# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

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

data_MD57
_database_code_depnum_ccdc_archive 'CCDC 2121188'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL' 'CDIFX ISCR CNRS Univ Rennes, France'
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C26 H32 B N2), 3(C H2 Cl2), 2(Br)'
_chemical_formula_sum            'C55 H70 B2 Br2 Cl6 N4'
_chemical_formula_weight         1181.29
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.7324(16)
_cell_length_b                   13.6027(16)
_cell_length_c                   46.542(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.679(3)
_cell_angle_gamma                90
_cell_volume                     11779(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.3503
_cell_measurement_theta_max      27.3780
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4880
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_T_max  0.573

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0598
_diffrn_reflns_av_uneti/neti     0.0811
_diffrn_reflns_number            91544
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.107
_diffrn_reflns_theta_max         27.594
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_reflns_number_total             26999
_reflns_number_gt                16616
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+57.7240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26999
_refine_ls_number_parameters     1263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1497
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.108
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.099

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

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 0.7389(2) 0.5562(4) 0.53082(11) 0.0204(11) Uani 1 1 d . . . . .
N1 N 0.78392(18) 0.6498(3) 0.54396(8) 0.0202(8) Uani 1 1 d . . . . .
C2 C 0.7582(2) 0.7381(4) 0.55060(10) 0.0236(10) Uani 1 1 d . . . . .
H2 H 0.707708 0.748926 0.548406 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8038(2) 0.8132(3) 0.56054(10) 0.0245(10) Uani 1 1 d . . . . .
H3 H 0.784697 0.875495 0.564825 0.029 Uiso 1 1 calc R U . . .
C4 C 0.8785(2) 0.7982(3) 0.56437(10) 0.0249(10) Uani 1 1 d . . . . .
C5 C 0.9290(3) 0.8809(4) 0.57439(12) 0.0373(13) Uani 1 1 d . . . . .
H5A H 0.918774 0.903568 0.593482 0.056 Uiso 1 1 calc R U . . .
H5B H 0.922210 0.935462 0.560574 0.056 Uiso 1 1 calc R U . . .
H5C H 0.978727 0.857578 0.575619 0.056 Uiso 1 1 calc R U . . .
C6 C 0.9042(2) 0.7053(3) 0.55815(10) 0.0233(10) Uani 1 1 d . . . . .
H6 H 0.954235 0.691528 0.561031 0.028 Uiso 1 1 calc R U . . .
C7 C 0.8557(2) 0.6337(3) 0.54771(9) 0.0197(9) Uani 1 1 d . . . . .
C8 C 0.8707(2) 0.5352(3) 0.53711(9) 0.0204(10) Uani 1 1 d . . . . .
C9 C 0.9359(2) 0.4898(3) 0.53699(10) 0.0236(10) Uani 1 1 d . . . . .
H9 H 0.978625 0.520521 0.545668 0.028 Uiso 1 1 calc R U . . .
C10 C 0.9388(2) 0.3977(3) 0.52392(10) 0.0229(10) Uani 1 1 d . . . . .
C11 C 1.0096(2) 0.3474(4) 0.52253(13) 0.0380(13) Uani 1 1 d . . . . .
H11A H 1.048130 0.396495 0.523930 0.057 Uiso 1 1 calc R U . . .
H11B H 1.008550 0.311958 0.504146 0.057 Uiso 1 1 calc R U . . .
H11C H 1.018430 0.300745 0.538608 0.057 Uiso 1 1 calc R U . . .
C12 C 0.8741(2) 0.3563(3) 0.51161(10) 0.0240(10) Uani 1 1 d . . . . .
H12 H 0.874110 0.293606 0.502645 0.029 Uiso 1 1 calc R U . . .
C13 C 0.8104(2) 0.4058(3) 0.51237(10) 0.0223(10) Uani 1 1 d . . . . .
H13 H 0.766895 0.376866 0.503773 0.027 Uiso 1 1 calc R U . . .
N14 N 0.80845(17) 0.4942(3) 0.52505(8) 0.0174(8) Uani 1 1 d . . . . .
C21 C 0.6891(2) 0.5857(3) 0.50096(10) 0.0191(9) Uani 1 1 d . . . . .
C22 C 0.7213(2) 0.6089(3) 0.47553(10) 0.0230(10) Uani 1 1 d . . . . .
C23 C 0.6793(3) 0.6277(4) 0.44938(11) 0.0306(11) Uani 1 1 d . . . . .
H23 H 0.702481 0.641832 0.432771 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6049(3) 0.6264(4) 0.44677(11) 0.0312(12) Uani 1 1 d . . . . .
C25 C 0.5734(2) 0.6094(4) 0.47154(12) 0.0307(12) Uani 1 1 d . . . . .
H25 H 0.522372 0.609319 0.470261 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6126(2) 0.5921(3) 0.49859(10) 0.0225(10) Uani 1 1 d . . . . .
C27 C 0.8015(2) 0.6181(4) 0.47432(10) 0.0274(11) Uani 1 1 d . . . . .
H27A H 0.822650 0.552394 0.473474 0.041 Uiso 1 1 calc R U . . .
H27B H 0.823539 0.652373 0.491636 0.041 Uiso 1 1 calc R U . . .
H27C H 0.810191 0.655423 0.457055 0.041 Uiso 1 1 calc R U . . .
C28 C 0.5617(3) 0.6464(5) 0.41792(12) 0.0505(16) Uani 1 1 d . . . . .
H28A H 0.514052 0.616352 0.417536 0.076 Uiso 1 1 calc R U . . .
H28B H 0.586533 0.618390 0.402424 0.076 Uiso 1 1 calc R U . . .
H28C H 0.556461 0.717568 0.415072 0.076 Uiso 1 1 calc R U . . .
C29 C 0.5685(2) 0.5919(4) 0.52401(12) 0.0337(12) Uani 1 1 d . . . . .
H29A H 0.517880 0.604360 0.517016 0.051 Uiso 1 1 calc R U . . .
H29B H 0.586120 0.643463 0.537748 0.051 Uiso 1 1 calc R U . . .
H29C H 0.572905 0.527818 0.533664 0.051 Uiso 1 1 calc R U . . .
C31 C 0.7056(2) 0.4984(4) 0.55690(10) 0.0266(10) Uani 1 1 d . . . . .
H31 H 0.667709 0.541811 0.563570 0.032 Uiso 1 1 calc R U . . .
C32 C 0.6704(3) 0.3973(4) 0.54978(11) 0.0327(12) Uani 1 1 d . . . . .
H32A H 0.625860 0.404287 0.536265 0.039 Uiso 1 1 calc R U . . .
H32B H 0.703841 0.352803 0.541112 0.039 Uiso 1 1 calc R U . . .
C33 C 0.6540(3) 0.3590(5) 0.57921(13) 0.0499(16) Uani 1 1 d . . . . .
H33A H 0.649004 0.286502 0.579031 0.060 Uiso 1 1 calc R U . . .
H33B H 0.609417 0.388686 0.584827 0.060 Uiso 1 1 calc R U . . .
C34 C 0.7198(3) 0.3914(5) 0.59965(12) 0.0493(16) Uani 1 1 d . . . . .
H34A H 0.752532 0.335103 0.604375 0.059 Uiso 1 1 calc R U . . .
H34B H 0.704787 0.417614 0.617871 0.059 Uiso 1 1 calc R U . . .
C35 C 0.7579(3) 0.4722(4) 0.58372(11) 0.0363(13) Uani 1 1 d . . . . .
H35A H 0.767850 0.530572 0.596264 0.044 Uiso 1 1 calc R U . . .
H35B H 0.803886 0.447498 0.577977 0.044 Uiso 1 1 calc R U . . .
B51 B 0.7658(2) 0.0533(4) 0.47231(11) 0.0182(10) Uani 1 1 d . . . . .
N51 N 0.72154(18) 0.1466(3) 0.45849(8) 0.0189(8) Uani 1 1 d . . . . .
C52 C 0.7482(2) 0.2335(3) 0.45121(10) 0.0238(10) Uani 1 1 d . . . . .
H52 H 0.798654 0.244015 0.453598 0.029 Uiso 1 1 calc R U . . .
C53 C 0.7025(2) 0.3079(4) 0.44023(10) 0.0269(11) Uani 1 1 d . . . . .
H53 H 0.722012 0.369195 0.435256 0.032 Uiso 1 1 calc R U . . .
C54 C 0.6283(2) 0.2939(4) 0.43637(11) 0.0277(11) Uani 1 1 d . . . . .
C55 C 0.5778(3) 0.3740(4) 0.42487(13) 0.0413(14) Uani 1 1 d . . . . .
H55A H 0.589162 0.434559 0.435887 0.062 Uiso 1 1 calc R U . . .
H55B H 0.528233 0.354309 0.426792 0.062 Uiso 1 1 calc R U . . .
H55C H 0.582905 0.385587 0.404430 0.062 Uiso 1 1 calc R U . . .
C56 C 0.6016(2) 0.2028(3) 0.44379(10) 0.0231(10) Uani 1 1 d . . . . .
H56 H 0.551361 0.190279 0.441378 0.028 Uiso 1 1 calc R U . . .
C57 C 0.6497(2) 0.1309(3) 0.45473(9) 0.0186(9) Uani 1 1 d . . . . .
C58 C 0.6340(2) 0.0330(3) 0.46477(9) 0.0181(9) Uani 1 1 d . . . . .
C59 C 0.5682(2) -0.0129(3) 0.46445(9) 0.0194(9) Uani 1 1 d . . . . .
H59 H 0.525572 0.018753 0.456012 0.023 Uiso 1 1 calc R U . . .
C60 C 0.5649(2) -0.1057(3) 0.47660(10) 0.0223(10) Uani 1 1 d . . . . .
C61 C 0.4938(2) -0.1561(4) 0.47767(13) 0.0340(12) Uani 1 1 d . . . . .
H61A H 0.455179 -0.107178 0.475596 0.051 Uiso 1 1 calc R U . . .
H61B H 0.493924 -0.190127 0.496243 0.051 Uiso 1 1 calc R U . . .
H61C H 0.486003 -0.203983 0.461874 0.051 Uiso 1 1 calc R U . . .
C62 C 0.6290(2) -0.1493(3) 0.48866(10) 0.0219(10) Uani 1 1 d . . . . .
H62 H 0.628291 -0.213074 0.496975 0.026 Uiso 1 1 calc R U . . .
C63 C 0.6931(2) -0.0999(3) 0.48849(9) 0.0188(9) Uani 1 1 d . . . . .
H63 H 0.736328 -0.129940 0.496910 0.023 Uiso 1 1 calc R U . . .
N64 N 0.69570(17) -0.0104(3) 0.47669(7) 0.0161(7) Uani 1 1 d . . . . .
C71 C 0.8120(2) 0.0848(3) 0.50281(9) 0.0178(9) Uani 1 1 d . . . . .
C72 C 0.7766(2) 0.1071(3) 0.52761(9) 0.0208(10) Uani 1 1 d . . . . .
C73 C 0.8153(2) 0.1326(4) 0.55393(10) 0.0271(11) Uani 1 1 d . . . . .
H73 H 0.789890 0.146934 0.569948 0.033 Uiso 1 1 calc R U . . .
C74 C 0.8896(2) 0.1378(4) 0.55744(10) 0.0266(11) Uani 1 1 d . . . . .
C75 C 0.9244(2) 0.1195(3) 0.53335(10) 0.0235(10) Uani 1 1 d . . . . .
H75 H 0.975400 0.122956 0.535337 0.028 Uiso 1 1 calc R U . . .
C76 C 0.8884(2) 0.0961(3) 0.50639(10) 0.0188(9) Uani 1 1 d . . . . .
C77 C 0.6954(2) 0.1100(4) 0.52781(10) 0.0263(11) Uani 1 1 d . . . . .
H77A H 0.676588 0.042763 0.527490 0.039 Uiso 1 1 calc R U . . .
H77B H 0.673441 0.145672 0.510726 0.039 Uiso 1 1 calc R U . . .
H77C H 0.683923 0.143523 0.545340 0.039 Uiso 1 1 calc R U . . .
C78 C 0.9297(3) 0.1664(5) 0.58620(12) 0.0473(16) Uani 1 1 d . . . . .
H78A H 0.902878 0.143927 0.601843 0.071 Uiso 1 1 calc R U . . .
H78B H 0.934899 0.238040 0.587159 0.071 Uiso 1 1 calc R U . . .
H78C H 0.977367 0.135772 0.588302 0.071 Uiso 1 1 calc R U . . .
C79 C 0.9350(2) 0.0939(4) 0.48182(10) 0.0269(11) Uani 1 1 d . . . . .
H79A H 0.985164 0.106519 0.489489 0.040 Uiso 1 1 calc R U . . .
H79B H 0.918716 0.144534 0.467582 0.040 Uiso 1 1 calc R U . . .
H79C H 0.931373 0.029128 0.472538 0.040 Uiso 1 1 calc R U . . .
C81 C 0.8026(2) -0.0015(4) 0.44659(9) 0.0223(10) Uani 1 1 d . . . . .
H81 H 0.841280 0.042930 0.441050 0.027 Uiso 1 1 calc R U . . .
C82 C 0.7529(3) -0.0255(4) 0.41862(10) 0.0342(12) Uani 1 1 d . . . . .
H82A H 0.706853 -0.053772 0.423227 0.041 Uiso 1 1 calc R U . . .
H82B H 0.742597 0.034447 0.406784 0.041 Uiso 1 1 calc R U . . .
C83 C 0.7951(3) -0.1011(4) 0.40245(11) 0.0413(14) Uani 1 1 d . . . . .
H83A H 0.763404 -0.156200 0.395262 0.050 Uiso 1 1 calc R U . . .
H83B H 0.814248 -0.069704 0.385755 0.050 Uiso 1 1 calc R U . . .
C84 C 0.8571(3) -0.1387(5) 0.42436(12) 0.0444(14) Uani 1 1 d . . . . .
H84A H 0.860131 -0.211346 0.423894 0.053 Uiso 1 1 calc R U . . .
H84B H 0.903642 -0.110749 0.420255 0.053 Uiso 1 1 calc R U . . .
C85 C 0.8374(3) -0.1029(4) 0.45353(10) 0.0285(11) Uani 1 1 d . . . . .
H85A H 0.880745 -0.096808 0.467772 0.034 Uiso 1 1 calc R U . . .
H85B H 0.803087 -0.148409 0.461264 0.034 Uiso 1 1 calc R U . . .
B101 B 0.9892(2) 0.1058(4) 0.27947(11) 0.0160(10) Uani 1 1 d . . . . .
N101 N 1.05911(17) 0.0433(3) 0.27471(7) 0.0161(7) Uani 1 1 d . . . . .
C102 C 1.0617(2) -0.0455(3) 0.26236(9) 0.0195(9) Uani 1 1 d . . . . .
H102 H 1.018540 -0.074698 0.253510 0.023 Uiso 1 1 calc R U . . .
C103 C 1.1257(2) -0.0952(3) 0.26226(9) 0.0220(10) Uani 1 1 d . . . . .
H103 H 1.126308 -0.158154 0.253442 0.026 Uiso 1 1 calc R U . . .
C104 C 1.1896(2) -0.0535(3) 0.27503(10) 0.0223(10) Uani 1 1 d . . . . .
C105 C 1.2605(2) -0.1048(4) 0.27451(12) 0.0329(12) Uani 1 1 d . . . . .
H10A H 1.265885 -0.155506 0.289564 0.049 Uiso 1 1 calc R U . . .
H10B H 1.299560 -0.056908 0.278076 0.049 Uiso 1 1 calc R U . . .
H10C H 1.262159 -0.135439 0.255541 0.049 Uiso 1 1 calc R U . . .
C106 C 1.1866(2) 0.0385(3) 0.28780(10) 0.0204(9) Uani 1 1 d . . . . .
H106 H 1.229090 0.069135 0.296710 0.024 Uiso 1 1 calc R U . . .
C107 C 1.1211(2) 0.0845(3) 0.28732(9) 0.0178(9) Uani 1 1 d . . . . .
C108 C 1.1053(2) 0.1831(3) 0.29761(9) 0.0184(9) Uani 1 1 d . . . . .
C109 C 1.1532(2) 0.2546(3) 0.30872(10) 0.0222(10) Uani 1 1 d . . . . .
H109 H 1.203105 0.240588 0.312440 0.027 Uiso 1 1 calc R U . . .
C110 C 1.1269(2) 0.3477(3) 0.31436(10) 0.0233(10) Uani 1 1 d . . . . .
C111 C 1.1762(3) 0.4299(4) 0.32504(12) 0.0359(12) Uani 1 1 d . . . . .
H11D H 1.225931 0.406111 0.327462 0.054 Uiso 1 1 calc R U . . .
H11E H 1.163424 0.453484 0.343674 0.054 Uiso 1 1 calc R U . . .
H11F H 1.171549 0.483818 0.310991 0.054 Uiso 1 1 calc R U . . .
C112 C 1.0522(2) 0.3622(3) 0.30984(10) 0.0250(10) Uani 1 1 d . . . . .
H112 H 1.032686 0.424217 0.314123 0.030 Uiso 1 1 calc R U . . .
C113 C 1.0070(2) 0.2874(3) 0.29926(9) 0.0218(10) Uani 1 1 d . . . . .
H113 H 0.956628 0.298404 0.296357 0.026 Uiso 1 1 calc R U . . .
N114 N 1.03343(18) 0.1993(3) 0.29301(8) 0.0179(8) Uani 1 1 d . . . . .
C121 C 0.9422(2) 0.1361(3) 0.24903(9) 0.0177(9) Uani 1 1 d . . . . .
C122 C 0.8660(2) 0.1448(3) 0.24555(10) 0.0223(10) Uani 1 1 d . . . . .
C123 C 0.8289(2) 0.1670(3) 0.21836(10) 0.0250(10) Uani 1 1 d . . . . .
H123 H 0.777913 0.169030 0.216448 0.030 Uiso 1 1 calc R U . . .
C124 C 0.8632(3) 0.1860(4) 0.19431(10) 0.0280(11) Uani 1 1 d . . . . .
C125 C 0.9376(2) 0.1829(4) 0.19774(10) 0.0264(10) Uani 1 1 d . . . . .
H125 H 0.962601 0.197765 0.181658 0.032 Uiso 1 1 calc R U . . .
C126 C 0.9770(2) 0.1585(3) 0.22418(10) 0.0212(10) Uani 1 1 d . . . . .
C127 C 0.8193(2) 0.1428(4) 0.27011(11) 0.0281(11) Uani 1 1 d . . . . .
H12A H 0.768907 0.152992 0.262325 0.042 Uiso 1 1 calc R U . . .
H12B H 0.834421 0.195161 0.283954 0.042 Uiso 1 1 calc R U . . .
H12C H 0.824281 0.078978 0.279896 0.042 Uiso 1 1 calc R U . . .
C128 C 0.8226(3) 0.2132(5) 0.16543(12) 0.0488(16) Uani 1 1 d . . . . .
H12D H 0.774956 0.182497 0.163572 0.073 Uiso 1 1 calc R U . . .
H12E H 0.849186 0.190044 0.149816 0.073 Uiso 1 1 calc R U . . .
H12F H 0.817259 0.284828 0.164196 0.073 Uiso 1 1 calc R U . . .
C129 C 1.0580(2) 0.1641(4) 0.22392(10) 0.0277(11) Uani 1 1 d . . . . .
H12G H 1.078022 0.097445 0.224233 0.041 Uiso 1 1 calc R U . . .
H12H H 1.079451 0.200278 0.240994 0.041 Uiso 1 1 calc R U . . .
H12I H 1.068871 0.198094 0.206381 0.041 Uiso 1 1 calc R U . . .
C131 C 0.9533(2) 0.0492(4) 0.30507(10) 0.0249(10) Uani 1 1 d . . . . .
H131 H 0.914885 0.093115 0.311050 0.030 Uiso 1 1 calc R U . . .
C132 C 1.0038(3) 0.0235(4) 0.33277(11) 0.0354(12) Uani 1 1 d . . . . .
H13A H 1.050830 -0.000060 0.327804 0.043 Uiso 1 1 calc R U . . .
H13B H 1.011761 0.081717 0.345489 0.043 Uiso 1 1 calc R U . . .
C133 C 0.9650(3) -0.0584(5) 0.34785(12) 0.0474(15) Uani 1 1 d . . . . .
H13C H 0.997566 -0.115040 0.352368 0.057 Uiso 1 1 calc R U . . .
H13D H 0.949420 -0.033656 0.366135 0.057 Uiso 1 1 calc R U . . .
C134 C 0.9001(3) -0.0893(5) 0.32707(13) 0.0462(15) Uani 1 1 d . . . . .
H13E H 0.855554 -0.058367 0.332286 0.055 Uiso 1 1 calc R U . . .
H13F H 0.894162 -0.161617 0.326892 0.055 Uiso 1 1 calc R U . . .
C135 C 0.9184(3) -0.0520(4) 0.29792(11) 0.0312(11) Uani 1 1 d . . . . .
H13G H 0.874584 -0.045356 0.283979 0.037 Uiso 1 1 calc R U . . .
H13H H 0.952408 -0.096916 0.289738 0.037 Uiso 1 1 calc R U . . .
B151 B 0.4836(2) 0.4962(4) 0.27885(11) 0.0183(10) Uani 1 1 d . . . . .
N151 N 0.55316(17) 0.5588(3) 0.27349(7) 0.0160(7) Uani 1 1 d . . . . .
C152 C 0.5553(2) 0.6479(3) 0.26154(9) 0.0197(9) Uani 1 1 d . . . . .
H152 H 0.511782 0.677880 0.253401 0.024 Uiso 1 1 calc R U . . .
C153 C 0.6192(2) 0.6971(3) 0.26077(10) 0.0229(10) Uani 1 1 d . . . . .
H153 H 0.619476 0.760981 0.252513 0.028 Uiso 1 1 calc R U . . .
C154 C 0.6835(2) 0.6532(3) 0.27212(10) 0.0218(10) Uani 1 1 d . . . . .
C155 C 0.7546(2) 0.7038(4) 0.27068(13) 0.0372(13) Uani 1 1 d . . . . .
H15A H 0.763232 0.750891 0.286640 0.056 Uiso 1 1 calc R U . . .
H15B H 0.753635 0.738615 0.252209 0.056 Uiso 1 1 calc R U . . .
H15C H 0.793180 0.654725 0.272261 0.056 Uiso 1 1 calc R U . . .
C156 C 0.6810(2) 0.5609(3) 0.28468(10) 0.0209(10) Uani 1 1 d . . . . .
H156 H 0.723750 0.529416 0.292995 0.025 Uiso 1 1 calc R U . . .
C157 C 0.6152(2) 0.5157(3) 0.28484(9) 0.0183(9) Uani 1 1 d . . . . .
C158 C 0.6000(2) 0.4179(3) 0.29548(9) 0.0192(9) Uani 1 1 d . . . . .
C159 C 0.6481(2) 0.3456(3) 0.30547(10) 0.0244(10) Uani 1 1 d . . . . .
H159 H 0.698338 0.357510 0.307092 0.029 Uiso 1 1 calc R U . . .
C160 C 0.6218(2) 0.2551(3) 0.31312(11) 0.0263(11) Uani 1 1 d . . . . .
C161 C 0.6734(3) 0.1742(4) 0.32421(14) 0.0456(15) Uani 1 1 d . . . . .
H16A H 0.722784 0.198885 0.325656 0.068 Uiso 1 1 calc R U . . .
H16B H 0.668118 0.118361 0.310813 0.068 Uiso 1 1 calc R U . . .
H16C H 0.662506 0.152864 0.343347 0.068 Uiso 1 1 calc R U . . .
C162 C 0.5474(2) 0.2415(4) 0.31028(11) 0.0285(11) Uani 1 1 d . . . . .
H162 H 0.528145 0.180196 0.315427 0.034 Uiso 1 1 calc R U . . .
C163 C 0.5019(2) 0.3164(3) 0.30006(10) 0.0233(10) Uani 1 1 d . . . . .
H163 H 0.451395 0.306594 0.298441 0.028 Uiso 1 1 calc R U . . .
N164 N 0.52804(18) 0.4028(3) 0.29239(8) 0.0191(8) Uani 1 1 d . . . . .
C171 C 0.4349(2) 0.4652(3) 0.24878(9) 0.0170(9) Uani 1 1 d . . . . .
C172 C 0.3585(2) 0.4568(3) 0.24588(10) 0.0205(9) Uani 1 1 d . . . . .
C173 C 0.3201(2) 0.4370(3) 0.21902(10) 0.0252(10) Uani 1 1 d . . . . .
H173 H 0.269131 0.435227 0.217593 0.030 Uiso 1 1 calc R U . . .
C174 C 0.3529(3) 0.4198(4) 0.19438(11) 0.0281(11) Uani 1 1 d . . . . .
C175 C 0.4272(3) 0.4203(4) 0.19751(10) 0.0279(11) Uani 1 1 d . . . . .
H175 H 0.451172 0.405352 0.181146 0.033 Uiso 1 1 calc R U . . .
C176 C 0.4684(2) 0.4418(3) 0.22361(9) 0.0210(9) Uani 1 1 d . . . . .
C177 C 0.3132(2) 0.4588(4) 0.27099(11) 0.0281(11) Uani 1 1 d . . . . .
H17A H 0.263170 0.443625 0.263862 0.042 Uiso 1 1 calc R U . . .
H17B H 0.315876 0.524330 0.279822 0.042 Uiso 1 1 calc R U . . .
H17C H 0.331528 0.409867 0.285453 0.042 Uiso 1 1 calc R U . . .
C178 C 0.3109(3) 0.3983(5) 0.16548(12) 0.0479(15) Uani 1 1 d . . . . .
H17D H 0.290780 0.459582 0.156933 0.072 Uiso 1 1 calc R U . . .
H17E H 0.271724 0.352538 0.168104 0.072 Uiso 1 1 calc R U . . .
H17F H 0.342739 0.368716 0.152611 0.072 Uiso 1 1 calc R U . . .
C179 C 0.5489(2) 0.4346(4) 0.22288(10) 0.0277(11) Uani 1 1 d . . . . .
H17G H 0.558717 0.400313 0.205248 0.042 Uiso 1 1 calc R U . . .
H17H H 0.570524 0.398109 0.239854 0.042 Uiso 1 1 calc R U . . .
H17I H 0.569582 0.500866 0.223070 0.042 Uiso 1 1 calc R U . . .
C181 C 0.4491(2) 0.5524(4) 0.30502(9) 0.0224(10) Uani 1 1 d . . . . .
H181 H 0.410758 0.508467 0.311072 0.027 Uiso 1 1 calc R U . . .
C182 C 0.5004(3) 0.5757(4) 0.33245(10) 0.0330(12) Uani 1 1 d . . . . .
H18A H 0.546297 0.603056 0.327341 0.040 Uiso 1 1 calc R U . . .
H18B H 0.510806 0.515798 0.344260 0.040 Uiso 1 1 calc R U . . .
C183 C 0.4603(3) 0.6522(4) 0.34899(12) 0.0426(14) Uani 1 1 d . . . . .
H18C H 0.441879 0.621364 0.365928 0.051 Uiso 1 1 calc R U . . .
H18D H 0.492982 0.706649 0.355869 0.051 Uiso 1 1 calc R U . . .
C184 C 0.3979(3) 0.6907(5) 0.32768(12) 0.0470(15) Uani 1 1 d . . . . .
H18E H 0.351388 0.664499 0.332427 0.056 Uiso 1 1 calc R U . . .
H18F H 0.396089 0.763458 0.327993 0.056 Uiso 1 1 calc R U . . .
C185 C 0.4143(3) 0.6537(4) 0.29846(10) 0.0300(11) Uani 1 1 d . . . . .
H18G H 0.447888 0.698536 0.289987 0.036 Uiso 1 1 calc R U . . .
H18H H 0.369802 0.647541 0.284871 0.036 Uiso 1 1 calc R U . . .
Br1 Br 0.59719(2) 0.87438(4) 0.56025(2) 0.02580(12) Uani 1 1 d . . . . .
Br2 Br 0.89215(3) 0.39612(4) 0.43847(2) 0.03427(14) Uani 1 1 d . . . . .
Br3 Br 1.15307(2) 0.92373(4) 0.19031(2) 0.02611(12) Uani 1 1 d . . . . .
Br4 Br 0.64272(3) 0.65476(4) 0.18801(2) 0.03358(13) Uani 1 1 d . . . . .
Cl1 Cl 0.18880(8) 0.02735(16) 0.36859(4) 0.0656(5) Uani 1 1 d . . . . .
Cl2 Cl 0.31195(11) -0.10441(14) 0.37404(5) 0.0815(6) Uani 1 1 d . . . . .
C201 C 0.2839(3) 0.0190(4) 0.37385(12) 0.0411(14) Uani 1 1 d . . . . .
H20A H 0.304225 0.054862 0.358165 0.049 Uiso 1 1 calc R U . . .
H20B H 0.302192 0.050328 0.392464 0.049 Uiso 1 1 calc R U . . .
Cl11 Cl 0.51657(15) -0.09686(18) 0.38569(5) 0.0972(8) Uani 1 1 d . . . . .
Cl12 Cl 0.55131(11) 0.10698(18) 0.37726(4) 0.0821(7) Uani 1 1 d . . . . .
C211 C 0.4819(3) 0.0209(5) 0.37725(13) 0.0508(16) Uani 1 1 d . . . . .
H21A H 0.453453 0.019668 0.357952 0.061 Uiso 1 1 calc R U . . .
H21B H 0.449556 0.040455 0.391624 0.061 Uiso 1 1 calc R U . . .
Cl21 Cl 0.70106(11) 0.4349(2) 0.37260(4) 0.0925(8) Uani 1 1 d . . . . .
Cl22 Cl 0.72788(15) 0.6406(2) 0.36506(5) 0.1075(9) Uani 1 1 d . . . . .
C221 C 0.7681(3) 0.5259(5) 0.37301(14) 0.0537(17) Uani 1 1 d . . . . .
H22A H 0.796554 0.528089 0.392306 0.064 Uiso 1 1 calc R U . . .
H22B H 0.801034 0.509974 0.358505 0.064 Uiso 1 1 calc R U . . .
C231 C 0.8778(4) 0.2636(5) 0.37219(12) 0.0504(16) Uani 1 1 d . . . . .
H23A H 0.864741 0.305078 0.388251 0.061 Uiso 1 1 calc R U . . .
H23B H 0.852311 0.289400 0.353919 0.061 Uiso 1 1 calc R U . . .
Cl31 Cl 0.85070(14) 0.14272(15) 0.37731(5) 0.0913(7) Uani 1 1 d . . . . .
Cl32 Cl 0.97276(10) 0.27063(14) 0.37077(4) 0.0642(5) Uani 1 1 d . . . . .
Cl41 Cl 0.93313(11) 0.65604(15) 0.37430(5) 0.0857(7) Uani 1 1 d . . . . .
Cl42 Cl 1.05786(8) 0.52762(16) 0.38139(4) 0.0690(5) Uani 1 1 d . . . . .
C241 C 0.9642(3) 0.5322(5) 0.37581(13) 0.0474(15) Uani 1 1 d . . . . .
H24A H 0.944188 0.497302 0.391747 0.057 Uiso 1 1 calc R U . . .
H24B H 0.946945 0.498416 0.357469 0.057 Uiso 1 1 calc R U . . .
Cl51 Cl 0.59875(13) 0.59134(15) 0.62718(5) 0.0854(6) Uani 1 1 d . . . . .
Cl52 Cl 0.72100(10) 0.71859(13) 0.62053(3) 0.0592(4) Uani 1 1 d . . . . .
C251 C 0.6269(3) 0.7122(4) 0.62167(13) 0.0473(15) Uani 1 1 d . . . . .
H25A H 0.613640 0.754555 0.637515 0.057 Uiso 1 1 calc R U . . .
H25B H 0.601817 0.737417 0.603248 0.057 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 N14 1.600(6) . ?
B1 N1 1.608(6) . ?
B1 C31 1.630(7) . ?
B1 C21 1.632(6) . ?
N1 C2 1.345(6) . ?
N1 C7 1.353(5) . ?
C2 C3 1.377(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(6) . ?
C3 H3 0.9500 . ?
C4 C6 1.394(6) . ?
C4 C5 1.508(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.382(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.467(6) . ?
C8 N14 1.354(5) . ?
C8 C9 1.370(6) . ?
C9 C10 1.396(7) . ?
C9 H9 0.9500 . ?
C10 C12 1.398(6) . ?
C10 C11 1.500(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.374(6) . ?
C12 H12 0.9500 . ?
C13 N14 1.342(6) . ?
C13 H13 0.9500 . ?
C21 C22 1.425(6) . ?
C21 C26 1.427(6) . ?
C22 C23 1.394(6) . ?
C22 C27 1.516(6) . ?
C23 C24 1.385(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(7) . ?
C24 C28 1.509(7) . ?
C25 C26 1.402(7) . ?
C25 H25 0.9500 . ?
C26 C29 1.520(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C35 1.536(7) . ?
C31 C32 1.543(7) . ?
C31 H31 1.0000 . ?
C32 C33 1.530(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.532(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.547(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
B51 N64 1.605(6) . ?
B51 N51 1.608(6) . ?
B51 C81 1.630(7) . ?
B51 C71 1.632(6) . ?
N51 C52 1.342(6) . ?
N51 C57 1.354(5) . ?
C52 C53 1.383(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(6) . ?
C53 H53 0.9500 . ?
C54 C56 1.395(7) . ?
C54 C55 1.501(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.386(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.453(6) . ?
C58 N64 1.357(5) . ?
C58 C59 1.381(6) . ?
C59 C60 1.388(6) . ?
C59 H59 0.9500 . ?
C60 C62 1.396(6) . ?
C60 C61 1.505(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.378(6) . ?
C62 H62 0.9500 . ?
C63 N64 1.339(5) . ?
C63 H63 0.9500 . ?
C71 C72 1.428(6) . ?
C71 C76 1.430(5) . ?
C72 C73 1.392(6) . ?
C72 C77 1.523(6) . ?
C73 C74 1.384(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.384(7) . ?
C74 C78 1.508(7) . ?
C75 C76 1.391(6) . ?
C75 H75 0.9500 . ?
C76 C79 1.518(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 C85 1.543(7) . ?
C81 C82 1.545(6) . ?
C81 H81 1.0000 . ?
C82 C83 1.545(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.541(8) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.527(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
B101 N101 1.598(5) . ?
B101 N114 1.606(6) . ?
B101 C131 1.628(7) . ?
B101 C121 1.632(6) . ?
N101 C102 1.341(6) . ?
N101 C107 1.360(5) . ?
C102 C103 1.377(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.393(6) . ?
C103 H103 0.9500 . ?
C104 C106 1.390(6) . ?
C104 C105 1.503(6) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C106 C107 1.375(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.466(6) . ?
C108 N114 1.357(5) . ?
C108 C109 1.382(6) . ?
C109 C110 1.395(6) . ?
C109 H109 0.9500 . ?
C110 C112 1.403(6) . ?
C110 C111 1.498(7) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 C113 1.377(6) . ?
C112 H112 0.9500 . ?
C113 N114 1.342(6) . ?
C113 H113 0.9500 . ?
C121 C122 1.424(6) . ?
C121 C126 1.425(6) . ?
C122 C123 1.403(6) . ?
C122 C127 1.518(6) . ?
C123 C124 1.379(7) . ?
C123 H123 0.9500 . ?
C124 C125 1.384(6) . ?
C124 C128 1.512(7) . ?
C125 C126 1.399(6) . ?
C125 H125 0.9500 . ?
C126 C129 1.521(6) . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C131 C135 1.543(7) . ?
C131 C132 1.548(6) . ?
C131 H131 1.0000 . ?
C132 C133 1.542(8) . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C133 C134 1.522(8) . ?
C133 H13C 0.9900 . ?
C133 H13D 0.9900 . ?
C134 C135 1.524(7) . ?
C134 H13E 0.9900 . ?
C134 H13F 0.9900 . ?
C135 H13G 0.9900 . ?
C135 H13H 0.9900 . ?
B151 N151 1.600(6) . ?
B151 N164 1.607(6) . ?
B151 C181 1.634(7) . ?
B151 C171 1.634(6) . ?
N151 C152 1.336(5) . ?
N151 C157 1.352(5) . ?
C152 C153 1.376(6) . ?
C152 H152 0.9500 . ?
C153 C154 1.392(6) . ?
C153 H153 0.9500 . ?
C154 C156 1.389(6) . ?
C154 C155 1.508(6) . ?
C155 H15A 0.9800 . ?
C155 H15B 0.9800 . ?
C155 H15C 0.9800 . ?
C156 C157 1.378(6) . ?
C156 H156 0.9500 . ?
C157 C158 1.460(6) . ?
C158 N164 1.354(5) . ?
C158 C159 1.378(6) . ?
C159 C160 1.387(6) . ?
C159 H159 0.9500 . ?
C160 C162 1.397(6) . ?
C160 C161 1.515(6) . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C162 C163 1.378(7) . ?
C162 H162 0.9500 . ?
C163 N164 1.337(6) . ?
C163 H163 0.9500 . ?
C171 C172 1.426(6) . ?
C171 C176 1.428(6) . ?
C172 C173 1.394(6) . ?
C172 C177 1.522(6) . ?
C173 C174 1.382(7) . ?
C173 H173 0.9500 . ?
C174 C175 1.383(6) . ?
C174 C178 1.506(7) . ?
C175 C176 1.393(6) . ?
C175 H175 0.9500 . ?
C176 C179 1.515(6) . ?
C177 H17A 0.9800 . ?
C177 H17B 0.9800 . ?
C177 H17C 0.9800 . ?
C178 H17D 0.9800 . ?
C178 H17E 0.9800 . ?
C178 H17F 0.9800 . ?
C179 H17G 0.9800 . ?
C179 H17H 0.9800 . ?
C179 H17I 0.9800 . ?
C181 C185 1.539(7) . ?
C181 C182 1.539(6) . ?
C181 H181 1.0000 . ?
C182 C183 1.540(7) . ?
C182 H18A 0.9900 . ?
C182 H18B 0.9900 . ?
C183 C184 1.536(8) . ?
C183 H18C 0.9900 . ?
C183 H18D 0.9900 . ?
C184 C185 1.515(7) . ?
C184 H18E 0.9900 . ?
C184 H18F 0.9900 . ?
C185 H18G 0.9900 . ?
C185 H18H 0.9900 . ?
Cl1 C201 1.773(5) . ?
Cl2 C201 1.759(6) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
Cl11 C211 1.756(7) . ?
Cl12 C211 1.749(7) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
Cl21 C221 1.762(7) . ?
Cl22 C221 1.752(7) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C231 Cl31 1.746(7) . ?
C231 Cl32 1.790(7) . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
Cl41 C241 1.781(7) . ?
Cl42 C241 1.745(6) . ?
C241 H24A 0.9900 . ?
C241 H24B 0.9900 . ?
Cl51 C251 1.754(6) . ?
Cl52 C251 1.772(6) . ?
C251 H25A 0.9900 . ?
C251 H25B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N14 B1 N1 94.6(3) . . ?
N14 B1 C31 105.1(4) . . ?
N1 B1 C31 109.2(4) . . ?
N14 B1 C21 112.5(4) . . ?
N1 B1 C21 110.6(4) . . ?
C31 B1 C21 121.5(4) . . ?
C2 N1 C7 119.5(4) . . ?
C2 N1 B1 127.5(4) . . ?
C7 N1 B1 113.0(4) . . ?
N1 C2 C3 121.0(4) . . ?
N1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C6 C4 C3 117.9(4) . . ?
C6 C4 C5 121.5(4) . . ?
C3 C4 C5 120.7(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C4 118.9(4) . . ?
C7 C6 H6 120.5 . . ?
C4 C6 H6 120.5 . . ?
N1 C7 C6 122.3(4) . . ?
N1 C7 C8 109.3(4) . . ?
C6 C7 C8 128.2(4) . . ?
N14 C8 C9 122.6(4) . . ?
N14 C8 C7 109.0(4) . . ?
C9 C8 C7 128.3(4) . . ?
C8 C9 C10 119.1(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C12 117.6(4) . . ?
C9 C10 C11 120.5(4) . . ?
C12 C10 C11 121.9(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C10 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C10 C12 H12 119.8 . . ?
N14 C13 C12 121.2(4) . . ?
N14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 N14 C8 119.0(4) . . ?
C13 N14 B1 127.6(4) . . ?
C8 N14 B1 113.1(4) . . ?
C22 C21 C26 116.1(4) . . ?
C22 C21 B1 120.4(4) . . ?
C26 C21 B1 123.4(4) . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 C27 114.4(4) . . ?
C21 C22 C27 124.5(4) . . ?
C24 C23 C22 122.3(5) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C25 C24 C23 117.0(4) . . ?
C25 C24 C28 122.6(5) . . ?
C23 C24 C28 120.4(5) . . ?
C24 C25 C26 123.4(4) . . ?
C24 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C25 C26 C21 119.8(4) . . ?
C25 C26 C29 115.1(4) . . ?
C21 C26 C29 124.9(4) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C31 C32 100.6(4) . . ?
C35 C31 B1 116.9(4) . . ?
C32 C31 B1 117.4(4) . . ?
C35 C31 H31 107.0 . . ?
C32 C31 H31 107.0 . . ?
B1 C31 H31 107.0 . . ?
C33 C32 C31 103.7(4) . . ?
C33 C32 H32A 111.0 . . ?
C31 C32 H32A 111.0 . . ?
C33 C32 H32B 111.0 . . ?
C31 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
C32 C33 C34 103.1(5) . . ?
C32 C33 H33A 111.1 . . ?
C34 C33 H33A 111.1 . . ?
C32 C33 H33B 111.1 . . ?
C34 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
C33 C34 C35 106.9(4) . . ?
C33 C34 H34A 110.4 . . ?
C35 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
C35 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
C31 C35 C34 105.5(4) . . ?
C31 C35 H35A 110.6 . . ?
C34 C35 H35A 110.6 . . ?
C31 C35 H35B 110.6 . . ?
C34 C35 H35B 110.6 . . ?
H35A C35 H35B 108.8 . . ?
N64 B51 N51 94.9(3) . . ?
N64 B51 C81 105.6(4) . . ?
N51 B51 C81 108.1(4) . . ?
N64 B51 C71 113.0(3) . . ?
N51 B51 C71 109.7(4) . . ?
C81 B51 C71 122.1(3) . . ?
C52 N51 C57 119.9(4) . . ?
C52 N51 B51 127.4(4) . . ?
C57 N51 B51 112.7(3) . . ?
N51 C52 C53 120.4(4) . . ?
N51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C54 120.8(4) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C56 118.0(4) . . ?
C53 C54 C55 121.7(5) . . ?
C56 C54 C55 120.2(4) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C54 118.8(4) . . ?
C57 C56 H56 120.6 . . ?
C54 C56 H56 120.6 . . ?
N51 C57 C56 122.0(4) . . ?
N51 C57 C58 109.7(4) . . ?
C56 C57 C58 128.2(4) . . ?
N64 C58 C59 121.7(4) . . ?
N64 C58 C57 109.6(4) . . ?
C59 C58 C57 128.6(4) . . ?
C58 C59 C60 119.2(4) . . ?
C58 C59 H59 120.4 . . ?
C60 C59 H59 120.4 . . ?
C59 C60 C62 118.4(4) . . ?
C59 C60 C61 120.6(4) . . ?
C62 C60 C61 121.0(4) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C60 119.9(4) . . ?
C63 C62 H62 120.0 . . ?
C60 C62 H62 120.0 . . ?
N64 C63 C62 121.3(4) . . ?
N64 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C63 N64 C58 119.5(4) . . ?
C63 N64 B51 127.7(3) . . ?
C58 N64 B51 112.6(3) . . ?
C72 C71 C76 115.8(4) . . ?
C72 C71 B51 120.6(3) . . ?
C76 C71 B51 123.5(4) . . ?
C73 C72 C71 121.4(4) . . ?
C73 C72 C77 113.9(4) . . ?
C71 C72 C77 124.6(4) . . ?
C74 C73 C72 122.0(4) . . ?
C74 C73 H73 119.0 . . ?
C72 C73 H73 119.0 . . ?
C73 C74 C75 117.2(4) . . ?
C73 C74 C78 120.6(5) . . ?
C75 C74 C78 122.2(4) . . ?
C74 C75 C76 123.2(4) . . ?
C74 C75 H75 118.4 . . ?
C76 C75 H75 118.4 . . ?
C75 C76 C71 120.2(4) . . ?
C75 C76 C79 115.0(4) . . ?
C71 C76 C79 124.5(4) . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C78 H78A 109.5 . . ?
C74 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C74 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C85 C81 C82 100.8(4) . . ?
C85 C81 B51 117.4(4) . . ?
C82 C81 B51 116.7(4) . . ?
C85 C81 H81 107.1 . . ?
C82 C81 H81 107.1 . . ?
B51 C81 H81 107.1 . . ?
C83 C82 C81 104.9(4) . . ?
C83 C82 H82A 110.8 . . ?
C81 C82 H82A 110.8 . . ?
C83 C82 H82B 110.8 . . ?
C81 C82 H82B 110.8 . . ?
H82A C82 H82B 108.8 . . ?
C84 C83 C82 106.7(4) . . ?
C84 C83 H83A 110.4 . . ?
C82 C83 H83A 110.4 . . ?
C84 C83 H83B 110.4 . . ?
C82 C83 H83B 110.4 . . ?
H83A C83 H83B 108.6 . . ?
C85 C84 C83 103.9(4) . . ?
C85 C84 H84A 111.0 . . ?
C83 C84 H84A 111.0 . . ?
C85 C84 H84B 111.0 . . ?
C83 C84 H84B 111.0 . . ?
H84A C84 H84B 109.0 . . ?
C84 C85 C81 103.8(4) . . ?
C84 C85 H85A 111.0 . . ?
C81 C85 H85A 111.0 . . ?
C84 C85 H85B 111.0 . . ?
C81 C85 H85B 111.0 . . ?
H85A C85 H85B 109.0 . . ?
N101 B101 N114 94.7(3) . . ?
N101 B101 C131 105.3(3) . . ?
N114 B101 C131 109.0(4) . . ?
N101 B101 C121 112.5(3) . . ?
N114 B101 C121 110.0(3) . . ?
C131 B101 C121 121.8(4) . . ?
C102 N101 C107 119.0(4) . . ?
C102 N101 B101 127.6(3) . . ?
C107 N101 B101 113.1(3) . . ?
N101 C102 C103 121.2(4) . . ?
N101 C102 H102 119.4 . . ?
C103 C102 H102 119.4 . . ?
C102 C103 C104 120.3(4) . . ?
C102 C103 H103 119.9 . . ?
C104 C103 H103 119.9 . . ?
C106 C104 C103 118.3(4) . . ?
C106 C104 C105 120.3(4) . . ?
C103 C104 C105 121.4(4) . . ?
C104 C105 H10A 109.5 . . ?
C104 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C104 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C107 C106 C104 118.9(4) . . ?
C107 C106 H106 120.6 . . ?
C104 C106 H106 120.6 . . ?
N101 C107 C106 122.3(4) . . ?
N101 C107 C108 108.9(4) . . ?
C106 C107 C108 128.7(4) . . ?
N114 C108 C109 122.3(4) . . ?
N114 C108 C107 109.3(4) . . ?
C109 C108 C107 128.2(4) . . ?
C108 C109 C110 118.7(4) . . ?
C108 C109 H109 120.6 . . ?
C110 C109 H109 120.6 . . ?
C109 C110 C112 117.9(4) . . ?
C109 C110 C111 121.4(4) . . ?
C112 C110 C111 120.7(4) . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C110 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C113 C112 C110 120.7(4) . . ?
C113 C112 H112 119.7 . . ?
C110 C112 H112 119.7 . . ?
N114 C113 C112 120.7(4) . . ?
N114 C113 H113 119.6 . . ?
C112 C113 H113 119.6 . . ?
C113 N114 C108 119.7(4) . . ?
C113 N114 B101 127.4(3) . . ?
C108 N114 B101 113.0(3) . . ?
C122 C121 C126 115.9(4) . . ?
C122 C121 B101 123.6(4) . . ?
C126 C121 B101 120.5(4) . . ?
C123 C122 C121 120.3(4) . . ?
C123 C122 C127 114.5(4) . . ?
C121 C122 C127 124.8(4) . . ?
C124 C123 C122 123.0(4) . . ?
C124 C123 H123 118.5 . . ?
C122 C123 H123 118.5 . . ?
C123 C124 C125 117.3(4) . . ?
C123 C124 C128 122.3(4) . . ?
C125 C124 C128 120.4(5) . . ?
C124 C125 C126 122.0(4) . . ?
C124 C125 H125 119.0 . . ?
C126 C125 H125 119.0 . . ?
C125 C126 C121 121.3(4) . . ?
C125 C126 C129 114.0(4) . . ?
C121 C126 C129 124.6(4) . . ?
C122 C127 H12A 109.5 . . ?
C122 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
C122 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C124 C128 H12D 109.5 . . ?
C124 C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C124 C128 H12F 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C126 C129 H12G 109.5 . . ?
C126 C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C126 C129 H12I 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
C135 C131 C132 100.4(4) . . ?
C135 C131 B101 117.7(4) . . ?
C132 C131 B101 116.9(4) . . ?
C135 C131 H131 107.0 . . ?
C132 C131 H131 107.0 . . ?
B101 C131 H131 107.0 . . ?
C133 C132 C131 105.5(4) . . ?
C133 C132 H13A 110.6 . . ?
C131 C132 H13A 110.6 . . ?
C133 C132 H13B 110.6 . . ?
C131 C132 H13B 110.6 . . ?
H13A C132 H13B 108.8 . . ?
C134 C133 C132 107.1(4) . . ?
C134 C133 H13C 110.3 . . ?
C132 C133 H13C 110.3 . . ?
C134 C133 H13D 110.3 . . ?
C132 C133 H13D 110.3 . . ?
H13C C133 H13D 108.6 . . ?
C133 C134 C135 103.2(4) . . ?
C133 C134 H13E 111.1 . . ?
C135 C134 H13E 111.1 . . ?
C133 C134 H13F 111.1 . . ?
C135 C134 H13F 111.1 . . ?
H13E C134 H13F 109.1 . . ?
C134 C135 C131 103.8(4) . . ?
C134 C135 H13G 111.0 . . ?
C131 C135 H13G 111.0 . . ?
C134 C135 H13H 111.0 . . ?
C131 C135 H13H 111.0 . . ?
H13G C135 H13H 109.0 . . ?
N151 B151 N164 95.1(3) . . ?
N151 B151 C181 105.5(4) . . ?
N164 B151 C181 108.0(4) . . ?
N151 B151 C171 112.8(4) . . ?
N164 B151 C171 110.1(4) . . ?
C181 B151 C171 122.0(3) . . ?
C152 N151 C157 119.3(4) . . ?
C152 N151 B151 127.8(3) . . ?
C157 N151 B151 112.7(3) . . ?
N151 C152 C153 121.4(4) . . ?
N151 C152 H152 119.3 . . ?
C153 C152 H152 119.3 . . ?
C152 C153 C154 119.9(4) . . ?
C152 C153 H153 120.1 . . ?
C154 C153 H153 120.1 . . ?
C156 C154 C153 118.5(4) . . ?
C156 C154 C155 120.3(4) . . ?
C153 C154 C155 121.1(4) . . ?
C154 C155 H15A 109.5 . . ?
C154 C155 H15B 109.5 . . ?
H15A C155 H15B 109.5 . . ?
C154 C155 H15C 109.5 . . ?
H15A C155 H15C 109.5 . . ?
H15B C155 H15C 109.5 . . ?
C157 C156 C154 118.7(4) . . ?
C157 C156 H156 120.7 . . ?
C154 C156 H156 120.7 . . ?
N151 C157 C156 122.2(4) . . ?
N151 C157 C158 109.6(4) . . ?
C156 C157 C158 128.2(4) . . ?
N164 C158 C159 122.1(4) . . ?
N164 C158 C157 109.5(4) . . ?
C159 C158 C157 128.3(4) . . ?
C158 C159 C160 118.9(4) . . ?
C158 C159 H159 120.6 . . ?
C160 C159 H159 120.6 . . ?
C159 C160 C162 118.2(4) . . ?
C159 C160 C161 120.1(4) . . ?
C162 C160 C161 121.7(4) . . ?
C160 C161 H16A 109.5 . . ?
C160 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C160 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C163 C162 C160 120.3(4) . . ?
C163 C162 H162 119.8 . . ?
C160 C162 H162 119.8 . . ?
N164 C163 C162 120.7(4) . . ?
N164 C163 H163 119.6 . . ?
C162 C163 H163 119.6 . . ?
C163 N164 C158 119.7(4) . . ?
C163 N164 B151 127.6(3) . . ?
C158 N164 B151 112.6(3) . . ?
C172 C171 C176 115.9(4) . . ?
C172 C171 B151 123.8(4) . . ?
C176 C171 B151 120.3(4) . . ?
C173 C172 C171 120.5(4) . . ?
C173 C172 C177 114.6(4) . . ?
C171 C172 C177 124.7(4) . . ?
C174 C173 C172 122.9(4) . . ?
C174 C173 H173 118.5 . . ?
C172 C173 H173 118.5 . . ?
C173 C174 C175 116.8(4) . . ?
C173 C174 C178 122.5(4) . . ?
C175 C174 C178 120.7(5) . . ?
C174 C175 C176 122.8(5) . . ?
C174 C175 H175 118.6 . . ?
C176 C175 H175 118.6 . . ?
C175 C176 C171 120.7(4) . . ?
C175 C176 C179 114.8(4) . . ?
C171 C176 C179 124.5(4) . . ?
C172 C177 H17A 109.5 . . ?
C172 C177 H17B 109.5 . . ?
H17A C177 H17B 109.5 . . ?
C172 C177 H17C 109.5 . . ?
H17A C177 H17C 109.5 . . ?
H17B C177 H17C 109.5 . . ?
C174 C178 H17D 109.5 . . ?
C174 C178 H17E 109.5 . . ?
H17D C178 H17E 109.5 . . ?
C174 C178 H17F 109.5 . . ?
H17D C178 H17F 109.5 . . ?
H17E C178 H17F 109.5 . . ?
C176 C179 H17G 109.5 . . ?
C176 C179 H17H 109.5 . . ?
H17G C179 H17H 109.5 . . ?
C176 C179 H17I 109.5 . . ?
H17G C179 H17I 109.5 . . ?
H17H C179 H17I 109.5 . . ?
C185 C181 C182 100.9(4) . . ?
C185 C181 B151 117.8(4) . . ?
C182 C181 B151 116.9(4) . . ?
C185 C181 H181 106.8 . . ?
C182 C181 H181 106.8 . . ?
B151 C181 H181 106.8 . . ?
C181 C182 C183 105.1(4) . . ?
C181 C182 H18A 110.7 . . ?
C183 C182 H18A 110.7 . . ?
C181 C182 H18B 110.7 . . ?
C183 C182 H18B 110.7 . . ?
H18A C182 H18B 108.8 . . ?
C184 C183 C182 106.7(4) . . ?
C184 C183 H18C 110.4 . . ?
C182 C183 H18C 110.4 . . ?
C184 C183 H18D 110.4 . . ?
C182 C183 H18D 110.4 . . ?
H18C C183 H18D 108.6 . . ?
C185 C184 C183 104.3(4) . . ?
C185 C184 H18E 110.9 . . ?
C183 C184 H18E 110.9 . . ?
C185 C184 H18F 110.9 . . ?
C183 C184 H18F 110.9 . . ?
H18E C184 H18F 108.9 . . ?
C184 C185 C181 104.2(4) . . ?
C184 C185 H18G 110.9 . . ?
C181 C185 H18G 110.9 . . ?
C184 C185 H18H 110.9 . . ?
C181 C185 H18H 110.9 . . ?
H18G C185 H18H 108.9 . . ?
Cl2 C201 Cl1 110.9(3) . . ?
Cl2 C201 H20A 109.5 . . ?
Cl1 C201 H20A 109.5 . . ?
Cl2 C201 H20B 109.5 . . ?
Cl1 C201 H20B 109.5 . . ?
H20A C201 H20B 108.1 . . ?
Cl12 C211 Cl11 110.8(4) . . ?
Cl12 C211 H21A 109.5 . . ?
Cl11 C211 H21A 109.5 . . ?
Cl12 C211 H21B 109.5 . . ?
Cl11 C211 H21B 109.5 . . ?
H21A C211 H21B 108.1 . . ?
Cl22 C221 Cl21 109.5(4) . . ?
Cl22 C221 H22A 109.8 . . ?
Cl21 C221 H22A 109.8 . . ?
Cl22 C221 H22B 109.8 . . ?
Cl21 C221 H22B 109.8 . . ?
H22A C221 H22B 108.2 . . ?
Cl31 C231 Cl32 111.2(4) . . ?
Cl31 C231 H23A 109.4 . . ?
Cl32 C231 H23A 109.4 . . ?
Cl31 C231 H23B 109.4 . . ?
Cl32 C231 H23B 109.4 . . ?
H23A C231 H23B 108.0 . . ?
Cl42 C241 Cl41 111.0(3) . . ?
Cl42 C241 H24A 109.4 . . ?
Cl41 C241 H24A 109.4 . . ?
Cl42 C241 H24B 109.4 . . ?
Cl41 C241 H24B 109.4 . . ?
H24A C241 H24B 108.0 . . ?
Cl51 C251 Cl52 111.6(4) . . ?
Cl51 C251 H25A 109.3 . . ?
Cl52 C251 H25A 109.3 . . ?
Cl51 C251 H25B 109.3 . . ?
Cl52 C251 H25B 109.3 . . ?
H25A C251 H25B 108.0 . . ?

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
N14 B1 N1 C2 171.4(4) . . . . ?
C31 B1 N1 C2 -80.9(5) . . . . ?
C21 B1 N1 C2 55.2(6) . . . . ?
N14 B1 N1 C7 -7.2(4) . . . . ?
C31 B1 N1 C7 100.5(4) . . . . ?
C21 B1 N1 C7 -123.4(4) . . . . ?
C7 N1 C2 C3 1.5(7) . . . . ?
B1 N1 C2 C3 -177.0(4) . . . . ?
N1 C2 C3 C4 -1.0(7) . . . . ?
C2 C3 C4 C6 -0.7(7) . . . . ?
C2 C3 C4 C5 178.1(5) . . . . ?
C3 C4 C6 C7 2.0(7) . . . . ?
C5 C4 C6 C7 -176.9(4) . . . . ?
C2 N1 C7 C6 -0.2(7) . . . . ?
B1 N1 C7 C6 178.5(4) . . . . ?
C2 N1 C7 C8 -176.0(4) . . . . ?
B1 N1 C7 C8 2.7(5) . . . . ?
C4 C6 C7 N1 -1.6(7) . . . . ?
C4 C6 C7 C8 173.4(4) . . . . ?
N1 C7 C8 N14 4.3(5) . . . . ?
C6 C7 C8 N14 -171.2(4) . . . . ?
N1 C7 C8 C9 -179.7(4) . . . . ?
C6 C7 C8 C9 4.8(8) . . . . ?
N14 C8 C9 C10 0.1(7) . . . . ?
C7 C8 C9 C10 -175.5(4) . . . . ?
C8 C9 C10 C12 -0.2(7) . . . . ?
C8 C9 C10 C11 178.0(5) . . . . ?
C9 C10 C12 C13 0.4(7) . . . . ?
C11 C10 C12 C13 -177.8(5) . . . . ?
C10 C12 C13 N14 -0.5(7) . . . . ?
C12 C13 N14 C8 0.4(7) . . . . ?
C12 C13 N14 B1 -172.9(4) . . . . ?
C9 C8 N14 C13 -0.2(7) . . . . ?
C7 C8 N14 C13 176.1(4) . . . . ?
C9 C8 N14 B1 174.1(4) . . . . ?
C7 C8 N14 B1 -9.7(5) . . . . ?
N1 B1 N14 C13 -176.4(4) . . . . ?
C31 B1 N14 C13 72.4(5) . . . . ?
C21 B1 N14 C13 -61.8(6) . . . . ?
N1 B1 N14 C8 10.0(4) . . . . ?
C31 B1 N14 C8 -101.3(4) . . . . ?
C21 B1 N14 C8 124.5(4) . . . . ?
N14 B1 C21 C22 -35.5(6) . . . . ?
N1 B1 C21 C22 68.8(5) . . . . ?
C31 B1 C21 C22 -161.3(4) . . . . ?
N14 B1 C21 C26 145.9(4) . . . . ?
N1 B1 C21 C26 -109.8(5) . . . . ?
C31 B1 C21 C26 20.1(7) . . . . ?
C26 C21 C22 C23 -5.7(7) . . . . ?
B1 C21 C22 C23 175.6(4) . . . . ?
C26 C21 C22 C27 172.6(4) . . . . ?
B1 C21 C22 C27 -6.1(7) . . . . ?
C21 C22 C23 C24 1.0(8) . . . . ?
C27 C22 C23 C24 -177.4(5) . . . . ?
C22 C23 C24 C25 2.5(8) . . . . ?
C22 C23 C24 C28 -179.5(5) . . . . ?
C23 C24 C25 C26 -1.0(8) . . . . ?
C28 C24 C25 C26 -179.0(5) . . . . ?
C24 C25 C26 C21 -3.9(7) . . . . ?
C24 C25 C26 C29 170.2(5) . . . . ?
C22 C21 C26 C25 7.0(6) . . . . ?
B1 C21 C26 C25 -174.3(4) . . . . ?
C22 C21 C26 C29 -166.5(4) . . . . ?
B1 C21 C26 C29 12.2(7) . . . . ?
N14 B1 C31 C35 49.5(5) . . . . ?
N1 B1 C31 C35 -50.9(5) . . . . ?
C21 B1 C31 C35 178.6(4) . . . . ?
N14 B1 C31 C32 -70.2(5) . . . . ?
N1 B1 C31 C32 -170.7(4) . . . . ?
C21 B1 C31 C32 58.9(6) . . . . ?
C35 C31 C32 C33 45.1(5) . . . . ?
B1 C31 C32 C33 173.2(4) . . . . ?
C31 C32 C33 C34 -38.9(5) . . . . ?
C32 C33 C34 C35 17.4(6) . . . . ?
C32 C31 C35 C34 -33.6(5) . . . . ?
B1 C31 C35 C34 -162.0(4) . . . . ?
C33 C34 C35 C31 10.5(6) . . . . ?
N64 B51 N51 C52 175.0(4) . . . . ?
C81 B51 N51 C52 -76.8(5) . . . . ?
C71 B51 N51 C52 58.5(5) . . . . ?
N64 B51 N51 C57 -4.1(4) . . . . ?
C81 B51 N51 C57 104.1(4) . . . . ?
C71 B51 N51 C57 -120.6(4) . . . . ?
C57 N51 C52 C53 0.9(7) . . . . ?
B51 N51 C52 C53 -178.1(4) . . . . ?
N51 C52 C53 C54 -0.4(7) . . . . ?
C52 C53 C54 C56 -0.3(7) . . . . ?
C52 C53 C54 C55 179.2(5) . . . . ?
C53 C54 C56 C57 0.4(7) . . . . ?
C55 C54 C56 C57 -179.1(5) . . . . ?
C52 N51 C57 C56 -0.8(7) . . . . ?
B51 N51 C57 C56 178.4(4) . . . . ?
C52 N51 C57 C58 -178.7(4) . . . . ?
B51 N51 C57 C58 0.5(5) . . . . ?
C54 C56 C57 N51 0.2(7) . . . . ?
C54 C56 C57 C58 177.6(5) . . . . ?
N51 C57 C58 N64 4.2(5) . . . . ?
C56 C57 C58 N64 -173.4(4) . . . . ?
N51 C57 C58 C59 -178.9(4) . . . . ?
C56 C57 C58 C59 3.5(8) . . . . ?
N64 C58 C59 C60 -0.1(7) . . . . ?
C57 C58 C59 C60 -176.7(4) . . . . ?
C58 C59 C60 C62 -0.2(7) . . . . ?
C58 C59 C60 C61 177.6(4) . . . . ?
C59 C60 C62 C63 0.5(7) . . . . ?
C61 C60 C62 C63 -177.3(4) . . . . ?
C60 C62 C63 N64 -0.6(7) . . . . ?
C62 C63 N64 C58 0.3(6) . . . . ?
C62 C63 N64 B51 -174.5(4) . . . . ?
C59 C58 N64 C63 0.0(6) . . . . ?
C57 C58 N64 C63 177.2(4) . . . . ?
C59 C58 N64 B51 175.6(4) . . . . ?
C57 C58 N64 B51 -7.3(5) . . . . ?
N51 B51 N64 C63 -178.1(4) . . . . ?
C81 B51 N64 C63 71.5(5) . . . . ?
C71 B51 N64 C63 -64.3(6) . . . . ?
N51 B51 N64 C58 6.8(4) . . . . ?
C81 B51 N64 C58 -103.6(4) . . . . ?
C71 B51 N64 C58 120.6(4) . . . . ?
N64 B51 C71 C72 -34.9(6) . . . . ?
N51 B51 C71 C72 69.7(5) . . . . ?
C81 B51 C71 C72 -162.5(4) . . . . ?
N64 B51 C71 C76 147.9(4) . . . . ?
N51 B51 C71 C76 -107.6(4) . . . . ?
C81 B51 C71 C76 20.2(7) . . . . ?
C76 C71 C72 C73 -3.5(6) . . . . ?
B51 C71 C72 C73 179.0(4) . . . . ?
C76 C71 C72 C77 173.6(4) . . . . ?
B51 C71 C72 C77 -3.9(7) . . . . ?
C71 C72 C73 C74 0.0(7) . . . . ?
C77 C72 C73 C74 -177.4(5) . . . . ?
C72 C73 C74 C75 2.0(7) . . . . ?
C72 C73 C74 C78 179.6(5) . . . . ?
C73 C74 C75 C76 -0.3(7) . . . . ?
C78 C74 C75 C76 -177.8(5) . . . . ?
C74 C75 C76 C71 -3.4(7) . . . . ?
C74 C75 C76 C79 171.1(4) . . . . ?
C72 C71 C76 C75 5.1(6) . . . . ?
B51 C71 C76 C75 -177.5(4) . . . . ?
C72 C71 C76 C79 -168.9(4) . . . . ?
B51 C71 C76 C79 8.5(7) . . . . ?
N64 B51 C81 C85 -69.4(5) . . . . ?
N51 B51 C81 C85 -170.0(4) . . . . ?
C71 B51 C81 C85 61.4(6) . . . . ?
N64 B51 C81 C82 50.3(5) . . . . ?
N51 B51 C81 C82 -50.3(5) . . . . ?
C71 B51 C81 C82 -178.9(4) . . . . ?
C85 C81 C82 C83 -35.9(5) . . . . ?
B51 C81 C82 C83 -164.2(4) . . . . ?
C81 C82 C83 C84 14.4(6) . . . . ?
C82 C83 C84 C85 13.3(6) . . . . ?
C83 C84 C85 C81 -36.3(5) . . . . ?
C82 C81 C85 C84 44.9(5) . . . . ?
B51 C81 C85 C84 172.7(4) . . . . ?
N114 B101 N101 C102 -176.7(4) . . . . ?
C131 B101 N101 C102 72.1(5) . . . . ?
C121 B101 N101 C102 -62.8(5) . . . . ?
N114 B101 N101 C107 9.5(4) . . . . ?
C131 B101 N101 C107 -101.7(4) . . . . ?
C121 B101 N101 C107 123.4(4) . . . . ?
C107 N101 C102 C103 0.0(6) . . . . ?
B101 N101 C102 C103 -173.5(4) . . . . ?
N101 C102 C103 C104 -0.2(7) . . . . ?
C102 C103 C104 C106 0.2(7) . . . . ?
C102 C103 C104 C105 -178.2(4) . . . . ?
C103 C104 C106 C107 0.0(7) . . . . ?
C105 C104 C106 C107 178.5(4) . . . . ?
C102 N101 C107 C106 0.2(6) . . . . ?
B101 N101 C107 C106 174.6(4) . . . . ?
C102 N101 C107 C108 176.5(4) . . . . ?
B101 N101 C107 C108 -9.1(5) . . . . ?
C104 C106 C107 N101 -0.2(7) . . . . ?
C104 C106 C107 C108 -175.8(4) . . . . ?
N101 C107 C108 N114 4.0(5) . . . . ?
C106 C107 C108 N114 -180.0(4) . . . . ?
N101 C107 C108 C109 -172.1(4) . . . . ?
C106 C107 C108 C109 4.0(8) . . . . ?
N114 C108 C109 C110 -2.5(7) . . . . ?
C107 C108 C109 C110 173.1(4) . . . . ?
C108 C109 C110 C112 3.3(7) . . . . ?
C108 C109 C110 C111 -177.0(4) . . . . ?
C109 C110 C112 C113 -2.1(7) . . . . ?
C111 C110 C112 C113 178.2(4) . . . . ?
C110 C112 C113 N114 -0.1(7) . . . . ?
C112 C113 N114 C108 1.1(6) . . . . ?
C112 C113 N114 B101 -177.5(4) . . . . ?
C109 C108 N114 C113 0.2(6) . . . . ?
C107 C108 N114 C113 -176.1(4) . . . . ?
C109 C108 N114 B101 179.0(4) . . . . ?
C107 C108 N114 B101 2.7(5) . . . . ?
N101 B101 N114 C113 171.7(4) . . . . ?
C131 B101 N114 C113 -80.2(5) . . . . ?
C121 B101 N114 C113 55.8(5) . . . . ?
N101 B101 N114 C108 -6.9(4) . . . . ?
C131 B101 N114 C108 101.1(4) . . . . ?
C121 B101 N114 C108 -122.9(4) . . . . ?
N101 B101 C121 C122 146.8(4) . . . . ?
N114 B101 C121 C122 -109.0(4) . . . . ?
C131 B101 C121 C122 20.4(6) . . . . ?
N101 B101 C121 C126 -35.0(5) . . . . ?
N114 B101 C121 C126 69.2(5) . . . . ?
C131 B101 C121 C126 -161.4(4) . . . . ?
C126 C121 C122 C123 4.6(6) . . . . ?
B101 C121 C122 C123 -177.2(4) . . . . ?
C126 C121 C122 C127 -168.4(4) . . . . ?
B101 C121 C122 C127 9.8(7) . . . . ?
C121 C122 C123 C124 -3.2(7) . . . . ?
C127 C122 C123 C124 170.5(4) . . . . ?
C122 C123 C124 C125 -0.2(7) . . . . ?
C122 C123 C124 C128 -177.8(5) . . . . ?
C123 C124 C125 C126 2.0(7) . . . . ?
C128 C124 C125 C126 179.6(5) . . . . ?
C124 C125 C126 C121 -0.4(7) . . . . ?
C124 C125 C126 C129 -177.1(5) . . . . ?
C122 C121 C126 C125 -2.9(6) . . . . ?
B101 C121 C126 C125 178.8(4) . . . . ?
C122 C121 C126 C129 173.5(4) . . . . ?
B101 C121 C126 C129 -4.8(7) . . . . ?
N101 B101 C131 C135 -69.8(5) . . . . ?
N114 B101 C131 C135 -170.5(4) . . . . ?
C121 B101 C131 C135 59.7(6) . . . . ?
N101 B101 C131 C132 49.8(5) . . . . ?
N114 B101 C131 C132 -50.9(5) . . . . ?
C121 B101 C131 C132 179.4(4) . . . . ?
C135 C131 C132 C133 -31.9(5) . . . . ?
B101 C131 C132 C133 -160.5(4) . . . . ?
C131 C132 C133 C134 8.4(6) . . . . ?
C132 C133 C134 C135 19.2(6) . . . . ?
C133 C134 C135 C131 -40.0(5) . . . . ?
C132 C131 C135 C134 44.5(5) . . . . ?
B101 C131 C135 C134 172.5(4) . . . . ?
N164 B151 N151 C152 178.4(4) . . . . ?
C181 B151 N151 C152 -71.3(5) . . . . ?
C171 B151 N151 C152 64.0(6) . . . . ?
N164 B151 N151 C157 -7.0(4) . . . . ?
C181 B151 N151 C157 103.3(4) . . . . ?
C171 B151 N151 C157 -121.3(4) . . . . ?
C157 N151 C152 C153 -0.6(6) . . . . ?
B151 N151 C152 C153 173.8(4) . . . . ?
N151 C152 C153 C154 1.2(7) . . . . ?
C152 C153 C154 C156 -1.6(7) . . . . ?
C152 C153 C154 C155 177.9(4) . . . . ?
C153 C154 C156 C157 1.3(7) . . . . ?
C155 C154 C156 C157 -178.1(4) . . . . ?
C152 N151 C157 C156 0.4(6) . . . . ?
B151 N151 C157 C156 -174.8(4) . . . . ?
C152 N151 C157 C158 -177.6(4) . . . . ?
B151 N151 C157 C158 7.2(5) . . . . ?
C154 C156 C157 N151 -0.7(7) . . . . ?
C154 C156 C157 C158 176.8(4) . . . . ?
N151 C157 C158 N164 -3.9(5) . . . . ?
C156 C157 C158 N164 178.3(4) . . . . ?
N151 C157 C158 C159 171.8(4) . . . . ?
C156 C157 C158 C159 -6.0(8) . . . . ?
N164 C158 C159 C160 -1.3(7) . . . . ?
C157 C158 C159 C160 -176.4(5) . . . . ?
C158 C159 C160 C162 0.1(7) . . . . ?
C158 C159 C160 C161 -179.9(5) . . . . ?
C159 C160 C162 C163 0.2(7) . . . . ?
C161 C160 C162 C163 -179.8(5) . . . . ?
C160 C162 C163 N164 0.8(7) . . . . ?
C162 C163 N164 C158 -1.9(7) . . . . ?
C162 C163 N164 B151 177.2(4) . . . . ?
C159 C158 N164 C163 2.2(7) . . . . ?
C157 C158 N164 C163 178.2(4) . . . . ?
C159 C158 N164 B151 -177.0(4) . . . . ?
C157 C158 N164 B151 -1.0(5) . . . . ?
N151 B151 N164 C163 -174.6(4) . . . . ?
C181 B151 N164 C163 77.3(5) . . . . ?
C171 B151 N164 C163 -58.1(6) . . . . ?
N151 B151 N164 C158 4.5(4) . . . . ?
C181 B151 N164 C158 -103.5(4) . . . . ?
C171 B151 N164 C158 121.1(4) . . . . ?
N151 B151 C171 C172 -146.4(4) . . . . ?
N164 B151 C171 C172 108.7(4) . . . . ?
C181 B151 C171 C172 -19.4(7) . . . . ?
N151 B151 C171 C176 35.4(5) . . . . ?
N164 B151 C171 C176 -69.4(5) . . . . ?
C181 B151 C171 C176 162.5(4) . . . . ?
C176 C171 C172 C173 -6.5(6) . . . . ?
B151 C171 C172 C173 175.3(4) . . . . ?
C176 C171 C172 C177 167.8(4) . . . . ?
B151 C171 C172 C177 -10.4(7) . . . . ?
C171 C172 C173 C174 3.3(7) . . . . ?
C177 C172 C173 C174 -171.6(4) . . . . ?
C172 C173 C174 C175 1.7(7) . . . . ?
C172 C173 C174 C178 179.9(5) . . . . ?
C173 C174 C175 C176 -3.2(7) . . . . ?
C178 C174 C175 C176 178.6(5) . . . . ?
C174 C175 C176 C171 -0.3(7) . . . . ?
C174 C175 C176 C179 177.7(5) . . . . ?
C172 C171 C176 C175 5.0(6) . . . . ?
B151 C171 C176 C175 -176.7(4) . . . . ?
C172 C171 C176 C179 -172.7(4) . . . . ?
B151 C171 C176 C179 5.6(7) . . . . ?
N151 B151 C181 C185 69.5(5) . . . . ?
N164 B151 C181 C185 170.3(4) . . . . ?
C171 B151 C181 C185 -60.7(6) . . . . ?
N151 B151 C181 C182 -50.9(5) . . . . ?
N164 B151 C181 C182 49.9(5) . . . . ?
C171 B151 C181 C182 178.8(4) . . . . ?
C185 C181 C182 C183 35.3(5) . . . . ?
B151 C181 C182 C183 164.3(4) . . . . ?
C181 C182 C183 C184 -14.6(6) . . . . ?
C182 C183 C184 C185 -12.6(6) . . . . ?
C183 C184 C185 C181 35.2(6) . . . . ?
C182 C181 C185 C184 -43.8(5) . . . . ?
B151 C181 C185 C184 -172.2(4) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MD184
_database_code_depnum_ccdc_archive 'CCDC 2121190'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 22 janvier 2020                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H30 B N'
_chemical_formula_sum            'C26 H30 B N'
_chemical_formula_weight         367.32
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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                   8.3499(7)
_cell_length_b                   20.1352(16)
_cell_length_c                   12.4684(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.264(3)
_cell_angle_gamma                90
_cell_volume                     2094.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.6425
_cell_measurement_theta_max      27.4972
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0187395
_diffrn_orient_matrix_UB_21      0.1130803
_diffrn_orient_matrix_UB_31      0.0350291
_diffrn_orient_matrix_UB_12      -0.0418861
_diffrn_orient_matrix_UB_22      0.0013149
_diffrn_orient_matrix_UB_32      -0.0266526
_diffrn_orient_matrix_UB_13      -0.0417246
_diffrn_orient_matrix_UB_23      -0.0235069
_diffrn_orient_matrix_UB_33      0.0644127


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             792
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  0.991

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0803
_diffrn_reflns_av_uneti/neti     0.0344
_diffrn_reflns_number            47204
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.992
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             4794
_reflns_number_gt                3852
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+1.6923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4794
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1367
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.051

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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
N1 N 1.05595(16) 0.18118(7) 0.31772(11) 0.0156(3) Uani 1 1 d . . . . .
C1 C 1.1666(2) 0.13429(9) 0.33997(14) 0.0185(4) Uani 1 1 d . . . . .
H1 H 1.145867 0.089771 0.318364 0.022 Uiso 1 1 calc R U . . .
C2 C 1.3095(2) 0.14929(10) 0.39342(16) 0.0249(4) Uani 1 1 d . . . . .
H2 H 1.386950 0.115671 0.408509 0.030 Uiso 1 1 calc R U . . .
C3 C 1.3381(2) 0.21472(11) 0.42493(18) 0.0322(5) Uani 1 1 d . . . . .
H3 H 1.435646 0.225982 0.462412 0.039 Uiso 1 1 calc R U . . .
C4 C 1.2254(2) 0.26314(10) 0.40185(17) 0.0288(4) Uani 1 1 d . . . . .
H4 H 1.244111 0.307877 0.423081 0.035 Uiso 1 1 calc R U . . .
C5 C 1.0835(2) 0.24529(9) 0.34684(14) 0.0189(4) Uani 1 1 d . . . . .
C6 C 0.9488(2) 0.28689(9) 0.31096(14) 0.0200(4) Uani 1 1 d . . . . .
C7 C 0.9413(3) 0.35615(9) 0.31632(16) 0.0275(4) Uani 1 1 d . . . . .
H7 H 1.026232 0.381155 0.349261 0.033 Uiso 1 1 calc R U . . .
C8 C 0.8063(3) 0.38717(10) 0.27218(17) 0.0334(5) Uani 1 1 d . . . . .
H8 H 0.798120 0.434198 0.274506 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6832(3) 0.35015(10) 0.22465(17) 0.0326(5) Uani 1 1 d . . . . .
H9 H 0.591518 0.372159 0.194288 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6917(2) 0.28109(10) 0.22068(15) 0.0259(4) Uani 1 1 d . . . . .
H10 H 0.605655 0.256483 0.188168 0.031 Uiso 1 1 calc R U . . .
C11 C 0.8257(2) 0.24786(9) 0.26416(13) 0.0180(4) Uani 1 1 d . . . . .
C12 C 0.86624(19) 0.13316(8) 0.15276(13) 0.0147(3) Uani 1 1 d . . . . .
C13 C 0.9927(2) 0.13803(8) 0.08001(13) 0.0170(3) Uani 1 1 d . . . . .
C14 C 0.9889(2) 0.10222(9) -0.01593(14) 0.0208(4) Uani 1 1 d . . . . .
H14 H 1.076936 0.105827 -0.061575 0.025 Uiso 1 1 calc R U . . .
C15 C 0.8616(2) 0.06169(9) -0.04691(14) 0.0218(4) Uani 1 1 d . . . . .
C16 C 0.7325(2) 0.06056(9) 0.01869(14) 0.0208(4) Uani 1 1 d . . . . .
H16 H 0.641568 0.034567 -0.002207 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7304(2) 0.09635(9) 0.11508(13) 0.0180(4) Uani 1 1 d . . . . .
C18 C 1.1364(2) 0.18381(10) 0.09636(15) 0.0245(4) Uani 1 1 d . . . . .
H18A H 1.215610 0.162921 0.145693 0.037 Uiso 1 1 calc R U . . .
H18B H 1.101605 0.226068 0.126712 0.037 Uiso 1 1 calc R U . . .
H18C H 1.184699 0.191948 0.027194 0.037 Uiso 1 1 calc R U . . .
C19 C 0.8610(3) 0.02383(10) -0.15120(15) 0.0326(5) Uani 1 1 d . . . . .
H19A H 0.764239 -0.003660 -0.157839 0.049 Uiso 1 1 calc R U . . .
H19B H 0.956031 -0.004666 -0.152338 0.049 Uiso 1 1 calc R U . . .
H19C H 0.862229 0.055211 -0.211248 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5711(2) 0.09550(11) 0.17044(15) 0.0278(4) Uani 1 1 d . . . . .
H20A H 0.484180 0.086149 0.117460 0.042 Uiso 1 1 calc R U . . .
H20B H 0.552989 0.138839 0.203624 0.042 Uiso 1 1 calc R U . . .
H20C H 0.573535 0.060968 0.225867 0.042 Uiso 1 1 calc R U . . .
C21 C 0.7881(2) 0.13023(9) 0.36969(13) 0.0177(3) Uani 1 1 d . . . . .
H21 H 0.669724 0.134214 0.355525 0.021 Uiso 1 1 calc R U . . .
C22 C 0.8238(2) 0.05529(9) 0.37623(15) 0.0221(4) Uani 1 1 d . . . . .
H22A H 0.804217 0.035195 0.304439 0.026 Uiso 1 1 calc R U . . .
H22B H 0.938376 0.048745 0.397085 0.026 Uiso 1 1 calc R U . . .
C23 C 0.7208(3) 0.01982(10) 0.45703(16) 0.0287(4) Uani 1 1 d . . . . .
H23A H 0.606311 0.023738 0.434154 0.034 Uiso 1 1 calc R U . . .
H23B H 0.748891 -0.027944 0.459429 0.034 Uiso 1 1 calc R U . . .
C24 C 0.7475(3) 0.05015(11) 0.56853(15) 0.0303(5) Uani 1 1 d . . . . .
H24A H 0.858025 0.040173 0.595506 0.036 Uiso 1 1 calc R U . . .
H24B H 0.672409 0.029563 0.618224 0.036 Uiso 1 1 calc R U . . .
C25 C 0.7225(3) 0.12538(11) 0.56772(15) 0.0292(4) Uani 1 1 d . . . . .
H25A H 0.753256 0.143576 0.639364 0.035 Uiso 1 1 calc R U . . .
H25B H 0.607464 0.135168 0.553101 0.035 Uiso 1 1 calc R U . . .
C26 C 0.8222(2) 0.15965(10) 0.48222(14) 0.0236(4) Uani 1 1 d . . . . .
H26A H 0.797173 0.207713 0.480889 0.028 Uiso 1 1 calc R U . . .
H26B H 0.937591 0.154583 0.501886 0.028 Uiso 1 1 calc R U . . .
B1 B 0.8727(2) 0.17008(9) 0.27021(15) 0.0152(4) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
N1 C1 1.342(2) . ?
N1 C5 1.358(2) . ?
N1 B1 1.634(2) . ?
C1 C2 1.377(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.459(2) . ?
C6 C7 1.398(3) . ?
C6 C11 1.403(2) . ?
C7 C8 1.383(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(2) . ?
C10 H10 0.9500 . ?
C11 B1 1.616(3) . ?
C12 C17 1.419(2) . ?
C12 C13 1.422(2) . ?
C12 B1 1.641(2) . ?
C13 C14 1.396(2) . ?
C13 C18 1.521(2) . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(3) . ?
C15 C19 1.507(2) . ?
C16 C17 1.402(2) . ?
C16 H16 0.9500 . ?
C17 C20 1.523(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.539(2) . ?
C21 C22 1.540(2) . ?
C21 B1 1.658(3) . ?
C21 H21 1.0000 . ?
C22 C23 1.528(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.527(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.529(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.542(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 120.34(15) . . ?
C1 N1 B1 127.28(14) . . ?
C5 N1 B1 111.93(14) . . ?
N1 C1 C2 121.46(16) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 118.68(17) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 120.13(17) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 118.76(17) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 120.61(16) . . ?
N1 C5 C6 110.07(15) . . ?
C4 C5 C6 129.31(16) . . ?
C7 C6 C11 123.04(17) . . ?
C7 C6 C5 126.44(17) . . ?
C11 C6 C5 110.46(15) . . ?
C8 C7 C6 117.97(18) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C7 C8 C9 120.46(18) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 120.97(19) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 120.40(19) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C6 117.16(17) . . ?
C10 C11 B1 132.29(16) . . ?
C6 C11 B1 110.54(14) . . ?
C17 C12 C13 115.38(15) . . ?
C17 C12 B1 121.96(14) . . ?
C13 C12 B1 122.61(14) . . ?
C14 C13 C12 121.25(16) . . ?
C14 C13 C18 114.75(15) . . ?
C12 C13 C18 123.93(15) . . ?
C15 C14 C13 122.35(16) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C16 C15 C14 117.02(16) . . ?
C16 C15 C19 121.82(18) . . ?
C14 C15 C19 121.06(18) . . ?
C15 C16 C17 122.46(17) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C12 121.00(16) . . ?
C16 C17 C20 115.06(15) . . ?
C12 C17 C20 123.84(15) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 107.48(14) . . ?
C26 C21 B1 115.24(14) . . ?
C22 C21 B1 115.23(14) . . ?
C26 C21 H21 106.0 . . ?
C22 C21 H21 106.0 . . ?
B1 C21 H21 106.0 . . ?
C23 C22 C21 112.33(15) . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 110.34(16) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C25 112.04(16) . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C26 111.74(16) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C21 C26 C25 111.86(16) . . ?
C21 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C21 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C11 B1 N1 96.12(13) . . ?
C11 B1 C12 113.46(14) . . ?
N1 B1 C12 112.48(13) . . ?
C11 B1 C21 113.21(14) . . ?
N1 B1 C21 102.45(13) . . ?
C12 B1 C21 116.63(14) . . ?

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
C5 N1 C1 C2 0.7(3) . . . . ?
B1 N1 C1 C2 -170.96(16) . . . . ?
N1 C1 C2 C3 0.2(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C1 N1 C5 C4 -1.2(3) . . . . ?
B1 N1 C5 C4 171.63(16) . . . . ?
C1 N1 C5 C6 178.15(15) . . . . ?
B1 N1 C5 C6 -9.02(19) . . . . ?
C3 C4 C5 N1 0.9(3) . . . . ?
C3 C4 C5 C6 -178.35(19) . . . . ?
N1 C5 C6 C7 -172.85(17) . . . . ?
C4 C5 C6 C7 6.4(3) . . . . ?
N1 C5 C6 C11 4.4(2) . . . . ?
C4 C5 C6 C11 -176.36(19) . . . . ?
C11 C6 C7 C8 -0.7(3) . . . . ?
C5 C6 C7 C8 176.20(18) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C6 -0.1(3) . . . . ?
C9 C10 C11 B1 -178.62(18) . . . . ?
C7 C6 C11 C10 0.6(3) . . . . ?
C5 C6 C11 C10 -176.69(16) . . . . ?
C7 C6 C11 B1 179.50(17) . . . . ?
C5 C6 C11 B1 2.2(2) . . . . ?
C17 C12 C13 C14 -7.2(2) . . . . ?
B1 C12 C13 C14 175.32(15) . . . . ?
C17 C12 C13 C18 169.83(16) . . . . ?
B1 C12 C13 C18 -7.6(2) . . . . ?
C12 C13 C14 C15 1.7(3) . . . . ?
C18 C13 C14 C15 -175.62(16) . . . . ?
C13 C14 C15 C16 3.4(3) . . . . ?
C13 C14 C15 C19 179.81(16) . . . . ?
C14 C15 C16 C17 -2.6(3) . . . . ?
C19 C15 C16 C17 -178.97(17) . . . . ?
C15 C16 C17 C12 -3.3(3) . . . . ?
C15 C16 C17 C20 173.33(17) . . . . ?
C13 C12 C17 C16 8.0(2) . . . . ?
B1 C12 C17 C16 -174.54(15) . . . . ?
C13 C12 C17 C20 -168.35(16) . . . . ?
B1 C12 C17 C20 9.1(3) . . . . ?
C26 C21 C22 C23 59.60(19) . . . . ?
B1 C21 C22 C23 -170.42(15) . . . . ?
C21 C22 C23 C24 -58.4(2) . . . . ?
C22 C23 C24 C25 53.5(2) . . . . ?
C23 C24 C25 C26 -52.3(2) . . . . ?
C22 C21 C26 C25 -57.31(19) . . . . ?
B1 C21 C26 C25 172.71(15) . . . . ?
C24 C25 C26 C21 55.1(2) . . . . ?
C10 C11 B1 N1 172.19(18) . . . . ?
C6 C11 B1 N1 -6.43(17) . . . . ?
C10 C11 B1 C12 54.4(3) . . . . ?
C6 C11 B1 C12 -124.19(15) . . . . ?
C10 C11 B1 C21 -81.4(2) . . . . ?
C6 C11 B1 C21 99.94(17) . . . . ?
C1 N1 B1 C11 -178.52(15) . . . . ?
C5 N1 B1 C11 9.27(16) . . . . ?
C1 N1 B1 C12 -60.0(2) . . . . ?
C5 N1 B1 C12 127.81(15) . . . . ?
C1 N1 B1 C21 66.05(19) . . . . ?
C5 N1 B1 C21 -106.16(15) . . . . ?
C17 C12 B1 C11 -96.67(19) . . . . ?
C13 C12 B1 C11 80.61(19) . . . . ?
C17 C12 B1 N1 155.55(15) . . . . ?
C13 C12 B1 N1 -27.2(2) . . . . ?
C17 C12 B1 C21 37.6(2) . . . . ?
C13 C12 B1 C21 -145.12(15) . . . . ?
C26 C21 B1 C11 -56.19(19) . . . . ?
C22 C21 B1 C11 177.72(14) . . . . ?
C26 C21 B1 N1 46.14(18) . . . . ?
C22 C21 B1 N1 -79.96(16) . . . . ?
C26 C21 B1 C12 169.43(14) . . . . ?
C22 C21 B1 C12 43.3(2) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


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

data_MD388
_database_code_depnum_ccdc_archive 'CCDC 2121191'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;CDIFX ISCR CNRS Univ Rennes 
France
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H32 B N'
_chemical_formula_sum            'C27 H32 B N'
_chemical_formula_weight         381.34
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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                   11.5003(11)
_cell_length_b                   10.5542(10)
_cell_length_c                   18.008(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.335(4)
_cell_angle_gamma                90
_cell_volume                     2185.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    2026
_cell_measurement_theta_min      2.2367
_cell_measurement_theta_max      21.7442
_cell_measurement_wavelength     0.710730

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             824
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  0.988

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 CCD-LDI-APEX2
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0468
_diffrn_reflns_av_uneti/neti     0.0740
_diffrn_reflns_number            14353
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.619
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_reflns_number_total             4940
_reflns_number_gt                2888
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+0.9129P] 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         4940
_refine_ls_number_parameters     274
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1703
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.052

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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
N1 N 0.55711(15) 0.44857(16) 0.33018(10) 0.0258(4) Uani 1 1 d . . . . .
C1 C 0.54093(19) 0.3726(2) 0.38893(13) 0.0301(5) Uani 1 1 d . . . . .
H1 H 0.512006 0.407549 0.433783 0.036 Uiso 1 1 calc R U . . .
C2 C 0.5652(2) 0.2457(2) 0.38567(14) 0.0374(6) Uani 1 1 d . . . . .
H2 H 0.553203 0.193286 0.427828 0.045 Uiso 1 1 calc R U . . .
C3 C 0.6075(2) 0.1943(2) 0.32006(15) 0.0414(7) Uani 1 1 d . . . . .
H3 H 0.626086 0.106740 0.317191 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6222(2) 0.2716(2) 0.25940(15) 0.0374(6) Uani 1 1 d . . . . .
H4 H 0.650495 0.237839 0.214084 0.045 Uiso 1 1 calc R U . . .
C5 C 0.59529(19) 0.3991(2) 0.26488(13) 0.0292(5) Uani 1 1 d . . . . .
C6 C 0.60363(19) 0.4987(2) 0.20897(13) 0.0294(5) Uani 1 1 d . . . . .
C7 C 0.6351(2) 0.4824(2) 0.13525(14) 0.0404(7) Uani 1 1 d . . . . .
H7 H 0.658407 0.401787 0.117189 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6316(2) 0.5870(2) 0.08875(14) 0.0436(7) Uani 1 1 d . . . . .
H8 H 0.651712 0.578686 0.037891 0.052 Uiso 1 1 calc R U . . .
C9 C 0.5988(2) 0.7035(2) 0.11670(14) 0.0390(6) Uani 1 1 d . . . . .
H9 H 0.596122 0.774582 0.084385 0.047 Uiso 1 1 calc R U . . .
C10 C 0.5698(2) 0.7191(2) 0.19071(13) 0.0323(6) Uani 1 1 d . . . . .
H10 H 0.549144 0.800669 0.208652 0.039 Uiso 1 1 calc R U . . .
C11 C 0.57068(18) 0.6159(2) 0.23898(13) 0.0268(5) Uani 1 1 d . . . . .
C12 C 0.61048(18) 0.67771(19) 0.38601(12) 0.0236(5) Uani 1 1 d . . . . .
C13 C 0.57660(18) 0.7983(2) 0.41377(12) 0.0266(5) Uani 1 1 d . . . . .
C14 C 0.63456(19) 0.8543(2) 0.47310(12) 0.0310(5) Uani 1 1 d . . . . .
H14 H 0.607875 0.934074 0.490543 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7291(2) 0.7995(2) 0.50790(13) 0.0331(6) Uani 1 1 d . . . . .
C16 C 0.7713(2) 0.6898(2) 0.47557(13) 0.0322(6) Uani 1 1 d . . . . .
H16 H 0.840430 0.653118 0.495153 0.039 Uiso 1 1 calc R U . . .
C17 C 0.71652(19) 0.6307(2) 0.41534(13) 0.0282(5) Uani 1 1 d . . . . .
C18 C 0.4805(2) 0.8760(2) 0.37865(14) 0.0350(6) Uani 1 1 d . . . . .
H18A H 0.405031 0.845873 0.396456 0.052 Uiso 1 1 calc R U . . .
H18B H 0.483679 0.867312 0.324521 0.052 Uiso 1 1 calc R U . . .
H18C H 0.490440 0.965331 0.392212 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7867(3) 0.8589(3) 0.57463(16) 0.0540(8) Uani 1 1 d . . . . .
H19A H 0.748419 0.939488 0.586053 0.081 Uiso 1 1 calc R U . . .
H19B H 0.868969 0.874197 0.563995 0.081 Uiso 1 1 calc R U . . .
H19C H 0.780125 0.801710 0.617269 0.081 Uiso 1 1 calc R U . . .
C20 C 0.7821(2) 0.5205(2) 0.38192(16) 0.0397(6) Uani 1 1 d . . . . .
H20A H 0.751067 0.440792 0.401533 0.060 Uiso 1 1 calc R U . . .
H20B H 0.864736 0.527403 0.394789 0.060 Uiso 1 1 calc R U . . .
H20C H 0.772847 0.521793 0.327788 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3878(7) 0.6151(17) 0.3301(7) 0.0314(4) Uani 0.394(3) 1 d D U P A 1
H21 H 0.366575 0.700979 0.310862 0.038 Uiso 0.394(3) 1 calc R U P A 1
C22 C 0.3283(6) 0.5156(9) 0.2793(5) 0.0314(4) Uani 0.394(3) 1 d D U P A 1
H22A H 0.372742 0.510485 0.232477 0.038 Uiso 0.394(3) 1 calc R U P A 1
H22B H 0.334233 0.431911 0.303878 0.038 Uiso 0.394(3) 1 calc R U P A 1
C23 C 0.2013(6) 0.5388(7) 0.2597(3) 0.0314(4) Uani 0.394(3) 1 d D U P A 1
H23A H 0.198002 0.612461 0.225727 0.038 Uiso 0.394(3) 1 calc R U P A 1
H23B H 0.173044 0.464378 0.231440 0.038 Uiso 0.394(3) 1 calc R U P A 1
C24 C 0.1184(5) 0.5624(6) 0.3206(3) 0.0314(4) Uani 0.394(3) 1 d D U P A 1
H24A H 0.118578 0.486999 0.353359 0.038 Uiso 0.394(3) 1 calc R U P A 1
H24B H 0.039598 0.569156 0.298583 0.038 Uiso 0.394(3) 1 calc R U P A 1
C25 C 0.1383(5) 0.6776(5) 0.3686(3) 0.0314(4) Uani 0.394(3) 1 d D U P A 1
H25A H 0.156698 0.749036 0.335089 0.038 Uiso 0.394(3) 1 calc R U P A 1
H25B H 0.063342 0.698053 0.392627 0.038 Uiso 0.394(3) 1 calc R U P A 1
C26 C 0.2270(7) 0.6759(8) 0.4268(4) 0.0314(4) Uani 0.394(3) 1 d D U P A 1
H26A H 0.192060 0.637923 0.471725 0.038 Uiso 0.394(3) 1 calc R U P A 1
H26B H 0.246593 0.764876 0.439069 0.038 Uiso 0.394(3) 1 calc R U P A 1
C27 C 0.3418(8) 0.6050(16) 0.4109(6) 0.0314(4) Uani 0.394(3) 1 d D U P A 1
H27A H 0.330476 0.514280 0.422717 0.038 Uiso 0.394(3) 1 calc R U P A 1
H27B H 0.402492 0.637965 0.444978 0.038 Uiso 0.394(3) 1 calc R U P A 1
C21B C 0.3872(7) 0.6128(14) 0.3327(5) 0.0314(4) Uani 0.334(3) 1 d D U P A 2
H21B H 0.369393 0.703736 0.321933 0.038 Uiso 0.334(3) 1 calc R U P A 2
C22B C 0.3148(6) 0.5366(9) 0.2751(5) 0.0314(4) Uani 0.334(3) 1 d D U P A 2
H22C H 0.349025 0.550198 0.225384 0.038 Uiso 0.334(3) 1 calc R U P A 2
H22D H 0.322497 0.445337 0.286849 0.038 Uiso 0.334(3) 1 calc R U P A 2
C23B C 0.1858(5) 0.5690(8) 0.2709(3) 0.0314(4) Uani 0.334(3) 1 d D U P A 2
H23C H 0.179152 0.661641 0.263342 0.038 Uiso 0.334(3) 1 calc R U P A 2
H23D H 0.153462 0.527792 0.225902 0.038 Uiso 0.334(3) 1 calc R U P A 2
C24B C 0.1107(6) 0.5347(7) 0.3340(4) 0.0314(4) Uani 0.334(3) 1 d D U P A 2
H24C H 0.128363 0.445755 0.347423 0.038 Uiso 0.334(3) 1 calc R U P A 2
H24D H 0.029170 0.536585 0.315992 0.038 Uiso 0.334(3) 1 calc R U P A 2
C25B C 0.1165(5) 0.6120(7) 0.4040(4) 0.0314(4) Uani 0.334(3) 1 d D U P A 2
H25C H 0.066567 0.687267 0.396198 0.038 Uiso 0.334(3) 1 calc R U P A 2
H25D H 0.079783 0.561091 0.443652 0.038 Uiso 0.334(3) 1 calc R U P A 2
C26B C 0.2271(6) 0.6574(9) 0.4334(5) 0.0314(4) Uani 0.334(3) 1 d D U P A 2
H26C H 0.221624 0.656259 0.488250 0.038 Uiso 0.334(3) 1 calc R U P A 2
H26D H 0.235060 0.747228 0.418385 0.038 Uiso 0.334(3) 1 calc R U P A 2
C27B C 0.3408(7) 0.5893(14) 0.4123(5) 0.0314(4) Uani 0.334(3) 1 d D U P A 2
H27C H 0.328758 0.497076 0.418561 0.038 Uiso 0.334(3) 1 calc R U P A 2
H27D H 0.401954 0.615287 0.448122 0.038 Uiso 0.334(3) 1 calc R U P A 2
C21C C 0.3875(8) 0.6075(14) 0.3297(7) 0.0314(4) Uani 0.272(3) 1 d D U P A 3
H21C H 0.364056 0.685549 0.301909 0.038 Uiso 0.272(3) 1 calc R U P A 3
C22C C 0.3301(7) 0.4951(11) 0.2878(6) 0.0314(4) Uani 0.272(3) 1 d D U P A 3
H22E H 0.367338 0.487841 0.238519 0.038 Uiso 0.272(3) 1 calc R U P A 3
H22F H 0.347908 0.416411 0.315483 0.038 Uiso 0.272(3) 1 calc R U P A 3
C23C C 0.1995(7) 0.5017(9) 0.2759(4) 0.0314(4) Uani 0.272(3) 1 d D U P A 3
H23E H 0.183535 0.573332 0.241873 0.038 Uiso 0.272(3) 1 calc R U P A 3
H23F H 0.175519 0.423373 0.249737 0.038 Uiso 0.272(3) 1 calc R U P A 3
C24C C 0.1232(7) 0.5165(8) 0.3409(5) 0.0314(4) Uani 0.272(3) 1 d D U P A 3
H24E H 0.147908 0.453734 0.378624 0.038 Uiso 0.272(3) 1 calc R U P A 3
H24F H 0.043270 0.493492 0.325209 0.038 Uiso 0.272(3) 1 calc R U P A 3
C25C C 0.1174(6) 0.6440(8) 0.3783(5) 0.0314(4) Uani 0.272(3) 1 d D U P A 3
H25E H 0.089305 0.705614 0.340853 0.038 Uiso 0.272(3) 1 calc R U P A 3
H25F H 0.056852 0.638552 0.417046 0.038 Uiso 0.272(3) 1 calc R U P A 3
C26C C 0.2208(7) 0.6982(9) 0.4130(5) 0.0314(4) Uani 0.272(3) 1 d D U P A 3
H26E H 0.203492 0.712845 0.466118 0.038 Uiso 0.272(3) 1 calc R U P A 3
H26F H 0.234722 0.782174 0.390194 0.038 Uiso 0.272(3) 1 calc R U P A 3
C27C C 0.3352(8) 0.6215(14) 0.4086(6) 0.0314(4) Uani 0.272(3) 1 d D U P A 3
H27E H 0.320864 0.535708 0.428784 0.038 Uiso 0.272(3) 1 calc R U P A 3
H27F H 0.393857 0.662735 0.440993 0.038 Uiso 0.272(3) 1 calc R U P A 3
B1 B 0.5310(2) 0.6005(2) 0.32439(14) 0.0251(6) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
N1 C1 1.342(3) . ?
N1 C5 1.362(3) . ?
N1 B1 1.634(3) . ?
C1 C2 1.369(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.459(3) . ?
C6 C7 1.389(3) . ?
C6 C11 1.403(3) . ?
C7 C8 1.386(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(3) . ?
C10 H10 0.9500 . ?
C11 B1 1.615(3) . ?
C12 C17 1.416(3) . ?
C12 C13 1.423(3) . ?
C12 B1 1.649(3) . ?
C13 C14 1.388(3) . ?
C13 C18 1.512(3) . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 C19 1.505(3) . ?
C16 C17 1.398(3) . ?
C16 H16 0.9500 . ?
C17 C20 1.513(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.550(4) . ?
C21 C27 1.553(4) . ?
C21 B1 1.658(9) . ?
C21 H21 1.0000 . ?
C22 C23 1.520(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.479(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.508(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.458(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.547(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C21B C22B 1.551(4) . ?
C21B C27B 1.553(4) . ?
C21B B1 1.666(9) . ?
C21B H21B 1.0000 . ?
C22B C23B 1.524(5) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.476(4) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.504(5) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.455(5) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.542(4) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C21C C22C 1.551(5) . ?
C21C C27C 1.553(4) . ?
C21C B1 1.655(9) . ?
C21C H21C 1.0000 . ?
C22C C23C 1.518(5) . ?
C22C H22E 0.9900 . ?
C22C H22F 0.9900 . ?
C23C C24C 1.474(5) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C24C C25C 1.507(5) . ?
C24C H24E 0.9900 . ?
C24C H24F 0.9900 . ?
C25C C26C 1.457(5) . ?
C25C H25E 0.9900 . ?
C25C H25F 0.9900 . ?
C26C C27C 1.548(4) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
C27C H27E 0.9900 . ?
C27C H27F 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 119.93(19) . . ?
C1 N1 B1 127.63(18) . . ?
C5 N1 B1 112.39(17) . . ?
N1 C1 C2 121.5(2) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.5(2) . . ?
N1 C5 C6 110.05(18) . . ?
C4 C5 C6 129.5(2) . . ?
C7 C6 C11 123.4(2) . . ?
C7 C6 C5 126.1(2) . . ?
C11 C6 C5 110.50(18) . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 121.6(2) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C6 116.7(2) . . ?
C10 C11 B1 132.17(19) . . ?
C6 C11 B1 110.91(18) . . ?
C17 C12 C13 114.8(2) . . ?
C17 C12 B1 123.41(18) . . ?
C13 C12 B1 121.79(19) . . ?
C14 C13 C12 121.3(2) . . ?
C14 C13 C18 115.9(2) . . ?
C12 C13 C18 122.6(2) . . ?
C15 C14 C13 123.0(2) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C14 C15 C16 115.9(2) . . ?
C14 C15 C19 122.0(2) . . ?
C16 C15 C19 122.0(2) . . ?
C15 C16 C17 122.8(2) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C12 121.1(2) . . ?
C16 C17 C20 115.3(2) . . ?
C12 C17 C20 123.4(2) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C27 110.8(4) . . ?
C22 C21 B1 109.6(8) . . ?
C27 C21 B1 113.3(9) . . ?
C22 C21 H21 107.7 . . ?
C27 C21 H21 107.7 . . ?
B1 C21 H21 107.7 . . ?
C23 C22 C21 116.6(4) . . ?
C23 C22 H22A 108.1 . . ?
C21 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
C21 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C24 C23 C22 118.5(4) . . ?
C24 C23 H23A 107.7 . . ?
C22 C23 H23A 107.7 . . ?
C24 C23 H23B 107.7 . . ?
C22 C23 H23B 107.7 . . ?
H23A C23 H23B 107.1 . . ?
C23 C24 C25 117.7(4) . . ?
C23 C24 H24A 107.9 . . ?
C25 C24 H24A 107.9 . . ?
C23 C24 H24B 107.9 . . ?
C25 C24 H24B 107.9 . . ?
H24A C24 H24B 107.2 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25A 107.2 . . ?
C24 C25 H25A 107.2 . . ?
C26 C25 H25B 107.2 . . ?
C24 C25 H25B 107.2 . . ?
H25A C25 H25B 106.9 . . ?
C25 C26 C27 117.8(4) . . ?
C25 C26 H26A 107.8 . . ?
C27 C26 H26A 107.8 . . ?
C25 C26 H26B 107.8 . . ?
C27 C26 H26B 107.8 . . ?
H26A C26 H26B 107.2 . . ?
C26 C27 C21 115.9(4) . . ?
C26 C27 H27A 108.3 . . ?
C21 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
C21 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C22B C21B C27B 110.4(4) . . ?
C22B C21B B1 115.4(6) . . ?
C27B C21B B1 114.6(7) . . ?
C22B C21B H21B 105.1 . . ?
C27B C21B H21B 105.1 . . ?
B1 C21B H21B 105.1 . . ?
C23B C22B C21B 115.8(4) . . ?
C23B C22B H22C 108.3 . . ?
C21B C22B H22C 108.3 . . ?
C23B C22B H22D 108.3 . . ?
C21B C22B H22D 108.3 . . ?
H22C C22B H22D 107.4 . . ?
C24B C23B C22B 118.7(5) . . ?
C24B C23B H23C 107.6 . . ?
C22B C23B H23C 107.6 . . ?
C24B C23B H23D 107.6 . . ?
C22B C23B H23D 107.6 . . ?
H23C C23B H23D 107.1 . . ?
C23B C24B C25B 119.3(4) . . ?
C23B C24B H24C 107.5 . . ?
C25B C24B H24C 107.5 . . ?
C23B C24B H24D 107.5 . . ?
C25B C24B H24D 107.5 . . ?
H24C C24B H24D 107.0 . . ?
C26B C25B C24B 121.2(4) . . ?
C26B C25B H25C 107.0 . . ?
C24B C25B H25C 107.0 . . ?
C26B C25B H25D 107.0 . . ?
C24B C25B H25D 107.0 . . ?
H25C C25B H25D 106.8 . . ?
C25B C26B C27B 119.8(5) . . ?
C25B C26B H26C 107.4 . . ?
C27B C26B H26C 107.4 . . ?
C25B C26B H26D 107.4 . . ?
C27B C26B H26D 107.4 . . ?
H26C C26B H26D 106.9 . . ?
C26B C27B C21B 116.7(5) . . ?
C26B C27B H27C 108.1 . . ?
C21B C27B H27C 108.1 . . ?
C26B C27B H27D 108.1 . . ?
C21B C27B H27D 108.1 . . ?
H27C C27B H27D 107.3 . . ?
C22C C21C C27C 110.6(4) . . ?
C22C C21C B1 111.1(7) . . ?
C27C C21C B1 116.6(8) . . ?
C22C C21C H21C 105.9 . . ?
C27C C21C H21C 105.9 . . ?
B1 C21C H21C 105.9 . . ?
C23C C22C C21C 116.8(5) . . ?
C23C C22C H22E 108.1 . . ?
C21C C22C H22E 108.1 . . ?
C23C C22C H22F 108.1 . . ?
C21C C22C H22F 108.1 . . ?
H22E C22C H22F 107.3 . . ?
C24C C23C C22C 119.1(5) . . ?
C24C C23C H23E 107.5 . . ?
C22C C23C H23E 107.5 . . ?
C24C C23C H23F 107.5 . . ?
C22C C23C H23F 107.5 . . ?
H23E C23C H23F 107.0 . . ?
C23C C24C C25C 118.5(5) . . ?
C23C C24C H24E 107.7 . . ?
C25C C24C H24E 107.7 . . ?
C23C C24C H24F 107.7 . . ?
C25C C24C H24F 107.7 . . ?
H24E C24C H24F 107.1 . . ?
C26C C25C C24C 120.3(5) . . ?
C26C C25C H25E 107.2 . . ?
C24C C25C H25E 107.2 . . ?
C26C C25C H25F 107.2 . . ?
C24C C25C H25F 107.2 . . ?
H25E C25C H25F 106.9 . . ?
C25C C26C C27C 117.7(5) . . ?
C25C C26C H26E 107.9 . . ?
C27C C26C H26E 107.9 . . ?
C25C C26C H26F 107.9 . . ?
C27C C26C H26F 107.9 . . ?
H26E C26C H26F 107.2 . . ?
C26C C27C C21C 115.5(5) . . ?
C26C C27C H27E 108.4 . . ?
C21C C27C H27E 108.4 . . ?
C26C C27C H27F 108.4 . . ?
C21C C27C H27F 108.4 . . ?
H27E C27C H27F 107.5 . . ?
C11 B1 N1 96.11(16) . . ?
C11 B1 C12 115.62(17) . . ?
N1 B1 C12 109.94(18) . . ?
C11 B1 C21C 109.7(5) . . ?
N1 B1 C21C 102.9(5) . . ?
C12 B1 C21C 119.2(4) . . ?
C11 B1 C21 109.7(5) . . ?
N1 B1 C21 105.7(6) . . ?
C12 B1 C21 117.3(4) . . ?
C11 B1 C21B 111.3(4) . . ?
N1 B1 C21B 104.7(5) . . ?
C12 B1 C21B 116.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.9(3) . . . . ?
B1 N1 C1 C2 179.1(2) . . . . ?
N1 C1 C2 C3 0.0(4) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C1 N1 C5 C4 -2.6(3) . . . . ?
B1 N1 C5 C4 179.8(2) . . . . ?
C1 N1 C5 C6 178.7(2) . . . . ?
B1 N1 C5 C6 1.1(3) . . . . ?
C3 C4 C5 N1 1.5(4) . . . . ?
C3 C4 C5 C6 179.9(2) . . . . ?
N1 C5 C6 C7 -177.3(2) . . . . ?
C4 C5 C6 C7 4.1(4) . . . . ?
N1 C5 C6 C11 0.4(3) . . . . ?
C4 C5 C6 C11 -178.2(2) . . . . ?
C11 C6 C7 C8 -1.2(4) . . . . ?
C5 C6 C7 C8 176.2(2) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C8 C9 C10 C11 -1.3(4) . . . . ?
C9 C10 C11 C6 0.9(3) . . . . ?
C9 C10 C11 B1 -173.7(2) . . . . ?
C7 C6 C11 C10 0.4(3) . . . . ?
C5 C6 C11 C10 -177.4(2) . . . . ?
C7 C6 C11 B1 176.1(2) . . . . ?
C5 C6 C11 B1 -1.7(3) . . . . ?
C17 C12 C13 C14 -9.5(3) . . . . ?
B1 C12 C13 C14 170.57(19) . . . . ?
C17 C12 C13 C18 167.32(19) . . . . ?
B1 C12 C13 C18 -12.6(3) . . . . ?
C12 C13 C14 C15 1.4(3) . . . . ?
C18 C13 C14 C15 -175.6(2) . . . . ?
C13 C14 C15 C16 6.2(3) . . . . ?
C13 C14 C15 C19 -176.8(2) . . . . ?
C14 C15 C16 C17 -5.5(3) . . . . ?
C19 C15 C16 C17 177.5(2) . . . . ?
C15 C16 C17 C12 -2.9(3) . . . . ?
C15 C16 C17 C20 173.4(2) . . . . ?
C13 C12 C17 C16 10.1(3) . . . . ?
B1 C12 C17 C16 -169.89(19) . . . . ?
C13 C12 C17 C20 -165.89(19) . . . . ?
B1 C12 C17 C20 14.1(3) . . . . ?
C27 C21 C22 C23 71.7(9) . . . . ?
B1 C21 C22 C23 -162.6(9) . . . . ?
C21 C22 C23 C24 -52.2(8) . . . . ?
C22 C23 C24 C25 61.9(8) . . . . ?
C23 C24 C25 C26 -78.3(8) . . . . ?
C24 C25 C26 C27 37.5(12) . . . . ?
C25 C26 C27 C21 36.9(11) . . . . ?
C22 C21 C27 C26 -83.8(7) . . . . ?
B1 C21 C27 C26 152.6(13) . . . . ?
C27B C21B C22B C23B 60.9(9) . . . . ?
B1 C21B C22B C23B -167.1(9) . . . . ?
C21B C22B C23B C24B -69.1(8) . . . . ?
C22B C23B C24B C25B 75.3(9) . . . . ?
C23B C24B C25B C26B -40.4(11) . . . . ?
C24B C25B C26B C27B -22.8(12) . . . . ?
C25B C26B C27B C21B 74.8(10) . . . . ?
C22B C21B C27B C26B -75.9(8) . . . . ?
B1 C21B C27B C26B 151.7(10) . . . . ?
C27C C21C C22C C23C 59.6(10) . . . . ?
B1 C21C C22C C23C -169.3(9) . . . . ?
C21C C22C C23C C24C -56.2(10) . . . . ?
C22C C23C C24C C25C 74.2(10) . . . . ?
C23C C24C C25C C26C -62.7(12) . . . . ?
C24C C25C C26C C27C 1.0(13) . . . . ?
C25C C26C C27C C21C 67.1(12) . . . . ?
C22C C21C C27C C26C -84.2(8) . . . . ?
B1 C21C C27C C26C 147.7(12) . . . . ?
C10 C11 B1 N1 176.9(2) . . . . ?
C6 C11 B1 N1 2.1(2) . . . . ?
C10 C11 B1 C12 -67.6(3) . . . . ?
C6 C11 B1 C12 117.6(2) . . . . ?
C10 C11 B1 C21C 70.8(6) . . . . ?
C6 C11 B1 C21C -104.0(5) . . . . ?
C10 C11 B1 C21 67.8(7) . . . . ?
C6 C11 B1 C21 -107.0(7) . . . . ?
C10 C11 B1 C21B 68.5(6) . . . . ?
C6 C11 B1 C21B -106.3(6) . . . . ?
C1 N1 B1 C11 -179.2(2) . . . . ?
C5 N1 B1 C11 -1.9(2) . . . . ?
C1 N1 B1 C12 60.7(3) . . . . ?
C5 N1 B1 C12 -121.98(19) . . . . ?
C1 N1 B1 C21C -67.3(5) . . . . ?
C5 N1 B1 C21C 110.0(5) . . . . ?
C1 N1 B1 C21 -66.8(5) . . . . ?
C5 N1 B1 C21 110.5(5) . . . . ?
C1 N1 B1 C21B -65.3(4) . . . . ?
C5 N1 B1 C21B 112.1(4) . . . . ?
C17 C12 B1 C11 -82.7(2) . . . . ?
C13 C12 B1 C11 97.2(2) . . . . ?
C17 C12 B1 N1 24.7(3) . . . . ?
C13 C12 B1 N1 -155.34(17) . . . . ?
C17 C12 B1 C21C 143.1(7) . . . . ?
C13 C12 B1 C21C -37.0(7) . . . . ?
C17 C12 B1 C21 145.4(7) . . . . ?
C13 C12 B1 C21 -34.7(8) . . . . ?
C17 C12 B1 C21B 143.6(6) . . . . ?
C13 C12 B1 C21B -36.5(6) . . . . ?
C22C C21C B1 C11 63.9(9) . . . . ?
C27C C21C B1 C11 -168.1(6) . . . . ?
C22C C21C B1 N1 -37.5(9) . . . . ?
C27C C21C B1 N1 90.5(7) . . . . ?
C22C C21C B1 C12 -159.4(6) . . . . ?
C27C C21C B1 C12 -31.5(9) . . . . ?
C22 C21 B1 C11 57.2(10) . . . . ?
C27 C21 B1 C11 -178.5(5) . . . . ?
C22 C21 B1 N1 -45.4(9) . . . . ?
C27 C21 B1 N1 78.9(6) . . . . ?
C22 C21 B1 C12 -168.3(6) . . . . ?
C27 C21 B1 C12 -44.0(9) . . . . ?
C22B C21B B1 C11 45.8(10) . . . . ?
C27B C21B B1 C11 175.7(5) . . . . ?
C22B C21B B1 N1 -56.9(9) . . . . ?
C27B C21B B1 N1 73.0(6) . . . . ?
C22B C21B B1 C12 -178.6(6) . . . . ?
C27B C21B B1 C12 -48.7(8) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 4 (MD388)                                     #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################



################################################################################
#                                                                              #
#                            END OF GLOBAL CIF FILE                            #
#                                                                              #
################################################################################

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

data_MD117
_database_code_depnum_ccdc_archive 'CCDC 2121189'
loop_
_audit_author_name
_audit_author_address
'Marie CORDIER'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 22 juillet 2019                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H28 B N'
_chemical_formula_sum            'C25 H28 B N'
_chemical_formula_weight         353.29
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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                   8.4771(14)
_cell_length_b                   20.873(3)
_cell_length_c                   11.7953(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.067(5)
_cell_angle_gamma                90
_cell_volume                     2081.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9646
_cell_measurement_theta_min      2.6006
_cell_measurement_theta_max      27.4834
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0378974
_diffrn_orient_matrix_UB_21      -0.1022402
_diffrn_orient_matrix_UB_31      0.0459876
_diffrn_orient_matrix_UB_12      0.0450657
_diffrn_orient_matrix_UB_22      -0.0114378
_diffrn_orient_matrix_UB_32      0.0117089
_diffrn_orient_matrix_UB_13      -0.0119784
_diffrn_orient_matrix_UB_23      0.0323693
_diffrn_orient_matrix_UB_33      0.0777230


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             760
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_T_max  0.983

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        3                                        #
# Total number of frames [*] :      456                                        #
# Total length of scans  [*] :   456.00 (deg.)                                 #
# Rotation speed         [*] :    20.00 sec./deg.                              #
# Total exposition time  [*] :      2 h  32.0 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#   Scan   Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#                                                                              #
#  1 Phi      20.0   1.00     34.0     360   0.27 270.94 360.00  23.00 150.00  #
#  2 Omega    20.0   1.00     34.0      96   0.27   3.16   0.00 315.50 150.00  #
#  3 Fast      5.0   1.00     34.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0364
_diffrn_reflns_av_r_equivalents  0.0662
_diffrn_reflns_number            38965
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.865
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             4770
_reflns_number_gt                3584
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0968P)²+0.5751P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018_3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.024(4)
_refine_ls_number_reflns         4770
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1557
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.038

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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
N1 N 1.03420(14) 0.17130(6) 0.10539(10) 0.0374(3) Uani 1 1 d . . . . .
C1 C 0.83317(18) 0.12514(7) -0.06395(12) 0.0361(3) Uani 1 1 d . . . . .
C2 C 0.9553(2) 0.12485(8) -0.14077(13) 0.0427(4) Uani 1 1 d . . . . .
C3 C 0.9429(2) 0.08565(9) -0.23740(14) 0.0531(5) Uani 1 1 d . . . . .
H3 H 1.028320 0.085049 -0.285352 0.064 Uiso 1 1 calc R U . . .
C4 C 0.8138(3) 0.04818(8) -0.26606(14) 0.0558(5) Uani 1 1 d . . . . .
C5 C 0.6886(2) 0.05278(9) -0.19819(15) 0.0536(5) Uani 1 1 d . . . . .
H5 H 0.594943 0.029286 -0.218669 0.064 Uiso 1 1 calc R U . . .
C6 C 0.6942(2) 0.09072(8) -0.10022(14) 0.0446(4) Uani 1 1 d . . . . .
C7 C 1.0971(2) 0.16885(10) -0.13038(17) 0.0610(5) Uani 1 1 d . . . . .
H7A H 1.179651 0.149860 -0.078480 0.091 Uiso 1 1 calc R U . . .
H7B H 1.065848 0.210426 -0.100560 0.091 Uiso 1 1 calc R U . . .
H7C H 1.137895 0.174804 -0.205362 0.091 Uiso 1 1 calc R U . . .
C8 C 0.8042(4) 0.00607(11) -0.37097(17) 0.0867(8) Uani 1 1 d . . . . .
H8A H 0.883411 0.020010 -0.422334 0.130 Uiso 1 1 calc R U . . .
H8B H 0.698456 0.009505 -0.409805 0.130 Uiso 1 1 calc R U . . .
H8C H 0.824575 -0.038556 -0.348602 0.130 Uiso 1 1 calc R U . . .
C9 C 0.5388(2) 0.09523(12) -0.04391(19) 0.0674(6) Uani 1 1 d . . . . .
H9A H 0.452552 0.079805 -0.096623 0.101 Uiso 1 1 calc R U . . .
H9B H 0.519011 0.139926 -0.023815 0.101 Uiso 1 1 calc R U . . .
H9C H 0.544655 0.068866 0.025006 0.101 Uiso 1 1 calc R U . . .
C10 C 1.1382(2) 0.12401(9) 0.13020(15) 0.0488(4) Uani 1 1 d . . . . .
H10 H 1.110717 0.081161 0.110153 0.059 Uiso 1 1 calc R U . . .
C11 C 1.2841(2) 0.13664(12) 0.18422(18) 0.0643(6) Uani 1 1 d . . . . .
H11 H 1.356778 0.102795 0.201558 0.077 Uiso 1 1 calc R U . . .
C12 C 1.3238(2) 0.19905(13) 0.2130(2) 0.0740(7) Uani 1 1 d . . . . .
H12 H 1.423904 0.208286 0.250768 0.089 Uiso 1 1 calc R U . . .
C13 C 1.2189(2) 0.24748(11) 0.18701(18) 0.0628(5) Uani 1 1 d . . . . .
H13 H 1.245625 0.290535 0.206089 0.075 Uiso 1 1 calc R U . . .
C14 C 1.07254(19) 0.23293(8) 0.13231(13) 0.0433(4) Uani 1 1 d . . . . .
C15 C 0.9428(2) 0.27560(8) 0.09549(13) 0.0428(4) Uani 1 1 d . . . . .
C16 C 0.9404(3) 0.34221(9) 0.10468(17) 0.0593(5) Uani 1 1 d . . . . .
H16 H 1.029107 0.364842 0.138157 0.071 Uiso 1 1 calc R U . . .
C17 C 0.8063(3) 0.37438(9) 0.06404(18) 0.0693(6) Uani 1 1 d . . . . .
H17 H 0.801968 0.419747 0.069530 0.083 Uiso 1 1 calc R U . . .
C18 C 0.6790(3) 0.34138(10) 0.01577(18) 0.0663(6) Uani 1 1 d . . . . .
H18 H 0.587466 0.364278 -0.012032 0.080 Uiso 1 1 calc R U . . .
C19 C 0.6814(2) 0.27508(9) 0.00670(14) 0.0501(4) Uani 1 1 d . . . . .
H19 H 0.591767 0.253146 -0.027075 0.060 Uiso 1 1 calc R U . . .
C20 C 0.81442(18) 0.24056(7) 0.04685(12) 0.0374(3) Uani 1 1 d . . . . .
C21 C 0.76200(18) 0.13508(7) 0.16541(13) 0.0396(4) Uani 1 1 d . . . . .
H21 H 0.645950 0.141098 0.147130 0.047 Uiso 1 1 calc R U . . .
C22 C 0.7997(2) 0.16747(9) 0.28137(14) 0.0520(4) Uani 1 1 d . . . . .
H22A H 0.915428 0.171104 0.298369 0.062 Uiso 1 1 calc R U . . .
H22B H 0.752563 0.210842 0.282403 0.062 Uiso 1 1 calc R U . . .
C23 C 0.7269(3) 0.12398(12) 0.36707(16) 0.0676(6) Uani 1 1 d . . . . .
H23A H 0.790199 0.124874 0.440877 0.081 Uiso 1 1 calc R U . . .
H23B H 0.617542 0.137666 0.379265 0.081 Uiso 1 1 calc R U . . .
C24 C 0.7275(3) 0.05751(12) 0.3156(2) 0.0807(7) Uani 1 1 d . . . . .
H24A H 0.619809 0.038936 0.312059 0.097 Uiso 1 1 calc R U . . .
H24B H 0.799369 0.029046 0.362333 0.097 Uiso 1 1 calc R U . . .
C25 C 0.7844(2) 0.06420(9) 0.19594(18) 0.0576(5) Uani 1 1 d . . . . .
H25A H 0.720902 0.036783 0.141507 0.069 Uiso 1 1 calc R U . . .
H25B H 0.897006 0.051803 0.195034 0.069 Uiso 1 1 calc R U . . .
B1 B 0.84972(19) 0.16472(8) 0.05645(14) 0.0339(4) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
N1 C10 1.342(2) . ?
N1 C14 1.359(2) . ?
N1 B1 1.634(2) . ?
C1 C6 1.419(2) . ?
C1 C2 1.423(2) . ?
C1 B1 1.640(2) . ?
C2 C3 1.401(2) . ?
C2 C7 1.511(3) . ?
C3 C4 1.368(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(3) . ?
C4 C8 1.515(2) . ?
C5 C6 1.399(2) . ?
C5 H5 0.9500 . ?
C6 C9 1.520(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.367(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.457(2) . ?
C15 C16 1.395(2) . ?
C15 C20 1.400(2) . ?
C16 C17 1.377(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(2) . ?
C19 H19 0.9500 . ?
C20 B1 1.613(2) . ?
C21 C25 1.531(2) . ?
C21 C22 1.539(2) . ?
C21 B1 1.650(2) . ?
C21 H21 1.0000 . ?
C22 C23 1.522(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.514(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.530(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 N1 C14 120.18(14) . . ?
C10 N1 B1 127.80(13) . . ?
C14 N1 B1 111.67(12) . . ?
C6 C1 C2 115.56(14) . . ?
C6 C1 B1 122.28(13) . . ?
C2 C1 B1 122.13(13) . . ?
C3 C2 C1 120.29(16) . . ?
C3 C2 C7 115.75(16) . . ?
C1 C2 C7 123.80(15) . . ?
C4 C3 C2 123.19(17) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 116.90(16) . . ?
C3 C4 C8 121.9(2) . . ?
C5 C4 C8 121.1(2) . . ?
C4 C5 C6 122.51(18) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 120.95(16) . . ?
C5 C6 C9 114.61(16) . . ?
C1 C6 C9 124.29(15) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 121.02(18) . . ?
N1 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 119.31(19) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 119.94(18) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.2(2) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
N1 C14 C13 120.38(17) . . ?
N1 C14 C15 110.25(13) . . ?
C13 C14 C15 129.37(17) . . ?
C16 C15 C20 122.48(17) . . ?
C16 C15 C14 126.96(16) . . ?
C20 C15 C14 110.56(14) . . ?
C17 C16 C15 118.39(19) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C18 C17 C16 120.40(18) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 121.23(19) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 120.35(19) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 117.15(15) . . ?
C19 C20 B1 132.31(15) . . ?
C15 C20 B1 110.41(13) . . ?
C25 C21 C22 101.60(14) . . ?
C25 C21 B1 119.36(13) . . ?
C22 C21 B1 116.79(13) . . ?
C25 C21 H21 106.0 . . ?
C22 C21 H21 106.0 . . ?
B1 C21 H21 106.0 . . ?
C23 C22 C21 105.05(15) . . ?
C23 C22 H22A 110.7 . . ?
C21 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
C24 C23 C22 105.50(16) . . ?
C24 C23 H23A 110.6 . . ?
C22 C23 H23A 110.6 . . ?
C24 C23 H23B 110.6 . . ?
C22 C23 H23B 110.6 . . ?
H23A C23 H23B 108.8 . . ?
C23 C24 C25 107.25(17) . . ?
C23 C24 H24A 110.3 . . ?
C25 C24 H24A 110.3 . . ?
C23 C24 H24B 110.3 . . ?
C25 C24 H24B 110.3 . . ?
H24A C24 H24B 108.5 . . ?
C24 C25 C21 105.26(16) . . ?
C24 C25 H25A 110.7 . . ?
C21 C25 H25A 110.7 . . ?
C24 C25 H25B 110.7 . . ?
C21 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C20 B1 N1 96.34(11) . . ?
C20 B1 C1 115.42(12) . . ?
N1 B1 C1 111.66(12) . . ?
C20 B1 C21 109.33(12) . . ?
N1 B1 C21 103.25(12) . . ?
C1 B1 C21 118.03(12) . . ?

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 C1 C2 C3 -8.1(2) . . . . ?
B1 C1 C2 C3 173.93(14) . . . . ?
C6 C1 C2 C7 167.01(16) . . . . ?
B1 C1 C2 C7 -11.0(2) . . . . ?
C1 C2 C3 C4 2.7(3) . . . . ?
C7 C2 C3 C4 -172.79(17) . . . . ?
C2 C3 C4 C5 3.4(3) . . . . ?
C2 C3 C4 C8 -179.74(18) . . . . ?
C3 C4 C5 C6 -3.7(3) . . . . ?
C8 C4 C5 C6 179.37(18) . . . . ?
C4 C5 C6 C1 -2.0(3) . . . . ?
C4 C5 C6 C9 173.69(18) . . . . ?
C2 C1 C6 C5 7.8(2) . . . . ?
B1 C1 C6 C5 -174.24(15) . . . . ?
C2 C1 C6 C9 -167.48(17) . . . . ?
B1 C1 C6 C9 10.5(2) . . . . ?
C14 N1 C10 C11 0.8(2) . . . . ?
B1 N1 C10 C11 -171.78(16) . . . . ?
N1 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C10 N1 C14 C13 -0.8(2) . . . . ?
B1 N1 C14 C13 172.86(15) . . . . ?
C10 N1 C14 C15 178.98(14) . . . . ?
B1 N1 C14 C15 -7.33(17) . . . . ?
C12 C13 C14 N1 0.2(3) . . . . ?
C12 C13 C14 C15 -179.54(19) . . . . ?
N1 C14 C15 C16 -177.60(16) . . . . ?
C13 C14 C15 C16 2.2(3) . . . . ?
N1 C14 C15 C20 2.13(18) . . . . ?
C13 C14 C15 C20 -178.09(17) . . . . ?
C20 C15 C16 C17 -0.1(3) . . . . ?
C14 C15 C16 C17 179.61(17) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 C15 -0.1(2) . . . . ?
C18 C19 C20 B1 175.35(17) . . . . ?
C16 C15 C20 C19 0.2(2) . . . . ?
C14 C15 C20 C19 -179.53(14) . . . . ?
C16 C15 C20 B1 -176.24(15) . . . . ?
C14 C15 C20 B1 4.02(17) . . . . ?
C25 C21 C22 C23 -38.97(18) . . . . ?
B1 C21 C22 C23 -170.60(15) . . . . ?
C21 C22 C23 C24 28.0(2) . . . . ?
C22 C23 C24 C25 -5.8(3) . . . . ?
C23 C24 C25 C21 -18.7(3) . . . . ?
C22 C21 C25 C24 35.1(2) . . . . ?
B1 C21 C25 C24 165.10(17) . . . . ?
C19 C20 B1 N1 177.02(15) . . . . ?
C15 C20 B1 N1 -7.26(14) . . . . ?
C19 C20 B1 C1 59.4(2) . . . . ?
C15 C20 B1 C1 -124.90(14) . . . . ?
C19 C20 B1 C21 -76.5(2) . . . . ?
C15 C20 B1 C21 99.21(14) . . . . ?
C10 N1 B1 C20 -178.20(14) . . . . ?
C14 N1 B1 C20 8.72(15) . . . . ?
C10 N1 B1 C1 -57.61(19) . . . . ?
C14 N1 B1 C1 129.30(13) . . . . ?
C10 N1 B1 C21 70.19(18) . . . . ?
C14 N1 B1 C21 -102.89(14) . . . . ?
C6 C1 B1 C20 -97.55(17) . . . . ?
C2 C1 B1 C20 80.28(17) . . . . ?
C6 C1 B1 N1 153.76(13) . . . . ?
C2 C1 B1 N1 -28.40(19) . . . . ?
C6 C1 B1 C21 34.4(2) . . . . ?
C2 C1 B1 C21 -147.80(14) . . . . ?
C25 C21 B1 C20 -177.11(14) . . . . ?
C22 C21 B1 C20 -54.26(18) . . . . ?
C25 C21 B1 N1 -75.41(17) . . . . ?
C22 C21 B1 N1 47.45(17) . . . . ?
C25 C21 B1 C1 48.3(2) . . . . ?
C22 C21 B1 C1 171.15(13) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


