# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Me4NBHF3
_database_code_depnum_ccdc_archive 'CCDC 1505729'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;


#=================================================================
#DATA 1
#=================================================================   

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H12 N, B F3 H'
_chemical_formula_sum            'C4 H13 B F3 N'
_chemical_formula_weight         142.96

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   5.5770(13)
_cell_length_b                   11.436(3)
_cell_length_c                   11.447(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     730.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2438
_cell_measurement_theta_min      3.5595
_cell_measurement_theta_max      26.0545
_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.129
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6718
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5381
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.1394
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.779
_diffrn_reflns_theta_max         26.837
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             883
_reflns_number_gt                792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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.
Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+0.1017P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         883
_refine_ls_number_parameters     48
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -1.4864(3) 0.2500 0.5000 0.0152(4) Uani 1 2 d S T P . .
C1 C -1.6412(2) 0.18259(14) 0.41681(14) 0.0202(4) Uani 1 1 d . . . . .
H1A H -1.7418 0.1278 0.4607 0.030 Uiso 1 1 calc R U . . .
H1B H -1.5395 0.1391 0.3622 0.030 Uiso 1 1 calc R U . . .
H1C H -1.7435 0.2369 0.3732 0.030 Uiso 1 1 calc R U . . .
C2 C -1.3316(2) 0.33444(14) 0.43364(15) 0.0219(4) Uani 1 1 d . . . . .
H2A H -1.2250 0.2911 0.3812 0.033 Uiso 1 1 calc R U . . .
H2B H -1.2354 0.3803 0.4887 0.033 Uiso 1 1 calc R U . . .
H2C H -1.4334 0.3871 0.3877 0.033 Uiso 1 1 calc R U . . .
F1 F -0.16042(19) -0.03680(11) 0.15104(12) 0.0473(4) Uani 1 1 d . . . . .
F2 F -0.1190(3) 0.13373(12) 0.2500 0.0303(4) Uani 1 2 d S T P . .
B1 B -0.0596(4) 0.0136(2) 0.2500 0.0165(5) Uani 1 2 d S T P . .
H1 H 0.142(4) 0.000(2) 0.2500 0.025 Uiso 1 2 d S U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.4988(16) . ?
N1 C1 1.4988(16) 3_556 ?
N1 C2 1.5016(16) 3_556 ?
N1 C2 1.5016(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
F1 B1 1.3899(18) . ?
F2 B1 1.413(3) . ?
B1 F1 1.3899(18) 6_556 ?
B1 H1 1.13(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C1 109.66(14) . 3_556 ?
C1 N1 C2 108.77(9) . 3_556 ?
C1 N1 C2 109.91(9) 3_556 3_556 ?
C1 N1 C2 109.91(9) . . ?
C1 N1 C2 108.77(9) 3_556 . ?
C2 N1 C2 109.81(14) 3_556 . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
F1 B1 F1 109.2(2) 6_556 . ?
F1 B1 F2 107.96(13) 6_556 . ?
F1 B1 F2 107.96(13) . . ?
F1 B1 H1 110.2(6) 6_556 . ?
F1 B1 H1 110.2(6) . . ?
F2 B1 H1 111.3(12) . . ?

_refine_diff_density_max         0.256
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_Me4NBHF2oC2B10H11
_database_code_depnum_ccdc_archive 'CCDC 1505730'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;


#=================================================================
#DATA 1
#=================================================================   


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H12 B11 F2, C4 H12 N'
_chemical_formula_sum            'C6 H24 B11 F2 N'
_chemical_formula_weight         267.17

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.452(3)
_cell_length_b                   13.828(3)
_cell_length_c                   10.773(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.102(7)
_cell_angle_gamma                90
_cell_volume                     1557.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.401
_cell_measurement_theta_max      26.8165
_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36594
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.473
_diffrn_reflns_theta_max         26.811
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6631
_reflns_number_gt                6554
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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.
Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1030P)²+2.2027P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6631
_refine_ls_number_parameters     384
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1965
_refine_ls_wR_factor_gt          0.1949
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.2141(8) 0.7935(6) 0.3937(7) 0.0345(17) Uani 1 1 d . . . . .
H1A H 1.1662 0.7431 0.4374 0.052 Uiso 1 1 calc R U . . .
H1B H 1.1617 0.8521 0.3878 0.052 Uiso 1 1 calc R U . . .
H1C H 1.2929 0.8080 0.4396 0.052 Uiso 1 1 calc R U . . .
C2 C 1.3308(10) 0.6746(7) 0.2765(10) 0.054(3) Uani 1 1 d . . . . .
H2A H 1.3559 0.6528 0.1935 0.081 Uiso 1 1 calc R U . . .
H2B H 1.2850 0.6225 0.3191 0.081 Uiso 1 1 calc R U . . .
H2C H 1.4074 0.6920 0.3242 0.081 Uiso 1 1 calc R U . . .
B24 B 0.6982(7) 0.5983(5) 0.2860(7) 0.0186(14) Uani 1 1 d . . . . .
H24 H 0.6616 0.6655 0.3319 0.022 Uiso 1 1 calc R U . . .
C3 C 1.1263(8) 0.7334(6) 0.2010(7) 0.0338(17) Uani 1 1 d . . . . .
H3A H 1.1427 0.7259 0.1120 0.051 Uiso 1 1 calc R U . . .
H3B H 1.0632 0.7849 0.2137 0.051 Uiso 1 1 calc R U . . .
H3C H 1.0930 0.6725 0.2346 0.051 Uiso 1 1 calc R U . . .
C4 C 1.3079(10) 0.8389(7) 0.1979(9) 0.048(2) Uani 1 1 d . . . . .
H4A H 1.3697 0.8714 0.2521 0.071 Uiso 1 1 calc R U . . .
H4B H 1.2423 0.8852 0.1715 0.071 Uiso 1 1 calc R U . . .
H4C H 1.3521 0.8134 0.1247 0.071 Uiso 1 1 calc R U . . .
C5 C 0.3419(9) 0.2098(7) 0.3715(8) 0.0407(19) Uani 1 1 d . . . . .
H5A H 0.2871 0.2118 0.4451 0.061 Uiso 1 1 calc R U . . .
H5B H 0.4166 0.2515 0.3846 0.061 Uiso 1 1 calc R U . . .
H5C H 0.3705 0.1432 0.3572 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1700(11) 0.3128(7) 0.2991(14) 0.066(4) Uani 1 1 d . . . . .
H6A H 0.1100 0.2808 0.3556 0.099 Uiso 1 1 calc R U . . .
H6B H 0.1237 0.3358 0.2256 0.099 Uiso 1 1 calc R U . . .
H6C H 0.2099 0.3678 0.3414 0.099 Uiso 1 1 calc R U . . .
C7 C 0.3605(12) 0.2915(9) 0.1789(11) 0.064(3) Uani 1 1 d . . . . .
H7A H 0.4112 0.3384 0.2263 0.096 Uiso 1 1 calc R U . . .
H7B H 0.3146 0.3249 0.1122 0.096 Uiso 1 1 calc R U . . .
H7C H 0.4175 0.2427 0.1431 0.096 Uiso 1 1 calc R U . . .
C8 C 0.2079(10) 0.1621(6) 0.1930(9) 0.046(2) Uani 1 1 d . . . . .
H8A H 0.2744 0.1170 0.1654 0.069 Uiso 1 1 calc R U . . .
H8B H 0.1614 0.1869 0.1207 0.069 Uiso 1 1 calc R U . . .
H8C H 0.1482 0.1283 0.2481 0.069 Uiso 1 1 calc R U . . .
C9 C 0.8475(7) 0.5473(5) 0.3178(6) 0.0201(13) Uani 1 1 d . . . . .
C10 C 0.3371(6) 0.4666(4) 0.7005(5) 0.0106(10) Uani 1 1 d . . . . .
B3 B 0.3191(6) 0.5902(4) 0.7099(6) 0.0110(11) Uani 1 1 d . . . . .
H3 H 0.3680 0.6425 0.6463 0.013 Uiso 1 1 calc R U . . .
B5 B 0.2011(7) 0.4041(5) 0.7333(6) 0.0139(13) Uani 1 1 d . . . . .
H5 H 0.1736 0.3352 0.6854 0.017 Uiso 1 1 calc R U . . .
B6 B 0.3303(7) 0.4103(5) 0.8409(6) 0.0160(13) Uani 1 1 d . . . . .
H6 H 0.3874 0.3446 0.8658 0.019 Uiso 1 1 calc R U . . .
B7 B 0.1608(7) 0.6090(4) 0.7631(6) 0.0160(12) Uani 1 1 d . . . . .
H7 H 0.1052 0.6751 0.7368 0.019 Uiso 1 1 calc R U . . .
B8 B 0.4032(6) 0.5246(4) 0.8270(6) 0.0102(11) Uani 1 1 d . . . . .
H8 H 0.5083 0.5346 0.8430 0.012 Uiso 1 1 calc R U . . .
B9 B 0.2907(7) 0.6146(4) 0.8670(6) 0.0159(13) Uani 1 1 d . . . . .
H9 H 0.3208 0.6847 0.9101 0.019 Uiso 1 1 calc R U . . .
B10 B 0.2978(6) 0.5017(5) 0.9509(6) 0.0160(12) Uani 1 1 d . . . . .
H10 H 0.3316 0.4971 1.0494 0.019 Uiso 1 1 calc R U . . .
B11 B 0.1465(7) 0.5536(5) 0.9087(6) 0.0154(12) Uani 1 1 d . . . . .
H11 H 0.0801 0.5837 0.9805 0.018 Uiso 1 1 calc R U . . .
C11 C 0.1956(6) 0.5144(4) 0.6684(5) 0.0122(11) Uani 1 1 d . . . . .
H11A H 0.1598 0.5186 0.5705 0.015 Uiso 1 1 calc R U . . .
B12 B 0.1710(7) 0.4268(5) 0.8934(6) 0.0185(13) Uani 1 1 d . . . . .
H12 H 0.1219 0.3729 0.9547 0.022 Uiso 1 1 calc R U . . .
C12 C 0.7171(6) 0.4873(5) 0.3558(6) 0.0214(13) Uani 1 1 d . . . . .
H12A H 0.6888 0.4820 0.4558 0.026 Uiso 1 1 calc R U . . .
B13 B 0.0861(6) 0.4911(5) 0.7766(6) 0.0162(12) Uani 1 1 d . . . . .
H13 H -0.0184 0.4793 0.7589 0.019 Uiso 1 1 calc R U . . .
B14 B 0.8462(8) 0.4257(6) 0.3115(7) 0.0245(15) Uani 1 1 d . . . . .
H14 H 0.9072 0.3804 0.3742 0.029 Uiso 1 1 calc R U . . .
B16 B 0.8218(7) 0.5999(5) 0.1739(7) 0.0193(14) Uani 1 1 d . . . . .
H16 H 0.8662 0.6699 0.1441 0.023 Uiso 1 1 calc R U . . .
B17 B 0.9135(7) 0.4944(5) 0.1895(6) 0.0177(13) Uani 1 1 d . . . . .
H17 H 1.0185 0.4952 0.1690 0.021 Uiso 1 1 calc R U . . .
B18 B 0.7967(6) 0.4993(5) 0.0673(6) 0.0171(13) Uani 1 1 d . . . . .
H18 H 0.8246 0.5018 -0.0330 0.020 Uiso 1 1 calc R U . . .
B19 B 0.6627(7) 0.5662(5) 0.1262(7) 0.0191(14) Uani 1 1 d . . . . .
H19 H 0.6029 0.6138 0.0651 0.023 Uiso 1 1 calc R U . . .
B20 B 0.6882(8) 0.3906(5) 0.2675(7) 0.0206(15) Uani 1 1 d . . . . .
H20 H 0.6438 0.3219 0.3017 0.025 Uiso 1 1 calc R U . . .
B21 B 0.5960(6) 0.4961(5) 0.2471(6) 0.0158(12) Uani 1 1 d . . . . .
H21 H 0.4908 0.4973 0.2668 0.019 Uiso 1 1 calc R U . . .
B22 B 0.6570(7) 0.4371(5) 0.1166(6) 0.0175(13) Uani 1 1 d . . . . .
H22 H 0.5929 0.3992 0.0489 0.021 Uiso 1 1 calc R U . . .
B23 B 0.8120(7) 0.3917(5) 0.1567(7) 0.0205(15) Uani 1 1 d . . . . .
H23 H 0.8502 0.3230 0.1160 0.025 Uiso 1 1 calc R U . . .
N1 N 1.2473(5) 0.7590(5) 0.2657(4) 0.0195(11) Uani 1 1 d . . . . .
N2 N 0.2685(5) 0.2444(4) 0.2614(5) 0.0178(11) Uani 1 1 d . . . . .
B1 B 0.4251(7) 0.4307(5) 0.5839(7) 0.0218(14) Uani 0.579(11) 1 d . . P A 1
H1 H 0.3795 0.4434 0.5038 0.026 Uiso 0.579(11) 1 calc R U P A 1
F1 F 0.5423(4) 0.4802(3) 0.5858(4) 0.0320(10) Uani 0.579(11) 1 d . . P A 1
F2 F 0.4546(7) 0.3325(4) 0.5939(6) 0.0236(17) Uani 0.579(11) 1 d . . P A 1
B1E B 0.4251(7) 0.4307(5) 0.5839(7) 0.0218(14) Uani 0.421(11) 1 d . . P A 2
H1E H 0.4432 0.3603 0.5952 0.026 Uiso 0.421(11) 1 calc R U P A 2
F1E F 0.5423(4) 0.4802(3) 0.5858(4) 0.0320(10) Uani 0.421(11) 1 d . . P A 2
F3E F 0.3572(11) 0.4419(8) 0.4734(10) 0.0320(10) Uani 0.421(11) 1 d . . P A 2
B2 B 0.9338(7) 0.5957(6) 0.4324(7) 0.0232(15) Uani 0.652(16) 1 d . . P B 3
H2 H 0.9256 0.6677 0.4314 0.028 Uiso 0.652(16) 1 calc R U P B 3
F4 F 1.0639(4) 0.5680(4) 0.4141(4) 0.0339(10) Uani 0.652(16) 1 d . . P B 3
F5 F 0.8912(6) 0.5596(5) 0.5425(5) 0.0267(19) Uani 0.652(16) 1 d . . P B 3
B2E B 0.9338(7) 0.5957(6) 0.4324(7) 0.0232(15) Uani 0.348(16) 1 d . . P B 4
H2E H 0.9045 0.5656 0.5118 0.028 Uiso 0.348(16) 1 calc R U P B 4
F4E F 1.0639(4) 0.5680(4) 0.4141(4) 0.0339(10) Uani 0.348(16) 1 d . . P B 4
F6E F 0.9236(14) 0.6873(11) 0.4444(11) 0.037(4) Uani 0.348(16) 1 d . . P B 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.501(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.462(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
B24 C12 1.720(10) . ?
B24 C9 1.746(10) . ?
B24 B16 1.771(11) . ?
B24 B19 1.815(11) . ?
B24 B21 1.820(10) . ?
B24 H24 1.1200 . ?
C3 N1 1.486(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.469(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N2 1.491(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N2 1.456(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.463(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.496(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C12 1.648(9) . ?
C9 B2E 1.667(10) . ?
C9 B2 1.667(10) . ?
C9 B14 1.683(10) . ?
C9 B17 1.711(10) . ?
C9 B16 1.734(9) . ?
C10 B1E 1.636(9) . ?
C10 B1 1.636(9) . ?
C10 C11 1.656(8) . ?
C10 B5 1.702(9) . ?
C10 B6 1.703(8) . ?
C10 B3 1.722(8) . ?
C10 B8 1.724(8) . ?
B3 C11 1.721(8) . ?
B3 B9 1.751(9) . ?
B3 B7 1.771(10) . ?
B3 B8 1.784(8) . ?
B3 H3 1.1200 . ?
B5 C11 1.679(8) . ?
B5 B13 1.764(9) . ?
B5 B6 1.780(10) . ?
B5 B12 1.782(9) . ?
B5 H5 1.1200 . ?
B6 B8 1.761(9) . ?
B6 B10 1.766(9) . ?
B6 B12 1.774(11) . ?
B6 H6 1.1200 . ?
B7 C11 1.699(8) . ?
B7 B11 1.752(9) . ?
B7 B9 1.759(10) . ?
B7 B13 1.814(10) . ?
B7 H7 1.1200 . ?
B8 B10 1.761(9) . ?
B8 B9 1.766(9) . ?
B8 H8 1.1200 . ?
B9 B11 1.786(10) . ?
B9 B10 1.806(9) . ?
B9 H9 1.1200 . ?
B10 B12 1.791(10) . ?
B10 B11 1.794(10) . ?
B10 H10 1.1200 . ?
B11 B12 1.779(9) . ?
B11 B13 1.779(10) . ?
B11 H11 1.1200 . ?
C11 B13 1.667(8) . ?
C11 H11A 1.1200 . ?
B12 B13 1.777(10) . ?
B12 H12 1.1200 . ?
C12 B14 1.667(10) . ?
C12 B20 1.669(10) . ?
C12 B21 1.727(10) . ?
C12 H12A 1.1200 . ?
B13 H13 1.1200 . ?
B14 B23 1.768(11) . ?
B14 B17 1.768(10) . ?
B14 B20 1.785(11) . ?
B14 H14 1.1200 . ?
B16 B17 1.754(10) . ?
B16 B19 1.802(10) . ?
B16 B18 1.822(10) . ?
B16 H16 1.1200 . ?
B17 B18 1.795(9) . ?
B17 B23 1.808(11) . ?
B17 H17 1.1200 . ?
B18 B22 1.778(9) . ?
B18 B23 1.781(10) . ?
B18 B19 1.796(10) . ?
B18 H18 1.1200 . ?
B19 B21 1.767(9) . ?
B19 B22 1.789(10) . ?
B19 H19 1.1200 . ?
B20 B23 1.762(10) . ?
B20 B21 1.763(10) . ?
B20 B22 1.779(10) . ?
B20 H20 1.1200 . ?
B21 B22 1.747(9) . ?
B21 H21 1.1200 . ?
B22 B23 1.790(10) . ?
B22 H22 1.1200 . ?
B23 H23 1.1200 . ?
B1 F2 1.397(10) . ?
B1 F1 1.403(9) . ?
B1 H1 1.0000 . ?
B1E F3E 1.394(14) . ?
B1E F1E 1.403(9) . ?
B1E H1E 1.0000 . ?
B2 F5 1.363(9) . ?
B2 F4 1.427(9) . ?
B2 H2 1.0000 . ?
B2E F6E 1.279(17) . ?
B2E F4E 1.427(9) . ?
B2E H2E 1.0000 . ?

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
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C12 B24 C9 56.8(4) . . ?
C12 B24 B16 103.1(5) . . ?
C9 B24 B16 59.1(4) . . ?
C12 B24 B19 102.7(5) . . ?
C9 B24 B19 105.6(5) . . ?
B16 B24 B19 60.3(4) . . ?
C12 B24 B21 58.3(4) . . ?
C9 B24 B21 104.8(5) . . ?
B16 B24 B21 106.4(5) . . ?
B19 B24 B21 58.2(4) . . ?
C12 B24 H24 125.9 . . ?
C9 B24 H24 123.6 . . ?
B16 B24 H24 122.7 . . ?
B19 B24 H24 123.5 . . ?
B21 B24 H24 123.0 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C9 B2E 117.7(5) . . ?
C12 C9 B2 117.7(5) . . ?
C12 C9 B14 60.0(4) . . ?
B2E C9 B14 115.8(6) . . ?
B2 C9 B14 115.8(6) . . ?
C12 C9 B17 108.7(5) . . ?
B2E C9 B17 123.5(6) . . ?
B2 C9 B17 123.5(6) . . ?
B14 C9 B17 62.8(4) . . ?
C12 C9 B16 107.9(5) . . ?
B2E C9 B16 125.2(5) . . ?
B2 C9 B16 125.2(5) . . ?
B14 C9 B16 112.4(6) . . ?
B17 C9 B16 61.2(4) . . ?
C12 C9 B24 60.8(4) . . ?
B2E C9 B24 117.8(5) . . ?
B2 C9 B24 117.8(5) . . ?
B14 C9 B24 112.8(5) . . ?
B17 C9 B24 112.1(5) . . ?
B16 C9 B24 61.2(4) . . ?
B1E C10 C11 117.6(5) . . ?
B1 C10 C11 117.6(5) . . ?
B1E C10 B5 118.4(5) . . ?
B1 C10 B5 118.4(5) . . ?
C11 C10 B5 60.0(4) . . ?
B1E C10 B6 124.6(5) . . ?
B1 C10 B6 124.6(5) . . ?
C11 C10 B6 109.2(5) . . ?
B5 C10 B6 63.0(4) . . ?
B1E C10 B3 114.1(5) . . ?
B1 C10 B3 114.1(5) . . ?
C11 C10 B3 61.2(3) . . ?
B5 C10 B3 113.6(4) . . ?
B6 C10 B3 113.4(4) . . ?
B1E C10 B8 121.6(5) . . ?
B1 C10 B8 121.6(5) . . ?
C11 C10 B8 109.7(4) . . ?
B5 C10 B8 113.9(4) . . ?
B6 C10 B8 61.8(4) . . ?
B3 C10 B8 62.4(3) . . ?
C11 B3 C10 57.5(3) . . ?
C11 B3 B9 103.9(4) . . ?
C10 B3 B9 105.5(4) . . ?
C11 B3 B7 58.2(3) . . ?
C10 B3 B7 105.5(4) . . ?
B9 B3 B7 59.9(4) . . ?
C11 B3 B8 104.0(4) . . ?
C10 B3 B8 58.9(3) . . ?
B9 B3 B8 59.9(3) . . ?
B7 B3 B8 107.7(4) . . ?
C11 B3 H3 125.2 . . ?
C10 B3 H3 123.7 . . ?
B9 B3 H3 123.0 . . ?
B7 B3 H3 122.1 . . ?
B8 B3 H3 122.4 . . ?
C11 B5 C10 58.6(4) . . ?
C11 B5 B13 57.9(4) . . ?
C10 B5 B13 106.2(4) . . ?
C11 B5 B6 104.6(4) . . ?
C10 B5 B6 58.5(4) . . ?
B13 B5 B6 108.1(4) . . ?
C11 B5 B12 103.7(4) . . ?
C10 B5 B12 105.1(5) . . ?
B13 B5 B12 60.1(4) . . ?
B6 B5 B12 59.7(4) . . ?
C11 B5 H5 124.9 . . ?
C10 B5 H5 123.4 . . ?
B13 B5 H5 121.8 . . ?
B6 B5 H5 122.3 . . ?
B12 B5 H5 123.4 . . ?
C10 B6 B8 59.7(3) . . ?
C10 B6 B10 106.1(4) . . ?
B8 B6 B10 59.9(4) . . ?
C10 B6 B12 105.4(5) . . ?
B8 B6 B12 108.6(5) . . ?
B10 B6 B12 60.8(4) . . ?
C10 B6 B5 58.5(4) . . ?
B8 B6 B5 108.4(4) . . ?
B10 B6 B5 109.0(5) . . ?
B12 B6 B5 60.2(4) . . ?
C10 B6 H6 124.1 . . ?
B8 B6 H6 121.2 . . ?
B10 B6 H6 121.6 . . ?
B12 B6 H6 121.9 . . ?
B5 B6 H6 121.4 . . ?
C11 B7 B11 102.7(4) . . ?
C11 B7 B9 104.5(5) . . ?
B11 B7 B9 61.2(4) . . ?
C11 B7 B3 59.4(3) . . ?
B11 B7 B3 107.9(5) . . ?
B9 B7 B3 59.5(4) . . ?
C11 B7 B13 56.5(3) . . ?
B11 B7 B13 59.9(4) . . ?
B9 B7 B13 108.7(4) . . ?
B3 B7 B13 107.3(4) . . ?
C11 B7 H7 126.0 . . ?
B11 B7 H7 122.6 . . ?
B9 B7 H7 121.6 . . ?
B3 B7 H7 121.5 . . ?
B13 B7 H7 122.1 . . ?
C10 B8 B6 58.5(3) . . ?
C10 B8 B10 105.4(4) . . ?
B6 B8 B10 60.2(4) . . ?
C10 B8 B9 104.8(4) . . ?
B6 B8 B9 108.9(5) . . ?
B10 B8 B9 61.6(4) . . ?
C10 B8 B3 58.8(3) . . ?
B6 B8 B3 107.7(5) . . ?
B10 B8 B3 108.6(5) . . ?
B9 B8 B3 59.1(4) . . ?
C10 B8 H8 124.7 . . ?
B6 B8 H8 121.5 . . ?
B10 B8 H8 121.4 . . ?
B9 B8 H8 121.9 . . ?
B3 B8 H8 121.9 . . ?
B3 B9 B7 60.6(4) . . ?
B3 B9 B8 60.9(4) . . ?
B7 B9 B8 109.1(5) . . ?
B3 B9 B11 107.2(5) . . ?
B7 B9 B11 59.2(4) . . ?
B8 B9 B11 106.9(4) . . ?
B3 B9 B10 108.1(4) . . ?
B7 B9 B10 108.1(5) . . ?
B8 B9 B10 59.1(4) . . ?
B11 B9 B10 59.9(4) . . ?
B3 B9 H9 121.3 . . ?
B7 B9 H9 121.2 . . ?
B8 B9 H9 121.7 . . ?
B11 B9 H9 122.8 . . ?
B10 B9 H9 122.0 . . ?
B8 B10 B6 59.9(3) . . ?
B8 B10 B12 107.8(4) . . ?
B6 B10 B12 59.8(4) . . ?
B8 B10 B11 106.8(5) . . ?
B6 B10 B11 106.7(5) . . ?
B12 B10 B11 59.5(4) . . ?
B8 B10 B9 59.3(4) . . ?
B6 B10 B9 106.9(4) . . ?
B12 B10 B9 107.3(5) . . ?
B11 B10 B9 59.5(4) . . ?
B8 B10 H10 122.1 . . ?
B6 B10 H10 122.3 . . ?
B12 B10 H10 121.8 . . ?
B11 B10 H10 122.7 . . ?
B9 B10 H10 122.4 . . ?
B7 B11 B12 109.6(5) . . ?
B7 B11 B13 61.8(4) . . ?
B12 B11 B13 59.9(4) . . ?
B7 B11 B9 59.6(4) . . ?
B12 B11 B9 108.7(5) . . ?
B13 B11 B9 109.1(4) . . ?
B7 B11 B10 109.0(5) . . ?
B12 B11 B10 60.2(4) . . ?
B13 B11 B10 108.6(5) . . ?
B9 B11 B10 60.6(4) . . ?
B7 B11 H11 120.6 . . ?
B12 B11 H11 121.3 . . ?
B13 B11 H11 120.9 . . ?
B9 B11 H11 121.5 . . ?
B10 B11 H11 121.3 . . ?
C10 C11 B13 113.0(4) . . ?
C10 C11 B5 61.4(4) . . ?
B13 C11 B5 63.6(4) . . ?
C10 C11 B7 111.9(4) . . ?
B13 C11 B7 65.2(4) . . ?
B5 C11 B7 117.1(4) . . ?
C10 C11 B3 61.3(3) . . ?
B13 C11 B3 116.8(4) . . ?
B5 C11 B3 114.8(5) . . ?
B7 C11 B3 62.4(4) . . ?
C10 C11 H11A 121.0 . . ?
B13 C11 H11A 116.1 . . ?
B5 C11 H11A 116.8 . . ?
B7 C11 H11A 117.0 . . ?
B3 C11 H11A 117.5 . . ?
B6 B12 B13 107.8(5) . . ?
B6 B12 B11 107.0(5) . . ?
B13 B12 B11 60.1(4) . . ?
B6 B12 B5 60.1(4) . . ?
B13 B12 B5 59.4(4) . . ?
B11 B12 B5 106.8(5) . . ?
B6 B12 B10 59.4(4) . . ?
B13 B12 B10 108.9(5) . . ?
B11 B12 B10 60.3(4) . . ?
B5 B12 B10 107.7(5) . . ?
B6 B12 H12 122.2 . . ?
B13 B12 H12 121.4 . . ?
B11 B12 H12 122.3 . . ?
B5 B12 H12 122.3 . . ?
B10 B12 H12 121.4 . . ?
C9 C12 B14 61.0(4) . . ?
C9 C12 B20 114.3(5) . . ?
B14 C12 B20 64.7(5) . . ?
C9 C12 B24 62.4(4) . . ?
B14 C12 B24 115.0(5) . . ?
B20 C12 B24 116.5(5) . . ?
C9 C12 B21 113.7(5) . . ?
B14 C12 B21 115.8(5) . . ?
B20 C12 B21 62.5(4) . . ?
B24 C12 B21 63.7(4) . . ?
C9 C12 H12A 119.5 . . ?
B14 C12 H12A 117.2 . . ?
B20 C12 H12A 116.6 . . ?
B24 C12 H12A 116.7 . . ?
B21 C12 H12A 117.6 . . ?
C11 B13 B5 58.5(3) . . ?
C11 B13 B12 104.4(5) . . ?
B5 B13 B12 60.4(4) . . ?
C11 B13 B11 102.8(5) . . ?
B5 B13 B11 107.6(5) . . ?
B12 B13 B11 60.0(4) . . ?
C11 B13 B7 58.3(3) . . ?
B5 B13 B7 107.3(5) . . ?
B12 B13 B7 107.0(5) . . ?
B11 B13 B7 58.3(4) . . ?
C11 B13 H13 125.4 . . ?
B5 B13 H13 121.4 . . ?
B12 B13 H13 122.2 . . ?
B11 B13 H13 123.5 . . ?
B7 B13 H13 122.5 . . ?
C12 B14 C9 58.9(4) . . ?
C12 B14 B23 104.1(5) . . ?
C9 B14 B23 107.8(5) . . ?
C12 B14 B17 105.2(5) . . ?
C9 B14 B17 59.4(4) . . ?
B23 B14 B17 61.5(4) . . ?
C12 B14 B20 57.7(4) . . ?
C9 B14 B20 106.9(6) . . ?
B23 B14 B20 59.5(4) . . ?
B17 B14 B20 108.6(5) . . ?
C12 B14 H14 125.0 . . ?
C9 B14 H14 122.1 . . ?
B23 B14 H14 122.2 . . ?
B17 B14 H14 121.5 . . ?
B20 B14 H14 122.2 . . ?
C9 B16 B17 58.8(4) . . ?
C9 B16 B24 59.8(4) . . ?
B17 B16 B24 108.9(5) . . ?
C9 B16 B19 106.7(5) . . ?
B17 B16 B19 108.4(5) . . ?
B24 B16 B19 61.1(4) . . ?
C9 B16 B18 105.4(5) . . ?
B17 B16 B18 60.2(4) . . ?
B24 B16 B18 108.4(5) . . ?
B19 B16 B18 59.4(4) . . ?
C9 B16 H16 123.7 . . ?
B17 B16 H16 121.3 . . ?
B24 B16 H16 120.6 . . ?
B19 B16 H16 121.6 . . ?
B18 B16 H16 122.6 . . ?
C9 B17 B16 60.0(4) . . ?
C9 B17 B14 57.8(4) . . ?
B16 B17 B14 107.5(5) . . ?
C9 B17 B18 107.6(5) . . ?
B16 B17 B18 61.8(4) . . ?
B14 B17 B18 107.1(5) . . ?
C9 B17 B23 104.9(5) . . ?
B16 B17 B23 108.3(5) . . ?
B14 B17 B23 59.3(4) . . ?
B18 B17 B23 59.2(4) . . ?
C9 B17 H17 123.5 . . ?
B16 B17 H17 120.6 . . ?
B14 B17 H17 122.9 . . ?
B18 B17 H17 121.3 . . ?
B23 B17 H17 123.0 . . ?
B22 B18 B23 60.4(4) . . ?
B22 B18 B17 108.7(5) . . ?
B23 B18 B17 60.7(4) . . ?
B22 B18 B19 60.1(4) . . ?
B23 B18 B19 108.0(4) . . ?
B17 B18 B19 106.9(5) . . ?
B22 B18 B16 107.4(5) . . ?
B23 B18 B16 106.5(5) . . ?
B17 B18 B16 58.0(4) . . ?
B19 B18 B16 59.7(4) . . ?
B22 B18 H18 121.2 . . ?
B23 B18 H18 121.6 . . ?
B17 B18 H18 122.1 . . ?
B19 B18 H18 122.0 . . ?
B16 B18 H18 123.2 . . ?
B21 B19 B22 58.8(4) . . ?
B21 B19 B18 106.7(5) . . ?
B22 B19 B18 59.5(4) . . ?
B21 B19 B16 107.3(5) . . ?
B22 B19 B16 107.8(5) . . ?
B18 B19 B16 60.9(4) . . ?
B21 B19 B24 61.0(4) . . ?
B22 B19 B24 107.8(5) . . ?
B18 B19 B24 107.6(5) . . ?
B16 B19 B24 58.6(4) . . ?
B21 B19 H19 122.3 . . ?
B22 B19 H19 122.2 . . ?
B18 B19 H19 122.0 . . ?
B16 B19 H19 122.0 . . ?
B24 B19 H19 121.8 . . ?
C12 B20 B23 104.3(5) . . ?
C12 B20 B21 60.4(4) . . ?
B23 B20 B21 108.1(4) . . ?
C12 B20 B22 105.3(5) . . ?
B23 B20 B22 60.7(4) . . ?
B21 B20 B22 59.1(4) . . ?
C12 B20 B14 57.6(4) . . ?
B23 B20 B14 59.8(4) . . ?
B21 B20 B14 108.2(5) . . ?
B22 B20 B14 108.2(5) . . ?
C12 B20 H20 124.6 . . ?
B23 B20 H20 122.4 . . ?
B21 B20 H20 121.1 . . ?
B22 B20 H20 122.2 . . ?
B14 B20 H20 121.8 . . ?
C12 B21 B22 104.2(5) . . ?
C12 B21 B20 57.1(4) . . ?
B22 B21 B20 60.9(4) . . ?
C12 B21 B19 104.4(5) . . ?
B22 B21 B19 61.2(4) . . ?
B20 B21 B19 109.3(5) . . ?
C12 B21 B24 57.9(4) . . ?
B22 B21 B24 109.5(5) . . ?
B20 B21 B24 107.1(5) . . ?
B19 B21 B24 60.8(4) . . ?
C12 B21 H21 126.2 . . ?
B22 B21 H21 121.3 . . ?
B20 B21 H21 121.7 . . ?
B19 B21 H21 121.3 . . ?
B24 B21 H21 121.4 . . ?
B21 B22 B18 108.4(5) . . ?
B21 B22 B20 60.0(4) . . ?
B18 B22 B20 107.4(5) . . ?
B21 B22 B19 60.0(4) . . ?
B18 B22 B19 60.5(4) . . ?
B20 B22 B19 107.6(5) . . ?
B21 B22 B23 107.5(5) . . ?
B18 B22 B23 59.9(4) . . ?
B20 B22 B23 59.2(4) . . ?
B19 B22 B23 107.8(5) . . ?
B21 B22 H22 121.6 . . ?
B18 B22 H22 121.5 . . ?
B20 B22 H22 122.3 . . ?
B19 B22 H22 121.6 . . ?
B23 B22 H22 122.2 . . ?
B20 B23 B14 60.7(4) . . ?
B20 B23 B18 108.0(5) . . ?
B14 B23 B18 107.8(5) . . ?
B20 B23 B22 60.1(4) . . ?
B14 B23 B22 108.4(5) . . ?
B18 B23 B22 59.7(4) . . ?
B20 B23 B17 107.8(5) . . ?
B14 B23 B17 59.3(4) . . ?
B18 B23 B17 60.0(4) . . ?
B22 B23 B17 107.6(5) . . ?
B20 B23 H23 121.4 . . ?
B14 B23 H23 121.6 . . ?
B18 B23 H23 121.9 . . ?
B22 B23 H23 121.8 . . ?
B17 B23 H23 122.2 . . ?
C2 N1 C4 112.5(7) . . ?
C2 N1 C3 110.8(7) . . ?
C4 N1 C3 108.3(6) . . ?
C2 N1 C1 108.6(6) . . ?
C4 N1 C1 108.5(7) . . ?
C3 N1 C1 108.0(6) . . ?
C6 N2 C7 110.3(9) . . ?
C6 N2 C5 110.5(8) . . ?
C7 N2 C5 106.7(7) . . ?
C6 N2 C8 109.4(7) . . ?
C7 N2 C8 108.5(8) . . ?
C5 N2 C8 111.4(6) . . ?
F2 B1 F1 106.3(6) . . ?
F2 B1 C10 111.1(6) . . ?
F1 B1 C10 109.4(5) . . ?
F2 B1 H1 110.0 . . ?
F1 B1 H1 110.0 . . ?
C10 B1 H1 110.0 . . ?
F3E B1E F1E 113.7(7) . . ?
F3E B1E C10 109.6(6) . . ?
F1E B1E C10 109.4(5) . . ?
F3E B1E H1E 108.0 . . ?
F1E B1E H1E 108.0 . . ?
C10 B1E H1E 108.0 . . ?
F5 B2 F4 109.6(6) . . ?
F5 B2 C9 108.7(6) . . ?
F4 B2 C9 107.7(6) . . ?
F5 B2 H2 110.3 . . ?
F4 B2 H2 110.3 . . ?
C9 B2 H2 110.3 . . ?
F6E B2E F4E 111.0(9) . . ?
F6E B2E C9 115.3(8) . . ?
F4E B2E C9 107.7(6) . . ?
F6E B2E H2E 107.5 . . ?
F4E B2E H2E 107.5 . . ?
C9 B2E H2E 107.5 . . ?

_refine_diff_density_max         0.551
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_Me4NBHF2oC2B10I2H9
_database_code_depnum_ccdc_archive 'CCDC 1505731'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;


#=================================================================
#DATA 1
#=================================================================   


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H10 B11 F2 I2, C4 H12 N'
_chemical_formula_sum            'C6 H22 B11 F2 I2 N'
_chemical_formula_weight         518.95

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4538(7)
_cell_length_b                   13.5015(8)
_cell_length_c                   13.5440(8)
_cell_angle_alpha                60.7590(10)
_cell_angle_beta                 72.300(2)
_cell_angle_gamma                86.331(2)
_cell_volume                     1883.28(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9280
_cell_measurement_theta_min      2.197
_cell_measurement_theta_max      26.761

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.343
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6195
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19760
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.725
_diffrn_reflns_theta_max         26.779
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7950
_reflns_number_gt                7021
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0209P)²+1.8320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7950
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0555
_refine_ls_wR_factor_gt          0.0528
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.5142(3) 0.2359(3) 0.5048(3) 0.0422(11) Uani 0.661(5) 1 d . . P A 1
F2A F 0.3869(2) 0.3624(2) 0.4485(2) 0.0542(7) Uani 0.661(5) 1 d . . P A 1
B1A B 0.4833(4) 0.3158(3) 0.4125(3) 0.0253(8) Uani 0.661(5) 1 d . . P A 1
H1A H 0.5468 0.3783 0.3597 0.030 Uiso 0.661(5) 1 calc R U P A 1
C1A C 0.4583(2) 0.2617(2) 0.3336(2) 0.0144(6) Uani 0.661(5) 1 d . . P A 1
F3 F 0.5623(6) 0.3949(5) 0.3562(5) 0.043(2) Uani 0.339(5) 1 d . . P A 2
F2B F 0.3869(2) 0.3624(2) 0.4485(2) 0.0542(7) Uani 0.339(5) 1 d . . P A 2
B1B B 0.4833(4) 0.3158(3) 0.4125(3) 0.0253(8) Uani 0.339(5) 1 d . . P A 2
H1B H 0.4999 0.2533 0.4844 0.030 Uiso 0.339(5) 1 calc R U P A 2
C1B C 0.4583(2) 0.2617(2) 0.3336(2) 0.0144(6) Uani 0.339(5) 1 d . . P A 2
C2 C 0.3323(3) 0.2723(3) 0.3137(3) 0.0175(6) Uani 1 1 d . . . . .
H2 H 0.2663 0.3143 0.3534 0.021 Uiso 1 1 calc R U . A 1
B2 B 0.4457(3) 0.3575(3) 0.1962(3) 0.0154(7) Uani 1 1 d . . . . .
H2A H 0.4590 0.4523 0.1562 0.019 Uiso 1 1 calc R U . A 1
B3 B 0.5592(3) 0.2706(3) 0.2105(3) 0.0135(6) Uani 1 1 d . . . . .
H3 H 0.6490 0.3077 0.1784 0.016 Uiso 1 1 calc R U . A 1
B4 B 0.5076(3) 0.1375(3) 0.3423(3) 0.0129(6) Uani 1 1 d . . . . .
H4 H 0.5634 0.0870 0.3969 0.015 Uiso 1 1 calc R U . A 1
B5 B 0.3626(3) 0.1427(3) 0.4089(3) 0.0152(7) Uani 1 1 d . . . . .
H5 H 0.3217 0.0970 0.5078 0.018 Uiso 1 1 calc R U . A 1
B6 B 0.5222(3) 0.1509(3) 0.2019(3) 0.0121(6) Uani 1 1 d . . . . .
I1 I 0.65242(2) 0.06715(2) 0.12933(2) 0.01965(5) Uani 1 1 d . . . . .
B7 B 0.4855(3) 0.2889(3) 0.1092(3) 0.0134(6) Uani 1 1 d . . . . .
H7 H 0.5265 0.3376 0.0103 0.016 Uiso 1 1 calc R U . . .
B8 B 0.4008(3) 0.0701(3) 0.3258(3) 0.0135(7) Uani 1 1 d . . . . .
H8 H 0.3859 -0.0250 0.3690 0.016 Uiso 1 1 calc R U . . .
B9 B 0.2874(3) 0.1586(3) 0.3099(3) 0.0158(7) Uani 1 1 d . . . . .
H9 H 0.1970 0.1226 0.3433 0.019 Uiso 1 1 calc R U . . .
B10 B 0.3400(3) 0.2923(3) 0.1771(3) 0.0152(7) Uani 1 1 d . . . . .
H10 H 0.2840 0.3439 0.1233 0.018 Uiso 1 1 calc R U . . .
B11 B 0.3872(3) 0.1646(3) 0.1811(3) 0.0127(6) Uani 1 1 d . . . . .
I2 I 0.33500(2) 0.10428(2) 0.07867(2) 0.02046(5) Uani 1 1 d . . . . .
F4 F 0.90466(18) 0.23551(18) 0.5572(2) 0.0379(5) Uani 1 1 d . . . . .
F5 F 1.08281(17) 0.17683(18) 0.52642(17) 0.0329(5) Uani 1 1 d . . . . .
H1 H 0.951(2) 0.079(2) 0.677(2) 0.008(7) Uiso 1 1 d . . . . .
B21 B 0.9834(3) 0.1716(3) 0.6135(3) 0.0195(7) Uani 1 1 d . . . . .
C3 C 1.0147(2) 0.2321(2) 0.6840(2) 0.0124(6) Uani 1 1 d . . . . .
C4 C 1.1436(3) 0.2305(3) 0.6927(3) 0.0174(6) Uani 1 1 d . . . . .
H4A H 1.2092 0.1908 0.6496 0.021 Uiso 1 1 calc R U . . .
B22 B 1.1038(3) 0.3564(3) 0.6004(3) 0.0147(7) Uani 1 1 d . . . . .
H22 H 1.1379 0.4018 0.5008 0.018 Uiso 1 1 calc R U . . .
B23 B 0.9611(3) 0.3540(3) 0.6770(3) 0.0123(6) Uani 1 1 d . . . . .
H23 H 0.8996 0.3996 0.6280 0.015 Uiso 1 1 calc R U . . .
B24 B 0.9198(3) 0.2199(3) 0.8110(3) 0.0134(6) Uani 1 1 d . . . . .
H24 H 0.8314 0.1772 0.8502 0.016 Uiso 1 1 calc R U . . .
B25 B 1.0392(3) 0.1407(3) 0.8170(3) 0.0156(7) Uani 1 1 d . . . . .
H25 H 1.0311 0.0455 0.8587 0.019 Uiso 1 1 calc R U . . .
B26 B 1.1465(3) 0.2152(3) 0.8241(3) 0.0178(7) Uani 1 1 d . . . . .
H26 H 1.2090 0.1691 0.8714 0.021 Uiso 1 1 calc R U . . .
B27 B 1.1868(3) 0.3489(3) 0.6900(3) 0.0164(7) Uani 1 1 d . . . . .
H27 H 1.2759 0.3904 0.6493 0.020 Uiso 1 1 calc R U . . .
B28 B 1.0682(3) 0.4300(3) 0.6828(3) 0.0136(6) Uani 1 1 d . . . . .
H28 H 1.0778 0.5255 0.6385 0.016 Uiso 1 1 calc R U . . .
B29 B 0.9547(3) 0.3441(3) 0.8139(3) 0.0128(6) Uani 1 1 d . . . . .
I3 I 0.82417(2) 0.42265(2) 0.89322(2) 0.01610(5) Uani 1 1 d . . . . .
B30 B 1.0019(3) 0.2110(3) 0.9024(3) 0.0145(7) Uani 1 1 d . . . . .
H30 H 0.9677 0.1629 1.0020 0.017 Uiso 1 1 calc R U . . .
B31 B 1.0944(3) 0.3410(3) 0.8225(3) 0.0134(6) Uani 1 1 d . . . . .
I4 I 1.15108(2) 0.41307(2) 0.91293(2) 0.01936(5) Uani 1 1 d . . . . .
N1 N 0.4100(2) 0.68855(19) 0.3054(2) 0.0138(5) Uani 1 1 d . . . . .
C5 C 0.3363(3) 0.6150(3) 0.4309(3) 0.0271(8) Uani 1 1 d . . . . .
H5A H 0.3408 0.5345 0.4525 0.041 Uiso 1 1 calc R U . . .
H5B H 0.2577 0.6327 0.4378 0.041 Uiso 1 1 calc R U . . .
H5C H 0.3620 0.6295 0.4846 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3958(3) 0.8106(3) 0.2691(3) 0.0327(8) Uani 1 1 d . . . . .
H6A H 0.4414 0.8585 0.1857 0.049 Uiso 1 1 calc R U . . .
H6B H 0.4208 0.8306 0.3196 0.049 Uiso 1 1 calc R U . . .
H6C H 0.3158 0.8230 0.2780 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3768(3) 0.6604(3) 0.2244(3) 0.0257(7) Uani 1 1 d . . . . .
H7A H 0.4251 0.7089 0.1422 0.039 Uiso 1 1 calc R U . . .
H7B H 0.2974 0.6738 0.2299 0.039 Uiso 1 1 calc R U . . .
H7C H 0.3860 0.5801 0.2478 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5298(3) 0.6680(3) 0.2980(3) 0.0278(8) Uani 1 1 d . . . . .
H8A H 0.5783 0.7147 0.2156 0.042 Uiso 1 1 calc R U . . .
H8B H 0.5385 0.5872 0.3237 0.042 Uiso 1 1 calc R U . . .
H8C H 0.5517 0.6885 0.3499 0.042 Uiso 1 1 calc R U . . .
N2 N 0.8944(2) 0.2046(2) 0.3140(2) 0.0159(5) Uani 1 1 d . . . . .
C9 C 0.9943(3) 0.2866(3) 0.2711(3) 0.0233(7) Uani 1 1 d . . . . .
H9A H 1.0624 0.2616 0.2334 0.035 Uiso 1 1 calc R U . . .
H9B H 1.0043 0.2896 0.3387 0.035 Uiso 1 1 calc R U . . .
H9C H 0.9821 0.3626 0.2129 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7905(3) 0.2455(3) 0.3676(3) 0.0255(7) Uani 1 1 d . . . . .
H10A H 0.7245 0.1917 0.3963 0.038 Uiso 1 1 calc R U . . .
H10B H 0.7795 0.3208 0.3072 0.038 Uiso 1 1 calc R U . . .
H10C H 0.7994 0.2507 0.4344 0.038 Uiso 1 1 calc R U . . .
C11 C 0.9104(3) 0.0904(3) 0.4069(3) 0.0293(8) Uani 1 1 d . . . . .
H11A H 0.8463 0.0356 0.4327 0.044 Uiso 1 1 calc R U . . .
H11B H 0.9147 0.0957 0.4753 0.044 Uiso 1 1 calc R U . . .
H11C H 0.9808 0.0649 0.3740 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8807(3) 0.1951(3) 0.2133(3) 0.0322(8) Uani 1 1 d . . . . .
H12A H 0.8160 0.1396 0.2430 0.048 Uiso 1 1 calc R U . . .
H12B H 0.9496 0.1699 0.1773 0.048 Uiso 1 1 calc R U . . .
H12C H 0.8677 0.2697 0.1534 0.048 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1A 1.340(5) . ?
F2A B1A 1.386(4) . ?
B1A C1A 1.663(4) . ?
B1A H1A 1.0000 . ?
C1A C2 1.657(4) . ?
C1A B3 1.709(4) . ?
C1A B4 1.709(4) . ?
C1A B5 1.716(4) . ?
C1A B2 1.721(4) . ?
F3 B1B 1.254(7) . ?
F2B B1B 1.386(4) . ?
B1B C1B 1.663(4) . ?
B1B H1B 1.0000 . ?
C1B C2 1.657(4) . ?
C1B B3 1.709(4) . ?
C1B B4 1.709(4) . ?
C1B B5 1.716(4) . ?
C1B B2 1.721(4) . ?
C2 B5 1.695(4) . ?
C2 B9 1.696(4) . ?
C2 B2 1.705(4) . ?
C2 B10 1.707(4) . ?
C2 H2 1.1200 . ?
B2 B3 1.773(5) . ?
B2 B7 1.773(4) . ?
B2 B10 1.776(5) . ?
B2 H2A 1.1200 . ?
B3 B4 1.774(4) . ?
B3 B6 1.776(4) . ?
B3 B7 1.787(5) . ?
B3 H3 1.1200 . ?
B4 B5 1.770(5) . ?
B4 B6 1.773(4) . ?
B4 B8 1.784(5) . ?
B4 H4 1.1200 . ?
B5 B8 1.774(4) . ?
B5 B9 1.782(5) . ?
B5 H5 1.1200 . ?
B6 B11 1.771(5) . ?
B6 B8 1.781(4) . ?
B6 B7 1.792(4) . ?
B6 I1 2.181(3) . ?
B7 B10 1.775(5) . ?
B7 B11 1.790(5) . ?
B7 H7 1.1200 . ?
B8 B9 1.785(5) . ?
B8 B11 1.797(4) . ?
B8 H8 1.1200 . ?
B9 B11 1.775(4) . ?
B9 B10 1.784(5) . ?
B9 H9 1.1200 . ?
B10 B11 1.766(4) . ?
B10 H10 1.1200 . ?
B11 I2 2.175(3) . ?
F4 B21 1.411(4) . ?
F5 B21 1.404(4) . ?
B21 C3 1.661(4) . ?
B21 H1 1.12(3) . ?
C3 C4 1.644(4) . ?
C3 B24 1.702(4) . ?
C3 B23 1.706(4) . ?
C3 B22 1.717(4) . ?
C3 B25 1.725(4) . ?
C4 B25 1.695(4) . ?
C4 B27 1.700(4) . ?
C4 B22 1.700(4) . ?
C4 B26 1.701(4) . ?
C4 H4A 1.1200 . ?
B22 B23 1.757(4) . ?
B22 B28 1.777(4) . ?
B22 B27 1.784(5) . ?
B22 H22 1.1200 . ?
B23 B29 1.770(4) . ?
B23 B28 1.777(5) . ?
B23 B24 1.783(4) . ?
B23 H23 1.1200 . ?
B24 B25 1.774(5) . ?
B24 B29 1.780(4) . ?
B24 B30 1.789(5) . ?
B24 H24 1.1200 . ?
B25 B30 1.773(4) . ?
B25 B26 1.776(5) . ?
B25 H25 1.1200 . ?
B26 B31 1.771(4) . ?
B26 B30 1.779(5) . ?
B26 B27 1.780(5) . ?
B26 H26 1.1200 . ?
B27 B31 1.769(5) . ?
B27 B28 1.780(5) . ?
B27 H27 1.1200 . ?
B28 B29 1.781(4) . ?
B28 B31 1.799(4) . ?
B28 H28 1.1200 . ?
B29 B31 1.776(5) . ?
B29 B30 1.789(4) . ?
B29 I3 2.179(3) . ?
B30 B31 1.795(5) . ?
B30 H30 1.1200 . ?
B31 I4 2.173(3) . ?
N1 C8 1.482(4) . ?
N1 C6 1.487(4) . ?
N1 C7 1.490(4) . ?
N1 C5 1.496(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N2 C12 1.489(4) . ?
N2 C11 1.489(4) . ?
N2 C9 1.491(4) . ?
N2 C10 1.495(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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
F1 B1A F2A 112.3(3) . . ?
F1 B1A C1A 110.8(3) . . ?
F2A B1A C1A 108.2(3) . . ?
F1 B1A H1A 108.5 . . ?
F2A B1A H1A 108.5 . . ?
C1A B1A H1A 108.5 . . ?
C2 C1A B1A 118.1(2) . . ?
C2 C1A B3 109.6(2) . . ?
B1A C1A B3 122.4(3) . . ?
C2 C1A B4 109.4(2) . . ?
B1A C1A B4 122.6(2) . . ?
B3 C1A B4 62.52(18) . . ?
C2 C1A B5 60.28(18) . . ?
B1A C1A B5 117.3(2) . . ?
B3 C1A B5 113.5(2) . . ?
B4 C1A B5 62.24(18) . . ?
C2 C1A B2 60.58(18) . . ?
B1A C1A B2 116.8(2) . . ?
B3 C1A B2 62.27(18) . . ?
B4 C1A B2 113.5(2) . . ?
B5 C1A B2 112.7(2) . . ?
F3 B1B F2B 106.0(4) . . ?
F3 B1B C1B 114.7(4) . . ?
F2B B1B C1B 108.2(3) . . ?
F3 B1B H1B 109.3 . . ?
F2B B1B H1B 109.3 . . ?
C1B B1B H1B 109.3 . . ?
C2 C1B B1B 118.1(2) . . ?
C2 C1B B3 109.6(2) . . ?
B1B C1B B3 122.4(3) . . ?
C2 C1B B4 109.4(2) . . ?
B1B C1B B4 122.6(2) . . ?
B3 C1B B4 62.52(18) . . ?
C2 C1B B5 60.28(18) . . ?
B1B C1B B5 117.3(2) . . ?
B3 C1B B5 113.5(2) . . ?
B4 C1B B5 62.24(18) . . ?
C2 C1B B2 60.58(18) . . ?
B1B C1B B2 116.8(2) . . ?
B3 C1B B2 62.27(18) . . ?
B4 C1B B2 113.5(2) . . ?
B5 C1B B2 112.7(2) . . ?
C1B C2 B5 61.59(18) . . ?
C1A C2 B5 61.59(18) . . ?
C1B C2 B9 112.8(2) . . ?
C1A C2 B9 112.8(2) . . ?
B5 C2 B9 63.40(19) . . ?
C1B C2 B2 61.56(18) . . ?
C1A C2 B2 61.56(18) . . ?
B5 C2 B2 114.7(2) . . ?
B9 C2 B2 115.4(2) . . ?
C1B C2 B10 112.2(2) . . ?
C1A C2 B10 112.2(2) . . ?
B5 C2 B10 115.5(2) . . ?
B9 C2 B10 63.25(19) . . ?
B2 C2 B10 62.74(19) . . ?
C1A C2 H2 120.3 . . ?
B5 C2 H2 117.2 . . ?
B9 C2 H2 117.4 . . ?
B2 C2 H2 117.6 . . ?
B10 C2 H2 117.9 . . ?
C2 B2 C1A 57.86(17) . . ?
C2 B2 C1B 57.86(17) . . ?
C2 B2 B3 104.5(2) . . ?
C1A B2 B3 58.53(17) . . ?
C1B B2 B3 58.53(17) . . ?
C2 B2 B7 104.9(2) . . ?
C1A B2 B7 106.0(2) . . ?
C1B B2 B7 106.0(2) . . ?
B3 B2 B7 60.51(18) . . ?
C2 B2 B10 58.69(18) . . ?
C1A B2 B10 106.0(2) . . ?
C1B B2 B10 106.0(2) . . ?
B3 B2 B10 108.2(2) . . ?
B7 B2 B10 60.01(18) . . ?
C2 B2 H2A 124.6 . . ?
C1A B2 H2A 123.6 . . ?
B3 B2 H2A 122.3 . . ?
B7 B2 H2A 122.5 . . ?
B10 B2 H2A 121.8 . . ?
C1B B3 B2 59.20(17) . . ?
C1A B3 B2 59.20(17) . . ?
C1B B3 B4 58.75(17) . . ?
C1A B3 B4 58.75(17) . . ?
B2 B3 B4 108.0(2) . . ?
C1B B3 B6 105.0(2) . . ?
C1A B3 B6 105.0(2) . . ?
B2 B3 B6 107.5(2) . . ?
B4 B3 B6 59.93(17) . . ?
C1B B3 B7 105.9(2) . . ?
C1A B3 B7 105.9(2) . . ?
B2 B3 B7 59.76(18) . . ?
B4 B3 B7 108.7(2) . . ?
B6 B3 B7 60.40(18) . . ?
C1A B3 H3 124.1 . . ?
B2 B3 H3 121.8 . . ?
B4 B3 H3 121.4 . . ?
B6 B3 H3 122.5 . . ?
B7 B3 H3 121.7 . . ?
C1B B4 B5 59.08(18) . . ?
C1A B4 B5 59.08(18) . . ?
C1B B4 B6 105.1(2) . . ?
C1A B4 B6 105.1(2) . . ?
B5 B4 B6 107.5(2) . . ?
C1B B4 B3 58.72(17) . . ?
C1A B4 B3 58.72(17) . . ?
B5 B4 B3 107.8(2) . . ?
B6 B4 B3 60.10(17) . . ?
C1B B4 B8 105.8(2) . . ?
C1A B4 B8 105.8(2) . . ?
B5 B4 B8 59.89(18) . . ?
B6 B4 B8 60.11(18) . . ?
B3 B4 B8 108.6(2) . . ?
C1A B4 H4 124.1 . . ?
B5 B4 H4 121.8 . . ?
B6 B4 H4 122.5 . . ?
B3 B4 H4 121.4 . . ?
B8 B4 H4 121.8 . . ?
C2 B5 C1A 58.12(17) . . ?
C2 B5 C1B 58.12(17) . . ?
C2 B5 B4 104.9(2) . . ?
C1A B5 B4 58.68(17) . . ?
C1B B5 B4 58.68(17) . . ?
C2 B5 B8 104.9(2) . . ?
C1A B5 B8 105.9(2) . . ?
C1B B5 B8 105.9(2) . . ?
B4 B5 B8 60.44(18) . . ?
C2 B5 B9 58.32(18) . . ?
C1A B5 B9 105.9(2) . . ?
C1B B5 B9 105.9(2) . . ?
B4 B5 B9 108.4(2) . . ?
B8 B5 B9 60.28(18) . . ?
C2 B5 H5 124.6 . . ?
C1A B5 H5 123.5 . . ?
B4 B5 H5 122.0 . . ?
B8 B5 H5 122.5 . . ?
B9 B5 H5 121.8 . . ?
B11 B6 B4 108.7(2) . . ?
B11 B6 B3 108.3(2) . . ?
B4 B6 B3 59.98(17) . . ?
B11 B6 B8 60.78(18) . . ?
B4 B6 B8 60.26(17) . . ?
B3 B6 B8 108.6(2) . . ?
B11 B6 B7 60.33(18) . . ?
B4 B6 B7 108.5(2) . . ?
B3 B6 B7 60.11(18) . . ?
B8 B6 B7 109.4(2) . . ?
B11 B6 I1 122.75(19) . . ?
B4 B6 I1 120.06(19) . . ?
B3 B6 I1 120.8(2) . . ?
B8 B6 I1 120.90(18) . . ?
B7 B6 I1 122.02(18) . . ?
B2 B7 B10 60.07(18) . . ?
B2 B7 B3 59.74(18) . . ?
B10 B7 B3 107.6(2) . . ?
B2 B7 B11 107.0(2) . . ?
B10 B7 B11 59.38(18) . . ?
B3 B7 B11 107.0(2) . . ?
B2 B7 B6 106.8(2) . . ?
B10 B7 B6 106.7(2) . . ?
B3 B7 B6 59.50(17) . . ?
B11 B7 B6 59.25(18) . . ?
B2 B7 H7 122.1 . . ?
B10 B7 H7 122.1 . . ?
B3 B7 H7 122.0 . . ?
B11 B7 H7 122.5 . . ?
B6 B7 H7 122.7 . . ?
B5 B8 B6 106.9(2) . . ?
B5 B8 B4 59.68(18) . . ?
B6 B8 B4 59.63(18) . . ?
B5 B8 B9 60.07(18) . . ?
B6 B8 B9 106.9(2) . . ?
B4 B8 B9 107.6(2) . . ?
B5 B8 B11 107.0(2) . . ?
B6 B8 B11 59.32(18) . . ?
B4 B8 B11 107.0(2) . . ?
B9 B8 B11 59.42(18) . . ?
B5 B8 H8 122.2 . . ?
B6 B8 H8 122.5 . . ?
B4 B8 H8 122.0 . . ?
B9 B8 H8 122.0 . . ?
B11 B8 H8 122.5 . . ?
C2 B9 B11 104.0(2) . . ?
C2 B9 B5 58.27(18) . . ?
B11 B9 B5 107.6(2) . . ?
C2 B9 B10 58.68(18) . . ?
B11 B9 B10 59.48(18) . . ?
B5 B9 B10 107.6(2) . . ?
C2 B9 B8 104.3(2) . . ?
B11 B9 B8 60.61(18) . . ?
B5 B9 B8 59.66(18) . . ?
B10 B9 B8 108.2(2) . . ?
C2 B9 H9 125.2 . . ?
B11 B9 H9 122.6 . . ?
B5 B9 H9 121.9 . . ?
B10 B9 H9 121.6 . . ?
B8 B9 H9 122.1 . . ?
C2 B10 B11 104.0(2) . . ?
C2 B10 B7 104.7(2) . . ?
B11 B10 B7 60.74(18) . . ?
C2 B10 B2 58.56(18) . . ?
B11 B10 B2 108.0(2) . . ?
B7 B10 B2 59.92(18) . . ?
C2 B10 B9 58.06(18) . . ?
B11 B10 B9 60.01(18) . . ?
B7 B10 B9 108.8(2) . . ?
B2 B10 B9 107.7(2) . . ?
C2 B10 H10 125.4 . . ?
B11 B10 H10 122.4 . . ?
B7 B10 H10 121.7 . . ?
B2 B10 H10 121.7 . . ?
B9 B10 H10 121.5 . . ?
B10 B11 B6 108.0(2) . . ?
B10 B11 B9 60.51(18) . . ?
B6 B11 B9 107.8(2) . . ?
B10 B11 B7 59.88(18) . . ?
B6 B11 B7 60.43(18) . . ?
B9 B11 B7 108.5(2) . . ?
B10 B11 B8 108.5(2) . . ?
B6 B11 B8 59.90(18) . . ?
B9 B11 B8 59.96(18) . . ?
B7 B11 B8 108.7(2) . . ?
B10 B11 I2 119.22(19) . . ?
B6 B11 I2 124.17(19) . . ?
B9 B11 I2 120.1(2) . . ?
B7 B11 I2 121.23(19) . . ?
B8 B11 I2 122.82(19) . . ?
F5 B21 F4 109.1(3) . . ?
F5 B21 C3 108.4(3) . . ?
F4 B21 C3 107.7(2) . . ?
F5 B21 H1 107.6(15) . . ?
F4 B21 H1 113.1(15) . . ?
C3 B21 H1 110.8(14) . . ?
C4 C3 B21 119.0(2) . . ?
C4 C3 B24 109.6(2) . . ?
B21 C3 B24 120.9(2) . . ?
C4 C3 B23 109.2(2) . . ?
B21 C3 B23 122.6(2) . . ?
B24 C3 B23 63.07(17) . . ?
C4 C3 B22 60.73(18) . . ?
B21 C3 B22 118.1(2) . . ?
B24 C3 B22 113.9(2) . . ?
B23 C3 B22 61.77(18) . . ?
C4 C3 B25 60.37(18) . . ?
B21 C3 B25 116.1(2) . . ?
B24 C3 B25 62.34(18) . . ?
B23 C3 B25 113.8(2) . . ?
B22 C3 B25 113.1(2) . . ?
C3 C4 B25 62.19(18) . . ?
C3 C4 B27 112.8(2) . . ?
B25 C4 B27 115.7(2) . . ?
C3 C4 B22 61.78(18) . . ?
B25 C4 B22 115.6(2) . . ?
B27 C4 B22 63.30(19) . . ?
C3 C4 B26 113.0(2) . . ?
B25 C4 B26 63.07(19) . . ?
B27 C4 B26 63.12(19) . . ?
B22 C4 B26 115.9(2) . . ?
C3 C4 H4A 119.9 . . ?
B25 C4 H4A 116.9 . . ?
B27 C4 H4A 117.6 . . ?
B22 C4 H4A 116.9 . . ?
B26 C4 H4A 117.6 . . ?
C4 B22 C3 57.48(17) . . ?
C4 B22 B23 104.3(2) . . ?
C3 B22 B23 58.80(17) . . ?
C4 B22 B28 104.5(2) . . ?
C3 B22 B28 105.8(2) . . ?
B23 B22 B28 60.37(18) . . ?
C4 B22 B27 58.33(18) . . ?
C3 B22 B27 105.4(2) . . ?
B23 B22 B27 107.9(2) . . ?
B28 B22 B27 59.97(18) . . ?
C4 B22 H22 125.0 . . ?
C3 B22 H22 123.7 . . ?
B23 B22 H22 122.2 . . ?
B28 B22 H22 122.6 . . ?
B27 B22 H22 122.1 . . ?
C3 B23 B22 59.43(17) . . ?
C3 B23 B29 105.0(2) . . ?
B22 B23 B29 108.0(2) . . ?
C3 B23 B28 106.3(2) . . ?
B22 B23 B28 60.36(18) . . ?
B29 B23 B28 60.26(18) . . ?
C3 B23 B24 58.36(16) . . ?
B22 B23 B24 108.1(2) . . ?
B29 B23 B24 60.15(17) . . ?
B28 B23 B24 108.9(2) . . ?
C3 B23 H23 124.2 . . ?
B22 B23 H23 121.3 . . ?
B29 B23 H23 122.4 . . ?
B28 B23 H23 121.4 . . ?
B24 B23 H23 121.4 . . ?
C3 B24 B25 59.45(17) . . ?
C3 B24 B29 104.7(2) . . ?
B25 B24 B29 107.3(2) . . ?
C3 B24 B23 58.57(17) . . ?
B25 B24 B23 107.8(2) . . ?
B29 B24 B23 59.57(17) . . ?
C3 B24 B30 105.8(2) . . ?
B25 B24 B30 59.69(18) . . ?
B29 B24 B30 60.17(18) . . ?
B23 B24 B30 108.1(2) . . ?
C3 B24 H24 124.1 . . ?
B25 B24 H24 121.7 . . ?
B29 B24 H24 122.8 . . ?
B23 B24 H24 121.7 . . ?
B30 B24 H24 121.9 . . ?
C4 B25 C3 57.44(17) . . ?
C4 B25 B30 104.6(2) . . ?
C3 B25 B30 105.5(2) . . ?
C4 B25 B24 104.0(2) . . ?
C3 B25 B24 58.21(17) . . ?
B30 B25 B24 60.57(18) . . ?
C4 B25 B26 58.63(18) . . ?
C3 B25 B26 105.6(2) . . ?
B30 B25 B26 60.15(19) . . ?
B24 B25 B26 108.3(2) . . ?
C4 B25 H25 125.0 . . ?
C3 B25 H25 124.0 . . ?
B30 B25 H25 122.6 . . ?
B24 B25 H25 122.4 . . ?
B26 B25 H25 121.7 . . ?
C4 B26 B31 104.0(2) . . ?
C4 B26 B25 58.30(18) . . ?
B31 B26 B25 108.2(2) . . ?
C4 B26 B30 104.1(2) . . ?
B31 B26 B30 60.74(18) . . ?
B25 B26 B30 59.84(19) . . ?
C4 B26 B27 58.39(18) . . ?
B31 B26 B27 59.75(18) . . ?
B25 B26 B27 107.8(2) . . ?
B30 B26 B27 108.4(2) . . ?
C4 B26 H26 125.5 . . ?
B31 B26 H26 122.3 . . ?
B25 B26 H26 121.6 . . ?
B30 B26 H26 122.1 . . ?
B27 B26 H26 121.5 . . ?
C4 B27 B31 104.1(2) . . ?
C4 B27 B28 104.4(2) . . ?
B31 B27 B28 60.91(18) . . ?
C4 B27 B26 58.48(18) . . ?
B31 B27 B26 59.87(18) . . ?
B28 B27 B26 108.8(2) . . ?
C4 B27 B22 58.37(18) . . ?
B31 B27 B22 108.2(2) . . ?
B28 B27 B22 59.81(18) . . ?
B26 B27 B22 108.0(2) . . ?
C4 B27 H27 125.4 . . ?
B31 B27 H27 122.2 . . ?
B28 B27 H27 121.9 . . ?
B26 B27 H27 121.3 . . ?
B22 B27 H27 121.6 . . ?
B22 B28 B23 59.27(18) . . ?
B22 B28 B27 60.21(18) . . ?
B23 B28 B27 107.3(2) . . ?
B22 B28 B29 106.7(2) . . ?
B23 B28 B29 59.67(18) . . ?
B27 B28 B29 106.6(2) . . ?
B22 B28 B31 107.2(2) . . ?
B23 B28 B31 107.2(2) . . ?
B27 B28 B31 59.24(18) . . ?
B29 B28 B31 59.49(18) . . ?
B22 B28 H28 122.2 . . ?
B23 B28 H28 122.2 . . ?
B27 B28 H28 122.2 . . ?
B29 B28 H28 122.6 . . ?
B31 B28 H28 122.3 . . ?
B23 B29 B31 108.5(2) . . ?
B23 B29 B24 60.28(18) . . ?
B31 B29 B24 108.5(2) . . ?
B23 B29 B28 60.06(18) . . ?
B31 B29 B28 60.76(18) . . ?
B24 B29 B28 108.8(2) . . ?
B23 B29 B30 108.7(2) . . ?
B31 B29 B30 60.46(18) . . ?
B24 B29 B30 60.14(18) . . ?
B28 B29 B30 109.5(2) . . ?
B23 B29 I3 120.14(19) . . ?
B31 B29 I3 122.49(19) . . ?
B24 B29 I3 120.9(2) . . ?
B28 B29 I3 120.56(19) . . ?
B30 B29 I3 122.09(19) . . ?
B25 B30 B26 60.01(19) . . ?
B25 B30 B24 59.74(18) . . ?
B26 B30 B24 107.5(2) . . ?
B25 B30 B29 107.0(2) . . ?
B26 B30 B29 106.7(2) . . ?
B24 B30 B29 59.69(18) . . ?
B25 B30 B31 107.3(2) . . ?
B26 B30 B31 59.42(18) . . ?
B24 B30 B31 107.3(2) . . ?
B29 B30 B31 59.40(18) . . ?
B25 B30 H30 122.1 . . ?
B26 B30 H30 122.2 . . ?
B24 B30 H30 121.9 . . ?
B29 B30 H30 122.6 . . ?
B31 B30 H30 122.3 . . ?
B27 B31 B26 60.38(18) . . ?
B27 B31 B29 107.3(2) . . ?
B26 B31 B29 107.6(2) . . ?
B27 B31 B30 108.2(2) . . ?
B26 B31 B30 59.84(18) . . ?
B29 B31 B30 60.14(18) . . ?
B27 B31 B28 59.84(18) . . ?
B26 B31 B28 108.4(2) . . ?
B29 B31 B28 59.75(18) . . ?
B30 B31 B28 108.4(2) . . ?
B27 B31 I4 120.5(2) . . ?
B26 B31 I4 120.7(2) . . ?
B29 B31 I4 123.64(19) . . ?
B30 B31 I4 122.22(19) . . ?
B28 B31 I4 121.62(19) . . ?
C8 N1 C6 109.7(3) . . ?
C8 N1 C7 109.8(2) . . ?
C6 N1 C7 109.0(2) . . ?
C8 N1 C5 109.1(2) . . ?
C6 N1 C5 109.5(2) . . ?
C7 N1 C5 109.7(2) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 N2 C11 109.5(2) . . ?
C12 N2 C9 110.3(3) . . ?
C11 N2 C9 109.4(2) . . ?
C12 N2 C10 109.7(2) . . ?
C11 N2 C10 108.8(2) . . ?
C9 N2 C10 109.1(2) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         1.054
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.102

