9 C5_91 C4_91 129.4(3) . . ?
C6_91 C5_91 C4_91 120.0 . . ?
C1_9 C5_91 C3_9 120.0(4) . . ?
C6_91 C5_91 C3_9 106.1(2) . . ?
C4_91 C5_91 C3_9 18.4(3) . . ?
C1_9 C5_91 H5_91 107.8 . . ?
C6_91 C5_91 H5_91 120.0 . . ?
C4_91 C5_91 H5_91 120.0 . . ?
C3_9 C5_91 H5_91 132.2 . . ?
C6_9 C6_91 C5_91 114.1(4) . . ?
C6_9 C6_91 C1_91 45.3(4) . . ?
C5_91 C6_91 C1_91 120.0 . . ?
C6_9 C6_91 C2_9 118.6(5) . . ?
C5_91 C6_91 C2_9 13.0(4) . . ?
C1_91 C6_91 C2_9 113.4(3) . . ?
C6_9 C6_91 H6_91 107.2 . . ?
C5_91 C6_91 H6_91 120.0 . . ?
C1_91 C6_91 H6_91 120.0 . . ?
C2_9 C6_91 H6_91 125.3 . . ?
C3_101 C1_10 C4_101 103.5(7) . . ?
C3_101 C1_10 C2_10 155.8(5) . . ?
C4_101 C1_10 C2_10 52.9(4) . . ?
C3_101 C1_10 C6_10 41.2(5) . . ?
C4_101 C1_10 C6_10 69.7(3) . . ?
C2_10 C1_10 C6_10 120.0 . . ?
C3_101 C1_10 H1_10 80.8 . . ?
C4_101 C1_10 H1_10 162.1 . . ?
C2_10 C1_10 H1_10 120.0 . . ?
C6_10 C1_10 H1_10 120.0 . . ?
C4_101 C2_10 C3_10 78.3(4) . . ?
C4_101 C2_10 C1_10 43.8(4) . . ?
C3_10 C2_10 C1_10 120.0 . . ?
C4_101 C2_10 H2_10 157.6 . . ?
C3_10 C2_10 H2_10 120.0 . . ?
C1_10 C2_10 H2_10 120.0 . . ?
C2_10 C3_10 C4_10 120.0 . . ?
C2_10 C3_10 C5_101 95.6(3) . . ?
C4_10 C3_10 C5_101 24.9(3) . . ?
C2_10 C3_10 C4_101 43.2(2) . . ?
C4_10 C3_10 C4_101 77.8(2) . . ?
C5_101 C3_10 C4_101 53.0(2) . . ?
C2_10 C3_10 H3_10 120.0 . . ?
C4_10 C3_10 H3_10 120.0 . . ?
C5_101 C3_10 H3_10 144.0 . . ?
C4_101 C3_10 H3_10 160.0 . . ?
C5_101 C4_10 C5_10 33.8(7) . . ?
C5_101 C4_10 C3_10 88.7(7) . . ?
C5_10 C4_10 C3_10 120.0 . . ?
C5_101 C4_10 C6_101 53.4(7) . . ?
C5_10 C4_10 C6_101 20.4(2) . . ?
C3_10 C4_10 C6_101 140.3(2) . . ?
C5_101 C4_10 C4_101 32.9(7) . . ?
C5_10 C4_10 C4_101 64.67(18) . . ?
C3_10 C4_10 C4_101 55.98(18) . . ?
C6_101 C4_10 C4_101 85.0(3) . . ?
C5_101 C4_10 H4_10 148.7 . . ?
C5_10 C4_10 H4_10 120.0 . . ?
C3_10 C4_10 H4_10 120.0 . . ?
C6_101 C4_10 H4_10 99.7 . . ?
C4_101 C4_10 H4_10 170.9 . . ?
C6_101 C5_10 C5_101 128.0(10) . . ?
C6_101 C5_10 C4_10 107.0(9) . . ?
C5_101 C5_10 C4_10 22.5(4) . . ?
C6_101 C5_10 C6_10 132.7(9) . . ?
C5_101 C5_10 C6_10 99.2(4) . . ?
C4_10 C5_10 C6_10 120.0 . . ?
C6_101 C5_10 C1_101 67.7(7) . . ?
C5_101 C5_10 C1_101 163.8(6) . . ?
C4_10 C5_10 C1_101 173.1(4) . . ?
C6_10 C5_10 C1_101 65.0(3) . . ?
C6_101 C5_10 C4_101 175.8(11) . . ?
C5_101 C5_10 C4_101 49.6(3) . . ?
C4_10 C5_10 C4_101 71.0(2) . . ?
C6_10 C5_10 C4_101 49.7(2) . . ?
C1_101 C5_10 C4_101 114.5(4) . . ?
C6_101 C5_10 H5_10 13.7 . . ?
C5_101 C5_10 H5_10 139.8 . . ?
C4_10 C5_10 H5_10 120.0 . . ?
C6_10 C5_10 H5_10 120.0 . . ?
C1_101 C5_10 H5_10 55.3 . . ?
C4_101 C5_10 H5_10 166.3 . . ?
C3_101 C6_10 C2_101 86.8(5) . . ?
C3_101 C6_10 C5_10 150.0(5) . . ?
C2_101 C6_10 C5_10 121.4(5) . . ?
C3_101 C6_10 C1_10 33.6(5) . . ?
C2_101 C6_10 C1_10 118.6(5) . . ?
C5_10 C6_10 C1_10 120.0 . . ?
C3_101 C6_10 C4_101 70.0(4) . . ?
C2_101 C6_10 C4_101 156.0(6) . . ?
C5_10 C6_10 C4_101 80.7(3) . . ?
C1_10 C6_10 C4_101 40.7(3) . . ?
C3_101 C6_10 C1_101 146.9(6) . . ?
C2_101 C6_10 C1_101 60.6(3) . . ?
C5_10 C6_10 C1_101 61.0(4) . . ?
C1_10 C6_10 C1_101 175.1(4) . . ?
C4_101 C6_10 C1_101 141.3(5) . . ?
C3_101 C6_10 C5_101 119.7(5) . . ?
C2_101 C6_10 C5_101 151.7(5) . . ?
C5_10 C6_10 C5_101 30.8(3) . . ?
C1_10 C6_10 C5_101 89.5(3) . . ?
C4_101 C6_10 C5_101 49.9(2) . . ?
C1_101 C6_10 C5_101 91.7(3) . . ?
C3_101 C6_10 C6_101 163.0(6) . . ?
C2_101 C6_10 C6_101 107.6(4) . . ?
C5_10 C6_10 C6_101 13.9(3) . . ?
C1_10 C6_10 C6_101 133.8(3) . . ?
C4_101 C6_10 C6_101 94.5(3) . . ?
C1_101 C6_10 C6_101 47.03(17) . . ?
C5_101 C6_10 C6_101 44.73(16) . . ?
C3_101 C6_10 H6_10 88.1 . . ?
C2_101 C6_10 H6_10 1.6 . . ?
C5_10 C6_10 H6_10 120.0 . . ?
C1_10 C6_10 H6_10 120.0 . . ?
C4_101 C6_10 H6_10 156.9 . . ?
C1_101 C6_10 H6_10 59.3 . . ?
C5_101 C6_10 H6_10 150.1 . . ?
C6_101 C6_10 H6_10 106.1 . . ?
C2_101 C1_101 C6_101 120.0 . . ?
C2_101 C1_101 C5_10 96.1(2) . . ?
C6_101 C1_101 C5_10 23.9(2) . . ?
C2_101 C1_101 C6_10 42.1(2) . . ?
C6_101 C1_101 C6_10 78.0(2) . . ?
C5_10 C1_101 C6_10 54.1(2) . . ?
C2_101 C1_101 H1_101 120.0 . . ?
C6_101 C1_101 H1_101 120.0 . . ?
C5_10 C1_101 H1_101 143.9 . . ?
C6_10 C1_101 H1_101 161.8 . . ?
C6_10 C2_101 C1_101 77.2(3) . . ?
C6_10 C2_101 C3_101 43.0(3) . . ?
C1_101 C2_101 C3_101 120.0 . . ?
C6_10 C2_101 H2_101 162.2 . . ?
C1_101 C2_101 H2_101 120.0 . . ?
C3_101 C2_101 H2_101 120.0 . . ?
C1_10 C3_101 C6_10 105.1(7) . . ?
C1_10 C3_101 C2_101 150.5(6) . . ?
C6_10 C3_101 C2_101 50.2(4) . . ?
C1_10 C3_101 C4_101 42.6(5) . . ?
C6_10 C3_101 C4_101 70.1(4) . . ?
C2_101 C3_101 C4_101 120.0 . . ?
C1_10 C3_101 H3_101 82.2 . . ?
C6_10 C3_101 H3_101 168.7 . . ?
C2_101 C3_101 H3_101 120.0 . . ?
C4_101 C3_101 H3_101 120.0 . . ?
C1_10 C4_101 C2_10 83.4(5) . . ?
C1_10 C4_101 C5_101 146.0(5) . . ?
C2_10 C4_101 C5_101 118.3(6) . . ?
C1_10 C4_101 C3_101 33.9(4) . . ?
C2_10 C4_101 C3_101 117.1(6) . . ?
C5_101 C4_101 C3_101 120.0 . . ?
C1_10 C4_101 C6_10 69.6(4) . . ?
C2_10 C4_101 C6_10 147.6(8) . . ?
C5_101 C4_101 C6_10 80.2(3) . . ?
C3_101 C4_101 C6_10 39.9(3) . . ?
C1_10 C4_101 C3_10 138.4(6) . . ?
C2_10 C4_101 C3_10 58.5(3) . . ?
C5_101 C4_101 C3_10 60.6(4) . . ?
C3_101 C4_101 C3_10 167.2(5) . . ?
C6_10 C4_101 C3_10 137.0(5) . . ?
C1_10 C4_101 C5_10 117.7(5) . . ?
C2_10 C4_101 C5_10 144.0(6) . . ?
C5_101 C4_101 C5_10 30.6(2) . . ?
C3_101 C4_101 C5_10 89.4(2) . . ?
C6_10 C4_101 C5_10 49.66(19) . . ?
C3_10 C4_101 C5_10 90.1(4) . . ?
C1_10 C4_101 C4_10 153.0(7) . . ?
C2_10 C4_101 C4_10 103.9(5) . . ?
C5_101 C4_101 C4_10 14.4(3) . . ?
C3_101 C4_101 C4_10 133.4(3) . . ?
C6_10 C4_101 C4_10 93.5(3) . . ?
C3_10 C4_101 C4_10 46.2(2) . . ?
C5_10 C4_101 C4_10 44.28(17) . . ?
C1_10 C4_101 H4_101 90.0 . . ?
C2_10 C4_101 H4_101 21.7 . . ?
C5_101 C4_101 H4_101 120.0 . . ?
C3_101 C4_101 H4_101 120.0 . . ?
C6_10 C4_101 H4_101 159.5 . . ?
C3_10 C4_101 H4_101 61.1 . . ?
C5_10 C4_101 H4_101 150.6 . . ?
C4_10 C4_101 H4_101 106.3 . . ?
C4_10 C5_101 C5_10 123.8(11) . . ?
C4_10 C5_101 C6_101 105.0(9) . . ?
C5_10 C5_101 C6_101 20.2(4) . . ?
C4_10 C5_101 C4_101 132.7(9) . . ?
C5_10 C5_101 C4_101 99.9(4) . . ?
C6_101 C5_101 C4_101 120.0 . . ?
C4_10 C5_101 C3_10 66.4(6) . . ?
C5_10 C5_101 C3_10 159.1(9) . . ?
C6_101 C5_101 C3_10 165.4(5) . . ?
C4_101 C5_101 C3_10 66.5(4) . . ?
C4_10 C5_101 C6_10 162.1(12) . . ?
C5_10 C5_101 C6_10 50.0(3) . . ?
C6_101 C5_101 C6_10 70.2(2) . . ?
C4_101 C5_101 C6_10 49.9(2) . . ?
C3_10 C5_101 C6_10 114.1(5) . . ?
C4_10 C5_101 H5_101 20.5 . . ?
C5_10 C5_101 H5_101 140.1 . . ?
C6_101 C5_101 H5_101 120.0 . . ?
C4_101 C5_101 H5_101 120.0 . . ?
C3_10 C5_101 H5_101 55.4 . . ?
C6_10 C5_101 H5_101 169.5 . . ?
C5_10 C6_101 C5_101 31.8(7) . . ?
C5_10 C6_101 C1_101 88.3(7) . . ?
C5_101 C6_101 C1_101 120.0 . . ?
C5_10 C6_101 C4_10 52.6(7) . . ?
C5_101 C6_101 C4_10 21.6(3) . . ?
C1_101 C6_101 C4_10 140.6(3) . . ?
C5_10 C6_101 C6_10 33.3(6) . . ?
C5_101 C6_101 C6_10 65.09(19) . . ?
C1_101 C6_101 C6_10 54.98(19) . . ?
C4_10 C6_101 C6_10 85.8(3) . . ?
C5_10 C6_101 H6_101 151.6 . . ?
C5_101 C6_101 H6_101 120.0 . . ?
C1_101 C6_101 H6_101 120.0 . . ?
C4_10 C6_101 H6_101 99.0 . . ?
C6_10 C6_101 H6_101 174.3 . . ?
C2_14 C1_14 H1A_14 109.5 . . ?
C2_14 C1_14 H1B_14 109.5 . . ?
H1A_14 C1_14 H1B_14 109.5 . . ?
C2_14 C1_14 H1C_14 109.5 . . ?
H1A_14 C1_14 H1C_14 109.5 . . ?
H1B_14 C1_14 H1C_14 109.5 . . ?
C3_14 C2_14 C1_14 116.1(15) . . ?
C3_14 C2_14 H2A_14 108.3 . . ?
C1_14 C2_14 H2A_14 108.3 . . ?
C3_14 C2_14 H2AB_14 108.3 . . ?
C1_14 C2_14 H2AB_14 108.3 . . ?
H2A_14 C2_14 H2AB_14 107.4 . . ?
C2_14 C3_14 C4_14 114.7(14) . . ?
C2_14 C3_14 H3A_14 108.6 . . ?
C4_14 C3_14 H3A_14 108.6 . . ?
C2_14 C3_14 H3AB_14 108.6 . . ?
C4_14 C3_14 H3AB_14 108.6 . . ?
H3A_14 C3_14 H3AB_14 107.6 . . ?
C5_14 C4_14 C3_14 112.1(14) . . ?
C5_14 C4_14 H4A_14 109.2 . . ?
C3_14 C4_14 H4A_14 109.2 . . ?
C5_14 C4_14 H4AB_14 109.2 . . ?
C3_14 C4_14 H4AB_14 109.2 . . ?
H4A_14 C4_14 H4AB_14 107.9 . . ?
C6_14 C5_14 C4_14 121.5(17) . . ?
C6_14 C5_14 H5A_14 107.0 . . ?
C4_14 C5_14 H5A_14 107.0 . . ?
C6_14 C5_14 H5AB_14 107.0 . . ?
C4_14 C5_14 H5AB_14 107.0 . . ?
H5A_14 C5_14 H5AB_14 106.7 . . ?
C5_14 C6_14 H6A_14 109.5 . . ?
C5_14 C6_14 H6B_14 109.5 . . ?
H6A_14 C6_14 H6B_14 109.5 . . ?
C5_14 C6_14 H6C_14 109.5 . . ?
H6A_14 C6_14 H6C_14 109.5 . . ?
H6B_14 C6_14 H6C_14 109.5 . . ?
N5_11 C4_111 N4_11 108.85(15) . . ?
N5_11 C4_111 B1_8 127.11(15) . . ?
N4_11 C4_111 B1_8 124.01(16) . . ?
N4_11 C5_111 C6_111 103.15(14) . . ?
N4_11 C5_111 H5A_111 111.1 . . ?
C6_111 C5_111 H5A_111 111.1 . . ?
N4_11 C5_111 H5AB_111 111.1 . . ?
C6_111 C5_111 H5AB_111 111.1 . . ?
H5A_111 C5_111 H5AB_111 109.1 . . ?
N5_11 C6_111 C5_111 102.38(15) . . ?
N5_11 C6_111 H6A_111 111.3 . . ?
C5_111 C6_111 H6A_111 111.3 . . ?
N5_11 C6_111 H6AB_111 111.3 . . ?
C5_111 C6_111 H6AB_111 111.3 . . ?
H6A_111 C6_111 H6AB_111 109.2 . . ?
N4_5 C4_51 N5_5 109.09(17) . . ?
N4_5 C4_51 B1_3 123.77(16) . . ?
N5_5 C4_51 B1_3 126.88(17) . . ?
N4_5 C5_51 C6_51 103.15(16) . . ?
N4_5 C5_51 H5A_51 111.1 . . ?
C6_51 C5_51 H5A_51 111.1 . . ?
N4_5 C5_51 H5AB_51 111.1 . . ?
C6_51 C5_51 H5AB_51 111.1 . . ?
H5A_51 C5_51 H5AB_51 109.1 . . ?
N5_5 C6_51 C5_51 103.07(15) . . ?
N5_5 C6_51 H6A_51 111.2 . . ?
C5_51 C6_51 H6A_51 111.2 . . ?
N5_5 C6_51 H6AB_51 111.2 . . ?
C5_51 C6_51 H6AB_51 111.2 . . ?
H6A_51 C6_51 H6AB_51 109.1 . . ?

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
C14_1 C1_1 C2_1 C3_1 168.09(18) . . . . ?
B1_3 C1_1 C2_1 C3_1 -17.5(3) . . . . ?
C14_1 C1_1 C2_1 C11_1 -9.9(3) . . . . ?
B1_3 C1_1 C2_1 C11_1 164.60(17) . . . . ?
C1_1 C2_1 C3_1 C4_1 177.23(17) . . . . ?
C11_1 C2_1 C3_1 C4_1 -4.8(3) . . . . ?
C1_1 C2_1 C3_1 B2_3 -7.2(3) . . . . ?
C11_1 C2_1 C3_1 B2_3 170.75(17) . . . . ?
C2_1 C3_1 C4_1 C5_1 -176.27(18) . . . . ?
B2_3 C3_1 C4_1 C5_1 8.4(3) . . . . ?
C2_1 C3_1 C4_1 C9_1 1.8(3) . . . . ?
B2_3 C3_1 C4_1 C9_1 -173.54(17) . . . . ?
C3_1 C4_1 C5_1 C6_1 179.49(19) . . . . ?
C9_1 C4_1 C5_1 C6_1 1.4(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 -0.3(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 -0.7(3) . . . . ?
C6_1 C7_1 C8_1 C9_1 0.6(3) . . . . ?
C7_1 C8_1 C9_1 C10_1 179.4(2) . . . . ?
C7_1 C8_1 C9_1 C4_1 0.5(3) . . . . ?
C3_1 C4_1 C9_1 C10_1 1.5(3) . . . . ?
C5_1 C4_1 C9_1 C10_1 179.65(18) . . . . ?
C3_1 C4_1 C9_1 C8_1 -179.60(18) . . . . ?
C5_1 C4_1 C9_1 C8_1 -1.4(3) . . . . ?
C8_1 C9_1 C10_1 C11_1 179.46(19) . . . . ?
C4_1 C9_1 C10_1 C11_1 -1.6(3) . . . . ?
C9_1 C10_1 C11_1 C12_1 176.2(2) . . . . ?
C9_1 C10_1 C11_1 C2_1 -1.4(3) . . . . ?
C3_1 C2_1 C11_1 C10_1 4.7(3) . . . . ?
C1_1 C2_1 C11_1 C10_1 -177.29(18) . . . . ?
C3_1 C2_1 C11_1 C12_1 -172.91(18) . . . . ?
C1_1 C2_1 C11_1 C12_1 5.1(3) . . . . ?
C10_1 C11_1 C12_1 C13_1 -175.2(2) . . . . ?
C2_1 C11_1 C12_1 C13_1 2.4(3) . . . . ?
C11_1 C12_1 C13_1 C14_1 -5.0(3) . . . . ?
C2_1 C1_1 C14_1 C13_1 7.6(3) . . . . ?
B1_3 C1_1 C14_1 C13_1 -167.02(18) . . . . ?
C12_1 C13_1 C14_1 C1_1 -0.1(3) . . . . ?
C14_2 C1_2 C2_2 C3_2 178.42(17) . . . . ?
B2_3 C1_2 C2_2 C3_2 2.2(3) . . . . ?
C14_2 C1_2 C2_2 C7_2 -2.4(3) . . . . ?
B2_3 C1_2 C2_2 C7_2 -178.62(17) . . . . ?
C1_2 C2_2 C3_2 C4_2 178.72(18) . . . . ?
C7_2 C2_2 C3_2 C4_2 -0.5(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.5(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 1.0(3) . . . . ?
C4_2 C5_2 C6_2 C7_2 -0.4(3) . . . . ?
C5_2 C6_2 C7_2 C8_2 -179.55(18) . . . . ?
C5_2 C6_2 C7_2 C2_2 -0.7(3) . . . . ?
C1_2 C2_2 C7_2 C8_2 0.8(3) . . . . ?
C3_2 C2_2 C7_2 C8_2 180.00(17) . . . . ?
C1_2 C2_2 C7_2 C6_2 -178.14(17) . . . . ?
C3_2 C2_2 C7_2 C6_2 1.1(3) . . . . ?
C6_2 C7_2 C8_2 C9_2 -179.99(18) . . . . ?
C2_2 C7_2 C8_2 C9_2 1.2(3) . . . . ?
C7_2 C8_2 C9_2 C10_2 179.62(18) . . . . ?
C7_2 C8_2 C9_2 C14_2 -1.4(3) . . . . ?
C8_2 C9_2 C10_2 C11_2 -178.95(18) . . . . ?
C14_2 C9_2 C10_2 C11_2 2.1(3) . . . . ?
C9_2 C10_2 C11_2 C12_2 -0.2(3) . . . . ?
C10_2 C11_2 C12_2 C13_2 -1.3(3) . . . . ?
C11_2 C12_2 C13_2 C14_2 0.8(3) . . . . ?
C2_2 C1_2 C14_2 C9_2 2.1(3) . . . . ?
B2_3 C1_2 C14_2 C9_2 178.68(16) . . . . ?
C2_2 C1_2 C14_2 C13_2 -176.59(16) . . . . ?
B2_3 C1_2 C14_2 C13_2 0.0(3) . . . . ?
C8_2 C9_2 C14_2 C1_2 -0.3(3) . . . . ?
C10_2 C9_2 C14_2 C1_2 178.72(17) . . . . ?
C8_2 C9_2 C14_2 C13_2 178.47(16) . . . . ?
C10_2 C9_2 C14_2 C13_2 -2.5(3) . . . . ?
C12_2 C13_2 C14_2 C1_2 179.91(17) . . . . ?
C12_2 C13_2 C14_2 C9_2 1.1(3) . . . . ?
C14_1 C1_1 B1_3 N1_4 -164.12(17) . . . . ?
C2_1 C1_1 B1_3 N1_4 21.5(2) . . . . ?
C14_1 C1_1 B1_3 C4_51 72.6(2) . . . . ?
C2_1 C1_1 B1_3 C4_51 -101.8(2) . . . . ?
C2_1 C3_1 B2_3 N1_4 26.6(3) . . . . ?
C4_1 C3_1 B2_3 N1_4 -158.08(17) . . . . ?
C2_1 C3_1 B2_3 C1_2 -143.59(18) . . . . ?
C4_1 C3_1 B2_3 C1_2 31.8(3) . . . . ?
C14_2 C1_2 B2_3 N1_4 -92.1(2) . . . . ?
C2_2 C1_2 B2_3 N1_4 84.2(2) . . . . ?
C14_2 C1_2 B2_3 C3_1 78.1(2) . . . . ?
C2_2 C1_2 B2_3 C3_1 -105.6(2) . . . . ?
C3_1 B2_3 N1_4 N2_4 170.02(15) . . . . ?
C1_2 B2_3 N1_4 N2_4 -19.1(2) . . . . ?
C3_1 B2_3 N1_4 B1_3 -21.4(3) . . . . ?
C1_2 B2_3 N1_4 B1_3 149.43(16) . . . . ?
C1_1 B1_3 N1_4 N2_4 166.17(15) . . . . ?
C4_51 B1_3 N1_4 N2_4 -70.2(2) . . . . ?
C1_1 B1_3 N1_4 B2_3 -1.2(2) . . . . ?
C4_51 B1_3 N1_4 B2_3 122.39(18) . . . . ?
B2_3 N1_4 N2_4 N3_4 -177.94(15) . . . . ?
B1_3 N1_4 N2_4 N3_4 13.4(2) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.8(3) . . . . ?
N3_4 C1_4 C2_4 C3_4 177.31(17) . . . . ?
N1_4 N2_4 N3_4 C1_4 174.67(14) . . . . ?
C2_4 C1_4 N3_4 N2_4 147.57(17) . . . . ?
C6_4 C1_4 N3_4 N2_4 -36.0(2) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.3(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.5(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 -0.1(3) . . . . ?
N3_4 C1_4 C6_4 C5_4 -176.42(17) . . . . ?
C5_4 C4_4 C3_4 C2_4 0.5(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 -1.0(3) . . . . ?
C9_5 C4_5 N4_5 C4_51 -93.9(2) . . . . ?
C5_5 C4_5 N4_5 C4_51 91.0(2) . . . . ?
C9_5 C4_5 N4_5 C5_51 94.3(2) . . . . ?
C5_5 C4_5 N4_5 C5_51 -80.9(2) . . . . ?
C9_5 C4_5 C5_5 C6_5 4.3(3) . . . . ?
N4_5 C4_5 C5_5 C6_5 179.35(18) . . . . ?
C9_5 C4_5 C5_5 C11_5 -174.8(2) . . . . ?
N4_5 C4_5 C5_5 C11_5 0.3(3) . . . . ?
C4_5 C5_5 C6_5 C7_5 -2.1(3) . . . . ?
C11_5 C5_5 C6_5 C7_5 177.0(2) . . . . ?
C5_5 C6_5 C7_5 C8_5 -0.8(3) . . . . ?
C5_5 C6_5 C7_5 C12_5 -179.4(2) . . . . ?
C6_5 C7_5 C8_5 C9_5 1.5(3) . . . . ?
C12_5 C7_5 C8_5 C9_5 -179.81(19) . . . . ?
C7_5 C8_5 C9_5 C4_5 0.6(3) . . . . ?
C7_5 C8_5 C9_5 C10_5 -179.80(19) . . . . ?
C5_5 C4_5 C9_5 C8_5 -3.6(3) . . . . ?
N4_5 C4_5 C9_5 C8_5 -178.57(17) . . . . ?
C5_5 C4_5 C9_5 C10_5 176.83(19) . . . . ?
N4_5 C4_5 C9_5 C10_5 1.8(3) . . . . ?
C4_51 N5_5 C13_5 C14_5 118.7(2) . . . . ?
C6_51 N5_5 C13_5 C14_5 -77.2(2) . . . . ?
C4_51 N5_5 C13_5 C18_5 -69.1(3) . . . . ?
C6_51 N5_5 C13_5 C18_5 95.0(2) . . . . ?
C18_5 C13_5 C14_5 C15_5 4.7(3) . . . . ?
N5_5 C13_5 C14_5 C15_5 176.80(17) . . . . ?
C18_5 C13_5 C14_5 C20_5 -171.59(18) . . . . ?
N5_5 C13_5 C14_5 C20_5 0.5(3) . . . . ?
C13_5 C14_5 C15_5 C16_5 -0.7(3) . . . . ?
C20_5 C14_5 C15_5 C16_5 175.65(19) . . . . ?
C14_5 C15_5 C16_5 C17_5 -2.6(3) . . . . ?
C14_5 C15_5 C16_5 C21_5 178.3(2) . . . . ?
C15_5 C16_5 C17_5 C18_5 1.9(3) . . . . ?
C21_5 C16_5 C17_5 C18_5 -179.0(2) . . . . ?
C16_5 C17_5 C18_5 C13_5 2.0(3) . . . . ?
C16_5 C17_5 C18_5 C19_5 -174.60(19) . . . . ?
C14_5 C13_5 C18_5 C17_5 -5.3(3) . . . . ?
N5_5 C13_5 C18_5 C17_5 -177.40(17) . . . . ?
C14_5 C13_5 C18_5 C19_5 171.14(18) . . . . ?
N5_5 C13_5 C18_5 C19_5 -0.9(3) . . . . ?
C14_6 C1_6 C2_6 C3_6 -168.32(18) . . . . ?
B1_8 C1_6 C2_6 C3_6 16.2(3) . . . . ?
C14_6 C1_6 C2_6 C11_6 8.7(3) . . . . ?
B1_8 C1_6 C2_6 C11_6 -166.87(17) . . . . ?
C11_6 C2_6 C3_6 C4_6 2.6(3) . . . . ?
C1_6 C2_6 C3_6 C4_6 179.57(17) . . . . ?
C11_6 C2_6 C3_6 B2_8 -168.93(17) . . . . ?
C1_6 C2_6 C3_6 B2_8 8.0(3) . . . . ?
C2_6 C3_6 C4_6 C5_6 176.15(17) . . . . ?
B2_8 C3_6 C4_6 C5_6 -12.9(3) . . . . ?
C2_6 C3_6 C4_6 C9_6 -2.6(3) . . . . ?
B2_8 C3_6 C4_6 C9_6 168.41(17) . . . . ?
C3_6 C4_6 C5_6 C6_6 176.42(19) . . . . ?
C9_6 C4_6 C5_6 C6_6 -4.8(3) . . . . ?
C4_6 C5_6 C6_6 C7_6 -0.1(3) . . . . ?
C5_6 C6_6 C7_6 C8_6 3.3(3) . . . . ?
C6_6 C7_6 C8_6 C9_6 -1.4(3) . . . . ?
C7_6 C8_6 C9_6 C10_6 179.7(2) . . . . ?
C7_6 C8_6 C9_6 C4_6 -3.6(3) . . . . ?
C5_6 C4_6 C9_6 C10_6 -176.76(18) . . . . ?
C3_6 C4_6 C9_6 C10_6 2.1(3) . . . . ?
C5_6 C4_6 C9_6 C8_6 6.6(3) . . . . ?
C3_6 C4_6 C9_6 C8_6 -174.63(18) . . . . ?
C8_6 C9_6 C10_6 C11_6 175.07(19) . . . . ?
C4_6 C9_6 C10_6 C11_6 -1.6(3) . . . . ?
C9_6 C10_6 C11_6 C12_6 -173.58(19) . . . . ?
C9_6 C10_6 C11_6 C2_6 1.6(3) . . . . ?
C3_6 C2_6 C11_6 C10_6 -2.2(3) . . . . ?
C1_6 C2_6 C11_6 C10_6 -179.14(18) . . . . ?
C3_6 C2_6 C11_6 C12_6 173.11(18) . . . . ?
C1_6 C2_6 C11_6 C12_6 -3.9(3) . . . . ?
C10_6 C11_6 C12_6 C13_6 172.3(2) . . . . ?
C2_6 C11_6 C12_6 C13_6 -2.9(3) . . . . ?
C11_6 C12_6 C13_6 C14_6 4.7(3) . . . . ?
C2_6 C1_6 C14_6 C13_6 -7.2(3) . . . . ?
B1_8 C1_6 C14_6 C13_6 168.49(19) . . . . ?
C12_6 C13_6 C14_6 C1_6 0.5(3) . . . . ?
C14_7 C1_7 C2_7 C3_7 174.80(16) . . . . ?
B2_8 C1_7 C2_7 C3_7 -3.8(2) . . . . ?
C14_7 C1_7 C2_7 C7_7 -3.2(2) . . . . ?
B2_8 C1_7 C2_7 C7_7 178.22(16) . . . . ?
C1_7 C2_7 C3_7 C4_7 -178.65(17) . . . . ?
C7_7 C2_7 C3_7 C4_7 -0.6(3) . . . . ?
C2_7 C3_7 C4_7 C5_7 -0.8(3) . . . . ?
C3_7 C4_7 C5_7 C6_7 1.1(3) . . . . ?
C4_7 C5_7 C6_7 C7_7 0.0(3) . . . . ?
C5_7 C6_7 C7_7 C8_7 177.79(19) . . . . ?
C5_7 C6_7 C7_7 C2_7 -1.4(3) . . . . ?
C1_7 C2_7 C7_7 C8_7 0.5(3) . . . . ?
C3_7 C2_7 C7_7 C8_7 -177.57(16) . . . . ?
C1_7 C2_7 C7_7 C6_7 179.71(16) . . . . ?
C3_7 C2_7 C7_7 C6_7 1.6(2) . . . . ?
C6_7 C7_7 C8_7 C9_7 -177.22(18) . . . . ?
C2_7 C7_7 C8_7 C9_7 1.9(3) . . . . ?
C7_7 C8_7 C9_7 C10_7 177.46(18) . . . . ?
C7_7 C8_7 C9_7 C14_7 -1.6(3) . . . . ?
C8_7 C9_7 C10_7 C11_7 -178.5(2) . . . . ?
C14_7 C9_7 C10_7 C11_7 0.6(3) . . . . ?
C9_7 C10_7 C11_7 C12_7 0.1(3) . . . . ?
C10_7 C11_7 C12_7 C13_7 -0.8(3) . . . . ?
C11_7 C12_7 C13_7 C14_7 1.0(3) . . . . ?
C2_7 C1_7 C14_7 C13_7 -176.31(17) . . . . ?
B2_8 C1_7 C14_7 C13_7 2.1(3) . . . . ?
C2_7 C1_7 C14_7 C9_7 3.6(3) . . . . ?
B2_8 C1_7 C14_7 C9_7 -178.05(17) . . . . ?
C12_7 C13_7 C14_7 C1_7 179.55(19) . . . . ?
C12_7 C13_7 C14_7 C9_7 -0.3(3) . . . . ?
C8_7 C9_7 C14_7 C1_7 -1.2(3) . . . . ?
C10_7 C9_7 C14_7 C1_7 179.70(17) . . . . ?
C8_7 C9_7 C14_7 C13_7 178.68(17) . . . . ?
C10_7 C9_7 C14_7 C13_7 -0.4(3) . . . . ?
C14_6 C1_6 B1_8 N1_8 163.93(17) . . . . ?
C2_6 C1_6 B1_8 N1_8 -20.6(2) . . . . ?
C14_6 C1_6 B1_8 C4_111 -71.6(2) . . . . ?
C2_6 C1_6 B1_8 C4_111 103.86(19) . . . . ?
C1_6 B1_8 N1_8 N2_8 -163.69(15) . . . . ?
C4_111 B1_8 N1_8 N2_8 73.6(2) . . . . ?
C1_6 B1_8 N1_8 B2_8 0.9(2) . . . . ?
C4_111 B1_8 N1_8 B2_8 -121.82(18) . . . . ?
N2_8 N1_8 B2_8 C3_6 -172.32(15) . . . . ?
B1_8 N1_8 B2_8 C3_6 21.7(3) . . . . ?
N2_8 N1_8 B2_8 C1_7 19.6(2) . . . . ?
B1_8 N1_8 B2_8 C1_7 -146.42(17) . . . . ?
C2_6 C3_6 B2_8 N1_8 -27.1(3) . . . . ?
C4_6 C3_6 B2_8 N1_8 161.76(17) . . . . ?
C2_6 C3_6 B2_8 C1_7 140.51(18) . . . . ?
C4_6 C3_6 B2_8 C1_7 -30.6(3) . . . . ?
C14_7 C1_7 B2_8 N1_8 -84.9(2) . . . . ?
C2_7 C1_7 B2_8 N1_8 93.5(2) . . . . ?
C14_7 C1_7 B2_8 C3_6 107.3(2) . . . . ?
C2_7 C1_7 B2_8 C3_6 -74.3(2) . . . . ?
C6_8 C1_8 C2_8 C3_8 0.1(3) . . . . ?
N3_8 C1_8 C2_8 C3_8 176.95(19) . . . . ?
C6_8 C1_8 N3_8 N2_8 -151.50(19) . . . . ?
C2_8 C1_8 N3_8 N2_8 31.6(2) . . . . ?
C3_8 C4_8 C5_8 C6_8 -0.2(4) . . . . ?
C2_8 C1_8 C6_8 C5_8 -1.1(3) . . . . ?
N3_8 C1_8 C6_8 C5_8 -178.2(2) . . . . ?
C4_8 C5_8 C6_8 C1_8 1.2(4) . . . . ?
C1_8 C2_8 C3_8 C4_8 0.9(3) . . . . ?
C5_8 C4_8 C3_8 C2_8 -0.8(4) . . . . ?
C1_8 N3_8 N2_8 N1_8 -175.68(14) . . . . ?
B2_8 N1_8 N2_8 N3_8 178.16(16) . . . . ?
B1_8 N1_8 N2_8 N3_8 -15.8(2) . . . . ?
C5_11 C4_11 N4_11 C4_111 87.5(2) . . . . ?
C9_11 C4_11 N4_11 C4_111 -97.4(2) . . . . ?
C5_11 C4_11 N4_11 C5_111 -95.5(2) . . . . ?
C9_11 C4_11 N4_11 C5_111 79.5(2) . . . . ?
C9_11 C4_11 C5_11 C6_11 2.5(3) . . . . ?
N4_11 C4_11 C5_11 C6_11 177.28(16) . . . . ?
C9_11 C4_11 C5_11 C11_11 -177.70(18) . . . . ?
N4_11 C4_11 C5_11 C11_11 -2.9(3) . . . . ?
C4_11 C5_11 C6_11 C7_11 -0.7(3) . . . . ?
C11_11 C5_11 C6_11 C7_11 179.44(19) . . . . ?
C5_11 C6_11 C7_11 C8_11 -0.4(3) . . . . ?
C5_11 C6_11 C7_11 C12_11 -179.7(2) . . . . ?
C6_11 C7_11 C8_11 C9_11 -0.2(3) . . . . ?
C12_11 C7_11 C8_11 C9_11 179.07(19) . . . . ?
C7_11 C8_11 C9_11 C4_11 1.9(3) . . . . ?
C7_11 C8_11 C9_11 C10_11 -177.39(18) . . . . ?
C5_11 C4_11 C9_11 C8_11 -3.0(3) . . . . ?
N4_11 C4_11 C9_11 C8_11 -177.93(16) . . . . ?
C5_11 C4_11 C9_11 C10_11 176.23(17) . . . . ?
N4_11 C4_11 C9_11 C10_11 1.3(3) . . . . ?
C4_111 N5_11 C13_12 C14_13 72(2) . . . . ?
C13_13 N5_11 C13_12 C14_13 -173(22) . . . . ?
C6_111 N5_11 C13_12 C14_13 -88(2) . . . . ?
C4_111 N5_11 C13_12 C18_12 -114.2(12) . . . . ?
C13_13 N5_11 C13_12 C18_12 1(19) . . . . ?
C6_111 N5_11 C13_12 C18_12 86.1(14) . . . . ?
C4_111 N5_11 C13_12 C14_12 73.7(15) . . . . ?
C13_13 N5_11 C13_12 C14_12 -171(21) . . . . ?
C6_111 N5_11 C13_12 C14_12 -85.9(13) . . . . ?
C4_111 N5_11 C13_12 C18_13 -114.4(12) . . . . ?
C13_13 N5_11 C13_12 C18_13 1(19) . . . . ?
C6_111 N5_11 C13_12 C18_13 86.0(14) . . . . ?
C14_13 C13_12 C14_12 C21_13 167(5) . . . . ?
C18_12 C13_12 C14_12 C21_13 -176.1(13) . . . . ?
N5_11 C13_12 C14_12 C21_13 -4(2) . . . . ?
C18_13 C13_12 C14_12 C21_13 -174.3(17) . . . . ?
C14_13 C13_12 C14_12 C15_12 -11(4) . . . . ?
C18_12 C13_12 C14_12 C15_12 6.1(18) . . . . ?
N5_11 C13_12 C14_12 C15_12 178.1(10) . . . . ?
C18_13 C13_12 C14_12 C15_12 8(2) . . . . ?
C14_13 C13_12 C14_12 C21_12 173(5) . . . . ?
C18_12 C13_12 C14_12 C21_12 -170.1(11) . . . . ?
N5_11 C13_12 C14_12 C21_12 1.9(18) . . . . ?
C18_13 C13_12 C14_12 C21_12 -168.3(15) . . . . ?
C14_13 C13_12 C14_12 C13_13 -25(35) . . . . ?
C18_12 C13_12 C14_12 C13_13 -8(35) . . . . ?
N5_11 C13_12 C14_12 C13_13 163(37) . . . . ?
C18_13 C13_12 C14_12 C13_13 -7(34) . . . . ?
C14_13 C13_12 C14_12 C15_13 -8(4) . . . . ?
C18_12 C13_12 C14_12 C15_13 9.0(16) . . . . ?
N5_11 C13_12 C14_12 C15_13 -179.1(13) . . . . ?
C18_13 C13_12 C14_12 C15_13 11(2) . . . . ?
C21_13 C14_12 C15_12 C14_13 -166(5) . . . . ?
C13_12 C14_12 C15_12 C14_13 12(5) . . . . ?
C21_12 C14_12 C15_12 C14_13 -172(5) . . . . ?
C13_13 C14_12 C15_12 C14_13 13(4) . . . . ?
C15_13 C14_12 C15_12 C14_13 1(5) . . . . ?
C21_13 C14_12 C15_12 C16_12 179.5(8) . . . . ?
C13_12 C14_12 C15_12 C16_12 -2.3(12) . . . . ?
C21_12 C14_12 C15_12 C16_12 174.0(6) . . . . ?
C13_13 C14_12 C15_12 C16_12 -1.5(15) . . . . ?
C15_13 C14_12 C15_12 C16_12 -13.3(17) . . . . ?
C21_13 C14_12 C15_12 C16_13 -178.5(9) . . . . ?
C13_12 C14_12 C15_12 C16_13 -0.2(12) . . . . ?
C21_12 C14_12 C15_12 C16_13 176.1(6) . . . . ?
C13_13 C14_12 C15_12 C16_13 0.5(14) . . . . ?
C15_13 C14_12 C15_12 C16_13 -11.3(17) . . . . ?
C14_13 C15_12 C16_12 C15_13 53(6) . . . . ?
C14_12 C15_12 C16_12 C15_13 56(6) . . . . ?
C16_13 C15_12 C16_12 C15_13 43(6) . . . . ?
C14_13 C15_12 C16_12 C17_12 -4.8(9) . . . . ?
C14_12 C15_12 C16_12 C17_12 -1.9(8) . . . . ?
C16_13 C15_12 C16_12 C17_12 -15(3) . . . . ?
C14_13 C15_12 C16_12 C20_12 175.4(8) . . . . ?
C14_12 C15_12 C16_12 C20_12 178.2(5) . . . . ?
C16_13 C15_12 C16_12 C20_12 165(3) . . . . ?
C14_13 C15_12 C16_12 C20_13 169.0(10) . . . . ?
C14_12 C15_12 C16_12 C20_13 171.9(8) . . . . ?
C16_13 C15_12 C16_12 C20_13 159(4) . . . . ?
C14_13 C15_12 C16_12 C17_13 -4.9(9) . . . . ?
C14_12 C15_12 C16_12 C17_13 -2.1(8) . . . . ?
C16_13 C15_12 C16_12 C17_13 -15(3) . . . . ?
C15_13 C16_12 C17_12 C16_13 158(3) . . . . ?
C15_12 C16_12 C17_12 C16_13 164(3) . . . . ?
C20_12 C16_12 C17_12 C16_13 -16(3) . . . . ?
C20_13 C16_12 C17_12 C16_13 -12(3) . . . . ?
C17_13 C16_12 C17_12 C16_13 -22(20) . . . . ?
C15_13 C16_12 C17_12 C18_12 -3.9(10) . . . . ?
C15_12 C16_12 C17_12 C18_12 2.4(8) . . . . ?
C20_12 C16_12 C17_12 C18_12 -177.7(5) . . . . ?
C20_13 C16_12 C17_12 C18_12 -174.0(6) . . . . ?
C17_13 C16_12 C17_12 C18_12 176(100) . . . . ?
C15_13 C16_12 C17_12 C18_13 -4.7(12) . . . . ?
C15_12 C16_12 C17_12 C18_13 1.6(10) . . . . ?
C20_12 C16_12 C17_12 C18_13 -178.6(8) . . . . ?
C20_13 C16_12 C17_12 C18_13 -174.9(9) . . . . ?
C17_13 C16_12 C17_12 C18_13 175(100) . . . . ?
C15_12 C16_12 C17_12 C15_13 6.3(8) . . . . ?
C20_12 C16_12 C17_12 C15_13 -173.9(10) . . . . ?
C20_13 C16_12 C17_12 C15_13 -170.1(10) . . . . ?
C17_13 C16_12 C17_12 C15_13 180(100) . . . . ?
C14_13 C13_12 C18_12 C13_13 172(47) . . . . ?
C14_12 C13_12 C18_12 C13_13 169(47) . . . . ?
N5_11 C13_12 C18_12 C13_13 -3(45) . . . . ?
C18_13 C13_12 C18_12 C13_13 -2(45) . . . . ?
C14_13 C13_12 C18_12 C17_13 -2(2) . . . . ?
C14_12 C13_12 C18_12 C17_13 -6(2) . . . . ?
N5_11 C13_12 C18_12 C17_13 -177.7(13) . . . . ?
C18_13 C13_12 C18_12 C17_13 -177(6) . . . . ?
C14_13 C13_12 C18_12 C17_12 -2.1(18) . . . . ?
C14_12 C13_12 C18_12 C17_12 -5.7(18) . . . . ?
N5_11 C13_12 C18_12 C17_12 -177.4(11) . . . . ?
C18_13 C13_12 C18_12 C17_12 -176(6) . . . . ?
C14_13 C13_12 C18_12 C19_12 176.0(12) . . . . ?
C14_12 C13_12 C18_12 C19_12 172.4(11) . . . . ?
N5_11 C13_12 C18_12 C19_12 0.7(19) . . . . ?
C18_13 C13_12 C18_12 C19_12 2(5) . . . . ?
C14_13 C13_12 C18_12 C19_13 173.6(14) . . . . ?
C14_12 C13_12 C18_12 C19_13 170.1(13) . . . . ?
N5_11 C13_12 C18_12 C19_13 -1.6(17) . . . . ?
C18_13 C13_12 C18_12 C19_13 -1(5) . . . . ?
C16_13 C17_12 C18_12 C13_13 -5(2) . . . . ?
C16_12 C17_12 C18_12 C13_13 1.0(18) . . . . ?
C18_13 C17_12 C18_12 C13_13 176(7) . . . . ?
C15_13 C17_12 C18_12 C13_13 -0.7(16) . . . . ?
C16_13 C17_12 C18_12 C17_13 174(3) . . . . ?
C16_12 C17_12 C18_12 C17_13 -180(2) . . . . ?
C18_13 C17_12 C18_12 C17_13 -5(6) . . . . ?
C15_13 C17_12 C18_12 C17_13 179(2) . . . . ?
C16_13 C17_12 C18_12 C13_12 -5.0(16) . . . . ?
C16_12 C17_12 C18_12 C13_12 1.3(12) . . . . ?
C18_13 C17_12 C18_12 C13_12 176(6) . . . . ?
C15_13 C17_12 C18_12 C13_12 -0.5(11) . . . . ?
C16_13 C17_12 C18_12 C19_12 176.9(10) . . . . ?
C16_12 C17_12 C18_12 C19_12 -176.9(6) . . . . ?
C18_13 C17_12 C18_12 C19_12 -2(6) . . . . ?
C15_13 C17_12 C18_12 C19_12 -178.6(6) . . . . ?
C16_13 C17_12 C18_12 C19_13 179.8(12) . . . . ?
C16_12 C17_12 C18_12 C19_13 -174.0(8) . . . . ?
C18_13 C17_12 C18_12 C19_13 1(5) . . . . ?
C15_13 C17_12 C18_12 C19_13 -175.7(9) . . . . ?
C13_13 C18_12 C19_12 C18_13 -15(44) . . . . ?
C17_13 C18_12 C19_12 C18_13 164(45) . . . . ?
C13_12 C18_12 C19_12 C18_13 -15(45) . . . . ?
C17_12 C18_12 C19_12 C18_13 163(45) . . . . ?
C19_13 C18_12 C19_12 C18_13 3(44) . . . . ?
C15_13 C16_12 C20_12 C20_13 -164.1(13) . . . . ?
C17_12 C16_12 C20_12 C20_13 9.1(10) . . . . ?
C15_12 C16_12 C20_12 C20_13 -171.1(10) . . . . ?
C17_13 C16_12 C20_12 C20_13 9.2(10) . . . . ?
C15_13 C16_12 C20_12 C16_13 -165(2) . . . . ?
C17_12 C16_12 C20_12 C16_13 8.1(13) . . . . ?
C15_12 C16_12 C20_12 C16_13 -172.0(18) . . . . ?
C20_13 C16_12 C20_12 C16_13 -1.0(15) . . . . ?
C17_13 C16_12 C20_12 C16_13 8.3(12) . . . . ?
C21_13 C14_12 C21_12 C14_13 14(22) . . . . ?
C15_12 C14_12 C21_12 C14_13 43(23) . . . . ?
C13_12 C14_12 C21_12 C14_13 -140(24) . . . . ?
C13_13 C14_12 C21_12 C14_13 -142(24) . . . . ?
C15_13 C14_12 C21_12 C14_13 41(23) . . . . ?
C17_13 C18_12 C13_13 C18_13 -176(7) . . . . ?
C13_12 C18_12 C13_13 C18_13 178(100) . . . . ?
C17_12 C18_12 C13_13 C18_13 -176(6) . . . . ?
C19_12 C18_12 C13_13 C18_13 2(5) . . . . ?
C19_13 C18_12 C13_13 C18_13 -1(5) . . . . ?
C17_13 C18_12 C13_13 C14_13 -2(3) . . . . ?
C13_12 C18_12 C13_13 C14_13 -7(44) . . . . ?
C17_12 C18_12 C13_13 C14_13 -2(3) . . . . ?
C19_12 C18_12 C13_13 C14_13 176.3(10) . . . . ?
C19_13 C18_12 C13_13 C14_13 174.1(11) . . . . ?
C17_13 C18_12 C13_13 N5_11 -177.7(12) . . . . ?
C13_12 C18_12 C13_13 N5_11 177(100) . . . . ?
C17_12 C18_12 C13_13 N5_11 -177.5(15) . . . . ?
C19_12 C18_12 C13_13 N5_11 0(3) . . . . ?
C19_13 C18_12 C13_13 N5_11 -2(3) . . . . ?
C17_13 C18_12 C13_13 C14_12 -5(4) . . . . ?
C13_12 C18_12 C13_13 C14_12 -10(44) . . . . ?
C17_12 C18_12 C13_13 C14_12 -5(3) . . . . ?
C19_12 C18_12 C13_13 C14_12 173.2(13) . . . . ?
C19_13 C18_12 C13_13 C14_12 170.9(15) . . . . ?
C4_111 N5_11 C13_13 C18_12 -110(2) . . . . ?
C13_12 N5_11 C13_13 C18_12 -178(100) . . . . ?
C6_111 N5_11 C13_13 C18_12 84(3) . . . . ?
C4_111 N5_11 C13_13 C18_13 -110.7(15) . . . . ?
C13_12 N5_11 C13_13 C18_13 -179(100) . . . . ?
C6_111 N5_11 C13_13 C18_13 83.3(17) . . . . ?
C4_111 N5_11 C13_13 C14_13 74(2) . . . . ?
C13_12 N5_11 C13_13 C14_13 6(18) . . . . ?
C6_111 N5_11 C13_13 C14_13 -92.1(17) . . . . ?
C4_111 N5_11 C13_13 C14_12 76.1(18) . . . . ?
C13_12 N5_11 C13_13 C14_12 8(19) . . . . ?
C6_111 N5_11 C13_13 C14_12 -89.9(15) . . . . ?
C21_13 C14_12 C13_13 C18_12 -176.3(14) . . . . ?
C15_12 C14_12 C13_13 C18_12 5(3) . . . . ?
C13_12 C14_12 C13_13 C18_12 171(38) . . . . ?
C21_12 C14_12 C13_13 C18_12 -170.3(15) . . . . ?
C15_13 C14_12 C13_13 C18_12 8(3) . . . . ?
C21_13 C14_12 C13_13 C18_13 -174.5(15) . . . . ?
C15_12 C14_12 C13_13 C18_13 7(3) . . . . ?
C13_12 C14_12 C13_13 C18_13 173(38) . . . . ?
C21_12 C14_12 C13_13 C18_13 -168.4(15) . . . . ?
C15_13 C14_12 C13_13 C18_13 10(3) . . . . ?
C21_13 C14_12 C13_13 C14_13 167(5) . . . . ?
C15_12 C14_12 C13_13 C14_13 -12(4) . . . . ?
C13_12 C14_12 C13_13 C14_13 154(36) . . . . ?
C21_12 C14_12 C13_13 C14_13 173(5) . . . . ?
C15_13 C14_12 C13_13 C14_13 -9(4) . . . . ?
C21_13 C14_12 C13_13 N5_11 -2(3) . . . . ?
C15_12 C14_12 C13_13 N5_11 178.9(10) . . . . ?
C13_12 C14_12 C13_13 N5_11 -15(34) . . . . ?
C21_12 C14_12 C13_13 N5_11 4(2) . . . . ?
C15_13 C14_12 C13_13 N5_11 -178.1(12) . . . . ?
C14_12 C15_12 C14_13 C13_12 -162(7) . . . . ?
C16_12 C15_12 C14_13 C13_12 5(3) . . . . ?
C16_13 C15_12 C14_13 C13_12 6(3) . . . . ?
C14_12 C15_12 C14_13 C13_13 -162(6) . . . . ?
C16_12 C15_12 C14_13 C13_13 5.0(19) . . . . ?
C16_13 C15_12 C14_13 C13_13 6.5(19) . . . . ?
C14_12 C15_12 C14_13 C15_13 -179(4) . . . . ?
C16_12 C15_12 C14_13 C15_13 -12.1(16) . . . . ?
C16_13 C15_12 C14_13 C15_13 -10.6(16) . . . . ?
C14_12 C15_12 C14_13 C21_13 11(4) . . . . ?
C16_12 C15_12 C14_13 C21_13 177.8(5) . . . . ?
C16_13 C15_12 C14_13 C21_13 179.3(5) . . . . ?
C14_12 C15_12 C14_13 C21_12 6(4) . . . . ?
C16_12 C15_12 C14_13 C21_12 173.5(6) . . . . ?
C16_13 C15_12 C14_13 C21_12 175.0(6) . . . . ?
C18_12 C13_12 C14_13 C15_12 -1(3) . . . . ?
C14_12 C13_12 C14_13 C15_12 164(6) . . . . ?
N5_11 C13_12 C14_13 C15_12 173.6(12) . . . . ?
C18_13 C13_12 C14_13 C15_12 0(3) . . . . ?
C18_12 C13_12 C14_13 C13_13 -5(28) . . . . ?
C14_12 C13_12 C14_13 C13_13 160(28) . . . . ?
N5_11 C13_12 C14_13 C13_13 170(31) . . . . ?
C18_13 C13_12 C14_13 C13_13 -4(27) . . . . ?
C18_12 C13_12 C14_13 C15_13 5(2) . . . . ?
C14_12 C13_12 C14_13 C15_13 170(5) . . . . ?
N5_11 C13_12 C14_13 C15_13 179.6(12) . . . . ?
C18_13 C13_12 C14_13 C15_13 6(3) . . . . ?
C18_12 C13_12 C14_13 C21_13 -173.5(9) . . . . ?
C14_12 C13_12 C14_13 C21_13 -9(4) . . . . ?
N5_11 C13_12 C14_13 C21_13 1(3) . . . . ?
C18_13 C13_12 C14_13 C21_13 -172.6(12) . . . . ?
C18_12 C13_12 C14_13 C21_12 -169.9(9) . . . . ?
C14_12 C13_12 C14_13 C21_12 -5(4) . . . . ?
N5_11 C13_12 C14_13 C21_12 5(3) . . . . ?
C18_13 C13_12 C14_13 C21_12 -168.9(13) . . . . ?
C18_12 C13_13 C14_13 C15_12 -2(3) . . . . ?
C18_13 C13_13 C14_13 C15_12 -1(3) . . . . ?
N5_11 C13_13 C14_13 C15_12 174.5(15) . . . . ?
C14_12 C13_13 C14_13 C15_12 163(5) . . . . ?
C18_12 C13_13 C14_13 C13_12 175(31) . . . . ?
C18_13 C13_13 C14_13 C13_12 176(31) . . . . ?
N5_11 C13_13 C14_13 C13_12 -9(27) . . . . ?
C14_12 C13_13 C14_13 C13_12 -20(29) . . . . ?
C18_12 C13_13 C14_13 C15_13 4(2) . . . . ?
C18_13 C13_13 C14_13 C15_13 5(2) . . . . ?
N5_11 C13_13 C14_13 C15_13 -179.6(14) . . . . ?
C14_12 C13_13 C14_13 C15_13 169(5) . . . . ?
C18_12 C13_13 C14_13 C21_13 -173.6(15) . . . . ?
C18_13 C13_13 C14_13 C21_13 -172.6(14) . . . . ?
N5_11 C13_13 C14_13 C21_13 3(2) . . . . ?
C14_12 C13_13 C14_13 C21_13 -9(4) . . . . ?
C18_12 C13_13 C14_13 C21_12 -170.0(16) . . . . ?
C18_13 C13_13 C14_13 C21_12 -169.0(15) . . . . ?
N5_11 C13_13 C14_13 C21_12 6(2) . . . . ?
C14_12 C13_13 C14_13 C21_12 -5(4) . . . . ?
C14_12 C21_12 C14_13 C15_12 -135(24) . . . . ?
C14_12 C21_12 C14_13 C13_12 38(23) . . . . ?
C14_12 C21_12 C14_13 C13_13 37(23) . . . . ?
C14_12 C21_12 C14_13 C15_13 -137(24) . . . . ?
C14_12 C21_12 C14_13 C21_13 -165(23) . . . . ?
C17_12 C16_12 C15_13 C16_13 -18(3) . . . . ?
C15_12 C16_12 C15_13 C16_13 -143(5) . . . . ?
C20_12 C16_12 C15_13 C16_13 155(4) . . . . ?
C20_13 C16_12 C15_13 C16_13 143(4) . . . . ?
C17_13 C16_12 C15_13 C16_13 -18(3) . . . . ?
C17_12 C16_12 C15_13 C14_13 8.0(13) . . . . ?
C15_12 C16_12 C15_13 C14_13 -117(6) . . . . ?
C20_12 C16_12 C15_13 C14_13 -178.5(7) . . . . ?
C20_13 C16_12 C15_13 C14_13 169.5(10) . . . . ?
C17_13 C16_12 C15_13 C14_13 8.0(14) . . . . ?
C17_12 C16_12 C15_13 C14_12 12.5(17) . . . . ?
C15_12 C16_12 C15_13 C14_12 -112(7) . . . . ?
C20_12 C16_12 C15_13 C14_12 -174.0(9) . . . . ?
C20_13 C16_12 C15_13 C14_12 174.0(8) . . . . ?
C17_13 C16_12 C15_13 C14_12 12.5(18) . . . . ?
C15_12 C16_12 C15_13 C17_12 -125(6) . . . . ?
C20_12 C16_12 C15_13 C17_12 173.5(11) . . . . ?
C20_13 C16_12 C15_13 C17_12 161.5(18) . . . . ?
C17_13 C16_12 C15_13 C17_12 0.0(5) . . . . ?
C15_12 C14_13 C15_13 C16_12 158(3) . . . . ?
C13_12 C14_13 C15_13 C16_12 -9.6(19) . . . . ?
C13_13 C14_13 C15_13 C16_12 -8.9(18) . . . . ?
C21_13 C14_13 C15_13 C16_12 168.8(11) . . . . ?
C21_12 C14_13 C15_13 C16_12 164.2(12) . . . . ?
C15_12 C14_13 C15_13 C16_13 164(2) . . . . ?
C13_12 C14_13 C15_13 C16_13 -3.2(17) . . . . ?
C13_13 C14_13 C15_13 C16_13 -2.5(15) . . . . ?
C21_13 C14_13 C15_13 C16_13 175.2(7) . . . . ?
C21_12 C14_13 C15_13 C16_13 170.6(8) . . . . ?
C15_12 C14_13 C15_13 C14_12 1(5) . . . . ?
C13_12 C14_13 C15_13 C14_12 -166(7) . . . . ?
C13_13 C14_13 C15_13 C14_12 -165(6) . . . . ?
C21_13 C14_13 C15_13 C14_12 12(5) . . . . ?
C21_12 C14_13 C15_13 C14_12 8(5) . . . . ?
C15_12 C14_13 C15_13 C17_12 163(2) . . . . ?
C13_12 C14_13 C15_13 C17_12 -4.5(14) . . . . ?
C13_13 C14_13 C15_13 C17_12 -3.8(13) . . . . ?
C21_13 C14_13 C15_13 C17_12 173.9(8) . . . . ?
C21_12 C14_13 C15_13 C17_12 169.3(9) . . . . ?
C21_13 C14_12 C15_13 C16_12 169.1(11) . . . . ?
C15_12 C14_12 C15_13 C16_12 154(3) . . . . ?
C13_12 C14_12 C15_13 C16_12 -15.5(17) . . . . ?
C21_12 C14_12 C15_13 C16_12 163.4(10) . . . . ?
C13_13 C14_12 C15_13 C16_12 -15(2) . . . . ?
C21_13 C14_12 C15_13 C16_13 177.1(9) . . . . ?
C15_12 C14_12 C15_13 C16_13 163(3) . . . . ?
C13_12 C14_12 C15_13 C16_13 -7.5(12) . . . . ?
C21_12 C14_12 C15_13 C16_13 171.4(7) . . . . ?
C13_13 C14_12 C15_13 C16_13 -6.6(15) . . . . ?
C21_13 C14_12 C15_13 C14_13 -164(7) . . . . ?
C15_12 C14_12 C15_13 C14_13 -179(100) . . . . ?
C13_12 C14_12 C15_13 C14_13 11(6) . . . . ?
C21_12 C14_12 C15_13 C14_13 -170(7) . . . . ?
C13_13 C14_12 C15_13 C14_13 12(5) . . . . ?
C21_13 C14_12 C15_13 C17_12 177.1(9) . . . . ?
C15_12 C14_12 C15_13 C17_12 162(2) . . . . ?
C13_12 C14_12 C15_13 C17_12 -7.5(9) . . . . ?
C21_12 C14_12 C15_13 C17_12 171.4(7) . . . . ?
C13_13 C14_12 C15_13 C17_12 -6.6(13) . . . . ?
C16_12 C17_12 C16_13 C15_13 -15(2) . . . . ?
C18_12 C17_12 C16_13 C15_13 7.0(13) . . . . ?
C18_13 C17_12 C16_13 C15_13 7.3(19) . . . . ?
C16_12 C17_12 C16_13 C17_13 173(6) . . . . ?
C18_12 C17_12 C16_13 C17_13 -164(8) . . . . ?
C18_13 C17_12 C16_13 C17_13 -164(8) . . . . ?
C15_13 C17_12 C16_13 C17_13 -171(7) . . . . ?
C16_12 C17_12 C16_13 C20_13 163(3) . . . . ?
C18_12 C17_12 C16_13 C20_13 -174.4(7) . . . . ?
C18_13 C17_12 C16_13 C20_13 -174.2(11) . . . . ?
C15_13 C17_12 C16_13 C20_13 178.5(13) . . . . ?
C16_12 C17_12 C16_13 C20_12 153(4) . . . . ?
C18_12 C17_12 C16_13 C20_12 174.9(11) . . . . ?
C18_13 C17_12 C16_13 C20_12 175.1(10) . . . . ?
C15_13 C17_12 C16_13 C20_12 168(2) . . . . ?
C16_12 C17_12 C16_13 C15_12 -12(2) . . . . ?
C18_12 C17_12 C16_13 C15_12 10.6(13) . . . . ?
C18_13 C17_12 C16_13 C15_12 10.9(19) . . . . ?
C15_13 C17_12 C16_13 C15_12 3.6(5) . . . . ?
C16_12 C15_13 C16_13 C17_12 155(4) . . . . ?
C14_13 C15_13 C16_13 C17_12 -2.8(11) . . . . ?
C14_12 C15_13 C16_13 C17_12 0.0(12) . . . . ?
C16_12 C15_13 C16_13 C17_13 156(3) . . . . ?
C14_13 C15_13 C16_13 C17_13 -1.9(10) . . . . ?
C14_12 C15_13 C16_13 C17_13 0.9(11) . . . . ?
C17_12 C15_13 C16_13 C17_13 1.0(7) . . . . ?
C16_12 C15_13 C16_13 C20_13 -24(3) . . . . ?
C14_13 C15_13 C16_13 C20_13 178.5(7) . . . . ?
C14_12 C15_13 C16_13 C20_13 -178.7(7) . . . . ?
C17_12 C15_13 C16_13 C20_13 -178.6(12) . . . . ?
C16_12 C15_13 C16_13 C20_12 -19(3) . . . . ?
C14_13 C15_13 C16_13 C20_12 -176.8(7) . . . . ?
C14_12 C15_13 C16_13 C20_12 -174.0(8) . . . . ?
C17_12 C15_13 C16_13 C20_12 -174.0(11) . . . . ?
C16_12 C15_13 C16_13 C15_12 69(8) . . . . ?
C14_13 C15_13 C16_13 C15_12 -89(8) . . . . ?
C14_12 C15_13 C16_13 C15_12 -86(8) . . . . ?
C17_12 C15_13 C16_13 C15_12 -86(8) . . . . ?
C20_13 C20_12 C16_13 C17_12 21(2) . . . . ?
C16_12 C20_12 C16_13 C17_12 -160(3) . . . . ?
C20_13 C20_12 C16_13 C15_13 -170.4(9) . . . . ?
C16_12 C20_12 C16_13 C15_13 8.6(13) . . . . ?
C20_13 C20_12 C16_13 C17_13 17.4(15) . . . . ?
C16_12 C20_12 C16_13 C17_13 -164(2) . . . . ?
C16_12 C20_12 C16_13 C20_13 179.0(16) . . . . ?
C20_13 C20_12 C16_13 C15_12 -173.7(9) . . . . ?
C16_12 C20_12 C16_13 C15_12 5.2(12) . . . . ?
C14_13 C15_12 C16_13 C17_12 -10.1(12) . . . . ?
C14_12 C15_12 C16_13 C17_12 -7.7(10) . . . . ?
C16_12 C15_12 C16_13 C17_12 160(4) . . . . ?
C14_13 C15_12 C16_13 C15_13 85(7) . . . . ?
C14_12 C15_12 C16_13 C15_13 87(7) . . . . ?
C16_12 C15_12 C16_13 C15_13 -105(8) . . . . ?
C14_13 C15_12 C16_13 C17_13 -9.5(10) . . . . ?
C14_12 C15_12 C16_13 C17_13 -7.2(8) . . . . ?
C16_12 C15_12 C16_13 C17_13 161(3) . . . . ?
C14_13 C15_12 C16_13 C20_13 174.7(7) . . . . ?
C14_12 C15_12 C16_13 C20_13 177.0(6) . . . . ?
C16_12 C15_12 C16_13 C20_13 -15(3) . . . . ?
C14_13 C15_12 C16_13 C20_12 177.7(7) . . . . ?
C14_12 C15_12 C16_13 C20_12 -180.0(5) . . . . ?
C16_12 C15_12 C16_13 C20_12 -12(3) . . . . ?
C13_13 C18_12 C17_13 C18_13 177(7) . . . . ?
C13_12 C18_12 C17_13 C18_13 177(6) . . . . ?
C17_12 C18_12 C17_13 C18_13 176(5) . . . . ?
C19_12 C18_12 C17_13 C18_13 -2(5) . . . . ?
C19_13 C18_12 C17_13 C18_13 1(5) . . . . ?
C13_13 C18_12 C17_13 C16_13 -2(3) . . . . ?
C13_12 C18_12 C17_13 C16_13 -2.1(17) . . . . ?
C17_12 C18_12 C17_13 C16_13 -3.2(16) . . . . ?
C19_12 C18_12 C17_13 C16_13 179.2(5) . . . . ?
C19_13 C18_12 C17_13 C16_13 -178.4(6) . . . . ?
C13_13 C18_12 C17_13 C16_12 1(3) . . . . ?
C13_12 C18_12 C17_13 C16_12 1.3(16) . . . . ?
C17_12 C18_12 C17_13 C16_12 0.3(16) . . . . ?
C19_12 C18_12 C17_13 C16_12 -177.3(5) . . . . ?
C19_13 C18_12 C17_13 C16_12 -174.9(6) . . . . ?
C17_12 C16_13 C17_13 C18_12 13(6) . . . . ?
C15_13 C16_13 C17_13 C18_12 4.1(10) . . . . ?
C20_13 C16_13 C17_13 C18_12 -176.3(8) . . . . ?
C20_12 C16_13 C17_13 C18_12 175.3(11) . . . . ?
C15_12 C16_13 C17_13 C18_12 7.9(10) . . . . ?
C17_12 C16_13 C17_13 C18_13 13(7) . . . . ?
C15_13 C16_13 C17_13 C18_13 3.9(10) . . . . ?
C20_13 C16_13 C17_13 C18_13 -176.5(7) . . . . ?
C20_12 C16_13 C17_13 C18_13 175.1(9) . . . . ?
C15_12 C16_13 C17_13 C18_13 7.7(10) . . . . ?
C17_12 C16_13 C17_13 C16_12 -7(7) . . . . ?
C15_13 C16_13 C17_13 C16_12 -16(2) . . . . ?
C20_13 C16_13 C17_13 C16_12 163(3) . . . . ?
C20_12 C16_13 C17_13 C16_12 155(4) . . . . ?
C15_12 C16_13 C17_13 C16_12 -13(2) . . . . ?
C15_13 C16_12 C17_13 C18_12 -3.7(12) . . . . ?
C17_12 C16_12 C17_13 C18_12 -4(20) . . . . ?
C15_12 C16_12 C17_13 C18_12 2.7(10) . . . . ?
C20_12 C16_12 C17_13 C18_12 -177.6(6) . . . . ?
C20_13 C16_12 C17_13 C18_12 -173.9(7) . . . . ?
C15_13 C16_12 C17_13 C18_13 -4.5(11) . . . . ?
C17_12 C16_12 C17_13 C18_13 -5(20) . . . . ?
C15_12 C16_12 C17_13 C18_13 1.8(9) . . . . ?
C20_12 C16_12 C17_13 C18_13 -178.5(6) . . . . ?
C20_13 C16_12 C17_13 C18_13 -174.7(6) . . . . ?
C15_13 C16_12 C17_13 C16_13 157(3) . . . . ?
C17_12 C16_12 C17_13 C16_13 157(20) . . . . ?
C15_12 C16_12 C17_13 C16_13 163(3) . . . . ?
C20_12 C16_12 C17_13 C16_13 -17(2) . . . . ?
C20_13 C16_12 C17_13 C16_13 -13(2) . . . . ?
C18_12 C19_12 C18_13 C17_13 -16(44) . . . . ?
C18_12 C19_12 C18_13 C13_13 165(46) . . . . ?
C18_12 C19_12 C18_13 C19_13 -177(100) . . . . ?
C18_12 C19_12 C18_13 C13_12 165(46) . . . . ?
C18_12 C19_12 C18_13 C17_12 -16(44) . . . . ?
C18_12 C17_13 C18_13 C19_12 178(6) . . . . ?
C16_13 C17_13 C18_13 C19_12 178.9(9) . . . . ?
C16_12 C17_13 C18_13 C19_12 -177.5(10) . . . . ?
C18_12 C17_13 C18_13 C13_13 -2(5) . . . . ?
C16_13 C17_13 C18_13 C13_13 -1.4(15) . . . . ?
C16_12 C17_13 C18_13 C13_13 2.3(14) . . . . ?
C18_12 C17_13 C18_13 C19_13 -179(100) . . . . ?
C16_13 C17_13 C18_13 C19_13 -178.1(7) . . . . ?
C16_12 C17_13 C18_13 C19_13 -174.5(7) . . . . ?
C18_12 C17_13 C18_13 C13_12 -2(4) . . . . ?
C16_13 C17_13 C18_13 C13_12 -1.2(15) . . . . ?
C16_12 C17_13 C18_13 C13_12 2.4(14) . . . . ?
C18_12 C17_13 C18_13 C17_12 -4(5) . . . . ?
C16_13 C17_13 C18_13 C17_12 -3.3(17) . . . . ?
C16_12 C17_13 C18_13 C17_12 0.4(17) . . . . ?
C18_12 C13_13 C18_13 C19_12 -178(6) . . . . ?
C14_13 C13_13 C18_13 C19_12 176.5(16) . . . . ?
N5_11 C13_13 C18_13 C19_12 1(3) . . . . ?
C14_12 C13_13 C18_13 C19_12 173(2) . . . . ?
C18_12 C13_13 C18_13 C17_13 2(5) . . . . ?
C14_13 C13_13 C18_13 C17_13 -3(2) . . . . ?
N5_11 C13_13 C18_13 C17_13 -178.6(14) . . . . ?
C14_12 C13_13 C18_13 C17_13 -7(3) . . . . ?
C18_12 C13_13 C18_13 C19_13 179(100) . . . . ?
C14_13 C13_13 C18_13 C19_13 173.4(14) . . . . ?
N5_11 C13_13 C18_13 C19_13 -2(2) . . . . ?
C14_12 C13_13 C18_13 C19_13 169.6(18) . . . . ?
C18_12 C13_13 C18_13 C13_12 -3(67) . . . . ?
C14_13 C13_13 C18_13 C13_12 -9(67) . . . . ?
N5_11 C13_13 C18_13 C13_12 176(100) . . . . ?
C14_12 C13_13 C18_13 C13_12 -13(66) . . . . ?
C18_12 C13_13 C18_13 C17_12 3(5) . . . . ?
C14_13 C13_13 C18_13 C17_12 -3(2) . . . . ?
N5_11 C13_13 C18_13 C17_12 -178.1(16) . . . . ?
C14_12 C13_13 C18_13 C17_12 -7(2) . . . . ?
C14_13 C13_12 C18_13 C19_12 176.2(13) . . . . ?
C18_12 C13_12 C18_13 C19_12 -178(7) . . . . ?
C14_12 C13_12 C18_13 C19_12 172.0(12) . . . . ?
N5_11 C13_12 C18_13 C19_12 1(3) . . . . ?
C14_13 C13_12 C18_13 C17_13 -4(2) . . . . ?
C18_12 C13_12 C18_13 C17_13 2(5) . . . . ?
C14_12 C13_12 C18_13 C17_13 -8(2) . . . . ?
N5_11 C13_12 C18_13 C17_13 -178.5(9) . . . . ?
C14_13 C13_12 C18_13 C13_13 171(70) . . . . ?
C18_12 C13_12 C18_13 C13_13 177(100) . . . . ?
C14_12 C13_12 C18_13 C13_13 167(70) . . . . ?
N5_11 C13_12 C18_13 C13_13 -4(67) . . . . ?
C14_13 C13_12 C18_13 C19_13 173.0(12) . . . . ?
C18_12 C13_12 C18_13 C19_13 179(100) . . . . ?
C14_12 C13_12 C18_13 C19_13 168.9(12) . . . . ?
N5_11 C13_12 C18_13 C19_13 -2(2) . . . . ?
C14_13 C13_12 C18_13 C17_12 -3(2) . . . . ?
C18_12 C13_12 C18_13 C17_12 3(5) . . . . ?
C14_12 C13_12 C18_13 C17_12 -7(2) . . . . ?
N5_11 C13_12 C18_13 C17_12 -178.0(10) . . . . ?
C16_13 C17_12 C18_13 C19_12 176.1(11) . . . . ?
C16_12 C17_12 C18_13 C19_12 -177.0(9) . . . . ?
C18_12 C17_12 C18_13 C19_12 177(7) . . . . ?
C15_13 C17_12 C18_13 C19_12 -179.1(11) . . . . ?
C16_13 C17_12 C18_13 C17_13 174(3) . . . . ?
C16_12 C17_12 C18_13 C17_13 -179(3) . . . . ?
C18_12 C17_12 C18_13 C17_13 175(6) . . . . ?
C15_13 C17_12 C18_13 C17_13 178(2) . . . . ?
C16_13 C17_12 C18_13 C13_13 -4.6(19) . . . . ?
C16_12 C17_12 C18_13 C13_13 2.3(14) . . . . ?
C18_12 C17_12 C18_13 C13_13 -3(6) . . . . ?
C15_13 C17_12 C18_13 C13_13 0.1(11) . . . . ?
C16_13 C17_12 C18_13 C19_13 179.9(11) . . . . ?
C16_12 C17_12 C18_13 C19_13 -173.2(8) . . . . ?
C18_12 C17_12 C18_13 C19_13 -179(100) . . . . ?
C15_13 C17_12 C18_13 C19_13 -175.3(9) . . . . ?
C16_13 C17_12 C18_13 C13_12 -4(2) . . . . ?
C16_12 C17_12 C18_13 C13_12 2.5(16) . . . . ?
C18_12 C17_12 C18_13 C13_12 -3(5) . . . . ?
C15_13 C17_12 C18_13 C13_12 0.3(13) . . . . ?
C19_12 C18_13 C19_13 C18_12 167(100) . . . . ?
C17_13 C18_13 C19_13 C18_12 147(100) . . . . ?
C13_13 C18_13 C19_13 C18_12 -29(100) . . . . ?
C13_12 C18_13 C19_13 C18_12 -29(100) . . . . ?
C17_12 C18_13 C19_13 C18_12 145(100) . . . . ?
C13_13 C18_12 C19_13 C18_13 150(100) . . . . ?
C17_13 C18_12 C19_13 C18_13 -33(100) . . . . ?
C13_12 C18_12 C19_13 C18_13 150(100) . . . . ?
C17_12 C18_12 C19_13 C18_13 -34(100) . . . . ?
C19_12 C18_12 C19_13 C18_13 -13(100) . . . . ?
C16_12 C20_12 C20_13 C16_13 -0.3(5) . . . . ?
C16_13 C20_12 C20_13 C16_12 0.3(5) . . . . ?
C17_12 C16_13 C20_13 C20_12 -167.3(13) . . . . ?
C15_13 C16_13 C20_13 C20_12 11.1(11) . . . . ?
C17_13 C16_13 C20_13 C20_12 -168.4(10) . . . . ?
C15_12 C16_13 C20_13 C20_12 7.2(10) . . . . ?
C17_12 C16_13 C20_13 C16_12 -168(2) . . . . ?
C15_13 C16_13 C20_13 C16_12 10.2(13) . . . . ?
C17_13 C16_13 C20_13 C16_12 -169(2) . . . . ?
C20_12 C16_13 C20_13 C16_12 -1.0(15) . . . . ?
C15_12 C16_13 C20_13 C16_12 6.3(11) . . . . ?
C15_13 C16_12 C20_13 C20_12 24.8(19) . . . . ?
C17_12 C16_12 C20_13 C20_12 -172.1(9) . . . . ?
C15_12 C16_12 C20_13 C20_12 13.4(14) . . . . ?
C17_13 C16_12 C20_13 C20_12 -171.9(8) . . . . ?
C15_13 C16_12 C20_13 C16_13 -156(3) . . . . ?
C17_12 C16_12 C20_13 C16_13 6.9(14) . . . . ?
C15_12 C16_12 C20_13 C16_13 -168(2) . . . . ?
C20_12 C16_12 C20_13 C16_13 179.0(17) . . . . ?
C17_13 C16_12 C20_13 C16_13 7.1(13) . . . . ?
C15_12 C14_12 C21_13 C14_13 34(12) . . . . ?
C13_12 C14_12 C21_13 C14_13 -144(13) . . . . ?
C21_12 C14_12 C21_13 C14_13 -173(11) . . . . ?
C13_13 C14_12 C21_13 C14_13 -145(14) . . . . ?
C15_13 C14_12 C21_13 C14_13 30(12) . . . . ?
C15_12 C14_13 C21_13 C14_12 -143(13) . . . . ?
C13_12 C14_13 C21_13 C14_12 32(12) . . . . ?
C13_13 C14_13 C21_13 C14_12 31(12) . . . . ?
C15_13 C14_13 C21_13 C14_12 -147(13) . . . . ?
C21_12 C14_13 C21_13 C14_12 7(12) . . . . ?
C5_91 C1_9 C2_9 C4_91 -80.7(19) . . . . ?
C6_9 C1_9 C2_9 C4_91 25.6(5) . . . . ?
C1_91 C1_9 C2_9 C4_91 57.4(6) . . . . ?
C5_91 C1_9 C2_9 C3_9 -106.3(19) . . . . ?
C6_9 C1_9 C2_9 C3_9 0.0 . . . . ?
C1_91 C1_9 C2_9 C3_9 31.8(3) . . . . ?
C5_91 C1_9 C2_9 C6_91 -173(3) . . . . ?
C6_9 C1_9 C2_9 C6_91 -66.7(8) . . . . ?
C1_91 C1_9 C2_9 C6_91 -34.9(7) . . . . ?
C1_9 C2_9 C3_9 C4_91 102.7(9) . . . . ?
C6_91 C2_9 C3_9 C4_91 121.4(10) . . . . ?
C4_91 C2_9 C3_9 C3_91 -103.4(13) . . . . ?
C1_9 C2_9 C3_9 C3_91 -0.7(7) . . . . ?
C6_91 C2_9 C3_9 C3_91 18.0(9) . . . . ?
C4_91 C2_9 C3_9 C4_9 -102.7(9) . . . . ?
C1_9 C2_9 C3_9 C4_9 0.0 . . . . ?
C6_91 C2_9 C3_9 C4_9 18.7(4) . . . . ?
C4_91 C2_9 C3_9 C5_91 -50.4(17) . . . . ?
C1_9 C2_9 C3_9 C5_91 52.3(15) . . . . ?
C6_91 C2_9 C3_9 C5_91 70.9(14) . . . . ?
C4_91 C3_9 C4_9 C2_91 -120.0(11) . . . . ?
C3_91 C3_9 C4_9 C2_91 130(2) . . . . ?
C2_9 C3_9 C4_9 C2_91 -48.1(4) . . . . ?
C5_91 C3_9 C4_9 C2_91 -57.3(7) . . . . ?
C4_91 C3_9 C4_9 C5_9 -71.9(9) . . . . ?
C3_91 C3_9 C4_9 C5_9 178(2) . . . . ?
C2_9 C3_9 C4_9 C5_9 0.0 . . . . ?
C5_91 C3_9 C4_9 C5_9 -9.2(4) . . . . ?
C3_91 C3_9 C4_9 C4_91 -110(2) . . . . ?
C2_9 C3_9 C4_9 C4_91 71.9(9) . . . . ?
C5_91 C3_9 C4_9 C4_91 62.7(8) . . . . ?
C3_9 C4_9 C5_9 C2_91 -97.4(6) . . . . ?
C4_91 C4_9 C5_9 C2_91 -114.8(7) . . . . ?
C2_91 C4_9 C5_9 C1_91 52.8(5) . . . . ?
C3_9 C4_9 C5_9 C1_91 -44.6(3) . . . . ?
C4_91 C4_9 C5_9 C1_91 -62.0(5) . . . . ?
C2_91 C4_9 C5_9 C6_9 97.4(6) . . . . ?
C3_9 C4_9 C5_9 C6_9 0.0 . . . . ?
C4_91 C4_9 C5_9 C6_9 -17.4(4) . . . . ?
C2_91 C4_9 C5_9 C3_91 95(3) . . . . ?
C3_9 C4_9 C5_9 C3_91 -3(3) . . . . ?
C4_91 C4_9 C5_9 C3_91 -20(3) . . . . ?
C2_91 C5_9 C6_9 C1_91 -22.6(4) . . . . ?
C4_9 C5_9 C6_9 C1_91 -77.5(4) . . . . ?
C3_91 C5_9 C6_9 C1_91 -77.1(4) . . . . ?
C2_91 C5_9 C6_9 C6_91 32.1(6) . . . . ?
C1_91 C5_9 C6_9 C6_91 54.6(4) . . . . ?
C4_9 C5_9 C6_9 C6_91 -22.8(4) . . . . ?
C3_91 C5_9 C6_9 C6_91 -22.5(6) . . . . ?
C2_91 C5_9 C6_9 C1_9 54.9(4) . . . . ?
C1_91 C5_9 C6_9 C1_9 77.5(4) . . . . ?
C4_9 C5_9 C6_9 C1_9 0.0 . . . . ?
C3_91 C5_9 C6_9 C1_9 0.3(3) . . . . ?
C1_91 C5_9 C6_9 C2_91 22.6(4) . . . . ?
C4_9 C5_9 C6_9 C2_91 -54.9(4) . . . . ?
C3_91 C5_9 C6_9 C2_91 -54.6(4) . . . . ?
C5_91 C1_9 C6_9 C1_91 76.3(7) . . . . ?
C2_9 C1_9 C6_9 C1_91 62.4(3) . . . . ?
C5_91 C1_9 C6_9 C6_91 95.9(10) . . . . ?
C2_9 C1_9 C6_9 C6_91 82.0(8) . . . . ?
C1_91 C1_9 C6_9 C6_91 19.6(7) . . . . ?
C5_91 C1_9 C6_9 C5_9 13.9(6) . . . . ?
C2_9 C1_9 C6_9 C5_9 0.0 . . . . ?
C1_91 C1_9 C6_9 C5_9 -62.4(3) . . . . ?
C5_91 C1_9 C6_9 C2_91 35.2(7) . . . . ?
C2_9 C1_9 C6_9 C2_91 21.3(3) . . . . ?
C1_91 C1_9 C6_9 C2_91 -41.1(2) . . . . ?
C6_91 C6_9 C1_91 C5_9 -129.4(2) . . . . ?
C1_9 C6_9 C1_91 C5_9 -122.22(16) . . . . ?
C2_91 C6_9 C1_91 C5_9 -14.3(2) . . . . ?
C6_91 C6_9 C1_91 C2_91 -115.1(2) . . . . ?
C5_9 C6_9 C1_91 C2_91 14.3(2) . . . . ?
C1_9 C6_9 C1_91 C2_91 -108.0(3) . . . . ?
C5_9 C6_9 C1_91 C6_91 129.4(2) . . . . ?
C1_9 C6_9 C1_91 C6_91 7.2(3) . . . . ?
C2_91 C6_9 C1_91 C6_91 115.1(2) . . . . ?
C6_91 C6_9 C1_91 C1_9 -7.2(3) . . . . ?
C5_9 C6_9 C1_91 C1_9 122.22(16) . . . . ?
C2_91 C6_9 C1_91 C1_9 108.0(3) . . . . ?
C2_91 C5_9 C1_91 C6_9 158.6(3) . . . . ?
C4_9 C5_9 C1_91 C6_9 119.8(3) . . . . ?
C3_91 C5_9 C1_91 C6_9 116.1(3) . . . . ?
C4_9 C5_9 C1_91 C2_91 -38.7(3) . . . . ?
C6_9 C5_9 C1_91 C2_91 -158.6(3) . . . . ?
C3_91 C5_9 C1_91 C2_91 -42.4(2) . . . . ?
C2_91 C5_9 C1_91 C6_91 111.3(4) . . . . ?
C4_9 C5_9 C1_91 C6_91 72.6(4) . . . . ?
C6_9 C5_9 C1_91 C6_91 -47.3(4) . . . . ?
C3_91 C5_9 C1_91 C6_91 68.9(4) . . . . ?
C2_91 C5_9 C1_91 C1_9 115.9(4) . . . . ?
C4_9 C5_9 C1_91 C1_9 77.2(3) . . . . ?
C6_9 C5_9 C1_91 C1_9 -42.7(2) . . . . ?
C3_91 C5_9 C1_91 C1_9 73.5(4) . . . . ?
C5_91 C1_9 C1_91 C6_9 -120.3(6) . . . . ?
C2_9 C1_9 C1_91 C6_9 -128.8(3) . . . . ?
C5_91 C1_9 C1_91 C5_9 -66.1(6) . . . . ?
C2_9 C1_9 C1_91 C5_9 -74.6(4) . . . . ?
C6_9 C1_9 C1_91 C5_9 54.2(4) . . . . ?
C5_91 C1_9 C1_91 C2_91 -26.6(8) . . . . ?
C2_9 C1_9 C1_91 C2_91 -35.1(4) . . . . ?
C6_9 C1_9 C1_91 C2_91 93.7(5) . . . . ?
C5_91 C1_9 C1_91 C6_91 92.4(14) . . . . ?
C2_9 C1_9 C1_91 C6_91 83.9(13) . . . . ?
C6_9 C1_9 C1_91 C6_91 -147.3(12) . . . . ?
C1_91 C5_9 C2_91 C4_9 -125.7(3) . . . . ?
C6_9 C5_9 C2_91 C4_9 -109.3(4) . . . . ?
C3_91 C5_9 C2_91 C4_9 -7.2(3) . . . . ?
C1_91 C5_9 C2_91 C3_91 -118.45(18) . . . . ?
C4_9 C5_9 C2_91 C3_91 7.2(3) . . . . ?
C6_9 C5_9 C2_91 C3_91 -102.1(4) . . . . ?
C4_9 C5_9 C2_91 C1_91 125.7(3) . . . . ?
C6_9 C5_9 C2_91 C1_91 16.3(3) . . . . ?
C3_91 C5_9 C2_91 C1_91 118.45(18) . . . . ?
C1_91 C5_9 C2_91 C6_9 -16.3(3) . . . . ?
C4_9 C5_9 C2_91 C6_9 109.3(4) . . . . ?
C3_91 C5_9 C2_91 C6_9 102.1(4) . . . . ?
C3_9 C4_9 C2_91 C5_9 106.4(5) . . . . ?
C4_91 C4_9 C2_91 C5_9 88.9(7) . . . . ?
C5_9 C4_9 C2_91 C3_91 -146.7(14) . . . . ?
C3_9 C4_9 C2_91 C3_91 -40.3(14) . . . . ?
C4_91 C4_9 C2_91 C3_91 -57.8(13) . . . . ?
C5_9 C4_9 C2_91 C1_91 -62.1(5) . . . . ?
C3_9 C4_9 C2_91 C1_91 44.4(7) . . . . ?
C4_91 C4_9 C2_91 C1_91 26.9(9) . . . . ?
C5_9 C4_9 C2_91 C6_9 -38.2(2) . . . . ?
C3_9 C4_9 C2_91 C6_9 68.2(5) . . . . ?
C4_91 C4_9 C2_91 C6_9 50.7(7) . . . . ?
C6_9 C1_91 C2_91 C5_9 -21.2(4) . . . . ?
C6_91 C1_91 C2_91 C5_9 -88.6(5) . . . . ?
C1_9 C1_91 C2_91 C5_9 -76.7(5) . . . . ?
C6_9 C1_91 C2_91 C4_9 52.3(7) . . . . ?
C5_9 C1_91 C2_91 C4_9 73.5(7) . . . . ?
C6_91 C1_91 C2_91 C4_9 -15.1(5) . . . . ?
C1_9 C1_91 C2_91 C4_9 -3.2(7) . . . . ?
C6_9 C1_91 C2_91 C3_91 67.4(5) . . . . ?
C5_9 C1_91 C2_91 C3_91 88.6(5) . . . . ?
C6_91 C1_91 C2_91 C3_91 0.0 . . . . ?
C1_9 C1_91 C2_91 C3_91 11.8(3) . . . . ?
C5_9 C1_91 C2_91 C6_9 21.2(4) . . . . ?
C6_91 C1_91 C2_91 C6_9 -67.4(5) . . . . ?
C1_9 C1_91 C2_91 C6_9 -55.5(4) . . . . ?
C4_91 C3_9 C3_91 C2_91 -111.0(9) . . . . ?
C2_9 C3_9 C3_91 C2_91 -32.2(9) . . . . ?
C4_9 C3_9 C3_91 C2_91 -34.5(16) . . . . ?
C5_91 C3_9 C3_91 C2_91 -42.9(10) . . . . ?
C2_9 C3_9 C3_91 C4_91 78.8(11) . . . . ?
C4_9 C3_9 C3_91 C4_91 77(2) . . . . ?
C5_91 C3_9 C3_91 C4_91 68.0(10) . . . . ?
C4_91 C3_9 C3_91 C5_9 -77.9(11) . . . . ?
C2_9 C3_9 C3_91 C5_9 0.9(10) . . . . ?
C4_9 C3_9 C3_91 C5_9 -1.3(15) . . . . ?
C5_91 C3_9 C3_91 C5_9 -9.8(10) . . . . ?
C5_9 C2_91 C3_91 C3_9 90.4(7) . . . . ?
C4_9 C2_91 C3_91 C3_9 124.2(19) . . . . ?
C1_91 C2_91 C3_91 C3_9 21.1(5) . . . . ?
C6_9 C2_91 C3_91 C3_9 49.7(6) . . . . ?
C5_9 C2_91 C3_91 C4_91 69.3(4) . . . . ?
C4_9 C2_91 C3_91 C4_91 103.1(17) . . . . ?
C1_91 C2_91 C3_91 C4_91 0.0 . . . . ?
C6_9 C2_91 C3_91 C4_91 28.6(3) . . . . ?
C4_9 C2_91 C3_91 C5_9 33.8(14) . . . . ?
C1_91 C2_91 C3_91 C5_9 -69.3(4) . . . . ?
C6_9 C2_91 C3_91 C5_9 -40.7(3) . . . . ?
C2_91 C5_9 C3_91 C3_9 -102.8(7) . . . . ?
C1_91 C5_9 C3_91 C3_9 -44.5(8) . . . . ?
C4_9 C5_9 C3_91 C3_9 177(4) . . . . ?
C6_9 C5_9 C3_91 C3_9 -0.7(8) . . . . ?
C1_91 C5_9 C3_91 C2_91 58.3(4) . . . . ?
C4_9 C5_9 C3_91 C2_91 -81(3) . . . . ?
C6_9 C5_9 C3_91 C2_91 102.0(5) . . . . ?
C2_91 C5_9 C3_91 C4_91 -122.6(4) . . . . ?
C1_91 C5_9 C3_91 C4_91 -64.3(5) . . . . ?
C4_9 C5_9 C3_91 C4_91 157(3) . . . . ?
C6_9 C5_9 C3_91 C4_91 -20.6(5) . . . . ?
C3_91 C3_9 C4_91 C2_9 128.5(6) . . . . ?
C4_9 C3_9 C4_91 C2_9 113.3(6) . . . . ?
C5_91 C3_9 C4_91 C2_9 9.8(3) . . . . ?
C3_91 C3_9 C4_91 C5_91 118.7(8) . . . . ?
C2_9 C3_9 C4_91 C5_91 -9.8(3) . . . . ?
C4_9 C3_9 C4_91 C5_91 103.5(6) . . . . ?
C2_9 C3_9 C4_91 C3_91 -128.5(6) . . . . ?
C4_9 C3_9 C4_91 C3_91 -15.2(4) . . . . ?
C5_91 C3_9 C4_91 C3_91 -118.7(8) . . . . ?
C3_91 C3_9 C4_91 C4_9 15.2(4) . . . . ?
C2_9 C3_9 C4_91 C4_9 -113.3(5) . . . . ?
C5_91 C3_9 C4_91 C4_9 -103.5(6) . . . . ?
C1_9 C2_9 C4_91 C3_9 -90.7(10) . . . . ?
C6_91 C2_9 C4_91 C3_9 -68.4(12) . . . . ?
C3_9 C2_9 C4_91 C5_91 136.9(12) . . . . ?
C1_9 C2_9 C4_91 C5_91 46.1(11) . . . . ?
C6_91 C2_9 C4_91 C5_91 68.4(11) . . . . ?
C3_9 C2_9 C4_91 C3_91 37.6(6) . . . . ?
C1_9 C2_9 C4_91 C3_91 -53.1(7) . . . . ?
C6_91 C2_9 C4_91 C3_91 -30.8(9) . . . . ?
C3_9 C2_9 C4_91 C4_9 48.8(5) . . . . ?
C1_9 C2_9 C4_91 C4_9 -41.9(8) . . . . ?
C6_91 C2_9 C4_91 C4_9 -19.6(9) . . . . ?
C2_91 C3_91 C4_91 C3_9 78.8(10) . . . . ?
C5_9 C3_91 C4_91 C3_9 108.5(11) . . . . ?
C3_9 C3_91 C4_91 C2_9 -62.8(10) . . . . ?
C2_91 C3_91 C4_91 C2_9 16.0(5) . . . . ?
C5_9 C3_91 C4_91 C2_9 45.7(6) . . . . ?
C3_9 C3_91 C4_91 C5_91 -78.8(10) . . . . ?
C2_91 C3_91 C4_91 C5_91 0.0 . . . . ?
C5_9 C3_91 C4_91 C5_91 29.7(3) . . . . ?
C3_9 C3_91 C4_91 C4_9 -116.6(19) . . . . ?
C2_91 C3_91 C4_91 C4_9 -37.8(13) . . . . ?
C5_9 C3_91 C4_91 C4_9 -8.1(11) . . . . ?
C2_91 C4_9 C4_91 C3_9 68.9(11) . . . . ?
C5_9 C4_9 C4_91 C3_9 116.0(8) . . . . ?
C2_91 C4_9 C4_91 C2_9 -9.1(10) . . . . ?
C5_9 C4_9 C4_91 C2_9 38.0(7) . . . . ?
C3_9 C4_9 C4_91 C2_9 -78.0(10) . . . . ?
C2_91 C4_9 C4_91 C5_91 -24.0(8) . . . . ?
C5_9 C4_9 C4_91 C5_91 23.2(5) . . . . ?
C3_9 C4_9 C4_91 C5_91 -92.8(10) . . . . ?
C2_91 C4_9 C4_91 C3_91 121.8(19) . . . . ?
C5_9 C4_9 C4_91 C3_91 168.9(15) . . . . ?
C3_9 C4_9 C4_91 C3_91 52.9(18) . . . . ?
C2_9 C1_9 C5_91 C6_91 7(3) . . . . ?
C6_9 C1_9 C5_91 C6_91 -73.6(9) . . . . ?
C1_91 C1_9 C5_91 C6_91 -36.7(7) . . . . ?
C2_9 C1_9 C5_91 C4_91 75.7(16) . . . . ?
C6_9 C1_9 C5_91 C4_91 -5.2(9) . . . . ?
C1_91 C1_9 C5_91 C4_91 31.7(9) . . . . ?
C2_9 C1_9 C5_91 C3_9 56.4(14) . . . . ?
C6_9 C1_9 C5_91 C3_9 -24.6(10) . . . . ?
C1_91 C1_9 C5_91 C3_9 12.4(9) . . . . ?
C3_9 C4_91 C5_91 C1_9 -65.3(9) . . . . ?
C2_9 C4_91 C5_91 C1_9 -110.0(16) . . . . ?
C3_91 C4_91 C5_91 C1_9 -21.4(6) . . . . ?
C4_9 C4_91 C5_91 C1_9 -13.0(8) . . . . ?
C3_9 C4_91 C5_91 C6_91 -43.9(8) . . . . ?
C2_9 C4_91 C5_91 C6_91 -88.6(13) . . . . ?
C3_91 C4_91 C5_91 C6_91 0.0 . . . . ?
C4_9 C4_91 C5_91 C6_91 8.4(3) . . . . ?
C2_9 C4_91 C5_91 C3_9 -44.7(14) . . . . ?
C3_91 C4_91 C5_91 C3_9 43.9(8) . . . . ?
C4_9 C4_91 C5_91 C3_9 52.3(7) . . . . ?
C4_91 C3_9 C5_91 C1_9 125.8(8) . . . . ?
C3_91 C3_9 C5_91 C1_9 24.6(13) . . . . ?
C2_9 C3_9 C5_91 C1_9 -109(2) . . . . ?
C4_9 C3_9 C5_91 C1_9 22.4(10) . . . . ?
C4_91 C3_9 C5_91 C6_91 141.3(7) . . . . ?
C3_91 C3_9 C5_91 C6_91 40.1(10) . . . . ?
C2_9 C3_9 C5_91 C6_91 -94.0(17) . . . . ?
C4_9 C3_9 C5_91 C6_91 37.9(5) . . . . ?
C3_91 C3_9 C5_91 C4_91 -101.2(14) . . . . ?
C2_9 C3_9 C5_91 C4_91 124.7(18) . . . . ?
C4_9 C3_9 C5_91 C4_91 -103.5(10) . . . . ?
C1_91 C6_9 C6_91 C5_91 109.1(3) . . . . ?
C5_9 C6_9 C6_91 C5_91 58.3(5) . . . . ?
C1_9 C6_9 C6_91 C5_91 -50.3(8) . . . . ?
C2_91 C6_9 C6_91 C5_91 71.6(4) . . . . ?
C5_9 C6_9 C6_91 C1_91 -50.8(3) . . . . ?
C1_9 C6_9 C6_91 C1_91 -159.5(7) . . . . ?
C2_91 C6_9 C6_91 C1_91 -37.54(17) . . . . ?
C1_91 C6_9 C6_91 C2_9 95.5(5) . . . . ?
C5_9 C6_9 C6_91 C2_9 44.7(7) . . . . ?
C1_9 C6_9 C6_91 C2_9 -63.9(8) . . . . ?
C2_91 C6_9 C6_91 C2_9 58.0(6) . . . . ?
C1_9 C5_91 C6_91 C6_9 73.1(11) . . . . ?
C4_91 C5_91 C6_91 C6_9 -50.8(3) . . . . ?
C3_9 C5_91 C6_91 C6_9 -64.0(5) . . . . ?
C1_9 C5_91 C6_91 C1_91 123.9(12) . . . . ?
C4_91 C5_91 C6_91 C1_91 0.0 . . . . ?
C3_9 C5_91 C6_91 C1_91 -13.2(3) . . . . ?
C1_9 C5_91 C6_91 C2_9 -174(2) . . . . ?
C4_91 C5_91 C6_91 C2_9 62.4(13) . . . . ?
C3_9 C5_91 C6_91 C2_9 49.2(11) . . . . ?
C5_9 C1_91 C6_91 C6_9 51.6(4) . . . . ?
C2_91 C1_91 C6_91 C6_9 95.3(4) . . . . ?
C1_9 C1_91 C6_91 C6_9 28.8(11) . . . . ?
C6_9 C1_91 C6_91 C5_91 -95.3(4) . . . . ?
C5_9 C1_91 C6_91 C5_91 -43.7(3) . . . . ?
C2_91 C1_91 C6_91 C5_91 0.0 . . . . ?
C1_9 C1_91 C6_91 C5_91 -66.5(12) . . . . ?
C6_9 C1_91 C6_91 C2_9 -107.8(6) . . . . ?
C5_9 C1_91 C6_91 C2_9 -56.2(5) . . . . ?
C2_91 C1_91 C6_91 C2_9 -12.5(4) . . . . ?
C1_9 C1_91 C6_91 C2_9 -79.0(13) . . . . ?
C4_91 C2_9 C6_91 C6_9 -21.2(10) . . . . ?
C3_9 C2_9 C6_91 C6_9 -43.1(7) . . . . ?
C1_9 C2_9 C6_91 C6_9 78.4(10) . . . . ?
C4_91 C2_9 C6_91 C5_91 -94.0(17) . . . . ?
C3_9 C2_9 C6_91 C5_91 -116.0(15) . . . . ?
C1_9 C2_9 C6_91 C5_91 6(2) . . . . ?
C4_91 C2_9 C6_91 C1_91 29.3(9) . . . . ?
C3_9 C2_9 C6_91 C1_91 7.3(6) . . . . ?
C1_9 C2_9 C6_91 C1_91 128.8(11) . . . . ?
C3_101 C1_10 C2_10 C4_101 -13.9(12) . . . . ?
C6_10 C1_10 C2_10 C4_101 19.8(6) . . . . ?
C3_101 C1_10 C2_10 C3_10 -33.7(15) . . . . ?
C4_101 C1_10 C2_10 C3_10 -19.8(6) . . . . ?
C6_10 C1_10 C2_10 C3_10 0.0 . . . . ?
C4_101 C2_10 C3_10 C4_10 -13.9(4) . . . . ?
C1_10 C2_10 C3_10 C4_10 0.0 . . . . ?
C4_101 C2_10 C3_10 C5_101 -8.3(3) . . . . ?
C1_10 C2_10 C3_10 C5_101 5.5(4) . . . . ?
C1_10 C2_10 C3_10 C4_101 13.9(4) . . . . ?
C2_10 C3_10 C4_10 C5_101 13.2(9) . . . . ?
C4_101 C3_10 C4_10 C5_101 3.5(7) . . . . ?
C2_10 C3_10 C4_10 C5_10 0.0 . . . . ?
C5_101 C3_10 C4_10 C5_10 -13.2(9) . . . . ?
C4_101 C3_10 C4_10 C5_10 -9.6(3) . . . . ?
C2_10 C3_10 C4_10 C6_101 -2.7(6) . . . . ?
C5_101 C3_10 C4_10 C6_101 -15.9(5) . . . . ?
C4_101 C3_10 C4_10 C6_101 -12.3(6) . . . . ?
C2_10 C3_10 C4_10 C4_101 9.6(3) . . . . ?
C5_101 C3_10 C4_10 C4_101 -3.5(7) . . . . ?
C5_101 C4_10 C5_10 C6_101 161(3) . . . . ?
C3_10 C4_10 C5_10 C6_101 -175.1(11) . . . . ?
C4_101 C4_10 C5_10 C6_101 176.1(12) . . . . ?
C3_10 C4_10 C5_10 C5_101 24.2(16) . . . . ?
C6_101 C4_10 C5_10 C5_101 -161(3) . . . . ?
C4_101 C4_10 C5_10 C5_101 15.4(14) . . . . ?
C5_101 C4_10 C5_10 C6_10 -24.2(16) . . . . ?
C3_10 C4_10 C5_10 C6_10 0.0 . . . . ?
C6_101 C4_10 C5_10 C6_10 175.1(11) . . . . ?
C4_101 C4_10 C5_10 C6_10 -8.8(3) . . . . ?
C5_101 C4_10 C5_10 C4_101 -15.4(14) . . . . ?
C3_10 C4_10 C5_10 C4_101 8.8(3) . . . . ?
C6_101 C4_10 C5_10 C4_101 -176.1(12) . . . . ?
C6_101 C5_10 C6_10 C3_101 -163.9(17) . . . . ?
C5_101 C5_10 C6_10 C3_101 13.4(12) . . . . ?
C4_10 C5_10 C6_10 C3_101 22.5(11) . . . . ?
C1_101 C5_10 C6_10 C3_101 -162.9(13) . . . . ?
C4_101 C5_10 C6_10 C3_101 11.5(9) . . . . ?
C6_101 C5_10 C6_10 C2_101 -5.5(14) . . . . ?
C5_101 C5_10 C6_10 C2_101 171.7(9) . . . . ?
C4_10 C5_10 C6_10 C2_101 -179.1(6) . . . . ?
C1_101 C5_10 C6_10 C2_101 -4.6(4) . . . . ?
C4_101 C5_10 C6_10 C2_101 169.9(8) . . . . ?
C6_101 C5_10 C6_10 C1_10 173.6(14) . . . . ?
C5_101 C5_10 C6_10 C1_10 -9.1(6) . . . . ?
C4_10 C5_10 C6_10 C1_10 0.0 . . . . ?
C1_101 C5_10 C6_10 C1_10 174.5(4) . . . . ?
C4_101 C5_10 C6_10 C1_10 -11.0(3) . . . . ?
C6_101 C5_10 C6_10 C4_101 -175.4(15) . . . . ?
C5_101 C5_10 C6_10 C4_101 1.8(5) . . . . ?
C4_10 C5_10 C6_10 C4_101 11.0(3) . . . . ?
C1_101 C5_10 C6_10 C4_101 -174.5(6) . . . . ?
C6_101 C5_10 C6_10 C1_101 -0.9(11) . . . . ?
C5_101 C5_10 C6_10 C1_101 176.3(9) . . . . ?
C4_10 C5_10 C6_10 C1_101 -174.5(4) . . . . ?
C4_101 C5_10 C6_10 C1_101 174.5(6) . . . . ?
C6_101 C5_10 C6_10 C5_101 -177(2) . . . . ?
C4_10 C5_10 C6_10 C5_101 9.1(6) . . . . ?
C1_101 C5_10 C6_10 C5_101 -176.3(9) . . . . ?
C4_101 C5_10 C6_10 C5_101 -1.8(5) . . . . ?
C5_101 C5_10 C6_10 C6_101 177.2(19) . . . . ?
C4_10 C5_10 C6_10 C6_101 -173.6(14) . . . . ?
C1_101 C5_10 C6_10 C6_101 0.9(11) . . . . ?
C4_101 C5_10 C6_10 C6_101 175.4(15) . . . . ?
C4_101 C1_10 C6_10 C3_101 -143.0(14) . . . . ?
C2_10 C1_10 C6_10 C3_101 -159.8(10) . . . . ?
C3_101 C1_10 C6_10 C2_101 -21.1(7) . . . . ?
C4_101 C1_10 C6_10 C2_101 -164.1(9) . . . . ?
C2_10 C1_10 C6_10 C2_101 179.2(6) . . . . ?
C3_101 C1_10 C6_10 C5_10 159.8(10) . . . . ?
C4_101 C1_10 C6_10 C5_10 16.7(5) . . . . ?
C2_10 C1_10 C6_10 C5_10 0.0 . . . . ?
C3_101 C1_10 C6_10 C4_101 143.0(14) . . . . ?
C2_10 C1_10 C6_10 C4_101 -16.7(5) . . . . ?
C3_101 C1_10 C6_10 C5_101 155.1(11) . . . . ?
C4_101 C1_10 C6_10 C5_101 12.1(4) . . . . ?
C2_10 C1_10 C6_10 C5_101 -4.7(3) . . . . ?
C3_101 C1_10 C6_10 C6_101 161.9(11) . . . . ?
C4_101 C1_10 C6_10 C6_101 18.9(6) . . . . ?
C2_10 C1_10 C6_10 C6_101 2.1(5) . . . . ?
C6_101 C5_10 C1_101 C2_101 -177.7(7) . . . . ?
C5_101 C5_10 C1_101 C2_101 -10(3) . . . . ?
C6_10 C5_10 C1_101 C2_101 3.0(3) . . . . ?
C4_101 C5_10 C1_101 C2_101 -1.6(5) . . . . ?
C5_101 C5_10 C1_101 C6_101 168(4) . . . . ?
C6_10 C5_10 C1_101 C6_101 -179.3(9) . . . . ?
C4_101 C5_10 C1_101 C6_101 176.1(12) . . . . ?
C6_101 C5_10 C1_101 C6_10 179.3(9) . . . . ?
C5_101 C5_10 C1_101 C6_10 -13(3) . . . . ?
C4_101 C5_10 C1_101 C6_10 -4.6(5) . . . . ?
C3_101 C6_10 C1_101 C2_101 -11.1(9) . . . . ?
C5_10 C6_10 C1_101 C2_101 -175.5(4) . . . . ?
C4_101 C6_10 C1_101 C2_101 -166.8(11) . . . . ?
C5_101 C6_10 C1_101 C2_101 -173.6(5) . . . . ?
C6_101 C6_10 C1_101 C2_101 -175.8(3) . . . . ?
C3_101 C6_10 C1_101 C6_101 164.7(13) . . . . ?
C2_101 C6_10 C1_101 C6_101 175.8(3) . . . . ?
C5_10 C6_10 C1_101 C6_101 0.3(4) . . . . ?
C4_101 C6_10 C1_101 C6_101 9.0(7) . . . . ?
C5_101 C6_10 C1_101 C6_101 2.18(18) . . . . ?
C3_101 C6_10 C1_101 C5_10 164.4(12) . . . . ?
C2_101 C6_10 C1_101 C5_10 175.5(4) . . . . ?
C4_101 C6_10 C1_101 C5_10 8.7(9) . . . . ?
C5_101 C6_10 C1_101 C5_10 1.9(5) . . . . ?
C6_101 C6_10 C1_101 C5_10 -0.3(4) . . . . ?
C3_101 C6_10 C2_101 C1_101 174.0(5) . . . . ?
C5_10 C6_10 C2_101 C1_101 4.6(4) . . . . ?
C1_10 C6_10 C2_101 C1_101 -174.5(4) . . . . ?
C4_101 C6_10 C2_101 C1_101 159.4(16) . . . . ?
C5_101 C6_10 C2_101 C1_101 13.5(11) . . . . ?
C6_101 C6_10 C2_101 C1_101 3.2(3) . . . . ?
C5_10 C6_10 C2_101 C3_101 -169.4(8) . . . . ?
C1_10 C6_10 C2_101 C3_101 11.5(4) . . . . ?
C4_101 C6_10 C2_101 C3_101 -14.6(12) . . . . ?
C1_101 C6_10 C2_101 C3_101 -174.0(5) . . . . ?
C5_101 C6_10 C2_101 C3_101 -160.4(16) . . . . ?
C6_101 C6_10 C2_101 C3_101 -170.8(8) . . . . ?
C6_101 C1_101 C2_101 C6_10 -4.7(4) . . . . ?
C5_10 C1_101 C2_101 C6_10 -3.7(3) . . . . ?
C6_101 C1_101 C2_101 C3_101 0.0 . . . . ?
C5_10 C1_101 C2_101 C3_101 1.1(3) . . . . ?
C6_10 C1_101 C2_101 C3_101 4.7(4) . . . . ?
C4_101 C1_10 C3_101 C6_10 35.4(13) . . . . ?
C2_10 C1_10 C3_101 C6_10 47(2) . . . . ?
C4_101 C1_10 C3_101 C2_101 65.0(17) . . . . ?
C2_10 C1_10 C3_101 C2_101 76(2) . . . . ?
C6_10 C1_10 C3_101 C2_101 29.6(7) . . . . ?
C2_10 C1_10 C3_101 C4_101 11.3(9) . . . . ?
C6_10 C1_10 C3_101 C4_101 -35.4(13) . . . . ?
C2_101 C6_10 C3_101 C1_10 161.6(6) . . . . ?
C5_10 C6_10 C3_101 C1_10 -36.8(17) . . . . ?
C4_101 C6_10 C3_101 C1_10 -24.7(10) . . . . ?
C1_101 C6_10 C3_101 C1_10 171.2(7) . . . . ?
C5_101 C6_10 C3_101 C1_10 -29.0(12) . . . . ?
C6_101 C6_10 C3_101 C1_10 -50(3) . . . . ?
C5_10 C6_10 C3_101 C2_101 161.6(13) . . . . ?
C1_10 C6_10 C3_101 C2_101 -161.6(6) . . . . ?
C4_101 C6_10 C3_101 C2_101 173.7(5) . . . . ?
C1_101 C6_10 C3_101 C2_101 9.6(8) . . . . ?
C5_101 C6_10 C3_101 C2_101 169.5(9) . . . . ?
C6_101 C6_10 C3_101 C2_101 148(2) . . . . ?
C2_101 C6_10 C3_101 C4_101 -173.7(5) . . . . ?
C5_10 C6_10 C3_101 C4_101 -12.1(9) . . . . ?
C1_10 C6_10 C3_101 C4_101 24.7(10) . . . . ?
C1_101 C6_10 C3_101 C4_101 -164.1(13) . . . . ?
C5_101 C6_10 C3_101 C4_101 -4.3(3) . . . . ?
C6_101 C6_10 C3_101 C4_101 -25.4(19) . . . . ?
C6_10 C2_101 C3_101 C1_10 -38.4(10) . . . . ?
C1_101 C2_101 C3_101 C1_10 -45.1(13) . . . . ?
C1_101 C2_101 C3_101 C6_10 -6.8(6) . . . . ?
C6_10 C2_101 C3_101 C4_101 6.8(6) . . . . ?
C1_101 C2_101 C3_101 C4_101 0.0 . . . . ?
C3_101 C1_10 C4_101 C2_10 174.2(5) . . . . ?
C6_10 C1_10 C4_101 C2_10 -161.8(5) . . . . ?
C3_101 C1_10 C4_101 C5_101 -52.9(15) . . . . ?
C2_10 C1_10 C4_101 C5_101 132.9(12) . . . . ?
C6_10 C1_10 C4_101 C5_101 -28.8(8) . . . . ?
C2_10 C1_10 C4_101 C3_101 -174.2(5) . . . . ?
C6_10 C1_10 C4_101 C3_101 24.1(9) . . . . ?
C3_101 C1_10 C4_101 C6_10 -24.1(9) . . . . ?
C2_10 C1_10 C4_101 C6_10 161.8(5) . . . . ?
C3_101 C1_10 C4_101 C3_10 -163.2(6) . . . . ?
C2_10 C1_10 C4_101 C3_10 22.6(6) . . . . ?
C6_10 C1_10 C4_101 C3_10 -139.1(10) . . . . ?
C3_101 C1_10 C4_101 C5_10 -36.6(12) . . . . ?
C2_10 C1_10 C4_101 C5_10 149.2(9) . . . . ?
C6_10 C1_10 C4_101 C5_10 -12.6(4) . . . . ?
C3_101 C1_10 C4_101 C4_10 -78.2(16) . . . . ?
C2_10 C1_10 C4_101 C4_10 107.6(14) . . . . ?
C6_10 C1_10 C4_101 C4_10 -54.1(11) . . . . ?
C3_10 C2_10 C4_101 C1_10 162.6(5) . . . . ?
C3_10 C2_10 C4_101 C5_101 10.3(4) . . . . ?
C1_10 C2_10 C4_101 C5_101 -152.3(8) . . . . ?
C3_10 C2_10 C4_101 C3_101 166.2(5) . . . . ?
C1_10 C2_10 C4_101 C3_101 3.6(3) . . . . ?
C3_10 C2_10 C4_101 C6_10 129.4(13) . . . . ?
C1_10 C2_10 C4_101 C6_10 -33.2(9) . . . . ?
C1_10 C2_10 C4_101 C3_10 -162.6(5) . . . . ?
C3_10 C2_10 C4_101 C5_10 33.0(10) . . . . ?
C1_10 C2_10 C4_101 C5_10 -129.6(14) . . . . ?
C3_10 C2_10 C4_101 C4_10 9.1(3) . . . . ?
C1_10 C2_10 C4_101 C4_10 -153.5(8) . . . . ?
C6_10 C3_101 C4_101 C1_10 -143.5(13) . . . . ?
C2_101 C3_101 C4_101 C1_10 -149.0(10) . . . . ?
C1_10 C3_101 C4_101 C2_10 -6.5(6) . . . . ?
C6_10 C3_101 C4_101 C2_10 -150.0(10) . . . . ?
C2_101 C3_101 C4_101 C2_10 -155.5(7) . . . . ?
C1_10 C3_101 C4_101 C5_101 149.0(10) . . . . ?
C6_10 C3_101 C4_101 C5_101 5.5(5) . . . . ?
C2_101 C3_101 C4_101 C5_101 0.0 . . . . ?
C1_10 C3_101 C4_101 C6_10 143.5(13) . . . . ?
C2_101 C3_101 C4_101 C6_10 -5.5(5) . . . . ?
C1_10 C3_101 C4_101 C3_10 60.2(19) . . . . ?
C6_10 C3_101 C4_101 C3_10 -83.3(19) . . . . ?
C2_101 C3_101 C4_101 C3_10 -88.8(18) . . . . ?
C1_10 C3_101 C4_101 C5_10 148.1(11) . . . . ?
C6_10 C3_101 C4_101 C5_10 4.6(4) . . . . ?
C2_101 C3_101 C4_101 C5_10 -0.9(3) . . . . ?
C1_10 C3_101 C4_101 C4_10 142.2(11) . . . . ?
C6_10 C3_101 C4_101 C4_10 -1.2(6) . . . . ?
C2_101 C3_101 C4_101 C4_10 -6.8(5) . . . . ?
C3_101 C6_10 C4_101 C1_10 20.8(8) . . . . ?
C2_101 C6_10 C4_101 C1_10 36.3(19) . . . . ?
C5_10 C6_10 C4_101 C1_10 -165.4(4) . . . . ?
C1_101 C6_10 C4_101 C1_10 -173.1(6) . . . . ?
C5_101 C6_10 C4_101 C1_10 -164.1(5) . . . . ?
C6_101 C6_10 C4_101 C1_10 -166.5(4) . . . . ?
C3_101 C6_10 C4_101 C2_10 56.2(15) . . . . ?
C2_101 C6_10 C4_101 C2_10 72(2) . . . . ?
C5_10 C6_10 C4_101 C2_10 -129.9(13) . . . . ?
C1_10 C6_10 C4_101 C2_10 35.4(10) . . . . ?
C1_101 C6_10 C4_101 C2_10 -137.6(12) . . . . ?
C5_101 C6_10 C4_101 C2_10 -128.7(13) . . . . ?
C6_101 C6_10 C4_101 C2_10 -131.0(12) . . . . ?
C3_101 C6_10 C4_101 C5_101 -175.1(4) . . . . ?
C2_101 C6_10 C4_101 C5_101 -159.6(16) . . . . ?
C5_10 C6_10 C4_101 C5_101 -1.2(3) . . . . ?
C1_10 C6_10 C4_101 C5_101 164.1(5) . . . . ?
C1_101 C6_10 C4_101 C5_101 -9.0(7) . . . . ?
C6_101 C6_10 C4_101 C5_101 -2.34(19) . . . . ?
C2_101 C6_10 C4_101 C3_101 15.5(12) . . . . ?
C5_10 C6_10 C4_101 C3_101 173.9(5) . . . . ?
C1_10 C6_10 C4_101 C3_101 -20.8(8) . . . . ?
C1_101 C6_10 C4_101 C3_101 166.2(11) . . . . ?
C5_101 C6_10 C4_101 C3_101 175.1(4) . . . . ?
C6_101 C6_10 C4_101 C3_101 172.8(6) . . . . ?
C3_101 C6_10 C4_101 C3_10 161.2(7) . . . . ?
C2_101 C6_10 C4_101 C3_10 176.7(13) . . . . ?
C5_10 C6_10 C4_101 C3_10 -24.9(8) . . . . ?
C1_10 C6_10 C4_101 C3_10 140.4(12) . . . . ?
C1_101 C6_10 C4_101 C3_10 -32.6(14) . . . . ?
C5_101 C6_10 C4_101 C3_10 -23.7(9) . . . . ?
C6_101 C6_10 C4_101 C3_10 -26.0(10) . . . . ?
C3_101 C6_10 C4_101 C5_10 -173.9(5) . . . . ?
C2_101 C6_10 C4_101 C5_10 -158.4(16) . . . . ?
C1_10 C6_10 C4_101 C5_10 165.4(4) . . . . ?
C1_101 C6_10 C4_101 C5_10 -7.7(8) . . . . ?
C5_101 C6_10 C4_101 C5_10 1.2(3) . . . . ?
C6_101 C6_10 C4_101 C5_10 -1.1(4) . . . . ?
C3_101 C6_10 C4_101 C4_10 179.1(4) . . . . ?
C2_101 C6_10 C4_101 C4_10 -165.4(15) . . . . ?
C5_10 C6_10 C4_101 C4_10 -7.0(2) . . . . ?
C1_10 C6_10 C4_101 C4_10 158.3(7) . . . . ?
C1_101 C6_10 C4_101 C4_10 -14.7(10) . . . . ?
C5_101 C6_10 C4_101 C4_10 -5.8(4) . . . . ?
C6_101 C6_10 C4_101 C4_10 -8.1(5) . . . . ?
C2_10 C3_10 C4_101 C1_10 -26.6(7) . . . . ?
C4_10 C3_10 C4_101 C1_10 141.1(10) . . . . ?
C5_101 C3_10 C4_101 C1_10 143.0(9) . . . . ?
C4_10 C3_10 C4_101 C2_10 167.8(4) . . . . ?
C5_101 C3_10 C4_101 C2_10 169.6(4) . . . . ?
C2_10 C3_10 C4_101 C5_101 -169.6(4) . . . . ?
C4_10 C3_10 C4_101 C5_101 -1.9(4) . . . . ?
C2_10 C3_10 C4_101 C3_101 -73.5(18) . . . . ?
C4_10 C3_10 C4_101 C3_101 94.3(18) . . . . ?
C5_101 C3_10 C4_101 C3_101 96.2(18) . . . . ?
C2_10 C3_10 C4_101 C6_10 -142.6(11) . . . . ?
C4_10 C3_10 C4_101 C6_10 25.2(8) . . . . ?
C5_101 C3_10 C4_101 C6_10 27.0(10) . . . . ?
C2_10 C3_10 C4_101 C5_10 -161.3(6) . . . . ?
C4_10 C3_10 C4_101 C5_10 6.4(2) . . . . ?
C5_101 C3_10 C4_101 C5_10 8.3(5) . . . . ?
C2_10 C3_10 C4_101 C4_10 -167.8(4) . . . . ?
C5_101 C3_10 C4_101 C4_10 1.9(4) . . . . ?
C5_101 C5_10 C4_101 C1_10 -162.1(7) . . . . ?
C4_10 C5_10 C4_101 C1_10 -154.4(8) . . . . ?
C6_10 C5_10 C4_101 C1_10 15.5(5) . . . . ?
C1_101 C5_10 C4_101 C1_10 21.0(9) . . . . ?
C5_101 C5_10 C4_101 C2_10 -42.0(15) . . . . ?
C4_10 C5_10 C4_101 C2_10 -34.3(10) . . . . ?
C6_10 C5_10 C4_101 C2_10 135.6(13) . . . . ?
C1_101 C5_10 C4_101 C2_10 141.1(11) . . . . ?
C4_10 C5_10 C4_101 C5_101 7.7(7) . . . . ?
C6_10 C5_10 C4_101 C5_101 177.6(6) . . . . ?
C1_101 C5_10 C4_101 C5_101 -176.9(10) . . . . ?
C5_101 C5_10 C4_101 C3_101 178.5(5) . . . . ?
C4_10 C5_10 C4_101 C3_101 -173.9(3) . . . . ?
C6_10 C5_10 C4_101 C3_101 -3.9(3) . . . . ?
C1_101 C5_10 C4_101 C3_101 1.6(5) . . . . ?
C5_101 C5_10 C4_101 C6_10 -177.6(6) . . . . ?
C4_10 C5_10 C4_101 C6_10 -169.9(3) . . . . ?
C1_101 C5_10 C4_101 C6_10 5.5(6) . . . . ?
C5_101 C5_10 C4_101 C3_10 -14.3(8) . . . . ?
C4_10 C5_10 C4_101 C3_10 -6.7(2) . . . . ?
C6_10 C5_10 C4_101 C3_10 163.3(5) . . . . ?
C1_101 C5_10 C4_101 C3_10 168.8(5) . . . . ?
C5_101 C5_10 C4_101 C4_10 -7.7(7) . . . . ?
C6_10 C5_10 C4_101 C4_10 169.9(3) . . . . ?
C1_101 C5_10 C4_101 C4_10 175.4(4) . . . . ?
C5_101 C4_10 C4_101 C1_10 73(2) . . . . ?
C5_10 C4_10 C4_101 C1_10 57.2(12) . . . . ?
C3_10 C4_10 C4_101 C1_10 -113.6(14) . . . . ?
C6_101 C4_10 C4_101 C1_10 58.6(13) . . . . ?
C5_101 C4_10 C4_101 C2_10 175.8(12) . . . . ?
C5_10 C4_10 C4_101 C2_10 160.0(6) . . . . ?
C3_10 C4_10 C4_101 C2_10 -10.7(3) . . . . ?
C6_101 C4_10 C4_101 C2_10 161.4(6) . . . . ?
C5_10 C4_10 C4_101 C5_101 -15.8(14) . . . . ?
C3_10 C4_10 C4_101 C5_101 173.5(13) . . . . ?
C6_101 C4_10 C4_101 C5_101 -14.4(11) . . . . ?
C5_101 C4_10 C4_101 C3_101 24.2(18) . . . . ?
C5_10 C4_10 C4_101 C3_101 8.5(4) . . . . ?
C3_10 C4_10 C4_101 C3_101 -162.3(6) . . . . ?
C6_101 C4_10 C4_101 C3_101 9.8(7) . . . . ?
C5_101 C4_10 C4_101 C6_10 23.4(16) . . . . ?
C5_10 C4_10 C4_101 C6_10 7.7(2) . . . . ?
C3_10 C4_10 C4_101 C6_10 -163.1(5) . . . . ?
C6_101 C4_10 C4_101 C6_10 9.0(6) . . . . ?
C5_101 C4_10 C4_101 C3_10 -173.5(13) . . . . ?
C5_10 C4_10 C4_101 C3_10 170.8(3) . . . . ?
C6_101 C4_10 C4_101 C3_10 172.1(4) . . . . ?
C5_101 C4_10 C4_101 C5_10 15.8(14) . . . . ?
C3_10 C4_10 C4_101 C5_10 -170.8(3) . . . . ?
C6_101 C4_10 C4_101 C5_10 1.4(4) . . . . ?
C3_10 C4_10 C5_101 C5_10 -159.2(13) . . . . ?
C6_101 C4_10 C5_101 C5_10 8.3(11) . . . . ?
C4_101 C4_10 C5_101 C5_10 -154(2) . . . . ?
C5_10 C4_10 C5_101 C6_101 -8.3(11) . . . . ?
C3_10 C4_10 C5_101 C6_101 -167.4(4) . . . . ?
C4_101 C4_10 C5_101 C6_101 -162.0(13) . . . . ?
C5_10 C4_10 C5_101 C4_101 154(2) . . . . ?
C3_10 C4_10 C5_101 C4_101 -5.4(11) . . . . ?
C6_101 C4_10 C5_101 C4_101 162.0(13) . . . . ?
C5_10 C4_10 C5_101 C3_10 159.2(13) . . . . ?
C6_101 C4_10 C5_101 C3_10 167.4(4) . . . . ?
C4_101 C4_10 C5_101 C3_10 5.4(11) . . . . ?
C5_10 C4_10 C5_101 C6_10 64(3) . . . . ?
C3_10 C4_10 C5_101 C6_10 -96(3) . . . . ?
C6_101 C4_10 C5_101 C6_10 72(3) . . . . ?
C4_101 C4_10 C5_101 C6_10 -90(3) . . . . ?
C6_101 C5_10 C5_101 C4_10 -24(3) . . . . ?
C6_10 C5_10 C5_101 C4_10 158.9(14) . . . . ?
C1_101 C5_10 C5_101 C4_10 170.9(18) . . . . ?
C4_101 C5_10 C5_101 C4_10 160.7(17) . . . . ?
C4_10 C5_10 C5_101 C6_101 24(3) . . . . ?
C6_10 C5_10 C5_101 C6_101 -177.4(18) . . . . ?
C1_101 C5_10 C5_101 C6_101 -165(5) . . . . ?
C4_101 C5_10 C5_101 C6_101 -175.6(14) . . . . ?
C6_101 C5_10 C5_101 C4_101 175.6(14) . . . . ?
C4_10 C5_10 C5_101 C4_101 -160.7(17) . . . . ?
C6_10 C5_10 C5_101 C4_101 -1.8(5) . . . . ?
C1_101 C5_10 C5_101 C4_101 10(3) . . . . ?
C6_101 C5_10 C5_101 C3_10 -137.4(15) . . . . ?
C4_10 C5_10 C5_101 C3_10 -114(3) . . . . ?
C6_10 C5_10 C5_101 C3_10 45(2) . . . . ?
C1_101 C5_10 C5_101 C3_10 57(5) . . . . ?
C4_101 C5_10 C5_101 C3_10 47(2) . . . . ?
C6_101 C5_10 C5_101 C6_10 177.4(18) . . . . ?
C4_10 C5_10 C5_101 C6_10 -158.9(14) . . . . ?
C1_101 C5_10 C5_101 C6_10 12(3) . . . . ?
C4_101 C5_10 C5_101 C6_10 1.8(5) . . . . ?
C1_10 C4_101 C5_101 C4_10 -128.9(18) . . . . ?
C2_10 C4_101 C5_101 C4_10 -4.6(13) . . . . ?
C3_101 C4_101 C5_101 C4_10 -159.9(15) . . . . ?
C6_10 C4_101 C5_101 C4_10 -156.2(16) . . . . ?
C3_10 C4_101 C5_101 C4_10 5.4(11) . . . . ?
C5_10 C4_101 C5_101 C4_10 -158(2) . . . . ?
C1_10 C4_101 C5_101 C5_10 29.2(11) . . . . ?
C2_10 C4_101 C5_101 C5_10 153.5(10) . . . . ?
C3_101 C4_101 C5_101 C5_10 -1.8(6) . . . . ?
C6_10 C4_101 C5_101 C5_10 1.8(5) . . . . ?
C3_10 C4_101 C5_101 C5_10 163.5(10) . . . . ?
C4_10 C4_101 C5_101 C5_10 158(2) . . . . ?
C1_10 C4_101 C5_101 C6_101 30.9(9) . . . . ?
C2_10 C4_101 C5_101 C6_101 155.2(7) . . . . ?
C3_101 C4_101 C5_101 C6_101 0.0 . . . . ?
C6_10 C4_101 C5_101 C6_101 3.6(3) . . . . ?
C3_10 C4_101 C5_101 C6_101 165.3(5) . . . . ?
C5_10 C4_101 C5_101 C6_101 1.8(6) . . . . ?
C4_10 C4_101 C5_101 C6_101 159.9(15) . . . . ?
C1_10 C4_101 C5_101 C3_10 -134.3(12) . . . . ?
C2_10 C4_101 C5_101 C3_10 -10.0(4) . . . . ?
C3_101 C4_101 C5_101 C3_10 -165.3(5) . . . . ?
C6_10 C4_101 C5_101 C3_10 -161.7(7) . . . . ?
C5_10 C4_101 C5_101 C3_10 -163.5(10) . . . . ?
C4_10 C4_101 C5_101 C3_10 -5.4(11) . . . . ?
C1_10 C4_101 C5_101 C6_10 27.3(8) . . . . ?
C2_10 C4_101 C5_101 C6_10 151.6(9) . . . . ?
C3_101 C4_101 C5_101 C6_10 -3.6(3) . . . . ?
C3_10 C4_101 C5_101 C6_10 161.7(7) . . . . ?
C5_10 C4_101 C5_101 C6_10 -1.8(5) . . . . ?
C4_10 C4_101 C5_101 C6_10 156.2(16) . . . . ?
C2_10 C3_10 C5_101 C4_10 -168.5(8) . . . . ?
C4_101 C3_10 C5_101 C4_10 -175.7(9) . . . . ?
C2_10 C3_10 C5_101 C5_10 -45(2) . . . . ?
C4_10 C3_10 C5_101 C5_10 124(3) . . . . ?
C4_101 C3_10 C5_101 C5_10 -52(2) . . . . ?
C2_10 C3_10 C5_101 C6_101 -112.3(16) . . . . ?
C4_10 C3_10 C5_101 C6_101 56.3(15) . . . . ?
C4_101 C3_10 C5_101 C6_101 -119.4(16) . . . . ?
C2_10 C3_10 C5_101 C4_101 7.1(3) . . . . ?
C4_10 C3_10 C5_101 C4_101 175.7(9) . . . . ?
C2_10 C3_10 C5_101 C6_10 -8.2(5) . . . . ?
C4_10 C3_10 C5_101 C6_10 160.4(13) . . . . ?
C4_101 C3_10 C5_101 C6_10 -15.3(5) . . . . ?
C3_101 C6_10 C5_101 C4_10 111(3) . . . . ?
C2_101 C6_10 C5_101 C4_10 -91(4) . . . . ?
C5_10 C6_10 C5_101 C4_10 -76(3) . . . . ?
C1_10 C6_10 C5_101 C4_10 96(3) . . . . ?
C4_101 C6_10 C5_101 C4_10 106(3) . . . . ?
C1_101 C6_10 C5_101 C4_10 -80(3) . . . . ?
C6_101 C6_10 C5_101 C4_10 -77(3) . . . . ?
C3_101 C6_10 C5_101 C5_10 -172.4(7) . . . . ?
C2_101 C6_10 C5_101 C5_10 -15.0(16) . . . . ?
C1_10 C6_10 C5_101 C5_10 172.1(5) . . . . ?
C4_101 C6_10 C5_101 C5_10 -177.6(6) . . . . ?
C1_101 C6_10 C5_101 C5_10 -3.2(8) . . . . ?
C6_101 C6_10 C5_101 C5_10 -0.9(7) . . . . ?
C3_101 C6_10 C5_101 C6_101 -171.4(7) . . . . ?
C2_101 C6_10 C5_101 C6_101 -14.1(11) . . . . ?
C5_10 C6_10 C5_101 C6_101 0.9(7) . . . . ?
C1_10 C6_10 C5_101 C6_101 173.0(3) . . . . ?
C4_101 C6_10 C5_101 C6_101 -176.7(3) . . . . ?
C1_101 C6_10 C5_101 C6_101 -2.27(19) . . . . ?
C3_101 C6_10 C5_101 C4_101 5.3(4) . . . . ?
C2_101 C6_10 C5_101 C4_101 162.6(14) . . . . ?
C5_10 C6_10 C5_101 C4_101 177.6(6) . . . . ?
C1_10 C6_10 C5_101 C4_101 -10.3(3) . . . . ?
C1_101 C6_10 C5_101 C4_101 174.4(5) . . . . ?
C6_101 C6_10 C5_101 C4_101 176.7(3) . . . . ?
C3_101 C6_10 C5_101 C3_10 23.7(10) . . . . ?
C2_101 C6_10 C5_101 C3_10 -178.9(11) . . . . ?
C5_10 C6_10 C5_101 C3_10 -163.9(11) . . . . ?
C1_10 C6_10 C5_101 C3_10 8.1(5) . . . . ?
C4_101 C6_10 C5_101 C3_10 18.4(7) . . . . ?
C1_101 C6_10 C5_101 C3_10 -167.2(5) . . . . ?
C6_101 C6_10 C5_101 C3_10 -164.9(5) . . . . ?
C4_10 C5_10 C6_101 C5_101 -9.2(12) . . . . ?
C6_10 C5_10 C6_101 C5_101 177(2) . . . . ?
C1_101 C5_10 C6_101 C5_101 175.6(14) . . . . ?
C5_101 C5_10 C6_101 C1_101 -175.6(14) . . . . ?
C4_10 C5_10 C6_101 C1_101 175.1(4) . . . . ?
C6_10 C5_10 C6_101 C1_101 0.9(11) . . . . ?
C5_101 C5_10 C6_101 C4_10 9.2(12) . . . . ?
C6_10 C5_10 C6_101 C4_10 -174.2(13) . . . . ?
C1_101 C5_10 C6_101 C4_10 -175.1(4) . . . . ?
C5_101 C5_10 C6_101 C6_10 -177(2) . . . . ?
C4_10 C5_10 C6_101 C6_10 174.2(13) . . . . ?
C1_101 C5_10 C6_101 C6_10 -0.9(11) . . . . ?
C4_10 C5_101 C6_101 C5_10 160(3) . . . . ?
C4_101 C5_101 C6_101 C5_10 -5.0(16) . . . . ?
C3_10 C5_101 C6_101 C5_10 108(3) . . . . ?
C6_10 C5_101 C6_101 C5_10 -2.1(15) . . . . ?
C4_10 C5_101 C6_101 C1_101 164.8(11) . . . . ?
C5_10 C5_101 C6_101 C1_101 5.0(16) . . . . ?
C4_101 C5_101 C6_101 C1_101 0.0 . . . . ?
C3_10 C5_101 C6_101 C1_101 112.7(17) . . . . ?
C6_10 C5_101 C6_101 C1_101 2.9(2) . . . . ?
C5_10 C5_101 C6_101 C4_10 -160(3) . . . . ?
C4_101 C5_101 C6_101 C4_10 -164.8(11) . . . . ?
C3_10 C5_101 C6_101 C4_10 -52.1(14) . . . . ?
C6_10 C5_101 C6_101 C4_10 -161.9(12) . . . . ?
C4_10 C5_101 C6_101 C6_10 161.9(12) . . . . ?
C5_10 C5_101 C6_101 C6_10 2.1(15) . . . . ?
C4_101 C5_101 C6_101 C6_10 -2.9(2) . . . . ?
C3_10 C5_101 C6_101 C6_10 109.8(18) . . . . ?
C2_101 C1_101 C6_101 C5_10 2.6(8) . . . . ?
C6_10 C1_101 C6_101 C5_10 -0.6(7) . . . . ?
C2_101 C1_101 C6_101 C5_101 0.0 . . . . ?
C5_10 C1_101 C6_101 C5_101 -2.6(8) . . . . ?
C6_10 C1_101 C6_101 C5_101 -3.2(3) . . . . ?
C2_101 C1_101 C6_101 C4_10 8.8(7) . . . . ?
C5_10 C1_101 C6_101 C4_10 6.1(4) . . . . ?
C6_10 C1_101 C6_101 C4_10 5.5(6) . . . . ?
C2_101 C1_101 C6_101 C6_10 3.2(3) . . . . ?
C5_10 C1_101 C6_101 C6_10 0.6(7) . . . . ?
C5_101 C4_10 C6_101 C5_10 -13.3(17) . . . . ?
C3_10 C4_10 C6_101 C5_10 6.6(15) . . . . ?
C4_101 C4_10 C6_101 C5_10 -3.6(11) . . . . ?
C5_10 C4_10 C6_101 C5_101 13.3(17) . . . . ?
C3_10 C4_10 C6_101 C5_101 19.9(7) . . . . ?
C4_101 C4_10 C6_101 C5_101 9.7(7) . . . . ?
C5_101 C4_10 C6_101 C1_101 -21.0(16) . . . . ?
C5_10 C4_10 C6_101 C1_101 -7.7(6) . . . . ?
C3_10 C4_10 C6_101 C1_101 -1.1(12) . . . . ?
C4_101 C4_10 C6_101 C1_101 -11.3(9) . . . . ?
C5_101 C4_10 C6_101 C6_10 -16.4(11) . . . . ?
C5_10 C4_10 C6_101 C6_10 -3.2(7) . . . . ?
C3_10 C4_10 C6_101 C6_10 3.5(8) . . . . ?
C4_101 C4_10 C6_101 C6_10 -6.8(4) . . . . ?
C3_101 C6_10 C6_101 C5_10 28(3) . . . . ?
C2_101 C6_10 C6_101 C5_10 175.1(13) . . . . ?
C1_10 C6_10 C6_101 C5_10 -7.7(17) . . . . ?
C4_101 C6_10 C6_101 C5_10 4.6(15) . . . . ?
C1_101 C6_10 C6_101 C5_10 178.9(13) . . . . ?
C5_101 C6_10 C6_101 C5_10 2.0(14) . . . . ?
C3_101 C6_10 C6_101 C5_101 26.4(19) . . . . ?
C2_101 C6_10 C6_101 C5_101 173.1(6) . . . . ?
C5_10 C6_10 C6_101 C5_101 -2.0(14) . . . . ?
C1_10 C6_10 C6_101 C5_101 -9.7(4) . . . . ?
C4_101 C6_10 C6_101 C5_101 2.5(2) . . . . ?
C1_101 C6_10 C6_101 C5_101 176.9(3) . . . . ?
C3_101 C6_10 C6_101 C1_101 -150(2) . . . . ?
C2_101 C6_10 C6_101 C1_101 -3.8(3) . . . . ?
C5_10 C6_10 C6_101 C1_101 -178.9(13) . . . . ?
C1_10 C6_10 C6_101 C1_101 173.4(5) . . . . ?
C4_101 C6_10 C6_101 C1_101 -174.4(5) . . . . ?
C5_101 C6_10 C6_101 C1_101 -176.9(3) . . . . ?
C3_101 C6_10 C6_101 C4_10 33(2) . . . . ?
C2_101 C6_10 C6_101 C4_10 179.7(6) . . . . ?
C5_10 C6_10 C6_101 C4_10 4.6(10) . . . . ?
C1_10 C6_10 C6_101 C4_10 -3.1(7) . . . . ?
C4_101 C6_10 C6_101 C4_10 9.2(6) . . . . ?
C1_101 C6_10 C6_101 C4_10 -176.5(4) . . . . ?
C5_101 C6_10 C6_101 C4_10 6.6(5) . . . . ?
C1_14 C2_14 C3_14 C4_14 179(2) . . . . ?
C2_14 C3_14 C4_14 C5_14 179(2) . . . . ?
C3_14 C4_14 C5_14 C6_14 -179(2) . . . . ?
C13_12 N5_11 C4_111 N4_11 -160.7(6) . . . . ?
C13_13 N5_11 C4_111 N4_11 -166.7(7) . . . . ?
C6_111 N5_11 C4_111 N4_11 0.0(2) . . . . ?
C13_12 N5_11 C4_111 B1_8 21.5(6) . . . . ?
C13_13 N5_11 C4_111 B1_8 15.6(7) . . . . ?
C6_111 N5_11 C4_111 B1_8 -177.76(17) . . . . ?
C4_11 N4_11 C4_111 N5_11 172.73(16) . . . . ?
C5_111 N4_11 C4_111 N5_11 -4.4(2) . . . . ?
C4_11 N4_11 C4_111 B1_8 -9.4(3) . . . . ?
C5_111 N4_11 C4_111 B1_8 173.45(16) . . . . ?
N1_8 B1_8 C4_111 N5_11 32.3(3) . . . . ?
C1_6 B1_8 C4_111 N5_11 -90.2(2) . . . . ?
N1_8 B1_8 C4_111 N4_11 -145.10(17) . . . . ?
C1_6 B1_8 C4_111 N4_11 92.4(2) . . . . ?
C4_111 N4_11 C5_111 C6_111 6.7(2) . . . . ?
C4_11 N4_11 C5_111 C6_111 -170.78(16) . . . . ?
C4_111 N5_11 C6_111 C5_111 4.0(2) . . . . ?
C13_12 N5_11 C6_111 C5_111 166.1(4) . . . . ?
C13_13 N5_11 C6_111 C5_111 172.0(6) . . . . ?
N4_11 C5_111 C6_111 N5_11 -5.97(19) . . . . ?
C4_5 N4_5 C4_51 N5_5 -169.10(17) . . . . ?
C5_51 N4_5 C4_51 N5_5 3.2(2) . . . . ?
C4_5 N4_5 C4_51 B1_3 16.4(3) . . . . ?
C5_51 N4_5 C4_51 B1_3 -171.27(17) . . . . ?
C13_5 N5_5 C4_51 N4_5 160.19(17) . . . . ?
C6_51 N5_5 C4_51 N4_5 -5.0(2) . . . . ?
C13_5 N5_5 C4_51 B1_3 -25.6(3) . . . . ?
C6_51 N5_5 C4_51 B1_3 169.29(17) . . . . ?
N1_4 B1_3 C4_51 N4_5 139.11(17) . . . . ?
C1_1 B1_3 C4_51 N4_5 -98.7(2) . . . . ?
N1_4 B1_3 C4_51 N5_5 -34.4(2) . . . . ?
C1_1 B1_3 C4_51 N5_5 87.8(2) . . . . ?
C4_51 N4_5 C5_51 C6_51 -0.2(2) . . . . ?
C4_5 N4_5 C5_51 C6_51 172.85(16) . . . . ?
C4_51 N5_5 C6_51 C5_51 4.6(2) . . . . ?
C13_5 N5_5 C6_51 C5_51 -161.67(17) . . . . ?
N4_5 C5_51 C6_51 N5_5 -2.5(2) . . . . ?

_refine_diff_density_max         0.422
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.043


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Photo-sensitive
####################################################################### 
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# 
#######################################################################

data_anre089_ref_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1993152'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_audit_creation_method           'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C56 H48 B2 F3 N5), C6 H6 [+ solvent]'
_chemical_formula_sum            'C118 H102 B4 F6 N10 [+ solvent]'
_chemical_formula_weight         1817.33

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   20.8855(2)
_cell_length_b                   17.84136(11)
_cell_length_c                   29.1284(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 109.8873(11)
_cell_angle_gamma                90.0
_cell_volume                     10206.70(16)
_cell_formula_units_Z            4

_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    30708
_cell_measurement_theta_min      2.9550
_cell_measurement_theta_max      76.6640

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             3816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    0.610
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.74403
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(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            86896
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.2496
_diffrn_reflns_theta_max         72.127

_diffrn_reflns_theta_full        71.9829
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20046
_reflns_number_gt                15396
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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.

The structure contained highly disordered solvent which could not be modelled adequately
and was removed using the Platon programme Squeeze. 
The number of electrons squeezed per unit cell was 205, which is equivalent to ca. 5 molecules of benzene.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0722P)²+6.9006P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20046
_refine_ls_number_parameters     1264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1461
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_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
C3 C 0.37906(11) 0.22909(12) 0.61432(8) 0.0265(4) Uani 1 1 d . . . . .
H3 H 0.346279 0.213173 0.585448 0.032 Uiso 1 1 calc R U . . .
C5 C 0.60089(11) 0.57853(12) 0.61607(8) 0.0298(5) Uani 1 1 d . . . . .
H5A H 0.567862 0.613442 0.620492 0.036 Uiso 1 1 calc R U . . .
H5AB H 0.597543 0.578622 0.582030 0.036 Uiso 1 1 calc R U . . .
C1_1 C 0.32259(10) 0.48544(11) 0.81726(7) 0.0224(4) Uani 1 1 d . . . . .
C2_1 C 0.25396(10) 0.51268(11) 0.79326(7) 0.0225(4) Uani 1 1 d . . . . .
C3_1 C 0.21873(10) 0.49866(11) 0.74298(7) 0.0221(4) Uani 1 1 d . . . . .
C4_1 C 0.15120(10) 0.52690(11) 0.72140(8) 0.0238(4) Uani 1 1 d . . . . .
C5_1 C 0.11026(11) 0.51424(12) 0.67150(8) 0.0282(4) Uani 1 1 d . . . . .
H5_1 H 0.127845 0.485533 0.651919 0.034 Uiso 1 1 calc R U . . .
C6_1 C 0.04607(11) 0.54314(13) 0.65179(9) 0.0327(5) Uani 1 1 d . . . . .
H6_1 H 0.020952 0.533863 0.619204 0.039 Uiso 1 1 calc R U . . .
C7_1 C 0.01731(11) 0.58704(13) 0.68039(9) 0.0339(5) Uani 1 1 d . . . . .
H7_1 H -0.026067 0.607205 0.666453 0.041 Uiso 1 1 calc R U . . .
C8_1 C 0.05305(11) 0.59945(12) 0.72784(9) 0.0307(5) Uani 1 1 d . . . . .
H8_1 H 0.033823 0.628138 0.746446 0.037 Uiso 1 1 calc R U . . .
C9_1 C 0.12003(11) 0.56937(11) 0.75019(8) 0.0254(4) Uani 1 1 d . . . . .
C10_1 C 0.15651(11) 0.58294(11) 0.79917(8) 0.0265(4) Uani 1 1 d . . . . .
H10_1 H 0.135882 0.609687 0.817757 0.032 Uiso 1 1 calc R U . . .
C11_1 C 0.22298(11) 0.55763(11) 0.82116(7) 0.0245(4) Uani 1 1 d . . . . .
C12_1 C 0.26221(11) 0.57963(12) 0.86981(8) 0.0280(4) Uani 1 1 d . . . . .
H12_1 H 0.241861 0.606974 0.888315 0.034 Uiso 1 1 calc R U . . .
C13_1 C 0.32887(11) 0.56083(12) 0.88908(8) 0.0289(5) Uani 1 1 d . . . . .
H13_1 H 0.355280 0.579120 0.919539 0.035 Uiso 1 1 calc R U . . .
C14_1 C 0.35831(11) 0.51323(12) 0.86275(8) 0.0264(4) Uani 1 1 d . . . . .
H14_1 H 0.403932 0.500211 0.876940 0.032 Uiso 1 1 calc R U . . .
C1_2 C 0.24818(10) 0.47547(11) 0.65646(7) 0.0229(4) Uani 1 1 d . . . . .
C2_2 C 0.21647(10) 0.42549(12) 0.61781(7) 0.0247(4) Uani 1 1 d . . . . .
C3_2 C 0.18662(11) 0.35727(12) 0.62597(8) 0.0297(5) Uani 1 1 d . . . . .
H3_2 H 0.187065 0.346143 0.657269 0.036 Uiso 1 1 calc R U . . .
C4_2 C 0.15733(13) 0.30772(14) 0.58896(9) 0.0378(5) Uani 1 1 d . . . . .
H4_2 H 0.138855 0.263174 0.595405 0.045 Uiso 1 1 calc R U . . .
C5_2 C 0.15505(14) 0.32407(15) 0.54074(9) 0.0425(6) Uani 1 1 d . . . . .
H5_2 H 0.134996 0.290270 0.515646 0.051 Uiso 1 1 calc R U . . .
C6_2 C 0.18199(12) 0.38871(15) 0.53120(8) 0.0377(5) Uani 1 1 d . . . . .
H6_2 H 0.179787 0.398857 0.499376 0.045 Uiso 1 1 calc R U . . .
C7_2 C 0.21380(11) 0.44188(13) 0.56885(8) 0.0289(4) Uani 1 1 d . . . . .
C8_2 C 0.24312(11) 0.50760(13) 0.55964(8) 0.0308(5) Uani 1 1 d . . . . .
H8_2 H 0.241134 0.518306 0.527934 0.037 Uiso 1 1 calc R U . . .
C9_2 C 0.27537(10) 0.55763(12) 0.59701(8) 0.0265(4) Uani 1 1 d . . . . .
C10_2 C 0.30621(11) 0.62535(13) 0.58798(8) 0.0318(5) Uani 1 1 d . . . . .
H10_2 H 0.303898 0.636760 0.556300 0.038 Uiso 1 1 calc R U . . .
C11_2 C 0.33865(11) 0.67296(13) 0.62479(9) 0.0311(5) Uani 1 1 d . . . . .
H11_2 H 0.357869 0.716803 0.618062 0.037 Uiso 1 1 calc R U . . .
C12_2 C 0.34352(10) 0.65645(12) 0.67347(8) 0.0282(4) Uani 1 1 d . . . . .
H12_2 H 0.366630 0.689025 0.698563 0.034 Uiso 1 1 calc R U . . .
C13_2 C 0.31447(10) 0.59301(11) 0.68367(8) 0.0236(4) Uani 1 1 d . . . . .
H13_2 H 0.318360 0.582856 0.715819 0.028 Uiso 1 1 calc R U . . .
C14_2 C 0.27810(10) 0.54164(11) 0.64601(7) 0.0234(4) Uani 1 1 d . . . . .
H1_3 H 0.4095(12) 0.4342(12) 0.7984(8) 0.022(6) Uiso 1 1 d . . . . .
B1_3 B 0.35658(12) 0.42056(13) 0.79452(8) 0.0224(4) Uani 1 1 d . . . . .
B2_3 B 0.25920(11) 0.45938(12) 0.71286(8) 0.0217(4) Uani 1 1 d . . . . .
C1_4 C 0.40951(11) 0.29411(11) 0.69102(7) 0.0237(4) Uani 1 1 d . . . . .
C2_4 C 0.36011(11) 0.27115(11) 0.64748(8) 0.0258(4) Uani 1 1 d . . . . .
H2_4 H 0.314712 0.284088 0.640809 0.031 Uiso 1 1 calc R U . . .
C4_4 C 0.44706(11) 0.21058(12) 0.62411(8) 0.0277(4) Uani 1 1 d . . . . .
C5_4 C 0.49625(11) 0.23417(12) 0.66702(8) 0.0303(5) Uani 1 1 d . . . . .
H5_4 H 0.541763 0.222168 0.673280 0.036 Uiso 1 1 calc R U . . .
C6_4 C 0.47737(11) 0.27576(12) 0.70062(8) 0.0288(5) Uani 1 1 d . . . . .
H6_4 H 0.510209 0.291329 0.729564 0.035 Uiso 1 1 calc R U . . .
C7_4 C 0.46500(12) 0.16375(13) 0.58791(9) 0.0338(5) Uani 1 1 d . . . . .
N1_4 N 0.31657(8) 0.41444(9) 0.73866(6) 0.0215(3) Uani 1 1 d . . . . .
N2_4 N 0.34139(8) 0.37682(9) 0.70732(6) 0.0219(3) Uani 1 1 d . . . . .
N3_4 N 0.39195(8) 0.33494(9) 0.72760(6) 0.0233(3) Uani 1 1 d . . . . .
C4_5 C 0.47581(10) 0.35378(11) 0.88734(7) 0.0244(4) Uani 1 1 d . . . . .
C5_5 C 0.47887(11) 0.38323(12) 0.93257(8) 0.0275(4) Uani 1 1 d . . . . .
C6_5 C 0.53923(11) 0.41682(13) 0.96140(8) 0.0285(4) Uani 1 1 d . . . . .
H6_5 H 0.541829 0.437035 0.991410 0.034 Uiso 1 1 calc R U . . .
C7_5 C 0.59596(11) 0.42106(12) 0.94660(8) 0.0287(4) Uani 1 1 d . . . . .
C8_5 C 0.59132(10) 0.39002(12) 0.90198(8) 0.0277(4) Uani 1 1 d . . . . .
H8_5 H 0.628935 0.392303 0.891801 0.033 Uiso 1 1 calc R U . . .
C9_5 C 0.53211(10) 0.35550(12) 0.87189(8) 0.0255(4) Uani 1 1 d . . . . .
C10_5 C 0.53030(11) 0.32157(13) 0.82433(8) 0.0306(5) Uani 1 1 d . . . . .
H10A_5 H 0.575337 0.321587 0.822512 0.046 Uiso 1 1 calc R U . . .
H10B_5 H 0.500551 0.350418 0.797792 0.046 Uiso 1 1 calc R U . . .
H10C_5 H 0.513840 0.271006 0.822255 0.046 Uiso 1 1 calc R U . . .
C11_5 C 0.41972(11) 0.37856(14) 0.95098(8) 0.0324(5) Uani 1 1 d . . . . .
H11A_5 H 0.422900 0.418402 0.973798 0.049 Uiso 1 1 calc R U . . .
H11B_5 H 0.420747 0.331194 0.966855 0.049 Uiso 1 1 calc R U . . .
H11C_5 H 0.377830 0.383096 0.924006 0.049 Uiso 1 1 calc R U . . .
C12_5 C 0.66115(12) 0.45747(14) 0.97881(9) 0.0359(5) Uani 1 1 d . . . . .
H12A_5 H 0.687577 0.473001 0.959210 0.054 Uiso 1 1 calc R U . . .
H12B_5 H 0.686841 0.422175 1.002929 0.054 Uiso 1 1 calc R U . . .
H12C_5 H 0.650428 0.500359 0.994740 0.054 Uiso 1 1 calc R U . . .
C13_5 C 0.23747(10) 0.30331(11) 0.78953(7) 0.0224(4) Uani 1 1 d . . . . .
C14_5 C 0.20654(11) 0.26940(11) 0.74438(8) 0.0250(4) Uani 1 1 d . . . . .
C15_5 C 0.13717(11) 0.28132(12) 0.72068(8) 0.0277(4) Uani 1 1 d . . . . .
H15_5 H 0.115957 0.259189 0.690381 0.033 Uiso 1 1 calc R U . . .
C16_5 C 0.09875(11) 0.32520(12) 0.74090(8) 0.0276(4) Uani 1 1 d . . . . .
C17_5 C 0.13049(11) 0.35460(12) 0.78731(8) 0.0266(4) Uani 1 1 d . . . . .
H17_5 H 0.104832 0.382258 0.801863 0.032 Uiso 1 1 calc R U . . .
C18_5 C 0.19960(10) 0.34384(11) 0.81266(8) 0.0250(4) Uani 1 1 d . . . . .
C19_5 C 0.23056(11) 0.37226(12) 0.86401(8) 0.0275(4) Uani 1 1 d . . . . .
H19A_5 H 0.197392 0.401074 0.872490 0.041 Uiso 1 1 calc R U . . .
H19B_5 H 0.269106 0.403302 0.866389 0.041 Uiso 1 1 calc R U . . .
H19C_5 H 0.244975 0.330592 0.885967 0.041 Uiso 1 1 calc R U . . .
C20_5 C 0.24573(11) 0.21830(12) 0.72253(8) 0.0290(5) Uani 1 1 d . . . . .
H20A_5 H 0.221410 0.212612 0.688221 0.044 Uiso 1 1 calc R U . . .
H20B_5 H 0.251018 0.170187 0.738136 0.044 Uiso 1 1 calc R U . . .
H20C_5 H 0.289773 0.239478 0.727280 0.044 Uiso 1 1 calc R U . . .
C21_5 C 0.02453(11) 0.34096(14) 0.71332(9) 0.0356(5) Uani 1 1 d . . . . .
H21A_5 H -0.000609 0.339038 0.735426 0.053 Uiso 1 1 calc R U . . .
H21B_5 H 0.007035 0.304008 0.688203 0.053 Uiso 1 1 calc R U . . .
H21C_5 H 0.019990 0.389856 0.698800 0.053 Uiso 1 1 calc R U . . .
N4_5 N 0.41440(9) 0.31445(9) 0.85899(6) 0.0239(4) Uani 1 1 d . . . . .
N5_5 N 0.30897(8) 0.29014(9) 0.81553(6) 0.0239(4) Uani 1 1 d . . . . .
C1_6 C 0.67978(10) 0.33241(11) 0.67729(7) 0.0229(4) Uani 1 1 d . . . . .
C2_6 C 0.74828(10) 0.30522(11) 0.70214(7) 0.0221(4) Uani 1 1 d . . . . .
C3_6 C 0.78228(10) 0.31967(11) 0.75266(7) 0.0213(4) Uani 1 1 d . . . . .
C4_6 C 0.84934(10) 0.29040(10) 0.77536(7) 0.0225(4) Uani 1 1 d . . . . .
C5_6 C 0.88890(11) 0.30218(12) 0.82542(8) 0.0268(4) Uani 1 1 d . . . . .
H5_6 H 0.871425 0.332379 0.844367 0.032 Uiso 1 1 calc R U . . .
C6_6 C 0.95179(11) 0.27044(13) 0.84647(9) 0.0313(5) Uani 1 1 d . . . . .
H6_6 H 0.975801 0.278727 0.879369 0.038 Uiso 1 1 calc R U . . .
C7_6 C 0.98072(11) 0.22507(13) 0.81866(9) 0.0330(5) Uani 1 1 d . . . . .
H7_6 H 1.022986 0.202739 0.833455 0.040 Uiso 1 1 calc R U . . .
C8_6 C 0.94675(11) 0.21441(12) 0.77069(9) 0.0311(5) Uani 1 1 d . . . . .
H8_6 H 0.966455 0.185449 0.752514 0.037 Uiso 1 1 calc R U . . .
C9_6 C 0.88109(10) 0.24670(11) 0.74719(8) 0.0252(4) Uani 1 1 d . . . . .
C10_6 C 0.84629(11) 0.23371(11) 0.69825(8) 0.0271(4) Uani 1 1 d . . . . .
H10_6 H 0.867718 0.207123 0.680122 0.033 Uiso 1 1 calc R U . . .
C11_6 C 0.78012(11) 0.25925(11) 0.67528(8) 0.0259(4) Uani 1 1 d . . . . .
C12_6 C 0.74190(12) 0.23599(12) 0.62674(8) 0.0307(5) Uani 1 1 d . . . . .
H12_6 H 0.762853 0.208240 0.608807 0.037 Uiso 1 1 calc R U . . .
C13_6 C 0.67529(12) 0.25426(12) 0.60684(8) 0.0320(5) Uani 1 1 d . . . . .
H13_6 H 0.649425 0.234934 0.576551 0.038 Uiso 1 1 calc R U . . .
C14_6 C 0.64475(11) 0.30280(12) 0.63199(8) 0.0279(4) Uani 1 1 d . . . . .
H14_6 H 0.599065 0.315185 0.617264 0.033 Uiso 1 1 calc R U . . .
C1_7 C 0.75216(9) 0.34561(11) 0.83829(7) 0.0207(4) Uani 1 1 d . . . . .
C2_7 C 0.72393(10) 0.27998(11) 0.85075(7) 0.0214(4) Uani 1 1 d . . . . .
C3_7 C 0.68562(10) 0.22779(11) 0.81445(7) 0.0226(4) Uani 1 1 d . . . . .
H3_7 H 0.680329 0.236444 0.781879 0.027 Uiso 1 1 calc R U . . .
C4_7 C 0.65675(10) 0.16576(11) 0.82648(8) 0.0248(4) Uani 1 1 d . . . . .
H4_7 H 0.631607 0.133103 0.802133 0.030 Uiso 1 1 calc R U . . .
C5_7 C 0.66483(10) 0.15071(12) 0.87599(8) 0.0275(4) Uani 1 1 d . . . . .
H5_7 H 0.645803 0.107689 0.884005 0.033 Uiso 1 1 calc R U . . .
C6_7 C 0.70035(11) 0.19902(12) 0.91179(8) 0.0280(4) Uani 1 1 d . . . . .
H6_7 H 0.704892 0.188794 0.944057 0.034 Uiso 1 1 calc R U . . .
C7_7 C 0.73065(10) 0.26496(11) 0.90064(7) 0.0235(4) Uani 1 1 d . . . . .
C8_7 C 0.76544(10) 0.31596(12) 0.93708(7) 0.0261(4) Uani 1 1 d . . . . .
H8_7 H 0.770740 0.305539 0.969446 0.031 Uiso 1 1 calc R U . . .
C9_7 C 0.79222(10) 0.38190(12) 0.92578(7) 0.0244(4) Uani 1 1 d . . . . .
C10_7 C 0.82521(11) 0.43650(13) 0.96215(8) 0.0296(5) Uani 1 1 d . . . . .
H10_7 H 0.830182 0.427126 0.994591 0.035 Uiso 1 1 calc R U . . .
C11_7 C 0.84939(11) 0.50165(13) 0.95035(8) 0.0325(5) Uani 1 1 d . . . . .
H11_7 H 0.870063 0.536662 0.974500 0.039 Uiso 1 1 calc R U . . .
C12_7 C 0.84308(11) 0.51630(13) 0.90110(8) 0.0309(5) Uani 1 1 d . . . . .
H12_7 H 0.859816 0.560895 0.893112 0.037 Uiso 1 1 calc R U . . .
C13_7 C 0.81263(10) 0.46537(11) 0.86543(8) 0.0259(4) Uani 1 1 d . . . . .
H13_7 H 0.809705 0.475552 0.833471 0.031 Uiso 1 1 calc R U . . .
C14_7 C 0.78517(10) 0.39697(11) 0.87590(7) 0.0227(4) Uani 1 1 d . . . . .
H1_8 H 0.5913(12) 0.3865(13) 0.6912(8) 0.024(6) Uiso 1 1 d . . . . .
B1_8 B 0.64547(11) 0.39791(12) 0.69885(8) 0.0220(4) Uani 1 1 d . . . . .
B2_8 B 0.74104(11) 0.35960(12) 0.78187(8) 0.0201(4) Uani 1 1 d . . . . .
C1_9 C 0.58606(11) 0.52241(11) 0.79998(7) 0.0238(4) Uani 1 1 d . . . . .
C2_9 C 0.63317(11) 0.54486(12) 0.84467(8) 0.0263(4) Uani 1 1 d . . . . .
H2_9 H 0.678997 0.533020 0.852359 0.032 Uiso 1 1 calc R U . . .
C3_9 C 0.61161(11) 0.58472(12) 0.87749(8) 0.0280(4) Uani 1 1 d . . . . .
H3_9 H 0.643030 0.600258 0.907059 0.034 Uiso 1 1 calc R U . . .
C4_9 C 0.54269(12) 0.60161(12) 0.86619(8) 0.0292(5) Uani 1 1 d . . . . .
C5_9 C 0.49595(11) 0.57950(12) 0.82192(8) 0.0298(5) Uani 1 1 d . . . . .
H5_9 H 0.450085 0.590986 0.814389 0.036 Uiso 1 1 calc R U . . .
C6_9 C 0.51766(11) 0.54010(12) 0.78872(8) 0.0275(4) Uani 1 1 d . . . . .
H6_9 H 0.486283 0.525547 0.758878 0.033 Uiso 1 1 calc R U . . .
C7_9 C 0.51980(12) 0.64204(13) 0.90267(9) 0.0346(5) Uani 1 1 d . . . . .
N1_9 N 0.68320(8) 0.40402(9) 0.75483(6) 0.0208(3) Uani 1 1 d . . . . .
N2_9 N 0.65653(8) 0.44137(9) 0.78532(6) 0.0222(3) Uani 1 1 d . . . . .
N3_9 N 0.60603(8) 0.48318(9) 0.76414(6) 0.0231(3) Uani 1 1 d . . . . .
F1_9 F 0.56961(9) 0.68134(9) 0.93517(6) 0.0552(4) Uani 1 1 d . . . . .
F2_9 F 0.49698(8) 0.59528(9) 0.92967(5) 0.0443(4) Uani 1 1 d . . . . .
F3_9 F 0.46822(11) 0.68890(12) 0.88216(6) 0.0784(7) Uani 1 1 d . . . . .
C4_10 C 0.76451(10) 0.51934(11) 0.70798(7) 0.0212(4) Uani 1 1 d . . . . .
C5_10 C 0.80596(10) 0.47893(11) 0.68746(7) 0.0235(4) Uani 1 1 d . . . . .
C6_10 C 0.87427(10) 0.46999(12) 0.71561(8) 0.0256(4) Uani 1 1 d . . . . .
H6_10 H 0.902097 0.441785 0.703187 0.031 Uiso 1 1 calc R U . . .
C7_10 C 0.90237(10) 0.50200(12) 0.76188(8) 0.0258(4) Uani 1 1 d . . . . .
C8_10 C 0.86099(10) 0.54680(12) 0.77873(7) 0.0254(4) Uani 1 1 d . . . . .
H8_10 H 0.879927 0.571582 0.808365 0.030 Uiso 1 1 calc R U . . .
C9_10 C 0.79149(10) 0.55601(11) 0.75255(7) 0.0235(4) Uani 1 1 d . . . . .
C10_10 C 0.74855(11) 0.60568(12) 0.77195(8) 0.0269(4) Uani 1 1 d . . . . .
H10A_10 H 0.769063 0.609775 0.806762 0.040 Uiso 1 1 calc R U . . .
H10B_10 H 0.703827 0.584504 0.763977 0.040 Uiso 1 1 calc R U . . .
H10C_10 H 0.745297 0.654532 0.757511 0.040 Uiso 1 1 calc R U . . .
C11_10 C 0.77953(11) 0.44930(12) 0.63606(8) 0.0282(4) Uani 1 1 d . . . . .
H11A_10 H 0.816552 0.428675 0.627670 0.042 Uiso 1 1 calc R U . . .
H11B_10 H 0.758844 0.489376 0.614011 0.042 Uiso 1 1 calc R U . . .
H11C_10 H 0.746322 0.410939 0.633696 0.042 Uiso 1 1 calc R U . . .
C12_10 C 0.97528(11) 0.48734(14) 0.79324(9) 0.0346(5) Uani 1 1 d . . . . .
H12A_10 H 0.991104 0.527192 0.816509 0.052 Uiso 1 1 calc R U . . .
H12B_10 H 1.003111 0.484847 0.772980 0.052 Uiso 1 1 calc R U . . .
H12C_10 H 0.978029 0.440662 0.810199 0.052 Uiso 1 1 calc R U . . .
C13_10 C 0.53152(10) 0.46148(11) 0.60264(7) 0.0241(4) Uani 1 1 d . . . . .
C14_10 C 0.53294(11) 0.42923(12) 0.55907(8) 0.0268(4) Uani 1 1 d . . . . .
C15_10 C 0.47408(12) 0.39327(12) 0.52917(8) 0.0303(5) Uani 1 1 d . . . . .
H15_10 H 0.474503 0.370382 0.500588 0.036 Uiso 1 1 calc R U . . .
C16_10 C 0.41476(11) 0.39070(12) 0.54091(8) 0.0320(5) Uani 1 1 d . . . . .
C17_10 C 0.41509(11) 0.42412(12) 0.58381(8) 0.0294(5) Uani 1 1 d . . . . .
H17_10 H 0.375769 0.422450 0.591973 0.035 Uiso 1 1 calc R U . . .
C18_10 C 0.47274(10) 0.46042(12) 0.61535(8) 0.0268(4) Uani 1 1 d . . . . .
C19_10 C 0.47002(11) 0.49682(14) 0.66091(8) 0.0327(5) Uani 1 1 d . . . . .
H19A_10 H 0.424613 0.493367 0.661843 0.049 Uiso 1 1 calc R U . . .
H19B_10 H 0.482707 0.548593 0.661247 0.049 Uiso 1 1 calc R U . . .
H19C_10 H 0.501002 0.471876 0.688868 0.049 Uiso 1 1 calc R U . . .
C20_10 C 0.59423(12) 0.43227(13) 0.54295(8) 0.0319(5) Uani 1 1 d . . . . .
H20A_10 H 0.595776 0.387822 0.524790 0.048 Uiso 1 1 calc R U . . .
H20B_10 H 0.634838 0.435415 0.571102 0.048 Uiso 1 1 calc R U . . .
H20C_10 H 0.591117 0.475525 0.522703 0.048 Uiso 1 1 calc R U . . .
C21_10 C 0.35114(13) 0.35444(15) 0.50656(10) 0.0427(6) Uani 1 1 d . . . . .
H21A_10 H 0.323755 0.336265 0.524802 0.064 Uiso 1 1 calc R U . . .
H21B_10 H 0.363524 0.313357 0.489998 0.064 Uiso 1 1 calc R U . . .
H21C_10 H 0.325703 0.390647 0.483025 0.064 Uiso 1 1 calc R U . . .
N4_10 N 0.59069(8) 0.50233(9) 0.63235(6) 0.0231(3) Uani 1 1 d . . . . .
N5_10 N 0.69364(8) 0.52977(9) 0.67951(6) 0.0228(3) Uani 1 1 d . . . . .
C1_11 C 0.58041(13) 0.08961(14) 0.42351(9) 0.0376(5) Uani 1 1 d . . . . .
H1_11 H 0.593571 0.055869 0.404062 0.045 Uiso 1 1 calc R U . . .
C2_11 C 0.62056(13) 0.15140(15) 0.44264(9) 0.0399(6) Uani 1 1 d . . . . .
H2_11 H 0.661024 0.158623 0.436534 0.048 Uiso 1 1 calc R U . . .
C3_11 C 0.60069(14) 0.20232(15) 0.47075(9) 0.0407(6) Uani 1 1 d . . . . .
H3_11 H 0.627297 0.244365 0.483107 0.049 Uiso 1 1 calc R U . . .
C4_11 C 0.54087(13) 0.19079(14) 0.48062(9) 0.0388(5) Uani 1 1 d . . . . .
H4_11 H 0.527692 0.224777 0.499928 0.047 Uiso 1 1 calc R U . . .
C5_11 C 0.50085(12) 0.12859(14) 0.46167(9) 0.0359(5) Uani 1 1 d . . . . .
H5_11 H 0.460654 0.120997 0.468088 0.043 Uiso 1 1 calc R U . . .
C6_11 C 0.52072(12) 0.07770(14) 0.43317(9) 0.0351(5) Uani 1 1 d . . . . .
H6_11 H 0.494097 0.035753 0.420583 0.042 Uiso 1 1 calc R U . . .
F8_11 F 0.53153(8) 0.15744(11) 0.59690(6) 0.0612(5) Uani 1 1 d . . . . .
F9_11 F 0.44084(10) 0.09367(8) 0.58579(6) 0.0564(4) Uani 1 1 d . . . . .
F10_11 F 0.43717(9) 0.18940(9) 0.54217(5) 0.0508(4) Uani 1 1 d . . . . .
C4_51 C 0.35909(10) 0.34051(11) 0.82381(7) 0.0221(4) Uani 1 1 d . . . . .
C5_51 C 0.40414(11) 0.23790(12) 0.87482(8) 0.0308(5) Uani 1 1 d . . . . .
H5A_51 H 0.412988 0.236113 0.909721 0.037 Uiso 1 1 calc R U . . .
H5AB_51 H 0.433438 0.202071 0.866562 0.037 Uiso 1 1 calc R U . . .
C6_51 C 0.32970(11) 0.22245(12) 0.84638(9) 0.0312(5) Uani 1 1 d . . . . .
H6A_51 H 0.324396 0.177576 0.826631 0.037 Uiso 1 1 calc R U . . .
H6AB_51 H 0.303511 0.217073 0.868039 0.037 Uiso 1 1 calc R U . . .
C4_101 C 0.64451(10) 0.47788(11) 0.66925(7) 0.0213(4) Uani 1 1 d . . . . .
C6_101 C 0.67278(11) 0.59796(11) 0.64927(8) 0.0286(5) Uani 1 1 d . . . . .
H6A_101 H 0.702457 0.607359 0.630526 0.034 Uiso 1 1 calc R U . . .
H6AB_101 H 0.672819 0.641513 0.669218 0.034 Uiso 1 1 calc R U . . .


_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
C3 C2_4 1.383(3) . ?
C3 C4_4 1.390(3) . ?
C3 H3 0.9300 . ?
C5 N4_10 1.479(3) . ?
C5 C6_101 1.524(3) . ?
C5 H5A 0.9700 . ?
C5 H5AB 0.9700 . ?
C1_1 C14_1 1.373(3) . ?
C1_1 C2_1 1.448(3) . ?
C1_1 B1_3 1.613(3) . ?
C2_1 C3_1 1.420(3) . ?
C2_1 C11_1 1.442(3) . ?
C3_1 C4_1 1.427(3) . ?
C3_1 B2_3 1.575(3) . ?
C4_1 C5_1 1.432(3) . ?
C4_1 C9_1 1.440(3) . ?
C5_1 C6_1 1.367(3) . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.417(3) . ?
C6_1 H6_1 0.9300 . ?
C7_1 C8_1 1.347(3) . ?
C7_1 H7_1 0.9300 . ?
C8_1 C9_1 1.432(3) . ?
C8_1 H8_1 0.9300 . ?
C9_1 C10_1 1.391(3) . ?
C10_1 C11_1 1.392(3) . ?
C10_1 H10_1 0.9300 . ?
C11_1 C12_1 1.430(3) . ?
C12_1 C13_1 1.354(3) . ?
C12_1 H12_1 0.9300 . ?
C13_1 C14_1 1.417(3) . ?
C13_1 H13_1 0.9300 . ?
C14_1 H14_1 0.9300 . ?
C1_2 C2_2 1.412(3) . ?
C1_2 C14_2 1.416(3) . ?
C1_2 B2_3 1.605(3) . ?
C2_2 C3_2 1.424(3) . ?
C2_2 C7_2 1.438(3) . ?
C3_2 C4_2 1.367(3) . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.420(4) . ?
C4_2 H4_2 0.9300 . ?
C5_2 C6_2 1.353(4) . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.431(3) . ?
C6_2 H6_2 0.9300 . ?
C7_2 C8_2 1.391(3) . ?
C8_2 C9_2 1.392(3) . ?
C8_2 H8_2 0.9300 . ?
C9_2 C10_2 1.435(3) . ?
C9_2 C14_2 1.438(3) . ?
C10_2 C11_2 1.355(3) . ?
C10_2 H10_2 0.9300 . ?
C11_2 C12_2 1.418(3) . ?
C11_2 H11_2 0.9300 . ?
C12_2 C13_2 1.364(3) . ?
C12_2 H12_2 0.9300 . ?
C13_2 C14_2 1.433(3) . ?
C13_2 H13_2 0.9300 . ?
B1_3 N1_4 1.560(3) . ?
B1_3 C4_51 1.655(3) . ?
B1_3 H1_3 1.10(2) . ?
B2_3 N1_4 1.425(3) . ?
C1_4 C6_4 1.387(3) . ?
C1_4 C2_4 1.397(3) . ?
C1_4 N3_4 1.437(3) . ?
C2_4 H2_4 0.9300 . ?
C4_4 C5_4 1.386(3) . ?
C4_4 C7_4 1.490(3) . ?
C5_4 C6_4 1.388(3) . ?
C5_4 H5_4 0.9300 . ?
C6_4 H6_4 0.9300 . ?
C7_4 F8_11 1.328(3) . ?
C7_4 F10_11 1.340(3) . ?
C7_4 F9_11 1.342(3) . ?
N1_4 N2_4 1.369(2) . ?
N2_4 N3_4 1.264(2) . ?
C4_5 C9_5 1.395(3) . ?
C4_5 C5_5 1.400(3) . ?
C4_5 N4_5 1.449(3) . ?
C5_5 C6_5 1.390(3) . ?
C5_5 C11_5 1.507(3) . ?
C6_5 C7_5 1.394(3) . ?
C6_5 H6_5 0.9300 . ?
C7_5 C8_5 1.386(3) . ?
C7_5 C12_5 1.512(3) . ?
C8_5 C9_5 1.393(3) . ?
C8_5 H8_5 0.9300 . ?
C9_5 C10_5 1.500(3) . ?
C10_5 H10A_5 0.9600 . ?
C10_5 H10B_5 0.9600 . ?
C10_5 H10C_5 0.9600 . ?
C11_5 H11A_5 0.9600 . ?
C11_5 H11B_5 0.9600 . ?
C11_5 H11C_5 0.9600 . ?
C12_5 H12A_5 0.9600 . ?
C12_5 H12B_5 0.9600 . ?
C12_5 H12C_5 0.9600 . ?
C13_5 C14_5 1.391(3) . ?
C13_5 C18_5 1.402(3) . ?
C13_5 N5_5 1.445(3) . ?
C14_5 C15_5 1.393(3) . ?
C14_5 C20_5 1.503(3) . ?
C15_5 C16_5 1.387(3) . ?
C15_5 H15_5 0.9300 . ?
C16_5 C17_5 1.390(3) . ?
C16_5 C21_5 1.510(3) . ?
C17_5 C18_5 1.393(3) . ?
C17_5 H17_5 0.9300 . ?
C18_5 C19_5 1.501(3) . ?
C19_5 H19A_5 0.9600 . ?
C19_5 H19B_5 0.9600 . ?
C19_5 H19C_5 0.9600 . ?
C20_5 H20A_5 0.9600 . ?
C20_5 H20B_5 0.9600 . ?
C20_5 H20C_5 0.9600 . ?
C21_5 H21A_5 0.9600 . ?
C21_5 H21B_5 0.9600 . ?
C21_5 H21C_5 0.9600 . ?
N4_5 C4_51 1.340(3) . ?
N4_5 C5_51 1.480(3) . ?
N5_5 C4_51 1.338(3) . ?
N5_5 C6_51 1.480(3) . ?
C1_6 C14_6 1.378(3) . ?
C1_6 C2_6 1.450(3) . ?
C1_6 B1_8 1.606(3) . ?
C2_6 C3_6 1.423(3) . ?
C2_6 C11_6 1.442(3) . ?
C3_6 C4_6 1.429(3) . ?
C3_6 B2_8 1.572(3) . ?
C4_6 C5_6 1.426(3) . ?
C4_6 C9_6 1.446(3) . ?
C5_6 C6_6 1.369(3) . ?
C5_6 H5_6 0.9300 . ?
C6_6 C7_6 1.417(3) . ?
C6_6 H6_6 0.9300 . ?
C7_6 C8_6 1.348(3) . ?
C7_6 H7_6 0.9300 . ?
C8_6 C9_6 1.429(3) . ?
C8_6 H8_6 0.9300 . ?
C9_6 C10_6 1.382(3) . ?
C10_6 C11_6 1.391(3) . ?
C10_6 H10_6 0.9300 . ?
C11_6 C12_6 1.428(3) . ?
C12_6 C13_6 1.352(3) . ?
C12_6 H12_6 0.9300 . ?
C13_6 C14_6 1.418(3) . ?
C13_6 H13_6 0.9300 . ?
C14_6 H14_6 0.9300 . ?
C1_7 C2_7 1.413(3) . ?
C1_7 C14_7 1.415(3) . ?
C1_7 B2_8 1.599(3) . ?
C2_7 C3_7 1.432(3) . ?
C2_7 C7_7 1.437(3) . ?
C3_7 C4_7 1.362(3) . ?
C3_7 H3_7 0.9300 . ?
C4_7 C5_7 1.419(3) . ?
C4_7 H4_7 0.9300 . ?
C5_7 C6_7 1.362(3) . ?
C5_7 H5_7 0.9300 . ?
C6_7 C7_7 1.425(3) . ?
C6_7 H6_7 0.9300 . ?
C7_7 C8_7 1.399(3) . ?
C8_7 C9_7 1.389(3) . ?
C8_7 H8_7 0.9300 . ?
C9_7 C10_7 1.432(3) . ?
C9_7 C14_7 1.435(3) . ?
C10_7 C11_7 1.357(3) . ?
C10_7 H10_7 0.9300 . ?
C11_7 C12_7 1.419(3) . ?
C11_7 H11_7 0.9300 . ?
C12_7 C13_7 1.364(3) . ?
C12_7 H12_7 0.9300 . ?
C13_7 C14_7 1.425(3) . ?
C13_7 H13_7 0.9300 . ?
B1_8 N1_9 1.555(3) . ?
B1_8 C4_101 1.664(3) . ?
B1_8 H1_8 1.10(2) . ?
B2_8 N1_9 1.435(3) . ?
C1_9 C6_9 1.389(3) . ?
C1_9 C2_9 1.397(3) . ?
C1_9 N3_9 1.432(3) . ?
C2_9 C3_9 1.384(3) . ?
C2_9 H2_9 0.9300 . ?
C3_9 C4_9 1.396(3) . ?
C3_9 H3_9 0.9300 . ?
C4_9 C5_9 1.384(3) . ?
C4_9 C7_9 1.491(3) . ?
C5_9 C6_9 1.391(3) . ?
C5_9 H5_9 0.9300 . ?
C6_9 H6_9 0.9300 . ?
C7_9 F3_9 1.334(3) . ?
C7_9 F2_9 1.341(3) . ?
C7_9 F1_9 1.342(3) . ?
N1_9 N2_9 1.371(2) . ?
N2_9 N3_9 1.267(2) . ?
C4_10 C9_10 1.391(3) . ?
C4_10 C5_10 1.406(3) . ?
C4_10 N5_10 1.442(2) . ?
C5_10 C6_10 1.392(3) . ?
C5_10 C11_10 1.505(3) . ?
C6_10 C7_10 1.396(3) . ?
C6_10 H6_10 0.9300 . ?
C7_10 C8_10 1.384(3) . ?
C7_10 C12_10 1.508(3) . ?
C8_10 C9_10 1.401(3) . ?
C8_10 H8_10 0.9300 . ?
C9_10 C10_10 1.501(3) . ?
C10_10 H10A_10 0.9600 . ?
C10_10 H10B_10 0.9600 . ?
C10_10 H10C_10 0.9600 . ?
C11_10 H11A_10 0.9600 . ?
C11_10 H11B_10 0.9600 . ?
C11_10 H11C_10 0.9600 . ?
C12_10 H12A_10 0.9600 . ?
C12_10 H12B_10 0.9600 . ?
C12_10 H12C_10 0.9600 . ?
C13_10 C18_10 1.398(3) . ?
C13_10 C14_10 1.403(3) . ?
C13_10 N4_10 1.442(3) . ?
C14_10 C15_10 1.398(3) . ?
C14_10 C20_10 1.507(3) . ?
C15_10 C16_10 1.394(3) . ?
C15_10 H15_10 0.9300 . ?
C16_10 C17_10 1.382(3) . ?
C16_10 C21_10 1.510(3) . ?
C17_10 C18_10 1.400(3) . ?
C17_10 H17_10 0.9300 . ?
C18_10 C19_10 1.496(3) . ?
C19_10 H19A_10 0.9600 . ?
C19_10 H19B_10 0.9600 . ?
C19_10 H19C_10 0.9600 . ?
C20_10 H20A_10 0.9600 . ?
C20_10 H20B_10 0.9600 . ?
C20_10 H20C_10 0.9600 . ?
C21_10 H21A_10 0.9600 . ?
C21_10 H21B_10 0.9600 . ?
C21_10 H21C_10 0.9600 . ?
N4_10 C4_101 1.337(3) . ?
N5_10 C4_101 1.338(3) . ?
N5_10 C6_101 1.478(3) . ?
C1_11 C2_11 1.382(4) . ?
C1_11 C6_11 1.384(3) . ?
C1_11 H1_11 0.9300 . ?
C2_11 C3_11 1.378(4) . ?
C2_11 H2_11 0.9300 . ?
C3_11 C4_11 1.389(4) . ?
C3_11 H3_11 0.9300 . ?
C4_11 C5_11 1.386(4) . ?
C4_11 H4_11 0.9300 . ?
C5_11 C6_11 1.386(3) . ?
C5_11 H5_11 0.9300 . ?
C6_11 H6_11 0.9300 . ?
C5_51 C6_51 1.518(3) . ?
C5_51 H5A_51 0.9700 . ?
C5_51 H5AB_51 0.9700 . ?
C6_51 H6A_51 0.9700 . ?
C6_51 H6AB_51 0.9700 . ?
C6_101 H6A_101 0.9700 . ?
C6_101 H6AB_101 0.9700 . ?

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
C2_4 C3 C4_4 120.1(2) . . ?
C2_4 C3 H3 120.0 . . ?
C4_4 C3 H3 120.0 . . ?
N4_10 C5 C6_101 102.94(16) . . ?
N4_10 C5 H5A 111.2 . . ?
C6_101 C5 H5A 111.2 . . ?
N4_10 C5 H5AB 111.2 . . ?
C6_101 C5 H5AB 111.2 . . ?
H5A C5 H5AB 109.1 . . ?
C14_1 C1_1 C2_1 117.92(18) . . ?
C14_1 C1_1 B1_3 119.00(18) . . ?
C2_1 C1_1 B1_3 122.96(18) . . ?
C3_1 C2_1 C11_1 120.32(18) . . ?
C3_1 C2_1 C1_1 121.29(18) . . ?
C11_1 C2_1 C1_1 118.33(18) . . ?
C2_1 C3_1 C4_1 118.69(18) . . ?
C2_1 C3_1 B2_3 117.71(18) . . ?
C4_1 C3_1 B2_3 123.33(18) . . ?
C3_1 C4_1 C5_1 123.44(18) . . ?
C3_1 C4_1 C9_1 120.30(19) . . ?
C5_1 C4_1 C9_1 116.25(18) . . ?
C6_1 C5_1 C4_1 121.9(2) . . ?
C6_1 C5_1 H5_1 119.0 . . ?
C4_1 C5_1 H5_1 119.1 . . ?
C5_1 C6_1 C7_1 120.8(2) . . ?
C5_1 C6_1 H6_1 119.6 . . ?
C7_1 C6_1 H6_1 119.6 . . ?
C8_1 C7_1 C6_1 119.8(2) . . ?
C8_1 C7_1 H7_1 120.1 . . ?
C6_1 C7_1 H7_1 120.1 . . ?
C7_1 C8_1 C9_1 121.3(2) . . ?
C7_1 C8_1 H8_1 119.3 . . ?
C9_1 C8_1 H8_1 119.3 . . ?
C10_1 C9_1 C8_1 120.71(19) . . ?
C10_1 C9_1 C4_1 119.38(19) . . ?
C8_1 C9_1 C4_1 119.9(2) . . ?
C9_1 C10_1 C11_1 121.88(19) . . ?
C9_1 C10_1 H10_1 119.1 . . ?
C11_1 C10_1 H10_1 119.1 . . ?
C10_1 C11_1 C12_1 120.84(19) . . ?
C10_1 C11_1 C2_1 119.32(19) . . ?
C12_1 C11_1 C2_1 119.71(19) . . ?
C13_1 C12_1 C11_1 120.30(19) . . ?
C13_1 C12_1 H12_1 119.9 . . ?
C11_1 C12_1 H12_1 119.9 . . ?
C12_1 C13_1 C14_1 119.9(2) . . ?
C12_1 C13_1 H13_1 120.1 . . ?
C14_1 C13_1 H13_1 120.1 . . ?
C1_1 C14_1 C13_1 123.0(2) . . ?
C1_1 C14_1 H14_1 118.5 . . ?
C13_1 C14_1 H14_1 118.5 . . ?
C2_2 C1_2 C14_2 118.46(18) . . ?
C2_2 C1_2 B2_3 124.61(18) . . ?
C14_2 C1_2 B2_3 116.67(17) . . ?
C1_2 C2_2 C3_2 121.32(19) . . ?
C1_2 C2_2 C7_2 120.78(19) . . ?
C3_2 C2_2 C7_2 117.90(19) . . ?
C4_2 C3_2 C2_2 121.7(2) . . ?
C4_2 C3_2 H3_2 119.2 . . ?
C2_2 C3_2 H3_2 119.2 . . ?
C3_2 C4_2 C5_2 120.2(2) . . ?
C3_2 C4_2 H4_2 119.9 . . ?
C5_2 C4_2 H4_2 119.9 . . ?
C6_2 C5_2 C4_2 120.1(2) . . ?
C6_2 C5_2 H5_2 119.9 . . ?
C4_2 C5_2 H5_2 119.9 . . ?
C5_2 C6_2 C7_2 121.6(2) . . ?
C5_2 C6_2 H6_2 119.2 . . ?
C7_2 C6_2 H6_2 119.2 . . ?
C8_2 C7_2 C6_2 122.1(2) . . ?
C8_2 C7_2 C2_2 119.5(2) . . ?
C6_2 C7_2 C2_2 118.5(2) . . ?
C7_2 C8_2 C9_2 121.2(2) . . ?
C7_2 C8_2 H8_2 119.4 . . ?
C9_2 C8_2 H8_2 119.4 . . ?
C8_2 C9_2 C10_2 121.7(2) . . ?
C8_2 C9_2 C14_2 119.64(19) . . ?
C10_2 C9_2 C14_2 118.7(2) . . ?
C11_2 C10_2 C9_2 121.2(2) . . ?
C11_2 C10_2 H10_2 119.4 . . ?
C9_2 C10_2 H10_2 119.4 . . ?
C10_2 C11_2 C12_2 120.5(2) . . ?
C10_2 C11_2 H11_2 119.7 . . ?
C12_2 C11_2 H11_2 119.7 . . ?
C13_2 C12_2 C11_2 120.3(2) . . ?
C13_2 C12_2 H12_2 119.9 . . ?
C11_2 C12_2 H12_2 119.9 . . ?
C12_2 C13_2 C14_2 121.6(2) . . ?
C12_2 C13_2 H13_2 119.2 . . ?
C14_2 C13_2 H13_2 119.2 . . ?
C1_2 C14_2 C13_2 121.76(18) . . ?
C1_2 C14_2 C9_2 120.49(19) . . ?
C13_2 C14_2 C9_2 117.69(19) . . ?
N1_4 B1_3 C1_1 108.91(16) . . ?
N1_4 B1_3 C4_51 112.90(16) . . ?
C1_1 B1_3 C4_51 110.41(16) . . ?
N1_4 B1_3 H1_3 106.7(12) . . ?
C1_1 B1_3 H1_3 111.5(12) . . ?
C4_51 B1_3 H1_3 106.4(12) . . ?
N1_4 B2_3 C3_1 118.10(18) . . ?
N1_4 B2_3 C1_2 116.26(17) . . ?
C3_1 B2_3 C1_2 124.98(18) . . ?
C6_4 C1_4 C2_4 120.14(19) . . ?
C6_4 C1_4 N3_4 118.10(19) . . ?
C2_4 C1_4 N3_4 121.73(18) . . ?
C3 C2_4 C1_4 119.67(19) . . ?
C3 C2_4 H2_4 120.2 . . ?
C1_4 C2_4 H2_4 120.2 . . ?
C5_4 C4_4 C3 120.33(19) . . ?
C5_4 C4_4 C7_4 121.4(2) . . ?
C3 C4_4 C7_4 118.3(2) . . ?
C4_4 C5_4 C6_4 119.8(2) . . ?
C4_4 C5_4 H5_4 120.1 . . ?
C6_4 C5_4 H5_4 120.1 . . ?
C1_4 C6_4 C5_4 120.0(2) . . ?
C1_4 C6_4 H6_4 120.0 . . ?
C5_4 C6_4 H6_4 120.0 . . ?
F8_11 C7_4 F10_11 107.20(19) . . ?
F8_11 C7_4 F9_11 106.38(19) . . ?
F10_11 C7_4 F9_11 104.1(2) . . ?
F8_11 C7_4 C4_4 114.0(2) . . ?
F10_11 C7_4 C4_4 112.56(19) . . ?
F9_11 C7_4 C4_4 111.96(19) . . ?
N2_4 N1_4 B2_3 111.43(16) . . ?
N2_4 N1_4 B1_3 122.67(16) . . ?
B2_3 N1_4 B1_3 124.53(16) . . ?
N3_4 N2_4 N1_4 115.07(16) . . ?
N2_4 N3_4 C1_4 109.65(16) . . ?
C9_5 C4_5 C5_5 121.46(19) . . ?
C9_5 C4_5 N4_5 120.45(19) . . ?
C5_5 C4_5 N4_5 117.80(18) . . ?
C6_5 C5_5 C4_5 118.16(19) . . ?
C6_5 C5_5 C11_5 119.58(19) . . ?
C4_5 C5_5 C11_5 122.3(2) . . ?
C5_5 C6_5 C7_5 121.9(2) . . ?
C5_5 C6_5 H6_5 119.1 . . ?
C7_5 C6_5 H6_5 119.1 . . ?
C8_5 C7_5 C6_5 118.2(2) . . ?
C8_5 C7_5 C12_5 121.0(2) . . ?
C6_5 C7_5 C12_5 120.8(2) . . ?
C7_5 C8_5 C9_5 122.1(2) . . ?
C7_5 C8_5 H8_5 119.0 . . ?
C9_5 C8_5 H8_5 119.0 . . ?
C8_5 C9_5 C4_5 118.18(19) . . ?
C8_5 C9_5 C10_5 119.84(19) . . ?
C4_5 C9_5 C10_5 121.98(19) . . ?
C9_5 C10_5 H10A_5 109.5 . . ?
C9_5 C10_5 H10B_5 109.5 . . ?
H10A_5 C10_5 H10B_5 109.5 . . ?
C9_5 C10_5 H10C_5 109.5 . . ?
H10A_5 C10_5 H10C_5 109.5 . . ?
H10B_5 C10_5 H10C_5 109.5 . . ?
C5_5 C11_5 H11A_5 109.5 . . ?
C5_5 C11_5 H11B_5 109.5 . . ?
H11A_5 C11_5 H11B_5 109.5 . . ?
C5_5 C11_5 H11C_5 109.5 . . ?
H11A_5 C11_5 H11C_5 109.5 . . ?
H11B_5 C11_5 H11C_5 109.5 . . ?
C7_5 C12_5 H12A_5 109.5 . . ?
C7_5 C12_5 H12B_5 109.5 . . ?
H12A_5 C12_5 H12B_5 109.5 . . ?
C7_5 C12_5 H12C_5 109.5 . . ?
H12A_5 C12_5 H12C_5 109.5 . . ?
H12B_5 C12_5 H12C_5 109.5 . . ?
C14_5 C13_5 C18_5 121.48(19) . . ?
C14_5 C13_5 N5_5 119.30(18) . . ?
C18_5 C13_5 N5_5 118.91(18) . . ?
C13_5 C14_5 C15_5 118.19(19) . . ?
C13_5 C14_5 C20_5 121.28(19) . . ?
C15_5 C14_5 C20_5 120.47(19) . . ?
C16_5 C15_5 C14_5 122.0(2) . . ?
C16_5 C15_5 H15_5 119.0 . . ?
C14_5 C15_5 H15_5 119.0 . . ?
C15_5 C16_5 C17_5 118.19(19) . . ?
C15_5 C16_5 C21_5 121.1(2) . . ?
C17_5 C16_5 C21_5 120.7(2) . . ?
C16_5 C17_5 C18_5 121.9(2) . . ?
C16_5 C17_5 H17_5 119.0 . . ?
C18_5 C17_5 H17_5 119.0 . . ?
C17_5 C18_5 C13_5 117.95(19) . . ?
C17_5 C18_5 C19_5 119.94(19) . . ?
C13_5 C18_5 C19_5 122.06(19) . . ?
C18_5 C19_5 H19A_5 109.5 . . ?
C18_5 C19_5 H19B_5 109.5 . . ?
H19A_5 C19_5 H19B_5 109.5 . . ?
C18_5 C19_5 H19C_5 109.5 . . ?
H19A_5 C19_5 H19C_5 109.5 . . ?
H19B_5 C19_5 H19C_5 109.5 . . ?
C14_5 C20_5 H20A_5 109.5 . . ?
C14_5 C20_5 H20B_5 109.5 . . ?
H20A_5 C20_5 H20B_5 109.5 . . ?
C14_5 C20_5 H20C_5 109.5 . . ?
H20A_5 C20_5 H20C_5 109.5 . . ?
H20B_5 C20_5 H20C_5 109.5 . . ?
C16_5 C21_5 H21A_5 109.5 . . ?
C16_5 C21_5 H21B_5 109.5 . . ?
H21A_5 C21_5 H21B_5 109.5 . . ?
C16_5 C21_5 H21C_5 109.5 . . ?
H21A_5 C21_5 H21C_5 109.5 . . ?
H21B_5 C21_5 H21C_5 109.5 . . ?
C4_51 N4_5 C4_5 129.31(17) . . ?
C4_51 N4_5 C5_51 112.33(17) . . ?
C4_5 N4_5 C5_51 117.60(16) . . ?
C4_51 N5_5 C13_5 126.22(17) . . ?
C4_51 N5_5 C6_51 112.92(17) . . ?
C13_5 N5_5 C6_51 119.18(16) . . ?
C14_6 C1_6 C2_6 117.53(19) . . ?
C14_6 C1_6 B1_8 119.42(18) . . ?
C2_6 C1_6 B1_8 122.96(17) . . ?
C3_6 C2_6 C11_6 120.26(18) . . ?
C3_6 C2_6 C1_6 121.08(18) . . ?
C11_6 C2_6 C1_6 118.57(18) . . ?
C2_6 C3_6 C4_6 118.56(18) . . ?
C2_6 C3_6 B2_8 117.98(17) . . ?
C4_6 C3_6 B2_8 123.11(18) . . ?
C5_6 C4_6 C3_6 123.72(18) . . ?
C5_6 C4_6 C9_6 116.21(18) . . ?
C3_6 C4_6 C9_6 120.06(19) . . ?
C6_6 C5_6 C4_6 122.1(2) . . ?
C6_6 C5_6 H5_6 119.0 . . ?
C4_6 C5_6 H5_6 119.0 . . ?
C5_6 C6_6 C7_6 120.7(2) . . ?
C5_6 C6_6 H6_6 119.6 . . ?
C7_6 C6_6 H6_6 119.6 . . ?
C8_6 C7_6 C6_6 119.8(2) . . ?
C8_6 C7_6 H7_6 120.1 . . ?
C6_6 C7_6 H7_6 120.1 . . ?
C7_6 C8_6 C9_6 121.4(2) . . ?
C7_6 C8_6 H8_6 119.3 . . ?
C9_6 C8_6 H8_6 119.3 . . ?
C10_6 C9_6 C8_6 120.59(19) . . ?
C10_6 C9_6 C4_6 119.60(19) . . ?
C8_6 C9_6 C4_6 119.7(2) . . ?
C9_6 C10_6 C11_6 121.94(19) . . ?
C9_6 C10_6 H10_6 119.0 . . ?
C11_6 C10_6 H10_6 119.0 . . ?
C10_6 C11_6 C12_6 120.65(19) . . ?
C10_6 C11_6 C2_6 119.41(19) . . ?
C12_6 C11_6 C2_6 119.8(2) . . ?
C13_6 C12_6 C11_6 120.1(2) . . ?
C13_6 C12_6 H12_6 120.0 . . ?
C11_6 C12_6 H12_6 120.0 . . ?
C12_6 C13_6 C14_6 120.2(2) . . ?
C12_6 C13_6 H13_6 119.9 . . ?
C14_6 C13_6 H13_6 119.9 . . ?
C1_6 C14_6 C13_6 122.9(2) . . ?
C1_6 C14_6 H14_6 118.5 . . ?
C13_6 C14_6 H14_6 118.5 . . ?
C2_7 C1_7 C14_7 118.27(18) . . ?
C2_7 C1_7 B2_8 117.79(17) . . ?
C14_7 C1_7 B2_8 123.84(17) . . ?
C1_7 C2_7 C3_7 121.76(18) . . ?
C1_7 C2_7 C7_7 120.59(18) . . ?
C3_7 C2_7 C7_7 117.61(18) . . ?
C4_7 C3_7 C2_7 121.57(19) . . ?
C4_7 C3_7 H3_7 119.2 . . ?
C2_7 C3_7 H3_7 119.2 . . ?
C3_7 C4_7 C5_7 120.3(2) . . ?
C3_7 C4_7 H4_7 119.8 . . ?
C5_7 C4_7 H4_7 119.8 . . ?
C6_7 C5_7 C4_7 120.26(19) . . ?
C6_7 C5_7 H5_7 119.9 . . ?
C4_7 C5_7 H5_7 119.9 . . ?
C5_7 C6_7 C7_7 121.10(19) . . ?
C5_7 C6_7 H6_7 119.5 . . ?
C7_7 C6_7 H6_7 119.5 . . ?
C8_7 C7_7 C6_7 121.37(19) . . ?
C8_7 C7_7 C2_7 119.51(19) . . ?
C6_7 C7_7 C2_7 119.10(19) . . ?
C9_7 C8_7 C7_7 121.21(19) . . ?
C9_7 C8_7 H8_7 119.4 . . ?
C7_7 C8_7 H8_7 119.4 . . ?
C8_7 C9_7 C10_7 122.15(19) . . ?
C8_7 C9_7 C14_7 119.18(19) . . ?
C10_7 C9_7 C14_7 118.66(19) . . ?
C11_7 C10_7 C9_7 121.5(2) . . ?
C11_7 C10_7 H10_7 119.3 . . ?
C9_7 C10_7 H10_7 119.3 . . ?
C10_7 C11_7 C12_7 119.9(2) . . ?
C10_7 C11_7 H11_7 120.0 . . ?
C12_7 C11_7 H11_7 120.0 . . ?
C13_7 C12_7 C11_7 120.4(2) . . ?
C13_7 C12_7 H12_7 119.8 . . ?
C11_7 C12_7 H12_7 119.8 . . ?
C12_7 C13_7 C14_7 121.7(2) . . ?
C12_7 C13_7 H13_7 119.2 . . ?
C14_7 C13_7 H13_7 119.2 . . ?
C1_7 C14_7 C13_7 120.97(18) . . ?
C1_7 C14_7 C9_7 121.19(18) . . ?
C13_7 C14_7 C9_7 117.84(18) . . ?
N1_9 B1_8 C1_6 109.07(16) . . ?
N1_9 B1_8 C4_101 113.33(16) . . ?
C1_6 B1_8 C4_101 110.47(16) . . ?
N1_9 B1_8 H1_8 110.3(12) . . ?
C1_6 B1_8 H1_8 110.6(12) . . ?
C4_101 B1_8 H1_8 103.0(12) . . ?
N1_9 B2_8 C3_6 117.84(17) . . ?
N1_9 B2_8 C1_7 116.80(17) . . ?
C3_6 B2_8 C1_7 124.79(17) . . ?
C6_9 C1_9 C2_9 119.80(19) . . ?
C6_9 C1_9 N3_9 118.05(19) . . ?
C2_9 C1_9 N3_9 122.13(18) . . ?
C3_9 C2_9 C1_9 120.0(2) . . ?
C3_9 C2_9 H2_9 120.0 . . ?
C1_9 C2_9 H2_9 120.0 . . ?
C2_9 C3_9 C4_9 120.0(2) . . ?
C2_9 C3_9 H3_9 120.0 . . ?
C4_9 C3_9 H3_9 120.0 . . ?
C5_9 C4_9 C3_9 120.1(2) . . ?
C5_9 C4_9 C7_9 120.4(2) . . ?
C3_9 C4_9 C7_9 119.4(2) . . ?
C4_9 C5_9 C6_9 119.9(2) . . ?
C4_9 C5_9 H5_9 120.0 . . ?
C6_9 C5_9 H5_9 120.0 . . ?
C1_9 C6_9 C5_9 120.2(2) . . ?
C1_9 C6_9 H6_9 119.9 . . ?
C5_9 C6_9 H6_9 119.9 . . ?
F3_9 C7_9 F2_9 105.0(2) . . ?
F3_9 C7_9 F1_9 107.6(2) . . ?
F2_9 C7_9 F1_9 104.85(19) . . ?
F3_9 C7_9 C4_9 112.96(19) . . ?
F2_9 C7_9 C4_9 112.41(19) . . ?
F1_9 C7_9 C4_9 113.3(2) . . ?
N2_9 N1_9 B2_8 111.38(16) . . ?
N2_9 N1_9 B1_8 122.73(16) . . ?
B2_8 N1_9 B1_8 124.64(16) . . ?
N3_9 N2_9 N1_9 115.16(16) . . ?
N2_9 N3_9 C1_9 109.48(16) . . ?
C9_10 C4_10 C5_10 121.70(18) . . ?
C9_10 C4_10 N5_10 119.14(17) . . ?
C5_10 C4_10 N5_10 118.80(18) . . ?
C6_10 C5_10 C4_10 117.66(19) . . ?
C6_10 C5_10 C11_10 120.10(18) . . ?
C4_10 C5_10 C11_10 122.17(18) . . ?
C5_10 C6_10 C7_10 122.13(19) . . ?
C5_10 C6_10 H6_10 118.9 . . ?
C7_10 C6_10 H6_10 118.9 . . ?
C8_10 C7_10 C6_10 118.06(19) . . ?
C8_10 C7_10 C12_10 120.6(2) . . ?
C6_10 C7_10 C12_10 121.3(2) . . ?
C7_10 C8_10 C9_10 122.09(19) . . ?
C7_10 C8_10 H8_10 119.0 . . ?
C9_10 C8_10 H8_10 119.0 . . ?
C4_10 C9_10 C8_10 117.95(19) . . ?
C4_10 C9_10 C10_10 121.67(18) . . ?
C8_10 C9_10 C10_10 120.37(19) . . ?
C9_10 C10_10 H10A_10 109.5 . . ?
C9_10 C10_10 H10B_10 109.5 . . ?
H10A_10 C10_10 H10B_10 109.5 . . ?
C9_10 C10_10 H10C_10 109.5 . . ?
H10A_10 C10_10 H10C_10 109.5 . . ?
H10B_10 C10_10 H10C_10 109.5 . . ?
C5_10 C11_10 H11A_10 109.5 . . ?
C5_10 C11_10 H11B_10 109.5 . . ?
H11A_10 C11_10 H11B_10 109.5 . . ?
C5_10 C11_10 H11C_10 109.5 . . ?
H11A_10 C11_10 H11C_10 109.5 . . ?
H11B_10 C11_10 H11C_10 109.5 . . ?
C7_10 C12_10 H12A_10 109.5 . . ?
C7_10 C12_10 H12B_10 109.5 . . ?
H12A_10 C12_10 H12B_10 109.5 . . ?
C7_10 C12_10 H12C_10 109.5 . . ?
H12A_10 C12_10 H12C_10 109.5 . . ?
H12B_10 C12_10 H12C_10 109.5 . . ?
C18_10 C13_10 C14_10 121.66(19) . . ?
C18_10 C13_10 N4_10 119.89(19) . . ?
C14_10 C13_10 N4_10 118.21(18) . . ?
C15_10 C14_10 C13_10 117.9(2) . . ?
C15_10 C14_10 C20_10 118.9(2) . . ?
C13_10 C14_10 C20_10 123.27(19) . . ?
C16_10 C15_10 C14_10 121.9(2) . . ?
C16_10 C15_10 H15_10 119.0 . . ?
C14_10 C15_10 H15_10 119.0 . . ?
C17_10 C16_10 C15_10 118.4(2) . . ?
C17_10 C16_10 C21_10 121.1(2) . . ?
C15_10 C16_10 C21_10 120.4(2) . . ?
C16_10 C17_10 C18_10 122.1(2) . . ?
C16_10 C17_10 H17_10 118.9 . . ?
C18_10 C17_10 H17_10 118.9 . . ?
C13_10 C18_10 C17_10 118.0(2) . . ?
C13_10 C18_10 C19_10 122.07(19) . . ?
C17_10 C18_10 C19_10 120.0(2) . . ?
C18_10 C19_10 H19A_10 109.5 . . ?
C18_10 C19_10 H19B_10 109.5 . . ?
H19A_10 C19_10 H19B_10 109.5 . . ?
C18_10 C19_10 H19C_10 109.5 . . ?
H19A_10 C19_10 H19C_10 109.5 . . ?
H19B_10 C19_10 H19C_10 109.5 . . ?
C14_10 C20_10 H20A_10 109.5 . . ?
C14_10 C20_10 H20B_10 109.5 . . ?
H20A_10 C20_10 H20B_10 109.5 . . ?
C14_10 C20_10 H20C_10 109.5 . . ?
H20A_10 C20_10 H20C_10 109.5 . . ?
H20B_10 C20_10 H20C_10 109.5 . . ?
C16_10 C21_10 H21A_10 109.5 . . ?
C16_10 C21_10 H21B_10 109.5 . . ?
H21A_10 C21_10 H21B_10 109.5 . . ?
C16_10 C21_10 H21C_10 109.5 . . ?
H21A_10 C21_10 H21C_10 109.5 . . ?
H21B_10 C21_10 H21C_10 109.5 . . ?
C4_101 N4_10 C13_10 129.20(17) . . ?
C4_101 N4_10 C5 112.60(16) . . ?
C13_10 N4_10 C5 117.37(16) . . ?
C4_101 N5_10 C4_10 126.76(17) . . ?
C4_101 N5_10 C6_101 112.83(16) . . ?
C4_10 N5_10 C6_101 119.07(16) . . ?
C2_11 C1_11 C6_11 120.3(2) . . ?
C2_11 C1_11 H1_11 119.8 . . ?
C6_11 C1_11 H1_11 119.8 . . ?
C3_11 C2_11 C1_11 120.1(2) . . ?
C3_11 C2_11 H2_11 120.0 . . ?
C1_11 C2_11 H2_11 120.0 . . ?
C2_11 C3_11 C4_11 119.9(2) . . ?
C2_11 C3_11 H3_11 120.0 . . ?
C4_11 C3_11 H3_11 120.0 . . ?
C5_11 C4_11 C3_11 119.9(2) . . ?
C5_11 C4_11 H4_11 120.0 . . ?
C3_11 C4_11 H4_11 120.0 . . ?
C6_11 C5_11 C4_11 120.0(2) . . ?
C6_11 C5_11 H5_11 120.0 . . ?
C4_11 C5_11 H5_11 120.0 . . ?
C1_11 C6_11 C5_11 119.7(2) . . ?
C1_11 C6_11 H6_11 120.2 . . ?
C5_11 C6_11 H6_11 120.2 . . ?
N5_5 C4_51 N4_5 108.84(17) . . ?
N5_5 C4_51 B1_3 126.94(18) . . ?
N4_5 C4_51 B1_3 124.17(17) . . ?
N4_5 C5_51 C6_51 103.15(17) . . ?
N4_5 C5_51 H5A_51 111.1 . . ?
C6_51 C5_51 H5A_51 111.1 . . ?
N4_5 C5_51 H5AB_51 111.1 . . ?
C6_51 C5_51 H5AB_51 111.1 . . ?
H5A_51 C5_51 H5AB_51 109.1 . . ?
N5_5 C6_51 C5_51 102.53(17) . . ?
N5_5 C6_51 H6A_51 111.3 . . ?
C5_51 C6_51 H6A_51 111.3 . . ?
N5_5 C6_51 H6AB_51 111.3 . . ?
C5_51 C6_51 H6AB_51 111.3 . . ?
H6A_51 C6_51 H6AB_51 109.2 . . ?
N4_10 C4_101 N5_10 108.97(17) . . ?
N4_10 C4_101 B1_8 123.73(17) . . ?
N5_10 C4_101 B1_8 127.18(17) . . ?
N5_10 C6_101 C5 102.59(16) . . ?
N5_10 C6_101 H6A_101 111.2 . . ?
C5 C6_101 H6A_101 111.2 . . ?
N5_10 C6_101 H6AB_101 111.2 . . ?
C5 C6_101 H6AB_101 111.2 . . ?
H6A_101 C6_101 H6AB_101 109.2 . . ?

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
C14_1 C1_1 C2_1 C3_1 167.30(19) . . . . ?
B1_3 C1_1 C2_1 C3_1 -16.8(3) . . . . ?
C14_1 C1_1 C2_1 C11_1 -9.9(3) . . . . ?
B1_3 C1_1 C2_1 C11_1 166.00(18) . . . . ?
C11_1 C2_1 C3_1 C4_1 -2.9(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 179.96(18) . . . . ?
C11_1 C2_1 C3_1 B2_3 171.27(17) . . . . ?
C1_1 C2_1 C3_1 B2_3 -5.9(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -178.07(19) . . . . ?
B2_3 C3_1 C4_1 C5_1 8.1(3) . . . . ?
C2_1 C3_1 C4_1 C9_1 0.6(3) . . . . ?
B2_3 C3_1 C4_1 C9_1 -173.20(18) . . . . ?
C3_1 C4_1 C5_1 C6_1 -179.0(2) . . . . ?
C9_1 C4_1 C5_1 C6_1 2.3(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 -0.1(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 -1.2(4) . . . . ?
C6_1 C7_1 C8_1 C9_1 0.3(3) . . . . ?
C7_1 C8_1 C9_1 C10_1 179.7(2) . . . . ?
C7_1 C8_1 C9_1 C4_1 2.0(3) . . . . ?
C3_1 C4_1 C9_1 C10_1 0.3(3) . . . . ?
C5_1 C4_1 C9_1 C10_1 179.12(19) . . . . ?
C3_1 C4_1 C9_1 C8_1 178.06(19) . . . . ?
C5_1 C4_1 C9_1 C8_1 -3.2(3) . . . . ?
C8_1 C9_1 C10_1 C11_1 -176.64(19) . . . . ?
C4_1 C9_1 C10_1 C11_1 1.1(3) . . . . ?
C9_1 C10_1 C11_1 C12_1 172.58(19) . . . . ?
C9_1 C10_1 C11_1 C2_1 -3.3(3) . . . . ?
C3_1 C2_1 C11_1 C10_1 4.3(3) . . . . ?
C1_1 C2_1 C11_1 C10_1 -178.52(18) . . . . ?
C3_1 C2_1 C11_1 C12_1 -171.70(18) . . . . ?
C1_1 C2_1 C11_1 C12_1 5.5(3) . . . . ?
C10_1 C11_1 C12_1 C13_1 -173.4(2) . . . . ?
C2_1 C11_1 C12_1 C13_1 2.5(3) . . . . ?
C11_1 C12_1 C13_1 C14_1 -6.0(3) . . . . ?
C2_1 C1_1 C14_1 C13_1 6.8(3) . . . . ?
B1_3 C1_1 C14_1 C13_1 -169.28(19) . . . . ?
C12_1 C13_1 C14_1 C1_1 1.3(3) . . . . ?
C14_2 C1_2 C2_2 C3_2 178.73(19) . . . . ?
B2_3 C1_2 C2_2 C3_2 4.7(3) . . . . ?
C14_2 C1_2 C2_2 C7_2 -0.8(3) . . . . ?
B2_3 C1_2 C2_2 C7_2 -174.81(19) . . . . ?
C1_2 C2_2 C3_2 C4_2 -178.3(2) . . . . ?
C7_2 C2_2 C3_2 C4_2 1.2(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.0(4) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.1(4) . . . . ?
C4_2 C5_2 C6_2 C7_2 0.5(4) . . . . ?
C5_2 C6_2 C7_2 C8_2 178.4(2) . . . . ?
C5_2 C6_2 C7_2 C2_2 -0.3(4) . . . . ?
C1_2 C2_2 C7_2 C8_2 0.3(3) . . . . ?
C3_2 C2_2 C7_2 C8_2 -179.3(2) . . . . ?
C1_2 C2_2 C7_2 C6_2 179.0(2) . . . . ?
C3_2 C2_2 C7_2 C6_2 -0.6(3) . . . . ?
C6_2 C7_2 C8_2 C9_2 -178.3(2) . . . . ?
C2_2 C7_2 C8_2 C9_2 0.4(3) . . . . ?
C7_2 C8_2 C9_2 C10_2 179.6(2) . . . . ?
C7_2 C8_2 C9_2 C14_2 -0.5(3) . . . . ?
C8_2 C9_2 C10_2 C11_2 -178.7(2) . . . . ?
C14_2 C9_2 C10_2 C11_2 1.4(3) . . . . ?
C9_2 C10_2 C11_2 C12_2 0.7(3) . . . . ?
C10_2 C11_2 C12_2 C13_2 -1.2(3) . . . . ?
C11_2 C12_2 C13_2 C14_2 -0.4(3) . . . . ?
C2_2 C1_2 C14_2 C13_2 -176.48(18) . . . . ?
B2_3 C1_2 C14_2 C13_2 -2.0(3) . . . . ?
C2_2 C1_2 C14_2 C9_2 0.7(3) . . . . ?
B2_3 C1_2 C14_2 C9_2 175.17(18) . . . . ?
C12_2 C13_2 C14_2 C1_2 179.63(19) . . . . ?
C12_2 C13_2 C14_2 C9_2 2.4(3) . . . . ?
C8_2 C9_2 C14_2 C1_2 -0.1(3) . . . . ?
C10_2 C9_2 C14_2 C1_2 179.89(19) . . . . ?
C8_2 C9_2 C14_2 C13_2 177.25(19) . . . . ?
C10_2 C9_2 C14_2 C13_2 -2.8(3) . . . . ?
C14_1 C1_1 B1_3 N1_4 -164.47(17) . . . . ?
C2_1 C1_1 B1_3 N1_4 19.7(3) . . . . ?
C14_1 C1_1 B1_3 C4_51 71.0(2) . . . . ?
C2_1 C1_1 B1_3 C4_51 -104.8(2) . . . . ?
C2_1 C3_1 B2_3 N1_4 24.3(3) . . . . ?
C4_1 C3_1 B2_3 N1_4 -161.81(18) . . . . ?
C2_1 C3_1 B2_3 C1_2 -145.97(19) . . . . ?
C4_1 C3_1 B2_3 C1_2 27.9(3) . . . . ?
C2_2 C1_2 B2_3 N1_4 81.9(2) . . . . ?
C14_2 C1_2 B2_3 N1_4 -92.2(2) . . . . ?
C2_2 C1_2 B2_3 C3_1 -107.7(2) . . . . ?
C14_2 C1_2 B2_3 C3_1 78.3(2) . . . . ?
C4_4 C3 C2_4 C1_4 -0.8(3) . . . . ?
C6_4 C1_4 C2_4 C3 1.0(3) . . . . ?
N3_4 C1_4 C2_4 C3 -177.11(18) . . . . ?
C2_4 C3 C4_4 C5_4 -0.1(3) . . . . ?
C2_4 C3 C4_4 C7_4 178.7(2) . . . . ?
C3 C4_4 C5_4 C6_4 0.7(3) . . . . ?
C7_4 C4_4 C5_4 C6_4 -178.0(2) . . . . ?
C2_4 C1_4 C6_4 C5_4 -0.3(3) . . . . ?
N3_4 C1_4 C6_4 C5_4 177.81(19) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.5(3) . . . . ?
C5_4 C4_4 C7_4 F8_11 -10.0(3) . . . . ?
C3 C4_4 C7_4 F8_11 171.3(2) . . . . ?
C5_4 C4_4 C7_4 F10_11 -132.3(2) . . . . ?
C3 C4_4 C7_4 F10_11 48.9(3) . . . . ?
C5_4 C4_4 C7_4 F9_11 110.8(2) . . . . ?
C3 C4_4 C7_4 F9_11 -67.9(3) . . . . ?
C3_1 B2_3 N1_4 N2_4 172.58(16) . . . . ?
C1_2 B2_3 N1_4 N2_4 -16.3(2) . . . . ?
C3_1 B2_3 N1_4 B1_3 -20.5(3) . . . . ?
C1_2 B2_3 N1_4 B1_3 150.61(18) . . . . ?
C1_1 B1_3 N1_4 N2_4 165.19(16) . . . . ?
C4_51 B1_3 N1_4 N2_4 -71.8(2) . . . . ?
C1_1 B1_3 N1_4 B2_3 -0.3(3) . . . . ?
C4_51 B1_3 N1_4 B2_3 122.7(2) . . . . ?
B2_3 N1_4 N2_4 N3_4 -179.16(17) . . . . ?
B1_3 N1_4 N2_4 N3_4 13.7(3) . . . . ?
N1_4 N2_4 N3_4 C1_4 175.24(16) . . . . ?
C6_4 C1_4 N3_4 N2_4 148.59(19) . . . . ?
C2_4 C1_4 N3_4 N2_4 -33.3(3) . . . . ?
C9_5 C4_5 C5_5 C6_5 2.1(3) . . . . ?
N4_5 C4_5 C5_5 C6_5 175.94(18) . . . . ?
C9_5 C4_5 C5_5 C11_5 -177.0(2) . . . . ?
N4_5 C4_5 C5_5 C11_5 -3.1(3) . . . . ?
C4_5 C5_5 C6_5 C7_5 -0.6(3) . . . . ?
C11_5 C5_5 C6_5 C7_5 178.5(2) . . . . ?
C5_5 C6_5 C7_5 C8_5 -0.6(3) . . . . ?
C5_5 C6_5 C7_5 C12_5 -179.6(2) . . . . ?
C6_5 C7_5 C8_5 C9_5 0.3(3) . . . . ?
C12_5 C7_5 C8_5 C9_5 179.3(2) . . . . ?
C7_5 C8_5 C9_5 C4_5 1.1(3) . . . . ?
C7_5 C8_5 C9_5 C10_5 -178.9(2) . . . . ?
C5_5 C4_5 C9_5 C8_5 -2.4(3) . . . . ?
N4_5 C4_5 C9_5 C8_5 -176.04(18) . . . . ?
C5_5 C4_5 C9_5 C10_5 177.7(2) . . . . ?
N4_5 C4_5 C9_5 C10_5 4.0(3) . . . . ?
C18_5 C13_5 C14_5 C15_5 4.7(3) . . . . ?
N5_5 C13_5 C14_5 C15_5 178.27(18) . . . . ?
C18_5 C13_5 C14_5 C20_5 -172.44(19) . . . . ?
N5_5 C13_5 C14_5 C20_5 1.1(3) . . . . ?
C13_5 C14_5 C15_5 C16_5 -0.4(3) . . . . ?
C20_5 C14_5 C15_5 C16_5 176.84(19) . . . . ?
C14_5 C15_5 C16_5 C17_5 -3.3(3) . . . . ?
C14_5 C15_5 C16_5 C21_5 176.5(2) . . . . ?
C15_5 C16_5 C17_5 C18_5 2.8(3) . . . . ?
C21_5 C16_5 C17_5 C18_5 -177.00(19) . . . . ?
C16_5 C17_5 C18_5 C13_5 1.3(3) . . . . ?
C16_5 C17_5 C18_5 C19_5 -175.90(19) . . . . ?
C14_5 C13_5 C18_5 C17_5 -5.2(3) . . . . ?
N5_5 C13_5 C18_5 C17_5 -178.76(17) . . . . ?
C14_5 C13_5 C18_5 C19_5 171.96(19) . . . . ?
N5_5 C13_5 C18_5 C19_5 -1.6(3) . . . . ?
C9_5 C4_5 N4_5 C4_51 -92.3(3) . . . . ?
C5_5 C4_5 N4_5 C4_51 93.8(3) . . . . ?
C9_5 C4_5 N4_5 C5_51 98.5(2) . . . . ?
C5_5 C4_5 N4_5 C5_51 -75.4(2) . . . . ?
C14_5 C13_5 N5_5 C4_51 111.4(2) . . . . ?
C18_5 C13_5 N5_5 C4_51 -74.9(3) . . . . ?
C14_5 C13_5 N5_5 C6_51 -84.5(2) . . . . ?
C18_5 C13_5 N5_5 C6_51 89.2(2) . . . . ?
C14_6 C1_6 C2_6 C3_6 -165.92(18) . . . . ?
B1_8 C1_6 C2_6 C3_6 17.6(3) . . . . ?
C14_6 C1_6 C2_6 C11_6 10.5(3) . . . . ?
B1_8 C1_6 C2_6 C11_6 -165.94(18) . . . . ?
C11_6 C2_6 C3_6 C4_6 2.6(3) . . . . ?
C1_6 C2_6 C3_6 C4_6 178.99(17) . . . . ?
C11_6 C2_6 C3_6 B2_8 -170.90(17) . . . . ?
C1_6 C2_6 C3_6 B2_8 5.5(3) . . . . ?
C2_6 C3_6 C4_6 C5_6 178.90(18) . . . . ?
B2_8 C3_6 C4_6 C5_6 -7.9(3) . . . . ?
C2_6 C3_6 C4_6 C9_6 -0.4(3) . . . . ?
B2_8 C3_6 C4_6 C9_6 172.75(18) . . . . ?
C3_6 C4_6 C5_6 C6_6 177.0(2) . . . . ?
C9_6 C4_6 C5_6 C6_6 -3.6(3) . . . . ?
C4_6 C5_6 C6_6 C7_6 1.0(3) . . . . ?
C5_6 C6_6 C7_6 C8_6 1.6(4) . . . . ?
C6_6 C7_6 C8_6 C9_6 -1.3(3) . . . . ?
C7_6 C8_6 C9_6 C10_6 -178.4(2) . . . . ?
C7_6 C8_6 C9_6 C4_6 -1.4(3) . . . . ?
C5_6 C4_6 C9_6 C10_6 -179.15(18) . . . . ?
C3_6 C4_6 C9_6 C10_6 0.2(3) . . . . ?
C5_6 C4_6 C9_6 C8_6 3.8(3) . . . . ?
C3_6 C4_6 C9_6 C8_6 -176.83(18) . . . . ?
C8_6 C9_6 C10_6 C11_6 174.7(2) . . . . ?
C4_6 C9_6 C10_6 C11_6 -2.3(3) . . . . ?
C9_6 C10_6 C11_6 C12_6 -170.9(2) . . . . ?
C9_6 C10_6 C11_6 C2_6 4.5(3) . . . . ?
C3_6 C2_6 C11_6 C10_6 -4.7(3) . . . . ?
C1_6 C2_6 C11_6 C10_6 178.88(18) . . . . ?
C3_6 C2_6 C11_6 C12_6 170.81(19) . . . . ?
C1_6 C2_6 C11_6 C12_6 -5.6(3) . . . . ?
C10_6 C11_6 C12_6 C13_6 172.5(2) . . . . ?
C2_6 C11_6 C12_6 C13_6 -2.9(3) . . . . ?
C11_6 C12_6 C13_6 C14_6 6.4(3) . . . . ?
C2_6 C1_6 C14_6 C13_6 -7.4(3) . . . . ?
B1_8 C1_6 C14_6 C13_6 169.15(19) . . . . ?
C12_6 C13_6 C14_6 C1_6 -1.1(3) . . . . ?
C14_7 C1_7 C2_7 C3_7 175.58(17) . . . . ?
B2_8 C1_7 C2_7 C3_7 -1.0(3) . . . . ?
C14_7 C1_7 C2_7 C7_7 -2.0(3) . . . . ?
B2_8 C1_7 C2_7 C7_7 -178.49(17) . . . . ?
C1_7 C2_7 C3_7 C4_7 -177.97(18) . . . . ?
C7_7 C2_7 C3_7 C4_7 -0.4(3) . . . . ?
C2_7 C3_7 C4_7 C5_7 -0.9(3) . . . . ?
C3_7 C4_7 C5_7 C6_7 1.4(3) . . . . ?
C4_7 C5_7 C6_7 C7_7 -0.7(3) . . . . ?
C5_7 C6_7 C7_7 C8_7 178.0(2) . . . . ?
C5_7 C6_7 C7_7 C2_7 -0.6(3) . . . . ?
C1_7 C2_7 C7_7 C8_7 0.1(3) . . . . ?
C3_7 C2_7 C7_7 C8_7 -177.57(18) . . . . ?
C1_7 C2_7 C7_7 C6_7 178.71(18) . . . . ?
C3_7 C2_7 C7_7 C6_7 1.1(3) . . . . ?
C6_7 C7_7 C8_7 C9_7 -177.00(19) . . . . ?
C2_7 C7_7 C8_7 C9_7 1.6(3) . . . . ?
C7_7 C8_7 C9_7 C10_7 177.03(19) . . . . ?
C7_7 C8_7 C9_7 C14_7 -1.3(3) . . . . ?
C8_7 C9_7 C10_7 C11_7 -178.1(2) . . . . ?
C14_7 C9_7 C10_7 C11_7 0.3(3) . . . . ?
C9_7 C10_7 C11_7 C12_7 -0.9(3) . . . . ?
C10_7 C11_7 C12_7 C13_7 0.2(3) . . . . ?
C11_7 C12_7 C13_7 C14_7 1.2(3) . . . . ?
C2_7 C1_7 C14_7 C13_7 -177.85(18) . . . . ?
B2_8 C1_7 C14_7 C13_7 -1.5(3) . . . . ?
C2_7 C1_7 C14_7 C9_7 2.3(3) . . . . ?
B2_8 C1_7 C14_7 C9_7 178.58(18) . . . . ?
C12_7 C13_7 C14_7 C1_7 178.3(2) . . . . ?
C12_7 C13_7 C14_7 C9_7 -1.8(3) . . . . ?
C8_7 C9_7 C14_7 C1_7 -0.7(3) . . . . ?
C10_7 C9_7 C14_7 C1_7 -179.07(18) . . . . ?
C8_7 C9_7 C14_7 C13_7 179.44(18) . . . . ?
C10_7 C9_7 C14_7 C13_7 1.0(3) . . . . ?
C14_6 C1_6 B1_8 N1_9 162.52(18) . . . . ?
C2_6 C1_6 B1_8 N1_9 -21.1(3) . . . . ?
C14_6 C1_6 B1_8 C4_101 -72.3(2) . . . . ?
C2_6 C1_6 B1_8 C4_101 104.1(2) . . . . ?
C2_6 C3_6 B2_8 N1_9 -23.3(3) . . . . ?
C4_6 C3_6 B2_8 N1_9 163.49(18) . . . . ?
C2_6 C3_6 B2_8 C1_7 147.78(19) . . . . ?
C4_6 C3_6 B2_8 C1_7 -25.4(3) . . . . ?
C2_7 C1_7 B2_8 N1_9 93.0(2) . . . . ?
C14_7 C1_7 B2_8 N1_9 -83.3(2) . . . . ?
C2_7 C1_7 B2_8 C3_6 -78.2(2) . . . . ?
C14_7 C1_7 B2_8 C3_6 105.5(2) . . . . ?
C6_9 C1_9 C2_9 C3_9 -0.1(3) . . . . ?
N3_9 C1_9 C2_9 C3_9 177.97(18) . . . . ?
C1_9 C2_9 C3_9 C4_9 0.8(3) . . . . ?
C2_9 C3_9 C4_9 C5_9 -0.9(3) . . . . ?
C2_9 C3_9 C4_9 C7_9 177.7(2) . . . . ?
C3_9 C4_9 C5_9 C6_9 0.3(3) . . . . ?
C7_9 C4_9 C5_9 C6_9 -178.3(2) . . . . ?
C2_9 C1_9 C6_9 C5_9 -0.5(3) . . . . ?
N3_9 C1_9 C6_9 C5_9 -178.69(19) . . . . ?
C4_9 C5_9 C6_9 C1_9 0.4(3) . . . . ?
C5_9 C4_9 C7_9 F3_9 -36.0(3) . . . . ?
C3_9 C4_9 C7_9 F3_9 145.4(2) . . . . ?
C5_9 C4_9 C7_9 F2_9 82.6(3) . . . . ?
C3_9 C4_9 C7_9 F2_9 -96.0(3) . . . . ?
C5_9 C4_9 C7_9 F1_9 -158.7(2) . . . . ?
C3_9 C4_9 C7_9 F1_9 22.7(3) . . . . ?
C3_6 B2_8 N1_9 N2_9 -173.85(16) . . . . ?
C1_7 B2_8 N1_9 N2_9 14.4(2) . . . . ?
C3_6 B2_8 N1_9 B1_8 18.7(3) . . . . ?
C1_7 B2_8 N1_9 B1_8 -153.14(18) . . . . ?
C1_6 B1_8 N1_9 N2_9 -163.91(16) . . . . ?
C4_101 B1_8 N1_9 N2_9 72.6(2) . . . . ?
C1_6 B1_8 N1_9 B2_8 2.2(3) . . . . ?
C4_101 B1_8 N1_9 B2_8 -121.3(2) . . . . ?
B2_8 N1_9 N2_9 N3_9 178.56(17) . . . . ?
B1_8 N1_9 N2_9 N3_9 -13.7(2) . . . . ?
N1_9 N2_9 N3_9 C1_9 -176.23(15) . . . . ?
C6_9 C1_9 N3_9 N2_9 -148.65(18) . . . . ?
C2_9 C1_9 N3_9 N2_9 33.2(3) . . . . ?
C9_10 C4_10 C5_10 C6_10 6.7(3) . . . . ?
N5_10 C4_10 C5_10 C6_10 179.67(17) . . . . ?
C9_10 C4_10 C5_10 C11_10 -170.20(19) . . . . ?
N5_10 C4_10 C5_10 C11_10 2.8(3) . . . . ?
C4_10 C5_10 C6_10 C7_10 -2.5(3) . . . . ?
C11_10 C5_10 C6_10 C7_10 174.44(19) . . . . ?
C5_10 C6_10 C7_10 C8_10 -3.1(3) . . . . ?
C5_10 C6_10 C7_10 C12_10 175.76(19) . . . . ?
C6_10 C7_10 C8_10 C9_10 4.9(3) . . . . ?
C12_10 C7_10 C8_10 C9_10 -173.98(19) . . . . ?
C5_10 C4_10 C9_10 C8_10 -5.0(3) . . . . ?
N5_10 C4_10 C9_10 C8_10 -177.99(17) . . . . ?
C5_10 C4_10 C9_10 C10_10 173.50(18) . . . . ?
N5_10 C4_10 C9_10 C10_10 0.5(3) . . . . ?
C7_10 C8_10 C9_10 C4_10 -1.0(3) . . . . ?
C7_10 C8_10 C9_10 C10_10 -179.47(19) . . . . ?
C18_10 C13_10 C14_10 C15_10 -2.2(3) . . . . ?
N4_10 C13_10 C14_10 C15_10 -176.56(18) . . . . ?
C18_10 C13_10 C14_10 C20_10 177.12(19) . . . . ?
N4_10 C13_10 C14_10 C20_10 2.8(3) . . . . ?
C13_10 C14_10 C15_10 C16_10 1.7(3) . . . . ?
C20_10 C14_10 C15_10 C16_10 -177.6(2) . . . . ?
C14_10 C15_10 C16_10 C17_10 -0.8(3) . . . . ?
C14_10 C15_10 C16_10 C21_10 177.2(2) . . . . ?
C15_10 C16_10 C17_10 C18_10 0.3(3) . . . . ?
C21_10 C16_10 C17_10 C18_10 -177.7(2) . . . . ?
C14_10 C13_10 C18_10 C17_10 1.7(3) . . . . ?
N4_10 C13_10 C18_10 C17_10 175.98(18) . . . . ?
C14_10 C13_10 C18_10 C19_10 -178.0(2) . . . . ?
N4_10 C13_10 C18_10 C19_10 -3.7(3) . . . . ?
C16_10 C17_10 C18_10 C13_10 -0.7(3) . . . . ?
C16_10 C17_10 C18_10 C19_10 179.0(2) . . . . ?
C18_10 C13_10 N4_10 C4_101 93.6(3) . . . . ?
C14_10 C13_10 N4_10 C4_101 -92.0(3) . . . . ?
C18_10 C13_10 N4_10 C5 -97.7(2) . . . . ?
C14_10 C13_10 N4_10 C5 76.7(2) . . . . ?
C6_101 C5 N4_10 C4_101 1.0(2) . . . . ?
C6_101 C5 N4_10 C13_10 -169.53(18) . . . . ?
C9_10 C4_10 N5_10 C4_101 -113.5(2) . . . . ?
C5_10 C4_10 N5_10 C4_101 73.3(3) . . . . ?
C9_10 C4_10 N5_10 C6_101 80.7(2) . . . . ?
C5_10 C4_10 N5_10 C6_101 -92.5(2) . . . . ?
C6_11 C1_11 C2_11 C3_11 -1.2(4) . . . . ?
C1_11 C2_11 C3_11 C4_11 1.2(4) . . . . ?
C2_11 C3_11 C4_11 C5_11 -0.8(4) . . . . ?
C3_11 C4_11 C5_11 C6_11 0.4(4) . . . . ?
C2_11 C1_11 C6_11 C5_11 0.8(4) . . . . ?
C4_11 C5_11 C6_11 C1_11 -0.4(4) . . . . ?
C13_5 N5_5 C4_51 N4_5 164.14(18) . . . . ?
C6_51 N5_5 C4_51 N4_5 -0.8(2) . . . . ?
C13_5 N5_5 C4_51 B1_3 -18.6(3) . . . . ?
C6_51 N5_5 C4_51 B1_3 176.47(18) . . . . ?
C4_5 N4_5 C4_51 N5_5 -165.95(19) . . . . ?
C5_51 N4_5 C4_51 N5_5 3.7(2) . . . . ?
C4_5 N4_5 C4_51 B1_3 16.7(3) . . . . ?
C5_51 N4_5 C4_51 B1_3 -173.67(18) . . . . ?
N1_4 B1_3 C4_51 N5_5 -38.3(3) . . . . ?
C1_1 B1_3 C4_51 N5_5 83.9(2) . . . . ?
N1_4 B1_3 C4_51 N4_5 138.59(19) . . . . ?
C1_1 B1_3 C4_51 N4_5 -99.2(2) . . . . ?
C4_51 N4_5 C5_51 C6_51 -4.9(2) . . . . ?
C4_5 N4_5 C5_51 C6_51 166.09(18) . . . . ?
C4_51 N5_5 C6_51 C5_51 -2.2(2) . . . . ?
C13_5 N5_5 C6_51 C5_51 -168.32(18) . . . . ?
N4_5 C5_51 C6_51 N5_5 3.9(2) . . . . ?
C13_10 N4_10 C4_101 N5_10 166.89(19) . . . . ?
C5 N4_10 C4_101 N5_10 -2.3(2) . . . . ?
C13_10 N4_10 C4_101 B1_8 -17.0(3) . . . . ?
C5 N4_10 C4_101 B1_8 173.90(18) . . . . ?
C4_10 N5_10 C4_101 N4_10 -163.95(18) . . . . ?
C6_101 N5_10 C4_101 N4_10 2.6(2) . . . . ?
C4_10 N5_10 C4_101 B1_8 20.1(3) . . . . ?
C6_101 N5_10 C4_101 B1_8 -173.36(18) . . . . ?
N1_9 B1_8 C4_101 N4_10 -140.34(19) . . . . ?
C1_6 B1_8 C4_101 N4_10 96.9(2) . . . . ?
N1_9 B1_8 C4_101 N5_10 35.1(3) . . . . ?
C1_6 B1_8 C4_101 N5_10 -87.6(2) . . . . ?
C4_101 N5_10 C6_101 C5 -1.9(2) . . . . ?
C4_10 N5_10 C6_101 C5 165.82(18) . . . . ?
N4_10 C5 C6_101 N5_10 0.5(2) . . . . ?

_refine_diff_density_max         0.536
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.052


# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 551 101 ' '
2 0.713 0.011 0.445 12 1 ' '
3 0.287 -0.011 0.555 12 1 ' '
4 1.000 0.500 0.500 549 100 ' '
5 0.055 0.129 0.930 15 0 ' '
6 0.392 0.254 0.424 11 0 ' '
7 0.892 0.246 0.924 11 0 ' '
8 0.555 0.371 0.430 15 0 ' '
9 0.209 0.496 0.942 11 0 ' '
10 0.791 0.504 0.058 10 0 ' '
11 0.445 0.629 0.570 16 0 ' '
12 0.108 0.754 0.076 11 0 ' '
13 0.608 0.746 0.576 11 0 ' '
14 0.945 0.871 0.070 16 0 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
-5 0 5 11.468
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          )
# Solvent Accessible Volume =      1250
# Electrons Found in S.A.V. =       205
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Photo-sensitive
