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

 
data_anre089_ref_a_sq

# 1. Submission Details


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

loop_
_publ_author_name
'Braunschweig, Holger'
;  Institut fuer Anorganische Chemie
   Universitaet Wuerzburg
   Am Hubland
   D-97074 Wuerzburg, Germany
;
'Prieschl, Dominic'
;  Institut fuer Anorganische Chemie
   Universitaet Wuerzburg
   Am Hubland
   D-97074 Wuerzburg, Germany
;
'Rempel, Anna'
;  Institut fuer Anorganische Chemie
   Universitaet Wuerzburg
   Am Hubland
   D-97074 Wuerzburg, Germany
;
_audit_creation_method           'CrysAlisPro 1.171.40.57a (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.  


;
_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
)
TITL AnRe089_ref_a    P 21/n       R = 0.11
CELL   20.8855   17.8414   29.1284     90.00    109.89     90.00
SPGR P21/n
# Solvent Accessible Volume =      1250
# Electrons Found in S.A.V. =       205
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.878 0.358 0.492 !       5.20 eA-3
C102 0.023 0.622 0.427 !       4.74 eA-3
C103 0.502 0.091 0.039 !       3.64 eA-3
C104 0.911 0.342 0.582 !       3.45 eA-3
C105 0.932 0.375 0.494 !       2.90 eA-3
C106 0.136 0.656 0.471 !       2.90 eA-3
C107 0.417 0.110 0.975 !       2.86 eA-3
C108 0.977 0.418 0.491 !       2.68 eA-3
Q109 0.508 0.785 0.440 !       0.62 eA-3
Q110 0.544 0.699 0.909 !       0.60 eA-3
)
;
;

