# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_C12H10BN
_database_code_depnum_ccdc_archive 'CCDC 1877467'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2019-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H10 B N'
_chemical_formula_sum            'C12 H10 B N'
_chemical_formula_weight         179.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2912(5)
_cell_length_b                   6.0861(3)
_cell_length_c                   8.3411(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.492(3)
_cell_angle_gamma                90
_cell_volume                     460.50(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2856
_cell_measurement_theta_min      4.88
_cell_measurement_theta_max      67.19

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.565
_shelx_estimated_absorpt_T_min   0.905
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6754
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   
;
Sheldrick, G.M. (2013). SADABS. Bruker AXS Inc. Madison, WI USA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\uS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker Kappa DUO CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3742
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.875
_diffrn_reflns_theta_max         67.325
_diffrn_reflns_theta_full        67.325
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             822
_reflns_number_gt                767
_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 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+0.1706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         822
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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 0.40830(12) 0.36488(18) 0.37926(13) 0.0197(3) Uani 0.5 1 d . . P A 1
B1 B 0.55053(14) 0.2897(2) 0.46380(15) 0.0194(3) Uani 0.5 1 d . . P A 1
H1B H 0.589(3) 0.127(5) 0.434(3) 0.023 Uiso 0.5 1 d . U P B 1
C6 C 0.40830(12) 0.36488(18) 0.37926(13) 0.0197(3) Uani 0.5 1 d . . P A 2
C7 C 0.55053(14) 0.2897(2) 0.46380(15) 0.0194(3) Uani 0.5 1 d . . P A 2
H7 H 0.5841 0.1486 0.4396 0.023 Uiso 0.5 1 calc R U P A 2
C1 C 0.35706(13) 0.57470(18) 0.41523(13) 0.0166(3) Uani 1 1 d . . . . .
C2 C 0.21485(13) 0.6422(2) 0.33033(14) 0.0221(3) Uani 1 1 d . . . . .
H2 H 0.1786 0.7815 0.3546 0.027 Uiso 1 1 calc R U . . .
C3 C 0.12890(14) 0.5127(2) 0.21505(15) 0.0256(4) Uani 1 1 d . . . . .
H3 H 0.0340 0.5616 0.1598 0.031 Uiso 1 1 calc R U . . .
C4 C 0.18157(14) 0.3046(2) 0.17789(15) 0.0246(4) Uani 1 1 d . . . . .
H4 H 0.1226 0.2142 0.0965 0.030 Uiso 1 1 calc R U . . .
C5 C 0.31656(13) 0.2345(2) 0.25880(14) 0.0214(3) Uani 1 1 d . . . . .
H5 H 0.3502 0.0938 0.2337 0.026 Uiso 1 1 calc R U . A 1


_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 C5 1.4127(17) . ?
N1 C1 1.4175(16) . ?
N1 B1 1.4318(17) . ?
B1 C1 1.4359(18) 3_666 ?
B1 H1B 1.10(3) . ?
C6 C5 1.4127(17) . ?
C6 C1 1.4175(16) . ?
C6 C7 1.4318(17) . ?
C7 C1 1.4359(18) 3_666 ?
C7 H7 0.9500 . ?
C1 C2 1.4182(17) . ?
C1 C7 1.4359(18) 3_666 ?
C1 B1 1.4359(18) 3_666 ?
C2 C3 1.3606(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.4161(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.3582(18) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 N1 C1 118.56(11) . . ?
C5 N1 B1 121.42(11) . . ?
C1 N1 B1 120.02(11) . . ?
N1 B1 C1 120.68(11) . 3_666 ?
N1 B1 H1B 119.2(14) . . ?
C1 B1 H1B 120.1(14) 3_666 . ?
C5 C6 C1 118.56(11) . . ?
C5 C6 C7 121.42(11) . . ?
C1 C6 C7 120.02(11) . . ?
C6 C7 C1 120.68(11) . 3_666 ?
C6 C7 H7 119.7 . . ?
C1 C7 H7 119.7 3_666 . ?
C6 C1 C2 118.33(11) . . ?
N1 C1 C2 118.33(11) . . ?
C6 C1 C7 119.31(11) . 3_666 ?
C2 C1 C7 122.36(11) . 3_666 ?
N1 C1 B1 119.31(11) . 3_666 ?
C2 C1 B1 122.36(11) . 3_666 ?
C3 C2 C1 121.75(12) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 119.67(12) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.87(12) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 N1 121.81(12) . . ?
C4 C5 C6 121.81(12) . . ?
C4 C5 H5 119.1 . . ?
N1 C5 H5 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 B1 C1 179.38(10) . . . 3_666 ?
C1 N1 B1 C1 -0.34(19) . . . 3_666 ?
C5 C6 C7 C1 179.38(10) . . . 3_666 ?
C1 C6 C7 C1 -0.34(19) . . . 3_666 ?
C5 C6 C1 C2 1.03(16) . . . . ?
C7 C6 C1 C2 -179.24(10) . . . . ?
C5 C6 C1 C7 -179.40(10) . . . 3_666 ?
C7 C6 C1 C7 0.33(18) . . . 3_666 ?
C5 N1 C1 C2 1.03(16) . . . . ?
B1 N1 C1 C2 -179.24(10) . . . . ?
C5 N1 C1 B1 -179.40(10) . . . 3_666 ?
B1 N1 C1 B1 0.33(18) . . . 3_666 ?
C6 C1 C2 C3 -0.97(18) . . . . ?
N1 C1 C2 C3 -0.97(18) . . . . ?
C7 C1 C2 C3 179.47(11) 3_666 . . . ?
B1 C1 C2 C3 179.47(11) 3_666 . . . ?
C1 C2 C3 C4 0.06(18) . . . . ?
C2 C3 C4 C5 0.80(18) . . . . ?
C3 C4 C5 N1 -0.72(18) . . . . ?
C3 C4 C5 C6 -0.72(18) . . . . ?
C1 N1 C5 C4 -0.21(18) . . . . ?
B1 N1 C5 C4 -179.93(11) . . . . ?
C1 C6 C5 C4 -0.21(18) . . . . ?
C7 C6 C5 C4 -179.93(11) . . . . ?

_refine_diff_density_max         0.220
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_C21H20BN
_database_code_depnum_ccdc_archive 'CCDC 1877468'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2019-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H20 B N'
_chemical_formula_sum            'C21 H20 B N'
_chemical_formula_weight         297.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   8.8660(6)
_cell_length_b                   9.3604(7)
_cell_length_c                   11.0495(8)
_cell_angle_alpha                82.031(2)
_cell_angle_beta                 82.674(2)
_cell_angle_gamma                66.299(2)
_cell_volume                     828.93(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      33.25

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7101
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
Sheldrick, G.M. (2013). SADABS. Bruker AXS Inc. Madison, WI USA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa DUO CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31412
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.867
_diffrn_reflns_theta_max         33.316
_diffrn_reflns_theta_full        25.242
_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 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             11905
_reflns_number_gt                10743
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_max     0.859
_reflns_Friedel_fraction_full    0.960

_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 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0802P)²+0.0652P] 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 x determined using 4480 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_chemical_absolute_configuration unk
_refine_ls_number_reflns         11905
_refine_ls_number_parameters     421
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.68697(17) 0.70961(15) 0.27106(13) 0.0181(2) Uani 1 1 d . . . . .
B1 B 0.5388(2) 0.68392(19) 0.24968(15) 0.0140(3) Uani 1 1 d . . . . .
C1 C 0.6991(2) 0.85463(19) 0.23434(15) 0.0206(3) Uani 1 1 d . . . . .
H1 H 0.6103 0.9364 0.1953 0.025 Uiso 1 1 calc R U . . .
C2 C 0.8337(2) 0.8824(2) 0.25270(18) 0.0267(4) Uani 1 1 d . . . . .
H2 H 0.8373 0.9822 0.2272 0.032 Uiso 1 1 calc R U . . .
C3 C 0.9686(2) 0.7615(2) 0.31007(18) 0.0273(4) Uani 1 1 d . . . . .
H3 H 1.0636 0.7796 0.3217 0.033 Uiso 1 1 calc R U . . .
C4 C 0.9611(2) 0.6197(2) 0.34828(17) 0.0241(3) Uani 1 1 d . . . . .
H4 H 1.0510 0.5396 0.3875 0.029 Uiso 1 1 calc R U . . .
C5 C 0.81974(19) 0.58918(18) 0.33034(14) 0.0176(3) Uani 1 1 d . . . . .
C6 C 0.8116(2) 0.44401(19) 0.36937(15) 0.0187(3) Uani 1 1 d . . . . .
H6 H 0.9013 0.3655 0.4099 0.022 Uiso 1 1 calc R U . . .
C7 C 0.67672(19) 0.40874(17) 0.35144(13) 0.0159(3) Uani 1 1 d . . . . .
C8 C 0.6741(2) 0.25859(18) 0.39302(15) 0.0206(3) Uani 1 1 d . . . . .
H8 H 0.7659 0.1808 0.4319 0.025 Uiso 1 1 calc R U . . .
C9 C 0.5420(2) 0.22472(18) 0.37787(16) 0.0227(3) Uani 1 1 d . . . . .
H9 H 0.5411 0.1249 0.4079 0.027 Uiso 1 1 calc R U . . .
C10 C 0.4056(2) 0.3389(2) 0.31701(16) 0.0224(3) Uani 1 1 d . . . . .
H10 H 0.3140 0.3153 0.3053 0.027 Uiso 1 1 calc R U . . .
C11 C 0.4073(2) 0.48303(18) 0.27546(14) 0.0183(3) Uani 1 1 d . . . . .
H11 H 0.3163 0.5581 0.2341 0.022 Uiso 1 1 calc R U . . .
C12 C 0.54017(17) 0.52388(16) 0.29201(12) 0.0127(2) Uani 1 1 d . . . . .
C13 C 0.38714(18) 0.81946(16) 0.18866(13) 0.0148(2) Uani 1 1 d . . . . .
C14 C 0.27594(18) 0.94282(17) 0.25621(13) 0.0156(2) Uani 1 1 d . . . . .
C15 C 0.13952(19) 1.06027(18) 0.20278(14) 0.0185(3) Uani 1 1 d . . . . .
H15 H 0.0666 1.1427 0.2494 0.022 Uiso 1 1 calc R U . . .
C16 C 0.1082(2) 1.05893(19) 0.08233(15) 0.0212(3) Uani 1 1 d . . . . .
C17 C 0.2185(2) 0.9374(2) 0.01530(14) 0.0211(3) Uani 1 1 d . . . . .
H17 H 0.1992 0.9350 -0.0669 0.025 Uiso 1 1 calc R U . . .
C18 C 0.35649(19) 0.81929(18) 0.06631(13) 0.0179(3) Uani 1 1 d . . . . .
C19 C 0.3001(2) 0.94715(19) 0.38853(14) 0.0205(3) Uani 1 1 d . . . . .
H19A H 0.2265 1.0493 0.4159 0.031 Uiso 1 1 calc R U . . .
H19B H 0.4151 0.9307 0.3958 0.031 Uiso 1 1 calc R U . . .
H19C H 0.2745 0.8642 0.4397 0.031 Uiso 1 1 calc R U . . .
C20 C -0.0398(2) 1.1867(2) 0.02627(19) 0.0317(4) Uani 1 1 d . . . . .
H20A H -0.0081 1.2709 -0.0159 0.048 Uiso 1 1 calc R U . . .
H20B H -0.1275 1.2286 0.0910 0.048 Uiso 1 1 calc R U . . .
H20C H -0.0799 1.1437 -0.0327 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4737(2) 0.6934(2) -0.01223(15) 0.0236(3) Uani 1 1 d . . . . .
H21A H 0.4137 0.6808 -0.0759 0.035 Uiso 1 1 calc R U . . .
H21B H 0.5197 0.5941 0.0391 0.035 Uiso 1 1 calc R U . . .
H21C H 0.5636 0.7238 -0.0508 0.035 Uiso 1 1 calc R U . . .
N2 N 0.74579(16) 0.27372(15) 0.73227(12) 0.0164(2) Uani 1 1 d . . . . .
B2 B 0.5940(2) 0.24211(18) 0.75095(15) 0.0143(3) Uani 1 1 d . . . . .
C22 C 0.7453(2) 0.41334(18) 0.76550(15) 0.0192(3) Uani 1 1 d . . . . .
H22 H 0.6458 0.4861 0.8015 0.023 Uiso 1 1 calc R U . . .
C23 C 0.8819(2) 0.44850(19) 0.74814(17) 0.0239(3) Uani 1 1 d . . . . .
H23 H 0.8767 0.5446 0.7711 0.029 Uiso 1 1 calc R U . . .
C24 C 1.0329(2) 0.3401(2) 0.69534(17) 0.0250(3) Uani 1 1 d . . . . .
H24 H 1.1290 0.3632 0.6833 0.030 Uiso 1 1 calc R U . . .
C25 C 1.0379(2) 0.2040(2) 0.66253(16) 0.0220(3) Uani 1 1 d . . . . .
H25 H 1.1386 0.1322 0.6273 0.026 Uiso 1 1 calc R U . . .
C26 C 0.89508(18) 0.16543(17) 0.67955(13) 0.0159(3) Uani 1 1 d . . . . .
C27 C 0.90051(19) 0.02674(18) 0.64429(14) 0.0179(3) Uani 1 1 d . . . . .
H27 H 1.0028 -0.0452 0.6111 0.021 Uiso 1 1 calc R U . . .
C28 C 0.76085(19) -0.01239(17) 0.65549(13) 0.0158(3) Uani 1 1 d . . . . .
C29 C 0.7690(2) -0.15094(18) 0.61050(15) 0.0213(3) Uani 1 1 d . . . . .
H29 H 0.8708 -0.2197 0.5740 0.026 Uiso 1 1 calc R U . . .
C30 C 0.6324(2) -0.18640(19) 0.61908(16) 0.0239(3) Uani 1 1 d . . . . .
H30 H 0.6392 -0.2778 0.5866 0.029 Uiso 1 1 calc R U . . .
C31 C 0.4816(2) -0.0877(2) 0.67591(16) 0.0237(3) Uani 1 1 d . . . . .
H31 H 0.3877 -0.1141 0.6837 0.028 Uiso 1 1 calc R U . . .
C32 C 0.4707(2) 0.04703(19) 0.72010(14) 0.0189(3) Uani 1 1 d . . . . .
H32 H 0.3687 0.1124 0.7586 0.023 Uiso 1 1 calc R U . . .
C33 C 0.60771(18) 0.09029(16) 0.70953(13) 0.0134(2) Uani 1 1 d . . . . .
C34 C 0.42796(18) 0.36299(17) 0.81058(13) 0.0144(2) Uani 1 1 d . . . . .
C35 C 0.37249(19) 0.33261(18) 0.93303(14) 0.0173(3) Uani 1 1 d . . . . .
C36 C 0.2233(2) 0.4381(2) 0.98421(14) 0.0202(3) Uani 1 1 d . . . . .
H36 H 0.1868 0.4154 1.0665 0.024 Uiso 1 1 calc R U . . .
C37 C 0.1269(2) 0.5758(2) 0.91731(15) 0.0200(3) Uani 1 1 d . . . . .
C38 C 0.18284(19) 0.60572(18) 0.79669(14) 0.0183(3) Uani 1 1 d . . . . .
H38 H 0.1192 0.6993 0.7501 0.022 Uiso 1 1 calc R U . . .
C39 C 0.33029(18) 0.50158(17) 0.74242(13) 0.0155(2) Uani 1 1 d . . . . .
C40 C 0.4735(2) 0.1876(2) 1.01146(15) 0.0235(3) Uani 1 1 d . . . . .
H40A H 0.5596 0.2067 1.0457 0.035 Uiso 1 1 calc R U . . .
H40B H 0.5250 0.0993 0.9611 0.035 Uiso 1 1 calc R U . . .
H40C H 0.4013 0.1628 1.0784 0.035 Uiso 1 1 calc R U . . .
C41 C -0.0326(2) 0.6899(2) 0.97431(18) 0.0303(4) Uani 1 1 d . . . . .
H41A H -0.0861 0.6321 1.0322 0.045 Uiso 1 1 calc R U . . .
H41B H -0.1062 0.7496 0.9099 0.045 Uiso 1 1 calc R U . . .
H41C H -0.0089 0.7620 1.0178 0.045 Uiso 1 1 calc R U . . .
C42 C 0.3807(2) 0.53747(19) 0.60939(14) 0.0209(3) Uani 1 1 d . . . . .
H42A H 0.2943 0.6331 0.5751 0.031 Uiso 1 1 calc R U . . .
H42B H 0.3959 0.4499 0.5632 0.031 Uiso 1 1 calc R U . . .
H42C H 0.4846 0.5527 0.6037 0.031 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
N1 C1 1.404(2) . ?
N1 C5 1.418(2) . ?
N1 B1 1.480(2) . ?
B1 C12 1.502(2) . ?
B1 C13 1.579(2) . ?
C1 C2 1.364(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.421(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.361(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.435(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(2) . ?
C6 C7 1.405(2) . ?
C6 H6 0.9500 . ?
C7 C12 1.420(2) . ?
C7 C8 1.425(2) . ?
C8 C9 1.365(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.369(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.415(2) . ?
C11 H11 0.9500 . ?
C13 C18 1.413(2) . ?
C13 C14 1.414(2) . ?
C14 C15 1.398(2) . ?
C14 C19 1.513(2) . ?
C15 C16 1.396(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(2) . ?
C16 C20 1.509(2) . ?
C17 C18 1.397(2) . ?
C17 H17 0.9500 . ?
C18 C21 1.514(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N2 C22 1.4039(19) . ?
N2 C26 1.4167(19) . ?
N2 B2 1.474(2) . ?
B2 C33 1.507(2) . ?
B2 C34 1.582(2) . ?
C22 C23 1.362(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.426(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.354(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.434(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(2) . ?
C27 C28 1.413(2) . ?
C27 H27 0.9500 . ?
C28 C33 1.424(2) . ?
C28 C29 1.424(2) . ?
C29 C30 1.368(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.411(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.414(2) . ?
C32 H32 0.9500 . ?
C34 C35 1.410(2) . ?
C34 C39 1.412(2) . ?
C35 C36 1.399(2) . ?
C35 C40 1.513(2) . ?
C36 C37 1.396(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(2) . ?
C37 C41 1.511(2) . ?
C38 C39 1.399(2) . ?
C38 H38 0.9500 . ?
C39 C42 1.513(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
C1 N1 C5 118.21(14) . . ?
C1 N1 B1 120.84(14) . . ?
C5 N1 B1 120.95(12) . . ?
N1 B1 C12 116.11(13) . . ?
N1 B1 C13 121.33(13) . . ?
C12 B1 C13 122.55(13) . . ?
C2 C1 N1 122.39(16) . . ?
C2 C1 H1 118.8 . . ?
N1 C1 H1 118.8 . . ?
C1 C2 C3 119.78(16) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 119.72(16) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.10(17) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 N1 119.94(14) . . ?
C6 C5 C4 121.27(15) . . ?
N1 C5 C4 118.79(14) . . ?
C5 C6 C7 122.93(14) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C6 C7 C12 119.94(13) . . ?
C6 C7 C8 120.85(14) . . ?
C12 C7 C8 119.20(14) . . ?
C9 C8 C7 121.07(15) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.03(14) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.45(15) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 122.20(15) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 118.02(13) . . ?
C11 C12 B1 121.88(13) . . ?
C7 C12 B1 120.10(13) . . ?
C18 C13 C14 118.11(13) . . ?
C18 C13 B1 121.16(13) . . ?
C14 C13 B1 120.72(12) . . ?
C15 C14 C13 120.50(13) . . ?
C15 C14 C19 119.00(13) . . ?
C13 C14 C19 120.48(13) . . ?
C16 C15 C14 121.35(14) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 118.19(14) . . ?
C15 C16 C20 120.57(16) . . ?
C17 C16 C20 121.23(15) . . ?
C18 C17 C16 121.55(14) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C13 120.30(14) . . ?
C17 C18 C21 118.96(14) . . ?
C13 C18 C21 120.73(14) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 N2 C26 118.27(13) . . ?
C22 N2 B2 120.55(13) . . ?
C26 N2 B2 121.17(12) . . ?
N2 B2 C33 116.07(13) . . ?
N2 B2 C34 120.94(12) . . ?
C33 B2 C34 122.98(13) . . ?
C23 C22 N2 122.55(15) . . ?
C23 C22 H22 118.7 . . ?
N2 C22 H22 118.7 . . ?
C22 C23 C24 119.59(15) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 119.42(16) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.75(15) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C27 C26 N2 120.13(13) . . ?
C27 C26 C25 121.45(14) . . ?
N2 C26 C25 118.41(13) . . ?
C26 C27 C28 122.97(13) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C33 119.65(13) . . ?
C27 C28 C29 121.16(14) . . ?
C33 C28 C29 119.17(14) . . ?
C30 C29 C28 120.90(15) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.24(15) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.87(16) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 121.58(15) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C28 118.18(13) . . ?
C32 C33 B2 121.83(13) . . ?
C28 C33 B2 119.97(13) . . ?
C35 C34 C39 118.46(13) . . ?
C35 C34 B2 120.41(13) . . ?
C39 C34 B2 121.12(12) . . ?
C36 C35 C34 120.11(14) . . ?
C36 C35 C40 119.01(14) . . ?
C34 C35 C40 120.88(13) . . ?
C37 C36 C35 121.58(14) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C36 118.07(14) . . ?
C38 C37 C41 120.88(16) . . ?
C36 C37 C41 121.05(15) . . ?
C37 C38 C39 121.70(14) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C34 120.07(13) . . ?
C38 C39 C42 119.16(13) . . ?
C34 C39 C42 120.75(13) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 B1 C12 179.57(13) . . . . ?
C5 N1 B1 C12 -1.12(19) . . . . ?
C1 N1 B1 C13 -1.8(2) . . . . ?
C5 N1 B1 C13 177.45(13) . . . . ?
C5 N1 C1 C2 0.6(2) . . . . ?
B1 N1 C1 C2 179.93(15) . . . . ?
N1 C1 C2 C3 0.5(3) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C1 N1 C5 C6 179.33(14) . . . . ?
B1 N1 C5 C6 0.0(2) . . . . ?
C1 N1 C5 C4 -1.0(2) . . . . ?
B1 N1 C5 C4 179.66(14) . . . . ?
C3 C4 C5 C6 180.00(16) . . . . ?
C3 C4 C5 N1 0.4(2) . . . . ?
N1 C5 C6 C7 0.8(2) . . . . ?
C4 C5 C6 C7 -178.79(15) . . . . ?
C5 C6 C7 C12 -0.5(2) . . . . ?
C5 C6 C7 C8 -179.99(14) . . . . ?
C6 C7 C8 C9 178.76(15) . . . . ?
C12 C7 C8 C9 -0.8(2) . . . . ?
C7 C8 C9 C10 1.6(2) . . . . ?
C8 C9 C10 C11 -0.8(2) . . . . ?
C9 C10 C11 C12 -0.7(2) . . . . ?
C10 C11 C12 C7 1.5(2) . . . . ?
C10 C11 C12 B1 -178.04(15) . . . . ?
C6 C7 C12 C11 179.75(14) . . . . ?
C8 C7 C12 C11 -0.7(2) . . . . ?
C6 C7 C12 B1 -0.8(2) . . . . ?
C8 C7 C12 B1 178.79(14) . . . . ?
N1 B1 C12 C11 -179.03(13) . . . . ?
C13 B1 C12 C11 2.4(2) . . . . ?
N1 B1 C12 C7 1.49(19) . . . . ?
C13 B1 C12 C7 -177.07(13) . . . . ?
N1 B1 C13 C18 106.01(16) . . . . ?
C12 B1 C13 C18 -75.50(18) . . . . ?
N1 B1 C13 C14 -75.42(18) . . . . ?
C12 B1 C13 C14 103.07(16) . . . . ?
C18 C13 C14 C15 0.3(2) . . . . ?
B1 C13 C14 C15 -178.32(13) . . . . ?
C18 C13 C14 C19 178.56(14) . . . . ?
B1 C13 C14 C19 -0.1(2) . . . . ?
C13 C14 C15 C16 0.5(2) . . . . ?
C19 C14 C15 C16 -177.79(15) . . . . ?
C14 C15 C16 C17 -0.8(2) . . . . ?
C14 C15 C16 C20 179.97(15) . . . . ?
C15 C16 C17 C18 0.2(2) . . . . ?
C20 C16 C17 C18 179.50(16) . . . . ?
C16 C17 C18 C13 0.5(2) . . . . ?
C16 C17 C18 C21 -178.36(15) . . . . ?
C14 C13 C18 C17 -0.8(2) . . . . ?
B1 C13 C18 C17 177.80(14) . . . . ?
C14 C13 C18 C21 178.08(14) . . . . ?
B1 C13 C18 C21 -3.3(2) . . . . ?
C22 N2 B2 C33 178.74(13) . . . . ?
C26 N2 B2 C33 -0.67(19) . . . . ?
C22 N2 B2 C34 -1.0(2) . . . . ?
C26 N2 B2 C34 179.63(13) . . . . ?
C26 N2 C22 C23 0.5(2) . . . . ?
B2 N2 C22 C23 -178.95(15) . . . . ?
N2 C22 C23 C24 -0.6(3) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C22 N2 C26 C27 -179.36(14) . . . . ?
B2 N2 C26 C27 0.1(2) . . . . ?
C22 N2 C26 C25 -0.2(2) . . . . ?
B2 N2 C26 C25 179.27(14) . . . . ?
C24 C25 C26 C27 179.16(16) . . . . ?
C24 C25 C26 N2 0.0(2) . . . . ?
N2 C26 C27 C28 1.6(2) . . . . ?
C25 C26 C27 C28 -177.58(15) . . . . ?
C26 C27 C28 C33 -2.6(2) . . . . ?
C26 C27 C28 C29 175.66(15) . . . . ?
C27 C28 C29 C30 -178.49(15) . . . . ?
C33 C28 C29 C30 -0.3(2) . . . . ?
C28 C29 C30 C31 -1.7(3) . . . . ?
C29 C30 C31 C32 1.7(3) . . . . ?
C30 C31 C32 C33 0.3(2) . . . . ?
C31 C32 C33 C28 -2.2(2) . . . . ?
C31 C32 C33 B2 176.36(14) . . . . ?
C27 C28 C33 C32 -179.57(14) . . . . ?
C29 C28 C33 C32 2.2(2) . . . . ?
C27 C28 C33 B2 1.8(2) . . . . ?
C29 C28 C33 B2 -176.42(14) . . . . ?
N2 B2 C33 C32 -178.83(13) . . . . ?
C34 B2 C33 C32 0.9(2) . . . . ?
N2 B2 C33 C28 -0.29(19) . . . . ?
C34 B2 C33 C28 179.40(13) . . . . ?
N2 B2 C34 C35 -104.60(16) . . . . ?
C33 B2 C34 C35 75.72(19) . . . . ?
N2 B2 C34 C39 76.71(18) . . . . ?
C33 B2 C34 C39 -102.96(17) . . . . ?
C39 C34 C35 C36 0.4(2) . . . . ?
B2 C34 C35 C36 -178.35(14) . . . . ?
C39 C34 C35 C40 -178.79(14) . . . . ?
B2 C34 C35 C40 2.5(2) . . . . ?
C34 C35 C36 C37 -0.8(2) . . . . ?
C40 C35 C36 C37 178.37(15) . . . . ?
C35 C36 C37 C38 0.4(2) . . . . ?
C35 C36 C37 C41 -179.05(16) . . . . ?
C36 C37 C38 C39 0.5(2) . . . . ?
C41 C37 C38 C39 179.91(15) . . . . ?
C37 C38 C39 C34 -0.9(2) . . . . ?
C37 C38 C39 C42 177.47(15) . . . . ?
C35 C34 C39 C38 0.5(2) . . . . ?
B2 C34 C39 C38 179.18(13) . . . . ?
C35 C34 C39 C42 -177.89(14) . . . . ?
B2 C34 C39 C42 0.8(2) . . . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.049

