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

  
data_AnRe126_ref5_a

# 1. Submission Details


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

loop_
_publ_author_name
'Braunschweig, Holger'
;  Institut fuer Anorganische Chemie
   Universitaet Wuerzburg
   Am Hubland
   D-97074 Wuerzburg, Germany
;
'Prieschl, Dominic'
;  Institut fuer Anorganische Chemie
   Universitaet Wuerzburg
   Am Hubland
   D-97074 Wuerzburg, Germany
;
'Rempel, Anna'
;  Institut fuer Anorganische Chemie
   Universitaet Wuerzburg
   Am Hubland
   D-97074 Wuerzburg, Germany
;
'Arrowsmith, Merle'
;  Institut fuer Anorganische Chemie
   Universitaet Wuerzburg
   Am Hubland
   D-97074 Wuerzburg, Germany
;


_audit_creation_method           'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_shelx_SHELXL_version_number     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



