# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

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

data_c
_database_code_depnum_ccdc_archive 'CCDC 2194930'
loop_
_audit_author_name
_audit_author_address
'Weidong Zhang'
;Qinghai University
China
;
_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2023-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H19 N S'
_chemical_formula_weight         365.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   19.024(12)
_cell_length_b                   6.265(4)
_cell_length_c                   17.503(13)
_cell_angle_alpha                90
_cell_angle_beta                 115.51(2)
_cell_angle_gamma                90
_cell_volume                     1883(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.181
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11447
_diffrn_reflns_av_unetI/netI     0.1295
_diffrn_reflns_av_R_equivalents  0.1274
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.328
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             3602
_reflns_number_gt                1820
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1310P)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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.210(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3602
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1791
_refine_ls_R_factor_gt           0.0854
_refine_ls_wR_factor_ref         0.2595
_refine_ls_wR_factor_gt          0.1853
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

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
S1 S 0.36401(7) 0.88357(19) 0.38230(8) 0.0563(5) Uani 1 1 d . . . . .
N1 N 0.28437(19) 0.4866(6) 0.3757(2) 0.0426(9) Uani 1 1 d . . . . .
C2 C 0.1484(2) 0.3687(7) 0.2856(3) 0.0428(11) Uani 1 1 d . . . . .
C3 C 0.3500(2) 0.5145(7) 0.4558(3) 0.0414(11) Uani 1 1 d . . . . .
C4 C 0.3416(2) 0.6934(7) 0.3004(3) 0.0466(11) Uani 1 1 d . . . . .
C5 C 0.1943(2) 0.4067(6) 0.4394(3) 0.0404(10) Uani 1 1 d . . . . .
C6 C 0.3725(3) 0.3650(7) 0.5206(3) 0.0478(11) Uani 1 1 d . . . . .
H6A H 0.344738 0.238438 0.513003 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4370(3) 0.4055(8) 0.5971(3) 0.0542(12) Uani 1 1 d . . . . .
H7A H 0.451716 0.305724 0.640602 0.065 Uiso 1 1 calc R U . . .
C8 C 0.1995(3) 0.6112(7) 0.4711(3) 0.0515(12) Uani 1 1 d . . . . .
H8A H 0.221715 0.719529 0.452443 0.062 Uiso 1 1 calc R U . . .
C9 C 0.3933(2) 0.7014(7) 0.4674(3) 0.0444(11) Uani 1 1 d . . . . .
C10 C 0.2198(2) 0.3487(6) 0.3697(3) 0.0411(11) Uani 1 1 d . . . . .
H10A H 0.237443 0.199969 0.377355 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3104(3) 0.3809(9) 0.1790(3) 0.0581(13) Uani 1 1 d . . . . .
H11A H 0.299880 0.276236 0.137874 0.070 Uiso 1 1 calc R U . . .
C12 C 0.3037(2) 0.5061(7) 0.3054(3) 0.0437(11) Uani 1 1 d . . . . .
C13 C 0.2899(3) 0.3476(7) 0.2447(3) 0.0492(12) Uani 1 1 d . . . . .
H13A H 0.266930 0.219445 0.248479 0.059 Uiso 1 1 calc R U . . .
C14 C 0.4790(3) 0.5917(8) 0.6091(3) 0.0582(13) Uani 1 1 d . . . . .
H14A H 0.521425 0.618068 0.660589 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3632(3) 0.7242(8) 0.2348(3) 0.0571(13) Uani 1 1 d . . . . .
H15A H 0.388663 0.848461 0.231896 0.068 Uiso 1 1 calc R U . . .
C16 C 0.4579(3) 0.7393(8) 0.5441(3) 0.0537(13) Uani 1 1 d . . . . .
H16A H 0.486861 0.863654 0.551496 0.064 Uiso 1 1 calc R U . . .
C17 C 0.1265(3) 0.5586(7) 0.2420(3) 0.0546(12) Uani 1 1 d . . . . .
H17A H 0.157921 0.678507 0.262072 0.065 Uiso 1 1 calc R U . . .
C18 C 0.1611(3) 0.2503(8) 0.4690(3) 0.0538(12) Uani 1 1 d . . . . .
H18A H 0.158137 0.111211 0.449278 0.065 Uiso 1 1 calc R U . . .
C19 C 0.1007(3) 0.1923(7) 0.2536(3) 0.0537(12) Uani 1 1 d . . . . .
H19A H 0.115061 0.062382 0.281790 0.064 Uiso 1 1 calc R U . . .
C20 C 0.1326(3) 0.2958(9) 0.5269(3) 0.0665(15) Uani 1 1 d . . . . .
H20A H 0.109191 0.188709 0.544693 0.080 Uiso 1 1 calc R U . . .
C21 C 0.0572(3) 0.5722(9) 0.1678(3) 0.0624(14) Uani 1 1 d . . . . .
H21A H 0.042405 0.701284 0.139001 0.075 Uiso 1 1 calc R U . . .
C22 C 0.3461(3) 0.5668(10) 0.1739(3) 0.0676(15) Uani 1 1 d . . . . .
H22A H 0.359083 0.587446 0.128909 0.081 Uiso 1 1 calc R U . . .
C23 C 0.1715(3) 0.6550(8) 0.5308(3) 0.0585(13) Uani 1 1 d . . . . .
H23A H 0.175551 0.792643 0.552191 0.070 Uiso 1 1 calc R U . . .
C24 C 0.1382(3) 0.4983(9) 0.5586(3) 0.0659(14) Uani 1 1 d . . . . .
H24A H 0.119619 0.528695 0.598589 0.079 Uiso 1 1 calc R U . . .
C25 C 0.0114(3) 0.3954(9) 0.1376(3) 0.0660(15) Uani 1 1 d . . . . .
H25A H -0.034014 0.404176 0.087558 0.079 Uiso 1 1 calc R U . . .
C1 C 0.0316(3) 0.2064(9) 0.1801(3) 0.0606(14) Uani 1 1 d . . . . .
H1A H -0.000522 0.087760 0.160029 0.073 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
S1 C9 1.766(5) . ?
S1 C4 1.769(5) . ?
N1 C3 1.431(5) . ?
N1 C12 1.434(5) . ?
N1 C10 1.468(5) . ?
C2 C17 1.378(6) . ?
C2 C19 1.386(6) . ?
C2 C10 1.518(6) . ?
C3 C6 1.388(6) . ?
C3 C9 1.395(6) . ?
C4 C15 1.390(6) . ?
C4 C12 1.399(6) . ?
C5 C18 1.382(6) . ?
C5 C8 1.383(6) . ?
C5 C10 1.538(6) . ?
C6 C7 1.396(6) . ?
C7 C14 1.379(7) . ?
C8 C23 1.389(7) . ?
C9 C16 1.395(6) . ?
C11 C22 1.371(7) . ?
C11 C13 1.379(6) . ?
C12 C13 1.394(6) . ?
C14 C16 1.384(6) . ?
C15 C22 1.385(7) . ?
C17 C21 1.399(7) . ?
C18 C20 1.369(7) . ?
C19 C1 1.391(7) . ?
C20 C24 1.371(7) . ?
C21 C25 1.368(7) . ?
C23 C24 1.366(7) . ?
C25 C1 1.362(7) . ?

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
C9 S1 C4 97.3(2) . . ?
C3 N1 C12 113.1(3) . . ?
C3 N1 C10 119.6(3) . . ?
C12 N1 C10 120.3(3) . . ?
C17 C2 C19 118.4(4) . . ?
C17 C2 C10 122.6(4) . . ?
C19 C2 C10 118.9(4) . . ?
C6 C3 C9 119.5(4) . . ?
C6 C3 N1 123.3(4) . . ?
C9 C3 N1 117.2(4) . . ?
C15 C4 C12 120.8(4) . . ?
C15 C4 S1 121.4(4) . . ?
C12 C4 S1 117.8(3) . . ?
C18 C5 C8 118.1(4) . . ?
C18 C5 C10 118.7(4) . . ?
C8 C5 C10 123.1(4) . . ?
C3 C6 C7 119.7(4) . . ?
C14 C7 C6 120.8(5) . . ?
C5 C8 C23 120.1(4) . . ?
C3 C9 C16 120.2(4) . . ?
C3 C9 S1 117.9(3) . . ?
C16 C9 S1 121.9(4) . . ?
N1 C10 C2 113.2(3) . . ?
N1 C10 C5 110.1(3) . . ?
C2 C10 C5 107.1(3) . . ?
C22 C11 C13 120.6(5) . . ?
C13 C12 C4 118.9(4) . . ?
C13 C12 N1 124.1(4) . . ?
C4 C12 N1 117.0(4) . . ?
C11 C13 C12 120.0(4) . . ?
C7 C14 C16 119.8(4) . . ?
C22 C15 C4 118.9(4) . . ?
C14 C16 C9 120.0(5) . . ?
C2 C17 C21 120.4(5) . . ?
C20 C18 C5 121.4(4) . . ?
C2 C19 C1 121.1(5) . . ?
C18 C20 C24 120.4(5) . . ?
C25 C21 C17 119.9(5) . . ?
C11 C22 C15 120.9(4) . . ?
C24 C23 C8 120.8(5) . . ?
C23 C24 C20 119.2(5) . . ?
C1 C25 C21 120.7(5) . . ?
C25 C1 C19 119.5(5) . . ?

_refine_diff_density_max         0.874
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.301

####################################################################### 
# 
# 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_c_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2195211'
loop_
_audit_author_name
_audit_author_address
'Weidong Zhang'
;Qinghai University
China
;
_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2023-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H38 B N S'
_chemical_formula_weight         599.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

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

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

_cell_length_a                   13.5233(4)
_cell_length_b                   16.5378(4)
_cell_length_c                   30.5504(7)
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 100.155(2)
_cell_angle_gamma                90.000(2)
_cell_volume                     6725.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.069
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74535
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.939
_diffrn_reflns_theta_max         68.209
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12232
_reflns_number_gt                9639
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1149P)²+1.1344P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00172(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12232
_refine_ls_number_parameters     812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1825
_refine_ls_wR_factor_gt          0.1687
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -1.09917(16) 0.36376(13) -0.37634(8) 0.0541(5) Uani 1 1 d . . . . .
C2 C -1.08555(16) 0.28204(13) -0.36601(8) 0.0552(5) Uani 1 1 d . . . . .
H2A H -1.025360 0.257460 -0.369168 0.066 Uiso 1 1 calc R U . . .
C3 C -1.15840(16) 0.23643(13) -0.35126(8) 0.0537(5) Uani 1 1 d . . . . .
H3A H -1.147193 0.181602 -0.345701 0.064 Uiso 1 1 calc R U . . .
C4 C -1.24847(15) 0.27089(12) -0.34453(7) 0.0504(5) Uani 1 1 d . . . . .
C5 C -1.01837(18) 0.05805(16) -0.23112(12) 0.0772(8) Uani 1 1 d . . . . .
C6 C -1.42538(15) 0.24029(12) -0.34968(7) 0.0481(5) Uani 1 1 d . . . . .
C7 C -1.49161(15) 0.17620(12) -0.35981(7) 0.0490(5) Uani 1 1 d . . . . .
H7A H -1.471235 0.124236 -0.350689 0.059 Uiso 1 1 calc R U . . .
C8 C -1.58740(16) 0.18856(13) -0.38326(7) 0.0511(5) Uani 1 1 d . . . . .
H8A H -1.631411 0.145000 -0.388422 0.061 Uiso 1 1 calc R U . . .
C9 C -1.61984(15) 0.26469(13) -0.39941(7) 0.0513(5) Uani 1 1 d . . . . .
C10 C -1.55317(16) 0.32898(13) -0.38913(8) 0.0572(5) Uani 1 1 d . . . . .
H10A H -1.572872 0.380566 -0.399224 0.069 Uiso 1 1 calc R U . . .
C11 C -1.45783(16) 0.31769(12) -0.36411(8) 0.0541(5) Uani 1 1 d . . . . .
C12 C -1.16786(19) 0.24305(15) -0.20978(9) 0.0698(7) Uani 1 1 d . . . . .
H12A H -1.229168 0.263949 -0.226642 0.105 Uiso 1 1 calc R U . . .
H12B H -1.177258 0.231703 -0.179966 0.105 Uiso 1 1 calc R U . . .
H12C H -1.115350 0.282326 -0.209114 0.105 Uiso 1 1 calc R U . . .
C13 C -1.26424(16) 0.35230(13) -0.35608(8) 0.0561(5) Uani 1 1 d . . . . .
C14 C -1.19112(17) 0.39740(13) -0.37208(9) 0.0597(6) Uani 1 1 d . . . . .
H14A H -1.204177 0.451119 -0.380066 0.072 Uiso 1 1 calc R U . . .
C15 C -1.52432(17) 0.19971(16) -0.22161(7) 0.0601(6) Uani 1 1 d . . . . .
H15A H -1.556294 0.242520 -0.210120 0.072 Uiso 1 1 calc R U . . .
C16 C -0.91924(17) 0.40074(15) -0.37383(8) 0.0621(6) Uani 1 1 d . . . . .
H16A H -0.901409 0.361003 -0.352349 0.075 Uiso 1 1 calc R U . . .
C17 C -0.8453(2) 0.44674(18) -0.38761(10) 0.0763(8) Uani 1 1 d . . . . .
H17A H -0.778342 0.438593 -0.374889 0.092 Uiso 1 1 calc R U . . .
C18 C -0.40035(15) 0.34815(12) -0.09623(7) 0.0506(5) Uani 1 1 d . . . . .
H18A H -0.339388 0.375352 -0.093579 0.061 Uiso 1 1 calc R U . . .
C19 C -1.0438(2) 0.47181(15) -0.42432(10) 0.0704(7) Uani 1 1 d . . . . .
H19A H -1.110633 0.481120 -0.436864 0.084 Uiso 1 1 calc R U . . .
C20 C -1.71956(17) 0.27565(14) -0.42801(7) 0.0547(5) Uani 1 1 d . . . . .
C21 C -1.80192(17) 0.23088(16) -0.42115(8) 0.0630(6) Uani 1 1 d . . . . .
H21A H -1.794604 0.193720 -0.397956 0.076 Uiso 1 1 calc R U . . .
C22 C -1.55668(16) 0.12185(16) -0.21539(7) 0.0594(6) Uani 1 1 d . . . . .
C23 C -1.9072(2) 0.2942(2) -0.48232(10) 0.0813(8) Uani 1 1 d . . . . .
H23A H -1.969859 0.300860 -0.500220 0.098 Uiso 1 1 calc R U . . .
C24 C -1.8266(2) 0.33858(19) -0.49010(10) 0.0838(8) Uani 1 1 d . . . . .
H24A H -1.834686 0.374963 -0.513670 0.101 Uiso 1 1 calc R U . . .
C25 C -0.40194(15) 0.26472(13) -0.10073(7) 0.0497(5) Uani 1 1 d . . . . .
C26 C -1.42294(16) 0.07381(13) -0.25242(8) 0.0549(5) Uani 1 1 d . . . . .
C27 C -0.48804(15) 0.39232(12) -0.09556(7) 0.0465(4) Uani 1 1 d . . . . .
C28 C -1.50226(17) 0.05992(15) -0.23031(8) 0.0605(6) Uani 1 1 d . . . . .
H28A H -1.519727 0.006779 -0.225265 0.073 Uiso 1 1 calc R U . . .
C29 C -0.58929(14) 0.52307(12) -0.12575(7) 0.0446(4) Uani 1 1 d . . . . .
C30 C -0.59204(15) 0.59227(12) -0.15155(7) 0.0473(5) Uani 1 1 d . . . . .
H30A H -0.533596 0.622256 -0.150841 0.057 Uiso 1 1 calc R U . . .
C31 C -0.68029(15) 0.61779(12) -0.17845(7) 0.0461(4) Uani 1 1 d . . . . .
C32 C -0.76509(15) 0.56896(12) -0.18014(6) 0.0472(5) Uani 1 1 d . . . . .
H32A H -0.825113 0.584313 -0.198005 0.057 Uiso 1 1 calc R U . . .
C33 C -0.76162(14) 0.49800(12) -0.15573(6) 0.0446(4) Uani 1 1 d . . . . .
H33A H -0.818477 0.465483 -0.158395 0.054 Uiso 1 1 calc R U . . .
C34 C -0.67419(14) 0.47477(11) -0.12726(6) 0.0412(4) Uani 1 1 d . . . . .
C35 C -1.4212(2) 0.30566(14) -0.24772(10) 0.0718(7) Uani 1 1 d . . . . .
H35A H -1.366655 0.311507 -0.263794 0.108 Uiso 1 1 calc R U . . .
H35B H -1.479026 0.333879 -0.263122 0.108 Uiso 1 1 calc R U . . .
H35C H -1.402030 0.327883 -0.218420 0.108 Uiso 1 1 calc R U . . .
C36 C -0.58178(14) 0.35380(12) -0.10059(6) 0.0438(4) Uani 1 1 d . . . . .
C37 C -1.39449(15) 0.15412(12) -0.26174(7) 0.0493(5) Uani 1 1 d . . . . .
C38 C -0.49535(16) 0.22687(13) -0.10520(7) 0.0511(5) Uani 1 1 d . . . . .
H38A H -0.498790 0.170907 -0.108051 0.061 Uiso 1 1 calc R U . . .
C39 C -0.30875(16) 0.21776(13) -0.10186(8) 0.0540(5) Uani 1 1 d . . . . .
C40 C -0.31007(18) 0.15143(14) -0.13030(9) 0.0610(6) Uani 1 1 d . . . . .
H40A H -0.369538 0.136583 -0.148748 0.073 Uiso 1 1 calc R U . . .
C41 C -0.2226(2) 0.10753(15) -0.13106(11) 0.0742(7) Uani 1 1 d . . . . .
H41A H -0.223729 0.064129 -0.150507 0.089 Uiso 1 1 calc R U . . .
C42 C -1.19759(15) 0.13707(12) -0.27079(8) 0.0514(5) Uani 1 1 d . . . . .
C43 C -0.1352(2) 0.12745(18) -0.10363(12) 0.0825(8) Uani 1 1 d . . . . .
H43A H -0.077712 0.096578 -0.103680 0.099 Uiso 1 1 calc R U . . .
C44 C -0.76720(15) 0.29691(13) -0.05731(7) 0.0504(5) Uani 1 1 d . . . . .
C45 C -0.74631(18) 0.28125(14) -0.01112(8) 0.0607(6) Uani 1 1 d . . . . .
C46 C -0.7743(2) 0.20777(18) 0.00506(11) 0.0818(8) Uani 1 1 d . . . . .
H46A H -0.759742 0.198317 0.035523 0.098 Uiso 1 1 calc R U . . .
C47 C -0.8228(2) 0.14823(18) -0.02232(14) 0.0898(10) Uani 1 1 d . . . . .
C48 C -0.84073(19) 0.16275(16) -0.06714(12) 0.0780(8) Uani 1 1 d . . . . .
H48A H -0.872456 0.122962 -0.086093 0.094 Uiso 1 1 calc R U . . .
C49 C -0.82228(16) 0.45590(13) -0.06514(7) 0.0495(5) Uani 1 1 d . . . . .
C50 C -0.92789(17) 0.45383(15) -0.07781(8) 0.0605(6) Uani 1 1 d . . . . .
C51 C -0.9871(2) 0.51402(18) -0.06316(10) 0.0774(8) Uani 1 1 d . . . . .
H51A H -1.056262 0.512413 -0.072643 0.093 Uiso 1 1 calc R U . . .
C52 C -1.13932(16) 0.16640(13) -0.23114(8) 0.0570(5) Uani 1 1 d . . . . .
C53 C -0.78079(19) 0.52025(14) -0.03736(7) 0.0586(6) Uani 1 1 d . . . . .
C54 C -0.76548(18) 0.74659(14) -0.20664(8) 0.0599(6) Uani 1 1 d . . . . .
H54A H -0.820827 0.731208 -0.194356 0.072 Uiso 1 1 calc R U . . .
C55 C -0.68278(16) 0.69575(12) -0.20316(7) 0.0484(5) Uani 1 1 d . . . . .
C56 C -0.60178(19) 0.72043(14) -0.22216(8) 0.0601(6) Uani 1 1 d . . . . .
H56A H -0.545897 0.686992 -0.220283 0.072 Uiso 1 1 calc R U . . .
C57 C -0.6028(2) 0.79397(16) -0.24386(9) 0.0744(7) Uani 1 1 d . . . . .
H57A H -0.547952 0.809837 -0.256336 0.089 Uiso 1 1 calc R U . . .
C58 C -0.83469(19) 0.24376(18) -0.13567(9) 0.0752(7) Uani 1 1 d . . . . .
H58A H -0.812224 0.295831 -0.143770 0.113 Uiso 1 1 calc R U . . .
H58B H -0.799817 0.202218 -0.148793 0.113 Uiso 1 1 calc R U . . .
H58C H -0.905608 0.238766 -0.146236 0.113 Uiso 1 1 calc R U . . .
C59 C -0.58312(15) 0.27016(12) -0.10553(7) 0.0495(5) Uani 1 1 d . . . . .
H59A H -0.644110 0.242811 -0.109118 0.059 Uiso 1 1 calc R U . . .
C60 C -1.3719(2) -0.00056(15) -0.26690(12) 0.0860(9) Uani 1 1 d . . . . .
H60A H -1.318270 0.015648 -0.281820 0.129 Uiso 1 1 calc R U . . .
H60B H -1.345146 -0.032441 -0.241276 0.129 Uiso 1 1 calc R U . . .
H60C H -1.419822 -0.032042 -0.286783 0.129 Uiso 1 1 calc R U . . .
C61 C -1.01992(17) 0.41299(13) -0.39160(8) 0.0553(5) Uani 1 1 d . . . . .
C62 C -0.9224(2) 0.0157(2) -0.21055(17) 0.1225(15) Uani 1 1 d . . . . .
H62A H -0.911436 -0.029844 -0.228586 0.184 Uiso 1 1 calc R U . . .
H62B H -0.867027 0.052586 -0.208760 0.184 Uiso 1 1 calc R U . . .
H62C H -0.927768 -0.002573 -0.181234 0.184 Uiso 1 1 calc R U . . .
C63 C -0.6920(2) 0.34141(18) 0.02091(9) 0.0814(8) Uani 1 1 d . . . . .
H63A H -0.677669 0.388875 0.005045 0.122 Uiso 1 1 calc R U . . .
H63B H -0.733144 0.355807 0.042290 0.122 Uiso 1 1 calc R U . . .
H63C H -0.630191 0.318185 0.035970 0.122 Uiso 1 1 calc R U . . .
C64 C -0.98027(19) 0.38956(18) -0.10812(11) 0.0802(8) Uani 1 1 d . . . . .
H64A H -0.931524 0.352267 -0.115660 0.120 Uiso 1 1 calc R U . . .
H64B H -1.026811 0.361134 -0.093325 0.120 Uiso 1 1 calc R U . . .
H64C H -1.015941 0.414213 -0.134727 0.120 Uiso 1 1 calc R U . . .
C65 C -1.89468(19) 0.24010(18) -0.44796(9) 0.0734(7) Uani 1 1 d . . . . .
H65A H -1.948896 0.209355 -0.442616 0.088 Uiso 1 1 calc R U . . .
C66 C -1.0137(3) 0.6407(2) -0.02085(14) 0.1235(16) Uani 1 1 d . . . . .
H66A H -1.082614 0.628364 -0.032676 0.185 Uiso 1 1 calc R U . . .
H66B H -1.004381 0.642398 0.011026 0.185 Uiso 1 1 calc R U . . .
H66C H -0.996657 0.692231 -0.031892 0.185 Uiso 1 1 calc R U . . .
C67 C -1.6471(2) 0.1056(2) -0.19421(10) 0.0838(8) Uani 1 1 d . . . . .
H67A H -1.657600 0.048352 -0.192798 0.126 Uiso 1 1 calc R U . . .
H67B H -1.636127 0.127757 -0.164702 0.126 Uiso 1 1 calc R U . . .
H67C H -1.705198 0.130438 -0.211630 0.126 Uiso 1 1 calc R U . . .
C68 C -0.6702(2) 0.53342(16) -0.02235(8) 0.0732(7) Uani 1 1 d . . . . .
H68A H -0.633586 0.491049 -0.033850 0.110 Uiso 1 1 calc R U . . .
H68B H -0.651433 0.584668 -0.033149 0.110 Uiso 1 1 calc R U . . .
H68C H -0.654993 0.532956 0.009552 0.110 Uiso 1 1 calc R U . . .
C69 C -0.81328(16) 0.23502(14) -0.08558(9) 0.0584(6) Uani 1 1 d . . . . .
C70 C -1.44606(16) 0.21689(13) -0.24429(7) 0.0530(5) Uani 1 1 d . . . . .
C71 C -0.8559(4) 0.0693(2) -0.00361(19) 0.1464(19) Uani 1 1 d . . . . .
H71A H -0.837236 0.069586 0.028197 0.220 Uiso 1 1 calc R U . . .
H71B H -0.927447 0.063856 -0.011684 0.220 Uiso 1 1 calc R U . . .
H71C H -0.823780 0.024690 -0.015565 0.220 Uiso 1 1 calc R U . . .
C72 C -0.1320(2) 0.1934(2) -0.07583(12) 0.0859(9) Uani 1 1 d . . . . .
H72A H -0.072238 0.207519 -0.057395 0.103 Uiso 1 1 calc R U . . .
C73 C -0.9465(3) 0.57593(18) -0.03506(11) 0.0833(9) Uani 1 1 d . . . . .
C74 C -0.6859(2) 0.84373(16) -0.24690(9) 0.0771(8) Uani 1 1 d . . . . .
H74A H -0.687284 0.893116 -0.261551 0.092 Uiso 1 1 calc R U . . .
C75 C -0.8447(3) 0.57790(16) -0.02303(9) 0.0787(8) Uani 1 1 d . . . . .
H75A H -0.816036 0.619339 -0.004437 0.094 Uiso 1 1 calc R U . . .
C76 C -0.7659(2) 0.82014(15) -0.22836(9) 0.0719(7) Uani 1 1 d . . . . .
H76A H -0.821489 0.853908 -0.230309 0.086 Uiso 1 1 calc R U . . .
C77 C -0.21835(18) 0.23854(17) -0.07544(10) 0.0711(7) Uani 1 1 d . . . . .
H77A H -0.215411 0.283629 -0.057062 0.085 Uiso 1 1 calc R U . . .
C78 C -1.7334(2) 0.33013(16) -0.46349(9) 0.0701(7) Uani 1 1 d . . . . .
H78A H -1.679506 0.360882 -0.469241 0.084 Uiso 1 1 calc R U . . .
C79 C -0.8702(2) 0.50485(17) -0.42021(11) 0.0816(9) Uani 1 1 d . . . . .
H79A H -0.820293 0.535551 -0.429672 0.098 Uiso 1 1 calc R U . . .
C80 C -1.05229(17) 0.12557(16) -0.21207(10) 0.0707(7) Uani 1 1 d . . . . .
H80A H -1.015722 0.144697 -0.185434 0.085 Uiso 1 1 calc R U . . .
C81 C -0.9685(2) 0.51662(17) -0.43832(11) 0.0809(8) Uani 1 1 d . . . . .
H81A H -0.985489 0.555350 -0.460435 0.097 Uiso 1 1 calc R U . . .
C82 C -1.16156(17) 0.06969(13) -0.29111(9) 0.0603(6) Uani 1 1 d . . . . .
C83 C -1.2160(2) 0.03643(17) -0.33505(10) 0.0789(8) Uani 1 1 d . . . . .
H83A H -1.275495 0.067772 -0.344993 0.118 Uiso 1 1 calc R U . . .
H83B H -1.172741 0.039320 -0.356757 0.118 Uiso 1 1 calc R U . . .
H83C H -1.234334 -0.018875 -0.331225 0.118 Uiso 1 1 calc R U . . .
N2 N -1.32415(12) 0.22625(10) -0.32638(6) 0.0489(4) Uani 1 1 d . . . . .
N1 N -0.67143(11) 0.40205(9) -0.10086(5) 0.0426(4) Uani 1 1 d . . . . .
S1 S -0.47795(4) 0.49800(3) -0.08911(2) 0.05563(18) Uani 1 1 d . . . . .
S2 S -1.37752(4) 0.40122(3) -0.35071(3) 0.0684(2) Uani 1 1 d . . . . .
B2 B -0.74988(17) 0.38478(14) -0.07635(7) 0.0449(5) Uani 1 1 d . . . . .
B1 B -1.30547(18) 0.17408(14) -0.28831(9) 0.0490(5) Uani 1 1 d . . . . .
C84 C -1.07272(19) 0.03186(14) -0.27120(11) 0.0740(8) Uani 1 1 d . . . . .
H84B H -1.049424 -0.012247 -0.285311 0.089 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
C1 C14 1.389(3) . ?
C1 C2 1.393(3) . ?
C1 C61 1.485(3) . ?
C2 C3 1.378(3) . ?
C3 C4 1.393(3) . ?
C4 C13 1.399(3) . ?
C4 N2 1.449(3) . ?
C5 C80 1.375(4) . ?
C5 C84 1.382(4) . ?
C5 C62 1.511(4) . ?
C6 C7 1.387(3) . ?
C6 C11 1.399(3) . ?
C6 N2 1.446(3) . ?
C7 C8 1.380(3) . ?
C8 C9 1.395(3) . ?
C9 C10 1.394(3) . ?
C9 C20 1.483(3) . ?
C10 C11 1.391(3) . ?
C11 S2 1.760(2) . ?
C12 C52 1.507(3) . ?
C13 C14 1.394(3) . ?
C13 S2 1.765(2) . ?
C15 C22 1.384(4) . ?
C15 C70 1.393(3) . ?
C16 C17 1.380(3) . ?
C16 C61 1.389(3) . ?
C17 C79 1.382(4) . ?
C18 C25 1.386(3) . ?
C18 C27 1.396(3) . ?
C19 C81 1.386(4) . ?
C19 C61 1.392(3) . ?
C20 C21 1.384(3) . ?
C20 C78 1.397(3) . ?
C21 C65 1.380(3) . ?
C22 C28 1.384(4) . ?
C22 C67 1.505(3) . ?
C23 C24 1.370(4) . ?
C23 C65 1.367(4) . ?
C24 C78 1.381(4) . ?
C25 C38 1.395(3) . ?
C25 C39 1.486(3) . ?
C26 C28 1.384(3) . ?
C26 C37 1.425(3) . ?
C26 C60 1.514(3) . ?
C27 C36 1.403(3) . ?
C27 S1 1.761(2) . ?
C29 C30 1.386(3) . ?
C29 C34 1.393(3) . ?
C29 S1 1.760(2) . ?
C30 C31 1.390(3) . ?
C31 C32 1.396(3) . ?
C31 C55 1.491(3) . ?
C32 C33 1.387(3) . ?
C33 C34 1.393(3) . ?
C34 N1 1.445(2) . ?
C35 C70 1.514(3) . ?
C36 C59 1.391(3) . ?
C36 N1 1.450(2) . ?
C37 C70 1.407(3) . ?
C37 B1 1.600(3) . ?
C38 C59 1.385(3) . ?
C39 C77 1.384(3) . ?
C39 C40 1.397(3) . ?
C40 C41 1.392(3) . ?
C41 C43 1.363(4) . ?
C42 C82 1.404(3) . ?
C42 C52 1.410(3) . ?
C42 B1 1.586(3) . ?
C43 C72 1.378(4) . ?
C44 C69 1.411(3) . ?
C44 C45 1.413(3) . ?
C44 B2 1.598(3) . ?
C45 C46 1.389(4) . ?
C45 C63 1.494(4) . ?
C46 C47 1.381(5) . ?
C47 C48 1.369(5) . ?
C47 C71 1.524(4) . ?
C48 C69 1.399(4) . ?
C49 C50 1.413(3) . ?
C49 C53 1.414(3) . ?
C49 B2 1.605(3) . ?
C50 C51 1.399(4) . ?
C50 C64 1.503(4) . ?
C51 C73 1.385(5) . ?
C52 C80 1.392(3) . ?
C53 C75 1.408(3) . ?
C53 C68 1.500(4) . ?
C54 C76 1.385(3) . ?
C54 C55 1.388(3) . ?
C55 C56 1.389(3) . ?
C56 C57 1.384(3) . ?
C57 C74 1.383(4) . ?
C58 C69 1.514(4) . ?
C66 C73 1.516(4) . ?
C72 C77 1.388(4) . ?
C73 C75 1.361(5) . ?
C74 C76 1.363(4) . ?
C79 C81 1.362(4) . ?
C82 C84 1.395(3) . ?
C82 C83 1.516(4) . ?
N2 B1 1.434(3) . ?
N1 B2 1.431(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 C1 C2 116.9(2) . . ?
C14 C1 C61 121.2(2) . . ?
C2 C1 C61 121.96(19) . . ?
C3 C2 C1 122.1(2) . . ?
C2 C3 C4 121.2(2) . . ?
C3 C4 C13 117.07(19) . . ?
C3 C4 N2 122.90(18) . . ?
C13 C4 N2 120.03(18) . . ?
C80 C5 C84 117.7(2) . . ?
C80 C5 C62 121.8(3) . . ?
C84 C5 C62 120.5(3) . . ?
C7 C6 C11 118.33(19) . . ?
C7 C6 N2 120.34(18) . . ?
C11 C6 N2 121.28(18) . . ?
C8 C7 C6 120.84(19) . . ?
C7 C8 C9 121.7(2) . . ?
C10 C9 C8 117.3(2) . . ?
C10 C9 C20 121.6(2) . . ?
C8 C9 C20 121.0(2) . . ?
C11 C10 C9 121.4(2) . . ?
C10 C11 C6 120.3(2) . . ?
C10 C11 S2 119.78(16) . . ?
C6 C11 S2 119.89(17) . . ?
C14 C13 C4 121.17(19) . . ?
C14 C13 S2 117.91(16) . . ?
C4 C13 S2 120.92(16) . . ?
C1 C14 C13 121.4(2) . . ?
C22 C15 C70 123.0(2) . . ?
C17 C16 C61 120.9(3) . . ?
C16 C17 C79 120.4(3) . . ?
C25 C18 C27 121.58(19) . . ?
C81 C19 C61 120.3(3) . . ?
C21 C20 C78 117.5(2) . . ?
C21 C20 C9 121.2(2) . . ?
C78 C20 C9 121.3(2) . . ?
C65 C21 C20 121.5(2) . . ?
C15 C22 C28 116.4(2) . . ?
C15 C22 C67 121.7(2) . . ?
C28 C22 C67 121.9(2) . . ?
C24 C23 C65 119.3(3) . . ?
C23 C24 C78 121.1(3) . . ?
C18 C25 C38 117.02(18) . . ?
C18 C25 C39 121.60(19) . . ?
C38 C25 C39 121.36(19) . . ?
C28 C26 C37 120.8(2) . . ?
C28 C26 C60 116.1(2) . . ?
C37 C26 C60 123.0(2) . . ?
C18 C27 C36 120.96(18) . . ?
C18 C27 S1 118.13(15) . . ?
C36 C27 S1 120.90(15) . . ?
C26 C28 C22 122.7(2) . . ?
C30 C29 C34 121.02(18) . . ?
C30 C29 S1 119.36(15) . . ?
C34 C29 S1 119.59(15) . . ?
C29 C30 C31 121.40(18) . . ?
C30 C31 C32 117.40(18) . . ?
C30 C31 C55 120.14(18) . . ?
C32 C31 C55 122.43(17) . . ?
C33 C32 C31 121.33(18) . . ?
C32 C33 C34 120.92(18) . . ?
C33 C34 C29 117.82(17) . . ?
C33 C34 N1 120.91(17) . . ?
C29 C34 N1 121.26(16) . . ?
C59 C36 C27 117.23(17) . . ?
C59 C36 N1 123.47(17) . . ?
C27 C36 N1 119.29(17) . . ?
C70 C37 C26 116.3(2) . . ?
C70 C37 B1 120.50(19) . . ?
C26 C37 B1 123.18(18) . . ?
C59 C38 C25 121.94(19) . . ?
C77 C39 C40 118.1(2) . . ?
C77 C39 C25 121.5(2) . . ?
C40 C39 C25 120.4(2) . . ?
C41 C40 C39 120.1(2) . . ?
C43 C41 C40 120.7(3) . . ?
C82 C42 C52 117.9(2) . . ?
C82 C42 B1 121.8(2) . . ?
C52 C42 B1 119.92(19) . . ?
C41 C43 C72 120.0(2) . . ?
C69 C44 C45 117.8(2) . . ?
C69 C44 B2 120.94(19) . . ?
C45 C44 B2 120.9(2) . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 C63 118.9(2) . . ?
C44 C45 C63 121.4(2) . . ?
C47 C46 C45 122.6(3) . . ?
C48 C47 C46 117.5(3) . . ?
C48 C47 C71 120.9(4) . . ?
C46 C47 C71 121.6(4) . . ?
C47 C48 C69 122.7(3) . . ?
C50 C49 C53 117.2(2) . . ?
C50 C49 B2 123.3(2) . . ?
C53 C49 B2 119.15(19) . . ?
C51 C50 C49 120.2(3) . . ?
C51 C50 C64 117.8(2) . . ?
C49 C50 C64 122.0(2) . . ?
C73 C51 C50 122.5(3) . . ?
C80 C52 C42 119.7(2) . . ?
C80 C52 C12 119.3(2) . . ?
C42 C52 C12 121.0(2) . . ?
C75 C53 C49 119.7(3) . . ?
C75 C53 C68 116.1(2) . . ?
C49 C53 C68 124.1(2) . . ?
C76 C54 C55 120.3(2) . . ?
C56 C55 C54 118.3(2) . . ?
C56 C55 C31 121.11(19) . . ?
C54 C55 C31 120.57(19) . . ?
C57 C56 C55 121.1(2) . . ?
C74 C57 C56 119.7(3) . . ?
C38 C59 C36 121.23(19) . . ?
C16 C61 C19 118.0(2) . . ?
C16 C61 C1 120.6(2) . . ?
C19 C61 C1 121.3(2) . . ?
C23 C65 C21 120.3(3) . . ?
C48 C69 C44 119.5(3) . . ?
C48 C69 C58 118.1(2) . . ?
C44 C69 C58 122.3(2) . . ?
C15 C70 C37 120.6(2) . . ?
C15 C70 C35 115.5(2) . . ?
C37 C70 C35 123.9(2) . . ?
C43 C72 C77 119.8(3) . . ?
C75 C73 C51 117.1(2) . . ?
C75 C73 C66 122.3(4) . . ?
C51 C73 C66 120.5(3) . . ?
C76 C74 C57 119.8(2) . . ?
C73 C75 C53 123.2(3) . . ?
C74 C76 C54 120.9(2) . . ?
C39 C77 C72 121.3(3) . . ?
C24 C78 C20 120.3(3) . . ?
C81 C79 C17 119.2(3) . . ?
C5 C80 C52 122.5(3) . . ?
C79 C81 C19 121.1(3) . . ?
C84 C82 C42 120.2(2) . . ?
C84 C82 C83 118.0(2) . . ?
C42 C82 C83 121.8(2) . . ?
B1 N2 C6 120.78(17) . . ?
B1 N2 C4 125.55(17) . . ?
C6 N2 C4 113.65(16) . . ?
B2 N1 C34 120.64(16) . . ?
B2 N1 C36 125.69(16) . . ?
C34 N1 C36 113.60(15) . . ?
C29 S1 C27 97.01(9) . . ?
C11 S2 C13 97.39(10) . . ?
N1 B2 C44 122.80(18) . . ?
N1 B2 C49 120.11(18) . . ?
C44 B2 C49 117.04(17) . . ?
N2 B1 C42 121.72(19) . . ?
N2 B1 C37 119.64(18) . . ?
C42 B1 C37 118.61(19) . . ?
C5 C84 C82 121.9(2) . . ?

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.042

