# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2073567'
loop_
_audit_author_name
_audit_author_address
'Clara S. B. Gomes'
;LAQV REQUIMTE, FCT, Universidade NOVA de Lisboa
Portugal
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C11 H9 B F2 N2'
_chemical_formula_sum            'C11 H9 B F2 N2'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            green-yellow
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         218.01

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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   6.413(3)
_cell_length_b                   7.019(3)
_cell_length_c                   22.215(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.590(14)
_cell_angle_gamma                90
_cell_volume                     995.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    567
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      21.58
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.113
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   'SADABS (Sheldick, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3960
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.235
_diffrn_reflns_theta_max         25.661
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             1831
_reflns_number_gt                1100
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'WinGX and enCIFer'
_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)+(0.0954P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1831
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1818
_refine_ls_wR_factor_gt          0.1459
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_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
B1 B 0.2991(5) 0.2221(5) 0.06487(17) 0.0321(9) Uani 1 1 d . . . . .
N2 N 0.0778(4) 0.1913(4) 0.09141(10) 0.0288(6) Uani 1 1 d . . . . .
N1 N 0.2123(4) 0.2644(4) -0.00068(11) 0.0319(7) Uani 1 1 d . . . . .
F1 F 0.4208(3) 0.0598(3) 0.07008(8) 0.0430(6) Uani 1 1 d . . . . .
F2 F 0.4056(3) 0.3722(3) 0.09388(8) 0.0418(6) Uani 1 1 d . . . . .
C2 C -0.0017(5) 0.2501(4) -0.00755(13) 0.0301(8) Uani 1 1 d . . . . .
C3 C -0.0736(5) 0.2794(5) -0.06845(14) 0.0339(8) Uani 1 1 d . . . . .
H3 H -0.214768 0.277308 -0.085923 0.041 Uiso 1 1 calc R U . . .
C4 C 0.1041(5) 0.3119(5) -0.09799(14) 0.0372(8) Uani 1 1 d . . . . .
H4 H 0.106551 0.337053 -0.139936 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2775(5) 0.3013(5) -0.05562(15) 0.0395(9) Uani 1 1 d . . . . .
H5 H 0.419076 0.317370 -0.063837 0.047 Uiso 1 1 calc R U . . .
C6 C -0.0757(5) 0.2082(5) 0.04866(13) 0.0311(8) Uani 1 1 d . . . . .
H6 H -0.219528 0.193957 0.054694 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0488(5) 0.1627(5) 0.15384(13) 0.0316(8) Uani 1 1 d . . . . .
C8 C 0.2110(5) 0.0860(5) 0.19154(14) 0.0362(8) Uani 1 1 d . . . . .
H8 H 0.338407 0.051229 0.175958 0.043 Uiso 1 1 calc R U . . .
C9 C 0.1866(6) 0.0600(5) 0.25221(14) 0.0424(9) Uani 1 1 d . . . . .
H9 H 0.296862 0.004306 0.278017 0.051 Uiso 1 1 calc R U . . .
C10 C 0.0054(6) 0.1137(5) 0.27552(15) 0.0438(9) Uani 1 1 d . . . . .
H10 H -0.009653 0.096180 0.317277 0.053 Uiso 1 1 calc R U . . .
C11 C -0.1554(5) 0.1938(5) 0.23776(14) 0.0427(9) Uani 1 1 d . . . . .
H11 H -0.280982 0.231520 0.253829 0.051 Uiso 1 1 calc R U . . .
C12 C -0.1353(5) 0.2193(5) 0.17693(14) 0.0364(8) Uani 1 1 d . . . . .
H12 H -0.245929 0.274856 0.151212 0.044 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
B1 F1 1.379(4) . ?
B1 F2 1.381(4) . ?
B1 N1 1.537(5) . ?
B1 N2 1.603(4) . ?
N2 C6 1.305(4) . ?
N2 C7 1.431(4) . ?
N1 C5 1.353(4) . ?
N1 C2 1.370(4) . ?
C2 C3 1.401(4) . ?
C2 C6 1.410(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.380(4) . ?
C7 C12 1.391(4) . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(5) . ?
C11 H11 0.9500 . ?
C12 H12 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
F1 B1 F2 109.9(3) . . ?
F1 B1 N1 112.9(3) . . ?
F2 B1 N1 114.3(3) . . ?
F1 B1 N2 111.8(3) . . ?
F2 B1 N2 110.3(3) . . ?
N1 B1 N2 97.0(2) . . ?
C6 N2 C7 123.9(3) . . ?
C6 N2 B1 110.6(2) . . ?
C7 N2 B1 125.3(2) . . ?
C5 N1 C2 107.9(3) . . ?
C5 N1 B1 140.9(3) . . ?
C2 N1 B1 111.0(2) . . ?
N1 C2 C3 109.2(3) . . ?
N1 C2 C6 109.7(3) . . ?
C3 C2 C6 141.1(3) . . ?
C4 C3 C2 105.8(3) . . ?
C4 C3 H3 127.1 . . ?
C2 C3 H3 127.1 . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
N1 C5 C4 108.9(3) . . ?
N1 C5 H5 125.5 . . ?
C4 C5 H5 125.5 . . ?
N2 C6 C2 111.6(3) . . ?
N2 C6 H6 124.2 . . ?
C2 C6 H6 124.2 . . ?
C8 C7 C12 120.3(3) . . ?
C8 C7 N2 118.8(3) . . ?
C12 C7 N2 120.9(3) . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 B1 N2 C6 -116.4(3) . . . . ?
F2 B1 N2 C6 121.0(3) . . . . ?
N1 B1 N2 C6 1.8(3) . . . . ?
F1 B1 N2 C7 67.8(4) . . . . ?
F2 B1 N2 C7 -54.8(4) . . . . ?
N1 B1 N2 C7 -174.0(3) . . . . ?
F1 B1 N1 C5 -60.0(5) . . . . ?
F2 B1 N1 C5 66.7(5) . . . . ?
N2 B1 N1 C5 -177.3(4) . . . . ?
F1 B1 N1 C2 114.9(3) . . . . ?
F2 B1 N1 C2 -118.4(3) . . . . ?
N2 B1 N1 C2 -2.4(3) . . . . ?
C5 N1 C2 C3 -0.2(3) . . . . ?
B1 N1 C2 C3 -176.8(3) . . . . ?
C5 N1 C2 C6 178.9(3) . . . . ?
B1 N1 C2 C6 2.3(3) . . . . ?
N1 C2 C3 C4 -0.1(4) . . . . ?
C6 C2 C3 C4 -178.7(4) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C2 N1 C5 C4 0.4(4) . . . . ?
B1 N1 C5 C4 175.3(4) . . . . ?
C3 C4 C5 N1 -0.4(4) . . . . ?
C7 N2 C6 C2 175.3(3) . . . . ?
B1 N2 C6 C2 -0.6(4) . . . . ?
N1 C2 C6 N2 -1.1(4) . . . . ?
C3 C2 C6 N2 177.6(4) . . . . ?
C6 N2 C7 C8 159.0(3) . . . . ?
B1 N2 C7 C8 -25.7(4) . . . . ?
C6 N2 C7 C12 -24.0(5) . . . . ?
B1 N2 C7 C12 151.3(3) . . . . ?
C12 C7 C8 C9 2.1(5) . . . . ?
N2 C7 C8 C9 179.1(3) . . . . ?
C7 C8 C9 C10 -1.5(5) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C7 0.3(5) . . . . ?
C8 C7 C12 C11 -1.4(5) . . . . ?
N2 C7 C12 C11 -178.4(3) . . . . ?

_refine_diff_density_max         0.232
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.066


####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2073568'
loop_
_audit_author_name
_audit_author_address
'Clara S. B. Gomes'
;LAQV REQUIMTE, FCT, Universidade NOVA de Lisboa
Portugal
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C29 H31 B N2'
_chemical_formula_sum            'C29 H31 B N2'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         418.37

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

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

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

_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.
;

_cell_length_a                   16.9181(13)
_cell_length_b                   17.0427(13)
_cell_length_c                   17.8177(12)
_cell_angle_alpha                75.611(3)
_cell_angle_beta                 71.293(3)
_cell_angle_gamma                87.992(4)
_cell_volume                     4707.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8411
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41526
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.748
_diffrn_reflns_theta_max         25.769
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17899
_reflns_number_gt                11977
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR2014
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'WinGX and enCIFer'
_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)+(0.0566P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17899
_refine_ls_number_parameters     1147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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
N1A N 0.31180(10) -0.47753(9) 0.32914(9) 0.0269(4) Uani 1 1 d . . . . .
N2A N 0.25608(10) -0.42466(9) 0.22077(9) 0.0226(4) Uani 1 1 d . . . . .
C2A C 0.28644(13) -0.39942(12) 0.32754(11) 0.0281(5) Uani 1 1 d . . . . .
C3A C 0.30406(14) -0.37274(13) 0.38810(12) 0.0366(5) Uani 1 1 d . . . . .
H3A H 0.291920 -0.321830 0.400877 0.044 Uiso 1 1 calc R U . . .
C4A C 0.34312(15) -0.43576(13) 0.42628(13) 0.0398(6) Uani 1 1 d . . . . .
H4A H 0.362962 -0.435857 0.470498 0.048 Uiso 1 1 calc R U . . .
C5A C 0.34801(14) -0.49836(13) 0.38851(12) 0.0356(5) Uani 1 1 d . . . . .
H5A H 0.372997 -0.548399 0.402144 0.043 Uiso 1 1 calc R U . . .
C6A C 0.25233(12) -0.37236(11) 0.26442(11) 0.0250(4) Uani 1 1 d . . . . .
H6A H 0.228704 -0.320988 0.254177 0.030 Uiso 1 1 calc R U . . .
C7A C 0.21212(12) -0.40393(11) 0.16142(11) 0.0232(4) Uani 1 1 d . . . . .
C8A C 0.23518(13) -0.33179(11) 0.10124(11) 0.0285(5) Uani 1 1 d . . . . .
H8A H 0.282200 -0.299891 0.096734 0.034 Uiso 1 1 calc R U . . .
C9A C 0.19035(14) -0.30596(12) 0.04781(12) 0.0318(5) Uani 1 1 d . . . . .
H9A H 0.206294 -0.256246 0.007054 0.038 Uiso 1 1 calc R U . . .
C10A C 0.12248(14) -0.35228(12) 0.05360(12) 0.0321(5) Uani 1 1 d . . . . .
H10A H 0.091897 -0.334994 0.016530 0.039 Uiso 1 1 calc R U . . .
C11A C 0.09923(13) -0.42399(12) 0.11365(12) 0.0301(5) Uani 1 1 d . . . . .
H11A H 0.052224 -0.455698 0.117805 0.036 Uiso 1 1 calc R U . . .
C12A C 0.14335(13) -0.45040(11) 0.16787(12) 0.0270(5) Uani 1 1 d . . . . .
H12A H 0.126753 -0.499762 0.209046 0.032 Uiso 1 1 calc R U . . .
C13A C 0.22619(14) -0.58144(12) 0.27969(13) 0.0355(2) Uani 1 1 d . . . . .
C14A C 0.22498(14) -0.61983(12) 0.21761(13) 0.0355(2) Uani 1 1 d . . . . .
C15A C 0.16425(13) -0.68002(12) 0.23277(13) 0.0355(2) Uani 1 1 d . . . . .
H15A H 0.165702 -0.704918 0.190224 0.043 Uiso 1 1 calc R U . . .
C16A C 0.10230(14) -0.70477(12) 0.30692(13) 0.0355(2) Uani 1 1 d . . . . .
C17A C 0.10171(14) -0.66742(12) 0.36708(13) 0.0355(2) Uani 1 1 d . . . . .
H17A H 0.058833 -0.683157 0.418491 0.043 Uiso 1 1 calc R U . . .
C18A C 0.16163(14) -0.60704(12) 0.35598(13) 0.0355(2) Uani 1 1 d . . . . .
C19A C 0.28521(14) -0.59557(12) 0.13114(12) 0.0341(5) Uani 1 1 d . . . . .
H19D H 0.340305 -0.615860 0.130412 0.051 Uiso 1 1 calc R U . . .
H19E H 0.289663 -0.536316 0.111609 0.051 Uiso 1 1 calc R U . . .
H19F H 0.264681 -0.618818 0.095390 0.051 Uiso 1 1 calc R U . . .
C20A C 0.03517(17) -0.76824(14) 0.32118(18) 0.0645(8) Uani 1 1 d . . . . .
H20J H 0.011243 -0.793130 0.379973 0.097 Uiso 1 1 calc R U . . .
H20K H 0.059630 -0.810025 0.292689 0.097 Uiso 1 1 calc R U . . .
H20L H -0.008838 -0.742667 0.300115 0.097 Uiso 1 1 calc R U . . .
C21A C 0.15458(15) -0.57239(14) 0.42786(13) 0.0458(6) Uani 1 1 d . . . . .
H21J H 0.100959 -0.590801 0.470684 0.069 Uiso 1 1 calc R U . . .
H21K H 0.157870 -0.513020 0.410097 0.069 Uiso 1 1 calc R U . . .
H21L H 0.200316 -0.590829 0.449503 0.069 Uiso 1 1 calc R U . . .
C22A C 0.39146(12) -0.53422(11) 0.20829(11) 0.0230(4) Uani 1 1 d . . . . .
C23A C 0.44829(12) -0.48742(11) 0.13529(11) 0.0232(4) Uani 1 1 d . . . . .
C24A C 0.52634(13) -0.51519(12) 0.09926(11) 0.0270(5) Uani 1 1 d . . . . .
H24A H 0.561985 -0.482704 0.049017 0.032 Uiso 1 1 calc R U . . .
C25A C 0.55381(13) -0.58846(12) 0.13409(11) 0.0280(5) Uani 1 1 d . . . . .
C26A C 0.49959(13) -0.63296(11) 0.20773(11) 0.0272(5) Uani 1 1 d . . . . .
H26A H 0.517665 -0.682277 0.234402 0.033 Uiso 1 1 calc R U . . .
C27A C 0.41995(13) -0.60906(11) 0.24465(11) 0.0252(4) Uani 1 1 d . . . . .
C28A C 0.42639(13) -0.40591(11) 0.09204(12) 0.0295(5) Uani 1 1 d . . . . .
H28D H 0.474540 -0.381358 0.044544 0.044 Uiso 1 1 calc R U . . .
H28E H 0.411540 -0.370487 0.129701 0.044 Uiso 1 1 calc R U . . .
H28F H 0.378878 -0.412925 0.073769 0.044 Uiso 1 1 calc R U . . .
C29A C 0.63770(14) -0.61903(14) 0.09512(13) 0.0391(6) Uani 1 1 d . . . . .
H29G H 0.667426 -0.633834 0.135264 0.059 Uiso 1 1 calc R U . . .
H29H H 0.670384 -0.576409 0.048304 0.059 Uiso 1 1 calc R U . . .
H29I H 0.629920 -0.666758 0.076415 0.059 Uiso 1 1 calc R U . . .
C30A C 0.36697(13) -0.66859(12) 0.32154(12) 0.0324(5) Uani 1 1 d . . . . .
H30A H 0.335589 -0.706219 0.306729 0.049 Uiso 1 1 calc R U . . .
H30B H 0.327869 -0.638950 0.357062 0.049 Uiso 1 1 calc R U . . .
H30C H 0.403169 -0.699129 0.350560 0.049 Uiso 1 1 calc R U . . .
B1A B 0.29770(15) -0.51058(13) 0.25827(12) 0.0245(5) Uani 1 1 d . . . . .
N1B N 0.14688(11) 0.00133(9) 0.34311(9) 0.0287(4) Uani 1 1 d . . . . .
N2B N 0.24825(10) -0.04002(9) 0.23574(9) 0.0251(4) Uani 1 1 d . . . . .
C2B C 0.22690(14) 0.02408(12) 0.33671(11) 0.0298(5) Uani 1 1 d . . . . .
C3B C 0.22302(16) 0.07180(13) 0.39088(12) 0.0391(6) Uani 1 1 d . . . . .
H3B H 0.268712 0.095409 0.398972 0.047 Uiso 1 1 calc R U . . .
C4B C 0.13874(16) 0.07771(14) 0.43050(13) 0.0429(6) Uani 1 1 d . . . . .
H4B H 0.115853 0.106094 0.471643 0.051 Uiso 1 1 calc R U . . .
C5B C 0.09354(15) 0.03483(13) 0.39951(12) 0.0363(5) Uani 1 1 d . . . . .
H5B H 0.034324 0.029921 0.415571 0.044 Uiso 1 1 calc R U . . .
C6B C 0.28438(13) -0.00588(11) 0.27557(11) 0.0289(5) Uani 1 1 d . . . . .
H6B H 0.343154 -0.001964 0.264108 0.035 Uiso 1 1 calc R U . . .
C7B C 0.29623(12) -0.09019(11) 0.18519(11) 0.0242(4) Uani 1 1 d . . . . .
C8B C 0.30194(13) -0.07596(12) 0.10338(11) 0.0287(5) Uani 1 1 d . . . . .
H8B H 0.273342 -0.032833 0.079820 0.034 Uiso 1 1 calc R U . . .
C9B C 0.34948(13) -0.12488(12) 0.05643(12) 0.0315(5) Uani 1 1 d . . . . .
H9B H 0.353431 -0.115247 0.000464 0.038 Uiso 1 1 calc R U . . .
C10B C 0.39129(13) -0.18765(12) 0.09018(12) 0.0321(5) Uani 1 1 d . . . . .
H10B H 0.424262 -0.220807 0.057511 0.039 Uiso 1 1 calc R U . . .
C11B C 0.38487(14) -0.20191(12) 0.17162(12) 0.0344(5) Uani 1 1 d . . . . .
H11B H 0.413156 -0.245321 0.195199 0.041 Uiso 1 1 calc R U . . .
C12B C 0.33753(13) -0.15338(11) 0.21901(12) 0.0295(5) Uani 1 1 d . . . . .
H12B H 0.333352 -0.163501 0.275071 0.035 Uiso 1 1 calc R U . . .
C13B C 0.09481(13) 0.01822(11) 0.22103(11) 0.0251(4) Uani 1 1 d . . . . .
C14B C 0.13131(13) 0.08729(11) 0.15636(11) 0.0274(5) Uani 1 1 d . . . . .
C15B C 0.08357(14) 0.13185(12) 0.11106(12) 0.0334(5) Uani 1 1 d . . . . .
H15B H 0.109888 0.176493 0.066612 0.040 Uiso 1 1 calc R U . . .
C16B C 0.00035(15) 0.11386(12) 0.12806(13) 0.0353(5) Uani 1 1 d . . . . .
C17B C -0.03762(14) 0.05179(12) 0.19647(12) 0.0338(5) Uani 1 1 d . . . . .
H17B H -0.096143 0.040881 0.212164 0.041 Uiso 1 1 calc R U . . .
C18B C 0.00763(13) 0.00497(11) 0.24287(12) 0.0288(5) Uani 1 1 d . . . . .
C19B C 0.21923(14) 0.12018(12) 0.13606(13) 0.0358(5) Uani 1 1 d . . . . .
H19G H 0.227916 0.172876 0.096047 0.054 Uiso 1 1 calc R U . . .
H19H H 0.258919 0.082325 0.112985 0.054 Uiso 1 1 calc R U . . .
H19I H 0.228050 0.126713 0.185956 0.054 Uiso 1 1 calc R U . . .
C20B C -0.04928(16) 0.16176(14) 0.07644(15) 0.0515(7) Uani 1 1 d . . . . .
H20G H -0.086538 0.196669 0.106889 0.077 Uiso 1 1 calc R U . . .
H20H H -0.082522 0.124302 0.063411 0.077 Uiso 1 1 calc R U . . .
H20I H -0.010900 0.195325 0.025609 0.077 Uiso 1 1 calc R U . . .
C21B C -0.04383(14) -0.05873(13) 0.31745(12) 0.0366(5) Uani 1 1 d . . . . .
H21D H -0.100741 -0.040702 0.337111 0.055 Uiso 1 1 calc R U . . .
H21E H -0.018237 -0.066466 0.360762 0.055 Uiso 1 1 calc R U . . .
H21F H -0.045718 -0.110088 0.302557 0.055 Uiso 1 1 calc R U . . .
C22B C 0.11868(12) -0.13892(11) 0.30075(11) 0.0248(4) Uani 1 1 d . . . . .
C23B C 0.11453(13) -0.19124(12) 0.37768(11) 0.0302(5) Uani 1 1 d . . . . .
C24B C 0.08631(13) -0.27217(12) 0.39826(12) 0.0315(5) Uani 1 1 d . . . . .
H24B H 0.082275 -0.304799 0.451134 0.038 Uiso 1 1 calc R U . . .
C25B C 0.06398(13) -0.30703(12) 0.34542(12) 0.0298(5) Uani 1 1 d . . . . .
C26B C 0.07373(12) -0.25755(12) 0.26785(11) 0.0270(5) Uani 1 1 d . . . . .
H26B H 0.062250 -0.280349 0.228688 0.032 Uiso 1 1 calc R U . . .
C27B C 0.09962(12) -0.17603(11) 0.24520(11) 0.0251(4) Uani 1 1 d . . . . .
C28B C 0.14049(17) -0.16441(14) 0.44165(12) 0.0453(6) Uani 1 1 d . . . . .
H28G H 0.195311 -0.135488 0.415929 0.068 Uiso 1 1 calc R U . . .
H28H H 0.143688 -0.212055 0.484489 0.068 Uiso 1 1 calc R U . . .
H28I H 0.099245 -0.128322 0.465901 0.068 Uiso 1 1 calc R U . . .
C29B C 0.03168(15) -0.39367(12) 0.36897(13) 0.0391(5) Uani 1 1 d . . . . .
H29D H 0.036987 -0.421022 0.422318 0.059 Uiso 1 1 calc R U . . .
H29E H 0.064193 -0.421315 0.327686 0.059 Uiso 1 1 calc R U . . .
H29F H -0.027223 -0.395182 0.372289 0.059 Uiso 1 1 calc R U . . .
C30B C 0.10381(13) -0.13240(12) 0.15853(11) 0.0310(5) Uani 1 1 d . . . . .
H30D H 0.125351 -0.168504 0.122243 0.047 Uiso 1 1 calc R U . . .
H30E H 0.141024 -0.083712 0.139796 0.047 Uiso 1 1 calc R U . . .
H30F H 0.047752 -0.116808 0.157609 0.047 Uiso 1 1 calc R U . . .
B1B B 0.14566(15) -0.04199(14) 0.27462(13) 0.0265(5) Uani 1 1 d . . . . .
N1C N 0.50271(11) -0.09676(9) 0.33406(9) 0.0271(4) Uani 1 1 d . . . . .
N2C N 0.63207(10) -0.09836(9) 0.23072(9) 0.0229(4) Uani 1 1 d . . . . .
C2C C 0.52108(13) -0.17450(11) 0.32543(11) 0.0282(5) Uani 1 1 d . . . . .
C3C C 0.45391(14) -0.22780(13) 0.37595(12) 0.0356(5) Uani 1 1 d . . . . .
H3C H 0.449978 -0.284720 0.382472 0.043 Uiso 1 1 calc R U . . .
C4C C 0.39395(14) -0.18071(13) 0.41477(12) 0.0371(5) Uani 1 1 d . . . . .
H4C H 0.340733 -0.199931 0.453380 0.045 Uiso 1 1 calc R U . . .
C5C C 0.42479(13) -0.10075(13) 0.38769(11) 0.0324(5) Uani 1 1 d . . . . .
H5C H 0.395750 -0.056005 0.404236 0.039 Uiso 1 1 calc R U . . .
C6C C 0.60024(13) -0.17221(11) 0.26721(11) 0.0255(4) Uani 1 1 d . . . . .
H6C H 0.627913 -0.219333 0.255459 0.031 Uiso 1 1 calc R U . . .
C7C C 0.71892(13) -0.08636(11) 0.18143(11) 0.0232(4) Uani 1 1 d . . . . .
C8C C 0.74396(14) -0.04011(13) 0.10182(12) 0.0382(5) Uani 1 1 d . . . . .
H8C H 0.703599 -0.013986 0.078684 0.046 Uiso 1 1 calc R U . . .
C9C C 0.82726(15) -0.03156(14) 0.05557(13) 0.0446(6) Uani 1 1 d . . . . .
H9C H 0.843979 0.000009 0.000497 0.053 Uiso 1 1 calc R U . . .
C10C C 0.88633(14) -0.06836(13) 0.08852(13) 0.0385(5) Uani 1 1 d . . . . .
H10C H 0.943750 -0.062767 0.056452 0.046 Uiso 1 1 calc R U . . .
C11C C 0.86145(14) -0.11328(12) 0.16827(13) 0.0367(5) Uani 1 1 d . . . . .
H11C H 0.902078 -0.138175 0.191705 0.044 Uiso 1 1 calc R U . . .
C12C C 0.77824(13) -0.12270(12) 0.21473(12) 0.0301(5) Uani 1 1 d . . . . .
H12C H 0.761700 -0.154281 0.269796 0.036 Uiso 1 1 calc R U . . .
C13C C 0.52391(12) 0.03276(10) 0.22192(10) 0.0212(4) Uani 1 1 d . . . . .
C14C C 0.48748(12) 0.09804(11) 0.25465(11) 0.0249(4) Uani 1 1 d . . . . .
C15C C 0.44744(13) 0.15695(11) 0.21260(12) 0.0277(5) Uani 1 1 d . . . . .
H15C H 0.423718 0.200080 0.236179 0.033 Uiso 1 1 calc R U . . .
C16C C 0.44090(12) 0.15502(11) 0.13759(11) 0.0266(5) Uani 1 1 d . . . . .
C17C C 0.46918(12) 0.08774(11) 0.10938(11) 0.0253(4) Uani 1 1 d . . . . .
H17C H 0.461487 0.082839 0.060186 0.030 Uiso 1 1 calc R U . . .
C18C C 0.50886(12) 0.02609(11) 0.15000(10) 0.0212(4) Uani 1 1 d . . . . .
C19C C 0.48927(14) 0.10978(13) 0.33565(12) 0.0362(5) Uani 1 1 d . . . . .
H19A H 0.538896 0.143479 0.326448 0.054 Uiso 1 1 calc R U . . .
H19B H 0.491109 0.056871 0.372407 0.054 Uiso 1 1 calc R U . . .
H19C H 0.438958 0.136565 0.360498 0.054 Uiso 1 1 calc R U . . .
C20C C 0.40419(14) 0.22390(12) 0.09050(13) 0.0384(6) Uani 1 1 d . . . . .
H20A H 0.441735 0.272358 0.071610 0.058 Uiso 1 1 calc R U . . .
H20B H 0.349711 0.235153 0.126004 0.058 Uiso 1 1 calc R U . . .
H20C H 0.397196 0.209064 0.043188 0.058 Uiso 1 1 calc R U . . .
C21C C 0.53140(13) -0.04564(11) 0.11315(11) 0.0292(5) Uani 1 1 d . . . . .
H21A H 0.492410 -0.051910 0.084306 0.044 Uiso 1 1 calc R U . . .
H21B H 0.528006 -0.094849 0.156717 0.044 Uiso 1 1 calc R U . . .
H21C H 0.588432 -0.036754 0.074491 0.044 Uiso 1 1 calc R U . . .
C22C C 0.63658(13) 0.00661(11) 0.30884(11) 0.0255(5) Uani 1 1 d . . . . .
C23C C 0.68971(13) 0.07538(12) 0.26026(12) 0.0285(5) Uani 1 1 d . . . . .
C24C C 0.74799(14) 0.10539(12) 0.28750(13) 0.0335(5) Uani 1 1 d . . . . .
H24C H 0.783777 0.150601 0.252320 0.040 Uiso 1 1 calc R U . . .
C25C C 0.75599(15) 0.07209(13) 0.36373(14) 0.0382(6) Uani 1 1 d . . . . .
C26C C 0.70523(15) 0.00461(13) 0.41098(13) 0.0383(6) Uani 1 1 d . . . . .
H26C H 0.709804 -0.020101 0.463345 0.046 Uiso 1 1 calc R U . . .
C27C C 0.64749(14) -0.02921(12) 0.38574(11) 0.0309(5) Uani 1 1 d . . . . .
C28C C 0.68861(15) 0.12326(13) 0.17652(12) 0.0396(6) Uani 1 1 d . . . . .
H28J H 0.650387 0.167512 0.182694 0.059 Uiso 1 1 calc R U . . .
H28K H 0.669719 0.087372 0.149745 0.059 Uiso 1 1 calc R U . . .
H28L H 0.745005 0.145807 0.143070 0.059 Uiso 1 1 calc R U . . .
C29C C 0.81799(17) 0.10819(15) 0.39223(16) 0.0573(8) Uani 1 1 d . . . . .
H29J H 0.799107 0.160491 0.403126 0.086 Uiso 1 1 calc R U . . .
H29K H 0.872792 0.116229 0.349622 0.086 Uiso 1 1 calc R U . . .
H29L H 0.822324 0.071298 0.442439 0.086 Uiso 1 1 calc R U . . .
C30C C 0.59975(16) -0.10610(14) 0.44409(12) 0.0458(6) Uani 1 1 d . . . . .
H30J H 0.620090 -0.122061 0.491147 0.069 Uiso 1 1 calc R U . . .
H30K H 0.608325 -0.149664 0.415690 0.069 Uiso 1 1 calc R U . . .
H30L H 0.540054 -0.096177 0.463077 0.069 Uiso 1 1 calc R U . . .
B1C B 0.57265(15) -0.03173(13) 0.27337(13) 0.0243(5) Uani 1 1 d . . . . .
N1D N 0.70662(10) -0.35407(9) 0.17770(9) 0.0236(4) Uani 1 1 d . . . . .
N2D N 0.65082(10) -0.48229(9) 0.26569(8) 0.0224(4) Uani 1 1 d . . . . .
C2D C 0.62724(13) -0.36994(11) 0.17896(11) 0.0255(4) Uani 1 1 d . . . . .
C3D C 0.60268(14) -0.30468(12) 0.12837(12) 0.0318(5) Uani 1 1 d . . . . .
H3D H 0.551069 -0.300147 0.117484 0.038 Uiso 1 1 calc R U . . .
C4D C 0.66908(14) -0.24748(12) 0.09699(12) 0.0327(5) Uani 1 1 d . . . . .
H4D H 0.671294 -0.195867 0.060351 0.039 Uiso 1 1 calc R U . . .
C5D C 0.73186(14) -0.27937(11) 0.12891(11) 0.0286(5) Uani 1 1 d . . . . .
H5D H 0.784176 -0.252624 0.117960 0.034 Uiso 1 1 calc R U . . .
C6D C 0.59807(13) -0.44820(11) 0.22931(11) 0.0246(4) Uani 1 1 d . . . . .
H6D H 0.546083 -0.473108 0.235913 0.030 Uiso 1 1 calc R U . . .
C7D C 0.63444(13) -0.56702(11) 0.30966(11) 0.0236(4) Uani 1 1 d . . . . .
C8D C 0.68782(14) -0.62502(11) 0.28320(12) 0.0319(5) Uani 1 1 d . . . . .
H8D H 0.736865 -0.609310 0.237179 0.038 Uiso 1 1 calc R U . . .
C9D C 0.66963(15) -0.70624(12) 0.32400(13) 0.0386(6) Uani 1 1 d . . . . .
H9D H 0.706538 -0.745959 0.305835 0.046 Uiso 1 1 calc R U . . .
C10D C 0.59871(16) -0.72977(13) 0.39045(13) 0.0384(6) Uani 1 1 d . . . . .
H10D H 0.587077 -0.785387 0.418616 0.046 Uiso 1 1 calc R U . . .
C11D C 0.54512(15) -0.67282(12) 0.41573(12) 0.0392(6) Uani 1 1 d . . . . .
H11D H 0.495734 -0.689218 0.461220 0.047 Uiso 1 1 calc R U . . .
C12D C 0.56184(14) -0.59111(12) 0.37581(12) 0.0319(5) Uani 1 1 d . . . . .
H12D H 0.523891 -0.551958 0.393609 0.038 Uiso 1 1 calc R U . . .
C13D C 0.81239(12) -0.47779(11) 0.20277(11) 0.0243(4) Uani 1 1 d . . . . .
C14D C 0.85292(13) -0.52657(12) 0.25533(12) 0.0291(5) Uani 1 1 d . . . . .
C15D C 0.91604(13) -0.57626(11) 0.22592(12) 0.0310(5) Uani 1 1 d . . . . .
H15D H 0.942222 -0.607771 0.262433 0.037 Uiso 1 1 calc R U . . .
C16D C 0.94222(13) -0.58160(12) 0.14539(12) 0.0313(5) Uani 1 1 d . . . . .
C17D C 0.90157(13) -0.53595(12) 0.09479(12) 0.0289(5) Uani 1 1 d . . . . .
H17D H 0.917820 -0.539079 0.039432 0.035 Uiso 1 1 calc R U . . .
C18D C 0.83765(12) -0.48541(11) 0.12138(11) 0.0258(4) Uani 1 1 d . . . . .
C19D C 0.82767(15) -0.53148(12) 0.34642(11) 0.0375(6) Uani 1 1 d . . . . .
H19J H 0.848137 -0.581104 0.374119 0.056 Uiso 1 1 calc R U . . .
H19K H 0.766643 -0.532310 0.369197 0.056 Uiso 1 1 calc R U . . .
H19L H 0.851980 -0.484185 0.354619 0.056 Uiso 1 1 calc R U . . .
C20D C 1.01111(15) -0.63586(13) 0.11470(14) 0.0456(6) Uani 1 1 d . . . . .
H20D H 0.993634 -0.692506 0.143702 0.068 Uiso 1 1 calc R U . . .
H20E H 1.061704 -0.621175 0.124610 0.068 Uiso 1 1 calc R U . . .
H20F H 1.022708 -0.629134 0.055867 0.068 Uiso 1 1 calc R U . . .
C21D C 0.79592(14) -0.44352(13) 0.05927(12) 0.0366(5) Uani 1 1 d . . . . .
H21G H 0.809830 -0.385095 0.043371 0.055 Uiso 1 1 calc R U . . .
H21H H 0.735215 -0.453139 0.083539 0.055 Uiso 1 1 calc R U . . .
H21I H 0.815795 -0.465274 0.010801 0.055 Uiso 1 1 calc R U . . .
C22D C 0.74969(12) -0.37517(11) 0.30412(11) 0.0227(4) Uani 1 1 d . . . . .
C23D C 0.82713(13) -0.33225(11) 0.28232(11) 0.0254(5) Uani 1 1 d . . . . .
C24D C 0.84181(13) -0.28714(11) 0.33268(11) 0.0268(5) Uani 1 1 d . . . . .
H24D H 0.895121 -0.260534 0.317262 0.032 Uiso 1 1 calc R U . . .
C25D C 0.78157(13) -0.27989(11) 0.40401(11) 0.0262(5) Uani 1 1 d . . . . .
C26D C 0.70465(13) -0.31917(11) 0.42403(11) 0.0261(5) Uani 1 1 d . . . . .
H26D H 0.661654 -0.314029 0.472051 0.031 Uiso 1 1 calc R U . . .
C27D C 0.68774(12) -0.36605(11) 0.37645(11) 0.0237(4) Uani 1 1 d . . . . .
C28D C 0.90004(13) -0.33172(12) 0.20541(12) 0.0314(5) Uani 1 1 d . . . . .
H28A H 0.932757 -0.280216 0.187527 0.047 Uiso 1 1 calc R U . . .
H28B H 0.878763 -0.337969 0.162030 0.047 Uiso 1 1 calc R U . . .
H28C H 0.935611 -0.376644 0.217084 0.047 Uiso 1 1 calc R U . . .
C29D C 0.79894(15) -0.22888(12) 0.45602(12) 0.0373(5) Uani 1 1 d . . . . .
H29A H 0.787419 -0.172273 0.435382 0.056 Uiso 1 1 calc R U . . .
H29B H 0.857655 -0.232376 0.453454 0.056 Uiso 1 1 calc R U . . .
H29C H 0.762992 -0.248983 0.512875 0.056 Uiso 1 1 calc R U . . .
C30D C 0.60187(13) -0.40634(13) 0.40597(12) 0.0359(5) Uani 1 1 d . . . . .
H30G H 0.568486 -0.391976 0.456397 0.054 Uiso 1 1 calc R U . . .
H30H H 0.606279 -0.465308 0.416810 0.054 Uiso 1 1 calc R U . . .
H30I H 0.574864 -0.387999 0.363940 0.054 Uiso 1 1 calc R U . . .
B1D B 0.73647(15) -0.42311(13) 0.23954(12) 0.0242(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1A C5A 1.354(2) . ?
N1A C2A 1.381(2) . ?
N1A B1A 1.589(3) . ?
N2A C6A 1.309(2) . ?
N2A C7A 1.448(2) . ?
N2A B1A 1.682(2) . ?
C2A C3A 1.386(3) . ?
C2A C6A 1.396(2) . ?
C3A C4A 1.389(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.383(3) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.387(3) . ?
C7A C12A 1.388(3) . ?
C8A C9A 1.381(3) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.378(3) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.381(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.384(2) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C18A 1.420(3) . ?
C13A C14A 1.424(3) . ?
C13A B1A 1.626(3) . ?
C14A C15A 1.393(3) . ?
C14A C19A 1.513(3) . ?
C15A C16A 1.374(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.373(3) . ?
C16A C20A 1.513(3) . ?
C17A C18A 1.403(3) . ?
C17A H17A 0.9500 . ?
C18A C21A 1.509(3) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20J 0.9800 . ?
C20A H20K 0.9800 . ?
C20A H20L 0.9800 . ?
C21A H21J 0.9800 . ?
C21A H21K 0.9800 . ?
C21A H21L 0.9800 . ?
C22A C23A 1.410(3) . ?
C22A C27A 1.423(3) . ?
C22A B1A 1.643(3) . ?
C23A C24A 1.394(3) . ?
C23A C28A 1.509(2) . ?
C24A C25A 1.385(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.386(3) . ?
C25A C29A 1.505(3) . ?
C26A C27A 1.393(3) . ?
C26A H26A 0.9500 . ?
C27A C30A 1.515(3) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29G 0.9800 . ?
C29A H29H 0.9800 . ?
C29A H29I 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
N1B C5B 1.348(3) . ?
N1B C2B 1.383(3) . ?
N1B B1B 1.581(3) . ?
N2B C6B 1.313(2) . ?
N2B C7B 1.437(2) . ?
N2B B1B 1.648(3) . ?
C2B C3B 1.394(3) . ?
C2B C6B 1.398(3) . ?
C3B C4B 1.386(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.391(3) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C12B 1.381(3) . ?
C7B C8B 1.389(2) . ?
C8B C9B 1.382(3) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.381(3) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.379(3) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.380(3) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C18B 1.410(3) . ?
C13B C14B 1.420(3) . ?
C13B B1B 1.638(3) . ?
C14B C15B 1.397(3) . ?
C14B C19B 1.507(3) . ?
C15B C16B 1.371(3) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.386(3) . ?
C16B C20B 1.514(3) . ?
C17B C18B 1.393(3) . ?
C17B H17B 0.9500 . ?
C18B C21B 1.520(3) . ?
C19B H19G 0.9800 . ?
C19B H19H 0.9800 . ?
C19B H19I 0.9800 . ?
C20B H20G 0.9800 . ?
C20B H20H 0.9800 . ?
C20B H20I 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C27B 1.419(3) . ?
C22B C23B 1.419(2) . ?
C22B B1B 1.640(3) . ?
C23B C24B 1.395(3) . ?
C23B C28B 1.515(3) . ?
C24B C25B 1.380(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.390(3) . ?
C25B C29B 1.502(3) . ?
C26B C27B 1.391(3) . ?
C26B H26B 0.9500 . ?
C27B C30B 1.518(2) . ?
C28B H28G 0.9800 . ?
C28B H28H 0.9800 . ?
C28B H28I 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
N1C C5C 1.350(3) . ?
N1C C2C 1.385(2) . ?
N1C B1C 1.573(3) . ?
N2C C6C 1.309(2) . ?
N2C C7C 1.441(2) . ?
N2C B1C 1.654(3) . ?
C2C C3C 1.392(3) . ?
C2C C6C 1.401(3) . ?
C3C C4C 1.386(3) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.387(3) . ?
C4C H4C 0.9500 . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C C8C 1.377(3) . ?
C7C C12C 1.378(3) . ?
C8C C9C 1.377(3) . ?
C8C H8C 0.9500 . ?
C9C C10C 1.374(3) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.371(3) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.377(3) . ?
C11C H11C 0.9500 . ?
C12C H12C 0.9500 . ?
C13C C14C 1.415(3) . ?
C13C C18C 1.416(2) . ?
C13C B1C 1.627(3) . ?
C14C C15C 1.390(2) . ?
C14C C19C 1.515(2) . ?
C15C C16C 1.384(3) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.375(3) . ?
C16C C20C 1.504(2) . ?
C17C C18C 1.401(2) . ?
C17C H17C 0.9500 . ?
C18C C21C 1.509(2) . ?
C19C H19A 0.9800 . ?
C19C H19B 0.9800 . ?
C19C H19C 0.9800 . ?
C20C H20A 0.9800 . ?
C20C H20B 0.9800 . ?
C20C H20C 0.9800 . ?
C21C H21A 0.9800 . ?
C21C H21B 0.9800 . ?
C21C H21C 0.9800 . ?
C22C C23C 1.415(3) . ?
C22C C27C 1.422(2) . ?
C22C B1C 1.640(3) . ?
C23C C24C 1.391(3) . ?
C23C C28C 1.518(3) . ?
C24C C25C 1.384(3) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.376(3) . ?
C25C C29C 1.510(3) . ?
C26C C27C 1.392(3) . ?
C26C H26C 0.9500 . ?
C27C C30C 1.520(3) . ?
C28C H28J 0.9800 . ?
C28C H28K 0.9800 . ?
C28C H28L 0.9800 . ?
C29C H29J 0.9800 . ?
C29C H29K 0.9800 . ?
C29C H29L 0.9800 . ?
C30C H30J 0.9800 . ?
C30C H30K 0.9800 . ?
C30C H30L 0.9800 . ?
N1D C5D 1.345(2) . ?
N1D C2D 1.371(2) . ?
N1D B1D 1.589(2) . ?
N2D C6D 1.305(2) . ?
N2D C7D 1.450(2) . ?
N2D B1D 1.664(3) . ?
C2D C3D 1.390(2) . ?
C2D C6D 1.412(3) . ?
C3D C4D 1.388(3) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.393(3) . ?
C4D H4D 0.9500 . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D C8D 1.382(3) . ?
C7D C12D 1.390(3) . ?
C8D C9D 1.388(3) . ?
C8D H8D 0.9500 . ?
C9D C10D 1.374(3) . ?
C9D H9D 0.9500 . ?
C10D C11D 1.364(3) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.390(3) . ?
C11D H11D 0.9500 . ?
C12D H12D 0.9500 . ?
C13D C18D 1.412(3) . ?
C13D C14D 1.422(2) . ?
C13D B1D 1.621(3) . ?
C14D C15D 1.389(3) . ?
C14D C19D 1.521(3) . ?
C15D C16D 1.385(3) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.379(3) . ?
C16D C20D 1.510(3) . ?
C17D C18D 1.395(3) . ?
C17D H17D 0.9500 . ?
C18D C21D 1.519(2) . ?
C19D H19J 0.9800 . ?
C19D H19K 0.9800 . ?
C19D H19L 0.9800 . ?
C20D H20D 0.9800 . ?
C20D H20E 0.9800 . ?
C20D H20F 0.9800 . ?
C21D H21G 0.9800 . ?
C21D H21H 0.9800 . ?
C21D H21I 0.9800 . ?
C22D C23D 1.415(3) . ?
C22D C27D 1.416(3) . ?
C22D B1D 1.639(3) . ?
C23D C24D 1.399(3) . ?
C23D C28D 1.520(3) . ?
C24D C25D 1.381(3) . ?
C24D H24D 0.9500 . ?
C25D C26D 1.383(3) . ?
C25D C29D 1.515(3) . ?
C26D C27D 1.395(3) . ?
C26D H26D 0.9500 . ?
C27D C30D 1.503(3) . ?
C28D H28A 0.9800 . ?
C28D H28B 0.9800 . ?
C28D H28C 0.9800 . ?
C29D H29A 0.9800 . ?
C29D H29B 0.9800 . ?
C29D H29C 0.9800 . ?
C30D H30G 0.9800 . ?
C30D H30H 0.9800 . ?
C30D H30I 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
C5A N1A C2A 106.48(16) . . ?
C5A N1A B1A 140.34(16) . . ?
C2A N1A B1A 112.85(14) . . ?
C6A N2A C7A 115.46(15) . . ?
C6A N2A B1A 110.69(14) . . ?
C7A N2A B1A 132.82(14) . . ?
N1A C2A C3A 110.06(16) . . ?
N1A C2A C6A 109.53(16) . . ?
C3A C2A C6A 140.40(19) . . ?
C2A C3A C4A 105.82(19) . . ?
C2A C3A H3A 127.1 . . ?
C4A C3A H3A 127.1 . . ?
C5A C4A C3A 107.88(17) . . ?
C5A C4A H4A 126.1 . . ?
C3A C4A H4A 126.1 . . ?
N1A C5A C4A 109.70(18) . . ?
N1A C5A H5A 125.1 . . ?
C4A C5A H5A 125.1 . . ?
N2A C6A C2A 113.45(16) . . ?
N2A C6A H6A 123.3 . . ?
C2A C6A H6A 123.3 . . ?
C8A C7A C12A 119.60(16) . . ?
C8A C7A N2A 118.46(17) . . ?
C12A C7A N2A 121.68(16) . . ?
C9A C8A C7A 120.54(19) . . ?
C9A C8A H8A 119.7 . . ?
C7A C8A H8A 119.7 . . ?
C10A C9A C8A 120.02(18) . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C10A C11A 119.55(17) . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A H10A 120.2 . . ?
C10A C11A C12A 121.04(19) . . ?
C10A C11A H11A 119.5 . . ?
C12A C11A H11A 119.5 . . ?
C11A C12A C7A 119.26(18) . . ?
C11A C12A H12A 120.4 . . ?
C7A C12A H12A 120.4 . . ?
C18A C13A C14A 116.20(19) . . ?
C18A C13A B1A 124.89(19) . . ?
C14A C13A B1A 118.87(19) . . ?
C15A C14A C13A 120.9(2) . . ?
C15A C14A C19A 115.96(19) . . ?
C13A C14A C19A 123.05(19) . . ?
C16A C15A C14A 122.5(2) . . ?
C16A C15A H15A 118.7 . . ?
C14A C15A H15A 118.7 . . ?
C17A C16A C15A 117.4(2) . . ?
C17A C16A C20A 121.0(2) . . ?
C15A C16A C20A 121.6(2) . . ?
C16A C17A C18A 122.9(2) . . ?
C16A C17A H17A 118.5 . . ?
C18A C17A H17A 118.5 . . ?
C17A C18A C13A 120.1(2) . . ?
C17A C18A C21A 117.3(2) . . ?
C13A C18A C21A 122.54(19) . . ?
C14A C19A H19D 109.5 . . ?
C14A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C14A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C16A C20A H20J 109.5 . . ?
C16A C20A H20K 109.5 . . ?
H20J C20A H20K 109.5 . . ?
C16A C20A H20L 109.5 . . ?
H20J C20A H20L 109.5 . . ?
H20K C20A H20L 109.5 . . ?
C18A C21A H21J 109.5 . . ?
C18A C21A H21K 109.5 . . ?
H21J C21A H21K 109.5 . . ?
C18A C21A H21L 109.5 . . ?
H21J C21A H21L 109.5 . . ?
H21K C21A H21L 109.5 . . ?
C23A C22A C27A 116.23(18) . . ?
C23A C22A B1A 127.49(16) . . ?
C27A C22A B1A 116.22(16) . . ?
C24A C23A C22A 121.42(17) . . ?
C24A C23A C28A 117.24(17) . . ?
C22A C23A C28A 121.33(17) . . ?
C25A C24A C23A 122.38(18) . . ?
C25A C24A H24A 118.8 . . ?
C23A C24A H24A 118.8 . . ?
C26A C25A C24A 116.33(19) . . ?
C26A C25A C29A 121.08(17) . . ?
C24A C25A C29A 122.59(19) . . ?
C25A C26A C27A 123.35(17) . . ?
C25A C26A H26A 118.3 . . ?
C27A C26A H26A 118.3 . . ?
C26A C27A C22A 120.19(18) . . ?
C26A C27A C30A 115.93(16) . . ?
C22A C27A C30A 123.84(18) . . ?
C23A C28A H28D 109.5 . . ?
C23A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C23A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C25A C29A H29G 109.5 . . ?
C25A C29A H29H 109.5 . . ?
H29G C29A H29H 109.5 . . ?
C25A C29A H29I 109.5 . . ?
H29G C29A H29I 109.5 . . ?
H29H C29A H29I 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
N1A B1A C13A 120.39(16) . . ?
N1A B1A C22A 103.79(15) . . ?
C13A B1A C22A 113.22(16) . . ?
N1A B1A N2A 93.41(13) . . ?
C13A B1A N2A 104.63(15) . . ?
C22A B1A N2A 120.84(15) . . ?
C5B N1B C2B 107.17(16) . . ?
C5B N1B B1B 139.35(18) . . ?
C2B N1B B1B 112.48(16) . . ?
C6B N2B C7B 119.01(17) . . ?
C6B N2B B1B 111.41(16) . . ?
C7B N2B B1B 126.56(15) . . ?
N1B C2B C3B 109.56(19) . . ?
N1B C2B C6B 109.10(17) . . ?
C3B C2B C6B 141.3(2) . . ?
C4B C3B C2B 105.8(2) . . ?
C4B C3B H3B 127.1 . . ?
C2B C3B H3B 127.1 . . ?
C3B C4B C5B 108.08(19) . . ?
C3B C4B H4B 126.0 . . ?
C5B C4B H4B 126.0 . . ?
N1B C5B C4B 109.4(2) . . ?
N1B C5B H5B 125.3 . . ?
C4B C5B H5B 125.3 . . ?
N2B C6B C2B 112.64(19) . . ?
N2B C6B H6B 123.7 . . ?
C2B C6B H6B 123.7 . . ?
C12B C7B C8B 119.75(18) . . ?
C12B C7B N2B 118.99(16) . . ?
C8B C7B N2B 121.26(16) . . ?
C9B C8B C7B 119.62(18) . . ?
C9B C8B H8B 120.2 . . ?
C7B C8B H8B 120.2 . . ?
C10B C9B C8B 120.56(18) . . ?
C10B C9B H9B 119.7 . . ?
C8B C9B H9B 119.7 . . ?
C11B C10B C9B 119.6(2) . . ?
C11B C10B H10B 120.2 . . ?
C9B C10B H10B 120.2 . . ?
C10B C11B C12B 120.28(19) . . ?
C10B C11B H11B 119.9 . . ?
C12B C11B H11B 119.9 . . ?
C7B C12B C11B 120.21(18) . . ?
C7B C12B H12B 119.9 . . ?
C11B C12B H12B 119.9 . . ?
C18B C13B C14B 116.39(17) . . ?
C18B C13B B1B 118.90(17) . . ?
C14B C13B B1B 124.57(18) . . ?
C15B C14B C13B 120.07(19) . . ?
C15B C14B C19B 116.29(17) . . ?
C13B C14B C19B 123.51(16) . . ?
C16B C15B C14B 122.75(19) . . ?
C16B C15B H15B 118.6 . . ?
C14B C15B H15B 118.6 . . ?
C15B C16B C17B 117.31(18) . . ?
C15B C16B C20B 121.6(2) . . ?
C17B C16B C20B 121.0(2) . . ?
C16B C17B C18B 121.8(2) . . ?
C16B C17B H17B 119.1 . . ?
C18B C17B H17B 119.1 . . ?
C17B C18B C13B 120.96(18) . . ?
C17B C18B C21B 115.22(19) . . ?
C13B C18B C21B 123.81(17) . . ?
C14B C19B H19G 109.5 . . ?
C14B C19B H19H 109.5 . . ?
H19G C19B H19H 109.5 . . ?
C14B C19B H19I 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
C16B C20B H20G 109.5 . . ?
C16B C20B H20H 109.5 . . ?
H20G C20B H20H 109.5 . . ?
C16B C20B H20I 109.5 . . ?
H20G C20B H20I 109.5 . . ?
H20H C20B H20I 109.5 . . ?
C18B C21B H21D 109.5 . . ?
C18B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C18B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C27B C22B C23B 115.71(17) . . ?
C27B C22B B1B 120.76(15) . . ?
C23B C22B B1B 123.51(16) . . ?
C24B C23B C22B 120.84(17) . . ?
C24B C23B C28B 115.90(17) . . ?
C22B C23B C28B 123.26(18) . . ?
C25B C24B C23B 123.09(17) . . ?
C25B C24B H24B 118.5 . . ?
C23B C24B H24B 118.5 . . ?
C24B C25B C26B 116.22(18) . . ?
C24B C25B C29B 122.61(18) . . ?
C26B C25B C29B 121.16(18) . . ?
C25B C26B C27B 122.72(17) . . ?
C25B C26B H26B 118.6 . . ?
C27B C26B H26B 118.6 . . ?
C26B C27B C22B 121.17(16) . . ?
C26B C27B C30B 114.27(16) . . ?
C22B C27B C30B 124.56(17) . . ?
C23B C28B H28G 109.5 . . ?
C23B C28B H28H 109.5 . . ?
H28G C28B H28H 109.5 . . ?
C23B C28B H28I 109.5 . . ?
H28G C28B H28I 109.5 . . ?
H28H C28B H28I 109.5 . . ?
C25B C29B H29D 109.5 . . ?
C25B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C25B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
N1B B1B C13B 104.63(15) . . ?
N1B B1B C22B 119.21(15) . . ?
C13B B1B C22B 116.34(16) . . ?
N1B B1B N2B 94.01(14) . . ?
C13B B1B N2B 117.85(16) . . ?
C22B B1B N2B 103.32(15) . . ?
C5C N1C C2C 107.36(17) . . ?
C5C N1C B1C 139.81(17) . . ?
C2C N1C B1C 112.40(16) . . ?
C6C N2C C7C 119.29(16) . . ?
C6C N2C B1C 110.71(16) . . ?
C7C N2C B1C 126.84(15) . . ?
N1C C2C C3C 109.37(19) . . ?
N1C C2C C6C 109.03(17) . . ?
C3C C2C C6C 141.6(2) . . ?
C4C C3C C2C 105.80(19) . . ?
C4C C3C H3C 127.1 . . ?
C2C C3C H3C 127.1 . . ?
C5C C4C C3C 108.4(2) . . ?
C5C C4C H4C 125.8 . . ?
C3C C4C H4C 125.8 . . ?
N1C C5C C4C 109.03(19) . . ?
N1C C5C H5C 125.5 . . ?
C4C C5C H5C 125.5 . . ?
N2C C6C C2C 112.96(18) . . ?
N2C C6C H6C 123.5 . . ?
C2C C6C H6C 123.5 . . ?
C8C C7C C12C 119.3(2) . . ?
C8C C7C N2C 121.66(17) . . ?
C12C C7C N2C 119.06(16) . . ?
C7C C8C C9C 120.29(19) . . ?
C7C C8C H8C 119.9 . . ?
C9C C8C H8C 119.9 . . ?
C10C C9C C8C 120.44(19) . . ?
C10C C9C H9C 119.8 . . ?
C8C C9C H9C 119.8 . . ?
C11C C10C C9C 119.2(2) . . ?
C11C C10C H10C 120.4 . . ?
C9C C10C H10C 120.4 . . ?
C10C C11C C12C 120.73(19) . . ?
C10C C11C H11C 119.6 . . ?
C12C C11C H11C 119.6 . . ?
C11C C12C C7C 120.04(18) . . ?
C11C C12C H12C 120.0 . . ?
C7C C12C H12C 120.0 . . ?
C14C C13C C18C 116.37(16) . . ?
C14C C13C B1C 117.79(15) . . ?
C18C C13C B1C 125.65(16) . . ?
C15C C14C C13C 120.88(16) . . ?
C15C C14C C19C 115.38(17) . . ?
C13C C14C C19C 123.74(16) . . ?
C16C C15C C14C 122.35(18) . . ?
C16C C15C H15C 118.8 . . ?
C14C C15C H15C 118.8 . . ?
C17C C16C C15C 116.80(16) . . ?
C17C C16C C20C 122.57(17) . . ?
C15C C16C C20C 120.63(18) . . ?
C16C C17C C18C 122.87(16) . . ?
C16C C17C H17C 118.6 . . ?
C18C C17C H17C 118.6 . . ?
C17C C18C C13C 120.06(16) . . ?
C17C C18C C21C 115.83(15) . . ?
C13C C18C C21C 124.10(16) . . ?
C14C C19C H19A 109.5 . . ?
C14C C19C H19B 109.5 . . ?
H19A C19C H19B 109.5 . . ?
C14C C19C H19C 109.5 . . ?
H19A C19C H19C 109.5 . . ?
H19B C19C H19C 109.5 . . ?
C16C C20C H20A 109.5 . . ?
C16C C20C H20B 109.5 . . ?
H20A C20C H20B 109.5 . . ?
C16C C20C H20C 109.5 . . ?
H20A C20C H20C 109.5 . . ?
H20B C20C H20C 109.5 . . ?
C18C C21C H21A 109.5 . . ?
C18C C21C H21B 109.5 . . ?
H21A C21C H21B 109.5 . . ?
C18C C21C H21C 109.5 . . ?
H21A C21C H21C 109.5 . . ?
H21B C21C H21C 109.5 . . ?
C23C C22C C27C 115.71(17) . . ?
C23C C22C B1C 120.62(15) . . ?
C27C C22C B1C 123.50(17) . . ?
C24C C23C C22C 121.21(17) . . ?
C24C C23C C28C 114.14(19) . . ?
C22C C23C C28C 124.65(17) . . ?
C25C C24C C23C 122.7(2) . . ?
C25C C24C H24C 118.6 . . ?
C23C C24C H24C 118.6 . . ?
C26C C25C C24C 116.42(19) . . ?
C26C C25C C29C 122.45(19) . . ?
C24C C25C C29C 121.1(2) . . ?
C25C C26C C27C 123.15(18) . . ?
C25C C26C H26C 118.4 . . ?
C27C C26C H26C 118.4 . . ?
C26C C27C C22C 120.7(2) . . ?
C26C C27C C30C 115.96(16) . . ?
C22C C27C C30C 123.31(18) . . ?
C23C C28C H28J 109.5 . . ?
C23C C28C H28K 109.5 . . ?
H28J C28C H28K 109.5 . . ?
C23C C28C H28L 109.5 . . ?
H28J C28C H28L 109.5 . . ?
H28K C28C H28L 109.5 . . ?
C25C C29C H29J 109.5 . . ?
C25C C29C H29K 109.5 . . ?
H29J C29C H29K 109.5 . . ?
C25C C29C H29L 109.5 . . ?
H29J C29C H29L 109.5 . . ?
H29K C29C H29L 109.5 . . ?
C27C C30C H30J 109.5 . . ?
C27C C30C H30K 109.5 . . ?
H30J C30C H30K 109.5 . . ?
C27C C30C H30L 109.5 . . ?
H30J C30C H30L 109.5 . . ?
H30K C30C H30L 109.5 . . ?
N1C B1C C13C 104.43(16) . . ?
N1C B1C C22C 119.06(15) . . ?
C13C B1C C22C 116.51(16) . . ?
N1C B1C N2C 94.49(14) . . ?
C13C B1C N2C 120.15(14) . . ?
C22C B1C N2C 100.98(15) . . ?
C5D N1D C2D 107.62(15) . . ?
C5D N1D B1D 139.39(17) . . ?
C2D N1D B1D 112.58(15) . . ?
C6D N2D C7D 117.76(16) . . ?
C6D N2D B1D 111.75(14) . . ?
C7D N2D B1D 129.57(14) . . ?
N1D C2D C3D 109.64(17) . . ?
N1D C2D C6D 109.72(15) . . ?
C3D C2D C6D 140.6(2) . . ?
C4D C3D C2D 105.87(18) . . ?
C4D C3D H3D 127.1 . . ?
C2D C3D H3D 127.1 . . ?
C3D C4D C5D 107.70(17) . . ?
C3D C4D H4D 126.2 . . ?
C5D C4D H4D 126.2 . . ?
N1D C5D C4D 109.15(18) . . ?
N1D C5D H5D 125.4 . . ?
C4D C5D H5D 125.4 . . ?
N2D C6D C2D 112.13(18) . . ?
N2D C6D H6D 123.9 . . ?
C2D C6D H6D 123.9 . . ?
C8D C7D C12D 119.42(18) . . ?
C8D C7D N2D 120.50(18) . . ?
C12D C7D N2D 119.95(18) . . ?
C7D C8D C9D 119.9(2) . . ?
C7D C8D H8D 120.1 . . ?
C9D C8D H8D 120.1 . . ?
C10D C9D C8D 120.6(2) . . ?
C10D C9D H9D 119.7 . . ?
C8D C9D H9D 119.7 . . ?
C11D C10D C9D 119.6(2) . . ?
C11D C10D H10D 120.2 . . ?
C9D C10D H10D 120.2 . . ?
C10D C11D C12D 120.8(2) . . ?
C10D C11D H11D 119.6 . . ?
C12D C11D H11D 119.6 . . ?
C11D C12D C7D 119.6(2) . . ?
C11D C12D H12D 120.2 . . ?
C7D C12D H12D 120.2 . . ?
C18D C13D C14D 116.42(18) . . ?
C18D C13D B1D 123.70(15) . . ?
C14D C13D B1D 119.70(16) . . ?
C15D C14D C13D 120.76(17) . . ?
C15D C14D C19D 116.08(16) . . ?
C13D C14D C19D 123.08(18) . . ?
C16D C15D C14D 122.49(17) . . ?
C16D C15D H15D 118.8 . . ?
C14D C15D H15D 118.8 . . ?
C17D C16D C15D 116.89(19) . . ?
C17D C16D C20D 121.52(18) . . ?
C15D C16D C20D 121.58(18) . . ?
C16D C17D C18D 122.85(18) . . ?
C16D C17D H17D 118.6 . . ?
C18D C17D H17D 118.6 . . ?
C17D C18D C13D 120.54(16) . . ?
C17D C18D C21D 116.04(16) . . ?
C13D C18D C21D 123.36(18) . . ?
C14D C19D H19J 109.5 . . ?
C14D C19D H19K 109.5 . . ?
H19J C19D H19K 109.5 . . ?
C14D C19D H19L 109.5 . . ?
H19J C19D H19L 109.5 . . ?
H19K C19D H19L 109.5 . . ?
C16D C20D H20D 109.5 . . ?
C16D C20D H20E 109.5 . . ?
H20D C20D H20E 109.5 . . ?
C16D C20D H20F 109.5 . . ?
H20D C20D H20F 109.5 . . ?
H20E C20D H20F 109.5 . . ?
C18D C21D H21G 109.5 . . ?
C18D C21D H21H 109.5 . . ?
H21G C21D H21H 109.5 . . ?
C18D C21D H21I 109.5 . . ?
H21G C21D H21I 109.5 . . ?
H21H C21D H21I 109.5 . . ?
C23D C22D C27D 116.32(17) . . ?
C23D C22D B1D 117.56(17) . . ?
C27D C22D B1D 125.83(17) . . ?
C24D C23D C22D 120.88(18) . . ?
C24D C23D C28D 114.96(18) . . ?
C22D C23D C28D 124.16(17) . . ?
C25D C24D C23D 122.36(19) . . ?
C25D C24D H24D 118.8 . . ?
C23D C24D H24D 118.8 . . ?
C26D C25D C24D 117.01(17) . . ?
C26D C25D C29D 122.01(19) . . ?
C24D C25D C29D 120.95(19) . . ?
C25D C26D C27D 122.57(19) . . ?
C25D C26D H26D 118.7 . . ?
C27D C26D H26D 118.7 . . ?
C26D C27D C22D 120.78(18) . . ?
C26D C27D C30D 117.02(17) . . ?
C22D C27D C30D 122.20(16) . . ?
C23D C28D H28A 109.5 . . ?
C23D C28D H28B 109.5 . . ?
H28A C28D H28B 109.5 . . ?
C23D C28D H28C 109.5 . . ?
H28A C28D H28C 109.5 . . ?
H28B C28D H28C 109.5 . . ?
C25D C29D H29A 109.5 . . ?
C25D C29D H29B 109.5 . . ?
H29A C29D H29B 109.5 . . ?
C25D C29D H29C 109.5 . . ?
H29A C29D H29C 109.5 . . ?
H29B C29D H29C 109.5 . . ?
C27D C30D H30G 109.5 . . ?
C27D C30D H30H 109.5 . . ?
H30G C30D H30H 109.5 . . ?
C27D C30D H30I 109.5 . . ?
H30G C30D H30I 109.5 . . ?
H30H C30D H30I 109.5 . . ?
N1D B1D C13D 118.73(15) . . ?
N1D B1D C22D 102.81(14) . . ?
C13D B1D C22D 116.15(15) . . ?
N1D B1D N2D 93.49(13) . . ?
C13D B1D N2D 104.42(15) . . ?
C22D B1D N2D 119.82(16) . . ?

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
C5A N1A C2A C3A -2.3(2) . . . . ?
B1A N1A C2A C3A -177.09(18) . . . . ?
C5A N1A C2A C6A 176.88(17) . . . . ?
B1A N1A C2A C6A 2.0(2) . . . . ?
N1A C2A C3A C4A 1.5(2) . . . . ?
C6A C2A C3A C4A -177.3(3) . . . . ?
C2A C3A C4A C5A -0.1(3) . . . . ?
C2A N1A C5A C4A 2.2(2) . . . . ?
B1A N1A C5A C4A 174.7(2) . . . . ?
C3A C4A C5A N1A -1.3(3) . . . . ?
C7A N2A C6A C2A 172.42(16) . . . . ?
B1A N2A C6A C2A 2.5(2) . . . . ?
N1A C2A C6A N2A -2.9(2) . . . . ?
C3A C2A C6A N2A 175.8(3) . . . . ?
C6A N2A C7A C8A 59.2(2) . . . . ?
B1A N2A C7A C8A -133.7(2) . . . . ?
C6A N2A C7A C12A -114.9(2) . . . . ?
B1A N2A C7A C12A 52.2(3) . . . . ?
C12A C7A C8A C9A 0.0(3) . . . . ?
N2A C7A C8A C9A -174.24(17) . . . . ?
C7A C8A C9A C10A -0.5(3) . . . . ?
C8A C9A C10A C11A 0.7(3) . . . . ?
C9A C10A C11A C12A -0.4(3) . . . . ?
C10A C11A C12A C7A -0.1(3) . . . . ?
C8A C7A C12A C11A 0.4(3) . . . . ?
N2A C7A C12A C11A 174.38(17) . . . . ?
C18A C13A C14A C15A -1.2(3) . . . . ?
B1A C13A C14A C15A -179.11(17) . . . . ?
C18A C13A C14A C19A 175.42(18) . . . . ?
B1A C13A C14A C19A -2.5(3) . . . . ?
C13A C14A C15A C16A 0.9(3) . . . . ?
C19A C14A C15A C16A -175.98(18) . . . . ?
C14A C15A C16A C17A 0.2(3) . . . . ?
C14A C15A C16A C20A 177.86(19) . . . . ?
C15A C16A C17A C18A -0.9(3) . . . . ?
C20A C16A C17A C18A -178.60(19) . . . . ?
C16A C17A C18A C13A 0.6(3) . . . . ?
C16A C17A C18A C21A -178.73(18) . . . . ?
C14A C13A C18A C17A 0.5(3) . . . . ?
B1A C13A C18A C17A 178.28(17) . . . . ?
C14A C13A C18A C21A 179.77(18) . . . . ?
B1A C13A C18A C21A -2.5(3) . . . . ?
C27A C22A C23A C24A 2.9(3) . . . . ?
B1A C22A C23A C24A -179.95(17) . . . . ?
C27A C22A C23A C28A -178.37(16) . . . . ?
B1A C22A C23A C28A -1.2(3) . . . . ?
C22A C23A C24A C25A -2.3(3) . . . . ?
C28A C23A C24A C25A 178.91(17) . . . . ?
C23A C24A C25A C26A -0.6(3) . . . . ?
C23A C24A C25A C29A 179.50(17) . . . . ?
C24A C25A C26A C27A 2.8(3) . . . . ?
C29A C25A C26A C27A -177.24(18) . . . . ?
C25A C26A C27A C22A -2.2(3) . . . . ?
C25A C26A C27A C30A 175.30(17) . . . . ?
C23A C22A C27A C26A -0.7(3) . . . . ?
B1A C22A C27A C26A -178.21(16) . . . . ?
C23A C22A C27A C30A -178.02(17) . . . . ?
B1A C22A C27A C30A 4.5(3) . . . . ?
C5A N1A B1A C13A 78.0(3) . . . . ?
C2A N1A B1A C13A -109.8(2) . . . . ?
C5A N1A B1A C22A -49.9(3) . . . . ?
C2A N1A B1A C22A 122.32(17) . . . . ?
C5A N1A B1A N2A -172.8(2) . . . . ?
C2A N1A B1A N2A -0.59(19) . . . . ?
C18A C13A B1A N1A 13.5(3) . . . . ?
C14A C13A B1A N1A -168.82(17) . . . . ?
C18A C13A B1A C22A 136.98(19) . . . . ?
C14A C13A B1A C22A -45.3(2) . . . . ?
C18A C13A B1A N2A -89.5(2) . . . . ?
C14A C13A B1A N2A 88.2(2) . . . . ?
C23A C22A B1A N1A -98.49(19) . . . . ?
C27A C22A B1A N1A 78.67(19) . . . . ?
C23A C22A B1A C13A 129.28(19) . . . . ?
C27A C22A B1A C13A -53.6(2) . . . . ?
C23A C22A B1A N2A 4.1(3) . . . . ?
C27A C22A B1A N2A -178.75(15) . . . . ?
C6A N2A B1A N1A -1.14(19) . . . . ?
C7A N2A B1A N1A -168.65(18) . . . . ?
C6A N2A B1A C13A 121.50(17) . . . . ?
C7A N2A B1A C13A -46.0(3) . . . . ?
C6A N2A B1A C22A -109.42(19) . . . . ?
C7A N2A B1A C22A 83.1(3) . . . . ?
C5B N1B C2B C3B 0.7(2) . . . . ?
B1B N1B C2B C3B 171.56(16) . . . . ?
C5B N1B C2B C6B -176.90(15) . . . . ?
B1B N1B C2B C6B -6.0(2) . . . . ?
N1B C2B C3B C4B 0.0(2) . . . . ?
C6B C2B C3B C4B 176.3(2) . . . . ?
C2B C3B C4B C5B -0.6(2) . . . . ?
C2B N1B C5B C4B -1.1(2) . . . . ?
B1B N1B C5B C4B -168.1(2) . . . . ?
C3B C4B C5B N1B 1.1(2) . . . . ?
C7B N2B C6B C2B -165.32(16) . . . . ?
B1B N2B C6B C2B -3.7(2) . . . . ?
N1B C2B C6B N2B 6.1(2) . . . . ?
C3B C2B C6B N2B -170.2(2) . . . . ?
C6B N2B C7B C12B 53.8(2) . . . . ?
B1B N2B C7B C12B -104.8(2) . . . . ?
C6B N2B C7B C8B -125.93(19) . . . . ?
B1B N2B C7B C8B 75.5(2) . . . . ?
C12B C7B C8B C9B -0.5(3) . . . . ?
N2B C7B C8B C9B 179.22(18) . . . . ?
C7B C8B C9B C10B 0.0(3) . . . . ?
C8B C9B C10B C11B 0.5(3) . . . . ?
C9B C10B C11B C12B -0.5(3) . . . . ?
C8B C7B C12B C11B 0.5(3) . . . . ?
N2B C7B C12B C11B -179.21(18) . . . . ?
C10B C11B C12B C7B 0.0(3) . . . . ?
C18B C13B C14B C15B -8.3(3) . . . . ?
B1B C13B C14B C15B 176.02(18) . . . . ?
C18B C13B C14B C19B 167.44(19) . . . . ?
B1B C13B C14B C19B -8.3(3) . . . . ?
C13B C14B C15B C16B 2.6(3) . . . . ?
C19B C14B C15B C16B -173.4(2) . . . . ?
C14B C15B C16B C17B 4.1(3) . . . . ?
C14B C15B C16B C20B -178.26(19) . . . . ?
C15B C16B C17B C18B -4.9(3) . . . . ?
C20B C16B C17B C18B 177.45(19) . . . . ?
C16B C17B C18B C13B -1.0(3) . . . . ?
C16B C17B C18B C21B 178.09(18) . . . . ?
C14B C13B C18B C17B 7.6(3) . . . . ?
B1B C13B C18B C17B -176.49(17) . . . . ?
C14B C13B C18B C21B -171.49(17) . . . . ?
B1B C13B C18B C21B 4.5(3) . . . . ?
C27B C22B C23B C24B -5.3(3) . . . . ?
B1B C22B C23B C24B 176.12(19) . . . . ?
C27B C22B C23B C28B 174.1(2) . . . . ?
B1B C22B C23B C28B -4.5(3) . . . . ?
C22B C23B C24B C25B 2.5(3) . . . . ?
C28B C23B C24B C25B -177.0(2) . . . . ?
C23B C24B C25B C26B 2.2(3) . . . . ?
C23B C24B C25B C29B -178.5(2) . . . . ?
C24B C25B C26B C27B -3.8(3) . . . . ?
C29B C25B C26B C27B 176.8(2) . . . . ?
C25B C26B C27B C22B 0.8(3) . . . . ?
C25B C26B C27B C30B -178.31(18) . . . . ?
C23B C22B C27B C26B 3.7(3) . . . . ?
B1B C22B C27B C26B -177.64(18) . . . . ?
C23B C22B C27B C30B -177.24(18) . . . . ?
B1B C22B C27B C30B 1.4(3) . . . . ?
C5B N1B B1B C13B 49.9(3) . . . . ?
C2B N1B B1B C13B -116.59(17) . . . . ?
C5B N1B B1B C22B -82.2(3) . . . . ?
C2B N1B B1B C22B 111.2(2) . . . . ?
C5B N1B B1B N2B 170.1(2) . . . . ?
C2B N1B B1B N2B 3.56(18) . . . . ?
C18B C13B B1B N1B -91.8(2) . . . . ?
C14B C13B B1B N1B 83.8(2) . . . . ?
C18B C13B B1B C22B 42.0(3) . . . . ?
C14B C13B B1B C22B -142.44(18) . . . . ?
C18B C13B B1B N2B 165.49(17) . . . . ?
C14B C13B B1B N2B -18.9(3) . . . . ?
C27B C22B B1B N1B 166.52(18) . . . . ?
C23B C22B B1B N1B -15.0(3) . . . . ?
C27B C22B B1B C13B 39.7(3) . . . . ?
C23B C22B B1B C13B -141.82(19) . . . . ?
C27B C22B B1B N2B -91.09(19) . . . . ?
C23B C22B B1B N2B 87.4(2) . . . . ?
C6B N2B B1B N1B 0.10(18) . . . . ?
C7B N2B B1B N1B 160.03(15) . . . . ?
C6B N2B B1B C13B 108.97(18) . . . . ?
C7B N2B B1B C13B -91.1(2) . . . . ?
C6B N2B B1B C22B -121.18(16) . . . . ?
C7B N2B B1B C22B 38.7(2) . . . . ?
C5C N1C C2C C3C -1.23(19) . . . . ?
B1C N1C C2C C3C -175.22(15) . . . . ?
C5C N1C C2C C6C 177.33(14) . . . . ?
B1C N1C C2C C6C 3.34(19) . . . . ?
N1C C2C C3C C4C 0.7(2) . . . . ?
C6C C2C C3C C4C -177.1(2) . . . . ?
C2C C3C C4C C5C 0.1(2) . . . . ?
C2C N1C C5C C4C 1.3(2) . . . . ?
B1C N1C C5C C4C 172.67(19) . . . . ?
C3C C4C C5C N1C -0.9(2) . . . . ?
C7C N2C C6C C2C 167.96(14) . . . . ?
B1C N2C C6C C2C 6.7(2) . . . . ?
N1C C2C C6C N2C -6.5(2) . . . . ?
C3C C2C C6C N2C 171.3(2) . . . . ?
C6C N2C C7C C8C 127.22(19) . . . . ?
B1C N2C C7C C8C -74.8(2) . . . . ?
C6C N2C C7C C12C -52.2(2) . . . . ?
B1C N2C C7C C12C 105.7(2) . . . . ?
C12C C7C C8C C9C 1.2(3) . . . . ?
N2C C7C C8C C9C -178.3(2) . . . . ?
C7C C8C C9C C10C -0.6(4) . . . . ?
C8C C9C C10C C11C -0.5(3) . . . . ?
C9C C10C C11C C12C 1.0(3) . . . . ?
C10C C11C C12C C7C -0.4(3) . . . . ?
C8C C7C C12C C11C -0.7(3) . . . . ?
N2C C7C C12C C11C 178.81(18) . . . . ?
C18C C13C C14C C15C -7.0(3) . . . . ?
B1C C13C C14C C15C 177.74(18) . . . . ?
C18C C13C C14C C19C 173.45(18) . . . . ?
B1C C13C C14C C19C -1.8(3) . . . . ?
C13C C14C C15C C16C 0.1(3) . . . . ?
C19C C14C C15C C16C 179.69(19) . . . . ?
C14C C15C C16C C17C 5.9(3) . . . . ?
C14C C15C C16C C20C -174.28(19) . . . . ?
C15C C16C C17C C18C -4.8(3) . . . . ?
C20C C16C C17C C18C 175.30(19) . . . . ?
C16C C17C C18C C13C -2.2(3) . . . . ?
C16C C17C C18C C21C 176.59(19) . . . . ?
C14C C13C C18C C17C 8.0(3) . . . . ?
B1C C13C C18C C17C -177.23(18) . . . . ?
C14C C13C C18C C21C -170.67(18) . . . . ?
B1C C13C C18C C21C 4.1(3) . . . . ?
C27C C22C C23C C24C -0.5(3) . . . . ?
B1C C22C C23C C24C -175.83(18) . . . . ?
C27C C22C C23C C28C -179.68(19) . . . . ?
B1C C22C C23C C28C 5.0(3) . . . . ?
C22C C23C C24C C25C -2.1(3) . . . . ?
C28C C23C C24C C25C 177.21(19) . . . . ?
C23C C24C C25C C26C 2.7(3) . . . . ?
C23C C24C C25C C29C -177.9(2) . . . . ?
C24C C25C C26C C27C -0.9(3) . . . . ?
C29C C25C C26C C27C 179.7(2) . . . . ?
C25C C26C C27C C22C -1.6(3) . . . . ?
C25C C26C C27C C30C 177.1(2) . . . . ?
C23C C22C C27C C26C 2.3(3) . . . . ?
B1C C22C C27C C26C 177.44(19) . . . . ?
C23C C22C C27C C30C -176.40(19) . . . . ?
B1C C22C C27C C30C -1.2(3) . . . . ?
C5C N1C B1C C13C -48.1(3) . . . . ?
C2C N1C B1C C13C 122.98(15) . . . . ?
C5C N1C B1C C22C 84.0(3) . . . . ?
C2C N1C B1C C22C -104.93(19) . . . . ?
C5C N1C B1C N2C -170.8(2) . . . . ?
C2C N1C B1C N2C 0.26(16) . . . . ?
C14C C13C B1C N1C 88.0(2) . . . . ?
C18C C13C B1C N1C -86.7(2) . . . . ?
C14C C13C B1C C22C -45.5(3) . . . . ?
C18C C13C B1C C22C 139.73(19) . . . . ?
C14C C13C B1C N2C -167.94(17) . . . . ?
C18C C13C B1C N2C 17.3(3) . . . . ?
C23C C22C B1C N1C -168.17(17) . . . . ?
C27C C22C B1C N1C 16.9(3) . . . . ?
C23C C22C B1C C13C -41.6(3) . . . . ?
C27C C22C B1C C13C 143.44(18) . . . . ?
C23C C22C B1C N2C 90.36(19) . . . . ?
C27C C22C B1C N2C -84.6(2) . . . . ?
C6C N2C B1C N1C -4.09(17) . . . . ?
C7C N2C B1C N1C -163.59(14) . . . . ?
C6C N2C B1C C13C -113.63(19) . . . . ?
C7C N2C B1C C13C 86.9(2) . . . . ?
C6C N2C B1C C22C 116.68(16) . . . . ?
C7C N2C B1C C22C -42.8(2) . . . . ?
C5D N1D C2D C3D 1.4(2) . . . . ?
B1D N1D C2D C3D 175.54(16) . . . . ?
C5D N1D C2D C6D 179.72(15) . . . . ?
B1D N1D C2D C6D -6.2(2) . . . . ?
N1D C2D C3D C4D -1.0(2) . . . . ?
C6D C2D C3D C4D -178.4(2) . . . . ?
C2D C3D C4D C5D 0.2(2) . . . . ?
C2D N1D C5D C4D -1.3(2) . . . . ?
B1D N1D C5D C4D -172.9(2) . . . . ?
C3D C4D C5D N1D 0.7(2) . . . . ?
C7D N2D C6D C2D -171.20(16) . . . . ?
B1D N2D C6D C2D -1.1(2) . . . . ?
N1D C2D C6D N2D 4.6(2) . . . . ?
C3D C2D C6D N2D -178.0(2) . . . . ?
C6D N2D C7D C8D 114.1(2) . . . . ?
B1D N2D C7D C8D -54.0(2) . . . . ?
C6D N2D C7D C12D -61.8(2) . . . . ?
B1D N2D C7D C12D 130.19(19) . . . . ?
C12D C7D C8D C9D -1.6(3) . . . . ?
N2D C7D C8D C9D -177.49(17) . . . . ?
C7D C8D C9D C10D 0.3(3) . . . . ?
C8D C9D C10D C11D 1.0(3) . . . . ?
C9D C10D C11D C12D -0.8(3) . . . . ?
C10D C11D C12D C7D -0.5(3) . . . . ?
C8D C7D C12D C11D 1.7(3) . . . . ?
N2D C7D C12D C11D 177.64(16) . . . . ?
C18D C13D C14D C15D 2.4(3) . . . . ?
B1D C13D C14D C15D 177.58(19) . . . . ?
C18D C13D C14D C19D -174.23(19) . . . . ?
B1D C13D C14D C19D 1.0(3) . . . . ?
C13D C14D C15D C16D -0.5(3) . . . . ?
C19D C14D C15D C16D 176.30(19) . . . . ?
C14D C15D C16D C17D -1.1(3) . . . . ?
C14D C15D C16D C20D 179.8(2) . . . . ?
C15D C16D C17D C18D 0.8(3) . . . . ?
C20D C16D C17D C18D 179.9(2) . . . . ?
C16D C17D C18D C13D 1.1(3) . . . . ?
C16D C17D C18D C21D -176.31(18) . . . . ?
C14D C13D C18D C17D -2.6(3) . . . . ?
B1D C13D C18D C17D -177.63(18) . . . . ?
C14D C13D C18D C21D 174.57(18) . . . . ?
B1D C13D C18D C21D -0.4(3) . . . . ?
C27D C22D C23D C24D 3.3(2) . . . . ?
B1D C22D C23D C24D 177.35(15) . . . . ?
C27D C22D C23D C28D -177.59(16) . . . . ?
B1D C22D C23D C28D -3.5(3) . . . . ?
C22D C23D C24D C25D -2.1(3) . . . . ?
C28D C23D C24D C25D 178.64(17) . . . . ?
C23D C24D C25D C26D -0.4(3) . . . . ?
C23D C24D C25D C29D -178.51(16) . . . . ?
C24D C25D C26D C27D 1.6(3) . . . . ?
C29D C25D C26D C27D 179.72(17) . . . . ?
C25D C26D C27D C22D -0.3(3) . . . . ?
C25D C26D C27D C30D 179.15(17) . . . . ?
C23D C22D C27D C26D -2.1(2) . . . . ?
B1D C22D C27D C26D -175.61(16) . . . . ?
C23D C22D C27D C30D 178.46(16) . . . . ?
B1D C22D C27D C30D 4.9(3) . . . . ?
C5D N1D B1D C13D -75.2(3) . . . . ?
C2D N1D B1D C13D 113.42(19) . . . . ?
C5D N1D B1D C22D 54.6(3) . . . . ?
C2D N1D B1D C22D -116.77(17) . . . . ?
C5D N1D B1D N2D 176.2(2) . . . . ?
C2D N1D B1D N2D 4.88(18) . . . . ?
C18D C13D B1D N1D -19.5(3) . . . . ?
C14D C13D B1D N1D 165.64(17) . . . . ?
C18D C13D B1D C22D -142.95(18) . . . . ?
C14D C13D B1D C22D 42.2(2) . . . . ?
C18D C13D B1D N2D 82.8(2) . . . . ?
C14D C13D B1D N2D -92.08(18) . . . . ?
C23D C22D B1D N1D -84.55(19) . . . . ?
C27D C22D B1D N1D 88.9(2) . . . . ?
C23D C22D B1D C13D 46.8(2) . . . . ?
C27D C22D B1D C13D -139.73(18) . . . . ?
C23D C22D B1D N2D 173.77(15) . . . . ?
C27D C22D B1D N2D -12.8(3) . . . . ?
C6D N2D B1D N1D -2.16(18) . . . . ?
C7D N2D B1D N1D 166.45(16) . . . . ?
C6D N2D B1D C13D -123.03(15) . . . . ?
C7D N2D B1D C13D 45.6(2) . . . . ?
C6D N2D B1D C22D 104.76(18) . . . . ?
C7D N2D B1D C22D -86.6(2) . . . . ?

_refine_diff_density_max         0.684
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.046


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

data_6
_database_code_depnum_ccdc_archive 'CCDC 2073569'
loop_
_audit_author_name
_audit_author_address
'Clara S. B. Gomes'
;LAQV REQUIMTE, FCT, Universidade NOVA de Lisboa
Portugal
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C23 H17 B N2'
_chemical_formula_sum            'C23 H17 B N2'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         332.19

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

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'

_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.
;

_cell_length_a                   17.677(4)
_cell_length_b                   11.145(3)
_cell_length_c                   17.729(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.743(12)
_cell_angle_gamma                90
_cell_volume                     3461.1(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1728
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      18.99
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54163
_diffrn_reflns_av_unetI/netI     0.2944
_diffrn_reflns_av_R_equivalents  0.3189
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.731
_diffrn_reflns_theta_max         25.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.920
_reflns_number_total             5814
_reflns_number_gt                1773
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  enCIFer
_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)+(0.1515P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5814
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3371
_refine_ls_R_factor_gt           0.1233
_refine_ls_wR_factor_ref         0.3420
_refine_ls_wR_factor_gt          0.2685
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_restrained_S_all      0.911
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N -0.0763(3) 0.3286(7) 0.8049(3) 0.0421(19) Uani 1 1 d . . . . .
N2A N 0.0076(3) 0.1870(6) 0.8665(3) 0.0396(18) Uani 1 1 d . . . . .
N2B N 0.5023(3) 0.3934(6) 0.8742(3) 0.0409(18) Uani 1 1 d . . . . .
N1B N 0.4216(3) 0.2514(7) 0.8059(3) 0.0458(19) Uani 1 1 d . . . . .
C12A C 0.1434(4) 0.1486(8) 0.8956(4) 0.041(2) Uani 1 1 d . . . . .
H12A H 0.152205 0.228163 0.879532 0.049 Uiso 1 1 calc R U . . .
C12B C 0.6362(5) 0.4298(9) 0.9146(4) 0.055(2) Uani 1 1 d . . . . .
H12B H 0.645808 0.347828 0.904679 0.066 Uiso 1 1 calc R U . . .
C11A C 0.2043(4) 0.0755(9) 0.9212(4) 0.056(3) Uani 1 1 d . . . . .
H11A H 0.255158 0.103579 0.921890 0.067 Uiso 1 1 calc R U . . .
C11B C 0.6951(5) 0.5037(11) 0.9405(5) 0.064(3) Uani 1 1 d . . . . .
H11B H 0.745845 0.473563 0.947275 0.077 Uiso 1 1 calc R U . . .
C10A C 0.1907(4) -0.0397(8) 0.9459(4) 0.037(2) Uani 1 1 d . . . . .
H10A H 0.231658 -0.089780 0.966944 0.045 Uiso 1 1 calc R U . . .
C10B C 0.6821(5) 0.6201(11) 0.9567(4) 0.065(3) Uani 1 1 d . . . . .
H10B H 0.723253 0.670888 0.976452 0.078 Uiso 1 1 calc R U . . .
C9A C 0.1175(5) -0.0788(8) 0.9392(4) 0.048(2) Uani 1 1 d . . . . .
H9A H 0.108194 -0.159276 0.952983 0.057 Uiso 1 1 calc R U . . .
C9BB C 0.6080(5) 0.6645(9) 0.9440(4) 0.061(3) Uani 1 1 d . . . . .
H9B H 0.597726 0.746155 0.953981 0.073 Uiso 1 1 calc R U . . .
C8A C 0.0569(4) -0.0078(9) 0.9136(4) 0.042(2) Uani 1 1 d . . . . .
H8A H 0.006208 -0.037781 0.909973 0.051 Uiso 1 1 calc R U . . .
C8B C 0.5506(5) 0.5884(9) 0.9170(4) 0.050(2) Uani 1 1 d . . . . .
H8B H 0.499971 0.618627 0.907968 0.060 Uiso 1 1 calc R U . . .
C7A C 0.0703(4) 0.1069(8) 0.8933(4) 0.037(2) Uani 1 1 d . . . . .
C7B C 0.5627(4) 0.4730(9) 0.9026(4) 0.041(2) Uani 1 1 d . . . . .
C5A C -0.1289(4) 0.4058(8) 0.7691(4) 0.048(2) Uani 1 1 d . . . . .
H5A H -0.118065 0.470170 0.737104 0.058 Uiso 1 1 calc R U . . .
C5B C 0.3726(4) 0.1786(9) 0.7635(4) 0.051(2) Uani 1 1 d . . . . .
H5B H 0.385679 0.115616 0.731558 0.061 Uiso 1 1 calc R U . . .
C4A C -0.2007(4) 0.3763(9) 0.7863(4) 0.051(2) Uani 1 1 d . . . . .
H4A H -0.247046 0.415781 0.767536 0.061 Uiso 1 1 calc R U . . .
C4B C 0.2977(4) 0.2126(8) 0.7750(4) 0.045(2) Uani 1 1 d . . . . .
H4B H 0.251687 0.175516 0.752760 0.054 Uiso 1 1 calc R U . . .
C3A C -0.1935(4) 0.2817(9) 0.8342(4) 0.055(3) Uani 1 1 d . . . . .
H3A H -0.233111 0.243541 0.856567 0.066 Uiso 1 1 calc R U . . .
C3B C 0.3037(4) 0.3092(9) 0.8243(4) 0.048(2) Uani 1 1 d . . . . .
H3B H 0.262623 0.351161 0.841803 0.057 Uiso 1 1 calc R U . . .
C2A C -0.1145(4) 0.2503(8) 0.8447(4) 0.041(2) Uani 1 1 d . . . . .
C2B C 0.3817(4) 0.3337(9) 0.8435(4) 0.047(2) Uani 1 1 d . . . . .
C6A C -0.0605(4) 0.1652(8) 0.8805(4) 0.046(2) Uani 1 1 d . . . . .
H6A H -0.073455 0.100183 0.910911 0.055 Uiso 1 1 calc R U . . .
C6B C 0.4317(4) 0.4148(8) 0.8832(4) 0.045(2) Uani 1 1 d . . . . .
H6B H 0.416262 0.478288 0.913456 0.054 Uiso 1 1 calc R U . . .
C13A C 0.0502(4) 0.2899(8) 0.7395(4) 0.036(2) Uani 1 1 d . . . . .
C19B C 0.5493(4) 0.3019(8) 0.7472(4) 0.039(2) Uani 1 1 d . . . . .
C14A C 0.0389(4) 0.2098(8) 0.6792(4) 0.041(2) Uani 1 1 d . . . . .
H14A H 0.003251 0.146398 0.680869 0.049 Uiso 1 1 calc R U . . .
C24B C 0.5382(4) 0.3897(8) 0.6899(4) 0.045(2) Uani 1 1 d . . . . .
H24B H 0.503031 0.453384 0.693167 0.053 Uiso 1 1 calc R U . . .
C15A C 0.0773(4) 0.2189(8) 0.6174(4) 0.050(2) Uani 1 1 d . . . . .
H15A H 0.068749 0.162408 0.577018 0.060 Uiso 1 1 calc R U . . .
C23B C 0.5782(4) 0.3827(9) 0.6300(4) 0.053(3) Uani 1 1 d . . . . .
H23B H 0.570602 0.442343 0.591444 0.063 Uiso 1 1 calc R U . . .
C16A C 0.1289(4) 0.3123(9) 0.6149(4) 0.045(2) Uani 1 1 d . . . . .
H16A H 0.155793 0.318956 0.572098 0.054 Uiso 1 1 calc R U . . .
C22B C 0.6312(4) 0.2883(10) 0.6231(4) 0.060(3) Uani 1 1 d . . . . .
H22B H 0.657406 0.284442 0.579757 0.072 Uiso 1 1 calc R U . . .
C17A C 0.1426(4) 0.3967(7) 0.6734(4) 0.035(2) Uani 1 1 d . . . . .
H17A H 0.177530 0.460694 0.670462 0.042 Uiso 1 1 calc R U . . .
C21B C 0.6441(4) 0.2046(8) 0.6780(4) 0.037(2) Uani 1 1 d . . . . .
H21B H 0.679643 0.141795 0.673879 0.044 Uiso 1 1 calc R U . . .
C18A C 0.1037(3) 0.3846(7) 0.7359(4) 0.0288(19) Uani 1 1 d . . . . .
C20B C 0.6046(4) 0.2112(8) 0.7411(4) 0.038(2) Uani 1 1 d . . . . .
C20A C 0.1100(4) 0.4569(7) 0.8046(4) 0.0327(19) Uani 1 1 d . . . . .
C18B C 0.6101(4) 0.1280(8) 0.8076(4) 0.038(2) Uani 1 1 d . . . . .
C21A C 0.1565(4) 0.5563(7) 0.8238(4) 0.034(2) Uani 1 1 d . . . . .
H21A H 0.186933 0.588330 0.788395 0.040 Uiso 1 1 calc R U . . .
C17B C 0.6577(4) 0.0311(8) 0.8223(4) 0.043(2) Uani 1 1 d . . . . .
H17B H 0.689725 0.006383 0.786292 0.051 Uiso 1 1 calc R U . . .
C22A C 0.1578(4) 0.6073(8) 0.8942(5) 0.048(2) Uani 1 1 d . . . . .
H22A H 0.190105 0.674105 0.907925 0.058 Uiso 1 1 calc R U . . .
C16B C 0.6584(4) -0.0287(7) 0.8890(4) 0.039(2) Uani 1 1 d . . . . .
H16B H 0.690640 -0.096683 0.899231 0.047 Uiso 1 1 calc R U . . .
C23A C 0.1129(4) 0.5627(9) 0.9450(4) 0.051(2) Uani 1 1 d . . . . .
H23A H 0.115686 0.598044 0.994037 0.061 Uiso 1 1 calc R U . . .
C15B C 0.6123(4) 0.0084(8) 0.9428(4) 0.045(2) Uani 1 1 d . . . . .
H15B H 0.615467 -0.031452 0.990483 0.054 Uiso 1 1 calc R U . . .
C24A C 0.0640(4) 0.4679(8) 0.9265(4) 0.043(2) Uani 1 1 d . . . . .
H24A H 0.031690 0.440196 0.961478 0.052 Uiso 1 1 calc R U . . .
C14B C 0.5621(4) 0.1033(8) 0.9266(4) 0.044(2) Uani 1 1 d . . . . .
H14B H 0.528142 0.124466 0.961642 0.053 Uiso 1 1 calc R U . . .
C19A C 0.0626(3) 0.4134(7) 0.8557(4) 0.037(2) Uani 1 1 d . . . . .
C13B C 0.5613(4) 0.1673(7) 0.8595(4) 0.037(2) Uani 1 1 d . . . . .
B1B B 0.5103(5) 0.2822(10) 0.8222(5) 0.044(3) Uani 1 1 d . . . . .
B1A B 0.0121(5) 0.3061(9) 0.8157(5) 0.042(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1A C2A 1.357(10) . ?
N1A C5A 1.360(10) . ?
N1A B1A 1.570(10) . ?
N2A C6A 1.284(9) . ?
N2A C7A 1.452(9) . ?
N2A B1A 1.613(11) . ?
N2B C6B 1.301(8) . ?
N2B C7B 1.427(10) . ?
N2B B1B 1.562(11) . ?
N1B C5B 1.342(10) . ?
N1B C2B 1.382(10) . ?
N1B B1B 1.592(10) . ?
C12A C7A 1.369(10) . ?
C12A C11A 1.378(11) . ?
C12A H12A 0.9500 . ?
C12B C11B 1.359(11) . ?
C12B C7B 1.375(10) . ?
C12B H12B 0.9500 . ?
C11A C10A 1.387(11) . ?
C11A H11A 0.9500 . ?
C11B C10B 1.355(13) . ?
C11B H11B 0.9500 . ?
C10A C9A 1.355(10) . ?
C10A H10A 0.9500 . ?
C10B C9BB 1.390(12) . ?
C10B H10B 0.9500 . ?
C9A C8A 1.361(10) . ?
C9A H9A 0.9500 . ?
C9BB C8B 1.358(11) . ?
C9BB H9B 0.9500 . ?
C8A C7A 1.357(11) . ?
C8A H8A 0.9500 . ?
C8B C7B 1.334(11) . ?
C8B H8B 0.9500 . ?
C5A C4A 1.383(10) . ?
C5A H5A 0.9500 . ?
C5B C4B 1.417(10) . ?
C5B H5B 0.9500 . ?
C4A C3A 1.350(11) . ?
C4A H4A 0.9500 . ?
C4B C3B 1.382(11) . ?
C4B H4B 0.9500 . ?
C3A C2A 1.427(10) . ?
C3A H3A 0.9500 . ?
C3B C2B 1.403(10) . ?
C3B H3B 0.9500 . ?
C2A C6A 1.432(11) . ?
C2B C6B 1.388(11) . ?
C6A H6A 0.9500 . ?
C6B H6B 0.9500 . ?
C13A C14A 1.387(10) . ?
C13A C18A 1.423(10) . ?
C13A B1A 1.598(11) . ?
C19B C24B 1.405(10) . ?
C19B C20B 1.420(10) . ?
C19B B1B 1.593(11) . ?
C14A C15A 1.368(10) . ?
C14A H14A 0.9500 . ?
C24B C23B 1.355(9) . ?
C24B H24B 0.9500 . ?
C15A C16A 1.390(11) . ?
C15A H15A 0.9500 . ?
C23B C22B 1.426(12) . ?
C23B H23B 0.9500 . ?
C16A C17A 1.397(10) . ?
C16A H16A 0.9500 . ?
C22B C21B 1.344(11) . ?
C22B H22B 0.9500 . ?
C17A C18A 1.387(9) . ?
C17A H17A 0.9500 . ?
C21B C20B 1.399(9) . ?
C21B H21B 0.9500 . ?
C18A C20A 1.452(10) . ?
C20B C18B 1.492(10) . ?
C20A C21A 1.394(10) . ?
C20A C19A 1.402(9) . ?
C18B C17B 1.372(10) . ?
C18B C13B 1.413(9) . ?
C21A C22A 1.368(9) . ?
C21A H21A 0.9500 . ?
C17B C16B 1.356(9) . ?
C17B H17B 0.9500 . ?
C22A C23A 1.371(10) . ?
C22A H22A 0.9500 . ?
C16B C15B 1.398(9) . ?
C16B H16B 0.9500 . ?
C23A C24A 1.377(11) . ?
C23A H23A 0.9500 . ?
C15B C14B 1.386(11) . ?
C15B H15B 0.9500 . ?
C24A C19A 1.391(9) . ?
C24A H24A 0.9500 . ?
C14B C13B 1.385(10) . ?
C14B H14B 0.9500 . ?
C19A B1A 1.600(12) . ?
C13B B1B 1.652(12) . ?

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
C2A N1A C5A 107.0(6) . . ?
C2A N1A B1A 113.1(7) . . ?
C5A N1A B1A 139.9(7) . . ?
C6A N2A C7A 121.0(7) . . ?
C6A N2A B1A 112.4(6) . . ?
C7A N2A B1A 126.6(6) . . ?
C6B N2B C7B 121.8(7) . . ?
C6B N2B B1B 112.5(7) . . ?
C7B N2B B1B 125.4(6) . . ?
C5B N1B C2B 109.8(7) . . ?
C5B N1B B1B 141.1(7) . . ?
C2B N1B B1B 108.9(7) . . ?
C7A C12A C11A 120.1(8) . . ?
C7A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C11B C12B C7B 120.3(10) . . ?
C11B C12B H12B 119.8 . . ?
C7B C12B H12B 119.8 . . ?
C12A C11A C10A 119.4(7) . . ?
C12A C11A H11A 120.3 . . ?
C10A C11A H11A 120.3 . . ?
C10B C11B C12B 120.5(9) . . ?
C10B C11B H11B 119.7 . . ?
C12B C11B H11B 119.7 . . ?
C9A C10A C11A 118.3(7) . . ?
C9A C10A H10A 120.8 . . ?
C11A C10A H10A 120.8 . . ?
C11B C10B C9BB 119.3(9) . . ?
C11B C10B H10B 120.4 . . ?
C9BB C10B H10B 120.4 . . ?
C10A C9A C8A 122.8(9) . . ?
C10A C9A H9A 118.6 . . ?
C8A C9A H9A 118.6 . . ?
C8B C9BB C10B 118.6(10) . . ?
C8B C9BB H9B 120.7 . . ?
C10B C9BB H9B 120.7 . . ?
C7A C8A C9A 118.6(7) . . ?
C7A C8A H8A 120.7 . . ?
C9A C8A H8A 120.7 . . ?
C7B C8B C9BB 122.5(8) . . ?
C7B C8B H8B 118.7 . . ?
C9BB C8B H8B 118.7 . . ?
C8A C7A C12A 120.7(7) . . ?
C8A C7A N2A 120.8(7) . . ?
C12A C7A N2A 118.5(8) . . ?
C8B C7B C12B 118.7(8) . . ?
C8B C7B N2B 122.4(7) . . ?
C12B C7B N2B 118.9(9) . . ?
N1A C5A C4A 109.6(7) . . ?
N1A C5A H5A 125.2 . . ?
C4A C5A H5A 125.2 . . ?
N1B C5B C4B 107.7(8) . . ?
N1B C5B H5B 126.2 . . ?
C4B C5B H5B 126.2 . . ?
C3A C4A C5A 108.3(8) . . ?
C3A C4A H4A 125.9 . . ?
C5A C4A H4A 125.9 . . ?
C3B C4B C5B 107.8(7) . . ?
C3B C4B H4B 126.1 . . ?
C5B C4B H4B 126.1 . . ?
C4A C3A C2A 106.3(7) . . ?
C4A C3A H3A 126.8 . . ?
C2A C3A H3A 126.8 . . ?
C4B C3B C2B 107.1(7) . . ?
C4B C3B H3B 126.5 . . ?
C2B C3B H3B 126.5 . . ?
N1A C2A C3A 108.7(7) . . ?
N1A C2A C6A 107.9(7) . . ?
C3A C2A C6A 143.4(8) . . ?
N1B C2B C6B 110.2(7) . . ?
N1B C2B C3B 107.7(7) . . ?
C6B C2B C3B 142.0(9) . . ?
N2A C6A C2A 112.1(8) . . ?
N2A C6A H6A 123.9 . . ?
C2A C6A H6A 123.9 . . ?
N2B C6B C2B 112.0(8) . . ?
N2B C6B H6B 124.0 . . ?
C2B C6B H6B 124.0 . . ?
C14A C13A C18A 118.0(6) . . ?
C14A C13A B1A 133.7(7) . . ?
C18A C13A B1A 108.2(6) . . ?
C24B C19B C20B 118.2(7) . . ?
C24B C19B B1B 131.7(7) . . ?
C20B C19B B1B 110.2(7) . . ?
C15A C14A C13A 122.3(8) . . ?
C15A C14A H14A 118.8 . . ?
C13A C14A H14A 118.8 . . ?
C23B C24B C19B 119.3(8) . . ?
C23B C24B H24B 120.4 . . ?
C19B C24B H24B 120.4 . . ?
C14A C15A C16A 118.7(7) . . ?
C14A C15A H15A 120.6 . . ?
C16A C15A H15A 120.6 . . ?
C24B C23B C22B 121.9(8) . . ?
C24B C23B H23B 119.0 . . ?
C22B C23B H23B 119.0 . . ?
C15A C16A C17A 121.9(7) . . ?
C15A C16A H16A 119.1 . . ?
C17A C16A H16A 119.1 . . ?
C21B C22B C23B 119.9(7) . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C18A C17A C16A 118.3(7) . . ?
C18A C17A H17A 120.9 . . ?
C16A C17A H17A 120.9 . . ?
C22B C21B C20B 119.3(8) . . ?
C22B C21B H21B 120.4 . . ?
C20B C21B H21B 120.4 . . ?
C17A C18A C13A 120.8(6) . . ?
C17A C18A C20A 128.7(7) . . ?
C13A C18A C20A 110.5(6) . . ?
C21B C20B C19B 121.4(7) . . ?
C21B C20B C18B 127.9(7) . . ?
C19B C20B C18B 110.7(6) . . ?
C21A C20A C19A 120.0(7) . . ?
C21A C20A C18A 128.5(6) . . ?
C19A C20A C18A 111.4(7) . . ?
C17B C18B C13B 122.1(7) . . ?
C17B C18B C20B 127.7(7) . . ?
C13B C18B C20B 110.0(7) . . ?
C22A C21A C20A 119.4(7) . . ?
C22A C21A H21A 120.3 . . ?
C20A C21A H21A 120.3 . . ?
C16B C17B C18B 119.2(7) . . ?
C16B C17B H17B 120.4 . . ?
C18B C17B H17B 120.4 . . ?
C21A C22A C23A 120.5(8) . . ?
C21A C22A H22A 119.7 . . ?
C23A C22A H22A 119.7 . . ?
C17B C16B C15B 120.7(7) . . ?
C17B C16B H16B 119.6 . . ?
C15B C16B H16B 119.6 . . ?
C22A C23A C24A 121.5(8) . . ?
C22A C23A H23A 119.3 . . ?
C24A C23A H23A 119.3 . . ?
C14B C15B C16B 120.0(7) . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C23A C24A C19A 119.0(7) . . ?
C23A C24A H24A 120.5 . . ?
C19A C24A H24A 120.5 . . ?
C13B C14B C15B 120.2(7) . . ?
C13B C14B H14B 119.9 . . ?
C15B C14B H14B 119.9 . . ?
C24A C19A C20A 119.5(7) . . ?
C24A C19A B1A 131.9(7) . . ?
C20A C19A B1A 108.5(6) . . ?
C14B C13B C18B 117.6(7) . . ?
C14B C13B B1B 133.3(7) . . ?
C18B C13B B1B 109.1(6) . . ?
N2B B1B N1B 96.5(6) . . ?
N2B B1B C19B 117.8(8) . . ?
N1B B1B C19B 113.8(6) . . ?
N2B B1B C13B 117.8(6) . . ?
N1B B1B C13B 112.1(7) . . ?
C19B B1B C13B 99.6(6) . . ?
N1A B1A C13A 116.2(6) . . ?
N1A B1A C19A 114.9(7) . . ?
C13A B1A C19A 100.7(6) . . ?
N1A B1A N2A 94.3(6) . . ?
C13A B1A N2A 115.9(7) . . ?
C19A B1A N2A 115.7(6) . . ?

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
C7A C12A C11A C10A -1.3(11) . . . . ?
C7B C12B C11B C10B 1.7(13) . . . . ?
C12A C11A C10A C9A 4.3(11) . . . . ?
C12B C11B C10B C9BB -2.2(14) . . . . ?
C11A C10A C9A C8A -4.0(11) . . . . ?
C11B C10B C9BB C8B 1.2(13) . . . . ?
C10A C9A C8A C7A 0.5(11) . . . . ?
C10B C9BB C8B C7B 0.4(13) . . . . ?
C9A C8A C7A C12A 2.6(11) . . . . ?
C9A C8A C7A N2A -179.2(6) . . . . ?
C11A C12A C7A C8A -2.2(11) . . . . ?
C11A C12A C7A N2A 179.5(6) . . . . ?
C6A N2A C7A C8A 19.3(10) . . . . ?
B1A N2A C7A C8A -158.5(7) . . . . ?
C6A N2A C7A C12A -162.5(7) . . . . ?
B1A N2A C7A C12A 19.7(10) . . . . ?
C9BB C8B C7B C12B -1.0(12) . . . . ?
C9BB C8B C7B N2B -179.9(7) . . . . ?
C11B C12B C7B C8B 0.0(12) . . . . ?
C11B C12B C7B N2B 178.9(7) . . . . ?
C6B N2B C7B C8B -22.6(11) . . . . ?
B1B N2B C7B C8B 150.1(8) . . . . ?
C6B N2B C7B C12B 158.5(7) . . . . ?
B1B N2B C7B C12B -28.8(11) . . . . ?
C2A N1A C5A C4A 0.0(9) . . . . ?
B1A N1A C5A C4A -177.6(9) . . . . ?
C2B N1B C5B C4B -1.3(9) . . . . ?
B1B N1B C5B C4B -174.3(9) . . . . ?
N1A C5A C4A C3A 1.2(10) . . . . ?
N1B C5B C4B C3B 1.1(9) . . . . ?
C5A C4A C3A C2A -1.8(10) . . . . ?
C5B C4B C3B C2B -0.5(9) . . . . ?
C5A N1A C2A C3A -1.1(9) . . . . ?
B1A N1A C2A C3A 177.2(6) . . . . ?
C5A N1A C2A C6A 177.7(6) . . . . ?
B1A N1A C2A C6A -4.0(9) . . . . ?
C4A C3A C2A N1A 1.8(10) . . . . ?
C4A C3A C2A C6A -176.3(10) . . . . ?
C5B N1B C2B C6B -175.8(7) . . . . ?
B1B N1B C2B C6B -0.5(10) . . . . ?
C5B N1B C2B C3B 1.0(10) . . . . ?
B1B N1B C2B C3B 176.3(6) . . . . ?
C4B C3B C2B N1B -0.2(9) . . . . ?
C4B C3B C2B C6B 174.9(11) . . . . ?
C7A N2A C6A C2A -176.0(6) . . . . ?
B1A N2A C6A C2A 2.1(9) . . . . ?
N1A C2A C6A N2A 1.1(9) . . . . ?
C3A C2A C6A N2A 179.2(10) . . . . ?
C7B N2B C6B C2B 172.8(7) . . . . ?
B1B N2B C6B C2B -0.7(9) . . . . ?
N1B C2B C6B N2B 0.8(10) . . . . ?
C3B C2B C6B N2B -174.3(10) . . . . ?
C18A C13A C14A C15A 0.2(11) . . . . ?
B1A C13A C14A C15A 176.6(8) . . . . ?
C20B C19B C24B C23B 2.4(11) . . . . ?
B1B C19B C24B C23B -177.8(7) . . . . ?
C13A C14A C15A C16A -0.5(12) . . . . ?
C19B C24B C23B C22B 0.2(12) . . . . ?
C14A C15A C16A C17A -0.1(12) . . . . ?
C24B C23B C22B C21B -1.7(13) . . . . ?
C15A C16A C17A C18A 0.9(11) . . . . ?
C23B C22B C21B C20B 0.4(12) . . . . ?
C16A C17A C18A C13A -1.2(10) . . . . ?
C16A C17A C18A C20A 177.3(7) . . . . ?
C14A C13A C18A C17A 0.6(11) . . . . ?
B1A C13A C18A C17A -176.6(6) . . . . ?
C14A C13A C18A C20A -178.1(6) . . . . ?
B1A C13A C18A C20A 4.7(8) . . . . ?
C22B C21B C20B C19B 2.2(11) . . . . ?
C22B C21B C20B C18B 179.6(7) . . . . ?
C24B C19B C20B C21B -3.6(11) . . . . ?
B1B C19B C20B C21B 176.5(7) . . . . ?
C24B C19B C20B C18B 178.5(7) . . . . ?
B1B C19B C20B C18B -1.3(9) . . . . ?
C17A C18A C20A C21A 0.4(12) . . . . ?
C13A C18A C20A C21A 179.1(7) . . . . ?
C17A C18A C20A C19A -178.1(7) . . . . ?
C13A C18A C20A C19A 0.5(8) . . . . ?
C21B C20B C18B C17B 3.5(13) . . . . ?
C19B C20B C18B C17B -178.9(8) . . . . ?
C21B C20B C18B C13B 179.3(7) . . . . ?
C19B C20B C18B C13B -3.0(9) . . . . ?
C19A C20A C21A C22A 2.9(11) . . . . ?
C18A C20A C21A C22A -175.5(7) . . . . ?
C13B C18B C17B C16B -0.3(12) . . . . ?
C20B C18B C17B C16B 175.0(7) . . . . ?
C20A C21A C22A C23A -1.2(11) . . . . ?
C18B C17B C16B C15B -1.0(12) . . . . ?
C21A C22A C23A C24A -1.6(12) . . . . ?
C17B C16B C15B C14B 3.6(12) . . . . ?
C22A C23A C24A C19A 2.7(12) . . . . ?
C16B C15B C14B C13B -4.7(12) . . . . ?
C23A C24A C19A C20A -0.8(11) . . . . ?
C23A C24A C19A B1A -178.0(8) . . . . ?
C21A C20A C19A C24A -1.9(11) . . . . ?
C18A C20A C19A C24A 176.8(6) . . . . ?
C21A C20A C19A B1A 175.9(7) . . . . ?
C18A C20A C19A B1A -5.5(8) . . . . ?
C15B C14B C13B C18B 3.3(11) . . . . ?
C15B C14B C13B B1B 179.7(8) . . . . ?
C17B C18B C13B C14B -0.8(11) . . . . ?
C20B C18B C13B C14B -176.9(7) . . . . ?
C17B C18B C13B B1B -178.0(7) . . . . ?
C20B C18B C13B B1B 5.9(8) . . . . ?
C6B N2B B1B N1B 0.4(8) . . . . ?
C7B N2B B1B N1B -172.9(6) . . . . ?
C6B N2B B1B C19B 121.7(7) . . . . ?
C7B N2B B1B C19B -51.6(10) . . . . ?
C6B N2B B1B C13B -118.8(7) . . . . ?
C7B N2B B1B C13B 67.9(10) . . . . ?
C5B N1B B1B N2B 173.1(9) . . . . ?
C2B N1B B1B N2B 0.1(8) . . . . ?
C5B N1B B1B C19B 48.8(14) . . . . ?
C2B N1B B1B C19B -124.2(8) . . . . ?
C5B N1B B1B C13B -63.4(12) . . . . ?
C2B N1B B1B C13B 123.6(7) . . . . ?
C24B C19B B1B N2B -46.8(11) . . . . ?
C20B C19B B1B N2B 133.0(7) . . . . ?
C24B C19B B1B N1B 65.1(12) . . . . ?
C20B C19B B1B N1B -115.1(8) . . . . ?
C24B C19B B1B C13B -175.5(8) . . . . ?
C20B C19B B1B C13B 4.4(8) . . . . ?
C14B C13B B1B N2B 48.6(12) . . . . ?
C18B C13B B1B N2B -134.8(7) . . . . ?
C14B C13B B1B N1B -62.0(11) . . . . ?
C18B C13B B1B N1B 114.6(7) . . . . ?
C14B C13B B1B C19B 177.2(8) . . . . ?
C18B C13B B1B C19B -6.2(8) . . . . ?
C2A N1A B1A C13A 126.3(8) . . . . ?
C5A N1A B1A C13A -56.2(14) . . . . ?
C2A N1A B1A C19A -116.4(8) . . . . ?
C5A N1A B1A C19A 61.1(12) . . . . ?
C2A N1A B1A N2A 4.6(8) . . . . ?
C5A N1A B1A N2A -177.9(9) . . . . ?
C14A C13A B1A N1A -59.0(12) . . . . ?
C18A C13A B1A N1A 117.6(8) . . . . ?
C14A C13A B1A C19A 176.1(8) . . . . ?
C18A C13A B1A C19A -7.3(8) . . . . ?
C14A C13A B1A N2A 50.4(11) . . . . ?
C18A C13A B1A N2A -132.9(7) . . . . ?
C24A C19A B1A N1A 59.2(11) . . . . ?
C20A C19A B1A N1A -118.1(7) . . . . ?
C24A C19A B1A C13A -175.0(8) . . . . ?
C20A C19A B1A C13A 7.6(8) . . . . ?
C24A C19A B1A N2A -49.2(11) . . . . ?
C20A C19A B1A N2A 133.4(7) . . . . ?
C6A N2A B1A N1A -3.9(8) . . . . ?
C7A N2A B1A N1A 174.1(6) . . . . ?
C6A N2A B1A C13A -125.9(7) . . . . ?
C7A N2A B1A C13A 52.1(10) . . . . ?
C6A N2A B1A C19A 116.5(7) . . . . ?
C7A N2A B1A C19A -65.6(10) . . . . ?

_refine_diff_density_max         0.350
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.092





# start Validation Reply Form
_vrf_RINTA01_6                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The crystal size, poorer quality and diffracting power
gave rise to low quality data. Nevertheless, the structure refined to 
convergence and all results were consistent with the model in 
this report.
;
_vrf_PLAT020_6                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.319 Report
RESPONSE: The crystal size, poorer quality and diffracting power
gave rise to low quality data. Nevertheless, the structure refined to 
convergence and all results were consistent with the model in 
this report.
;
_vrf_PLAT029_6                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.920 Why?  
RESPONSE: The crystal size, poorer quality and diffracting power
gave rise to low quality data. Nevertheless, the structure refined to 
convergence and all results were consistent with the model in 
this report.
;
_vrf_PLAT026_6                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        30% Check 
RESPONSE: The crystal size, poorer quality and diffracting power
gave rise to low number os reflections and, consequently, low quality data. 
Nevertheless, the structure refined to convergence and all results were 
consistent with the model in this report.
;
_vrf_PLAT340_6                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01139 Ang.  
RESPONSE:  Crystals diffracted weakly. Multiple attempts were made to grow 
better diffracting crystals. All results were consistent with the model in 
this report.
;
_vrf_PLAT911_6                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        445 Report
RESPONSE: Missing cusp of data due to rotation about one axis.
;
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2073570'
loop_
_audit_author_name
_audit_author_address
'Clara S. B. Gomes'
;LAQV REQUIMTE, FCT, Universidade NOVA de Lisboa
Portugal
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C40 H12 B2 F20 N4, 2(C4 H10 O)'
_chemical_formula_sum            'C48 H32 B2 F20 N4 O2'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         1098.39

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'
O O 0.0106 0.0060 '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'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   8.9402(4)
_cell_length_b                   10.6602(5)
_cell_length_c                   12.8486(6)
_cell_angle_alpha                105.370(2)
_cell_angle_beta                 97.060(2)
_cell_angle_gamma                95.9220(10)
_cell_volume                     1159.93(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5179
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      25.74
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             554
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.152
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14831
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.634
_diffrn_reflns_theta_max         26.195
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4625
_reflns_number_gt                3567
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR2011
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  enCIFer
_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)+(0.0426P)²+0.1262P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4625
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F -0.10754(9) 0.22874(9) 0.25565(8) 0.0310(2) Uani 1 1 d . . . . .
F2 F -0.22261(10) 0.44875(10) 0.32677(8) 0.0366(3) Uani 1 1 d . . . . .
F3 F -0.03737(11) 0.67718(9) 0.43715(8) 0.0388(3) Uani 1 1 d . . . . .
F4 F 0.26766(11) 0.67744(9) 0.47450(8) 0.0393(3) Uani 1 1 d . . . . .
F5 F 0.38766(9) 0.45695(9) 0.40036(8) 0.0330(2) Uani 1 1 d . . . . .
F6 F 0.32145(10) 0.39401(9) 0.16491(8) 0.0298(2) Uani 1 1 d . . . . .
F7 F 0.53923(10) 0.37702(10) 0.04235(9) 0.0393(3) Uani 1 1 d . . . . .
F9 F 0.65725(11) -0.00536(10) 0.13096(10) 0.0443(3) Uani 1 1 d . . . . .
F8 F 0.70837(11) 0.17713(11) 0.02122(9) 0.0476(3) Uani 1 1 d . . . . .
F10 F 0.43966(10) 0.00858(9) 0.25497(8) 0.0337(2) Uani 1 1 d . . . . .
N1 N 0.27140(14) 0.15931(12) 0.39543(11) 0.0231(3) Uani 1 1 d . . . . .
N2 N 0.11210(13) 0.07086(11) 0.22534(10) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.18221(17) 0.04367(15) 0.39198(13) 0.0246(4) Uani 1 1 d . . . . .
C3 C 0.2236(2) 0.01023(17) 0.48844(14) 0.0327(4) Uani 1 1 d . . . . .
H3 H 0.1810 -0.0641 0.5080 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3394(2) 0.10778(17) 0.54983(14) 0.0355(4) Uani 1 1 d . . . . .
H4 H 0.3919 0.1121 0.6199 0.043 Uiso 1 1 calc R U . . .
C5 C 0.36585(18) 0.19854(17) 0.49125(14) 0.0298(4) Uani 1 1 d . . . . .
H5 H 0.4389 0.2757 0.5152 0.036 Uiso 1 1 calc R U . . .
C6 C 0.09178(17) -0.00557(15) 0.28980(13) 0.0230(3) Uani 1 1 d . . . . .
H6 H 0.0231 -0.0853 0.2687 0.028 Uiso 1 1 calc R U . . .
C7 C 0.05278(15) 0.03435(14) 0.11224(12) 0.0177(3) Uani 1 1 d . . . . .
C8 C -0.00219(15) -0.09558(14) 0.05469(12) 0.0193(3) Uani 1 1 d . . . . .
H8 H -0.0038 -0.1617 0.0919 0.023 Uiso 1 1 calc R U . . .
C9 C 0.05435(15) 0.12905(14) 0.05582(12) 0.0194(3) Uani 1 1 d . . . . .
H9 H 0.0920 0.2181 0.0941 0.023 Uiso 1 1 calc R U . . .
C10 C 0.14801(16) 0.33187(14) 0.32101(12) 0.0204(3) Uani 1 1 d . . . . .
C11 C 0.23519(17) 0.45102(15) 0.37917(13) 0.0238(3) Uani 1 1 d . . . . .
C12 C 0.17644(18) 0.56576(15) 0.41763(13) 0.0267(4) Uani 1 1 d . . . . .
C13 C 0.02151(19) 0.56640(15) 0.39847(13) 0.0272(4) Uani 1 1 d . . . . .
C14 C -0.07062(17) 0.45168(16) 0.34294(13) 0.0256(4) Uani 1 1 d . . . . .
C15 C -0.00743(16) 0.33766(15) 0.30655(13) 0.0222(3) Uani 1 1 d . . . . .
C16 C 0.37045(15) 0.20425(14) 0.21980(12) 0.0207(3) Uani 1 1 d . . . . .
C17 C 0.40366(16) 0.29356(15) 0.16224(13) 0.0226(3) Uani 1 1 d . . . . .
C18 C 0.51485(17) 0.28703(16) 0.09646(14) 0.0271(4) Uani 1 1 d . . . . .
C19 C 0.60074(17) 0.18601(17) 0.08588(14) 0.0309(4) Uani 1 1 d . . . . .
C20 C 0.57417(17) 0.09412(16) 0.14102(14) 0.0294(4) Uani 1 1 d . . . . .
C21 C 0.46184(16) 0.10451(15) 0.20558(14) 0.0245(4) Uani 1 1 d . . . . .
B1 B 0.22996(19) 0.20002(17) 0.28904(15) 0.0210(4) Uani 1 1 d . . . . .
O1 O 0.98799(11) 0.67794(10) 0.18995(9) 0.0259(3) Uani 1 1 d . . . . .
C22 C 0.7234(2) 0.68260(19) 0.19194(16) 0.0396(5) Uani 1 1 d . . . . .
H22A H 0.7411 0.6875 0.2698 0.059 Uiso 1 1 calc R U . . .
H22B H 0.6217 0.6350 0.1590 0.059 Uiso 1 1 calc R U . . .
H22C H 0.7308 0.7716 0.1835 0.059 Uiso 1 1 calc R U . . .
C23 C 0.84061(18) 0.61176(16) 0.13612(14) 0.0309(4) Uani 1 1 d . . . . .
H23A H 0.8291 0.5197 0.1396 0.037 Uiso 1 1 calc R U . . .
H23B H 0.8273 0.6110 0.0583 0.037 Uiso 1 1 calc R U . . .
C24 C 1.10672(18) 0.61618(16) 0.14246(15) 0.0321(4) Uani 1 1 d . . . . .
H24A H 1.0931 0.6085 0.0633 0.039 Uiso 1 1 calc R U . . .
H24B H 1.1036 0.5267 0.1516 0.039 Uiso 1 1 calc R U . . .
C25 C 1.25732(19) 0.69682(18) 0.19744(17) 0.0389(5) Uani 1 1 d . . . . .
H25A H 1.2619 0.7837 0.1847 0.058 Uiso 1 1 calc R U . . .
H25B H 1.3398 0.6526 0.1674 0.058 Uiso 1 1 calc R U . . .
H25C H 1.2685 0.7068 0.2762 0.058 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 C15 1.3476(17) . ?
F2 C14 1.3450(17) . ?
F3 C13 1.3417(18) . ?
F4 C12 1.3447(17) . ?
F5 C11 1.3483(17) . ?
F6 C17 1.3554(17) . ?
F7 C18 1.3411(18) . ?
F9 C20 1.3441(18) . ?
F8 C19 1.3411(19) . ?
F10 C21 1.3495(18) . ?
N1 C5 1.343(2) . ?
N1 C2 1.385(2) . ?
N1 B1 1.555(2) . ?
N2 C6 1.3218(19) . ?
N2 C7 1.4186(19) . ?
N2 B1 1.602(2) . ?
C2 C6 1.392(2) . ?
C2 C3 1.396(2) . ?
C3 C4 1.385(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.390(2) . ?
C7 C8 1.391(2) . ?
C8 C9 1.377(2) 2 ?
C8 H8 0.9500 . ?
C9 C8 1.377(2) 2 ?
C9 H9 0.9500 . ?
C10 C11 1.389(2) . ?
C10 C15 1.389(2) . ?
C10 B1 1.631(2) . ?
C11 C12 1.376(2) . ?
C12 C13 1.378(2) . ?
C13 C14 1.367(2) . ?
C14 C15 1.386(2) . ?
C16 C17 1.382(2) . ?
C16 C21 1.394(2) . ?
C16 B1 1.630(2) . ?
C17 C18 1.377(2) . ?
C18 C19 1.374(2) . ?
C19 C20 1.371(2) . ?
C20 C21 1.374(2) . ?
O1 C24 1.4223(19) . ?
O1 C23 1.4275(19) . ?
C22 C23 1.498(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.502(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C5 N1 C2 107.83(13) . . ?
C5 N1 B1 141.27(14) . . ?
C2 N1 B1 110.90(12) . . ?
C6 N2 C7 124.01(12) . . ?
C6 N2 B1 110.32(12) . . ?
C7 N2 B1 125.20(12) . . ?
N1 C2 C6 109.25(13) . . ?
N1 C2 C3 109.07(14) . . ?
C6 C2 C3 141.32(15) . . ?
C4 C3 C2 105.84(15) . . ?
C4 C3 H3 127.1 . . ?
C2 C3 H3 127.1 . . ?
C3 C4 C5 108.32(15) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
N1 C5 C4 108.93(15) . . ?
N1 C5 H5 125.5 . . ?
C4 C5 H5 125.5 . . ?
N2 C6 C2 112.55(13) . . ?
N2 C6 H6 123.7 . . ?
C2 C6 H6 123.7 . . ?
C9 C7 C8 118.64(13) . . ?
C9 C7 N2 119.74(13) . . ?
C8 C7 N2 121.58(13) . . ?
C9 C8 C7 120.42(13) 2 . ?
C9 C8 H8 119.8 2 . ?
C7 C8 H8 119.8 . . ?
C8 C9 C7 120.94(13) 2 . ?
C8 C9 H9 119.5 2 . ?
C7 C9 H9 119.5 . . ?
C11 C10 C15 113.55(14) . . ?
C11 C10 B1 119.49(13) . . ?
C15 C10 B1 126.58(13) . . ?
F5 C11 C12 116.74(13) . . ?
F5 C11 C10 118.97(13) . . ?
C12 C11 C10 124.29(14) . . ?
F4 C12 C11 121.10(14) . . ?
F4 C12 C13 119.29(14) . . ?
C11 C12 C13 119.61(14) . . ?
F3 C13 C14 120.94(14) . . ?
F3 C13 C12 120.16(14) . . ?
C14 C13 C12 118.87(14) . . ?
F2 C14 C13 119.96(14) . . ?
F2 C14 C15 120.13(14) . . ?
C13 C14 C15 119.88(14) . . ?
F1 C15 C14 115.58(13) . . ?
F1 C15 C10 120.64(13) . . ?
C14 C15 C10 123.77(14) . . ?
C17 C16 C21 113.34(14) . . ?
C17 C16 B1 126.16(13) . . ?
C21 C16 B1 120.23(13) . . ?
F6 C17 C18 115.01(14) . . ?
F6 C17 C16 120.41(13) . . ?
C18 C17 C16 124.54(14) . . ?
F7 C18 C19 119.88(14) . . ?
F7 C18 C17 120.96(14) . . ?
C19 C18 C17 119.16(15) . . ?
F8 C19 C20 120.59(15) . . ?
F8 C19 C18 120.04(15) . . ?
C20 C19 C18 119.37(15) . . ?
F9 C20 C19 119.84(15) . . ?
F9 C20 C21 120.73(15) . . ?
C19 C20 C21 119.42(15) . . ?
F10 C21 C20 116.02(13) . . ?
F10 C21 C16 119.79(14) . . ?
C20 C21 C16 124.17(15) . . ?
N1 B1 N2 96.62(11) . . ?
N1 B1 C16 113.37(12) . . ?
N2 B1 C16 107.33(12) . . ?
N1 B1 C10 107.53(13) . . ?
N2 B1 C10 112.88(12) . . ?
C16 B1 C10 117.27(13) . . ?
C24 O1 C23 112.22(12) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 C22 108.48(14) . . ?
O1 C23 H23A 110.0 . . ?
C22 C23 H23A 110.0 . . ?
O1 C23 H23B 110.0 . . ?
C22 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
O1 C24 C25 109.14(14) . . ?
O1 C24 H24A 109.9 . . ?
C25 C24 H24A 109.9 . . ?
O1 C24 H24B 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
C5 N1 C2 C6 -175.04(13) . . . . ?
B1 N1 C2 C6 4.92(17) . . . . ?
C5 N1 C2 C3 -0.33(18) . . . . ?
B1 N1 C2 C3 179.63(13) . . . . ?
N1 C2 C3 C4 -0.09(19) . . . . ?
C6 C2 C3 C4 171.9(2) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C2 N1 C5 C4 0.62(18) . . . . ?
B1 N1 C5 C4 -179.32(18) . . . . ?
C3 C4 C5 N1 -0.7(2) . . . . ?
C7 N2 C6 C2 169.78(13) . . . . ?
B1 N2 C6 C2 -2.68(17) . . . . ?
N1 C2 C6 N2 -1.35(18) . . . . ?
C3 C2 C6 N2 -173.3(2) . . . . ?
C6 N2 C7 C9 167.56(14) . . . . ?
B1 N2 C7 C9 -21.1(2) . . . . ?
C6 N2 C7 C8 -14.9(2) . . . . ?
B1 N2 C7 C8 156.42(13) . . . . ?
C9 C7 C8 C9 -0.2(2) . . . 2 ?
N2 C7 C8 C9 -177.77(12) . . . 2 ?
C8 C7 C9 C8 0.2(2) . . . 2 ?
N2 C7 C9 C8 177.82(12) . . . 2 ?
C15 C10 C11 F5 178.62(13) . . . . ?
B1 C10 C11 F5 5.2(2) . . . . ?
C15 C10 C11 C12 -1.3(2) . . . . ?
B1 C10 C11 C12 -174.72(15) . . . . ?
F5 C11 C12 F4 -0.7(2) . . . . ?
C10 C11 C12 F4 179.26(14) . . . . ?
F5 C11 C12 C13 179.84(14) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
F4 C12 C13 F3 -0.6(2) . . . . ?
C11 C12 C13 F3 178.89(15) . . . . ?
F4 C12 C13 C14 -178.40(14) . . . . ?
C11 C12 C13 C14 1.1(2) . . . . ?
F3 C13 C14 F2 -0.2(2) . . . . ?
C12 C13 C14 F2 177.54(14) . . . . ?
F3 C13 C14 C15 -178.12(14) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
F2 C14 C15 F1 0.1(2) . . . . ?
C13 C14 C15 F1 178.02(14) . . . . ?
F2 C14 C15 C10 -179.25(14) . . . . ?
C13 C14 C15 C10 -1.4(2) . . . . ?
C11 C10 C15 F1 -177.25(13) . . . . ?
B1 C10 C15 F1 -4.4(2) . . . . ?
C11 C10 C15 C14 2.1(2) . . . . ?
B1 C10 C15 C14 174.95(15) . . . . ?
C21 C16 C17 F6 177.92(12) . . . . ?
B1 C16 C17 F6 3.9(2) . . . . ?
C21 C16 C17 C18 0.2(2) . . . . ?
B1 C16 C17 C18 -173.75(15) . . . . ?
F6 C17 C18 F7 1.6(2) . . . . ?
C16 C17 C18 F7 179.36(14) . . . . ?
F6 C17 C18 C19 -177.94(14) . . . . ?
C16 C17 C18 C19 -0.1(2) . . . . ?
F7 C18 C19 F8 -0.3(2) . . . . ?
C17 C18 C19 F8 179.24(14) . . . . ?
F7 C18 C19 C20 -179.59(14) . . . . ?
C17 C18 C19 C20 -0.1(2) . . . . ?
F8 C19 C20 F9 0.5(2) . . . . ?
C18 C19 C20 F9 179.79(15) . . . . ?
F8 C19 C20 C21 -179.13(15) . . . . ?
C18 C19 C20 C21 0.2(2) . . . . ?
F9 C20 C21 F10 -1.3(2) . . . . ?
C19 C20 C21 F10 178.31(14) . . . . ?
F9 C20 C21 C16 -179.69(14) . . . . ?
C19 C20 C21 C16 -0.1(2) . . . . ?
C17 C16 C21 F10 -178.46(13) . . . . ?
B1 C16 C21 F10 -4.1(2) . . . . ?
C17 C16 C21 C20 -0.1(2) . . . . ?
B1 C16 C21 C20 174.27(15) . . . . ?
C5 N1 B1 N2 174.18(19) . . . . ?
C2 N1 B1 N2 -5.76(15) . . . . ?
C5 N1 B1 C16 62.0(3) . . . . ?
C2 N1 B1 C16 -117.90(14) . . . . ?
C5 N1 B1 C10 -69.3(2) . . . . ?
C2 N1 B1 C10 110.80(13) . . . . ?
C6 N2 B1 N1 4.98(15) . . . . ?
C7 N2 B1 N1 -167.38(12) . . . . ?
C6 N2 B1 C16 122.02(13) . . . . ?
C7 N2 B1 C16 -50.34(17) . . . . ?
C6 N2 B1 C10 -107.24(14) . . . . ?
C7 N2 B1 C10 80.40(17) . . . . ?
C17 C16 B1 N1 -143.51(15) . . . . ?
C21 C16 B1 N1 42.90(19) . . . . ?
C17 C16 B1 N2 111.04(16) . . . . ?
C21 C16 B1 N2 -62.55(17) . . . . ?
C17 C16 B1 C10 -17.2(2) . . . . ?
C21 C16 B1 C10 169.19(13) . . . . ?
C11 C10 B1 N1 72.92(17) . . . . ?
C15 C10 B1 N1 -99.54(17) . . . . ?
C11 C10 B1 N2 178.27(13) . . . . ?
C15 C10 B1 N2 5.8(2) . . . . ?
C11 C10 B1 C16 -56.19(19) . . . . ?
C15 C10 B1 C16 131.35(16) . . . . ?
C24 O1 C23 C22 179.51(14) . . . . ?
C23 O1 C24 C25 175.64(14) . . . . ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.045




