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

 
data_DoPr009

# 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
;
'Arrowsmith, Merle'
;  Institut fuer Anorganische Chemie
   Universitaet Wuerzburg
   Am Hubland
   D-97074 Wuerzburg, Germany
;


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

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B'  'B'   0.0013   0.0007
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    13.097(5)
_cell_length_b                    14.799(7)
_cell_length_c                    14.975(5)
_cell_angle_alpha                 63.842(16)
_cell_angle_beta                  85.29(2)
_cell_angle_gamma                 64.034(18)
_cell_volume                      2319.9(17)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     9898
_cell_measurement_theta_min       2.47
_cell_measurement_theta_max       26.81
 

_exptl_special_details
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description        block
_exptl_crystal_colour             yellow
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.155          
_exptl_crystal_F_000              868
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.202
_exptl_crystal_size_mid           0.149
_exptl_crystal_size_min           0.105
_exptl_absorpt_coefficient_mu     0.067
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6377
_exptl_absorpt_correction_T_max   0.7454
_exptl_absorpt_process_details    'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_monochromator   'multi-layer mirror'
_diffrn_source                    'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type   'Bruker X8-APEX II'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector                  'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean  8.333
_diffrn_reflns_number             40497
_diffrn_reflns_av_unetI/netI      0.0391
_diffrn_reflns_av_R_equivalents   0.0459
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          1.530
_diffrn_reflns_theta_max          26.372
_diffrn_reflns_theta_full         26.000
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              9500
_reflns_number_gt                 7156
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction         'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution     'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material   'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

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

;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0531P)²+0.7733P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          9500
_refine_ls_number_parameters      638
_refine_ls_number_restraints      109
_refine_ls_R_factor_all           0.0678
_refine_ls_R_factor_gt            0.0472
_refine_ls_wR_factor_ref          0.1258
_refine_ls_wR_factor_gt           0.1156
_refine_ls_goodness_of_fit_ref    1.038
_refine_ls_restrained_S_all       1.049
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1_1 C 0.55630(13) 0.15324(12) 0.24603(12) 0.0283(3) Uani 1 1 d . . . . .
C2_1 C 0.46877(14) 0.12126(12) 0.27879(13) 0.0316(4) Uani 1 1 d . . . . .
C3_1 C 0.46062(16) 0.04303(13) 0.25614(14) 0.0405(4) Uani 1 1 d . . . . .
H3_1 H 0.400303 0.022555 0.277963 0.049 Uiso 1 1 calc R U . . .
C4_1 C 0.53694(17) -0.00592(14) 0.20312(15) 0.0440(5) Uani 1 1 d . . . . .
C5_1 C 0.62485(16) 0.02281(15) 0.17442(15) 0.0434(5) Uani 1 1 d . . . . .
H5_1 H 0.679923 -0.012371 0.140057 0.052 Uiso 1 1 calc R U . . .
C6_1 C 0.63594(15) 0.10150(14) 0.19391(14) 0.0366(4) Uani 1 1 d . . . . .
C7_1 C 0.73065(18) 0.1326(2) 0.15612(18) 0.0579(6) Uani 1 1 d . . . . .
H7A_1 H 0.775154 0.090520 0.119443 0.087 Uiso 1 1 calc R U . . .
H7B_1 H 0.780767 0.114126 0.212999 0.087 Uiso 1 1 calc R U . . .
H7C_1 H 0.698231 0.213600 0.111089 0.087 Uiso 1 1 calc R U . . .
C8_1 C 0.38440(16) 0.16768(14) 0.34012(15) 0.0405(4) Uani 1 1 d . . . . .
H8A_1 H 0.346068 0.119770 0.372988 0.061 Uiso 1 1 calc R U . . .
H8B_1 H 0.327167 0.244346 0.296121 0.061 Uiso 1 1 calc R U . . .
H8C_1 H 0.424968 0.169185 0.391216 0.061 Uiso 1 1 calc R U . . .
C9_1 C 0.5240(2) -0.08842(17) 0.17739(19) 0.0631(7) Uani 1 1 d . . . . .
H9A_1 H 0.506324 -0.056042 0.104400 0.095 Uiso 1 1 calc R U . . .
H9B_1 H 0.461516 -0.104267 0.209653 0.095 Uiso 1 1 calc R U . . .
H9C_1 H 0.595603 -0.158546 0.201400 0.095 Uiso 1 1 calc R U . . .
C11_1 C 0.71662(13) 0.30820(12) 0.27876(11) 0.0239(3) Uani 1 1 d . . . . .
C10_1 C 0.67602(13) 0.22597(12) 0.32100(11) 0.0245(3) Uani 1 1 d . . . . .
C15_1 C 0.73905(14) 0.12842(13) 0.41005(12) 0.0286(3) Uani 1 1 d . . . . .
C14_1 C 0.83389(14) 0.11765(14) 0.45637(13) 0.0334(4) Uani 1 1 d . . . . .
H14_1 H 0.874016 0.052230 0.517432 0.040 Uiso 1 1 calc R U . . .
C13_1 C 0.87162(14) 0.19958(14) 0.41605(13) 0.0333(4) Uani 1 1 d . . . . .
C12_1 C 0.81306(13) 0.29298(13) 0.32577(12) 0.0287(3) Uani 1 1 d . . . . .
H12_1 H 0.840246 0.348225 0.295369 0.034 Uiso 1 1 calc R U . . .
C16_1 C 0.65623(13) 0.41433(12) 0.18215(11) 0.0247(3) Uani 1 1 d . . . . .
H16A_1 H 0.637845 0.394133 0.132811 0.030 Uiso 1 1 calc R U . . .
H16B_1 H 0.709014 0.448502 0.154411 0.030 Uiso 1 1 calc R U . . .
C17_1 C 0.70348(16) 0.03550(14) 0.45996(13) 0.0369(4) Uani 1 1 d . . . . .
H17A_1 H 0.751633 -0.019996 0.524877 0.055 Uiso 1 1 calc R U . . .
H17B_1 H 0.712620 -0.001174 0.417030 0.055 Uiso 1 1 calc R U . . .
H17C_1 H 0.623013 0.067168 0.470484 0.055 Uiso 1 1 calc R U . . .
C18_1 C 0.97050(16) 0.19030(17) 0.46980(15) 0.0459(5) Uani 1 1 d . . . . .
H18A_1 H 1.022506 0.208706 0.422038 0.069 Uiso 1 1 calc R U . . .
H18B_1 H 1.011932 0.113213 0.523219 0.069 Uiso 1 1 calc R U . . .
H18C_1 H 0.941492 0.242954 0.499177 0.069 Uiso 1 1 calc R U . . .
C1_2 C 0.54535(13) 0.50199(12) 0.19503(10) 0.0220(3) Uani 1 1 d . . . . .
H1_2 H 0.501643 0.560470 0.126956 0.026 Uiso 1 1 calc R U . . .
C2_2 C 0.46248(14) 0.62463(13) 0.27289(11) 0.0273(3) Uani 1 1 d . . . . .
H2A_2 H 0.402724 0.674645 0.213380 0.033 Uiso 1 1 calc R U . . .
H2AB_2 H 0.476443 0.672591 0.295128 0.033 Uiso 1 1 calc R U . . .
C3_2 C 0.42057(15) 0.54980(13) 0.35623(11) 0.0285(3) Uani 1 1 d . . . . .
H3A_2 H 0.473588 0.510112 0.419278 0.034 Uiso 1 1 calc R U . . .
H3AB_2 H 0.343930 0.596810 0.367136 0.034 Uiso 1 1 calc R U . . .
C4_2 C 0.34970(13) 0.41135(12) 0.39568(10) 0.0227(3) Uani 1 1 d . . . . .
N4_2 N 0.41355(11) 0.46681(10) 0.33186(8) 0.0217(3) Uani 1 1 d . . . . .
C5_2 C 0.40625(14) 0.31296(13) 0.48524(11) 0.0264(3) Uani 1 1 d . . . . .
N5_2 N 0.56766(11) 0.55781(10) 0.24553(9) 0.0227(3) Uani 1 1 d . . . . .
C6_2 C 0.34315(15) 0.26014(14) 0.54536(12) 0.0322(4) Uani 1 1 d . . . . .
H6_2 H 0.381522 0.192079 0.605035 0.039 Uiso 1 1 calc R U . . .
C7_2 C 0.22661(16) 0.30322(16) 0.52132(12) 0.0363(4) Uani 1 1 d . . . . .
C8_2 C 0.17240(15) 0.40306(16) 0.43470(12) 0.0357(4) Uani 1 1 d . . . . .
H8_2 H 0.091869 0.434626 0.417882 0.043 Uiso 1 1 calc R U . . .
C9_2 C 0.23156(14) 0.45880(14) 0.37143(11) 0.0291(4) Uani 1 1 d . . . . .
C10_2 C 0.16595(15) 0.57010(16) 0.28220(13) 0.0404(4) Uani 1 1 d . . . . .
H10A_2 H 0.117744 0.562430 0.241943 0.061 Uiso 1 1 calc R U . . .
H10B_2 H 0.219755 0.594565 0.241256 0.061 Uiso 1 1 calc R U . . .
H10C_2 H 0.117436 0.626083 0.305044 0.061 Uiso 1 1 calc R U . . .
C11_2 C 0.53058(14) 0.26734(14) 0.51969(12) 0.0334(4) Uani 1 1 d . . . . .
H11A_2 H 0.562611 0.186096 0.563570 0.050 Uiso 1 1 calc R U . . .
H11B_2 H 0.538717 0.304809 0.556788 0.050 Uiso 1 1 calc R U . . .
H11C_2 H 0.571803 0.281265 0.461258 0.050 Uiso 1 1 calc R U . . .
C12_2 C 0.16098(19) 0.24362(19) 0.58856(15) 0.0504(5) Uani 1 1 d . . . . .
H12A_2 H 0.082416 0.299078 0.584133 0.076 Uiso 1 1 calc R U . . .
H12B_2 H 0.198604 0.202551 0.658094 0.076 Uiso 1 1 calc R U . . .
H12C_2 H 0.159229 0.190474 0.567197 0.076 Uiso 1 1 calc R U . . .
C13_2 C 0.64271(13) 0.60945(12) 0.20867(11) 0.0236(3) Uani 1 1 d . . . . .
C14_2 C 0.63613(14) 0.68333(13) 0.10774(11) 0.0281(3) Uani 1 1 d . . . . .
C15_2 C 0.71364(15) 0.72807(14) 0.08144(12) 0.0341(4) Uani 1 1 d . . . . .
H15_2 H 0.710118 0.776682 0.012823 0.041 Uiso 1 1 calc R U . . .
C16_2 C 0.79573(15) 0.70489(14) 0.15087(13) 0.0342(4) Uani 1 1 d . . . . .
C17_2 C 0.79920(14) 0.63341(14) 0.25059(12) 0.0313(4) Uani 1 1 d . . . . .
H17_2 H 0.854624 0.616950 0.299732 0.038 Uiso 1 1 calc R U . . .
C18_2 C 0.72478(14) 0.58536(12) 0.28083(11) 0.0261(3) Uani 1 1 d . . . . .
C19_2 C 0.73055(16) 0.51085(14) 0.39029(11) 0.0336(4) Uani 1 1 d . . . . .
H19A_2 H 0.803999 0.486602 0.426534 0.050 Uiso 1 1 calc R U . . .
H19B_2 H 0.723773 0.444622 0.397612 0.050 Uiso 1 1 calc R U . . .
H19C_2 H 0.667628 0.552788 0.418055 0.050 Uiso 1 1 calc R U . . .
C20_2 C 0.54591(16) 0.71991(14) 0.02682(11) 0.0365(4) Uani 1 1 d . . . . .
H20A_2 H 0.542722 0.786537 -0.032468 0.055 Uiso 1 1 calc R U . . .
H20B_2 H 0.471231 0.738322 0.051250 0.055 Uiso 1 1 calc R U . . .
H20C_2 H 0.564879 0.658738 0.008848 0.055 Uiso 1 1 calc R U . . .
C21_2 C 0.87682(17) 0.75710(18) 0.11941(15) 0.0474(5) Uani 1 1 d . . . . .
H21A_2 H 0.897535 0.767441 0.174439 0.071 Uiso 1 1 calc R U . . .
H21B_2 H 0.839605 0.830356 0.060154 0.071 Uiso 1 1 calc R U . . .
H21C_2 H 0.946162 0.707506 0.103136 0.071 Uiso 1 1 calc R U . . .
B1_3 B 0.46980(14) 0.44381(13) 0.25623(12) 0.0210(3) Uani 1 1 d . . . . .
N1_3 N 0.47085(10) 0.35303(10) 0.23497(8) 0.0208(3) Uani 1 1 d . . . . .
C1_3 C 0.22887(12) 0.52935(13) 0.05447(10) 0.0229(3) Uani 1 1 d . . . . .
B2_3 B 0.56506(15) 0.24485(14) 0.26727(12) 0.0241(4) Uani 1 1 d . . . . .
N2_3 N 0.38260(10) 0.38440(10) 0.16594(9) 0.0217(3) Uani 1 1 d . . . . .
C2_3 C 0.16348(13) 0.64492(13) 0.00550(11) 0.0288(3) Uani 1 1 d . . . . .
H2_3 H 0.179319 0.691029 0.024945 0.035 Uiso 1 1 calc R U . . .
N3_3 N 0.31927(10) 0.48860(10) 0.12872(8) 0.0214(3) Uani 1 1 d . . . . .
C3_3 C 0.07578(14) 0.69483(15) -0.07093(12) 0.0355(4) Uani 1 1 d . . . . .
H3_3 H 0.032179 0.774473 -0.103197 0.043 Uiso 1 1 calc R U . . .
N4_3 N -0.03581(13) 0.67759(15) -0.17767(11) 0.0463(4) Uani 1 1 d . . . . .
C5_3 C 0.11653(14) 0.51223(15) -0.05022(12) 0.0328(4) Uani 1 1 d . . . . .
H5_3 H 0.100807 0.465667 -0.069086 0.039 Uiso 1 1 calc R U . . .
C6_3 C 0.20303(13) 0.46324(14) 0.02611(11) 0.0267(3) Uani 1 1 d . . . . .
H6_3 H 0.245623 0.383530 0.059873 0.032 Uiso 1 1 calc R U . . .
C7_3 C -0.1015(2) 0.7992(2) -0.22867(18) 0.0777(9) Uani 1 1 d . . . . .
H7A_3 H -0.136275 0.826723 -0.179574 0.117 Uiso 1 1 calc R U . . .
H7B_3 H -0.161902 0.820133 -0.278644 0.117 Uiso 1 1 calc R U . . .
H7C_3 H -0.050659 0.832970 -0.262264 0.117 Uiso 1 1 calc R U . . .
C8_3 C -0.04711(16) 0.6105(2) -0.21951(14) 0.0505(5) Uani 1 1 d . . . . .
H8A_3 H -0.061170 0.549642 -0.167028 0.076 Uiso 1 1 calc R U . . .
H8B_3 H 0.023681 0.578240 -0.245767 0.076 Uiso 1 1 calc R U . . .
H8C_3 H -0.111502 0.658232 -0.274070 0.076 Uiso 1 1 calc R U . . .
C4_3 C 0.05062(14) 0.62959(16) -0.10117(12) 0.0346(4) Uani 1 1 d . . . . .
C1_4 C 0.8430(8) 0.1353(7) 0.7044(4) 0.0551(19) Uani 0.286(3) 1 d G U P A 1
H1_4 H 0.840063 0.160505 0.633907 0.066 Uiso 0.286(3) 1 calc R U P A 1
C2_4 C 0.7704(7) 0.0902(7) 0.7564(6) 0.056(2) Uani 0.286(3) 1 d G U P A 1
H2_4 H 0.717810 0.084580 0.721392 0.068 Uiso 0.286(3) 1 calc R U P A 1
C3_4 C 0.7746(7) 0.0533(7) 0.8596(6) 0.056(2) Uani 0.286(3) 1 d G U P A 1
H3_4 H 0.724975 0.022442 0.895088 0.067 Uiso 0.286(3) 1 calc R U P A 1
C4_4 C 0.8515(8) 0.0615(7) 0.9108(4) 0.0543(19) Uani 0.286(3) 1 d G U P A 1
H4_4 H 0.854392 0.036229 0.981300 0.065 Uiso 0.286(3) 1 calc R U P A 1
C5_4 C 0.9241(7) 0.1066(6) 0.8588(5) 0.0546(18) Uani 0.286(3) 1 d G U P A 1
H5_4 H 0.976646 0.112154 0.893817 0.066 Uiso 0.286(3) 1 calc R U P A 1
C6_4 C 0.9198(7) 0.1435(6) 0.7556(6) 0.0592(19) Uani 0.286(3) 1 d G U P A 1
H6_4 H 0.969483 0.174293 0.720121 0.071 Uiso 0.286(3) 1 calc R U P A 1
C1_14 C 0.9149(6) 0.0511(5) 0.7584(4) 0.0817(18) Uani 0.328(3) 1 d G U P B 2
H1_14 H 0.946909 0.026155 0.709424 0.098 Uiso 0.328(3) 1 calc R U P B 2
C2_14 C 0.8195(5) 0.0385(5) 0.7979(5) 0.0732(17) Uani 0.328(3) 1 d G U P B 2
H2_14 H 0.786228 0.004950 0.775834 0.088 Uiso 0.328(3) 1 calc R U P B 2
C3_14 C 0.7727(4) 0.0750(5) 0.8695(5) 0.0618(19) Uani 0.328(3) 1 d G U P B 2
H3_14 H 0.707507 0.066365 0.896499 0.074 Uiso 0.328(3) 1 calc R U P B 2
C4_14 C 0.8214(6) 0.1241(4) 0.9018(4) 0.0612(16) Uani 0.328(3) 1 d G U P B 2
H4_14 H 0.789465 0.148986 0.950755 0.073 Uiso 0.328(3) 1 calc R U P B 2
C5_14 C 0.9169(6) 0.1366(5) 0.8623(5) 0.0635(17) Uani 0.328(3) 1 d G U P B 2
H5_14 H 0.950146 0.170191 0.884347 0.076 Uiso 0.328(3) 1 calc R U P B 2
C6_14 C 0.9636(5) 0.1002(5) 0.7906(5) 0.0698(18) Uani 0.328(3) 1 d G U P B 2
H6_14 H 1.028869 0.108777 0.763681 0.084 Uiso 0.328(3) 1 calc R U P B 2
C1_15 C 0.7636(4) 0.0997(5) 0.7758(4) 0.0526(15) Uani 0.385(3) 1 d G U P C 3
H1_15 H 0.695510 0.105550 0.750717 0.063 Uiso 0.385(3) 1 calc R U P C 3
C2_15 C 0.7796(5) 0.0809(6) 0.8742(4) 0.0568(18) Uani 0.385(3) 1 d G U P C 3
H2_15 H 0.722491 0.073925 0.916409 0.068 Uiso 0.385(3) 1 calc R U P C 3
C3_15 C 0.8792(5) 0.0724(6) 0.9109(3) 0.0644(18) Uani 0.385(3) 1 d G U P C 3
H3_15 H 0.890189 0.059574 0.978152 0.077 Uiso 0.385(3) 1 calc R U P C 3
C4_15 C 0.9628(4) 0.0827(5) 0.8491(4) 0.0644(17) Uani 0.385(3) 1 d G U P C 3
H4_15 H 1.030906 0.076847 0.874204 0.077 Uiso 0.385(3) 1 calc R U P C 3
C5_15 C 0.9468(5) 0.1015(5) 0.7507(4) 0.0586(16) Uani 0.385(3) 1 d G U P C 3
H5_15 H 1.003926 0.108472 0.708512 0.070 Uiso 0.385(3) 1 calc R U P C 3
C6_15 C 0.8472(5) 0.1100(5) 0.7140(3) 0.0571(16) Uani 0.385(3) 1 d G U P C 3
H6_15 H 0.836229 0.122824 0.646767 0.069 Uiso 0.385(3) 1 calc R U P C 3
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1_1 C2_1 1.399(2) . ?
C1_1 C6_1 1.406(2) . ?
C1_1 B2_3 1.573(2) . ?
C2_1 C3_1 1.388(2) . ?
C2_1 C8_1 1.504(2) . ?
C3_1 C4_1 1.377(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.370(3) . ?
C4_1 C9_1 1.508(2) . ?
C5_1 C6_1 1.385(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.492(3) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C11_1 C12_1 1.378(2) . ?
C11_1 C10_1 1.413(2) . ?
C11_1 C16_1 1.511(2) . ?
C10_1 C15_1 1.408(2) . ?
C10_1 B2_3 1.573(2) . ?
C15_1 C14_1 1.386(2) . ?
C15_1 C17_1 1.505(2) . ?
C14_1 C13_1 1.382(2) . ?
C14_1 H14_1 0.9500 . ?
C13_1 C12_1 1.386(2) . ?
C13_1 C18_1 1.504(2) . ?
C12_1 H12_1 0.9500 . ?
C16_1 C1_2 1.534(2) . ?
C16_1 H16A_1 0.9900 . ?
C16_1 H16B_1 0.9900 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C18_1 H18A_1 0.9800 . ?
C18_1 H18B_1 0.9800 . ?
C18_1 H18C_1 0.9800 . ?
C1_2 N5_2 1.4623(18) . ?
C1_2 B1_3 1.569(2) . ?
C1_2 H1_2 1.0000 . ?
C2_2 N5_2 1.454(2) . ?
C2_2 C3_2 1.512(2) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C3_2 N4_2 1.4660(19) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 C9_2 1.391(2) . ?
C4_2 C5_2 1.402(2) . ?
C4_2 N4_2 1.4369(19) . ?
N4_2 B1_3 1.387(2) . ?
C5_2 C6_2 1.388(2) . ?
C5_2 C11_2 1.497(2) . ?
N5_2 C13_2 1.4324(19) . ?
C6_2 C7_2 1.379(3) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.383(3) . ?
C7_2 C12_2 1.506(2) . ?
C8_2 C9_2 1.389(2) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.498(2) . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 C18_2 1.402(2) . ?
C13_2 C14_2 1.403(2) . ?
C14_2 C15_2 1.385(2) . ?
C14_2 C20_2 1.501(2) . ?
C15_2 C16_2 1.379(2) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.388(2) . ?
C16_2 C21_2 1.504(2) . ?
C17_2 C18_2 1.383(2) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.504(2) . ?
C19_2 H19A_2 0.9800 . ?
C19_2 H19B_2 0.9800 . ?
C19_2 H19C_2 0.9800 . ?
C20_2 H20A_2 0.9800 . ?
C20_2 H20B_2 0.9800 . ?
C20_2 H20C_2 0.9800 . ?
C21_2 H21A_2 0.9800 . ?
C21_2 H21B_2 0.9800 . ?
C21_2 H21C_2 0.9800 . ?
B1_3 N1_3 1.506(2) . ?
N1_3 N2_3 1.3867(17) . ?
N1_3 B2_3 1.416(2) . ?
C1_3 C2_3 1.382(2) . ?
C1_3 C6_3 1.390(2) . ?
C1_3 N3_3 1.4148(19) . ?
N2_3 N3_3 1.2548(18) . ?
C2_3 C3_3 1.379(2) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.391(3) . ?
C3_3 H3_3 0.9500 . ?
N4_3 C4_3 1.375(2) . ?
N4_3 C8_3 1.446(3) . ?
N4_3 C7_3 1.450(3) . ?
C5_3 C6_3 1.370(2) . ?
C5_3 C4_3 1.404(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C1_4 C2_4 1.3900 . ?
C1_4 C6_4 1.3900 . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.3900 . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.3900 . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.3900 . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.3900 . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_14 C2_14 1.3900 . ?
C1_14 C6_14 1.3900 . ?
C1_14 H1_14 0.9500 . ?
C2_14 C3_14 1.3900 . ?
C2_14 H2_14 0.9500 . ?
C3_14 C4_14 1.3900 . ?
C3_14 H3_14 0.9500 . ?
C4_14 C5_14 1.3900 . ?
C4_14 H4_14 0.9500 . ?
C5_14 C6_14 1.3900 . ?
C5_14 H5_14 0.9500 . ?
C6_14 H6_14 0.9500 . ?
C1_15 C2_15 1.3900 . ?
C1_15 C6_15 1.3900 . ?
C1_15 H1_15 0.9500 . ?
C2_15 C3_15 1.3900 . ?
C2_15 H2_15 0.9500 . ?
C3_15 C4_15 1.3900 . ?
C3_15 H3_15 0.9500 . ?
C4_15 C5_15 1.3900 . ?
C4_15 H4_15 0.9500 . ?
C5_15 C6_15 1.3900 . ?
C5_15 H5_15 0.9500 . ?
C6_15 H6_15 0.9500 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C2_1 C1_1 C6_1 118.39(15) . . ?
C2_1 C1_1 B2_3 120.59(14) . . ?
C6_1 C1_1 B2_3 121.02(15) . . ?
C3_1 C2_1 C1_1 119.46(16) . . ?
C3_1 C2_1 C8_1 118.92(16) . . ?
C1_1 C2_1 C8_1 121.60(14) . . ?
C4_1 C3_1 C2_1 122.28(18) . . ?
C4_1 C3_1 H3_1 118.9 . . ?
C2_1 C3_1 H3_1 118.9 . . ?
C5_1 C4_1 C3_1 117.91(16) . . ?
C5_1 C4_1 C9_1 121.10(19) . . ?
C3_1 C4_1 C9_1 121.0(2) . . ?
C4_1 C5_1 C6_1 122.08(17) . . ?
C4_1 C5_1 H5_1 119.0 . . ?
C6_1 C5_1 H5_1 119.0 . . ?
C5_1 C6_1 C1_1 119.83(17) . . ?
C5_1 C6_1 C7_1 119.09(16) . . ?
C1_1 C6_1 C7_1 121.05(15) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C2_1 C8_1 H8A_1 109.5 . . ?
C2_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C2_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C4_1 C9_1 H9A_1 109.5 . . ?
C4_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C4_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C12_1 C11_1 C10_1 120.17(14) . . ?
C12_1 C11_1 C16_1 118.38(14) . . ?
C10_1 C11_1 C16_1 121.46(14) . . ?
C15_1 C10_1 C11_1 117.67(14) . . ?
C15_1 C10_1 B2_3 122.60(14) . . ?
C11_1 C10_1 B2_3 119.72(14) . . ?
C14_1 C15_1 C10_1 120.34(15) . . ?
C14_1 C15_1 C17_1 118.03(15) . . ?
C10_1 C15_1 C17_1 121.59(15) . . ?
C13_1 C14_1 C15_1 121.71(16) . . ?
C13_1 C14_1 H14_1 119.1 . . ?
C15_1 C14_1 H14_1 119.1 . . ?
C14_1 C13_1 C12_1 117.96(15) . . ?
C14_1 C13_1 C18_1 121.33(16) . . ?
C12_1 C13_1 C18_1 120.67(16) . . ?
C11_1 C12_1 C13_1 122.03(15) . . ?
C11_1 C12_1 H12_1 119.0 . . ?
C13_1 C12_1 H12_1 119.0 . . ?
C11_1 C16_1 C1_2 113.53(12) . . ?
C11_1 C16_1 H16A_1 108.9 . . ?
C1_2 C16_1 H16A_1 108.9 . . ?
C11_1 C16_1 H16B_1 108.9 . . ?
C1_2 C16_1 H16B_1 108.9 . . ?
H16A_1 C16_1 H16B_1 107.7 . . ?
C15_1 C17_1 H17A_1 109.5 . . ?
C15_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C15_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C13_1 C18_1 H18A_1 109.5 . . ?
C13_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C13_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
N5_2 C1_2 C16_1 112.29(13) . . ?
N5_2 C1_2 B1_3 109.56(11) . . ?
C16_1 C1_2 B1_3 109.62(12) . . ?
N5_2 C1_2 H1_2 108.4 . . ?
C16_1 C1_2 H1_2 108.4 . . ?
B1_3 C1_2 H1_2 108.4 . . ?
N5_2 C2_2 C3_2 110.97(13) . . ?
N5_2 C2_2 H2A_2 109.4 . . ?
C3_2 C2_2 H2A_2 109.4 . . ?
N5_2 C2_2 H2AB_2 109.4 . . ?
C3_2 C2_2 H2AB_2 109.4 . . ?
H2A_2 C2_2 H2AB_2 108.0 . . ?
N4_2 C3_2 C2_2 111.28(12) . . ?
N4_2 C3_2 H3A_2 109.4 . . ?
C2_2 C3_2 H3A_2 109.4 . . ?
N4_2 C3_2 H3AB_2 109.4 . . ?
C2_2 C3_2 H3AB_2 109.4 . . ?
H3A_2 C3_2 H3AB_2 108.0 . . ?
C9_2 C4_2 C5_2 120.37(14) . . ?
C9_2 C4_2 N4_2 120.03(14) . . ?
C5_2 C4_2 N4_2 119.50(14) . . ?
B1_3 N4_2 C4_2 125.49(12) . . ?
B1_3 N4_2 C3_2 120.61(12) . . ?
C4_2 N4_2 C3_2 113.84(11) . . ?
C6_2 C5_2 C4_2 118.56(15) . . ?
C6_2 C5_2 C11_2 119.61(15) . . ?
C4_2 C5_2 C11_2 121.75(14) . . ?
C13_2 N5_2 C2_2 114.59(12) . . ?
C13_2 N5_2 C1_2 120.28(11) . . ?
C2_2 N5_2 C1_2 110.81(12) . . ?
C7_2 C6_2 C5_2 122.17(16) . . ?
C7_2 C6_2 H6_2 118.9 . . ?
C5_2 C6_2 H6_2 118.9 . . ?
C6_2 C7_2 C8_2 117.87(16) . . ?
C6_2 C7_2 C12_2 120.65(17) . . ?
C8_2 C7_2 C12_2 121.48(18) . . ?
C7_2 C8_2 C9_2 122.31(16) . . ?
C7_2 C8_2 H8_2 118.8 . . ?
C9_2 C8_2 H8_2 118.8 . . ?
C8_2 C9_2 C4_2 118.58(16) . . ?
C8_2 C9_2 C10_2 119.20(16) . . ?
C4_2 C9_2 C10_2 122.16(15) . . ?
C9_2 C10_2 H10A_2 109.5 . . ?
C9_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C9_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C5_2 C11_2 H11A_2 109.5 . . ?
C5_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C5_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C7_2 C12_2 H12A_2 109.5 . . ?
C7_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C7_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C18_2 C13_2 C14_2 119.55(14) . . ?
C18_2 C13_2 N5_2 116.09(13) . . ?
C14_2 C13_2 N5_2 124.33(14) . . ?
C15_2 C14_2 C13_2 118.88(15) . . ?
C15_2 C14_2 C20_2 118.01(14) . . ?
C13_2 C14_2 C20_2 123.07(14) . . ?
C16_2 C15_2 C14_2 122.62(15) . . ?
C16_2 C15_2 H15_2 118.7 . . ?
C14_2 C15_2 H15_2 118.7 . . ?
C15_2 C16_2 C17_2 117.54(15) . . ?
C15_2 C16_2 C21_2 120.92(16) . . ?
C17_2 C16_2 C21_2 121.54(16) . . ?
C18_2 C17_2 C16_2 122.25(15) . . ?
C18_2 C17_2 H17_2 118.9 . . ?
C16_2 C17_2 H17_2 118.9 . . ?
C17_2 C18_2 C13_2 119.14(14) . . ?
C17_2 C18_2 C19_2 119.93(14) . . ?
C13_2 C18_2 C19_2 120.91(14) . . ?
C18_2 C19_2 H19A_2 109.5 . . ?
C18_2 C19_2 H19B_2 109.5 . . ?
H19A_2 C19_2 H19B_2 109.5 . . ?
C18_2 C19_2 H19C_2 109.5 . . ?
H19A_2 C19_2 H19C_2 109.5 . . ?
H19B_2 C19_2 H19C_2 109.5 . . ?
C14_2 C20_2 H20A_2 109.5 . . ?
C14_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
C14_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?
C16_2 C21_2 H21A_2 109.5 . . ?
C16_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
C16_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?
N4_2 B1_3 N1_3 121.48(13) . . ?
N4_2 B1_3 C1_2 122.34(13) . . ?
N1_3 B1_3 C1_2 115.93(12) . . ?
N2_3 N1_3 B2_3 118.29(12) . . ?
N2_3 N1_3 B1_3 117.02(11) . . ?
B2_3 N1_3 B1_3 123.76(13) . . ?
C2_3 C1_3 C6_3 118.35(15) . . ?
C2_3 C1_3 N3_3 116.22(13) . . ?
C6_3 C1_3 N3_3 125.42(14) . . ?
N1_3 B2_3 C1_1 120.23(14) . . ?
N1_3 B2_3 C10_1 115.87(13) . . ?
C1_1 B2_3 C10_1 123.87(14) . . ?
N3_3 N2_3 N1_3 110.46(11) . . ?
C3_3 C2_3 C1_3 121.53(16) . . ?
C3_3 C2_3 H2_3 119.2 . . ?
C1_3 C2_3 H2_3 119.2 . . ?
N2_3 N3_3 C1_3 114.60(12) . . ?
C2_3 C3_3 C4_3 120.58(17) . . ?
C2_3 C3_3 H3_3 119.7 . . ?
C4_3 C3_3 H3_3 119.7 . . ?
C4_3 N4_3 C8_3 120.31(17) . . ?
C4_3 N4_3 C7_3 119.16(17) . . ?
C8_3 N4_3 C7_3 119.50(16) . . ?
C6_3 C5_3 C4_3 121.55(16) . . ?
C6_3 C5_3 H5_3 119.2 . . ?
C4_3 C5_3 H5_3 119.2 . . ?
C5_3 C6_3 C1_3 120.47(16) . . ?
C5_3 C6_3 H6_3 119.8 . . ?
C1_3 C6_3 H6_3 119.8 . . ?
N4_3 C7_3 H7A_3 109.5 . . ?
N4_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
N4_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
N4_3 C8_3 H8A_3 109.5 . . ?
N4_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
N4_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
N4_3 C4_3 C3_3 121.57(17) . . ?
N4_3 C4_3 C5_3 120.93(17) . . ?
C3_3 C4_3 C5_3 117.50(16) . . ?
C2_4 C1_4 C6_4 120.0 . . ?
C2_4 C1_4 H1_4 120.0 . . ?
C6_4 C1_4 H1_4 120.0 . . ?
C3_4 C2_4 C1_4 120.0 . . ?
C3_4 C2_4 H2_4 120.0 . . ?
C1_4 C2_4 H2_4 120.0 . . ?
C2_4 C3_4 C4_4 120.0 . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C5_4 C4_4 C3_4 120.0 . . ?
C5_4 C4_4 H4_4 120.0 . . ?
C3_4 C4_4 H4_4 120.0 . . ?
C4_4 C5_4 C6_4 120.0 . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C5_4 C6_4 C1_4 120.0 . . ?
C5_4 C6_4 H6_4 120.0 . . ?
C1_4 C6_4 H6_4 120.0 . . ?
C2_14 C1_14 C6_14 120.0 . . ?
C2_14 C1_14 H1_14 120.0 . . ?
C6_14 C1_14 H1_14 120.0 . . ?
C1_14 C2_14 C3_14 120.0 . . ?
C1_14 C2_14 H2_14 120.0 . . ?
C3_14 C2_14 H2_14 120.0 . . ?
C4_14 C3_14 C2_14 120.0 . . ?
C4_14 C3_14 H3_14 120.0 . . ?
C2_14 C3_14 H3_14 120.0 . . ?
C3_14 C4_14 C5_14 120.0 . . ?
C3_14 C4_14 H4_14 120.0 . . ?
C5_14 C4_14 H4_14 120.0 . . ?
C6_14 C5_14 C4_14 120.0 . . ?
C6_14 C5_14 H5_14 120.0 . . ?
C4_14 C5_14 H5_14 120.0 . . ?
C5_14 C6_14 C1_14 120.0 . . ?
C5_14 C6_14 H6_14 120.0 . . ?
C1_14 C6_14 H6_14 120.0 . . ?
C2_15 C1_15 C6_15 120.0 . . ?
C2_15 C1_15 H1_15 120.0 . . ?
C6_15 C1_15 H1_15 120.0 . . ?
C3_15 C2_15 C1_15 120.0 . . ?
C3_15 C2_15 H2_15 120.0 . . ?
C1_15 C2_15 H2_15 120.0 . . ?
C4_15 C3_15 C2_15 120.0 . . ?
C4_15 C3_15 H3_15 120.0 . . ?
C2_15 C3_15 H3_15 120.0 . . ?
C3_15 C4_15 C5_15 120.0 . . ?
C3_15 C4_15 H4_15 120.0 . . ?
C5_15 C4_15 H4_15 120.0 . . ?
C4_15 C5_15 C6_15 120.0 . . ?
C4_15 C5_15 H5_15 120.0 . . ?
C6_15 C5_15 H5_15 120.0 . . ?
C5_15 C6_15 C1_15 120.0 . . ?
C5_15 C6_15 H6_15 120.0 . . ?
C1_15 C6_15 H6_15 120.0 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C6_1 C1_1 C2_1 C3_1 -2.2(2) . . . . ?
B2_3 C1_1 C2_1 C3_1 177.83(15) . . . . ?
C6_1 C1_1 C2_1 C8_1 176.42(16) . . . . ?
B2_3 C1_1 C2_1 C8_1 -3.5(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.8(3) . . . . ?
C8_1 C2_1 C3_1 C4_1 -177.88(16) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.5(3) . . . . ?
C2_1 C3_1 C4_1 C9_1 -178.41(17) . . . . ?
C3_1 C4_1 C5_1 C6_1 -2.4(3) . . . . ?
C9_1 C4_1 C5_1 C6_1 177.52(18) . . . . ?
C4_1 C5_1 C6_1 C1_1 1.0(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 -177.10(19) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.4(2) . . . . ?
B2_3 C1_1 C6_1 C5_1 -178.67(16) . . . . ?
C2_1 C1_1 C6_1 C7_1 179.41(17) . . . . ?
B2_3 C1_1 C6_1 C7_1 -0.6(3) . . . . ?
C12_1 C11_1 C10_1 C15_1 -1.6(2) . . . . ?
C16_1 C11_1 C10_1 C15_1 178.62(13) . . . . ?
C12_1 C11_1 C10_1 B2_3 179.35(13) . . . . ?
C16_1 C11_1 C10_1 B2_3 -0.4(2) . . . . ?
C11_1 C10_1 C15_1 C14_1 3.3(2) . . . . ?
B2_3 C10_1 C15_1 C14_1 -177.70(14) . . . . ?
C11_1 C10_1 C15_1 C17_1 -179.23(14) . . . . ?
B2_3 C10_1 C15_1 C17_1 -0.2(2) . . . . ?
C10_1 C15_1 C14_1 C13_1 -1.8(2) . . . . ?
C17_1 C15_1 C14_1 C13_1 -179.39(15) . . . . ?
C15_1 C14_1 C13_1 C12_1 -1.4(2) . . . . ?
C15_1 C14_1 C13_1 C18_1 176.47(16) . . . . ?
C10_1 C11_1 C12_1 C13_1 -1.6(2) . . . . ?
C16_1 C11_1 C12_1 C13_1 178.15(14) . . . . ?
C14_1 C13_1 C12_1 C11_1 3.1(2) . . . . ?
C18_1 C13_1 C12_1 C11_1 -174.74(15) . . . . ?
C12_1 C11_1 C16_1 C1_2 -103.88(16) . . . . ?
C10_1 C11_1 C16_1 C1_2 75.89(17) . . . . ?
C11_1 C16_1 C1_2 N5_2 73.43(16) . . . . ?
C11_1 C16_1 C1_2 B1_3 -48.59(16) . . . . ?
N5_2 C2_2 C3_2 N4_2 -51.46(18) . . . . ?
C9_2 C4_2 N4_2 B1_3 -95.24(18) . . . . ?
C5_2 C4_2 N4_2 B1_3 88.50(18) . . . . ?
C9_2 C4_2 N4_2 C3_2 87.74(17) . . . . ?
C5_2 C4_2 N4_2 C3_2 -88.52(16) . . . . ?
C2_2 C3_2 N4_2 B1_3 16.7(2) . . . . ?
C2_2 C3_2 N4_2 C4_2 -166.13(13) . . . . ?
C9_2 C4_2 C5_2 C6_2 4.3(2) . . . . ?
N4_2 C4_2 C5_2 C6_2 -179.43(12) . . . . ?
C9_2 C4_2 C5_2 C11_2 -172.55(14) . . . . ?
N4_2 C4_2 C5_2 C11_2 3.7(2) . . . . ?
C3_2 C2_2 N5_2 C13_2 -150.27(13) . . . . ?
C3_2 C2_2 N5_2 C1_2 69.63(16) . . . . ?
C16_1 C1_2 N5_2 C13_2 52.88(17) . . . . ?
B1_3 C1_2 N5_2 C13_2 174.93(12) . . . . ?
C16_1 C1_2 N5_2 C2_2 -169.61(11) . . . . ?
B1_3 C1_2 N5_2 C2_2 -47.55(16) . . . . ?
C4_2 C5_2 C6_2 C7_2 -2.1(2) . . . . ?
C11_2 C5_2 C6_2 C7_2 174.89(15) . . . . ?
C5_2 C6_2 C7_2 C8_2 -0.7(2) . . . . ?
C5_2 C6_2 C7_2 C12_2 -179.87(15) . . . . ?
C6_2 C7_2 C8_2 C9_2 1.3(2) . . . . ?
C12_2 C7_2 C8_2 C9_2 -179.54(15) . . . . ?
C7_2 C8_2 C9_2 C4_2 0.9(2) . . . . ?
C7_2 C8_2 C9_2 C10_2 -176.38(15) . . . . ?
C5_2 C4_2 C9_2 C8_2 -3.8(2) . . . . ?
N4_2 C4_2 C9_2 C8_2 -179.99(13) . . . . ?
C5_2 C4_2 C9_2 C10_2 173.44(14) . . . . ?
N4_2 C4_2 C9_2 C10_2 -2.8(2) . . . . ?
C2_2 N5_2 C13_2 C18_2 90.56(16) . . . . ?
C1_2 N5_2 C13_2 C18_2 -133.41(14) . . . . ?
C2_2 N5_2 C13_2 C14_2 -87.40(17) . . . . ?
C1_2 N5_2 C13_2 C14_2 48.6(2) . . . . ?
C18_2 C13_2 C14_2 C15_2 2.0(2) . . . . ?
N5_2 C13_2 C14_2 C15_2 179.86(14) . . . . ?
C18_2 C13_2 C14_2 C20_2 -175.71(15) . . . . ?
N5_2 C13_2 C14_2 C20_2 2.2(2) . . . . ?
C13_2 C14_2 C15_2 C16_2 -1.4(2) . . . . ?
C20_2 C14_2 C15_2 C16_2 176.36(16) . . . . ?
C14_2 C15_2 C16_2 C17_2 0.1(3) . . . . ?
C14_2 C15_2 C16_2 C21_2 -178.77(17) . . . . ?
C15_2 C16_2 C17_2 C18_2 0.6(2) . . . . ?
C21_2 C16_2 C17_2 C18_2 179.55(16) . . . . ?
C16_2 C17_2 C18_2 C13_2 -0.1(2) . . . . ?
C16_2 C17_2 C18_2 C19_2 -178.45(15) . . . . ?
C14_2 C13_2 C18_2 C17_2 -1.2(2) . . . . ?
N5_2 C13_2 C18_2 C17_2 -179.30(13) . . . . ?
C14_2 C13_2 C18_2 C19_2 177.12(14) . . . . ?
N5_2 C13_2 C18_2 C19_2 -0.9(2) . . . . ?
C4_2 N4_2 B1_3 N1_3 -1.3(2) . . . . ?
C3_2 N4_2 B1_3 N1_3 175.51(13) . . . . ?
C4_2 N4_2 B1_3 C1_2 -175.37(13) . . . . ?
C3_2 N4_2 B1_3 C1_2 1.5(2) . . . . ?
N5_2 C1_2 B1_3 N4_2 13.6(2) . . . . ?
C16_1 C1_2 B1_3 N4_2 137.19(14) . . . . ?
N5_2 C1_2 B1_3 N1_3 -160.80(12) . . . . ?
C16_1 C1_2 B1_3 N1_3 -37.16(17) . . . . ?
N4_2 B1_3 N1_3 N2_3 89.81(17) . . . . ?
C1_2 B1_3 N1_3 N2_3 -95.78(15) . . . . ?
N4_2 B1_3 N1_3 B2_3 -101.48(18) . . . . ?
C1_2 B1_3 N1_3 B2_3 72.93(18) . . . . ?
N2_3 N1_3 B2_3 C1_1 -14.4(2) . . . . ?
B1_3 N1_3 B2_3 C1_1 177.06(13) . . . . ?
N2_3 N1_3 B2_3 C10_1 163.87(12) . . . . ?
B1_3 N1_3 B2_3 C10_1 -4.7(2) . . . . ?
C2_1 C1_1 B2_3 N1_3 -56.1(2) . . . . ?
C6_1 C1_1 B2_3 N1_3 123.97(17) . . . . ?
C2_1 C1_1 B2_3 C10_1 125.84(17) . . . . ?
C6_1 C1_1 B2_3 C10_1 -54.1(2) . . . . ?
C15_1 C10_1 B2_3 N1_3 134.86(15) . . . . ?
C11_1 C10_1 B2_3 N1_3 -46.16(19) . . . . ?
C15_1 C10_1 B2_3 C1_1 -47.0(2) . . . . ?
C11_1 C10_1 B2_3 C1_1 132.01(16) . . . . ?
B2_3 N1_3 N2_3 N3_3 -165.65(12) . . . . ?
B1_3 N1_3 N2_3 N3_3 3.70(16) . . . . ?
C6_3 C1_3 C2_3 C3_3 -1.1(2) . . . . ?
N3_3 C1_3 C2_3 C3_3 177.51(13) . . . . ?
N1_3 N2_3 N3_3 C1_3 177.79(10) . . . . ?
C2_3 C1_3 N3_3 N2_3 -174.49(12) . . . . ?
C6_3 C1_3 N3_3 N2_3 4.03(19) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.1(2) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.8(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 1.5(2) . . . . ?
N3_3 C1_3 C6_3 C5_3 -176.94(13) . . . . ?
C8_3 N4_3 C4_3 C3_3 168.99(16) . . . . ?
C7_3 N4_3 C4_3 C3_3 0.6(3) . . . . ?
C8_3 N4_3 C4_3 C5_3 -11.4(2) . . . . ?
C7_3 N4_3 C4_3 C5_3 -179.71(18) . . . . ?
C2_3 C3_3 C4_3 N4_3 -179.50(15) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.8(2) . . . . ?
C6_3 C5_3 C4_3 N4_3 179.93(14) . . . . ?
C6_3 C5_3 C4_3 C3_3 -0.4(2) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.0 . . . . ?
C1_4 C2_4 C3_4 C4_4 0.0 . . . . ?
C2_4 C3_4 C4_4 C5_4 0.0 . . . . ?
C3_4 C4_4 C5_4 C6_4 0.0 . . . . ?
C4_4 C5_4 C6_4 C1_4 0.0 . . . . ?
C2_4 C1_4 C6_4 C5_4 0.0 . . . . ?
C6_14 C1_14 C2_14 C3_14 0.0 . . . . ?
C1_14 C2_14 C3_14 C4_14 0.0 . . . . ?
C2_14 C3_14 C4_14 C5_14 0.0 . . . . ?
C3_14 C4_14 C5_14 C6_14 0.0 . . . . ?
C4_14 C5_14 C6_14 C1_14 0.0 . . . . ?
C2_14 C1_14 C6_14 C5_14 0.0 . . . . ?
C6_15 C1_15 C2_15 C3_15 0.0 . . . . ?
C1_15 C2_15 C3_15 C4_15 0.0 . . . . ?
C2_15 C3_15 C4_15 C5_15 0.0 . . . . ?
C3_15 C4_15 C5_15 C6_15 0.0 . . . . ?
C4_15 C5_15 C6_15 C1_15 0.0 . . . . ?
C2_15 C1_15 C6_15 C5_15 0.0 . . . . ?
 
_refine_diff_density_max    0.284
_refine_diff_density_min   -0.294
_refine_diff_density_rms    0.038



