# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1q_af28b
_database_code_depnum_ccdc_archive 'CCDC 265347'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C H8 B9 I N2'
_chemical_formula_sum            'C H8 B9 I N2'
_chemical_formula_weight         272.28

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   16.2967(5)
_cell_length_b                   6.5799(3)
_cell_length_c                   11.8991(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.545(3)
_cell_angle_gamma                90.00
_cell_volume                     1025.08(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6223
_cell_measurement_theta_min      3.47
_cell_measurement_theta_max      26.0
_exptl_crystal_description       fragment
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_absorpt_coefficient_mu    3.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_T_max  0.8143
_exptl_absorpt_process_details   
;
 Using multiple and symmetry-related data measurements via the program SORTAV
 See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_probe          ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Fine-focus Sealed tube'
_diffrn_radiation_collimation    miracol
_diffrn_radiation_polarisn_norm  ?
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_detector       'CCD plate'
_diffrn_measurement_method       
;
   Detector set at 30mm from sample with different 2theta offsets 
   1 degree phi exposures for chi=0 degree settings
   1 degree omega exposures for chi=90 degree settings
;
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8689
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         26.00
_reflns_number_total             1990
_reflns_number_gt                1782
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
  DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_cell_refinement       
;
  DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_data_reduction        
;
  DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_structure_solution    
;
  SHELXS-97 (Sheldrick, 1986)
;
_computing_structure_refinement  
;
  SHELXS-97 (Sheldrick, 1986)
;
_computing_molecular_graphics    
;
  ORTEP3 for Windows (Farrugia, 1997)
  XSeed (Barbour, 2001)
;
_computing_publication_material  
;
'enCIFer (CCDC, 2002)'
;
_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)+(0.0432P)²+0.6146P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_number_reflns         1990
_refine_ls_number_parameters     118
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I10 I 0.34829(12) 0.25905(3) 0.09517(16) 0.04388(14) Uani 1 1 d . . .
N11 N -0.0121(6) 0.2643(5) 0.2347(9) 0.0512(15) Uani 1 1 d . . .
N12 N -0.0651(7) 0.2596(5) 0.2607(12) 0.066(2) Uani 1 1 d . . .
C1 C 0.0570(6) 0.2668(6) 0.2029(9) 0.0435(15) Uani 1 1 d . . .
B2 B 0.0322(5) 0.3381(9) 0.0547(7) 0.0467(14) Uani 1 1 d . . .
H2 H -0.0445 0.3929 -0.0366 0.056 Uiso 1 1 calc R . .
B3 B 0.1298(5) 0.4584(8) 0.2311(7) 0.0433(13) Uani 1 1 d . . .
H3 H 0.1286 0.6067 0.2763 0.052 Uiso 1 1 calc R . .
B4 B 0.1749(5) 0.1966(10) 0.3131(8) 0.0463(14) Uani 1 1 d . . .
H4 H 0.2084 0.1422 0.4217 0.056 Uiso 1 1 calc R . .
B5 B 0.0779(5) 0.0763(10) 0.1373(8) 0.0498(16) Uani 1 1 d . . .
H5 H 0.0361 -0.0718 0.1092 0.060 Uiso 1 1 calc R . .
B6 B 0.1483(5) 0.4479(9) 0.0964(7) 0.0435(13) Uani 1 1 d . . .
H6 H 0.1444 0.5914 0.0428 0.052 Uiso 1 1 calc R . .
B7 B 0.2479(5) 0.3510(8) 0.2762(7) 0.0417(13) Uani 1 1 d . . .
H7 H 0.3224 0.4186 0.3643 0.050 Uiso 1 1 calc R . .
B8 B 0.2119(5) 0.0856(9) 0.2118(8) 0.0440(14) Uani 1 1 d . . .
H8 H 0.2580 -0.0577 0.2494 0.053 Uiso 1 1 calc R . .
B9 B 0.1126(5) 0.1825(10) 0.0308(7) 0.0439(13) Uani 1 1 d . . .
H9 H 0.0803 0.1163 -0.0747 0.053 Uiso 1 1 calc R . .
B10 B 0.2346(5) 0.2631(6) 0.1327(8) 0.0359(14) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I10 B10 2.150(8) . ?
N11 N12 1.077(11) . ?
N11 C1 1.386(10) . ?
C1 B5 1.616(8) . ?
C1 B4 1.620(10) . ?
C1 B3 1.623(8) . ?
C1 B2 1.626(11) . ?
B2 B6 1.797(8) . ?
B2 B9 1.814(8) . ?
B2 B3 1.894(9) . ?
B2 B5 1.902(9) . ?
B2 H2 1.1200 . ?
B3 B6 1.799(8) . ?
B3 B7 1.806(8) . ?
B3 B4 1.899(8) . ?
B3 H3 1.1200 . ?
B4 B8 1.794(9) . ?
B4 B7 1.806(9) . ?
B4 B5 1.888(10) . ?
B4 H4 1.1200 . ?
B5 B8 1.804(8) . ?
B5 B9 1.808(9) . ?
B5 H5 1.1200 . ?
B6 B10 1.709(8) . ?
B6 B9 1.859(8) . ?
B6 B7 1.866(8) . ?
B6 H6 1.1200 . ?
B7 B10 1.690(10) . ?
B7 B8 1.856(8) . ?
B7 H7 1.1200 . ?
B8 B10 1.673(9) . ?
B8 B9 1.874(9) . ?
B8 H8 1.1200 . ?
B9 B10 1.683(9) . ?
B9 H9 1.1200 . ?

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
N12 N11 C1 178.8(7) . . ?
N11 C1 B5 124.2(5) . . ?
N11 C1 B4 122.7(7) . . ?
B5 C1 B4 71.4(4) . . ?
N11 C1 B3 124.4(5) . . ?
B5 C1 B3 111.4(6) . . ?
B4 C1 B3 71.7(4) . . ?
N11 C1 B2 125.6(6) . . ?
B5 C1 B2 71.8(5) . . ?
B4 C1 B2 111.7(6) . . ?
B3 C1 B2 71.3(4) . . ?
C1 B2 B6 106.0(5) . . ?
C1 B2 B9 105.7(5) . . ?
B6 B2 B9 62.0(3) . . ?
C1 B2 B3 54.3(3) . . ?
B6 B2 B3 58.3(3) . . ?
B9 B2 B3 101.6(4) . . ?
C1 B2 B5 53.8(3) . . ?
B6 B2 B5 101.4(4) . . ?
B9 B2 B5 58.2(3) . . ?
B3 B2 B5 89.6(4) . . ?
C1 B2 H2 123.9 . . ?
B6 B2 H2 121.5 . . ?
B9 B2 H2 121.5 . . ?
B3 B2 H2 131.0 . . ?
B5 B2 H2 131.3 . . ?
C1 B3 B6 106.0(5) . . ?
C1 B3 B7 106.0(4) . . ?
B6 B3 B7 62.3(3) . . ?
C1 B3 B2 54.4(4) . . ?
B6 B3 B2 58.2(3) . . ?
B7 B3 B2 102.1(4) . . ?
C1 B3 B4 54.1(3) . . ?
B6 B3 B4 101.8(4) . . ?
B7 B3 B4 58.3(3) . . ?
B2 B3 B4 90.2(4) . . ?
C1 B3 H3 123.8 . . ?
B6 B3 H3 121.4 . . ?
B7 B3 H3 121.2 . . ?
B2 B3 H3 130.8 . . ?
B4 B3 H3 131.0 . . ?
C1 B4 B8 106.4(5) . . ?
C1 B4 B7 106.1(5) . . ?
B8 B4 B7 62.1(3) . . ?
C1 B4 B5 54.2(4) . . ?
B8 B4 B5 58.6(3) . . ?
B7 B4 B5 101.8(5) . . ?
C1 B4 B3 54.2(3) . . ?
B8 B4 B3 101.9(4) . . ?
B7 B4 B3 58.3(3) . . ?
B5 B4 B3 89.9(4) . . ?
C1 B4 H4 123.6 . . ?
B8 B4 H4 121.1 . . ?
B7 B4 H4 121.4 . . ?
B5 B4 H4 131.0 . . ?
B3 B4 H4 131.0 . . ?
C1 B5 B8 106.1(5) . . ?
C1 B5 B9 106.4(5) . . ?
B8 B5 B9 62.5(3) . . ?
C1 B5 B4 54.4(4) . . ?
B8 B5 B4 58.1(3) . . ?
B9 B5 B4 102.1(4) . . ?
C1 B5 B2 54.3(4) . . ?
B8 B5 B2 102.1(4) . . ?
B9 B5 B2 58.5(3) . . ?
B4 B5 B2 90.3(4) . . ?
C1 B5 H5 123.7 . . ?
B8 B5 H5 121.3 . . ?
B9 B5 H5 121.0 . . ?
B4 B5 H5 130.9 . . ?
B2 B5 H5 130.8 . . ?
B10 B6 B2 110.9(4) . . ?
B10 B6 B3 110.6(5) . . ?
B2 B6 B3 63.5(3) . . ?
B10 B6 B9 56.1(3) . . ?
B2 B6 B9 59.5(3) . . ?
B3 B6 B9 103.5(4) . . ?
B10 B6 B7 56.2(4) . . ?
B2 B6 B7 103.5(4) . . ?
B3 B6 B7 59.0(3) . . ?
B9 B6 B7 90.1(4) . . ?
B10 B6 H6 120.2 . . ?
B2 B6 H6 119.2 . . ?
B3 B6 H6 119.5 . . ?
B9 B6 H6 130.9 . . ?
B7 B6 H6 131.1 . . ?
B10 B7 B3 111.2(5) . . ?
B10 B7 B4 110.3(4) . . ?
B3 B7 B4 63.4(3) . . ?
B10 B7 B8 56.1(3) . . ?
B3 B7 B8 103.1(3) . . ?
B4 B7 B8 58.6(3) . . ?
B10 B7 B6 57.2(3) . . ?
B3 B7 B6 58.7(3) . . ?
B4 B7 B6 102.8(4) . . ?
B8 B7 B6 90.2(4) . . ?
B10 B7 H7 119.8 . . ?
B3 B7 H7 119.5 . . ?
B4 B7 H7 119.9 . . ?
B8 B7 H7 131.3 . . ?
B6 B7 H7 130.9 . . ?
B10 B8 B4 111.7(5) . . ?
B10 B8 B5 110.8(5) . . ?
B4 B8 B5 63.3(4) . . ?
B10 B8 B7 56.9(3) . . ?
B4 B8 B7 59.3(3) . . ?
B5 B8 B7 103.1(4) . . ?
B10 B8 B9 56.3(4) . . ?
B4 B8 B9 103.2(4) . . ?
B5 B8 B9 58.9(3) . . ?
B7 B8 B9 89.9(3) . . ?
B10 B8 H8 119.5 . . ?
B4 B8 H8 119.2 . . ?
B5 B8 H8 119.7 . . ?
B7 B8 H8 131.0 . . ?
B9 B8 H8 131.4 . . ?
B10 B9 B5 110.2(5) . . ?
B10 B9 B2 111.3(5) . . ?
B5 B9 B2 63.3(3) . . ?
B10 B9 B6 57.4(3) . . ?
B5 B9 B6 102.6(4) . . ?
B2 B9 B6 58.6(3) . . ?
B10 B9 B8 55.8(3) . . ?
B5 B9 B8 58.6(3) . . ?
B2 B9 B8 102.8(4) . . ?
B6 B9 B8 89.8(3) . . ?
B10 B9 H9 119.7 . . ?
B5 B9 H9 120.0 . . ?
B2 B9 H9 119.6 . . ?
B6 B9 H9 131.0 . . ?
B8 B9 H9 131.6 . . ?
B8 B10 B9 67.9(4) . . ?
B8 B10 B7 67.0(4) . . ?
B9 B10 B7 102.8(5) . . ?
B8 B10 B6 102.4(5) . . ?
B9 B10 B6 66.5(4) . . ?
B7 B10 B6 66.6(4) . . ?
B8 B10 I10 127.9(4) . . ?
B9 B10 I10 129.8(5) . . ?
B7 B10 I10 127.3(4) . . ?
B6 B10 I10 129.6(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.337
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_1l_af56c
_database_code_depnum_ccdc_archive 'CCDC 265350'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H15 B9 S'
_chemical_formula_sum            'C3 H15 B9 S'
_chemical_formula_weight         180.50

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.4442(5)
_cell_length_b                   8.1244(7)
_cell_length_c                   10.6645(8)
_cell_angle_alpha                85.078(5)
_cell_angle_beta                 82.012(5)
_cell_angle_gamma                74.701(3)
_cell_volume                     532.62(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6521
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      26.0

_exptl_crystal_description       prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             188
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9319
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_process_details   
;
 Using multiple and symmetry-related data measurements via the program SORTAV
 See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_special_details           
;

 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Fine-focus Sealed tube'
_diffrn_radiation_collimation    miracol
_diffrn_radiation_polarisn_norm  ?
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_detector       'CCD plate'
_diffrn_measurement_method       
;
   Detector set at 30mm from sample with different 2theta offsets 
   1 degree phi exposures for chi=0 degree settings
   1 degree omega exposures for chi=90 degree settings
;
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8951
_diffrn_reflns_av_R_equivalents  0.1359
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2065
_reflns_number_gt                1606
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
  DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_cell_refinement       
;
  DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_data_reduction        
;
  DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_structure_solution    
;
  SHELXS-97 (Sheldrick, 1986)
;
_computing_structure_refinement  
;
  SHELXS-97 (Sheldrick, 1986)
;
_computing_molecular_graphics    
;
  ORTEP3 for Windows (Farrugia, 1997)
  XSeed (Barbour, 2001)
;
_computing_publication_material  
;
 'enCIFer (CCDC, 2002)'
;
_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)+(0.1137P)²+1.8948P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         2065
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0995
_refine_ls_wR_factor_ref         0.3007
_refine_ls_wR_factor_gt          0.2880
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_restrained_S_all      1.234
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S11 S 0.2502(2) 0.18319(18) 0.70874(14) 0.0306(5) Uani 1 1 d . . .
C1 C 0.3273(9) -0.0415(7) 0.7313(5) 0.0274(12) Uani 1 1 d . . .
C12 C 0.0217(10) 0.2186(8) 0.6226(6) 0.0376(14) Uani 1 1 d . . .
H12A H 0.0706 0.1790 0.5366 0.056 Uiso 1 1 calc R . .
H12B H -0.0506 0.3409 0.6182 0.056 Uiso 1 1 calc R . .
H12C H -0.0800 0.1553 0.6659 0.056 Uiso 1 1 calc R . .
C13 C 0.1195(12) 0.2522(8) 0.8615(6) 0.0427(16) Uani 1 1 d . . .
H13A H 0.0046 0.1939 0.8894 0.064 Uiso 1 1 calc R . .
H13B H 0.0563 0.3760 0.8562 0.064 Uiso 1 1 calc R . .
H13C H 0.2259 0.2246 0.9224 0.064 Uiso 1 1 calc R . .
B2 B 0.3439(11) -0.1739(8) 0.6231(6) 0.0306(14) Uani 1 1 d . . .
H2 H 0.2964 -0.1308 0.5261 0.037 Uiso 1 1 calc R . .
B3 B 0.5742(10) -0.1528(8) 0.7007(6) 0.0306(14) Uani 1 1 d . . .
H3 H 0.7093 -0.0919 0.6644 0.037 Uiso 1 1 calc R . .
B4 B 0.4105(11) -0.1483(8) 0.8585(6) 0.0295(14) Uani 1 1 d . . .
H4 H 0.4158 -0.0846 0.9466 0.035 Uiso 1 1 calc R . .
B5 B 0.1776(11) -0.1695(8) 0.7817(6) 0.0284(14) Uani 1 1 d . . .
H5 H -0.0013 -0.1229 0.8095 0.034 Uiso 1 1 calc R . .
B6 B 0.5715(11) -0.3542(8) 0.6455(6) 0.0324(15) Uani 1 1 d . . .
H6 H 0.6862 -0.4086 0.5616 0.039 Uiso 1 1 calc R . .
B7 B 0.6187(11) -0.3363(9) 0.8104(7) 0.0330(15) Uani 1 1 d . . .
H7 H 0.7704 -0.3762 0.8575 0.040 Uiso 1 1 calc R . .
B8 B 0.3375(11) -0.3481(9) 0.8670(6) 0.0320(15) Uani 1 1 d . . .
H8 H 0.2655 -0.3978 0.9595 0.038 Uiso 1 1 calc R . .
B9 B 0.2915(12) -0.3660(8) 0.7026(6) 0.0324(15) Uani 1 1 d . . .
H9 H 0.1820 -0.4303 0.6638 0.039 Uiso 1 1 calc R . .
B10 B 0.5096(11) -0.4886(8) 0.7668(6) 0.0306(14) Uani 1 1 d . . .
H10 H 0.5666 -0.6312 0.7778 0.037 Uiso 1 1 calc R . .


_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
S11 C1 1.765(6) . ?
S11 C12 1.789(6) . ?
S11 C13 1.790(6) . ?
C1 B5 1.610(8) . ?
C1 B3 1.613(8) . ?
C1 B2 1.618(8) . ?
C1 B4 1.623(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
B2 B9 1.800(9) . ?
B2 B6 1.805(9) . ?
B2 B3 1.849(9) . ?
B2 B5 1.870(9) . ?
B2 H2 1.1200 . ?
B3 B6 1.791(9) . ?
B3 B7 1.800(9) . ?
B3 B4 1.855(9) . ?
B3 H3 1.1200 . ?
B4 B8 1.798(9) . ?
B4 B7 1.805(9) . ?
B4 B5 1.859(9) . ?
B4 H4 1.1200 . ?
B5 B8 1.799(9) . ?
B5 B9 1.800(9) . ?
B5 H5 1.1200 . ?
B6 B10 1.694(9) . ?
B6 B9 1.847(10) . ?
B6 B7 1.850(9) . ?
B6 H6 1.1200 . ?
B7 B10 1.700(9) . ?
B7 B8 1.854(10) . ?
B7 H7 1.1200 . ?
B8 B10 1.699(9) . ?
B8 B9 1.842(9) . ?
B8 H8 1.1200 . ?
B9 B10 1.688(9) . ?
B9 H9 1.1200 . ?
B10 H10 1.1200 . ?

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 S11 C12 102.7(3) . . ?
C1 S11 C13 103.4(3) . . ?
C12 S11 C13 100.9(3) . . ?
B5 C1 B3 108.5(5) . . ?
B5 C1 B2 70.8(4) . . ?
B3 C1 B2 69.8(4) . . ?
B5 C1 B4 70.2(4) . . ?
B3 C1 B4 70.0(4) . . ?
B2 C1 B4 109.0(5) . . ?
B5 C1 S11 128.7(4) . . ?
B3 C1 S11 122.8(4) . . ?
B2 C1 S11 124.7(4) . . ?
B4 C1 S11 126.1(4) . . ?
S11 C12 H12A 109.5 . . ?
S11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S11 C13 H13A 109.5 . . ?
S11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 B2 B9 107.1(5) . . ?
C1 B2 B6 107.7(5) . . ?
B9 B2 B6 61.6(4) . . ?
C1 B2 B3 55.0(3) . . ?
B9 B2 B3 101.4(4) . . ?
B6 B2 B3 58.7(4) . . ?
C1 B2 B5 54.4(3) . . ?
B9 B2 B5 58.7(4) . . ?
B6 B2 B5 101.9(4) . . ?
B3 B2 B5 89.4(4) . . ?
C1 B2 H2 122.6 . . ?
B9 B2 H2 121.3 . . ?
B6 B2 H2 120.9 . . ?
B3 B2 H2 131.3 . . ?
B5 B2 H2 131.3 . . ?
C1 B3 B6 108.7(5) . . ?
C1 B3 B7 108.6(5) . . ?
B6 B3 B7 62.0(4) . . ?
C1 B3 B2 55.2(3) . . ?
B6 B3 B2 59.4(4) . . ?
B7 B3 B2 103.1(4) . . ?
C1 B3 B4 55.3(3) . . ?
B6 B3 B4 102.8(4) . . ?
B7 B3 B4 59.2(4) . . ?
B2 B3 B4 90.9(4) . . ?
C1 B3 H3 121.9 . . ?
B6 B3 H3 120.4 . . ?
B7 B3 H3 120.4 . . ?
B2 B3 H3 130.3 . . ?
B4 B3 H3 130.6 . . ?
C1 B4 B8 107.6(5) . . ?
C1 B4 B7 107.9(5) . . ?
B8 B4 B7 61.9(4) . . ?
C1 B4 B3 54.8(3) . . ?
B8 B4 B3 101.8(4) . . ?
B7 B4 B3 58.9(4) . . ?
C1 B4 B5 54.6(3) . . ?
B8 B4 B5 58.9(3) . . ?
B7 B4 B5 102.3(4) . . ?
B3 B4 B5 89.6(4) . . ?
C1 B4 H4 122.5 . . ?
B8 B4 H4 121.0 . . ?
B7 B4 H4 120.6 . . ?
B3 B4 H4 131.2 . . ?
B5 B4 H4 131.0 . . ?
C1 B5 B8 108.0(5) . . ?
C1 B5 B9 107.6(5) . . ?
B8 B5 B9 61.6(4) . . ?
C1 B5 B4 55.2(3) . . ?
B8 B5 B4 58.8(4) . . ?
B9 B5 B4 101.7(4) . . ?
C1 B5 B2 54.8(3) . . ?
B8 B5 B2 102.1(4) . . ?
B9 B5 B2 58.7(3) . . ?
B4 B5 B2 90.1(4) . . ?
C1 B5 H5 122.3 . . ?
B8 B5 H5 120.9 . . ?
B9 B5 H5 121.2 . . ?
B4 B5 H5 130.9 . . ?
B2 B5 H5 131.0 . . ?
B10 B6 B3 111.5(5) . . ?
B10 B6 B2 111.5(5) . . ?
B3 B6 B2 61.9(4) . . ?
B10 B6 B9 56.7(4) . . ?
B3 B6 B9 101.8(4) . . ?
B2 B6 B9 59.0(4) . . ?
B10 B6 B7 57.1(4) . . ?
B3 B6 B7 59.2(4) . . ?
B2 B6 B7 102.8(4) . . ?
B9 B6 B7 89.8(4) . . ?
B10 B6 H6 119.0 . . ?
B3 B6 H6 120.3 . . ?
B2 B6 H6 119.9 . . ?
B9 B6 H6 131.6 . . ?
B7 B6 H6 130.9 . . ?
B10 B7 B3 110.8(5) . . ?
B10 B7 B4 111.2(5) . . ?
B3 B7 B4 61.9(4) . . ?
B10 B7 B6 56.8(4) . . ?
B3 B7 B6 58.8(4) . . ?
B4 B7 B6 102.4(4) . . ?
B10 B7 B8 56.9(4) . . ?
B3 B7 B8 101.7(4) . . ?
B4 B7 B8 58.8(4) . . ?
B6 B7 B8 89.9(4) . . ?
B10 B7 H7 119.3 . . ?
B3 B7 H7 120.5 . . ?
B4 B7 H7 120.1 . . ?
B6 B7 H7 131.1 . . ?
B8 B7 H7 131.4 . . ?
B10 B8 B4 111.6(5) . . ?
B10 B8 B5 111.5(5) . . ?
B4 B8 B5 62.2(4) . . ?
B10 B8 B9 56.7(4) . . ?
B4 B8 B9 102.5(4) . . ?
B5 B8 B9 59.2(4) . . ?
B10 B8 B7 57.0(4) . . ?
B4 B8 B7 59.2(4) . . ?
B5 B8 B7 102.7(4) . . ?
B9 B8 B7 89.9(4) . . ?
B10 B8 H8 119.0 . . ?
B4 B8 H8 119.9 . . ?
B5 B8 H8 119.8 . . ?
B9 B8 H8 131.3 . . ?
B7 B8 H8 131.1 . . ?
B10 B9 B5 112.1(5) . . ?
B10 B9 B2 112.0(5) . . ?
B5 B9 B2 62.6(4) . . ?
B10 B9 B8 57.3(4) . . ?
B5 B9 B8 59.2(4) . . ?
B2 B9 B8 103.1(4) . . ?
B10 B9 B6 57.1(4) . . ?
B5 B9 B6 103.0(4) . . ?
B2 B9 B6 59.3(4) . . ?
B8 B9 B6 90.4(4) . . ?
B10 B9 H9 118.7 . . ?
B5 B9 H9 119.6 . . ?
B2 B9 H9 119.5 . . ?
B8 B9 H9 130.9 . . ?
B6 B9 H9 131.0 . . ?
B9 B10 B6 66.2(4) . . ?
B9 B10 B8 65.9(4) . . ?
B6 B10 B8 100.9(5) . . ?
B9 B10 B7 100.8(5) . . ?
B6 B10 B7 66.0(4) . . ?
B8 B10 B7 66.1(4) . . ?
B9 B10 H10 129.6 . . ?
B6 B10 H10 129.5 . . ?
B8 B10 H10 129.6 . . ?
B7 B10 H10 129.6 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.117
####################################################################### 
# 
# 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_1i_af32a
_database_code_depnum_ccdc_archive 'CCDC 265348'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2023-05-18 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C H9 B9 Cl, C6 H7 Cl N'
_chemical_formula_sum            'C7 H16 B9 Cl2 N'
_chemical_formula_weight         282.40

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.9849(2)
_cell_length_b                   14.3250(3)
_cell_length_c                   10.8831(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.4150(10)
_cell_angle_gamma                90.00
_cell_volume                     1520.25(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9751
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.49
_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8240
_exptl_absorpt_correction_T_max  0.9490
_exptl_absorpt_process_details   
;
 Using multiple and symmetry-related data measurements via the program SORTAV
 See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Fine-focus Sealed tube'
_diffrn_radiation_collimation    miracol
_diffrn_radiation_polarisn_norm  ?
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_detector       'CCD plate'
_diffrn_measurement_method       
;
   Detector set at 30mm from sample with different 2theta offsets 
   1 degree phi exposures for chi=0 degree settings
   1 degree omega exposures for chi=90 degree settings
;
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17724
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         27.49
_reflns_number_total             6746
_reflns_number_gt                5817
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
  DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_cell_refinement       
;
  DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_data_reduction        
;
  DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_structure_solution    
;
  SHELXS-97 (Sheldrick, 1986)
;
_computing_structure_refinement  
;
  SHELXS-97 (Sheldrick, 1986)
;
_computing_molecular_graphics    
;
  ORTEP3 for Windows (Farrugia, 1997)
  XSeed (Barbour, 2001)
;
_computing_publication_material  
;
 'enCIFer (CCDC, 2002)'
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0762P)²+0.0181P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.65(5)
_refine_ls_number_reflns         6746
_refine_ls_number_parameters     471
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1250
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.01137(6) 0.82811(4) -0.06148(6) 0.03688(16) Uani 1 1 d . . .
Cl1' Cl 0.46047(8) 0.11550(8) 0.63767(7) 0.0564(2) Uani 1 1 d . . .
Cl7' Cl 1.18469(7) 0.32700(5) 0.45914(8) 0.04826(19) Uani 1 1 d . . .
Cl17 Cl 0.59715(10) 0.31178(7) -0.14949(8) 0.0630(3) Uani 1 1 d . . .
N11 N 0.4980(2) 0.39590(14) 0.0321(2) 0.0289(4) Uani 1 1 d . . .
N11' N 0.9678(2) 0.42170(14) 0.50406(19) 0.0278(4) Uani 1 1 d . . .
C1 C 0.9332(2) 0.73893(17) 0.0065(2) 0.0270(5) Uani 1 1 d . . .
C1' C 0.5618(3) 0.1344(2) 0.5287(2) 0.0370(6) Uani 1 1 d . . .
C12 C 0.4471(3) 0.3722(2) 0.1329(2) 0.0323(5) Uani 1 1 d . . .
C12' C 0.9696(3) 0.3837(2) 0.6176(3) 0.0385(6) Uani 1 1 d . . .
C13 C 0.3478(3) 0.4256(2) 0.1670(3) 0.0388(6) Uani 1 1 d . . .
C13' C 0.9172(3) 0.4332(2) 0.7048(3) 0.0416(7) Uani 1 1 d . . .
C14 C 0.2984(3) 0.5039(2) 0.0969(3) 0.0393(6) Uani 1 1 d . . .
C14' C 0.8642(3) 0.5206(2) 0.6751(3) 0.0384(6) Uani 1 1 d . . .
C15 C 0.3504(3) 0.5250(2) -0.0078(3) 0.0400(6) Uani 1 1 d . . .
C15' C 0.8654(3) 0.5584(2) 0.5588(3) 0.0378(6) Uani 1 1 d . . .
C16 C 0.4509(3) 0.4711(2) -0.0386(3) 0.0348(6) Uani 1 1 d . . .
C16' C 0.9183(3) 0.5074(2) 0.4751(3) 0.0341(6) Uani 1 1 d . . .
C17 C 0.6159(3) 0.3417(2) 0.0082(3) 0.0389(6) Uani 1 1 d . . .
C17' C 1.0159(3) 0.3661(2) 0.4064(3) 0.0378(6) Uani 1 1 d . . .
B2 B 0.9894(3) 0.6966(2) 0.1444(2) 0.0263(5) Uani 1 1 d . . .
B2' B 0.5233(3) 0.2025(2) 0.4093(3) 0.0343(6) Uani 1 1 d . . .
B3 B 0.8215(3) 0.75556(19) 0.0898(3) 0.0260(5) Uani 1 1 d . . .
B3' B 0.6754(3) 0.2144(2) 0.5397(3) 0.0339(6) Uani 1 1 d . . .
B4 B 0.7934(3) 0.6882(2) -0.0584(2) 0.0277(6) Uani 1 1 d . . .
B4' B 0.7079(3) 0.0875(2) 0.5316(3) 0.0356(7) Uani 1 1 d . . .
B5 B 0.9602(3) 0.6289(2) -0.0040(3) 0.0275(5) Uani 1 1 d . . .
B5' B 0.5548(3) 0.0755(2) 0.4018(3) 0.0359(6) Uani 1 1 d . . .
B6 B 0.8414(3) 0.66495(19) 0.2068(2) 0.0257(5) Uani 1 1 d . . .
B6' B 0.6804(3) 0.2522(2) 0.3829(3) 0.0328(6) Uani 1 1 d . . .
B7 B 0.7034(3) 0.6585(2) 0.0643(3) 0.0294(6) Uani 1 1 d . . .
B7' B 0.8099(3) 0.1711(2) 0.4682(3) 0.0321(6) Uani 1 1 d . . .
B8 B 0.8013(3) 0.5694(2) -0.0015(3) 0.0285(5) Uani 1 1 d . . .
B8' B 0.7257(3) 0.0732(2) 0.3711(3) 0.0327(6) Uani 1 1 d . . .
B9 B 0.9390(3) 0.5755(2) 0.1416(2) 0.0271(5) Uani 1 1 d . . .
B9' B 0.5959(3) 0.1548(2) 0.2857(3) 0.0326(6) Uani 1 1 d . . .
B10 B 0.7707(3) 0.5625(2) 0.1462(3) 0.0280(6) Uani 1 1 d . . .
B10' B 0.7668(3) 0.1752(2) 0.3085(3) 0.0325(6) Uani 1 1 d . . .
H2 H 1.089(3) 0.7223(18) 0.203(2) 0.017(6) Uiso 1 1 d . . .
H2' H 0.430(3) 0.247(3) 0.390(3) 0.047(9) Uiso 1 1 d . . .
H3 H 0.791(3) 0.830(2) 0.104(2) 0.027(6) Uiso 1 1 d . . .
H3' H 0.691(3) 0.264(2) 0.614(3) 0.050(9) Uiso 1 1 d . . .
H4 H 0.739(3) 0.706(2) -0.152(3) 0.031(7) Uiso 1 1 d . . .
H4' H 0.751(4) 0.042(3) 0.606(3) 0.053(10) Uiso 1 1 d . . .
H5 H 1.038(3) 0.603(2) -0.055(3) 0.033(7) Uiso 1 1 d . . .
H5' H 0.485(3) 0.018(2) 0.383(3) 0.042(8) Uiso 1 1 d . . .
H6 H 0.840(3) 0.688(2) 0.301(3) 0.044(8) Uiso 1 1 d . . .
H6' H 0.687(3) 0.321(3) 0.364(3) 0.042(8) Uiso 1 1 d . . .
H7 H 0.590(2) 0.6738(17) 0.046(2) 0.016(6) Uiso 1 1 d . . .
H7' H 0.912(3) 0.180(2) 0.509(3) 0.033(7) Uiso 1 1 d . . .
H7A' H 0.962(3) 0.303(2) 0.391(2) 0.024(6) Uiso 1 1 d . . .
H7B' H 1.007(3) 0.407(2) 0.339(3) 0.043(9) Uiso 1 1 d . . .
H8 H 0.770(3) 0.508(2) -0.073(3) 0.031(7) Uiso 1 1 d . . .
H8' H 0.765(3) 0.007(2) 0.345(3) 0.043(8) Uiso 1 1 d . . .
H9 H 1.012(3) 0.527(2) 0.191(3) 0.042(8) Uiso 1 1 d . . .
H9' H 0.525(4) 0.155(2) 0.190(3) 0.048(9) Uiso 1 1 d . . .
H10 H 0.723(3) 0.509(2) 0.187(3) 0.038(8) Uiso 1 1 d . . .
H10' H 0.828(3) 0.189(2) 0.240(3) 0.043(8) Uiso 1 1 d . . .
H12 H 0.490(3) 0.318(3) 0.178(3) 0.048(9) Uiso 1 1 d . . .
H12' H 0.998(4) 0.327(3) 0.626(3) 0.048(9) Uiso 1 1 d . . .
H13 H 0.317(4) 0.408(2) 0.236(3) 0.047(9) Uiso 1 1 d . . .
H13' H 0.904(4) 0.400(3) 0.780(4) 0.065(11) Uiso 1 1 d . . .
H14 H 0.223(4) 0.542(3) 0.117(4) 0.057(10) Uiso 1 1 d . . .
H14' H 0.833(3) 0.554(2) 0.730(3) 0.035(8) Uiso 1 1 d . . .
H15 H 0.317(3) 0.574(2) -0.058(3) 0.035(8) Uiso 1 1 d . . .
H15' H 0.841(3) 0.610(2) 0.540(3) 0.031(8) Uiso 1 1 d . . .
H16 H 0.494(3) 0.480(3) -0.109(3) 0.045(9) Uiso 1 1 d . . .
H16' H 0.918(3) 0.526(3) 0.404(3) 0.045(9) Uiso 1 1 d . . .
H17A H 0.686(3) 0.374(2) 0.030(3) 0.037(8) Uiso 1 1 d . . .
H17B H 0.623(3) 0.285(2) 0.056(3) 0.032(7) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C1 1.743(2) . ?
Cl1' C1' 1.738(3) . ?
Cl7' C17' 1.752(3) . ?
Cl17 C17 1.739(3) . ?
N11 C12 1.348(3) . ?
N11 C16 1.349(3) . ?
N11 C17 1.479(3) . ?
N11' C16' 1.336(4) . ?
N11' C12' 1.347(4) . ?
N11' C17' 1.488(3) . ?
C1 B4 1.597(3) . ?
C1 B3 1.598(4) . ?
C1 B2 1.604(3) . ?
C1 B5 1.608(4) . ?
C1' B3' 1.599(4) . ?
C1' B4' 1.600(4) . ?
C1' B2' 1.604(4) . ?
C1' B5' 1.606(4) . ?
C12 C13 1.366(4) . ?
C12 H12 0.97(4) . ?
C12' C13' 1.375(4) . ?
C12' H12' 0.86(4) . ?
C13 C14 1.386(4) . ?
C13 H13 0.90(4) . ?
C13' C14' 1.371(4) . ?
C13' H13' 0.98(4) . ?
C14 C15 1.383(4) . ?
C14 H14 1.00(4) . ?
C14' C15' 1.379(4) . ?
C14' H14' 0.87(3) . ?
C15 C16 1.364(4) . ?
C15 H15 0.91(3) . ?
C15' C16' 1.359(4) . ?
C15' H15' 0.80(3) . ?
C16 H16 0.96(3) . ?
C16' H16' 0.82(4) . ?
C17 H17A 0.83(4) . ?
C17 H17B 0.96(3) . ?
C17' H7A' 1.05(3) . ?
C17' H7B' 0.92(4) . ?
B2 B9 1.804(4) . ?
B2 B6 1.812(4) . ?
B2 B5 1.853(4) . ?
B2 B3 1.858(4) . ?
B2 H2 1.12(2) . ?
B2' B9' 1.795(4) . ?
B2' B6' 1.801(5) . ?
B2' B3' 1.850(4) . ?
B2' B5' 1.851(5) . ?
B2' H2' 1.11(3) . ?
B3 B6 1.800(4) . ?
B3 B7 1.805(4) . ?
B3 B4 1.848(4) . ?
B3 H3 1.13(3) . ?
B3' B6' 1.801(4) . ?
B3' B7' 1.801(4) . ?
B3' B4' 1.852(5) . ?
B3' H3' 1.07(4) . ?
B4 B8 1.808(4) . ?
B4 B7 1.813(4) . ?
B4 B5 1.850(4) . ?
B4 H4 1.08(3) . ?
B4' B7' 1.803(4) . ?
B4' B8' 1.805(4) . ?
B4' B5' 1.853(4) . ?
B4' H4' 1.06(4) . ?
B5 B8 1.806(4) . ?
B5 B9 1.813(4) . ?
B5 H5 1.11(3) . ?
B5' B8' 1.808(4) . ?
B5' B9' 1.811(5) . ?
B5' H5' 1.07(3) . ?
B6 B10 1.700(4) . ?
B6 B9 1.842(4) . ?
B6 B7 1.843(4) . ?
B6 H6 1.08(3) . ?
B6' B10' 1.708(4) . ?
B6' B7' 1.836(4) . ?
B6' B9' 1.842(4) . ?
B6' H6' 1.01(4) . ?
B7 B10 1.697(4) . ?
B7 B8 1.844(4) . ?
B7 H7 1.13(2) . ?
B7' B10' 1.700(4) . ?
B7' B8' 1.847(4) . ?
B7' H7' 1.03(3) . ?
B8 B10 1.702(4) . ?
B8 B9 1.846(4) . ?
B8 H8 1.17(3) . ?
B8' B10' 1.700(4) . ?
B8' B9' 1.842(4) . ?
B8' H8' 1.09(3) . ?
B9 B10 1.702(4) . ?
B9 H9 1.06(3) . ?
B9' B10' 1.696(4) . ?
B9' H9' 1.13(3) . ?
B10 H10 1.05(3) . ?
B10' H10' 1.08(3) . ?

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
C12 N11 C16 121.3(2) . . ?
C12 N11 C17 117.7(2) . . ?
C16 N11 C17 120.8(2) . . ?
C16' N11' C12' 121.3(2) . . ?
C16' N11' C17' 118.9(2) . . ?
C12' N11' C17' 119.8(2) . . ?
B4 C1 B3 70.66(17) . . ?
B4 C1 B2 109.8(2) . . ?
B3 C1 B2 70.91(17) . . ?
B4 C1 B5 70.52(17) . . ?
B3 C1 B5 109.6(2) . . ?
B2 C1 B5 70.47(17) . . ?
B4 C1 Cl1 125.02(17) . . ?
B3 C1 Cl1 124.21(18) . . ?
B2 C1 Cl1 125.16(17) . . ?
B5 C1 Cl1 126.23(18) . . ?
B3' C1' B4' 70.75(19) . . ?
B3' C1' B2' 70.57(19) . . ?
B4' C1' B2' 109.3(2) . . ?
B3' C1' B5' 109.9(2) . . ?
B4' C1' B5' 70.59(19) . . ?
B2' C1' B5' 70.4(2) . . ?
B3' C1' Cl1' 124.6(2) . . ?
B4' C1' Cl1' 125.7(2) . . ?
B2' C1' Cl1' 125.1(2) . . ?
B5' C1' Cl1' 125.5(2) . . ?
N11 C12 C13 120.2(3) . . ?
N11 C12 H12 114(2) . . ?
C13 C12 H12 125(2) . . ?
N11' C12' C13' 119.5(3) . . ?
N11' C12' H12' 115(2) . . ?
C13' C12' H12' 125(2) . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 117(2) . . ?
C14 C13 H13 123(2) . . ?
C14' C13' C12' 119.6(3) . . ?
C14' C13' H13' 121(3) . . ?
C12' C13' H13' 118(3) . . ?
C15 C14 C13 118.6(3) . . ?
C15 C14 H14 120(2) . . ?
C13 C14 H14 122(2) . . ?
C13' C14' C15' 119.6(3) . . ?
C13' C14' H14' 121(2) . . ?
C15' C14' H14' 119(2) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119(2) . . ?
C14 C15 H15 121(2) . . ?
C16' C15' C14' 119.1(3) . . ?
C16' C15' H15' 118(2) . . ?
C14' C15' H15' 122(2) . . ?
N11 C16 C15 119.8(2) . . ?
N11 C16 H16 113(2) . . ?
C15 C16 H16 127(2) . . ?
N11' C16' C15' 120.8(3) . . ?
N11' C16' H16' 117(3) . . ?
C15' C16' H16' 122(3) . . ?
N11 C17 Cl17 112.5(2) . . ?
N11 C17 H17A 108(2) . . ?
Cl17 C17 H17A 109(2) . . ?
N11 C17 H17B 108.5(18) . . ?
Cl17 C17 H17B 107.8(18) . . ?
H17A C17 H17B 111(3) . . ?
N11' C17' Cl7' 111.85(19) . . ?
N11' C17' H7A' 109.7(15) . . ?
Cl7' C17' H7A' 101.9(15) . . ?
N11' C17' H7B' 103(2) . . ?
Cl7' C17' H7B' 112(2) . . ?
H7A' C17' H7B' 118(3) . . ?
C1 B2 B9 107.91(19) . . ?
C1 B2 B6 107.19(18) . . ?
B9 B2 B6 61.25(15) . . ?
C1 B2 B5 54.86(15) . . ?
B9 B2 B5 59.41(15) . . ?
B6 B2 B5 101.98(18) . . ?
C1 B2 B3 54.40(14) . . ?
B9 B2 B3 101.69(18) . . ?
B6 B2 B3 58.73(15) . . ?
B5 B2 B3 89.80(16) . . ?
C1 B2 H2 119.9(13) . . ?
B9 B2 H2 122.4(13) . . ?
B6 B2 H2 124.2(14) . . ?
B5 B2 H2 128.6(14) . . ?
B3 B2 H2 131.3(13) . . ?
C1' B2' B9' 108.1(2) . . ?
C1' B2' B6' 107.7(2) . . ?
B9' B2' B6' 61.63(17) . . ?
C1' B2' B3' 54.59(17) . . ?
B9' B2' B3' 102.29(19) . . ?
B6' B2' B3' 59.10(16) . . ?
C1' B2' B5' 54.85(18) . . ?
B9' B2' B5' 59.55(18) . . ?
B6' B2' B5' 102.7(2) . . ?
B3' B2' B5' 90.29(19) . . ?
C1' B2' H2' 122.7(18) . . ?
B9' B2' H2' 122.6(17) . . ?
B6' B2' H2' 118.3(18) . . ?
B3' B2' H2' 127.5(18) . . ?
B5' B2' H2' 134.1(18) . . ?
C1 B3 B6 108.02(19) . . ?
C1 B3 B7 108.09(19) . . ?
B6 B3 B7 61.48(15) . . ?
C1 B3 B4 54.65(14) . . ?
B6 B3 B4 102.38(18) . . ?
B7 B3 B4 59.50(15) . . ?
C1 B3 B2 54.69(14) . . ?
B6 B3 B2 59.36(14) . . ?
B7 B3 B2 102.35(18) . . ?
B4 B3 B2 89.98(17) . . ?
C1 B3 H3 117.6(14) . . ?
B6 B3 H3 125.1(14) . . ?
B7 B3 H3 124.1(14) . . ?
B4 B3 H3 128.2(13) . . ?
B2 B3 H3 129.6(13) . . ?
C1' B3' B6' 107.9(2) . . ?
C1' B3' B7' 107.7(2) . . ?
B6' B3' B7' 61.27(16) . . ?
C1' B3' B2' 54.84(17) . . ?
B6' B3' B2' 59.10(17) . . ?
B7' B3' B2' 101.68(19) . . ?
C1' B3' B4' 54.65(17) . . ?
B6' B3' B4' 102.1(2) . . ?
B7' B3' B4' 59.11(17) . . ?
B2' B3' B4' 89.8(2) . . ?
C1' B3' H3' 121.5(19) . . ?
B6' B3' H3' 119.4(19) . . ?
B7' B3' H3' 123.9(18) . . ?
B2' B3' H3' 127.4(18) . . ?
B4' B3' H3' 134.0(19) . . ?
C1 B4 B8 107.87(19) . . ?
C1 B4 B7 107.76(18) . . ?
B8 B4 B7 61.23(16) . . ?
C1 B4 B3 54.69(15) . . ?
B8 B4 B3 101.86(17) . . ?
B7 B4 B3 59.09(15) . . ?
C1 B4 B5 55.01(15) . . ?
B8 B4 B5 59.16(15) . . ?
B7 B4 B5 102.17(18) . . ?
B3 B4 B5 90.18(16) . . ?
C1 B4 H4 121.7(16) . . ?
B8 B4 H4 121.7(16) . . ?
B7 B4 H4 121.4(15) . . ?
B3 B4 H4 130.5(16) . . ?
B5 B4 H4 130.6(15) . . ?
C1' B4' B7' 107.6(2) . . ?
C1' B4' B8' 107.9(2) . . ?
B7' B4' B8' 61.57(17) . . ?
C1' B4' B3' 54.60(18) . . ?
B7' B4' B3' 59.04(17) . . ?
B8' B4' B3' 102.3(2) . . ?
C1' B4' B5' 54.86(16) . . ?
B7' B4' B5' 102.2(2) . . ?
B8' B4' B5' 59.24(17) . . ?
B3' B4' B5' 90.18(19) . . ?
C1' B4' H4' 119.8(19) . . ?
B7' B4' H4' 122.1(19) . . ?
B8' B4' H4' 124(2) . . ?
B3' B4' H4' 128(2) . . ?
B5' B4' H4' 131(2) . . ?
C1 B5 B8 107.5(2) . . ?
C1 B5 B9 107.3(2) . . ?
B8 B5 B9 61.32(15) . . ?
C1 B5 B4 54.48(15) . . ?
B8 B5 B4 59.26(15) . . ?
B9 B5 B4 101.99(18) . . ?
C1 B5 B2 54.67(15) . . ?
B8 B5 B2 102.03(18) . . ?
B9 B5 B2 58.96(15) . . ?
B4 B5 B2 90.04(17) . . ?
C1 B5 H5 120.5(16) . . ?
B8 B5 H5 124.1(16) . . ?
B9 B5 H5 121.6(15) . . ?
B4 B5 H5 132.0(14) . . ?
B2 B5 H5 128.0(14) . . ?
C1' B5' B8' 107.5(2) . . ?
C1' B5' B9' 107.2(2) . . ?
B8' B5' B9' 61.19(17) . . ?
C1' B5' B2' 54.73(17) . . ?
B8' B5' B2' 101.7(2) . . ?
B9' B5' B2' 58.69(17) . . ?
C1' B5' B4' 54.54(17) . . ?
B8' B5' B4' 59.07(16) . . ?
B9' B5' B4' 101.6(2) . . ?
B2' B5' B4' 89.7(2) . . ?
C1' B5' H5' 118.1(18) . . ?
B8' B5' H5' 123.7(18) . . ?
B9' B5' H5' 126.0(18) . . ?
B2' B5' H5' 130.8(18) . . ?
B4' B5' H5' 127.8(18) . . ?
B10 B6 B3 111.98(19) . . ?
B10 B6 B2 112.0(2) . . ?
B3 B6 B2 61.91(15) . . ?
B10 B6 B9 57.29(15) . . ?
B3 B6 B9 102.47(18) . . ?
B2 B6 B9 59.18(15) . . ?
B10 B6 B7 57.09(15) . . ?
B3 B6 B7 59.41(15) . . ?
B2 B6 B7 102.68(18) . . ?
B9 B6 B7 90.16(17) . . ?
B10 B6 H6 122.8(18) . . ?
B3 B6 H6 115.6(18) . . ?
B2 B6 H6 117.3(17) . . ?
B9 B6 H6 133.9(17) . . ?
B7 B6 H6 130.9(17) . . ?
B10' B6' B2' 111.5(2) . . ?
B10' B6' B3' 112.0(2) . . ?
B2' B6' B3' 61.81(17) . . ?
B10' B6' B7' 57.21(16) . . ?
B2' B6' B7' 102.2(2) . . ?
B3' B6' B7' 59.37(16) . . ?
B10' B6' B9' 56.91(16) . . ?
B2' B6' B9' 59.01(17) . . ?
B3' B6' B9' 102.4(2) . . ?
B7' B6' B9' 89.83(19) . . ?
B10' B6' H6' 118.2(19) . . ?
B2' B6' H6' 120.9(19) . . ?
B3' B6' H6' 120.1(18) . . ?
B7' B6' H6' 130.6(18) . . ?
B9' B6' H6' 131.5(18) . . ?
B10 B7 B3 111.81(19) . . ?
B10 B7 B4 112.0(2) . . ?
B3 B7 B4 61.42(16) . . ?
B10 B7 B6 57.20(15) . . ?
B3 B7 B6 59.11(14) . . ?
B4 B7 B6 102.07(18) . . ?
B10 B7 B8 57.27(15) . . ?
B3 B7 B8 102.11(19) . . ?
B4 B7 B8 59.25(16) . . ?
B6 B7 B8 89.92(18) . . ?
B10 B7 H7 121.4(13) . . ?
B3 B7 H7 118.4(13) . . ?
B4 B7 H7 117.3(13) . . ?
B6 B7 H7 133.0(13) . . ?
B8 B7 H7 131.3(13) . . ?
B10' B7' B3' 112.4(2) . . ?
B10' B7' B4' 112.0(2) . . ?
B3' B7' B4' 61.85(18) . . ?
B10' B7' B6' 57.60(16) . . ?
B3' B7' B6' 59.37(16) . . ?
B4' B7' B6' 102.7(2) . . ?
B10' B7' B8' 57.11(17) . . ?
B3' B7' B8' 102.6(2) . . ?
B4' B7' B8' 59.28(17) . . ?
B6' B7' B8' 90.38(18) . . ?
B10' B7' H7' 116.8(17) . . ?
B3' B7' H7' 122.0(17) . . ?
B4' B7' H7' 120.2(17) . . ?
B6' B7' H7' 131.8(17) . . ?
B8' B7' H7' 129.0(17) . . ?
B10 B8 B5 112.20(19) . . ?
B10 B8 B4 112.0(2) . . ?
B5 B8 B4 61.59(15) . . ?
B10 B8 B7 57.02(16) . . ?
B5 B8 B7 102.67(19) . . ?
B4 B8 B7 59.51(16) . . ?
B10 B8 B9 57.18(15) . . ?
B5 B8 B9 59.51(15) . . ?
B4 B8 B9 102.35(18) . . ?
B7 B8 B9 90.01(17) . . ?
B10 B8 H8 120.8(15) . . ?
B5 B8 H8 116.8(14) . . ?
B4 B8 H8 119.4(15) . . ?
B7 B8 H8 133.8(14) . . ?
B9 B8 H8 129.9(14) . . ?
B10' B8' B4' 111.9(2) . . ?
B10' B8' B5' 112.1(2) . . ?
B4' B8' B5' 61.69(17) . . ?
B10' B8' B9' 57.03(17) . . ?
B4' B8' B9' 102.2(2) . . ?
B5' B8' B9' 59.48(17) . . ?
B10' B8' B7' 57.11(16) . . ?
B4' B8' B7' 59.15(16) . . ?
B5' B8' B7' 102.2(2) . . ?
B9' B8' B7' 89.50(19) . . ?
B10' B8' H8' 121.1(17) . . ?
B4' B8' H8' 117.7(18) . . ?
B5' B8' H8' 118.2(17) . . ?
B9' B8' H8' 132.8(17) . . ?
B7' B8' H8' 131.6(17) . . ?
B10 B9 B2 112.2(2) . . ?
B10 B9 B5 111.88(19) . . ?
B2 B9 B5 61.63(15) . . ?
B10 B9 B6 57.15(15) . . ?
B2 B9 B6 59.58(15) . . ?
B5 B9 B6 102.37(18) . . ?
B10 B9 B8 57.17(15) . . ?
B2 B9 B8 102.39(18) . . ?
B5 B9 B8 59.17(15) . . ?
B6 B9 B8 89.91(17) . . ?
B10 B9 H9 119.0(18) . . ?
B2 B9 H9 117.6(18) . . ?
B5 B9 H9 121.4(18) . . ?
B6 B9 H9 128.5(18) . . ?
B8 B9 H9 134.2(18) . . ?
B10' B9' B2' 112.4(2) . . ?
B10' B9' B5' 112.2(2) . . ?
B2' B9' B5' 61.76(19) . . ?
B10' B9' B8' 57.26(16) . . ?
B2' B9' B8' 102.5(2) . . ?
B5' B9' B8' 59.33(17) . . ?
B10' B9' B6' 57.54(16) . . ?
B2' B9' B6' 59.35(17) . . ?
B5' B9' B6' 102.6(2) . . ?
B8' B9' B6' 90.30(18) . . ?
B10' B9' H9' 123.2(19) . . ?
B2' B9' H9' 114.8(19) . . ?
B5' B9' H9' 117.0(18) . . ?
B8' B9' H9' 134.5(18) . . ?
B6' B9' H9' 130.5(17) . . ?
B7 B10 B6 65.71(16) . . ?
B7 B10 B8 65.70(17) . . ?
B6 B10 B8 99.97(19) . . ?
B7 B10 B9 100.26(19) . . ?
B6 B10 B9 65.57(16) . . ?
B8 B10 B9 65.65(17) . . ?
B7 B10 H10 130.5(17) . . ?
B6 B10 H10 130.9(17) . . ?
B8 B10 H10 129.1(17) . . ?
B9 B10 H10 129.2(17) . . ?
B9' B10' B8' 65.71(19) . . ?
B9' B10' B7' 99.8(2) . . ?
B8' B10' B7' 65.78(18) . . ?
B9' B10' B6' 65.55(18) . . ?
B8' B10' B6' 100.1(2) . . ?
B7' B10' B6' 65.19(17) . . ?
B9' B10' H10' 129.2(17) . . ?
B8' B10' H10' 130.7(18) . . ?
B7' B10' H10' 131.1(17) . . ?
B6' B10' H10' 129.2(18) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_1m_af110a
_database_code_depnum_ccdc_archive 'CCDC 265349'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H14 B9 N'
_chemical_formula_sum            'C6 H14 B9 N'
_chemical_formula_weight         197.47

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1476(4)
_cell_length_b                   10.8518(5)
_cell_length_c                   13.7392(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 130.476(3)
_cell_angle_gamma                90.00
_cell_volume                     1150.87(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    195(2)
_cell_measurement_reflns_used    7321`
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      26.0

_exptl_crystal_description       needle
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9686
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_process_details   
;
 Using multiple and symmetry-related data measurements via the program SORTAV
 See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      195(2)
_diffrn_radiation_probe          ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Fine-focus Sealed tube'
_diffrn_radiation_collimation    miracol
_diffrn_radiation_polarisn_norm  ?
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_detector       'CCD plate'
_diffrn_measurement_method       
;
   Detector set at 30mm from sample with different 2theta offsets 
   1 degree phi exposures for chi=0 degree settings
   1 degree omega exposures for chi=90 degree settings
;
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9290
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2200
_reflns_number_gt                1843
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
  DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_cell_refinement       
;
  DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_data_reduction        
;
  DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_structure_solution    
;
  SHELXS-97 (Sheldrick, 1986)
;
_computing_structure_refinement  
;
  SHELXS-97 (Sheldrick, 1986)
;
_computing_molecular_graphics    
;
  ORTEP3 for Windows (Farrugia, 1997)
  XSeed (Barbour, 2001)
;
_computing_publication_material  
;
'enCIFer (CCDC, 2002)'
;
_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)+(0.0946P)²+0.2287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         2200
_refine_ls_number_parameters     159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1502
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N16 N 0.28012(16) -0.07087(11) 0.21591(12) 0.0299(3) Uani 1 1 d . . .
H16 H 0.2295 -0.0404 0.2487 0.051(5) Uiso 1 1 d R . .
C1 C 0.05088(18) -0.22192(12) 0.11838(13) 0.0270(4) Uani 1 1 d . . .
C11 C 0.19880(18) -0.16924(12) 0.13687(14) 0.0270(4) Uani 1 1 d . . .
C12 C 0.2602(2) -0.21190(14) 0.07805(15) 0.0340(4) Uani 1 1 d . . .
H12 H 0.1969 -0.2808 0.0175 0.046(5) Uiso 1 1 d R . .
C13 C 0.3995(2) -0.15503(15) 0.10091(16) 0.0379(4) Uani 1 1 d . . .
H13 H 0.4482 -0.1901 0.0592 0.048(5) Uiso 1 1 d R . .
C14 C 0.4790(2) -0.05535(15) 0.18302(16) 0.0363(4) Uani 1 1 d . . .
H14 H 0.5780 -0.0129 0.2026 0.057(6) Uiso 1 1 d R . .
C15 C 0.41576(19) -0.01392(14) 0.23917(15) 0.0336(4) Uani 1 1 d . . .
H15 H 0.4603 0.0526 0.2971 0.042(5) Uiso 1 1 d R . .
B2 B 0.0191(2) -0.21572(15) 0.21899(16) 0.0302(4) Uani 1 1 d . . .
H2 H 0.1218 -0.1663 0.3143 0.040(5) Uiso 1 1 d R . .
B3 B 0.0367(2) -0.35984(15) 0.15480(17) 0.0329(4) Uani 1 1 d . . .
H3 H 0.1524 -0.4245 0.1992 0.045(5) Uiso 1 1 d R . .
B4 B -0.1097(2) -0.29346(15) -0.00759(16) 0.0314(4) Uani 1 1 d . . .
H4 H -0.1068 -0.3132 -0.0889 0.050(5) Uiso 1 1 d R . .
B5 B -0.1266(2) -0.15024(14) 0.05720(16) 0.0288(4) Uani 1 1 d . . .
H5 H -0.1364 -0.0557 0.0245 0.043(5) Uiso 1 1 d R . .
B6 B -0.0943(2) -0.35289(17) 0.20097(18) 0.0362(4) Uani 1 1 d . . .
H6 H -0.0410 -0.4011 0.2957 0.047(5) Uiso 1 1 d R . .
B7 B -0.1860(2) -0.40757(15) 0.04085(17) 0.0330(4) Uani 1 1 d . . .
H7 H -0.2185 -0.5047 -0.0048 0.042(5) Uiso 1 1 d R . .
B8 B -0.3014(2) -0.26039(16) -0.02833(17) 0.0324(4) Uani 1 1 d . . .
H8 H -0.4240 -0.2369 -0.1272 0.038(4) Uiso 1 1 d R . .
B9 B -0.2096(2) -0.20566(17) 0.13162(18) 0.0342(4) Uani 1 1 d . . .
H9 H -0.2549 -0.1344 0.1692 0.050(5) Uiso 1 1 d R . .
B10 B -0.3090(2) -0.34506(17) 0.07154(18) 0.0364(4) Uani 1 1 d . . .
H10 H -0.4255 -0.3828 0.0582 0.056(6) Uiso 1 1 d R . .


_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
N16 C15 1.3444(19) . ?
N16 C11 1.3551(19) . ?
N16 H16 0.9370 . ?
C1 C11 1.4660(19) . ?
C1 B5 1.609(2) . ?
C1 B4 1.610(2) . ?
C1 B2 1.612(2) . ?
C1 B3 1.614(2) . ?
C11 C12 1.381(2) . ?
C12 C13 1.379(2) . ?
C12 H12 0.9845 . ?
C13 C14 1.383(2) . ?
C13 H13 1.0415 . ?
C14 C15 1.361(2) . ?
C14 H14 0.9704 . ?
C15 H15 0.9439 . ?
B2 B9 1.796(2) . ?
B2 B6 1.798(2) . ?
B2 B5 1.835(2) . ?
B2 B3 1.860(2) . ?
B2 H2 1.1475 . ?
B3 B7 1.798(2) . ?
B3 B6 1.808(3) . ?
B3 B4 1.844(2) . ?
B3 H3 1.1455 . ?
B4 B7 1.801(2) . ?
B4 B8 1.809(2) . ?
B4 B5 1.853(2) . ?
B4 H4 1.1572 . ?
B5 B9 1.799(3) . ?
B5 B8 1.803(2) . ?
B5 H5 1.0988 . ?
B6 B10 1.699(3) . ?
B6 B9 1.839(3) . ?
B6 B7 1.844(3) . ?
B6 H6 1.1606 . ?
B7 B10 1.697(3) . ?
B7 B8 1.839(2) . ?
B7 H7 1.1599 . ?
B8 B10 1.694(2) . ?
B8 B9 1.842(2) . ?
B8 H8 1.1245 . ?
B9 B10 1.705(2) . ?
B9 H9 1.1771 . ?
B10 H10 1.1481 . ?

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
C15 N16 C11 123.34(13) . . ?
C15 N16 H16 121.3 . . ?
C11 N16 H16 115.1 . . ?
C11 C1 B5 125.09(12) . . ?
C11 C1 B4 125.62(12) . . ?
B5 C1 B4 70.30(10) . . ?
C11 C1 B2 125.96(12) . . ?
B5 C1 B2 69.44(10) . . ?
B4 C1 B2 108.40(12) . . ?
C11 C1 B3 126.52(12) . . ?
B5 C1 B3 108.39(12) . . ?
B4 C1 B3 69.78(10) . . ?
B2 C1 B3 70.43(10) . . ?
N16 C11 C12 117.48(13) . . ?
N16 C11 C1 117.94(13) . . ?
C12 C11 C1 124.58(13) . . ?
C13 C12 C11 120.11(14) . . ?
C13 C12 H12 122.8 . . ?
C11 C12 H12 117.1 . . ?
C12 C13 C14 120.30(15) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 118.74(15) . . ?
C15 C14 H14 118.1 . . ?
C13 C14 H14 123.2 . . ?
N16 C15 C14 120.01(14) . . ?
N16 C15 H15 114.1 . . ?
C14 C15 H15 125.9 . . ?
C1 B2 B9 108.70(12) . . ?
C1 B2 B6 108.30(12) . . ?
B9 B2 B6 61.57(10) . . ?
C1 B2 B5 55.22(9) . . ?
B9 B2 B5 59.40(10) . . ?
B6 B2 B5 102.32(11) . . ?
C1 B2 B3 54.84(9) . . ?
B9 B2 B3 102.38(11) . . ?
B6 B2 B3 59.23(10) . . ?
B5 B2 B3 90.07(10) . . ?
C1 B2 H2 117.3 . . ?
B9 B2 H2 123.8 . . ?
B6 B2 H2 124.8 . . ?
B5 B2 H2 128.5 . . ?
B3 B2 H2 129.7 . . ?
C1 B3 B7 108.16(12) . . ?
C1 B3 B6 107.68(12) . . ?
B7 B3 B6 61.49(10) . . ?
C1 B3 B4 55.01(9) . . ?
B7 B3 B4 59.26(9) . . ?
B6 B3 B4 102.10(12) . . ?
C1 B3 B2 54.72(8) . . ?
B7 B3 B2 101.64(11) . . ?
B6 B3 B2 58.67(9) . . ?
B4 B3 B2 89.73(10) . . ?
C1 B3 H3 117.8 . . ?
B7 B3 H3 124.2 . . ?
B6 B3 H3 124.8 . . ?
B4 B3 H3 128.8 . . ?
B2 B3 H3 130.0 . . ?
C1 B4 B7 108.20(12) . . ?
C1 B4 B8 107.95(12) . . ?
B7 B4 B8 61.23(9) . . ?
C1 B4 B3 55.21(9) . . ?
B7 B4 B3 59.10(9) . . ?
B8 B4 B3 101.99(12) . . ?
C1 B4 B5 54.83(8) . . ?
B7 B4 B5 101.73(11) . . ?
B8 B4 B5 58.96(9) . . ?
B3 B4 B5 89.98(11) . . ?
C1 B4 H4 119.0 . . ?
B7 B4 H4 121.1 . . ?
B8 B4 H4 125.7 . . ?
B3 B4 H4 126.2 . . ?
B5 B4 H4 133.4 . . ?
C1 B5 B9 108.65(12) . . ?
C1 B5 B8 108.29(11) . . ?
B9 B5 B8 61.52(10) . . ?
C1 B5 B2 55.34(9) . . ?
B9 B5 B2 59.23(10) . . ?
B8 B5 B2 102.19(11) . . ?
C1 B5 B4 54.87(9) . . ?
B9 B5 B4 102.47(11) . . ?
B8 B5 B4 59.29(9) . . ?
B2 B5 B4 90.23(10) . . ?
C1 B5 H5 116.0 . . ?
B9 B5 H5 126.4 . . ?
B8 B5 H5 124.3 . . ?
B2 B5 H5 130.2 . . ?
B4 B5 H5 126.8 . . ?
B10 B6 B2 111.97(13) . . ?
B10 B6 B3 111.73(13) . . ?
B2 B6 B3 62.10(10) . . ?
B10 B6 B9 57.44(10) . . ?
B2 B6 B9 59.16(9) . . ?
B3 B6 B9 102.71(11) . . ?
B10 B6 B7 57.06(10) . . ?
B2 B6 B7 102.29(12) . . ?
B3 B6 B7 58.98(10) . . ?
B9 B6 B7 90.16(11) . . ?
B10 B6 H6 123.0 . . ?
B2 B6 H6 115.3 . . ?
B3 B6 H6 117.5 . . ?
B9 B6 H6 130.5 . . ?
B7 B6 H6 134.4 . . ?
B10 B7 B3 112.34(13) . . ?
B10 B7 B4 112.26(12) . . ?
B3 B7 B4 61.64(10) . . ?
B10 B7 B8 57.11(10) . . ?
B3 B7 B8 102.63(11) . . ?
B4 B7 B8 59.60(9) . . ?
B10 B7 B6 57.17(10) . . ?
B3 B7 B6 59.53(10) . . ?
B4 B7 B6 102.39(11) . . ?
B8 B7 B6 89.78(11) . . ?
B10 B7 H7 120.1 . . ?
B3 B7 H7 119.2 . . ?
B4 B7 H7 117.7 . . ?
B8 B7 H7 130.4 . . ?
B6 B7 H7 133.2 . . ?
B10 B8 B5 111.99(12) . . ?
B10 B8 B4 111.99(12) . . ?
B5 B8 B4 61.75(9) . . ?
B10 B8 B7 57.23(10) . . ?
B5 B8 B7 102.25(11) . . ?
B4 B8 B7 59.17(9) . . ?
B10 B8 B9 57.45(10) . . ?
B5 B8 B9 59.15(9) . . ?
B4 B8 B9 102.54(11) . . ?
B7 B8 B9 90.24(11) . . ?
B10 B8 H8 120.3 . . ?
B5 B8 H8 119.1 . . ?
B4 B8 H8 118.0 . . ?
B7 B8 H8 131.0 . . ?
B9 B8 H8 132.4 . . ?
B10 B9 B2 111.80(13) . . ?
B10 B9 B5 111.68(13) . . ?
B2 B9 B5 61.37(9) . . ?
B10 B9 B6 57.14(10) . . ?
B2 B9 B6 59.27(10) . . ?
B5 B9 B6 102.09(12) . . ?
B10 B9 B8 56.92(10) . . ?
B2 B9 B8 102.16(11) . . ?
B5 B9 B8 59.34(9) . . ?
B6 B9 B8 89.82(11) . . ?
B10 B9 H9 121.3 . . ?
B2 B9 H9 116.8 . . ?
B5 B9 H9 119.4 . . ?
B6 B9 H9 130.0 . . ?
B8 B9 H9 134.2 . . ?
B8 B10 B7 65.66(11) . . ?
B8 B10 B6 99.97(12) . . ?
B7 B10 B6 65.78(11) . . ?
B8 B10 B9 65.63(11) . . ?
B7 B10 B9 100.13(12) . . ?
B6 B10 B9 65.42(11) . . ?
B8 B10 H10 130.4 . . ?
B7 B10 H10 131.7 . . ?
B6 B10 H10 129.6 . . ?
B9 B10 H10 128.2 . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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_1j_AF79Ai
_database_code_depnum_ccdc_archive 'CCDC 265351'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C7 H15 B9 N3), 4(C8 H20 N), 2Br'
_chemical_formula_sum            'C46 H110 B18 Br2 N10'
_chemical_formula_weight         1157.84

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.06020(10)
_cell_length_b                   16.88030(10)
_cell_length_c                   22.9672(2)
_cell_angle_alpha                104.577(5)
_cell_angle_beta                 92.623(4)
_cell_angle_gamma                90.179(5)
_cell_volume                     3395.56(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12321
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      26.00

_exptl_crystal_description       prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4969
_exptl_absorpt_correction_T_max  0.9187
_exptl_absorpt_process_details   
;
 Using multiple and symmetry-related data measurements via the program SORTAV
 See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_detector       'CCD plate'
_diffrn_measurement_method       
;
   Detector set at 30mm from sample with different 2theta offsets 
   1 degree phi exposures for chi=0 degree settings
   1 degree omega exposures for chi=90 degree settings
;
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42246
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13239
_reflns_number_gt                10459
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
  DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_cell_refinement       
;
  DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_data_reduction        
;
  DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_structure_solution    
;
  SHELXS-97 (Sheldrick, 1986)
;
_computing_structure_refinement  
;
  SHELXS-97 (Sheldrick, 1986)
;
_computing_molecular_graphics    
;
  ORTEP3 for Windows (Farrugia, 1997)
  XSeed (Barbour, 2001)
;
_computing_publication_material  
;
 'enCIFer (CCDC, 2002)'
;
_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)+(0.0654P)²+2.9989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         13239
_refine_ls_number_parameters     853
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1563
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br20 Br 0.83423(4) 0.35590(2) 0.547211(16) 0.04708(12) Uani 1 1 d . . .
Br21 Br 1.33227(3) 0.14821(2) 0.458528(15) 0.04126(11) Uani 1 1 d . . .
N11 N 1.0082(3) 0.4617(2) 0.75172(13) 0.0524(8) Uani 1 1 d . . .
N11' N 1.4673(3) 0.0492(2) 0.25153(13) 0.0571(8) Uani 1 1 d . . .
N12 N 1.1378(3) 0.4871(2) 0.75083(12) 0.0461(7) Uani 1 1 d . . .
N12' N 1.6007(3) 0.0283(2) 0.25186(14) 0.0545(8) Uani 1 1 d . . .
N19 N 1.4767(3) 0.3122(2) 0.56498(15) 0.0550(8) Uani 1 1 d . . .
H19A H 1.5705 0.3254 0.5641 0.066 Uiso 1 1 calc R . .
H19B H 1.4358 0.2728 0.5360 0.066 Uiso 1 1 calc R . .
N19' N 1.9678(3) 0.1912(2) 0.44660(16) 0.0582(8) Uani 1 1 d . . .
H19C H 2.0616 0.1782 0.4481 0.070 Uiso 1 1 calc R . .
H19D H 1.9314 0.2277 0.4767 0.070 Uiso 1 1 calc R . .
N30 N 1.7357(3) 0.12673(17) 0.60816(11) 0.0387(6) Uani 1 1 d . . .
N40 N 0.7925(3) 0.62979(17) 0.60567(12) 0.0414(6) Uani 1 1 d . . .
N60 N 1.2453(4) 0.2967(3) 0.8696(2) 0.110(2) Uani 1 1 d . . .
N80 N 1.6839(4) 0.2106(2) 0.1229(2) 0.0836(14) Uani 1 1 d . . .
C1 C 0.9246(4) 0.5107(3) 0.79916(15) 0.0524(9) Uani 1 1 d . . .
C1' C 1.3811(4) -0.0019(3) 0.20169(16) 0.0589(11) Uani 1 1 d . . .
C13 C 1.2190(4) 0.4390(2) 0.70342(15) 0.0429(7) Uani 1 1 d . . .
C13' C 1.6891(4) 0.0751(2) 0.30108(16) 0.0492(9) Uani 1 1 d . . .
C14 C 1.1572(4) 0.3756(2) 0.65738(15) 0.0419(7) Uani 1 1 d . . .
H14 H 1.0552 0.3621 0.6569 0.050 Uiso 1 1 calc R . .
C14' C 1.6348(4) 0.1338(2) 0.34927(16) 0.0467(8) Uani 1 1 d . . .
H14' H 1.5325 0.1460 0.3495 0.056 Uiso 1 1 calc R . .
C15 C 1.2438(4) 0.3325(2) 0.61249(15) 0.0434(7) Uani 1 1 d . . .
H15 H 1.2015 0.2885 0.5820 0.052 Uiso 1 1 calc R . .
C15' C 1.7274(3) 0.1740(2) 0.39624(17) 0.0457(8) Uani 1 1 d . . .
H15' H 1.6891 0.2149 0.4281 0.055 Uiso 1 1 calc R . .
C16 C 1.3941(3) 0.3532(2) 0.61154(15) 0.0409(7) Uani 1 1 d . . .
C16' C 1.8797(4) 0.1553(2) 0.39805(18) 0.0472(8) Uani 1 1 d . . .
C17 C 1.4557(4) 0.4159(2) 0.65805(15) 0.0431(7) Uani 1 1 d . . .
H17 H 1.5579 0.4292 0.6589 0.052 Uiso 1 1 calc R . .
C17' C 1.9336(4) 0.0968(2) 0.34904(18) 0.0503(9) Uani 1 1 d . . .
H17' H 2.0358 0.0843 0.3486 0.060 Uiso 1 1 calc R . .
C18 C 1.3684(4) 0.4591(2) 0.70316(16) 0.0483(8) Uani 1 1 d . . .
H18 H 1.4107 0.5026 0.7341 0.058 Uiso 1 1 calc R . .
C18' C 1.8397(4) 0.0574(3) 0.30146(18) 0.0549(10) Uani 1 1 d . . .
H18' H 1.8777 0.0178 0.2687 0.066 Uiso 1 1 calc R . .
C31 C 1.8796(4) 0.0831(3) 0.61377(18) 0.0540(9) Uani 1 1 d . . .
H31A H 1.8693 0.0261 0.5888 0.065 Uiso 1 1 calc R . .
H31B H 1.8963 0.0806 0.6562 0.065 Uiso 1 1 calc R . .
C32 C 2.0149(4) 0.1222(3) 0.5951(2) 0.0719(13) Uani 1 1 d . . .
H32A H 2.0034 0.1211 0.5523 0.108 Uiso 1 1 calc R . .
H32B H 2.1030 0.0917 0.6020 0.108 Uiso 1 1 calc R . .
H32C H 2.0255 0.1791 0.6190 0.108 Uiso 1 1 calc R . .
C33 C 1.7430(4) 0.2153(2) 0.64358(16) 0.0510(9) Uani 1 1 d . . .
H33A H 1.6452 0.2399 0.6397 0.061 Uiso 1 1 calc R . .
H33B H 1.8154 0.2448 0.6254 0.061 Uiso 1 1 calc R . .
C34 C 1.7858(6) 0.2286(3) 0.71011(17) 0.0750(13) Uani 1 1 d . . .
H34A H 1.7136 0.2009 0.7289 0.113 Uiso 1 1 calc R . .
H34B H 1.7875 0.2874 0.7296 0.113 Uiso 1 1 calc R . .
H34C H 1.8841 0.2062 0.7147 0.113 Uiso 1 1 calc R . .
C35 C 1.6174(4) 0.0790(2) 0.63059(15) 0.0441(7) Uani 1 1 d . . .
H35A H 1.6146 0.0222 0.6051 0.053 Uiso 1 1 calc R . .
H35B H 1.6472 0.0767 0.6721 0.053 Uiso 1 1 calc R . .
C36 C 1.4633(4) 0.1125(3) 0.63093(17) 0.0549(9) Uani 1 1 d . . .
H36A H 1.4645 0.1695 0.6548 0.082 Uiso 1 1 calc R . .
H36B H 1.3975 0.0798 0.6487 0.082 Uiso 1 1 calc R . .
H36C H 1.4278 0.1099 0.5895 0.082 Uiso 1 1 calc R . .
C37 C 1.7002(4) 0.1281(2) 0.54267(14) 0.0390(7) Uani 1 1 d . . .
H37A H 1.5995 0.1498 0.5398 0.047 Uiso 1 1 calc R . .
H37B H 1.7698 0.1668 0.5318 0.047 Uiso 1 1 calc R . .
C38 C 1.7077(5) 0.0477(2) 0.49731(16) 0.0565(9) Uani 1 1 d . . .
H38A H 1.8108 0.0306 0.4937 0.085 Uiso 1 1 calc R . .
H38B H 1.6674 0.0532 0.4582 0.085 Uiso 1 1 calc R . .
H38C H 1.6498 0.0066 0.5103 0.085 Uiso 1 1 calc R . .
C41 C 0.9148(4) 0.5824(2) 0.62912(17) 0.0497(8) Uani 1 1 d . . .
H41A H 0.8932 0.5804 0.6706 0.060 Uiso 1 1 calc R . .
H41B H 0.9121 0.5254 0.6039 0.060 Uiso 1 1 calc R . .
C42 C 1.0697(4) 0.6167(3) 0.6301(2) 0.0628(10) Uani 1 1 d . . .
H42A H 1.0958 0.6151 0.5889 0.094 Uiso 1 1 calc R . .
H42B H 1.1395 0.5837 0.6475 0.094 Uiso 1 1 calc R . .
H42C H 1.0740 0.6734 0.6545 0.094 Uiso 1 1 calc R . .
C43 C 0.7944(5) 0.7189(2) 0.64037(17) 0.0568(10) Uani 1 1 d . . .
H43A H 0.8910 0.7436 0.6356 0.068 Uiso 1 1 calc R . .
H43B H 0.7170 0.7478 0.6222 0.068 Uiso 1 1 calc R . .
C44 C 0.7699(8) 0.7333(3) 0.7064(2) 0.0940(19) Uani 1 1 d . . .
H44A H 0.6790 0.7049 0.7119 0.141 Uiso 1 1 calc R . .
H44B H 0.7610 0.7921 0.7244 0.141 Uiso 1 1 calc R . .
H44C H 0.8537 0.7121 0.7261 0.141 Uiso 1 1 calc R . .
C45 C 0.6491(4) 0.5870(2) 0.61175(16) 0.0473(8) Uani 1 1 d . . .
H45A H 0.6409 0.5867 0.6545 0.057 Uiso 1 1 calc R . .
H45B H 0.6534 0.5294 0.5881 0.057 Uiso 1 1 calc R . .
C46 C 0.5106(4) 0.6249(3) 0.5912(2) 0.0645(11) Uani 1 1 d . . .
H46A H 0.5038 0.6818 0.6148 0.097 Uiso 1 1 calc R . .
H46B H 0.4235 0.5938 0.5972 0.097 Uiso 1 1 calc R . .
H46C H 0.5152 0.6236 0.5484 0.097 Uiso 1 1 calc R . .
C47 C 0.8130(4) 0.6288(2) 0.53998(15) 0.0440(8) Uani 1 1 d . . .
H47A H 0.7419 0.6672 0.5284 0.053 Uiso 1 1 calc R . .
H47B H 0.9136 0.6499 0.5368 0.053 Uiso 1 1 calc R . .
C48 C 0.7938(5) 0.5484(2) 0.49595(17) 0.0553(9) Uani 1 1 d . . .
H48A H 0.8533 0.5076 0.5097 0.083 Uiso 1 1 calc R . .
H48B H 0.8259 0.5527 0.4567 0.083 Uiso 1 1 calc R . .
H48C H 0.6894 0.5317 0.4923 0.083 Uiso 1 1 calc R . .
C61 C 1.0964(7) 0.3441(4) 0.8646(3) 0.0450(15) Uani 0.50 1 d P . .
H61A H 1.1166 0.4009 0.8624 0.054 Uiso 0.50 1 calc PR . .
H61B H 1.0347 0.3157 0.8287 0.054 Uiso 0.50 1 calc PR . .
C62 C 1.022(3) 0.3428(14) 0.9223(11) 0.058(5) Uani 0.50 1 d P . .
H62A H 1.0359 0.2893 0.9310 0.087 Uiso 0.50 1 calc PR . .
H62B H 0.9160 0.3526 0.9175 0.087 Uiso 0.50 1 calc PR . .
H62C H 1.0657 0.3857 0.9557 0.087 Uiso 0.50 1 calc PR . .
C63 C 1.1575(8) 0.3410(4) 0.9302(3) 0.0448(15) Uani 0.50 1 d P . .
H63A H 1.2051 0.3238 0.9646 0.054 Uiso 0.50 1 calc PR . .
H63B H 1.1740 0.4008 0.9379 0.054 Uiso 0.50 1 calc PR . .
C64 C 0.996(3) 0.3262(15) 0.9309(12) 0.059(5) Uani 0.50 1 d P . .
H64A H 0.9485 0.3293 0.8923 0.089 Uiso 0.50 1 calc PR . .
H64B H 0.9541 0.3678 0.9635 0.089 Uiso 0.50 1 calc PR . .
H64C H 0.9779 0.2717 0.9372 0.089 Uiso 0.50 1 calc PR . .
C65 C 1.3410(9) 0.3406(5) 0.9173(4) 0.0480(17) Uani 0.50 1 d P . .
H65A H 1.4404 0.3180 0.9082 0.058 Uiso 0.50 1 calc PR . .
H65B H 1.3120 0.3237 0.9535 0.058 Uiso 0.50 1 calc PR . .
C66 C 1.3634(10) 0.4327(5) 0.9375(3) 0.0564(19) Uani 0.50 1 d P . .
H66A H 1.4316 0.4502 0.9111 0.085 Uiso 0.50 1 calc PR . .
H66B H 1.4048 0.4479 0.9790 0.085 Uiso 0.50 1 calc PR . .
H66C H 1.2682 0.4595 0.9354 0.085 Uiso 0.50 1 calc PR . .
C67 C 1.4006(8) 0.3023(6) 0.8923(4) 0.056(2) Uani 0.50 1 d P . .
H67A H 1.4599 0.2581 0.8679 0.067 Uiso 0.50 1 calc PR . .
H67B H 1.4091 0.3001 0.9350 0.067 Uiso 0.50 1 calc PR . .
C68 C 1.4470(12) 0.3843(7) 0.8853(7) 0.102(4) Uani 0.50 1 d P . .
H68A H 1.4136 0.3898 0.8453 0.153 Uiso 0.50 1 calc PR . .
H68B H 1.5550 0.3897 0.8897 0.153 Uiso 0.50 1 calc PR . .
H68C H 1.4030 0.4273 0.9163 0.153 Uiso 0.50 1 calc PR . .
C69 C 1.3196(8) 0.3367(4) 0.8080(3) 0.0424(14) Uani 0.50 1 d P . .
H69A H 1.2535 0.3189 0.7715 0.051 Uiso 0.50 1 calc PR . .
H69B H 1.3206 0.3973 0.8202 0.051 Uiso 0.50 1 calc PR . .
C70 C 1.4736(9) 0.3073(5) 0.7935(4) 0.059(2) Uani 0.50 1 d P . .
H70A H 1.5403 0.3268 0.8291 0.089 Uiso 0.50 1 calc PR . .
H70B H 1.5076 0.3286 0.7604 0.089 Uiso 0.50 1 calc PR . .
H70C H 1.4732 0.2473 0.7815 0.089 Uiso 0.50 1 calc PR . .
C71 C 1.2466(8) 0.2166(5) 0.8471(4) 0.0500(17) Uani 0.50 1 d P . .
H71A H 1.1950 0.1927 0.8759 0.060 Uiso 0.50 1 calc PR . .
H71B H 1.3513 0.2007 0.8496 0.060 Uiso 0.50 1 calc PR . .
C72 C 1.1870(9) 0.1707(5) 0.7852(4) 0.061(2) Uani 0.50 1 d P . .
H72A H 1.0860 0.1883 0.7786 0.091 Uiso 0.50 1 calc PR . .
H72B H 1.1867 0.1118 0.7824 0.091 Uiso 0.50 1 calc PR . .
H72C H 1.2498 0.1824 0.7547 0.091 Uiso 0.50 1 calc PR . .
C73 C 1.1753(10) 0.2938(6) 0.8206(4) 0.061(2) Uani 0.50 1 d P . .
H73A H 1.1575 0.3503 0.8171 0.074 Uiso 0.50 1 calc PR . .
H73B H 1.0780 0.2670 0.8205 0.074 Uiso 0.50 1 calc PR . .
C74 C 1.2576(15) 0.2473(8) 0.7663(4) 0.095(4) Uani 0.50 1 d P . .
H74A H 1.3599 0.2677 0.7697 0.142 Uiso 0.50 1 calc PR . .
H74B H 1.2088 0.2555 0.7293 0.142 Uiso 0.50 1 calc PR . .
H74C H 1.2572 0.1888 0.7649 0.142 Uiso 0.50 1 calc PR . .
C75 C 1.2088(9) 0.1951(4) 0.8814(3) 0.0490(16) Uani 0.50 1 d P . .
H75A H 1.1017 0.1839 0.8726 0.059 Uiso 0.50 1 calc PR . .
H75B H 1.2604 0.1554 0.8499 0.059 Uiso 0.50 1 calc PR . .
C76 C 1.2465(8) 0.1727(5) 0.9406(4) 0.0531(18) Uani 0.50 1 d P . .
H76A H 1.3521 0.1827 0.9513 0.080 Uiso 0.50 1 calc PR . .
H76B H 1.2230 0.1147 0.9361 0.080 Uiso 0.50 1 calc PR . .
H76C H 1.1886 0.2062 0.9725 0.080 Uiso 0.50 1 calc PR . .
C81 C 1.6541(7) 0.3006(4) 0.1082(3) 0.0400(14) Uani 0.50 1 d P . .
H81A H 1.5477 0.3120 0.1135 0.048 Uiso 0.50 1 calc PR . .
H81B H 1.7089 0.3420 0.1402 0.048 Uiso 0.50 1 calc PR . .
C82 C 1.6911(15) 0.3179(8) 0.0476(6) 0.044(2) Uani 0.50 1 d P . .
H82A H 1.7945 0.3044 0.0395 0.067 Uiso 0.50 1 calc PR . .
H82B H 1.6758 0.3760 0.0497 0.067 Uiso 0.50 1 calc PR . .
H82C H 1.6267 0.2844 0.0153 0.067 Uiso 0.50 1 calc PR . .
C83 C 1.7897(8) 0.2347(5) 0.0880(3) 0.0491(17) Uani 0.50 1 d P . .
H83A H 1.8199 0.1873 0.0560 0.059 Uiso 0.50 1 calc PR . .
H83B H 1.8783 0.2582 0.1134 0.059 Uiso 0.50 1 calc PR . .
C84 C 1.7155(15) 0.2992(8) 0.0605(6) 0.046(3) Uani 0.50 1 d P . .
H84A H 1.6140 0.2815 0.0466 0.069 Uiso 0.50 1 calc PR . .
H84B H 1.7710 0.3059 0.0264 0.069 Uiso 0.50 1 calc PR . .
H84C H 1.7140 0.3515 0.0910 0.069 Uiso 0.50 1 calc PR . .
C85 C 1.8284(8) 0.1875(5) 0.1047(3) 0.0466(16) Uani 0.50 1 d P . .
H85A H 1.9012 0.2273 0.1294 0.056 Uiso 0.50 1 calc PR . .
H85B H 1.8368 0.1883 0.0620 0.056 Uiso 0.50 1 calc PR . .
C86 C 1.8620(10) 0.1035(6) 0.1119(4) 0.067(2) Uani 0.50 1 d P . .
H86A H 1.8315 0.0990 0.1514 0.100 Uiso 0.50 1 calc PR . .
H86B H 1.9683 0.0941 0.1090 0.100 Uiso 0.50 1 calc PR . .
H86C H 1.8080 0.0626 0.0801 0.100 Uiso 0.50 1 calc PR . .
C87 C 1.7890(8) 0.1452(4) 0.1579(3) 0.0466(16) Uani 0.50 1 d P . .
H87A H 1.7240 0.1269 0.1857 0.056 Uiso 0.50 1 calc PR . .
H87B H 1.8126 0.0959 0.1261 0.056 Uiso 0.50 1 calc PR . .
C88 C 1.9326(8) 0.1768(5) 0.1931(4) 0.0572(19) Uani 0.50 1 d P . .
H88A H 1.9981 0.1974 0.1673 0.086 Uiso 0.50 1 calc PR . .
H88B H 1.9809 0.1323 0.2066 0.086 Uiso 0.50 1 calc PR . .
H88C H 1.9112 0.2213 0.2282 0.086 Uiso 0.50 1 calc PR . .
C89 C 1.6101(8) 0.2040(4) 0.1706(3) 0.0446(15) Uani 0.50 1 d P . .
H89A H 1.6354 0.1491 0.1757 0.054 Uiso 0.50 1 calc PR . .
H89B H 1.5050 0.2000 0.1562 0.054 Uiso 0.50 1 calc PR . .
C90 C 1.6097(10) 0.2638(6) 0.2411(4) 0.059(2) Uani 0.50 1 d P . .
H90A H 1.6752 0.2408 0.2676 0.088 Uiso 0.50 1 calc PR . .
H90B H 1.5091 0.2665 0.2554 0.088 Uiso 0.50 1 calc PR . .
H90C H 1.6445 0.3190 0.2416 0.088 Uiso 0.50 1 calc PR . .
C91 C 1.6739(8) 0.2854(4) 0.1858(3) 0.0456(16) Uani 0.50 1 d P . .
H91A H 1.7479 0.3290 0.1870 0.055 Uiso 0.50 1 calc PR . .
H91B H 1.5743 0.3097 0.1885 0.055 Uiso 0.50 1 calc PR . .
C92 C 1.6987(12) 0.2535(6) 0.2262(4) 0.062(2) Uani 0.50 1 d P . .
H92A H 1.6716 0.1953 0.2129 0.093 Uiso 0.50 1 calc PR . .
H92B H 1.6407 0.2799 0.2606 0.093 Uiso 0.50 1 calc PR . .
H92C H 1.8042 0.2593 0.2382 0.093 Uiso 0.50 1 calc PR . .
C93 C 1.5522(8) 0.1713(5) 0.1077(3) 0.0489(16) Uani 0.50 1 d P . .
H93A H 1.4754 0.2115 0.1038 0.059 Uiso 0.50 1 calc PR . .
H93B H 1.5250 0.1458 0.1401 0.059 Uiso 0.50 1 calc PR . .
C94 C 1.5560(9) 0.1085(7) 0.0514(4) 0.0536(19) Uani 0.50 1 d P . .
H94A H 1.5969 0.1319 0.0205 0.080 Uiso 0.50 1 calc PR . .
H94B H 1.4555 0.0878 0.0384 0.080 Uiso 0.50 1 calc PR . .
H94C H 1.6181 0.0634 0.0572 0.080 Uiso 0.50 1 calc PR . .
C95 C 1.5778(9) 0.1554(5) 0.0604(4) 0.0456(18) Uani 0.50 1 d P . .
H95A H 1.6280 0.1601 0.0240 0.055 Uiso 0.50 1 calc PR . .
H95B H 1.5808 0.0971 0.0612 0.055 Uiso 0.50 1 calc PR . .
C96 C 1.4178(8) 0.1765(5) 0.0521(3) 0.0507(17) Uani 0.50 1 d P . .
H96A H 1.3667 0.1774 0.0889 0.076 Uiso 0.50 1 calc PR . .
H96B H 1.3711 0.1352 0.0184 0.076 Uiso 0.50 1 calc PR . .
H96C H 1.4118 0.2304 0.0435 0.076 Uiso 0.50 1 calc PR . .
B2 B 0.9671(5) 0.5387(4) 0.86998(19) 0.0588(12) Uani 1 1 d . . .
H2 H 1.0763 0.5243 0.8895 0.071 Uiso 1 1 calc R . .
B2' B 1.4235(6) -0.0324(3) 0.13284(19) 0.0604(12) Uani 1 1 d . . .
H2' H 1.5325 -0.0171 0.1170 0.072 Uiso 1 1 calc R . .
B3 B 0.9206(4) 0.6085(3) 0.82279(18) 0.0531(11) Uani 1 1 d . . .
H3 H 0.9930 0.6497 0.8047 0.064 Uiso 1 1 calc R . .
B3' B 1.3756(5) -0.0994(3) 0.1810(2) 0.0546(11) Uani 1 1 d . . .
H3' H 1.4476 -0.1376 0.2037 0.065 Uiso 1 1 calc R . .
B4 B 0.7619(4) 0.5422(4) 0.78695(19) 0.0626(14) Uani 1 1 d . . .
H4 H 0.7084 0.5307 0.7406 0.075 Uiso 1 1 calc R . .
B4' B 1.2177(5) -0.0350(4) 0.2080(2) 0.0727(16) Uani 1 1 d . . .
H4' H 1.1637 -0.0213 0.2523 0.087 Uiso 1 1 calc R . .
B5 B 0.8061(5) 0.4709(4) 0.8337(2) 0.0713(16) Uani 1 1 d . . .
H5 H 0.7878 0.4032 0.8246 0.086 Uiso 1 1 calc R . .
B5' B 1.2628(7) 0.0326(4) 0.1605(2) 0.0800(18) Uani 1 1 d . . .
H5' H 1.2446 0.0997 0.1667 0.096 Uiso 1 1 calc R . .
B6 B 0.8783(5) 0.6337(4) 0.9012(2) 0.0654(14) Uani 1 1 d . . .
H6 H 0.9409 0.6840 0.9344 0.078 Uiso 1 1 calc R . .
B6' B 1.3334(6) -0.1302(3) 0.10107(19) 0.0596(12) Uani 1 1 d . . .
H6' H 1.3963 -0.1807 0.0718 0.071 Uiso 1 1 calc R . .
B7 B 0.7349(5) 0.6371(4) 0.8426(2) 0.0724(16) Uani 1 1 d . . .
H7 H 0.6830 0.6902 0.8289 0.087 Uiso 1 1 calc R . .
B7' B 1.1902(5) -0.1335(4) 0.1542(2) 0.0635(13) Uani 1 1 d . . .
H7' H 1.1381 -0.1859 0.1678 0.076 Uiso 1 1 calc R . .
B8 B 0.6546(5) 0.5411(5) 0.8511(2) 0.084(2) Uani 1 1 d . . .
H8 H 0.5379 0.5173 0.8441 0.101 Uiso 1 1 calc R . .
B8' B 1.1110(7) -0.0405(4) 0.1392(2) 0.093(2) Uani 1 1 d . . .
H8' H 0.9942 -0.0187 0.1407 0.111 Uiso 1 1 calc R . .
B9 B 0.7981(5) 0.5371(5) 0.9093(2) 0.0783(19) Uani 1 1 d . . .
H9 H 0.7971 0.5095 0.9488 0.094 Uiso 1 1 calc R . .
B9' B 1.2539(8) -0.0372(3) 0.0865(2) 0.087(2) Uani 1 1 d . . .
H9' H 1.2525 -0.0123 0.0457 0.104 Uiso 1 1 calc R . .
B10 B 0.6959(5) 0.6205(5) 0.9105(2) 0.087(2) Uani 1 1 d . . .
H10 H 0.6232 0.6552 0.9460 0.104 Uiso 1 1 calc R . .
B10' B 1.1530(7) -0.1222(4) 0.0832(2) 0.0756(17) Uani 1 1 d . . .
H10' H 1.0817 -0.1602 0.0452 0.091 Uiso 1 1 calc R . .


_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
N11 N12 1.251(4) . ?
N11 C1 1.438(5) . ?
N11' N12' 1.260(4) . ?
N11' C1' 1.443(5) . ?
N12 C13 1.421(5) . ?
N12' C13' 1.417(5) . ?
N19 C16 1.373(5) . ?
N19 H19A 0.8800 . ?
N19 H19B 0.8800 . ?
N19' C16' 1.350(5) . ?
N19' H19C 0.8800 . ?
N19' H19D 0.8800 . ?
N30 C33 1.511(5) . ?
N30 C31 1.516(4) . ?
N30 C35 1.522(4) . ?
N30 C37 1.530(4) . ?
N40 C45 1.513(4) . ?
N40 C43 1.515(5) . ?
N40 C47 1.524(4) . ?
N40 C41 1.525(4) . ?
N60 C73 1.257(9) . ?
N60 C71 1.322(9) . ?
N60 C65 1.414(8) . ?
N60 C67 1.472(8) . ?
N60 C61 1.584(7) . ?
N60 C63 1.646(8) . ?
N60 C75 1.835(9) . ?
N60 C69 1.864(9) . ?
N80 C89 1.337(7) . ?
N80 C93 1.352(8) . ?
N80 C83 1.398(7) . ?
N80 C85 1.418(7) . ?
N80 C81 1.656(7) . ?
N80 C91 1.669(8) . ?
N80 C95 1.745(9) . ?
N80 C87 1.778(8) . ?
C1 B2 1.604(5) . ?
C1 B3 1.604(7) . ?
C1 B5 1.604(5) . ?
C1 B4 1.606(6) . ?
C1' B3' 1.594(7) . ?
C1' B2' 1.600(5) . ?
C1' B5' 1.604(5) . ?
C1' B4' 1.606(7) . ?
C13 C18 1.395(5) . ?
C13 C14 1.396(5) . ?
C13' C14' 1.396(5) . ?
C13' C18' 1.398(5) . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C14' C15' 1.368(5) . ?
C14' H14' 0.9500 . ?
C15 C16 1.407(4) . ?
C15 H15 0.9500 . ?
C15' C16' 1.418(4) . ?
C15' H15' 0.9500 . ?
C16 C17 1.395(5) . ?
C16' C17' 1.405(5) . ?
C17 C18 1.389(5) . ?
C17 H17 0.9500 . ?
C17' C18' 1.381(6) . ?
C17' H17' 0.9500 . ?
C18 H18 0.9500 . ?
C18' H18' 0.9500 . ?
C31 C32 1.519(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.519(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.507(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.492(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C42 1.513(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.502(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.520(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.478(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C61 C62 1.52(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.49(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.516(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.495(12) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.507(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.511(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.525(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.524(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C81 C82 1.544(12) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.533(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.498(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.522(11) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.681(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.197(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.453(12) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.508(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
B2 B6 1.794(8) . ?
B2 B9 1.817(6) . ?
B2 B3 1.829(7) . ?
B2 B5 1.878(7) . ?
B2 H2 1.1200 . ?
B2' B6' 1.804(8) . ?
B2' B9' 1.818(8) . ?
B2' B3' 1.833(6) . ?
B2' B5' 1.863(7) . ?
B2' H2' 1.1200 . ?
B3 B7 1.799(6) . ?
B3 B6 1.803(6) . ?
B3 B4 1.848(6) . ?
B3 H3 1.1200 . ?
B3' B6' 1.799(6) . ?
B3' B7' 1.803(7) . ?
B3' B4' 1.834(6) . ?
B3' H3' 1.1200 . ?
B4 B8 1.804(6) . ?
B4 B7 1.807(8) . ?
B4 B5 1.837(7) . ?
B4 H4 1.1200 . ?
B4' B8' 1.797(6) . ?
B4' B7' 1.813(8) . ?
B4' B5' 1.823(9) . ?
B4' H4' 1.1200 . ?
B5 B8 1.808(9) . ?
B5 B9 1.817(8) . ?
B5 H5 1.1200 . ?
B5' B9' 1.806(7) . ?
B5' B8' 1.810(10) . ?
B5' H5' 1.1200 . ?
B6 B10 1.697(6) . ?
B6 B7 1.839(6) . ?
B6 B9 1.840(9) . ?
B6 H6 1.1200 . ?
B6' B10' 1.681(8) . ?
B6' B9' 1.828(6) . ?
B6' B7' 1.832(7) . ?
B6' H6' 1.1200 . ?
B7 B10 1.703(6) . ?
B7 B8 1.832(10) . ?
B7 H7 1.1200 . ?
B7' B10' 1.709(6) . ?
B7' B8' 1.832(8) . ?
B7' H7' 1.1200 . ?
B8 B10 1.681(9) . ?
B8 B9 1.836(7) . ?
B8 H8 1.1200 . ?
B8' B10' 1.691(7) . ?
B8' B9' 1.823(10) . ?
B8' H8' 1.1200 . ?
B9 B10 1.683(10) . ?
B9 H9 1.1200 . ?
B9' B10' 1.682(10) . ?
B9' H9' 1.1200 . ?
B10 H10 1.1200 . ?
B10' H10' 1.1200 . ?

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
N12 N11 C1 114.0(3) . . ?
N12' N11' C1' 112.1(3) . . ?
N11 N12 C13 113.6(3) . . ?
N11' N12' C13' 114.2(3) . . ?
C16 N19 H19A 120.0 . . ?
C16 N19 H19B 120.0 . . ?
H19A N19 H19B 120.0 . . ?
C16' N19' H19C 120.0 . . ?
C16' N19' H19D 120.0 . . ?
H19C N19' H19D 120.0 . . ?
C33 N30 C31 112.1(3) . . ?
C33 N30 C35 111.5(3) . . ?
C31 N30 C35 106.1(2) . . ?
C33 N30 C37 105.9(2) . . ?
C31 N30 C37 110.7(3) . . ?
C35 N30 C37 110.7(2) . . ?
C45 N40 C43 111.8(3) . . ?
C45 N40 C47 110.4(3) . . ?
C43 N40 C47 106.5(2) . . ?
C45 N40 C41 106.0(2) . . ?
C43 N40 C41 111.4(3) . . ?
C47 N40 C41 110.7(3) . . ?
C73 N60 C71 81.9(6) . . ?
C73 N60 C65 148.6(8) . . ?
C71 N60 C65 124.8(6) . . ?
C73 N60 C67 137.4(7) . . ?
C71 N60 C67 94.5(6) . . ?
C65 N60 C67 37.9(5) . . ?
C73 N60 C61 56.4(5) . . ?
C71 N60 C61 118.8(5) . . ?
C65 N60 C61 111.8(5) . . ?
C67 N60 C61 146.7(6) . . ?
C73 N60 C63 114.9(5) . . ?
C71 N60 C63 123.2(6) . . ?
C65 N60 C63 67.1(5) . . ?
C67 N60 C63 102.6(6) . . ?
C61 N60 C63 59.2(4) . . ?
C73 N60 C75 102.7(6) . . ?
C71 N60 C75 32.9(4) . . ?
C65 N60 C75 108.6(5) . . ?
C67 N60 C75 95.7(5) . . ?
C61 N60 C75 111.2(4) . . ?
C63 N60 C75 91.2(5) . . ?
C73 N60 C69 56.2(6) . . ?
C71 N60 C69 102.8(5) . . ?
C65 N60 C69 98.1(5) . . ?
C67 N60 C69 83.9(5) . . ?
C61 N60 C69 89.7(4) . . ?
C63 N60 C69 132.3(5) . . ?
C75 N60 C69 135.7(4) . . ?
C89 N80 C93 66.9(5) . . ?
C89 N80 C83 161.1(6) . . ?
C93 N80 C83 131.7(6) . . ?
C89 N80 C85 132.1(6) . . ?
C93 N80 C85 131.1(5) . . ?
C83 N80 C85 42.6(4) . . ?
C89 N80 C81 110.6(4) . . ?
C93 N80 C81 103.2(5) . . ?
C83 N80 C81 65.3(4) . . ?
C85 N80 C81 106.6(4) . . ?
C89 N80 C91 56.0(4) . . ?
C93 N80 C91 110.8(5) . . ?
C83 N80 C91 107.4(5) . . ?
C85 N80 C91 115.9(5) . . ?
C81 N80 C91 68.2(4) . . ?
C89 N80 C95 105.0(5) . . ?
C93 N80 C95 38.5(4) . . ?
C83 N80 C95 93.8(5) . . ?
C85 N80 C95 100.8(5) . . ?
C81 N80 C95 94.6(4) . . ?
C91 N80 C95 142.4(4) . . ?
C89 N80 C87 73.6(4) . . ?
C93 N80 C87 104.2(5) . . ?
C83 N80 C87 101.2(4) . . ?
C85 N80 C87 59.4(4) . . ?
C81 N80 C87 151.5(4) . . ?
C91 N80 C87 94.5(4) . . ?
C95 N80 C87 111.8(4) . . ?
N11 C1 B2 128.7(3) . . ?
N11 C1 B3 128.7(3) . . ?
B2 C1 B3 69.5(3) . . ?
N11 C1 B5 122.1(4) . . ?
B2 C1 B5 71.7(3) . . ?
B3 C1 B5 109.1(4) . . ?
N11 C1 B4 122.2(3) . . ?
B2 C1 B4 109.0(3) . . ?
B3 C1 B4 70.3(3) . . ?
B5 C1 B4 69.8(3) . . ?
N11' C1' B3' 127.6(3) . . ?
N11' C1' B2' 128.2(4) . . ?
B3' C1' B2' 70.0(3) . . ?
N11' C1' B5' 123.9(4) . . ?
B3' C1' B5' 108.4(4) . . ?
B2' C1' B5' 71.1(3) . . ?
N11' C1' B4' 123.1(3) . . ?
B3' C1' B4' 69.9(3) . . ?
B2' C1' B4' 108.7(4) . . ?
B5' C1' B4' 69.2(4) . . ?
C18 C13 C14 119.4(3) . . ?
C18 C13 N12 116.7(3) . . ?
C14 C13 N12 123.9(3) . . ?
C14' C13' C18' 119.1(4) . . ?
C14' C13' N12' 124.6(3) . . ?
C18' C13' N12' 116.2(3) . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15' C14' C13' 120.7(3) . . ?
C15' C14' H14' 119.6 . . ?
C13' C14' H14' 119.6 . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C14' C15' C16' 120.9(4) . . ?
C14' C15' H15' 119.6 . . ?
C16' C15' H15' 119.6 . . ?
N19 C16 C17 121.4(3) . . ?
N19 C16 C15 119.8(3) . . ?
C17 C16 C15 118.8(3) . . ?
N19' C16' C17' 121.7(3) . . ?
N19' C16' C15' 120.3(4) . . ?
C17' C16' C15' 118.0(4) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C18' C17' C16' 120.7(3) . . ?
C18' C17' H17' 119.6 . . ?
C16' C17' H17' 119.6 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C17' C18' C13' 120.6(4) . . ?
C17' C18' H18' 119.7 . . ?
C13' C18' H18' 119.7 . . ?
N30 C31 C32 115.0(3) . . ?
N30 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
N30 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N30 C33 C34 114.8(3) . . ?
N30 C33 H33A 108.6 . . ?
C34 C33 H33A 108.6 . . ?
N30 C33 H33B 108.6 . . ?
C34 C33 H33B 108.6 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N30 116.0(3) . . ?
C36 C35 H35A 108.3 . . ?
N30 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
N30 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N30 115.8(3) . . ?
C38 C37 H37A 108.3 . . ?
N30 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
N30 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C41 N40 115.6(3) . . ?
C42 C41 H41A 108.4 . . ?
N40 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
N40 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N40 114.8(3) . . ?
C44 C43 H43A 108.6 . . ?
N40 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
N40 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N40 C45 C46 115.1(3) . . ?
N40 C45 H45A 108.5 . . ?
C46 C45 H45A 108.5 . . ?
N40 C45 H45B 108.5 . . ?
C46 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N40 116.2(3) . . ?
C48 C47 H47A 108.2 . . ?
N40 C47 H47A 108.2 . . ?
C48 C47 H47B 108.2 . . ?
N40 C47 H47B 108.2 . . ?
H47A C47 H47B 107.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C62 C61 N60 103.2(12) . . ?
C62 C61 H61A 111.1 . . ?
N60 C61 H61A 111.1 . . ?
C62 C61 H61B 111.1 . . ?
N60 C61 H61B 111.1 . . ?
H61A C61 H61B 109.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 N60 118.8(12) . . ?
C64 C63 H63A 107.6 . . ?
N60 C63 H63A 107.6 . . ?
C64 C63 H63B 107.6 . . ?
N60 C63 H63B 107.6 . . ?
H63A C63 H63B 107.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N60 C65 C66 126.9(6) . . ?
N60 C65 H65A 105.6 . . ?
C66 C65 H65A 105.6 . . ?
N60 C65 H65B 105.6 . . ?
C66 C65 H65B 105.6 . . ?
H65A C65 H65B 106.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N60 C67 C68 101.9(7) . . ?
N60 C67 H67A 111.4 . . ?
C68 C67 H67A 111.4 . . ?
N60 C67 H67B 111.4 . . ?
C68 C67 H67B 111.4 . . ?
H67A C67 H67B 109.3 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N60 112.1(5) . . ?
C70 C69 H69A 109.2 . . ?
N60 C69 H69A 109.2 . . ?
C70 C69 H69B 109.2 . . ?
N60 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N60 C71 C72 126.1(7) . . ?
N60 C71 H71A 105.8 . . ?
C72 C71 H71A 105.8 . . ?
N60 C71 H71B 105.8 . . ?
C72 C71 H71B 105.8 . . ?
H71A C71 H71B 106.2 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N60 C73 C74 112.5(8) . . ?
N60 C73 H73A 109.1 . . ?
C74 C73 H73A 109.1 . . ?
N60 C73 H73B 109.1 . . ?
C74 C73 H73B 109.1 . . ?
H73A C73 H73B 107.8 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 N60 123.3(6) . . ?
C76 C75 H75A 106.5 . . ?
N60 C75 H75A 106.5 . . ?
C76 C75 H75B 106.5 . . ?
N60 C75 H75B 106.5 . . ?
H75A C75 H75B 106.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C82 C81 N80 122.3(6) . . ?
C82 C81 H81A 106.8 . . ?
N80 C81 H81A 106.8 . . ?
C82 C81 H81B 106.8 . . ?
N80 C81 H81B 106.8 . . ?
H81A C81 H81B 106.6 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N80 C83 C84 105.9(7) . . ?
N80 C83 H83A 110.6 . . ?
C84 C83 H83A 110.6 . . ?
N80 C83 H83B 110.6 . . ?
C84 C83 H83B 110.6 . . ?
H83A C83 H83B 108.7 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N80 C85 C86 110.8(6) . . ?
N80 C85 H85A 109.5 . . ?
C86 C85 H85A 109.5 . . ?
N80 C85 H85B 109.5 . . ?
C86 C85 H85B 109.5 . . ?
H85A C85 H85B 108.1 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 N80 119.6(5) . . ?
C88 C87 H87A 107.4 . . ?
N80 C87 H87A 107.4 . . ?
C88 C87 H87B 107.4 . . ?
N80 C87 H87B 107.4 . . ?
H87A C87 H87B 107.0 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N80 C89 C90 131.4(6) . . ?
N80 C89 H89A 104.4 . . ?
C90 C89 H89A 104.4 . . ?
N80 C89 H89B 104.4 . . ?
C90 C89 H89B 104.4 . . ?
H89A C89 H89B 105.6 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 N80 105.5(7) . . ?
C92 C91 H91A 110.7 . . ?
N80 C91 H91A 110.7 . . ?
C92 C91 H91B 110.7 . . ?
N80 C91 H91B 110.7 . . ?
H91A C91 H91B 108.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N80 C93 C94 111.9(6) . . ?
N80 C93 H93A 109.2 . . ?
C94 C93 H93A 109.2 . . ?
N80 C93 H93B 109.2 . . ?
C94 C93 H93B 109.2 . . ?
H93A C93 H93B 107.9 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 N80 119.9(6) . . ?
C96 C95 H95A 107.3 . . ?
N80 C95 H95A 107.3 . . ?
C96 C95 H95B 107.3 . . ?
N80 C95 H95B 107.3 . . ?
H95A C95 H95B 106.9 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C1 B2 B6 108.6(3) . . ?
C1 B2 B9 107.4(3) . . ?
B6 B2 B9 61.2(3) . . ?
C1 B2 B3 55.3(3) . . ?
B6 B2 B3 59.7(3) . . ?
B9 B2 B3 102.0(3) . . ?
C1 B2 B5 54.2(2) . . ?
B6 B2 B5 101.9(3) . . ?
B9 B2 B5 58.9(3) . . ?
B3 B2 B5 89.7(3) . . ?
C1 B2 H2 122.3 . . ?
B6 B2 H2 120.5 . . ?
B9 B2 H2 121.2 . . ?
B3 B2 H2 130.7 . . ?
B5 B2 H2 131.4 . . ?
C1' B2' B6' 108.0(4) . . ?
C1' B2' B9' 107.4(4) . . ?
B6' B2' B9' 60.6(3) . . ?
C1' B2' B3' 54.8(3) . . ?
B6' B2' B3' 59.3(3) . . ?
B9' B2' B3' 101.2(4) . . ?
C1' B2' B5' 54.5(2) . . ?
B6' B2' B5' 101.2(4) . . ?
B9' B2' B5' 58.8(3) . . ?
B3' B2' B5' 89.1(3) . . ?
C1' B2' H2' 122.3 . . ?
B6' B2' H2' 121.1 . . ?
B9' B2' H2' 121.6 . . ?
B3' B2' H2' 131.2 . . ?
B5' B2' H2' 131.5 . . ?
C1 B3 B7 108.2(4) . . ?
C1 B3 B6 108.2(3) . . ?
B7 B3 B6 61.4(2) . . ?
C1 B3 B2 55.2(3) . . ?
B7 B3 B2 102.5(3) . . ?
B6 B3 B2 59.2(3) . . ?
C1 B3 B4 54.9(3) . . ?
B7 B3 B4 59.4(3) . . ?
B6 B3 B4 102.3(3) . . ?
B2 B3 B4 90.6(3) . . ?
C1 B3 H3 122.2 . . ?
B7 B3 H3 120.7 . . ?
B6 B3 H3 120.9 . . ?
B2 B3 H3 130.5 . . ?
B4 B3 H3 130.7 . . ?
C1' B3' B6' 108.5(3) . . ?
C1' B3' B7' 109.4(3) . . ?
B6' B3' B7' 61.1(3) . . ?
C1' B3' B2' 55.1(2) . . ?
B6' B3' B2' 59.5(3) . . ?
B7' B3' B2' 103.1(3) . . ?
C1' B3' B4' 55.3(3) . . ?
B6' B3' B4' 102.0(3) . . ?
B7' B3' B4' 59.8(3) . . ?
B2' B3' B4' 90.6(3) . . ?
C1' B3' H3' 121.6 . . ?
B6' B3' H3' 121.0 . . ?
B7' B3' H3' 120.1 . . ?
B2' B3' H3' 130.4 . . ?
B4' B3' H3' 130.7 . . ?
C1 B4 B8 108.1(3) . . ?
C1 B4 B7 107.8(3) . . ?
B8 B4 B7 61.0(3) . . ?
C1 B4 B5 55.1(2) . . ?
B8 B4 B5 59.5(3) . . ?
B7 B4 B5 102.4(3) . . ?
C1 B4 B3 54.8(2) . . ?
B8 B4 B3 101.6(3) . . ?
B7 B4 B3 59.0(3) . . ?
B5 B4 B3 90.3(3) . . ?
C1 B4 H4 122.3 . . ?
B8 B4 H4 121.0 . . ?
B7 B4 H4 121.1 . . ?
B5 B4 H4 130.4 . . ?
B3 B4 H4 131.0 . . ?
C1' B4' B8' 108.8(4) . . ?
C1' B4' B7' 108.3(3) . . ?
B8' B4' B7' 61.0(3) . . ?
C1' B4' B5' 55.3(3) . . ?
B8' B4' B5' 60.0(4) . . ?
B7' B4' B5' 102.9(3) . . ?
C1' B4' B3' 54.7(3) . . ?
B8' B4' B3' 101.8(3) . . ?
B7' B4' B3' 59.3(3) . . ?
B5' B4' B3' 90.3(3) . . ?
C1' B4' H4' 121.9 . . ?
B8' B4' H4' 120.7 . . ?
B7' B4' H4' 120.7 . . ?
B5' B4' H4' 130.2 . . ?
B3' B4' H4' 131.2 . . ?
C1 B5 B8 108.0(4) . . ?
C1 B5 B9 107.3(4) . . ?
B8 B5 B9 60.8(3) . . ?
C1 B5 B4 55.1(2) . . ?
B8 B5 B4 59.3(3) . . ?
B9 B5 B4 101.9(4) . . ?
C1 B5 B2 54.1(2) . . ?
B8 B5 B2 101.1(4) . . ?
B9 B5 B2 58.9(3) . . ?
B4 B5 B2 89.4(3) . . ?
C1 B5 H5 122.4 . . ?
B8 B5 H5 121.2 . . ?
B9 B5 H5 121.3 . . ?
B4 B5 H5 130.7 . . ?
B2 B5 H5 131.6 . . ?
C1' B5' B9' 107.8(3) . . ?
C1' B5' B8' 108.3(4) . . ?
B9' B5' B8' 60.5(4) . . ?
C1' B5' B4' 55.4(3) . . ?
B9' B5' B4' 101.8(4) . . ?
B8' B5' B4' 59.3(3) . . ?
C1' B5' B2' 54.3(2) . . ?
B9' B5' B2' 59.4(3) . . ?
B8' B5' B2' 101.6(4) . . ?
B4' B5' B2' 90.0(3) . . ?
C1' B5' H5' 122.1 . . ?
B9' B5' H5' 121.2 . . ?
B8' B5' H5' 121.1 . . ?
B4' B5' H5' 130.7 . . ?
B2' B5' H5' 131.1 . . ?
B10 B6 B2 112.2(5) . . ?
B10 B6 B3 111.9(3) . . ?
B2 B6 B3 61.1(3) . . ?
B10 B6 B7 57.4(3) . . ?
B2 B6 B7 102.4(4) . . ?
B3 B6 B7 59.2(2) . . ?
B10 B6 B9 56.7(4) . . ?
B2 B6 B9 60.0(3) . . ?
B3 B6 B9 102.2(4) . . ?
B7 B6 B9 89.9(3) . . ?
B10 B6 H6 118.6 . . ?
B2 B6 H6 119.9 . . ?
B3 B6 H6 120.3 . . ?
B7 B6 H6 131.1 . . ?
B9 B6 H6 131.2 . . ?
B10' B6' B3' 112.8(3) . . ?
B10' B6' B2' 113.0(3) . . ?
B3' B6' B2' 61.2(3) . . ?
B10' B6' B9' 57.1(3) . . ?
B3' B6' B9' 102.1(3) . . ?
B2' B6' B9' 60.1(3) . . ?
B10' B6' B7' 58.0(3) . . ?
B3' B6' B7' 59.5(2) . . ?
B2' B6' B7' 103.2(3) . . ?
B9' B6' B7' 90.4(3) . . ?
B10' B6' H6' 117.9 . . ?
B3' B6' H6' 120.2 . . ?
B2' B6' H6' 119.4 . . ?
B9' B6' H6' 131.2 . . ?
B7' B6' H6' 130.6 . . ?
B10 B7 B3 111.8(3) . . ?
B10 B7 B4 111.6(5) . . ?
B3 B7 B4 61.7(3) . . ?
B10 B7 B8 56.7(3) . . ?
B3 B7 B8 102.5(4) . . ?
B4 B7 B8 59.5(3) . . ?
B10 B7 B6 57.1(2) . . ?
B3 B7 B6 59.4(2) . . ?
B4 B7 B6 102.5(4) . . ?
B8 B7 B6 90.0(3) . . ?
B10 B7 H7 118.9 . . ?
B3 B7 H7 119.9 . . ?
B4 B7 H7 120.0 . . ?
B8 B7 H7 131.2 . . ?
B6 B7 H7 131.0 . . ?
B10' B7' B3' 111.2(4) . . ?
B10' B7' B4' 111.2(4) . . ?
B3' B7' B4' 61.0(3) . . ?
B10' B7' B8' 56.9(3) . . ?
B3' B7' B8' 101.7(4) . . ?
B4' B7' B8' 59.1(3) . . ?
B10' B7' B6' 56.6(3) . . ?
B3' B7' B6' 59.3(3) . . ?
B4' B7' B6' 101.5(4) . . ?
B8' B7' B6' 89.3(4) . . ?
B10' B7' H7' 119.1 . . ?
B3' B7' H7' 120.4 . . ?
B4' B7' H7' 120.6 . . ?
B8' B7' H7' 131.4 . . ?
B6' B7' H7' 131.5 . . ?
B10 B8 B4 112.7(4) . . ?
B10 B8 B5 112.4(3) . . ?
B4 B8 B5 61.1(3) . . ?
B10 B8 B7 57.8(3) . . ?
B4 B8 B7 59.6(3) . . ?
B5 B8 B7 102.6(3) . . ?
B10 B8 B9 57.0(3) . . ?
B4 B8 B9 102.4(3) . . ?
B5 B8 B9 59.8(3) . . ?
B7 B8 B9 90.2(3) . . ?
B10 B8 H8 118.1 . . ?
B4 B8 H8 120.0 . . ?
B5 B8 H8 119.9 . . ?
B7 B8 H8 130.8 . . ?
B9 B8 H8 131.1 . . ?
B10' B8' B4' 112.9(4) . . ?
B10' B8' B5' 112.3(5) . . ?
B4' B8' B5' 60.7(3) . . ?
B10' B8' B9' 57.0(3) . . ?
B4' B8' B9' 102.2(4) . . ?
B5' B8' B9' 59.6(4) . . ?
B10' B8' B7' 57.9(3) . . ?
B4' B8' B7' 59.9(3) . . ?
B5' B8' B7' 102.7(3) . . ?
B9' B8' B7' 90.5(3) . . ?
B10' B8' H8' 118.1 . . ?
B4' B8' H8' 120.0 . . ?
B5' B8' H8' 120.1 . . ?
B9' B8' H8' 131.2 . . ?
B7' B8' H8' 130.5 . . ?
B10 B9 B2 111.7(4) . . ?
B10 B9 B5 111.9(4) . . ?
B2 B9 B5 62.2(3) . . ?
B10 B9 B8 56.9(4) . . ?
B2 B9 B8 102.4(3) . . ?
B5 B9 B8 59.3(3) . . ?
B10 B9 B6 57.4(3) . . ?
B2 B9 B6 58.8(3) . . ?
B5 B9 B6 102.5(3) . . ?
B8 B9 B6 89.9(4) . . ?
B10 B9 H9 118.7 . . ?
B2 B9 H9 120.0 . . ?
B5 B9 H9 119.7 . . ?
B8 B9 H9 131.3 . . ?
B6 B9 H9 131.2 . . ?
B10' B9' B5' 112.9(5) . . ?
B10' B9' B2' 112.3(3) . . ?
B5' B9' B2' 61.9(3) . . ?
B10' B9' B8' 57.5(4) . . ?
B5' B9' B8' 59.8(4) . . ?
B2' B9' B8' 102.8(3) . . ?
B10' B9' B6' 57.1(3) . . ?
B5' B9' B6' 102.4(3) . . ?
B2' B9' B6' 59.3(3) . . ?
B8' B9' B6' 89.8(3) . . ?
B10' B9' H9' 118.2 . . ?
B5' B9' H9' 119.5 . . ?
B2' B9' H9' 119.8 . . ?
B8' B9' H9' 130.9 . . ?
B6' B9' H9' 131.6 . . ?
B8 B10 B9 66.1(4) . . ?
B8 B10 B6 100.4(4) . . ?
B9 B10 B6 65.9(3) . . ?
B8 B10 B7 65.5(3) . . ?
B9 B10 B7 100.3(4) . . ?
B6 B10 B7 65.5(3) . . ?
B8 B10 H10 129.7 . . ?
B9 B10 H10 129.6 . . ?
B6 B10 H10 129.9 . . ?
B7 B10 H10 130.1 . . ?
B6' B10' B9' 65.9(4) . . ?
B6' B10' B8' 99.6(4) . . ?
B9' B10' B8' 65.4(4) . . ?
B6' B10' B7' 65.4(3) . . ?
B9' B10' B7' 99.9(4) . . ?
B8' B10' B7' 65.2(3) . . ?
B6' B10' H10' 130.0 . . ?
B9' B10' H10' 129.9 . . ?
B8' B10' H10' 130.4 . . ?
B7' B10' H10' 130.2 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.071
