# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_su1
_database_code_depnum_ccdc_archive 'CCDC 2323362'
loop_
_audit_author_name
_audit_author_address
'Bochao Su'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H38 B N'
_chemical_formula_weight         483.47

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

_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                   18.9886(11)
_cell_length_b                   11.5022(6)
_cell_length_c                   14.0085(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.398(2)
_cell_angle_gamma                90
_cell_volume                     2867.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3028
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.70

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_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            30803
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_av_R_equivalents  0.1233
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.108
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6578
_reflns_number_gt                3599
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+0.8990P] 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         6578
_refine_ls_number_parameters     378
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1628
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.78165(11) 0.45233(14) 0.61380(13) 0.0271(5) Uani 1 1 d . . . . .
C1 C 0.90190(14) 0.36321(18) 0.72869(16) 0.0264(5) Uani 1 1 d . . . . .
C2 C 0.80359(14) 0.55365(17) 0.67301(16) 0.0264(5) Uani 1 1 d . . . . .
C4 C 0.79904(13) 0.23334(18) 0.57851(16) 0.0260(5) Uani 1 1 d . . . . .
C3 C 0.71113(14) 0.47858(18) 0.53734(16) 0.0275(5) Uani 1 1 d . . . . .
C14 C 0.74967(14) 0.64111(18) 0.63748(16) 0.0274(5) Uani 1 1 d . . . . .
C10 C 0.86883(14) 0.56618(18) 0.75639(16) 0.0259(5) Uani 1 1 d . . . . .
C5 C 0.95283(14) 0.27023(19) 0.75745(16) 0.0277(5) Uani 1 1 d . . . . .
H5 H 0.9402 0.1992 0.7209 0.033 Uiso 1 1 calc R U . . .
C9 C 0.92221(14) 0.46816(18) 0.78545(16) 0.0263(5) Uani 1 1 d . . . . .
C20 C 0.82797(14) 0.19282(18) 0.50513(17) 0.0284(5) Uani 1 1 d . . . . .
C13 C 0.76080(15) 0.74665(19) 0.68870(17) 0.0314(6) Uani 1 1 d . . . . .
H13 H 0.7250 0.8073 0.6648 0.038 Uiso 1 1 calc R U . . .
C15 C 0.69077(14) 0.59338(18) 0.54982(17) 0.0288(5) Uani 1 1 d . . . . .
C24 C 0.74270(14) 0.16783(18) 0.59739(17) 0.0292(5) Uani 1 1 d . . . . .
C12 C 0.82440(15) 0.76382(18) 0.77506(16) 0.0299(6) Uani 1 1 d . . . . .
C11 C 0.87753(14) 0.67417(18) 0.80688(17) 0.0288(5) Uani 1 1 d . . . . .
H11 H 0.9213 0.6867 0.8650 0.035 Uiso 1 1 calc R U . . .
C7 C 1.03925(15) 0.38195(19) 0.89141(17) 0.0326(6) Uani 1 1 d . . . . .
H7 H 1.0857 0.3882 0.9464 0.039 Uiso 1 1 calc R U . . .
C8 C 0.99075(14) 0.47576(19) 0.86610(17) 0.0302(6) Uani 1 1 d . . . . .
H8 H 1.0041 0.5460 0.9038 0.036 Uiso 1 1 calc R U . . .
C19 C 0.66556(15) 0.40974(19) 0.45929(17) 0.0322(6) Uani 1 1 d . . . . .
H19 H 0.6790 0.3318 0.4510 0.039 Uiso 1 1 calc R U . . .
C6 C 1.02051(15) 0.2783(2) 0.83686(17) 0.0324(6) Uani 1 1 d . . . . .
H6 H 1.0540 0.2140 0.8542 0.039 Uiso 1 1 calc R U . . .
C22 C 0.74447(15) 0.02639(19) 0.46978(17) 0.0337(6) Uani 1 1 d . . . . .
C21 C 0.80047(14) 0.09088(19) 0.45202(17) 0.0320(6) Uani 1 1 d . . . . .
H21 H 0.8205 0.0647 0.4024 0.038 Uiso 1 1 calc R U . . .
C16 C 0.62398(14) 0.6395(2) 0.48207(18) 0.0331(6) Uani 1 1 d . . . . .
H16 H 0.6103 0.7172 0.4906 0.040 Uiso 1 1 calc R U . . .
C17 C 0.57742(15) 0.5731(2) 0.40251(18) 0.0331(6) Uani 1 1 d . . . . .
C23 C 0.71596(15) 0.06647(19) 0.54240(18) 0.0349(6) Uani 1 1 d . . . . .
H23 H 0.6773 0.0237 0.5549 0.042 Uiso 1 1 calc R U . . .
C26 C 0.88762(15) 0.2609(2) 0.48076(18) 0.0359(6) Uani 1 1 d . . . . .
H26A H 0.9012 0.2198 0.4284 0.054 Uiso 1 1 calc R U . . .
H26B H 0.9322 0.2687 0.5424 0.054 Uiso 1 1 calc R U . . .
H37B H 0.8682 0.3382 0.4557 0.054 Uiso 1 1 calc R U . . .
C18 C 0.59988(15) 0.4579(2) 0.39373(18) 0.0348(6) Uani 1 1 d . . . . .
H18 H 0.5682 0.4111 0.3400 0.042 Uiso 1 1 calc R U . . .
C25 C 0.71013(16) 0.2090(2) 0.6758(2) 0.0430(7) Uani 1 1 d . . . . .
H25A H 0.6831 0.2823 0.6531 0.065 Uiso 1 1 calc R U . . .
H25B H 0.7508 0.2212 0.7411 0.065 Uiso 1 1 calc R U . . .
H25C H 0.6753 0.1503 0.6841 0.065 Uiso 1 1 calc R U . . .
C28 C 0.50451(16) 0.6193(2) 0.32501(19) 0.0408(6) Uani 1 1 d . . . . .
C27 C 0.71643(17) -0.0861(2) 0.4134(2) 0.0470(7) Uani 1 1 d . . . . .
H27A H 0.7391 -0.1520 0.4578 0.070 Uiso 1 1 calc R U . . .
H27B H 0.7304 -0.0892 0.3524 0.070 Uiso 1 1 calc R U . . .
H27C H 0.6616 -0.0900 0.3934 0.070 Uiso 1 1 calc R U . . .
C29 C 0.48858(17) 0.7444(2) 0.3474(2) 0.0497(7) Uani 1 1 d . . . . .
H29A H 0.4845 0.7486 0.4152 0.074 Uiso 1 1 calc R U . . .
H29B H 0.4413 0.7704 0.2962 0.074 Uiso 1 1 calc R U . . .
H29C H 0.5297 0.7947 0.3454 0.074 Uiso 1 1 calc R U . . .
B1 B 0.82704(16) 0.3497(2) 0.63875(19) 0.0270(6) Uani 1 1 d . . . . .
C30 C 0.43825(17) 0.5439(2) 0.3262(2) 0.0537(8) Uani 1 1 d . . . . .
H30A H 0.4464 0.4634 0.3094 0.081 Uiso 1 1 calc R U . . .
H30B H 0.3917 0.5735 0.2758 0.081 Uiso 1 1 calc R U . . .
H30C H 0.4343 0.5465 0.3941 0.081 Uiso 1 1 calc R U . . .
C31 C 0.5099(2) 0.6156(3) 0.2179(2) 0.0682(10) Uani 1 1 d . . . . .
H31A H 0.5525 0.6630 0.2169 0.102 Uiso 1 1 calc R U . . .
H31B H 0.4634 0.6463 0.1682 0.102 Uiso 1 1 calc R U . . .
H31C H 0.5171 0.5351 0.2003 0.102 Uiso 1 1 calc R U . . .
C32 C 0.83708(15) 0.87991(19) 0.83332(17) 0.0341(6) Uani 1 1 d D U . . .
C33 C 0.76112(17) 0.9391(2) 0.8198(2) 0.0417(10) Uani 0.890(6) 1 d D U P A 1
H33A H 0.7356 0.9587 0.7479 0.063 Uiso 0.890(6) 1 calc R U P A 1
H33B H 0.7700 1.0102 0.8609 0.063 Uiso 0.890(6) 1 calc R U P A 1
H33C H 0.7296 0.8859 0.8421 0.063 Uiso 0.890(6) 1 calc R U P A 1
C34 C 0.8760(2) 0.8622(2) 0.94711(19) 0.0416(11) Uani 0.899(7) 1 d D . P A 5
H34A H 0.8471 0.8069 0.9721 0.062 Uiso 0.899(7) 1 calc R U P A 5
H34B H 0.8793 0.9367 0.9823 0.062 Uiso 0.899(7) 1 calc R U P A 5
H34C H 0.9267 0.8314 0.9603 0.062 Uiso 0.899(7) 1 calc R U P A 5
C35 C 0.8824(2) 0.9601(2) 0.7910(3) 0.0438(11) Uani 0.877(7) 1 d D U P A 3
H35A H 0.9321 0.9263 0.8032 0.066 Uiso 0.877(7) 1 calc R U P A 3
H35B H 0.8880 1.0359 0.8248 0.066 Uiso 0.877(7) 1 calc R U P A 3
H35C H 0.8563 0.9701 0.7176 0.066 Uiso 0.877(7) 1 calc R U P A 3
C35B C 0.9223(5) 0.896(2) 0.8906(19) 0.070(10) Uani 0.123(7) 1 d D U P A 4
H35D H 0.9400 0.8375 0.9444 0.105 Uiso 0.123(7) 1 calc R U P A 4
H35E H 0.9316 0.9740 0.9209 0.105 Uiso 0.123(7) 1 calc R U P A 4
H35F H 0.9492 0.8873 0.8427 0.105 Uiso 0.123(7) 1 calc R U P A 4
C34B C 0.805(2) 0.879(3) 0.919(2) 0.062(10) Uani 0.101(7) 1 d D U P A 6
H34D H 0.7501 0.8710 0.8899 0.092 Uiso 0.101(7) 1 calc R U P A 6
H34E H 0.8179 0.9516 0.9574 0.092 Uiso 0.101(7) 1 calc R U P A 6
H34F H 0.8260 0.8130 0.9644 0.092 Uiso 0.101(7) 1 calc R U P A 6
C33B C 0.828(2) 0.9831(17) 0.7613(18) 0.060(10) Uani 0.110(6) 1 d D U P A 2
H33D H 0.8498 0.9636 0.7093 0.089 Uiso 0.110(6) 1 calc R U P A 2
H33E H 0.8540 1.0510 0.8001 0.089 Uiso 0.110(6) 1 calc R U P A 2
H33F H 0.7745 1.0010 0.7283 0.089 Uiso 0.110(6) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.407(3) . ?
N1 C3 1.425(3) . ?
N1 B1 1.431(3) . ?
C1 C5 1.403(3) . ?
C1 C9 1.423(3) . ?
C1 B1 1.544(4) . ?
C2 C10 1.382(3) . ?
C2 C14 1.397(3) . ?
C4 C20 1.403(3) . ?
C4 C24 1.407(3) . ?
C4 B1 1.573(3) . ?
C3 C19 1.383(3) . ?
C3 C15 1.404(3) . ?
C14 C13 1.388(3) . ?
C14 C15 1.450(3) . ?
C10 C11 1.410(3) . ?
C10 C9 1.475(3) . ?
C5 C6 1.379(3) . ?
C9 C8 1.398(3) . ?
C20 C21 1.389(3) . ?
C20 C26 1.510(3) . ?
C13 C12 1.394(3) . ?
C15 C16 1.397(3) . ?
C24 C23 1.392(3) . ?
C24 C25 1.512(3) . ?
C12 C11 1.402(3) . ?
C12 C32 1.540(3) . ?
C7 C8 1.382(3) . ?
C7 C6 1.394(3) . ?
C19 C18 1.381(3) . ?
C22 C23 1.387(3) . ?
C22 C21 1.388(3) . ?
C22 C27 1.513(3) . ?
C16 C17 1.385(3) . ?
C17 C18 1.411(3) . ?
C17 C28 1.526(4) . ?
C28 C29 1.526(4) . ?
C28 C30 1.533(4) . ?
C28 C31 1.540(4) . ?
C32 C35 1.516(3) . ?
C32 C34 1.519(3) . ?
C32 C34B 1.523(8) . ?
C32 C33B 1.529(8) . ?
C32 C33 1.546(3) . ?
C32 C35B 1.546(8) . ?

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
C2 N1 C3 105.97(17) . . ?
C2 N1 B1 120.7(2) . . ?
C3 N1 B1 133.34(19) . . ?
C5 C1 C9 117.4(2) . . ?
C5 C1 B1 120.3(2) . . ?
C9 C1 B1 122.3(2) . . ?
C10 C2 C14 123.7(2) . . ?
C10 C2 N1 125.4(2) . . ?
C14 C2 N1 110.9(2) . . ?
C20 C4 C24 118.5(2) . . ?
C20 C4 B1 122.0(2) . . ?
C24 C4 B1 119.47(19) . . ?
C19 C3 C15 120.9(2) . . ?
C19 C3 N1 129.6(2) . . ?
C15 C3 N1 109.45(19) . . ?
C13 C14 C2 119.0(2) . . ?
C13 C14 C15 134.6(2) . . ?
C2 C14 C15 106.38(19) . . ?
C2 C10 C11 115.4(2) . . ?
C2 C10 C9 118.72(19) . . ?
C11 C10 C9 125.8(2) . . ?
C6 C5 C1 122.4(2) . . ?
C8 C9 C1 120.0(2) . . ?
C8 C9 C10 122.1(2) . . ?
C1 C9 C10 117.9(2) . . ?
C21 C20 C4 120.2(2) . . ?
C21 C20 C26 119.2(2) . . ?
C4 C20 C26 120.6(2) . . ?
C14 C13 C12 120.2(2) . . ?
C16 C15 C3 119.8(2) . . ?
C16 C15 C14 132.9(2) . . ?
C3 C15 C14 107.3(2) . . ?
C23 C24 C4 119.9(2) . . ?
C23 C24 C25 120.1(2) . . ?
C4 C24 C25 119.9(2) . . ?
C13 C12 C11 118.8(2) . . ?
C13 C12 C32 120.7(2) . . ?
C11 C12 C32 120.5(2) . . ?
C12 C11 C10 122.9(2) . . ?
C8 C7 C6 120.5(2) . . ?
C7 C8 C9 120.5(2) . . ?
C18 C19 C3 117.9(2) . . ?
C5 C6 C7 119.2(2) . . ?
C23 C22 C21 118.2(2) . . ?
C23 C22 C27 120.7(2) . . ?
C21 C22 C27 121.0(2) . . ?
C22 C21 C20 121.6(2) . . ?
C17 C16 C15 120.7(2) . . ?
C16 C17 C18 117.4(2) . . ?
C16 C17 C28 123.1(2) . . ?
C18 C17 C28 119.4(2) . . ?
C22 C23 C24 121.6(2) . . ?
C19 C18 C17 123.3(2) . . ?
C29 C28 C17 112.2(2) . . ?
C29 C28 C30 108.0(2) . . ?
C17 C28 C30 109.9(2) . . ?
C29 C28 C31 108.2(2) . . ?
C17 C28 C31 109.4(2) . . ?
C30 C28 C31 109.2(3) . . ?
N1 B1 C1 114.9(2) . . ?
N1 B1 C4 120.6(2) . . ?
C1 B1 C4 124.5(2) . . ?
C35 C32 C12 109.02(19) . . ?
C34 C32 C12 111.63(18) . . ?
C34B C32 C12 112.2(12) . . ?
C33B C32 C12 111.3(11) . . ?
C12 C32 C33 110.5(2) . . ?
C12 C32 C35B 108.8(8) . . ?

_refine_diff_density_max         0.293
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.052



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

data_su8
_database_code_depnum_ccdc_archive 'CCDC 2323363'
loop_
_audit_author_name
_audit_author_address
'Bochao Su'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H35 B Br N'
_chemical_formula_weight         548.35

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'
Br Br -0.2901 2.4595 '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'

_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                   18.6908(5)
_cell_length_b                   11.6182(3)
_cell_length_c                   14.1142(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.9070(10)
_cell_angle_gamma                90
_cell_volume                     2881.81(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.449
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_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            54434
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.101
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6606
_reflns_number_gt                5588
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+0.8305P] 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         6606
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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
Br1 Br 0.71286(2) 1.10497(2) 0.40743(2) 0.04016(9) Uani 1 1 d . . . . .
N1 N 0.78396(7) 0.54646(12) 0.61661(10) 0.0209(3) Uani 1 1 d . . . . .
C9 C 0.87035(9) 0.43249(14) 0.75846(12) 0.0200(3) Uani 1 1 d . . . . .
C14 C 0.92402(9) 0.52963(13) 0.78861(12) 0.0201(3) Uani 1 1 d . . . . .
C5 C 0.62567(9) 0.36113(15) 0.48218(13) 0.0253(3) Uani 1 1 d . . . . .
H5 H 0.6117 0.2839 0.4895 0.030 Uiso 1 1 calc R U . . .
C1 C 0.71366(9) 0.52122(14) 0.53978(12) 0.0224(3) Uani 1 1 d . . . . .
C10 C 0.87817(9) 0.32561(14) 0.80751(12) 0.0217(3) Uani 1 1 d . . . . .
H10 H 0.9217 0.3130 0.8657 0.026 Uiso 1 1 calc R U . . .
C22 C 0.74820(10) 0.96537(14) 0.47796(13) 0.0263(3) Uani 1 1 d . . . . .
C7 C 0.75125(9) 0.35848(14) 0.63738(12) 0.0221(3) Uani 1 1 d . . . . .
C15 C 0.99262(9) 0.52240(14) 0.86966(12) 0.0236(3) Uani 1 1 d . . . . .
H15 H 1.0054 0.4530 0.9073 0.028 Uiso 1 1 calc R U . . .
C8 C 0.80538(9) 0.44587(13) 0.67431(12) 0.0203(3) Uani 1 1 d . . . . .
C13 C 0.90482(9) 0.63383(14) 0.73304(12) 0.0202(3) Uani 1 1 d . . . . .
C16 C 1.04213(10) 0.61516(14) 0.89568(13) 0.0250(3) Uani 1 1 d . . . . .
H16 H 1.0886 0.6088 0.9507 0.030 Uiso 1 1 calc R U . . .
C11 C 0.82479(9) 0.23680(13) 0.77467(12) 0.0224(3) Uani 1 1 d . . . . .
C21 C 0.71872(10) 0.92978(15) 0.55057(13) 0.0264(3) Uani 1 1 d . . . . .
H21 H 0.6803 0.9736 0.5638 0.032 Uiso 1 1 calc R U . . .
C18 C 0.95646(9) 0.72672(14) 0.76200(12) 0.0225(3) Uani 1 1 d . . . . .
H18 H 0.9443 0.7972 0.7259 0.027 Uiso 1 1 calc R U . . .
C23 C 0.80415(10) 0.90363(14) 0.45677(13) 0.0259(3) Uani 1 1 d . . . . .
H23 H 0.8240 0.9301 0.4070 0.031 Uiso 1 1 calc R U . . .
C24 C 0.83119(9) 0.80169(14) 0.50960(12) 0.0230(3) Uani 1 1 d . . . . .
C6 C 0.69250(9) 0.40691(14) 0.54993(13) 0.0232(3) Uani 1 1 d . . . . .
C19 C 0.80235(9) 0.76367(13) 0.58370(12) 0.0208(3) Uani 1 1 d . . . . .
C12 C 0.76143(10) 0.25365(14) 0.68727(12) 0.0239(3) Uani 1 1 d . . . . .
H12 H 0.7256 0.1934 0.6623 0.029 Uiso 1 1 calc R U . . .
C4 C 0.57947(9) 0.42863(16) 0.40383(13) 0.0268(3) Uani 1 1 d . . . . .
C2 C 0.66781(10) 0.59062(14) 0.46285(13) 0.0255(3) Uani 1 1 d . . . . .
H2 H 0.6814 0.6682 0.4560 0.031 Uiso 1 1 calc R U . . .
C17 C 1.02409(10) 0.71759(15) 0.84150(12) 0.0249(3) Uani 1 1 d . . . . .
H17 H 1.0582 0.7809 0.8592 0.030 Uiso 1 1 calc R U . . .
C20 C 0.74595(9) 0.82901(14) 0.60416(13) 0.0235(3) Uani 1 1 d . . . . .
C31 C 0.83568(10) 0.12161(14) 0.83147(13) 0.0245(3) Uani 1 1 d . . . . .
C25 C 0.71403(11) 0.78920(16) 0.68379(16) 0.0345(4) Uani 1 1 d . . . . .
H25A H 0.6793 0.8478 0.6931 0.052 Uiso 1 1 calc R U . . .
H25B H 0.7558 0.7772 0.7475 0.052 Uiso 1 1 calc R U . . .
H25C H 0.6863 0.7168 0.6623 0.052 Uiso 1 1 calc R U . . .
C26 C 0.89100(11) 0.73278(16) 0.48494(14) 0.0298(4) Uani 1 1 d . . . . .
H26A H 0.8692 0.6592 0.4546 0.045 Uiso 1 1 calc R U . . .
H26B H 0.9341 0.7184 0.5468 0.045 Uiso 1 1 calc R U . . .
H26C H 0.9085 0.7760 0.4373 0.045 Uiso 1 1 calc R U . . .
C3 C 0.60179(10) 0.54337(16) 0.39654(13) 0.0288(4) Uani 1 1 d . . . . .
H3 H 0.5701 0.5903 0.3438 0.035 Uiso 1 1 calc R U . . .
C34 C 0.87521(12) 0.13858(17) 0.94509(14) 0.0340(4) Uani 1 1 d . . . . .
H34A H 0.8779 0.0647 0.9797 0.051 Uiso 1 1 calc R U . . .
H34B H 0.8462 0.1938 0.9702 0.051 Uiso 1 1 calc R U . . .
H34C H 0.9268 0.1680 0.9580 0.051 Uiso 1 1 calc R U . . .
C27 C 0.50598(10) 0.38339(17) 0.32539(15) 0.0327(4) Uani 1 1 d . . . . .
C30 C 0.49035(11) 0.25827(18) 0.34531(17) 0.0418(5) Uani 1 1 d . . . . .
H30A H 0.4433 0.2325 0.2935 0.063 Uiso 1 1 calc R U . . .
H30B H 0.4850 0.2522 0.4118 0.063 Uiso 1 1 calc R U . . .
H30C H 0.5328 0.2099 0.3434 0.063 Uiso 1 1 calc R U . . .
C32 C 0.75869(11) 0.06415(17) 0.81784(15) 0.0341(4) Uani 1 1 d . . . . .
H32A H 0.7335 0.0443 0.7467 0.051 Uiso 1 1 calc R U . . .
H32B H 0.7265 0.1175 0.8393 0.051 Uiso 1 1 calc R U . . .
H32C H 0.7670 -0.0059 0.8588 0.051 Uiso 1 1 calc R U . . .
C33 C 0.88299(13) 0.04075(16) 0.79107(16) 0.0371(4) Uani 1 1 d . . . . .
H33A H 0.9337 0.0738 0.8044 0.056 Uiso 1 1 calc R U . . .
H33B H 0.8579 0.0307 0.7183 0.056 Uiso 1 1 calc R U . . .
H33C H 0.8877 -0.0341 0.8246 0.056 Uiso 1 1 calc R U . . .
B1 B 0.82966(10) 0.64733(15) 0.64261(14) 0.0210(3) Uani 1 1 d . . . . .
C29 C 0.43840(11) 0.45720(19) 0.32817(18) 0.0448(5) Uani 1 1 d . . . . .
H29A H 0.4473 0.5378 0.3149 0.067 Uiso 1 1 calc R U . . .
H29B H 0.4332 0.4509 0.3948 0.067 Uiso 1 1 calc R U . . .
H29C H 0.3916 0.4300 0.2766 0.067 Uiso 1 1 calc R U . . .
C28 C 0.51321(16) 0.3908(3) 0.22032(18) 0.0598(7) Uani 1 1 d . . . . .
H28A H 0.5230 0.4707 0.2062 0.090 Uiso 1 1 calc R U . . .
H28B H 0.4658 0.3643 0.1696 0.090 Uiso 1 1 calc R U . . .
H28C H 0.5554 0.3420 0.2182 0.090 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
Br1 C22 1.9000(17) . ?
N1 C8 1.403(2) . ?
N1 C1 1.421(2) . ?
N1 B1 1.423(2) . ?
C9 C8 1.388(2) . ?
C9 C10 1.405(2) . ?
C9 C14 1.473(2) . ?
C14 C15 1.400(2) . ?
C14 C13 1.421(2) . ?
C5 C4 1.390(2) . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C1 C2 1.389(2) . ?
C1 C6 1.407(2) . ?
C10 C11 1.400(2) . ?
C10 H10 0.9500 . ?
C22 C21 1.382(3) . ?
C22 C23 1.382(2) . ?
C7 C12 1.387(2) . ?
C7 C8 1.403(2) . ?
C7 C6 1.457(2) . ?
C15 C16 1.386(2) . ?
C15 H15 0.9500 . ?
C13 C18 1.412(2) . ?
C13 B1 1.551(2) . ?
C16 C17 1.392(2) . ?
C16 H16 0.9500 . ?
C11 C12 1.403(2) . ?
C11 C31 1.538(2) . ?
C21 C20 1.393(2) . ?
C21 H21 0.9500 . ?
C18 C17 1.379(2) . ?
C18 H18 0.9500 . ?
C23 C24 1.399(2) . ?
C23 H23 0.9500 . ?
C24 C19 1.401(2) . ?
C24 C26 1.509(2) . ?
C19 C20 1.407(2) . ?
C19 B1 1.578(2) . ?
C12 H12 0.9500 . ?
C4 C3 1.411(3) . ?
C4 C27 1.534(2) . ?
C2 C3 1.383(2) . ?
C2 H2 0.9500 . ?
C17 H17 0.9500 . ?
C20 C25 1.513(2) . ?
C31 C33 1.527(3) . ?
C31 C34 1.533(2) . ?
C31 C32 1.538(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C3 H3 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C27 C30 1.528(3) . ?
C27 C28 1.537(3) . ?
C27 C29 1.538(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
C8 N1 C1 106.15(13) . . ?
C8 N1 B1 120.59(13) . . ?
C1 N1 B1 133.24(14) . . ?
C8 C9 C10 115.76(14) . . ?
C8 C9 C14 118.20(14) . . ?
C10 C9 C14 126.04(14) . . ?
C15 C14 C13 119.41(14) . . ?
C15 C14 C9 122.28(14) . . ?
C13 C14 C9 118.31(14) . . ?
C4 C5 C6 119.94(16) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C2 C1 C6 120.50(15) . . ?
C2 C1 N1 129.86(15) . . ?
C6 C1 N1 109.64(14) . . ?
C11 C10 C9 123.05(15) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C21 C22 C23 121.83(15) . . ?
C21 C22 Br1 119.26(13) . . ?
C23 C22 Br1 118.90(13) . . ?
C12 C7 C8 119.34(15) . . ?
C12 C7 C6 134.64(15) . . ?
C8 C7 C6 105.99(14) . . ?
C16 C15 C14 120.85(15) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C9 C8 C7 123.16(15) . . ?
C9 C8 N1 125.71(14) . . ?
C7 C8 N1 111.11(14) . . ?
C18 C13 C14 118.17(14) . . ?
C18 C13 B1 119.94(14) . . ?
C14 C13 B1 121.89(14) . . ?
C15 C16 C17 120.27(15) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C10 C11 C12 118.78(15) . . ?
C10 C11 C31 121.07(15) . . ?
C12 C11 C31 120.14(14) . . ?
C22 C21 C20 119.35(16) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C17 C18 C13 121.57(15) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C22 C23 C24 119.11(16) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C19 120.26(15) . . ?
C23 C24 C26 119.18(15) . . ?
C19 C24 C26 120.56(15) . . ?
C5 C6 C1 120.50(15) . . ?
C5 C6 C7 132.41(15) . . ?
C1 C6 C7 107.09(14) . . ?
C24 C19 C20 119.26(15) . . ?
C24 C19 B1 121.72(14) . . ?
C20 C19 B1 118.99(14) . . ?
C7 C12 C11 119.85(15) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C5 C4 C3 118.16(16) . . ?
C5 C4 C27 122.80(16) . . ?
C3 C4 C27 119.04(16) . . ?
C3 C2 C1 117.99(16) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C18 C17 C16 119.73(15) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C21 C20 C19 120.20(15) . . ?
C21 C20 C25 119.79(15) . . ?
C19 C20 C25 120.01(15) . . ?
C33 C31 C34 109.61(16) . . ?
C33 C31 C11 109.35(14) . . ?
C34 C31 C11 111.38(14) . . ?
C33 C31 C32 108.80(15) . . ?
C34 C31 C32 106.49(15) . . ?
C11 C31 C32 111.14(15) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C3 C4 122.91(16) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C27 C4 111.94(16) . . ?
C30 C27 C28 108.41(18) . . ?
C4 C27 C28 109.03(16) . . ?
C30 C27 C29 108.40(17) . . ?
C4 C27 C29 109.39(16) . . ?
C28 C27 C29 109.65(19) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 B1 C13 115.15(14) . . ?
N1 B1 C19 120.77(14) . . ?
C13 B1 C19 124.06(14) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_refine_diff_density_max         0.834
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.088



####################################################################### 
# 
# 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_su10
_database_code_depnum_ccdc_archive 'CCDC 2323365'
loop_
_audit_author_name
_audit_author_address
'Bochao Su'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H39 B F3 N'
_chemical_formula_weight         613.54

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'

_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                   15.7996(5)
_cell_length_b                   11.0848(3)
_cell_length_c                   19.6140(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.4970(10)
_cell_angle_gamma                90
_cell_volume                     3340.23(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7306
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_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            63998
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.886
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7658
_reflns_number_gt                5731
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0679P)²+2.0022P] 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         7658
_refine_ls_number_parameters     459
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1374
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.065
_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
N1 N 0.52565(8) 0.31955(12) 0.69998(7) 0.0201(3) Uani 1 1 d . . . . .
F3 F 0.47328(10) 0.09101(17) 0.10422(7) 0.0670(5) Uani 1 1 d . . . . .
F2 F 0.38976(14) 0.23863(17) 0.08715(8) 0.0830(6) Uani 1 1 d . . . . .
C21 C 0.44851(11) 0.14997(15) 0.46891(9) 0.0242(3) Uani 1 1 d . . . . .
H21 H 0.4087 0.0879 0.4494 0.029 Uiso 1 1 calc R U . . .
C22 C 0.48226(11) 0.22475(15) 0.42400(9) 0.0239(3) Uani 1 1 d . . . . .
C13 C 0.68764(11) 0.19515(15) 0.76151(9) 0.0231(3) Uani 1 1 d . . . . .
C3 C 0.51145(10) 0.38506(15) 0.80878(9) 0.0215(3) Uani 1 1 d . . . . .
C12 C 0.63817(10) 0.25912(15) 0.80508(9) 0.0223(3) Uani 1 1 d . . . . .
C2 C 0.56179(10) 0.31779(14) 0.77234(8) 0.0207(3) Uani 1 1 d . . . . .
F1 F 0.34028(12) 0.0651(2) 0.10213(8) 0.0987(8) Uani 1 1 d . . . . .
C1 C 0.44843(10) 0.38962(14) 0.69049(8) 0.0194(3) Uani 1 1 d . . . . .
C18 C 0.76551(11) 0.13410(15) 0.79079(10) 0.0262(4) Uani 1 1 d . . . . .
H18 H 0.7865 0.1319 0.8403 0.031 Uiso 1 1 calc R U . . .
C5 C 0.38746(11) 0.41684(15) 0.62925(9) 0.0223(3) Uani 1 1 d . . . . .
H5 H 0.3937 0.3876 0.5852 0.027 Uiso 1 1 calc R U . . .
C20 C 0.47191(11) 0.16457(15) 0.54139(9) 0.0236(3) Uani 1 1 d . . . . .
C19 C 0.53091(11) 0.25541(15) 0.57107(9) 0.0229(3) Uani 1 1 d . . . . .
C6 C 0.31686(11) 0.48817(15) 0.63436(9) 0.0241(3) Uani 1 1 d . . . . .
H6 H 0.2749 0.5076 0.5926 0.029 Uiso 1 1 calc R U . . .
C8 C 0.36677(10) 0.50268(15) 0.75936(9) 0.0231(3) Uani 1 1 d . . . . .
H8 H 0.3602 0.5309 0.8036 0.028 Uiso 1 1 calc R U . . .
C11 C 0.66211(11) 0.26882(16) 0.87840(9) 0.0245(3) Uani 1 1 d . . . . .
H11 H 0.7136 0.2294 0.9030 0.029 Uiso 1 1 calc R U . . .
C27 C 0.46199(11) 0.20371(15) 0.34699(9) 0.0244(3) Uani 1 1 d . . . . .
C10 C 0.61346(11) 0.33390(16) 0.91672(9) 0.0254(4) Uani 1 1 d . . . . .
C4 C 0.43805(10) 0.43156(15) 0.75556(8) 0.0210(3) Uani 1 1 d . . . . .
C9 C 0.53747(11) 0.39301(16) 0.88117(9) 0.0247(3) Uani 1 1 d . . . . .
H9 H 0.5040 0.4383 0.9066 0.030 Uiso 1 1 calc R U . . .
C23 C 0.53800(11) 0.31687(16) 0.45429(9) 0.0271(4) Uani 1 1 d . . . . .
H23 H 0.5599 0.3704 0.4247 0.033 Uiso 1 1 calc R U . . .
C14 C 0.65555(11) 0.19695(15) 0.68770(9) 0.0234(3) Uani 1 1 d . . . . .
C17 C 0.81191(11) 0.07734(16) 0.74867(10) 0.0292(4) Uani 1 1 d . . . . .
H17 H 0.8643 0.0361 0.7693 0.035 Uiso 1 1 calc R U . . .
C31 C 0.36939(12) 0.11867(16) 0.24162(10) 0.0289(4) Uani 1 1 d . . . . .
H31 H 0.3185 0.0751 0.2198 0.035 Uiso 1 1 calc R U . . .
C24 C 0.56272(11) 0.33337(15) 0.52634(9) 0.0259(4) Uani 1 1 d . . . . .
C7 C 0.30485(11) 0.53285(15) 0.69851(9) 0.0241(3) Uani 1 1 d . . . . .
C32 C 0.38765(11) 0.14029(16) 0.31302(9) 0.0272(4) Uani 1 1 d . . . . .
H32 H 0.3487 0.1113 0.3396 0.033 Uiso 1 1 calc R U . . .
C15 C 0.70532(11) 0.13912(16) 0.64642(10) 0.0274(4) Uani 1 1 d . . . . .
H15 H 0.6855 0.1406 0.5968 0.033 Uiso 1 1 calc R U . . .
C28 C 0.51700(12) 0.24626(18) 0.30570(10) 0.0322(4) Uani 1 1 d . . . . .
H28 H 0.5677 0.2906 0.3272 0.039 Uiso 1 1 calc R U . . .
C30 C 0.42513(12) 0.16038(17) 0.20192(10) 0.0297(4) Uani 1 1 d . . . . .
C16 C 0.78242(12) 0.08004(16) 0.67615(10) 0.0297(4) Uani 1 1 d . . . . .
H16 H 0.8149 0.0417 0.6472 0.036 Uiso 1 1 calc R U . . .
C25 C 0.43493(12) 0.08190(17) 0.58847(10) 0.0296(4) Uani 1 1 d . . . . .
H25A H 0.3945 0.1272 0.6098 0.044 Uiso 1 1 calc R U . . .
H25B H 0.4824 0.0498 0.6254 0.044 Uiso 1 1 calc R U . . .
H25C H 0.4039 0.0151 0.5607 0.044 Uiso 1 1 calc R U . . .
C29 C 0.49897(12) 0.22490(19) 0.23441(10) 0.0345(4) Uani 1 1 d . . . . .
H29 H 0.5372 0.2545 0.2074 0.041 Uiso 1 1 calc R U . . .
C33 C 0.64319(12) 0.34459(19) 0.99703(9) 0.0316(4) Uani 1 1 d . . . . .
C26 C 0.62398(13) 0.43465(18) 0.55656(10) 0.0352(4) Uani 1 1 d . . . . .
H26A H 0.6544 0.4626 0.5213 0.053 Uiso 1 1 calc R U . . .
H26B H 0.6665 0.4055 0.5980 0.053 Uiso 1 1 calc R U . . .
H26C H 0.5907 0.5016 0.5700 0.053 Uiso 1 1 calc R U . . .
C37 C 0.22500(11) 0.61065(18) 0.70027(10) 0.0320(4) Uani 1 1 d D . . . .
C41 C 0.40656(13) 0.1375(2) 0.12486(11) 0.0392(5) Uani 1 1 d . . . . .
C36 C 0.71835(15) 0.2587(2) 1.02749(11) 0.0460(6) Uani 1 1 d . . . . .
H36A H 0.7340 0.2663 1.0787 0.069 Uiso 1 1 calc R U . . .
H36B H 0.7688 0.2793 1.0087 0.069 Uiso 1 1 calc R U . . .
H36C H 0.7004 0.1755 1.0146 0.069 Uiso 1 1 calc R U . . .
B1 B 0.56837(12) 0.26032(17) 0.65281(10) 0.0225(4) Uani 1 1 d . . . . .
C34 C 0.67396(16) 0.4744(2) 1.01599(11) 0.0467(5) Uani 1 1 d . . . . .
H34A H 0.6918 0.4826 1.0671 0.070 Uiso 1 1 calc R U . . .
H34B H 0.6263 0.5306 0.9974 0.070 Uiso 1 1 calc R U . . .
H34C H 0.7235 0.4928 0.9955 0.070 Uiso 1 1 calc R U . . .
C35 C 0.56757(15) 0.3155(3) 1.03038(11) 0.0499(6) Uani 1 1 d . . . . .
H35A H 0.5462 0.2339 1.0169 0.075 Uiso 1 1 calc R U . . .
H35B H 0.5205 0.3738 1.0142 0.075 Uiso 1 1 calc R U . . .
H35C H 0.5874 0.3202 1.0815 0.075 Uiso 1 1 calc R U . . .
C38A C 0.2233(2) 0.7220(3) 0.65002(18) 0.0454(11) Uani 0.680(7) 1 d D U P A 1
H38A H 0.2761 0.7703 0.6665 0.068 Uiso 0.680(7) 1 calc R U P A 1
H38B H 0.1720 0.7717 0.6500 0.068 Uiso 0.680(7) 1 calc R U P A 1
H38C H 0.2208 0.6933 0.6023 0.068 Uiso 0.680(7) 1 calc R U P A 1
C40A C 0.2273(3) 0.6629(5) 0.77172(17) 0.0473(14) Uani 0.703(10) 1 d D U P A 5
H40A H 0.2258 0.5973 0.8049 0.071 Uiso 0.703(10) 1 calc R U P A 5
H40B H 0.1767 0.7155 0.7689 0.071 Uiso 0.703(10) 1 calc R U P A 5
H40C H 0.2808 0.7099 0.7877 0.071 Uiso 0.703(10) 1 calc R U P A 5
C39A C 0.14295(19) 0.5386(4) 0.6728(2) 0.0547(13) Uani 0.664(6) 1 d D U P A 3
H39A H 0.1428 0.5077 0.6260 0.082 Uiso 0.664(6) 1 calc R U P A 3
H39B H 0.0921 0.5906 0.6702 0.082 Uiso 0.664(6) 1 calc R U P A 3
H39C H 0.1407 0.4709 0.7045 0.082 Uiso 0.664(6) 1 calc R U P A 3
C40B C 0.2539(5) 0.7221(8) 0.7443(6) 0.048(3) Uani 0.297(10) 1 d D U P A 6
H40D H 0.2908 0.6981 0.7897 0.071 Uiso 0.297(10) 1 calc R U P A 6
H40E H 0.2027 0.7652 0.7518 0.071 Uiso 0.297(10) 1 calc R U P A 6
H40F H 0.2869 0.7750 0.7200 0.071 Uiso 0.297(10) 1 calc R U P A 6
C39B C 0.1688(5) 0.5341(7) 0.7420(5) 0.060(3) Uani 0.336(6) 1 d D U P A 4
H39D H 0.1539 0.4562 0.7188 0.090 Uiso 0.336(6) 1 calc R U P A 4
H39E H 0.1153 0.5781 0.7431 0.090 Uiso 0.336(6) 1 calc R U P A 4
H39F H 0.2026 0.5208 0.7901 0.090 Uiso 0.336(6) 1 calc R U P A 4
C38B C 0.1656(5) 0.6362(9) 0.6304(3) 0.055(3) Uani 0.320(7) 1 d D U P A 2
H38D H 0.1988 0.6737 0.5996 0.082 Uiso 0.320(7) 1 calc R U P A 2
H38E H 0.1193 0.6912 0.6364 0.082 Uiso 0.320(7) 1 calc R U P A 2
H38F H 0.1398 0.5606 0.6094 0.082 Uiso 0.320(7) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.401(2) . ?
N1 C1 1.421(2) . ?
N1 B1 1.426(2) . ?
F3 C41 1.319(2) . ?
F2 C41 1.335(3) . ?
C21 C20 1.392(2) . ?
C21 C22 1.402(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(2) . ?
C22 C27 1.488(2) . ?
C13 C18 1.404(2) . ?
C13 C14 1.418(2) . ?
C13 C12 1.468(2) . ?
C3 C9 1.386(2) . ?
C3 C2 1.402(2) . ?
C3 C4 1.461(2) . ?
C12 C2 1.389(2) . ?
C12 C11 1.403(2) . ?
F1 C41 1.312(3) . ?
C1 C5 1.386(2) . ?
C1 C4 1.403(2) . ?
C18 C17 1.378(2) . ?
C18 H18 0.9500 . ?
C5 C6 1.390(2) . ?
C5 H5 0.9500 . ?
C20 C19 1.403(2) . ?
C20 C25 1.512(2) . ?
C19 C24 1.405(2) . ?
C19 B1 1.575(2) . ?
C6 C7 1.406(2) . ?
C6 H6 0.9500 . ?
C8 C4 1.391(2) . ?
C8 C7 1.396(2) . ?
C8 H8 0.9500 . ?
C11 C10 1.395(2) . ?
C11 H11 0.9500 . ?
C27 C32 1.397(2) . ?
C27 C28 1.401(2) . ?
C10 C9 1.402(2) . ?
C10 C33 1.540(2) . ?
C9 H9 0.9500 . ?
C23 C24 1.388(2) . ?
C23 H23 0.9500 . ?
C14 C15 1.408(2) . ?
C14 B1 1.555(2) . ?
C17 C16 1.390(3) . ?
C17 H17 0.9500 . ?
C31 C32 1.383(3) . ?
C31 C30 1.384(3) . ?
C31 H31 0.9500 . ?
C24 C26 1.510(2) . ?
C7 C37 1.535(2) . ?
C32 H32 0.9500 . ?
C15 C16 1.386(2) . ?
C15 H15 0.9500 . ?
C28 C29 1.381(3) . ?
C28 H28 0.9500 . ?
C30 C29 1.390(3) . ?
C30 C41 1.493(3) . ?
C16 H16 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C29 H29 0.9500 . ?
C33 C35 1.524(3) . ?
C33 C36 1.530(3) . ?
C33 C34 1.536(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C37 C38B 1.496(5) . ?
C37 C40A 1.509(3) . ?
C37 C39A 1.511(3) . ?
C37 C40B 1.516(6) . ?
C37 C38A 1.576(3) . ?
C37 C39B 1.587(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 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
C2 N1 C1 105.95(13) . . ?
C2 N1 B1 120.53(14) . . ?
C1 N1 B1 133.50(14) . . ?
C20 C21 C22 121.56(16) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 117.53(16) . . ?
C23 C22 C27 120.97(15) . . ?
C21 C22 C27 121.46(15) . . ?
C18 C13 C14 119.65(15) . . ?
C18 C13 C12 121.96(16) . . ?
C14 C13 C12 118.38(15) . . ?
C9 C3 C2 119.23(15) . . ?
C9 C3 C4 134.89(15) . . ?
C2 C3 C4 105.87(14) . . ?
C2 C12 C11 115.79(15) . . ?
C2 C12 C13 118.69(15) . . ?
C11 C12 C13 125.50(15) . . ?
C12 C2 N1 125.42(15) . . ?
C12 C2 C3 123.26(15) . . ?
N1 C2 C3 111.32(14) . . ?
C5 C1 C4 120.71(15) . . ?
C5 C1 N1 129.35(15) . . ?
C4 C1 N1 109.93(14) . . ?
C17 C18 C13 120.85(17) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C1 C5 C6 117.94(15) . . ?
C1 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C21 C20 C19 119.97(15) . . ?
C21 C20 C25 120.32(15) . . ?
C19 C20 C25 119.70(15) . . ?
C20 C19 C24 118.82(15) . . ?
C20 C19 B1 120.18(15) . . ?
C24 C19 B1 120.66(15) . . ?
C5 C6 C7 122.90(15) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C4 C8 C7 120.30(15) . . ?
C4 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C11 C12 122.77(15) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C32 C27 C28 117.37(16) . . ?
C32 C27 C22 121.39(15) . . ?
C28 C27 C22 121.24(15) . . ?
C11 C10 C9 119.29(16) . . ?
C11 C10 C33 121.08(15) . . ?
C9 C10 C33 119.61(15) . . ?
C8 C4 C1 120.30(15) . . ?
C8 C4 C3 132.78(15) . . ?
C1 C4 C3 106.92(14) . . ?
C3 C9 C10 119.64(15) . . ?
C3 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C24 C23 C22 122.17(16) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C15 C14 C13 117.78(15) . . ?
C15 C14 B1 120.59(16) . . ?
C13 C14 B1 121.63(15) . . ?
C18 C17 C16 120.38(16) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C32 C31 C30 120.12(16) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C23 C24 C19 119.87(16) . . ?
C23 C24 C26 120.00(16) . . ?
C19 C24 C26 120.13(16) . . ?
C8 C7 C6 117.83(15) . . ?
C8 C7 C37 122.07(15) . . ?
C6 C7 C37 120.09(15) . . ?
C31 C32 C27 121.56(16) . . ?
C31 C32 H32 119.2 . . ?
C27 C32 H32 119.2 . . ?
C16 C15 C14 121.82(17) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C29 C28 C27 121.23(17) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C31 C30 C29 119.36(17) . . ?
C31 C30 C41 120.81(17) . . ?
C29 C30 C41 119.83(17) . . ?
C15 C16 C17 119.50(16) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 C30 120.35(17) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C35 C33 C36 108.38(17) . . ?
C35 C33 C34 109.24(19) . . ?
C36 C33 C34 108.38(18) . . ?
C35 C33 C10 109.89(16) . . ?
C36 C33 C10 112.03(16) . . ?
C34 C33 C10 108.87(16) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C38B C37 C7 115.4(3) . . ?
C40A C37 C7 113.27(17) . . ?
C39A C37 C7 109.67(19) . . ?
C40B C37 C7 109.3(3) . . ?
C7 C37 C38A 108.65(17) . . ?
C7 C37 C39B 105.8(3) . . ?
F1 C41 F3 106.8(2) . . ?
F1 C41 F2 106.6(2) . . ?
F3 C41 F2 103.15(18) . . ?
F1 C41 C30 113.63(17) . . ?
F3 C41 C30 113.26(17) . . ?
F2 C41 C30 112.62(18) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 B1 C14 115.29(15) . . ?
N1 B1 C19 123.63(15) . . ?
C14 B1 C19 121.07(15) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C38A H38A 109.5 . . ?
C37 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37 C40A H40A 109.5 . . ?
C37 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C37 C39A H39A 109.5 . . ?
C37 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37 C40B H40D 109.5 . . ?
C37 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_su9
_database_code_depnum_ccdc_archive 'CCDC 2323364'
loop_
_audit_author_name
_audit_author_address
'Bochao Su'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H42 B N O'
_chemical_formula_weight         575.56

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'
O O 0.0106 0.0060 '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                   14.8622(9)
_cell_length_b                   10.8648(7)
_cell_length_c                   21.9339(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.551(2)
_cell_angle_gamma                90
_cell_volume                     3535.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2826
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      22.64

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_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            53077
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_av_R_equivalents  0.1423
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.093
_diffrn_reflns_theta_max         24.760
_diffrn_reflns_theta_full        24.760
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6022
_reflns_number_gt                3895
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²+1.6022P] 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         6022
_refine_ls_number_parameters     424
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.033
_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
O1 O 0.78466(12) 0.45713(17) 0.78804(7) 0.0428(5) Uani 1 1 d . . . . .
N1 N 0.78261(11) 0.52667(16) 0.29038(8) 0.0232(4) Uani 1 1 d . . . . .
C8 C 0.79325(14) 0.5172(2) 0.22761(9) 0.0239(5) Uani 1 1 d . . . . .
C11 C 0.72130(14) 0.6255(2) 0.29758(10) 0.0256(5) Uani 1 1 d . . . . .
C22 C 0.80222(14) 0.4634(2) 0.53112(10) 0.0258(5) Uani 1 1 d . . . . .
C23 C 0.86835(15) 0.5306(2) 0.50346(9) 0.0271(5) Uani 1 1 d . . . . .
H23 H 0.9092 0.5790 0.5283 0.033 Uiso 1 1 calc R U . . .
C9 C 0.74275(14) 0.6066(2) 0.19501(10) 0.0258(5) Uani 1 1 d . . . . .
C24 C 0.87642(14) 0.5291(2) 0.44083(10) 0.0259(5) Uani 1 1 d . . . . .
C7 C 0.84661(14) 0.4309(2) 0.20059(10) 0.0261(5) Uani 1 1 d . . . . .
C27 C 0.79533(14) 0.4660(2) 0.59852(10) 0.0273(5) Uani 1 1 d . . . . .
C28 C 0.75404(15) 0.3712(2) 0.62939(10) 0.0302(5) Uani 1 1 d . . . . .
H28 H 0.7275 0.3046 0.6067 0.036 Uiso 1 1 calc R U . . .
C19 C 0.81869(14) 0.4553(2) 0.40337(9) 0.0250(5) Uani 1 1 d . . . . .
C21 C 0.74404(15) 0.3925(2) 0.49323(10) 0.0294(5) Uani 1 1 d . . . . .
H21 H 0.6974 0.3473 0.5107 0.035 Uiso 1 1 calc R U . . .
C20 C 0.75237(14) 0.3860(2) 0.43057(10) 0.0286(5) Uani 1 1 d . . . . .
C6 C 0.89968(14) 0.3454(2) 0.23995(10) 0.0264(5) Uani 1 1 d . . . . .
C10 C 0.69641(14) 0.6763(2) 0.24016(10) 0.0268(5) Uani 1 1 d . . . . .
C1 C 0.89309(14) 0.3527(2) 0.30375(10) 0.0260(5) Uani 1 1 d . . . . .
C32 C 0.83201(16) 0.5614(2) 0.63407(10) 0.0321(6) Uani 1 1 d . . . . .
H32 H 0.8594 0.6283 0.6143 0.039 Uiso 1 1 calc R U . . .
C12 C 0.68600(15) 0.6705(2) 0.35021(11) 0.0301(5) Uani 1 1 d . . . . .
H12 H 0.7030 0.6368 0.3892 0.036 Uiso 1 1 calc R U . . .
C2 C 0.94454(15) 0.2709(2) 0.34113(11) 0.0318(6) Uani 1 1 d . . . . .
H2 H 0.9409 0.2750 0.3842 0.038 Uiso 1 1 calc R U . . .
C30 C 0.78960(15) 0.4669(2) 0.72620(10) 0.0315(6) Uani 1 1 d . . . . .
C31 C 0.83034(16) 0.5631(2) 0.69715(10) 0.0339(6) Uani 1 1 d . . . . .
H31 H 0.8568 0.6293 0.7201 0.041 Uiso 1 1 calc R U . . .
C16 C 0.74466(16) 0.6090(2) 0.13192(10) 0.0343(6) Uani 1 1 d . . . . .
H16 H 0.7107 0.6691 0.1090 0.041 Uiso 1 1 calc R U . . .
C17 C 0.79661(17) 0.5228(2) 0.10177(10) 0.0345(6) Uani 1 1 d . . . . .
C18 C 0.84554(16) 0.4360(2) 0.13638(10) 0.0329(6) Uani 1 1 d . . . . .
H18 H 0.8799 0.3772 0.1158 0.039 Uiso 1 1 calc R U . . .
C29 C 0.75083(15) 0.3720(2) 0.69217(10) 0.0332(6) Uani 1 1 d . . . . .
H29 H 0.7217 0.3067 0.7120 0.040 Uiso 1 1 calc R U . . .
C15 C 0.63575(14) 0.7742(2) 0.23546(11) 0.0321(6) Uani 1 1 d . . . . .
H15 H 0.6197 0.8092 0.1966 0.039 Uiso 1 1 calc R U . . .
C25 C 0.94542(16) 0.6090(2) 0.41253(11) 0.0347(6) Uani 1 1 d . . . . .
H25A H 0.9838 0.6483 0.4449 0.052 Uiso 1 1 calc R U . . .
H25B H 0.9147 0.6724 0.3872 0.052 Uiso 1 1 calc R U . . .
H25C H 0.9827 0.5583 0.3871 0.052 Uiso 1 1 calc R U . . .
C5 C 0.95550(15) 0.2563(2) 0.21619(11) 0.0341(6) Uani 1 1 d . . . . .
H5 H 0.9594 0.2503 0.1732 0.041 Uiso 1 1 calc R U . . .
C14 C 0.59877(15) 0.8208(2) 0.28716(11) 0.0334(6) Uani 1 1 d . . . . .
C13 C 0.62499(15) 0.7668(2) 0.34368(11) 0.0348(6) Uani 1 1 d . . . . .
H13 H 0.5996 0.7978 0.3793 0.042 Uiso 1 1 calc R U . . .
C4 C 1.00487(16) 0.1771(2) 0.25401(12) 0.0394(6) Uani 1 1 d . . . . .
H4 H 1.0423 0.1169 0.2370 0.047 Uiso 1 1 calc R U . . .
C3 C 1.00045(16) 0.1846(2) 0.31679(12) 0.0377(6) Uani 1 1 d . . . . .
H3 H 1.0355 0.1309 0.3429 0.045 Uiso 1 1 calc R U . . .
C26 C 0.68949(17) 0.3050(3) 0.39133(11) 0.0423(7) Uani 1 1 d . . . . .
H26A H 0.6544 0.3559 0.3617 0.063 Uiso 1 1 calc R U . . .
H26B H 0.6485 0.2616 0.4173 0.063 Uiso 1 1 calc R U . . .
H26C H 0.7248 0.2449 0.3696 0.063 Uiso 1 1 calc R U . . .
C38 C 0.52757(16) 0.9226(2) 0.28395(13) 0.0427(7) Uani 1 1 d . . . . .
C34 C 0.79787(19) 0.5245(2) 0.03170(11) 0.0466(7) Uani 1 1 d D . . . .
C33 C 0.8299(2) 0.5499(3) 0.82463(11) 0.0487(7) Uani 1 1 d . . . . .
H33A H 0.8940 0.5506 0.8166 0.073 Uiso 1 1 calc R U . . .
H33B H 0.8233 0.5321 0.8679 0.073 Uiso 1 1 calc R U . . .
H33C H 0.8034 0.6304 0.8145 0.073 Uiso 1 1 calc R U . . .
B1 B 0.82984(16) 0.4472(2) 0.33277(11) 0.0253(6) Uani 1 1 d . . . . .
C40 C 0.5172(2) 0.9813(3) 0.22032(14) 0.0563(8) Uani 1 1 d . . . . .
H40A H 0.5748 1.0174 0.2102 0.084 Uiso 1 1 calc R U . . .
H40B H 0.4710 1.0457 0.2201 0.084 Uiso 1 1 calc R U . . .
H40C H 0.4991 0.9182 0.1901 0.084 Uiso 1 1 calc R U . . .
C39 C 0.5522(2) 1.0240(3) 0.32993(16) 0.0625(9) Uani 1 1 d . . . . .
H39A H 0.5532 0.9902 0.3714 0.094 Uiso 1 1 calc R U . . .
H39B H 0.5074 1.0901 0.3257 0.094 Uiso 1 1 calc R U . . .
H39C H 0.6119 1.0568 0.3223 0.094 Uiso 1 1 calc R U . . .
C41 C 0.43711(17) 0.8639(3) 0.29744(17) 0.0651(9) Uani 1 1 d . . . . .
H41A H 0.4231 0.7974 0.2682 0.098 Uiso 1 1 calc R U . . .
H41B H 0.3895 0.9263 0.2938 0.098 Uiso 1 1 calc R U . . .
H41C H 0.4409 0.8303 0.3390 0.098 Uiso 1 1 calc R U . . .
C37A C 0.8605(3) 0.4240(3) 0.00716(13) 0.0575(13) Uani 0.864(7) 1 d D . P A 5
H37A H 0.9217 0.4350 0.0256 0.086 Uiso 0.864(7) 1 calc R U P A 5
H37B H 0.8612 0.4312 -0.0373 0.086 Uiso 0.864(7) 1 calc R U P A 5
H37C H 0.8380 0.3425 0.0177 0.086 Uiso 0.864(7) 1 calc R U P A 5
C36A C 0.8304(3) 0.6485(3) 0.01099(15) 0.0676(17) Uani 0.873(8) 1 d D . P A 3
H36A H 0.7896 0.7128 0.0240 0.101 Uiso 0.873(8) 1 calc R U P A 3
H36B H 0.8314 0.6493 -0.0336 0.101 Uiso 0.873(8) 1 calc R U P A 3
H36C H 0.8913 0.6637 0.0291 0.101 Uiso 0.873(8) 1 calc R U P A 3
C35A C 0.7027(3) 0.4955(4) 0.00446(15) 0.0649(14) Uani 0.848(7) 1 d D . P A 1
H35A H 0.6835 0.4153 0.0194 0.097 Uiso 0.848(7) 1 calc R U P A 1
H35B H 0.7030 0.4933 -0.0402 0.097 Uiso 0.848(7) 1 calc R U P A 1
H35C H 0.6609 0.5593 0.0167 0.097 Uiso 0.848(7) 1 calc R U P A 1
C37B C 0.7637(19) 0.4061(15) 0.0016(11) 0.073(9) Uiso 0.136(7) 1 d D . P A 6
H37D H 0.7958 0.3359 0.0207 0.109 Uiso 0.136(7) 1 calc R U P A 6
H37E H 0.7743 0.4084 -0.0420 0.109 Uiso 0.136(7) 1 calc R U P A 6
H37F H 0.6990 0.3977 0.0068 0.109 Uiso 0.136(7) 1 calc R U P A 6
C36B C 0.8918(8) 0.573(2) 0.0176(9) 0.040(7) Uiso 0.127(8) 1 d D . P A 4
H36D H 0.9028 0.6519 0.0380 0.060 Uiso 0.127(8) 1 calc R U P A 4
H36E H 0.8947 0.5829 -0.0266 0.060 Uiso 0.127(8) 1 calc R U P A 4
H36F H 0.9378 0.5133 0.0325 0.060 Uiso 0.127(8) 1 calc R U P A 4
C35B C 0.7427(14) 0.6372(15) 0.0059(9) 0.062(7) Uiso 0.152(7) 1 d D . P A 2
H35D H 0.6784 0.6235 0.0109 0.093 Uiso 0.152(7) 1 calc R U P A 2
H35E H 0.7526 0.6474 -0.0376 0.093 Uiso 0.152(7) 1 calc R U P A 2
H35F H 0.7624 0.7117 0.0281 0.093 Uiso 0.152(7) 1 calc R U P A 2


_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
O1 C30 1.367(3) . ?
O1 C33 1.430(3) . ?
N1 C8 1.399(3) . ?
N1 B1 1.422(3) . ?
N1 C11 1.423(3) . ?
C8 C7 1.385(3) . ?
C8 C9 1.397(3) . ?
C11 C12 1.387(3) . ?
C11 C10 1.404(3) . ?
C22 C23 1.393(3) . ?
C22 C21 1.394(3) . ?
C22 C27 1.488(3) . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C9 C16 1.386(3) . ?
C9 C10 1.454(3) . ?
C24 C19 1.402(3) . ?
C24 C25 1.507(3) . ?
C7 C18 1.409(3) . ?
C7 C6 1.465(3) . ?
C27 C32 1.388(3) . ?
C27 C28 1.395(3) . ?
C28 C29 1.381(3) . ?
C28 H28 0.9500 . ?
C19 C20 1.402(3) . ?
C19 B1 1.570(3) . ?
C21 C20 1.389(3) . ?
C21 H21 0.9500 . ?
C20 C26 1.514(3) . ?
C6 C5 1.397(3) . ?
C6 C1 1.411(3) . ?
C10 C15 1.394(3) . ?
C1 C2 1.403(3) . ?
C1 B1 1.555(3) . ?
C32 C31 1.385(3) . ?
C32 H32 0.9500 . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C30 C29 1.379(3) . ?
C30 C31 1.382(3) . ?
C31 H31 0.9500 . ?
C16 C17 1.404(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 C34 1.538(3) . ?
C18 H18 0.9500 . ?
C29 H29 0.9500 . ?
C15 C14 1.386(3) . ?
C15 H15 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C5 C4 1.375(3) . ?
C5 H5 0.9500 . ?
C14 C13 1.405(3) . ?
C14 C38 1.529(3) . ?
C13 H13 0.9500 . ?
C4 C3 1.385(3) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C38 C39 1.523(4) . ?
C38 C41 1.533(4) . ?
C38 C40 1.533(4) . ?
C34 C36A 1.510(4) . ?
C34 C37B 1.518(8) . ?
C34 C35A 1.533(4) . ?
C34 C36B 1.540(8) . ?
C34 C37A 1.552(4) . ?
C34 C35B 1.560(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 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
C30 O1 C33 116.7(2) . . ?
C8 N1 B1 121.16(19) . . ?
C8 N1 C11 106.07(17) . . ?
B1 N1 C11 132.77(19) . . ?
C7 C8 C9 123.8(2) . . ?
C7 C8 N1 124.98(19) . . ?
C9 C8 N1 111.26(19) . . ?
C12 C11 C10 121.0(2) . . ?
C12 C11 N1 129.54(19) . . ?
C10 C11 N1 109.41(18) . . ?
C23 C22 C21 117.3(2) . . ?
C23 C22 C27 121.1(2) . . ?
C21 C22 C27 121.6(2) . . ?
C24 C23 C22 122.1(2) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C16 C9 C8 118.7(2) . . ?
C16 C9 C10 135.2(2) . . ?
C8 C9 C10 106.02(18) . . ?
C23 C24 C19 120.0(2) . . ?
C23 C24 C25 120.3(2) . . ?
C19 C24 C25 119.70(19) . . ?
C8 C7 C18 115.5(2) . . ?
C8 C7 C6 118.62(19) . . ?
C18 C7 C6 125.9(2) . . ?
C32 C27 C28 116.6(2) . . ?
C32 C27 C22 121.5(2) . . ?
C28 C27 C22 121.9(2) . . ?
C29 C28 C27 121.5(2) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C24 C19 C20 118.6(2) . . ?
C24 C19 B1 120.8(2) . . ?
C20 C19 B1 120.63(19) . . ?
C20 C21 C22 121.9(2) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 C26 120.2(2) . . ?
C19 C20 C26 119.7(2) . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 C7 122.0(2) . . ?
C1 C6 C7 118.8(2) . . ?
C15 C10 C11 120.0(2) . . ?
C15 C10 C9 132.8(2) . . ?
C11 C10 C9 107.22(19) . . ?
C2 C1 C6 118.4(2) . . ?
C2 C1 B1 120.0(2) . . ?
C6 C1 B1 121.58(19) . . ?
C31 C32 C27 122.7(2) . . ?
C31 C32 H32 118.7 . . ?
C27 C32 H32 118.7 . . ?
C13 C12 C11 117.3(2) . . ?
C13 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
O1 C30 C29 115.6(2) . . ?
O1 C30 C31 124.6(2) . . ?
C29 C30 C31 119.7(2) . . ?
C30 C31 C32 119.1(2) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C9 C16 C17 120.2(2) . . ?
C9 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 118.7(2) . . ?
C18 C17 C34 121.1(2) . . ?
C16 C17 C34 120.2(2) . . ?
C17 C18 C7 123.1(2) . . ?
C17 C18 H18 118.4 . . ?
C7 C18 H18 118.4 . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C14 C15 C10 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
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 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 C38 122.3(2) . . ?
C13 C14 C38 119.7(2) . . ?
C12 C13 C14 123.4(2) . . ?
C12 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C39 C38 C14 110.8(2) . . ?
C39 C38 C41 110.5(3) . . ?
C14 C38 C41 107.6(2) . . ?
C39 C38 C40 108.0(2) . . ?
C14 C38 C40 111.9(2) . . ?
C41 C38 C40 108.0(2) . . ?
C36A C34 C17 109.6(2) . . ?
C37B C34 C17 113.6(10) . . ?
C35A C34 C17 108.6(2) . . ?
C17 C34 C36B 105.8(8) . . ?
C17 C34 C37A 112.5(2) . . ?
C17 C34 C35B 109.4(8) . . ?
O1 C33 H33A 109.5 . . ?
O1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 B1 C1 114.84(19) . . ?
N1 B1 C19 122.2(2) . . ?
C1 B1 C19 122.95(19) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C37A H37A 109.5 . . ?
C34 C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C34 C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C34 C36A H36A 109.5 . . ?
C34 C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C34 C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C34 C35A H35A 109.5 . . ?
C34 C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34 C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34 C37B H37D 109.5 . . ?
C34 C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C34 C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C34 C36B H36D 109.5 . . ?
C34 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C34 C35B H35D 109.5 . . ?
C34 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.055




####################################################################### 
# 
# 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_su3
_database_code_depnum_ccdc_archive 'CCDC 2323366'
loop_
_audit_author_name
_audit_author_address
'Bochao Su'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H40 B N O'
_chemical_formula_weight         513.50

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

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

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

_cell_length_a                   12.0376(4)
_cell_length_b                   14.4626(6)
_cell_length_c                   36.6607(14)
_cell_angle_alpha                80.6120(10)
_cell_angle_beta                 84.7510(10)
_cell_angle_gamma                88.9060(10)
_cell_volume                     6270.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7214
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      23.13

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_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            96856
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_av_R_equivalents  0.1185
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.838
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22955
_reflns_number_gt                13482
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²+5.5626P] 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         22955
_refine_ls_number_parameters     1445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.1880
_refine_ls_wR_factor_gt          0.1562
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
O2 O 1.30585(17) 0.90818(17) 0.76403(6) 0.0342(6) Uani 1 1 d . . . . .
O4 O 0.70606(18) 1.22402(16) 0.73573(6) 0.0362(6) Uani 1 1 d . . . . .
N4 N 0.97654(19) 1.03477(17) 0.86030(7) 0.0208(6) Uani 1 1 d . . . . .
O3 O 0.8165(2) 0.74166(16) 0.74084(7) 0.0417(6) Uani 1 1 d . . . . .
N1 N 0.43021(19) 0.36750(17) 0.63991(7) 0.0224(6) Uani 1 1 d . . . . .
N2 N 1.03400(19) 0.88080(18) 0.63348(7) 0.0232(6) Uani 1 1 d . . . . .
O1 O 0.14219(19) 0.51308(18) 0.76819(7) 0.0466(7) Uani 1 1 d . . . . .
N3 N 0.5426(2) 0.49453(18) 0.87116(7) 0.0257(6) Uani 1 1 d . . . . .
C114 C 1.0736(2) 1.0866(2) 0.84693(8) 0.0220(7) Uani 1 1 d . . . . .
C108 C 1.1105(2) 0.9978(2) 0.90153(8) 0.0234(7) Uani 1 1 d . . . . .
C103 C 1.0016(2) 0.9795(2) 0.89439(8) 0.0224(7) Uani 1 1 d . . . . .
C1 C 0.4657(2) 0.3158(2) 0.61095(8) 0.0226(7) Uani 1 1 d . . . . .
C55 C 1.2435(2) 0.8299(2) 0.63472(8) 0.0223(7) Uani 1 1 d . . . . .
C120 C 0.8897(2) 1.1187(2) 0.80470(8) 0.0230(7) Uani 1 1 d . . . . .
C49 C 1.0214(2) 0.9391(2) 0.70552(8) 0.0224(7) Uani 1 1 d . . . . .
C6 C 0.5777(2) 0.3373(2) 0.59849(8) 0.0234(7) Uani 1 1 d . . . . .
C11 C 0.5232(2) 0.4818(2) 0.67011(8) 0.0242(7) Uani 1 1 d . . . . .
C84 C 0.4443(2) 0.5458(2) 0.86441(9) 0.0264(7) Uani 1 1 d . . . . .
C48 C 0.9356(2) 0.9164(2) 0.64969(9) 0.0234(7) Uani 1 1 d . . . . .
C12 C 0.5218(2) 0.4217(2) 0.64437(8) 0.0209(7) Uani 1 1 d . . . . .
C109 C 1.1571(2) 1.0671(2) 0.87105(8) 0.0236(7) Uani 1 1 d . . . . .
C113 C 1.0859(2) 1.1505(2) 0.81415(8) 0.0228(7) Uani 1 1 d . . . . .
C121 C 0.7668(2) 0.9930(2) 0.85591(8) 0.0227(7) Uani 1 1 d . . . . .
C78 C 0.3980(2) 0.4275(2) 0.91210(9) 0.0268(7) Uani 1 1 d . . . . .
C54 C 1.1223(2) 0.8991(2) 0.69107(8) 0.0225(7) Uani 1 1 d . . . . .
C73 C 0.5121(2) 0.4203(2) 0.90091(9) 0.0260(7) Uani 1 1 d . . . . .
C43 C 0.8492(2) 0.9199(2) 0.62613(8) 0.0239(7) Uani 1 1 d . . . . .
C20 C 0.1885(2) 0.2320(2) 0.67020(9) 0.0273(7) Uani 1 1 d . . . . .
C116 C 0.9987(3) 1.2240(2) 0.75682(9) 0.0265(7) Uani 1 1 d . . . . .
H00V H 1.0685 1.2507 0.7467 0.032 Uiso 1 1 calc R U . . .
C118 C 0.8038(3) 1.2038(2) 0.75168(9) 0.0273(7) Uani 1 1 d . . . . .
C47 C 0.9231(2) 0.9449(2) 0.68398(8) 0.0234(7) Uani 1 1 d . . . . .
C8 C 0.7103(2) 0.4564(2) 0.61955(9) 0.0255(7) Uani 1 1 d . . . . .
H00Y H 0.7732 0.4465 0.6030 0.031 Uiso 1 1 calc R U . . .
C115 C 0.9923(2) 1.1653(2) 0.79124(8) 0.0233(7) Uani 1 1 d . . . . .
C119 C 0.7978(2) 1.1398(2) 0.78409(9) 0.0247(7) Uani 1 1 d . . . . .
H010 H 0.7290 1.1091 0.7927 0.030 Uiso 1 1 calc R U . . .
C011 C 0.7570(2) 0.4696(2) 0.86111(9) 0.0254(7) Uani 1 1 d . . . . .
C7 C 0.6130(2) 0.4068(2) 0.61971(8) 0.0242(7) Uani 1 1 d . . . . .
C9 C 0.7155(2) 0.5213(2) 0.64391(9) 0.0255(7) Uani 1 1 d . . . . .
C44 C 0.7448(2) 0.9506(2) 0.63840(8) 0.0257(7) Uani 1 1 d . . . . .
H014 H 0.6851 0.9531 0.6230 0.031 Uiso 1 1 calc R U . . .
C52 C 1.2106(2) 0.9217(2) 0.74590(9) 0.0254(7) Uani 1 1 d . . . . .
C53 C 1.2138(2) 0.8909(2) 0.71208(8) 0.0246(7) Uani 1 1 d . . . . .
H016 H 1.2806 0.8632 0.7028 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4648(2) 0.2090(2) 0.56850(9) 0.0283(8) Uani 1 1 d . . . . .
H017 H 0.4259 0.1650 0.5578 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6230(3) 0.5312(2) 0.66882(9) 0.0286(7) Uani 1 1 d . . . . .
H018 H 0.6279 0.5736 0.6858 0.034 Uiso 1 1 calc R U . . .
C60 C 1.2657(2) 0.7337(2) 0.64137(9) 0.0287(7) Uani 1 1 d . . . . .
C24 C 0.1530(2) 0.3696(2) 0.62582(9) 0.0291(8) Uani 1 1 d . . . . .
C110 C 1.2581(2) 1.1146(2) 0.86276(9) 0.0269(7) Uani 1 1 d . . . . .
H01B H 1.3158 1.1014 0.8789 0.032 Uiso 1 1 calc R U . . .
C37 C 1.0082(2) 0.8621(2) 0.59825(8) 0.0235(7) Uani 1 1 d . . . . .
C86 C 0.6376(3) 0.6056(2) 0.81836(9) 0.0280(7) Uani 1 1 d . . . . .
C4 C 0.5762(2) 0.2274(2) 0.55570(9) 0.0271(7) Uani 1 1 d . . . . .
C42 C 0.8970(2) 0.8856(2) 0.59300(8) 0.0243(7) Uani 1 1 d . . . . .
C5 C 0.6324(2) 0.2932(2) 0.57122(9) 0.0276(7) Uani 1 1 d . . . . .
H01G H 0.7082 0.3075 0.5630 0.033 Uiso 1 1 calc R U . . .
C19 C 0.2189(2) 0.3225(2) 0.65279(9) 0.0248(7) Uani 1 1 d . . . . .
C51 C 1.1137(2) 0.9636(2) 0.75937(9) 0.0279(7) Uani 1 1 d . . . . .
H01I H 1.1113 0.9868 0.7822 0.034 Uiso 1 1 calc R U . . .
C68 C 0.6112(2) 1.0149(2) 0.68530(9) 0.0274(7) Uani 1 1 d . . . . .
C126 C 0.7411(3) 0.9100(2) 0.84313(9) 0.0289(8) Uani 1 1 d . . . . .
C117 C 0.9061(3) 1.2443(2) 0.73710(9) 0.0290(8) Uani 1 1 d . . . . .
H01L H 0.9120 1.2853 0.7140 0.035 Uiso 1 1 calc R U . . .
C50 C 1.0211(2) 0.9714(2) 0.73939(9) 0.0265(7) Uani 1 1 d . . . . .
H01M H 0.9552 0.9996 0.7490 0.032 Uiso 1 1 calc R U . . .
C45 C 0.7267(2) 0.9780(2) 0.67335(9) 0.0267(7) Uani 1 1 d . . . . .
C82 C 0.3309(3) 0.6668(2) 0.83626(9) 0.0321(8) Uani 1 1 d . . . . .
H01O H 0.3215 0.7209 0.8183 0.038 Uiso 1 1 calc R U . . .
C2 C 0.4082(2) 0.2515(2) 0.59589(9) 0.0267(7) Uani 1 1 d . . . . .
H01P H 0.3325 0.2370 0.6041 0.032 Uiso 1 1 calc R U . . .
C46 C 0.8158(2) 0.9755(2) 0.69518(9) 0.0258(7) Uani 1 1 d . . . . .
H01Q H 0.8034 0.9954 0.7187 0.031 Uiso 1 1 calc R U . . .
C74 C 0.5765(3) 0.3485(2) 0.91763(9) 0.0291(8) Uani 1 1 d . . . . .
H01R H 0.6539 0.3439 0.9103 0.035 Uiso 1 1 calc R U . . .
C01S C 0.8005(3) 0.3988(2) 0.84185(9) 0.0302(8) Uani 1 1 d . . . . .
C122 C 0.6886(2) 1.0283(2) 0.88078(9) 0.0278(7) Uani 1 1 d . . . . .
C112 C 1.1889(2) 1.1972(2) 0.80697(9) 0.0261(7) Uani 1 1 d . . . . .
H01U H 1.2010 1.2417 0.7849 0.031 Uiso 1 1 calc R U . . .
C85 C 0.5358(3) 0.6524(2) 0.81170(9) 0.0288(7) Uani 1 1 d . . . . .
C18 C 0.3282(2) 0.4356(2) 0.69220(9) 0.0257(7) Uani 1 1 d . . . . .
C41 C 0.8531(3) 0.8744(2) 0.56015(9) 0.0293(8) Uani 1 1 d . . . . .
H01X H 0.7776 0.8910 0.5566 0.035 Uiso 1 1 calc R U . . .
C111 C 1.2749(2) 1.1814(2) 0.83079(9) 0.0280(7) Uani 1 1 d . . . . .
C56 C 1.3228(3) 0.8887(2) 0.61234(9) 0.0310(8) Uani 1 1 d . . . . .
C38 C 1.0765(3) 0.8252(2) 0.57148(9) 0.0279(7) Uani 1 1 d . . . . .
H020 H 1.1518 0.8081 0.5751 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2319(3) 0.4416(2) 0.71716(9) 0.0279(7) Uani 1 1 d . . . . .
H021 H 0.1675 0.4061 0.7155 0.033 Uiso 1 1 calc R U . . .
C83 C 0.4365(3) 0.6229(2) 0.83678(9) 0.0282(7) Uani 1 1 d . . . . .
C75 C 0.5239(3) 0.2836(2) 0.94543(9) 0.0309(8) Uani 1 1 d . . . . .
H023 H 0.5675 0.2339 0.9572 0.037 Uiso 1 1 calc R U . . .
C107 C 1.1535(3) 0.9519(2) 0.93382(9) 0.0296(8) Uani 1 1 d . . . . .
H024 H 1.2276 0.9645 0.9386 0.035 Uiso 1 1 calc R U . . .
C79 C 0.3546(3) 0.5092(2) 0.88878(9) 0.0286(7) Uani 1 1 d . . . . .
C90 C 0.5318(3) 0.7238(2) 0.78078(9) 0.0354(8) Uani 1 1 d . . . . .
H026 H 0.4631 0.7545 0.7757 0.042 Uiso 1 1 calc R U . . .
C87 C 0.7337(3) 0.6350(2) 0.79458(9) 0.0307(8) Uani 1 1 d . . . . .
H027 H 0.8033 0.6052 0.7992 0.037 Uiso 1 1 calc R U . . .
C105 C 0.9799(3) 0.8713(2) 0.95030(9) 0.0326(8) Uani 1 1 d . . . . .
H028 H 0.9350 0.8272 0.9672 0.039 Uiso 1 1 calc R U . . .
C81 C 0.2394(3) 0.6342(2) 0.86106(10) 0.0319(8) Uani 1 1 d . . . . .
C77 C 0.3481(3) 0.3607(2) 0.93978(9) 0.0307(8) Uani 1 1 d . . . . .
H02D H 0.2706 0.3653 0.9470 0.037 Uiso 1 1 calc R U . . .
C106 C 1.0888(3) 0.8881(3) 0.95895(9) 0.0326(8) Uani 1 1 d . . . . .
C40 C 0.9198(3) 0.8387(2) 0.53256(9) 0.0305(8) Uani 1 1 d . . . . .
C13 C 0.4237(3) 0.4877(2) 0.69574(9) 0.0274(7) Uani 1 1 d . . . . .
C104 C 0.9352(3) 0.9154(2) 0.91861(9) 0.0284(8) Uani 1 1 d . . . . .
H02E H 0.8615 0.9024 0.9136 0.034 Uiso 1 1 calc R U . . .
C134 C 1.3816(3) 1.2395(2) 0.82134(10) 0.0342(8) Uani 1 1 d . . . . .
C32 C 0.8239(3) 0.5758(2) 0.64450(9) 0.0314(8) Uani 1 1 d . . . . .
C02H C 0.8108(3) 0.4893(2) 0.89126(9) 0.0313(8) Uani 1 1 d . . . . .
C23 C 0.0581(3) 0.3264(3) 0.61716(10) 0.0343(8) Uani 1 1 d . . . . .
H02I H 0.0141 0.3587 0.5989 0.041 Uiso 1 1 calc R U . . .
C22 C 0.0272(3) 0.2374(2) 0.63481(9) 0.0324(8) Uani 1 1 d . . . . .
C21 C 0.0935(3) 0.1906(2) 0.66074(9) 0.0335(8) Uani 1 1 d . . . . .
H02K H 0.0740 0.1288 0.6724 0.040 Uiso 1 1 calc R U . . .
C76 C 0.4101(3) 0.2869(2) 0.95726(9) 0.0288(8) Uani 1 1 d . . . . .
C69 C 0.5944(3) 1.0199(2) 0.72681(9) 0.0333(8) Uani 1 1 d . . . . .
H02A H 0.6104 0.9585 0.7411 0.050 Uiso 1 1 calc R U . . .
H02B H 0.5171 1.0378 0.7333 0.050 Uiso 1 1 calc R U . . .
H02C H 0.6450 1.0667 0.7326 0.050 Uiso 1 1 calc R U . . .
C16 C 0.2314(3) 0.4989(2) 0.74379(9) 0.0345(8) Uani 1 1 d . . . . .
C02O C 0.8954(3) 0.3495(2) 0.85316(10) 0.0368(9) Uani 1 1 d . . . . .
H02O H 0.9240 0.3014 0.8401 0.044 Uiso 1 1 calc R U . . .
C88 C 0.7284(3) 0.7057(2) 0.76503(9) 0.0338(8) Uani 1 1 d . . . . .
C80 C 0.2519(3) 0.5531(2) 0.88708(10) 0.0329(8) Uani 1 1 d . . . . .
H02Q H 0.1900 0.5284 0.9035 0.040 Uiso 1 1 calc R U . . .
C39 C 1.0300(3) 0.8146(2) 0.53944(9) 0.0330(8) Uani 1 1 d . . . . .
H02R H 1.0755 0.7894 0.5209 0.040 Uiso 1 1 calc R U . . .
C58 C 1.4420(3) 0.7556(3) 0.60384(9) 0.0375(9) Uani 1 1 d . . . . .
C125 C 0.6402(3) 0.8643(3) 0.85569(10) 0.0363(9) Uani 1 1 d . . . . .
H02T H 0.6246 0.8076 0.8472 0.044 Uiso 1 1 calc R U . . .
C57 C 1.4201(3) 0.8503(3) 0.59731(9) 0.0360(9) Uani 1 1 d . . . . .
H02U H 1.4730 0.8908 0.5821 0.043 Uiso 1 1 calc R U . . .
C89 C 0.6265(3) 0.7493(2) 0.75789(10) 0.0374(9) Uani 1 1 d . . . . .
H02V H 0.6227 0.7971 0.7369 0.045 Uiso 1 1 calc R U . . .
C28 C 0.6372(3) 0.1788(2) 0.52525(9) 0.0315(8) Uani 1 1 d . . . . .
C94 C 0.3536(3) 0.2123(3) 0.98719(9) 0.0349(8) Uani 1 1 d . . . . .
C59 C 1.3638(3) 0.6977(3) 0.62604(10) 0.0365(9) Uani 1 1 d . . . . .
H02Y H 1.3775 0.6322 0.6309 0.044 Uiso 1 1 calc R U . . .
C123 C 0.5888(3) 0.9811(3) 0.89254(9) 0.0360(9) Uani 1 1 d . . . . .
H02Z H 0.5368 1.0056 0.9096 0.043 Uiso 1 1 calc R U . . .
C030 C 0.9493(3) 0.3685(2) 0.88288(10) 0.0370(9) Uani 1 1 d . . . . .
C14 C 0.4203(3) 0.5439(3) 0.72383(10) 0.0380(9) Uani 1 1 d . . . . .
H031 H 0.4845 0.5785 0.7266 0.046 Uiso 1 1 calc R U . . .
C124 C 0.5629(3) 0.8994(3) 0.88003(9) 0.0367(9) Uani 1 1 d . . . . .
C033 C 0.9040(3) 0.4378(3) 0.90193(10) 0.0374(9) Uani 1 1 d . . . . .
H033 H 0.9380 0.4503 0.9230 0.045 Uiso 1 1 calc R U . . .
C72 C 1.3210(3) 0.9661(3) 0.79122(10) 0.0390(9) Uani 1 1 d . . . . .
H03A H 1.3127 1.0321 0.7803 0.058 Uiso 1 1 calc R U . . .
H03B H 1.3958 0.9557 0.7997 0.058 Uiso 1 1 calc R U . . .
H03C H 1.2649 0.9504 0.8124 0.058 Uiso 1 1 calc R U . . .
C26 C 0.2604(3) 0.1770(3) 0.69758(10) 0.0409(9) Uani 1 1 d . . . . .
H7AA H 0.3206 0.1460 0.6842 0.061 Uiso 1 1 calc R U . . .
H H 0.2150 0.1297 0.7143 0.061 Uiso 1 1 calc R U . . .
HA H 0.2925 0.2195 0.7120 0.061 Uiso 1 1 calc R U . . .
C31 C 0.7410(3) 0.1287(3) 0.54016(11) 0.0438(10) Uani 1 1 d . . . . .
H8AA H 0.7928 0.1750 0.5456 0.066 Uiso 1 1 calc R U . . .
HB H 0.7775 0.0941 0.5215 0.066 Uiso 1 1 calc R U . . .
HC H 0.7190 0.0849 0.5629 0.066 Uiso 1 1 calc R U . . .
C71 C 0.5976(3) 1.1132(3) 0.66327(11) 0.0459(10) Uani 1 1 d . . . . .
H03D H 0.6583 1.1533 0.6675 0.069 Uiso 1 1 calc R U . . .
H03E H 0.5258 1.1398 0.6714 0.069 Uiso 1 1 calc R U . . .
H03F H 0.5999 1.1096 0.6368 0.069 Uiso 1 1 calc R U . . .
C127 C 0.8217(3) 0.8694(3) 0.81597(11) 0.0431(10) Uani 1 1 d . . . . .
H03S H 0.7995 0.8886 0.7908 0.065 Uiso 1 1 calc R U . . .
H03T H 0.8210 0.8009 0.8221 0.065 Uiso 1 1 calc R U . . .
H03U H 0.8969 0.8924 0.8174 0.065 Uiso 1 1 calc R U . . .
C98 C 0.1259(3) 0.6842(3) 0.85942(11) 0.0402(9) Uani 1 1 d . . . . .
C70 C 0.5188(3) 0.9515(3) 0.67692(11) 0.0441(10) Uani 1 1 d . . . . .
H03G H 0.5200 0.9536 0.6500 0.066 Uiso 1 1 calc R U . . .
H03H H 0.4461 0.9736 0.6865 0.066 Uiso 1 1 calc R U . . .
H03I H 0.5313 0.8870 0.6889 0.066 Uiso 1 1 calc R U . . .
C36 C 0.0469(3) 0.4564(3) 0.76936(11) 0.0419(9) Uani 1 1 d . . . . .
H9AA H 0.0190 0.4650 0.7447 0.063 Uiso 1 1 calc R U . . .
HD H -0.0113 0.4746 0.7874 0.063 Uiso 1 1 calc R U . . .
HE H 0.0669 0.3905 0.7768 0.063 Uiso 1 1 calc R U . . .
C128 C 0.7132(3) 1.1170(3) 0.89508(11) 0.0438(10) Uani 1 1 d . . . . .
H03V H 0.7807 1.1081 0.9083 0.066 Uiso 1 1 calc R U . . .
H03W H 0.6503 1.1320 0.9121 0.066 Uiso 1 1 calc R U . . .
H03X H 0.7247 1.1685 0.8742 0.066 Uiso 1 1 calc R U . . .
C130 C 1.1294(3) 0.8390(3) 0.99540(10) 0.0434(10) Uani 1 1 d . . . . .
B1 B 0.3262(3) 0.3730(3) 0.66162(10) 0.0234(8) Uani 1 1 d . . . . .
C15 C 0.3261(3) 0.5494(3) 0.74717(11) 0.0435(10) Uani 1 1 d . . . . .
H0BA H 0.3252 0.5881 0.7658 0.052 Uiso 1 1 calc R U . . .
B2 B 1.1324(3) 0.8697(3) 0.65236(10) 0.0244(8) Uani 1 1 d . . . . .
C64 C 0.8781(3) 0.8299(3) 0.49506(10) 0.0413(9) Uani 1 1 d . . . . .
B4 B 0.8782(3) 1.0471(2) 0.84108(10) 0.0222(8) Uani 1 1 d . . . . .
C102 C 0.9233(3) 0.7012(3) 0.74620(11) 0.0474(10) Uani 1 1 d . . . . .
H03Z H 0.9784 0.7326 0.7271 0.071 Uiso 1 1 calc R U . . .
HF H 0.9212 0.6344 0.7444 0.071 Uiso 1 1 calc R U . . .
HG H 0.9441 0.7086 0.7708 0.071 Uiso 1 1 calc R U . . .
C63 C 1.1813(3) 0.6694(3) 0.66545(12) 0.0482(10) Uani 1 1 d . . . . .
H03J H 1.1718 0.6864 0.6904 0.072 Uiso 1 1 calc R U . . .
H03K H 1.2076 0.6044 0.6671 0.072 Uiso 1 1 calc R U . . .
H03L H 1.1097 0.6756 0.6545 0.072 Uiso 1 1 calc R U . . .
C30 C 0.6724(3) 0.2526(3) 0.49161(10) 0.0463(10) Uani 1 1 d . . . . .
H1BA H 0.6066 0.2874 0.4830 0.069 Uiso 1 1 calc R U . . .
HH H 0.7081 0.2217 0.4717 0.069 Uiso 1 1 calc R U . . .
HI H 0.7253 0.2960 0.4986 0.069 Uiso 1 1 calc R U . . .
C35 C 0.8009(3) 0.6681(3) 0.65922(12) 0.0490(11) Uani 1 1 d . . . . .
H2BA H 0.7472 0.7055 0.6444 0.073 Uiso 1 1 calc R U . . .
HJ H 0.8706 0.7031 0.6575 0.073 Uiso 1 1 calc R U . . .
HK H 0.7702 0.6549 0.6852 0.073 Uiso 1 1 calc R U . . .
C25 C 0.1859(3) 0.4657(3) 0.60492(11) 0.0479(10) Uani 1 1 d . . . . .
H3BA H 0.1905 0.5093 0.6226 0.072 Uiso 1 1 calc R U . . .
HL H 0.1297 0.4884 0.5878 0.072 Uiso 1 1 calc R U . . .
HM H 0.2586 0.4618 0.5909 0.072 Uiso 1 1 calc R U . . .
C91 C 0.7467(3) 0.3762(3) 0.80890(10) 0.0431(9) Uani 1 1 d . . . . .
H03 H 0.6730 0.4060 0.8080 0.065 Uiso 1 1 calc R U . . .
HN H 0.7386 0.3081 0.8112 0.065 Uiso 1 1 calc R U . . .
HO H 0.7934 0.3997 0.7861 0.065 Uiso 1 1 calc R U . . .
B3 B 0.6459(3) 0.5226(3) 0.85038(10) 0.0273(8) Uani 1 1 d . . . . .
C27 C -0.0767(3) 0.1919(3) 0.62490(11) 0.0481(10) Uani 1 1 d . . . . .
H4BA H -0.1241 0.2401 0.6120 0.072 Uiso 1 1 calc R U . . .
HP H -0.1182 0.1604 0.6476 0.072 Uiso 1 1 calc R U . . .
HQ H -0.0548 0.1459 0.6086 0.072 Uiso 1 1 calc R U . . .
C61 C 1.3021(3) 0.9925(3) 0.60453(12) 0.0491(10) Uani 1 1 d . . . . .
H03M H 1.2448 1.0058 0.5870 0.074 Uiso 1 1 calc R U . . .
H03N H 1.3714 1.0245 0.5937 0.074 Uiso 1 1 calc R U . . .
H03O H 1.2767 1.0149 0.6277 0.074 Uiso 1 1 calc R U . . .
C138 C 0.7036(3) 1.3042(3) 0.70802(12) 0.0535(11) Uani 1 1 d . . . . .
H03Y H 0.7519 1.2939 0.6860 0.080 Uiso 1 1 calc R U . . .
HR H 0.7303 1.3586 0.7175 0.080 Uiso 1 1 calc R U . . .
HS H 0.6270 1.3158 0.7014 0.080 Uiso 1 1 calc R U . . .
C96 C 0.2620(3) 0.1650(3) 0.97067(11) 0.0497(10) Uani 1 1 d . . . . .
H0AA H 0.2067 0.2120 0.9618 0.075 Uiso 1 1 calc R U . . .
HT H 0.2255 0.1170 0.9898 0.075 Uiso 1 1 calc R U . . .
HU H 0.2949 0.1357 0.9499 0.075 Uiso 1 1 calc R U . . .
C29 C 0.5645(3) 0.1067(3) 0.51248(12) 0.0526(11) Uani 1 1 d . . . . .
H5BA H 0.5389 0.0597 0.5338 0.079 Uiso 1 1 calc R U . . .
HV H 0.6082 0.0760 0.4939 0.079 Uiso 1 1 calc R U . . .
HW H 0.4998 0.1384 0.5015 0.079 Uiso 1 1 calc R U . . .
C92 C 0.7654(3) 0.5648(3) 0.91226(11) 0.0509(11) Uani 1 1 d . . . . .
H1AA H 0.7641 0.6245 0.8953 0.076 Uiso 1 1 calc R U . . .
HX H 0.8130 0.5705 0.9321 0.076 Uiso 1 1 calc R U . . .
HY H 0.6895 0.5485 0.9231 0.076 Uiso 1 1 calc R U . . .
C34 C 0.9002(3) 0.5143(3) 0.66945(13) 0.0559(12) Uani 1 1 d . . . . .
H6BA H 0.8640 0.5014 0.6948 0.084 Uiso 1 1 calc R U . . .
HZ H 0.9708 0.5469 0.6695 0.084 Uiso 1 1 calc R U . . .
H8BA H 0.9148 0.4551 0.6601 0.084 Uiso 1 1 calc R U . . .
C33 C 0.8829(3) 0.6001(3) 0.60544(11) 0.0543(12) Uani 1 1 d . . . . .
H7BA H 0.9028 0.5422 0.5957 0.082 Uiso 1 1 calc R U . . .
H9BA H 0.9506 0.6357 0.6064 0.082 Uiso 1 1 calc R U . . .
H0CA H 0.8329 0.6378 0.5892 0.082 Uiso 1 1 calc R U . . .
C93 C 1.0541(3) 0.3168(3) 0.89369(13) 0.0593(12) Uani 1 1 d . . . . .
H2AA H 1.0500 0.2520 0.8892 0.089 Uiso 1 1 calc R U . . .
H1CA H 1.0615 0.3169 0.9201 0.089 Uiso 1 1 calc R U . . .
H2CA H 1.1188 0.3478 0.8788 0.089 Uiso 1 1 calc R U . . .
C62 C 1.5470(3) 0.7149(3) 0.58677(11) 0.0595(12) Uani 1 1 d . . . . .
H03P H 1.5377 0.7094 0.5609 0.089 Uiso 1 1 calc R U . . .
H03Q H 1.5613 0.6528 0.6008 0.089 Uiso 1 1 calc R U . . .
H03R H 1.6101 0.7561 0.5875 0.089 Uiso 1 1 calc R U . . .
C97 C 0.3008(4) 0.2581(3) 1.01942(11) 0.0593(12) Uani 1 1 d . . . . .
H04 H 0.3585 0.2907 1.0296 0.089 Uiso 1 1 calc R U . . .
H3CA H 0.2665 0.2098 1.0388 0.089 Uiso 1 1 calc R U . . .
H4CA H 0.2437 0.3032 1.0105 0.089 Uiso 1 1 calc R U . . .
C129 C 0.4522(3) 0.8508(3) 0.89261(12) 0.0608(13) Uani 1 1 d . . . . .
H04J H 0.4450 0.7985 0.8790 0.091 Uiso 1 1 calc R U . . .
H04K H 0.3911 0.8955 0.8876 0.091 Uiso 1 1 calc R U . . .
H04L H 0.4489 0.8270 0.9193 0.091 Uiso 1 1 calc R U . . .
C136 C 1.3529(3) 1.3406(3) 0.82528(14) 0.0665(14) Uani 1 1 d . . . . .
H04M H 1.2987 1.3652 0.8077 0.100 Uiso 1 1 calc R U . . .
H04N H 1.4207 1.3787 0.8201 0.100 Uiso 1 1 calc R U . . .
H04O H 1.3206 1.3431 0.8506 0.100 Uiso 1 1 calc R U . . .
C100 C 0.0505(3) 0.6293(4) 0.83955(13) 0.0656(13) Uani 1 1 d . . . . .
H3AA H 0.0791 0.6340 0.8134 0.098 Uiso 1 1 calc R U . . .
H5CA H -0.0253 0.6552 0.8412 0.098 Uiso 1 1 calc R U . . .
H6CA H 0.0492 0.5633 0.8513 0.098 Uiso 1 1 calc R U . . .
C67 C 0.9328(4) 0.9079(4) 0.46550(11) 0.0674(14) Uani 1 1 d . . . . .
H04A H 0.9073 0.9692 0.4711 0.101 Uiso 1 1 calc R U . . .
H04B H 0.9118 0.9004 0.4410 0.101 Uiso 1 1 calc R U . . .
H04C H 1.0141 0.9036 0.4657 0.101 Uiso 1 1 calc R U . . .
C137 C 1.4300(3) 1.2381(4) 0.78159(12) 0.0729(16) Uani 1 1 d . . . . .
H04P H 1.4482 1.1735 0.7783 0.109 Uiso 1 1 calc R U . . .
H04Q H 1.4978 1.2762 0.7764 0.109 Uiso 1 1 calc R U . . .
H04R H 1.3750 1.2638 0.7644 0.109 Uiso 1 1 calc R U . . .
C132 C 1.0635(3) 0.8780(4) 1.02769(11) 0.0652(13) Uani 1 1 d . . . . .
H04S H 1.0783 0.9451 1.0255 0.098 Uiso 1 1 calc R U . . .
H04T H 1.0868 0.8452 1.0514 0.098 Uiso 1 1 calc R U . . .
H04U H 0.9835 0.8683 1.0267 0.098 Uiso 1 1 calc R U . . .
C65 C 0.7528(3) 0.8399(4) 0.49539(12) 0.0831(18) Uani 1 1 d . . . . .
H04D H 0.7170 0.7931 0.5151 0.125 Uiso 1 1 calc R U . . .
H04E H 0.7296 0.8303 0.4714 0.125 Uiso 1 1 calc R U . . .
H04F H 0.7305 0.9028 0.4999 0.125 Uiso 1 1 calc R U . . .
C95 C 0.4344(3) 0.1362(3) 1.00258(13) 0.0690(15) Uani 1 1 d . . . . .
H4AA H 0.4660 0.1037 0.9825 0.103 Uiso 1 1 calc R U . . .
H7CA H 0.3944 0.0912 1.0220 0.103 Uiso 1 1 calc R U . . .
H8CA H 0.4946 0.1649 1.0131 0.103 Uiso 1 1 calc R U . . .
C99 C 0.0658(4) 0.6809(4) 0.89881(14) 0.0805(16) Uani 1 1 d . . . . .
H5AA H 0.0524 0.6155 0.9103 0.121 Uiso 1 1 calc R U . . .
H9CA H -0.0056 0.7143 0.8971 0.121 Uiso 1 1 calc R U . . .
H0DA H 0.1125 0.7108 0.9140 0.121 Uiso 1 1 calc R U . . .
C66 C 0.9135(4) 0.7358(4) 0.48425(14) 0.0816(16) Uani 1 1 d . . . . .
H04G H 0.9950 0.7331 0.4804 0.122 Uiso 1 1 calc R U . . .
H04H H 0.8813 0.7286 0.4613 0.122 Uiso 1 1 calc R U . . .
H04I H 0.8869 0.6853 0.5041 0.122 Uiso 1 1 calc R U . . .
C135 C 1.4693(3) 1.2066(4) 0.84780(15) 0.089(2) Uani 1 1 d . . . . .
H04V H 1.4389 1.2096 0.8733 0.134 Uiso 1 1 calc R U . . .
H04W H 1.5350 1.2471 0.8415 0.134 Uiso 1 1 calc R U . . .
H04X H 1.4908 1.1419 0.8457 0.134 Uiso 1 1 calc R U . . .
C131 C 1.2510(3) 0.8580(4) 0.99830(13) 0.090(2) Uani 1 1 d . . . . .
H04Y H 1.2967 0.8330 0.9786 0.135 Uiso 1 1 calc R U . . .
H1DA H 1.2724 0.8275 1.0226 0.135 Uiso 1 1 calc R U . . .
H2DA H 1.2627 0.9257 0.9956 0.135 Uiso 1 1 calc R U . . .
C133 C 1.1061(5) 0.7341(3) 1.00054(14) 0.0880(18) Uani 1 1 d . . . . .
H04Z H 1.0261 0.7241 0.9999 0.132 Uiso 1 1 calc R U . . .
H3DA H 1.1297 0.7037 1.0245 0.132 Uiso 1 1 calc R U . . .
H4DA H 1.1477 0.7071 0.9805 0.132 Uiso 1 1 calc R U . . .
C101 C 0.1355(4) 0.7842(3) 0.8431(2) 0.114(3) Uani 1 1 d . . . . .
H6AA H 0.1906 0.8140 0.8554 0.171 Uiso 1 1 calc R U . . .
H5DA H 0.0630 0.8150 0.8464 0.171 Uiso 1 1 calc R U . . .
H6DA H 0.1593 0.7900 0.8165 0.171 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
O2 C52 1.373(4) . ?
O2 C72 1.429(4) . ?
O4 C118 1.368(4) . ?
O4 C138 1.413(4) . ?
N4 C114 1.405(4) . ?
N4 C103 1.424(4) . ?
N4 B4 1.425(4) . ?
O3 C88 1.372(4) . ?
O3 C102 1.419(4) . ?
N1 C12 1.402(4) . ?
N1 C1 1.425(4) . ?
N1 B1 1.429(4) . ?
N2 C48 1.403(4) . ?
N2 B2 1.419(4) . ?
N2 C37 1.424(4) . ?
O1 C16 1.368(4) . ?
O1 C36 1.416(4) . ?
N3 C84 1.403(4) . ?
N3 C73 1.427(4) . ?
N3 B3 1.428(4) . ?
C114 C113 1.390(4) . ?
C114 C109 1.394(4) . ?
C108 C107 1.397(4) . ?
C108 C103 1.399(4) . ?
C108 C109 1.452(4) . ?
C103 C104 1.384(4) . ?
C1 C2 1.383(4) . ?
C1 C6 1.407(4) . ?
C55 C60 1.398(4) . ?
C55 C56 1.403(4) . ?
C55 B2 1.571(4) . ?
C120 C119 1.398(4) . ?
C120 C115 1.427(4) . ?
C120 B4 1.546(5) . ?
C49 C50 1.396(4) . ?
C49 C54 1.431(4) . ?
C49 C47 1.474(4) . ?
C6 C5 1.383(4) . ?
C6 C7 1.458(4) . ?
C11 C12 1.385(4) . ?
C11 C10 1.403(4) . ?
C11 C13 1.463(4) . ?
C84 C83 1.387(4) . ?
C84 C79 1.391(4) . ?
C48 C47 1.381(4) . ?
C48 C43 1.406(4) . ?
C12 C7 1.394(4) . ?
C109 C110 1.393(4) . ?
C113 C112 1.406(4) . ?
C113 C115 1.457(4) . ?
C121 C122 1.398(4) . ?
C121 C126 1.408(4) . ?
C121 B4 1.573(4) . ?
C78 C77 1.383(4) . ?
C78 C73 1.404(4) . ?
C78 C79 1.459(4) . ?
C54 C53 1.393(4) . ?
C54 B2 1.541(5) . ?
C73 C74 1.379(4) . ?
C43 C44 1.386(4) . ?
C43 C42 1.452(4) . ?
C20 C21 1.398(4) . ?
C20 C19 1.400(4) . ?
C20 C26 1.504(5) . ?
C116 C117 1.385(4) . ?
C116 C115 1.398(4) . ?
C118 C119 1.379(4) . ?
C118 C117 1.396(4) . ?
C47 C46 1.406(4) . ?
C8 C7 1.384(4) . ?
C8 C9 1.403(4) . ?
C011 C02H 1.402(4) . ?
C011 C01S 1.403(4) . ?
C011 B3 1.578(5) . ?
C9 C10 1.394(4) . ?
C9 C32 1.541(4) . ?
C44 C45 1.399(4) . ?
C52 C53 1.381(4) . ?
C52 C51 1.391(4) . ?
C3 C2 1.382(4) . ?
C3 C4 1.396(4) . ?
C60 C59 1.391(4) . ?
C60 C63 1.510(5) . ?
C24 C23 1.397(4) . ?
C24 C19 1.405(4) . ?
C24 C25 1.514(5) . ?
C110 C111 1.394(4) . ?
C37 C38 1.390(4) . ?
C37 C42 1.397(4) . ?
C86 C85 1.410(4) . ?
C86 C87 1.412(4) . ?
C86 B3 1.545(5) . ?
C4 C5 1.398(4) . ?
C4 C28 1.538(4) . ?
C42 C41 1.393(4) . ?
C19 B1 1.580(5) . ?
C51 C50 1.382(4) . ?
C68 C69 1.530(4) . ?
C68 C71 1.530(5) . ?
C68 C45 1.532(4) . ?
C68 C70 1.539(5) . ?
C126 C125 1.397(4) . ?
C126 C127 1.506(4) . ?
C45 C46 1.392(4) . ?
C82 C81 1.400(5) . ?
C82 C83 1.411(4) . ?
C74 C75 1.383(4) . ?
C01S C02O 1.395(5) . ?
C01S C91 1.506(5) . ?
C122 C123 1.391(4) . ?
C122 C128 1.507(5) . ?
C112 C111 1.407(4) . ?
C85 C90 1.407(5) . ?
C85 C83 1.465(4) . ?
C18 C13 1.414(4) . ?
C18 C17 1.420(4) . ?
C18 B1 1.553(5) . ?
C41 C40 1.393(4) . ?
C111 C134 1.531(4) . ?
C56 C57 1.393(4) . ?
C56 C61 1.502(5) . ?
C38 C39 1.378(4) . ?
C17 C16 1.379(4) . ?
C75 C76 1.402(4) . ?
C107 C106 1.388(4) . ?
C79 C80 1.381(4) . ?
C90 C89 1.372(5) . ?
C87 C88 1.369(5) . ?
C105 C104 1.381(4) . ?
C105 C106 1.412(4) . ?
C81 C80 1.401(5) . ?
C81 C98 1.534(4) . ?
C77 C76 1.393(4) . ?
C106 C130 1.525(5) . ?
C40 C39 1.400(4) . ?
C40 C64 1.531(5) . ?
C13 C14 1.410(4) . ?
C134 C135 1.516(5) . ?
C134 C137 1.522(5) . ?
C134 C136 1.523(5) . ?
C32 C34 1.526(5) . ?
C32 C33 1.529(5) . ?
C32 C35 1.532(5) . ?
C02H C033 1.385(5) . ?
C02H C92 1.503(5) . ?
C23 C22 1.385(5) . ?
C22 C21 1.380(5) . ?
C22 C27 1.524(4) . ?
C76 C94 1.529(4) . ?
C16 C15 1.391(5) . ?
C02O C030 1.385(5) . ?
C88 C89 1.394(5) . ?
C58 C57 1.376(5) . ?
C58 C59 1.384(5) . ?
C58 C62 1.511(5) . ?
C125 C124 1.378(5) . ?
C28 C30 1.527(5) . ?
C28 C29 1.530(5) . ?
C28 C31 1.532(5) . ?
C94 C95 1.527(5) . ?
C94 C96 1.529(5) . ?
C94 C97 1.530(5) . ?
C123 C124 1.386(5) . ?
C030 C033 1.388(5) . ?
C030 C93 1.505(5) . ?
C14 C15 1.366(5) . ?
C124 C129 1.517(5) . ?
C98 C101 1.476(6) . ?
C98 C100 1.524(6) . ?
C98 C99 1.549(6) . ?
C130 C131 1.510(5) . ?
C130 C133 1.526(6) . ?
C130 C132 1.542(5) . ?
C64 C65 1.512(5) . ?
C64 C66 1.520(6) . ?
C64 C67 1.542(6) . ?

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
C52 O2 C72 117.3(2) . . ?
C118 O4 C138 117.5(3) . . ?
C114 N4 C103 105.5(2) . . ?
C114 N4 B4 121.2(3) . . ?
C103 N4 B4 133.1(3) . . ?
C88 O3 C102 117.6(3) . . ?
C12 N1 C1 106.1(2) . . ?
C12 N1 B1 121.3(3) . . ?
C1 N1 B1 132.6(3) . . ?
C48 N2 B2 121.1(3) . . ?
C48 N2 C37 105.9(2) . . ?
B2 N2 C37 133.1(3) . . ?
C16 O1 C36 117.6(3) . . ?
C84 N3 C73 105.9(2) . . ?
C84 N3 B3 120.9(3) . . ?
C73 N3 B3 133.2(3) . . ?
C113 C114 C109 123.5(3) . . ?
C113 C114 N4 125.1(3) . . ?
C109 C114 N4 111.5(3) . . ?
C107 C108 C103 120.0(3) . . ?
C107 C108 C109 132.6(3) . . ?
C103 C108 C109 107.5(3) . . ?
C104 C103 C108 121.2(3) . . ?
C104 C103 N4 129.1(3) . . ?
C108 C103 N4 109.6(2) . . ?
C2 C1 C6 120.8(3) . . ?
C2 C1 N1 129.8(3) . . ?
C6 C1 N1 109.4(2) . . ?
C60 C55 C56 118.2(3) . . ?
C60 C55 B2 120.0(3) . . ?
C56 C55 B2 121.7(3) . . ?
C119 C120 C115 118.1(3) . . ?
C119 C120 B4 120.0(3) . . ?
C115 C120 B4 121.9(3) . . ?
C50 C49 C54 118.1(3) . . ?
C50 C49 C47 123.1(3) . . ?
C54 C49 C47 118.8(3) . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 C7 132.7(3) . . ?
C1 C6 C7 107.0(3) . . ?
C12 C11 C10 115.1(3) . . ?
C12 C11 C13 118.5(3) . . ?
C10 C11 C13 126.5(3) . . ?
C83 C84 C79 123.8(3) . . ?
C83 C84 N3 124.6(3) . . ?
C79 C84 N3 111.5(3) . . ?
C47 C48 N2 125.6(3) . . ?
C47 C48 C43 123.5(3) . . ?
N2 C48 C43 110.9(3) . . ?
C11 C12 C7 123.8(3) . . ?
C11 C12 N1 124.9(3) . . ?
C7 C12 N1 111.3(3) . . ?
C110 C109 C114 119.3(3) . . ?
C110 C109 C108 134.8(3) . . ?
C114 C109 C108 105.8(2) . . ?
C114 C113 C112 115.3(3) . . ?
C114 C113 C115 118.4(3) . . ?
C112 C113 C115 126.2(3) . . ?
C122 C121 C126 118.2(3) . . ?
C122 C121 B4 121.0(3) . . ?
C126 C121 B4 120.7(3) . . ?
C77 C78 C73 119.9(3) . . ?
C77 C78 C79 132.7(3) . . ?
C73 C78 C79 107.3(3) . . ?
C53 C54 C49 118.6(3) . . ?
C53 C54 B2 120.1(3) . . ?
C49 C54 B2 121.2(3) . . ?
C74 C73 C78 121.0(3) . . ?
C74 C73 N3 129.6(3) . . ?
C78 C73 N3 109.3(3) . . ?
C44 C43 C48 118.5(3) . . ?
C44 C43 C42 135.4(3) . . ?
C48 C43 C42 106.1(2) . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 C26 119.7(3) . . ?
C19 C20 C26 120.5(3) . . ?
C117 C116 C115 121.9(3) . . ?
O4 C118 C119 116.4(3) . . ?
O4 C118 C117 123.7(3) . . ?
C119 C118 C117 119.9(3) . . ?
C48 C47 C46 115.8(3) . . ?
C48 C47 C49 117.9(3) . . ?
C46 C47 C49 126.3(3) . . ?
C7 C8 C9 119.8(3) . . ?
C116 C115 C120 118.7(3) . . ?
C116 C115 C113 122.7(3) . . ?
C120 C115 C113 118.6(3) . . ?
C118 C119 C120 122.0(3) . . ?
C02H C011 C01S 118.8(3) . . ?
C02H C011 B3 120.4(3) . . ?
C01S C011 B3 120.7(3) . . ?
C8 C7 C12 119.3(3) . . ?
C8 C7 C6 134.6(3) . . ?
C12 C7 C6 106.2(3) . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 C32 121.1(3) . . ?
C8 C9 C32 120.3(3) . . ?
C43 C44 C45 120.3(3) . . ?
O2 C52 C53 116.3(3) . . ?
O2 C52 C51 124.4(3) . . ?
C53 C52 C51 119.3(3) . . ?
C52 C53 C54 122.1(3) . . ?
C2 C3 C4 123.3(3) . . ?
C9 C10 C11 123.5(3) . . ?
C59 C60 C55 120.6(3) . . ?
C59 C60 C63 120.5(3) . . ?
C55 C60 C63 118.9(3) . . ?
C23 C24 C19 119.9(3) . . ?
C23 C24 C25 119.4(3) . . ?
C19 C24 C25 120.7(3) . . ?
C109 C110 C111 120.2(3) . . ?
C38 C37 C42 121.2(3) . . ?
C38 C37 N2 128.9(3) . . ?
C42 C37 N2 109.9(2) . . ?
C85 C86 C87 118.6(3) . . ?
C85 C86 B3 121.8(3) . . ?
C87 C86 B3 119.5(3) . . ?
C3 C4 C5 117.9(3) . . ?
C3 C4 C28 122.1(3) . . ?
C5 C4 C28 119.9(3) . . ?
C41 C42 C37 120.2(3) . . ?
C41 C42 C43 132.5(3) . . ?
C37 C42 C43 107.2(3) . . ?
C6 C5 C4 120.1(3) . . ?
C20 C19 C24 118.9(3) . . ?
C20 C19 B1 122.5(3) . . ?
C24 C19 B1 118.6(3) . . ?
C50 C51 C52 119.8(3) . . ?
C69 C68 C71 109.0(3) . . ?
C69 C68 C45 113.1(3) . . ?
C71 C68 C45 108.0(3) . . ?
C69 C68 C70 106.9(3) . . ?
C71 C68 C70 108.9(3) . . ?
C45 C68 C70 110.8(3) . . ?
C125 C126 C121 120.1(3) . . ?
C125 C126 C127 119.4(3) . . ?
C121 C126 C127 120.5(3) . . ?
C116 C117 C118 119.1(3) . . ?
C51 C50 C49 122.0(3) . . ?
C46 C45 C44 118.9(3) . . ?
C46 C45 C68 122.3(3) . . ?
C44 C45 C68 118.7(3) . . ?
C81 C82 C83 122.9(3) . . ?
C3 C2 C1 117.7(3) . . ?
C45 C46 C47 122.9(3) . . ?
C73 C74 C75 117.4(3) . . ?
C02O C01S C011 119.6(3) . . ?
C02O C01S C91 119.6(3) . . ?
C011 C01S C91 120.8(3) . . ?
C123 C122 C121 120.1(3) . . ?
C123 C122 C128 120.2(3) . . ?
C121 C122 C128 119.8(3) . . ?
C113 C112 C111 123.4(3) . . ?
C90 C85 C86 119.4(3) . . ?
C90 C85 C83 122.1(3) . . ?
C86 C85 C83 118.5(3) . . ?
C13 C18 C17 118.8(3) . . ?
C13 C18 B1 121.6(3) . . ?
C17 C18 B1 119.6(3) . . ?
C42 C41 C40 119.9(3) . . ?
C110 C111 C112 118.3(3) . . ?
C110 C111 C134 122.5(3) . . ?
C112 C111 C134 119.2(3) . . ?
C57 C56 C55 119.7(3) . . ?
C57 C56 C61 120.4(3) . . ?
C55 C56 C61 119.9(3) . . ?
C39 C38 C37 116.9(3) . . ?
C16 C17 C18 120.3(3) . . ?
C84 C83 C82 115.0(3) . . ?
C84 C83 C85 118.8(3) . . ?
C82 C83 C85 126.1(3) . . ?
C74 C75 C76 123.7(3) . . ?
C106 C107 C108 120.4(3) . . ?
C80 C79 C84 119.5(3) . . ?
C80 C79 C78 134.6(3) . . ?
C84 C79 C78 105.9(3) . . ?
C89 C90 C85 120.3(3) . . ?
C88 C87 C86 121.0(3) . . ?
C104 C105 C106 123.4(3) . . ?
C82 C81 C80 118.9(3) . . ?
C82 C81 C98 121.1(3) . . ?
C80 C81 C98 120.0(3) . . ?
C78 C77 C76 120.8(3) . . ?
C107 C106 C105 117.5(3) . . ?
C107 C106 C130 122.8(3) . . ?
C105 C106 C130 119.7(3) . . ?
C41 C40 C39 117.6(3) . . ?
C41 C40 C64 122.3(3) . . ?
C39 C40 C64 120.1(3) . . ?
C14 C13 C18 119.1(3) . . ?
C14 C13 C11 121.9(3) . . ?
C18 C13 C11 119.0(3) . . ?
C105 C104 C103 117.5(3) . . ?
C135 C134 C137 109.6(4) . . ?
C135 C134 C136 107.3(4) . . ?
C137 C134 C136 108.1(4) . . ?
C135 C134 C111 111.9(3) . . ?
C137 C134 C111 111.5(3) . . ?
C136 C134 C111 108.2(3) . . ?
C34 C32 C33 109.5(3) . . ?
C34 C32 C35 109.4(3) . . ?
C33 C32 C35 107.2(3) . . ?
C34 C32 C9 108.2(3) . . ?
C33 C32 C9 110.9(3) . . ?
C35 C32 C9 111.6(3) . . ?
C033 C02H C011 119.8(3) . . ?
C033 C02H C92 120.6(3) . . ?
C011 C02H C92 119.6(3) . . ?
C22 C23 C24 121.2(3) . . ?
C21 C22 C23 118.7(3) . . ?
C21 C22 C27 121.2(3) . . ?
C23 C22 C27 120.1(3) . . ?
C22 C21 C20 121.6(3) . . ?
C77 C76 C75 117.1(3) . . ?
C77 C76 C94 120.4(3) . . ?
C75 C76 C94 122.5(3) . . ?
O1 C16 C17 125.3(3) . . ?
O1 C16 C15 114.2(3) . . ?
C17 C16 C15 120.5(3) . . ?
C030 C02O C01S 122.0(3) . . ?
C87 C88 O3 126.0(3) . . ?
C87 C88 C89 119.9(3) . . ?
O3 C88 C89 114.1(3) . . ?
C79 C80 C81 119.7(3) . . ?
C38 C39 C40 124.1(3) . . ?
C57 C58 C59 118.1(3) . . ?
C57 C58 C62 121.4(3) . . ?
C59 C58 C62 120.5(4) . . ?
C124 C125 C126 121.6(3) . . ?
C58 C57 C56 122.1(3) . . ?
C90 C89 C88 120.7(3) . . ?
C30 C28 C29 108.0(3) . . ?
C30 C28 C31 109.4(3) . . ?
C29 C28 C31 108.4(3) . . ?
C30 C28 C4 109.1(3) . . ?
C29 C28 C4 112.8(3) . . ?
C31 C28 C4 109.0(3) . . ?
C95 C94 C76 112.9(3) . . ?
C95 C94 C96 107.9(3) . . ?
C76 C94 C96 109.1(3) . . ?
C95 C94 C97 108.3(3) . . ?
C76 C94 C97 109.8(3) . . ?
C96 C94 C97 108.8(3) . . ?
C58 C59 C60 121.3(3) . . ?
C124 C123 C122 122.0(3) . . ?
C02O C030 C033 117.5(3) . . ?
C02O C030 C93 121.1(3) . . ?
C033 C030 C93 121.4(4) . . ?
C15 C14 C13 121.0(3) . . ?
C125 C124 C123 118.0(3) . . ?
C125 C124 C129 121.2(3) . . ?
C123 C124 C129 120.8(3) . . ?
C02H C033 C030 122.2(3) . . ?
C101 C98 C100 113.5(4) . . ?
C101 C98 C81 112.8(3) . . ?
C100 C98 C81 108.3(3) . . ?
C101 C98 C99 106.2(4) . . ?
C100 C98 C99 104.7(4) . . ?
C81 C98 C99 111.0(3) . . ?
C131 C130 C106 112.4(3) . . ?
C131 C130 C133 111.5(4) . . ?
C106 C130 C133 110.2(3) . . ?
C131 C130 C132 106.3(4) . . ?
C106 C130 C132 108.6(3) . . ?
C133 C130 C132 107.5(4) . . ?
N1 B1 C18 114.4(3) . . ?
N1 B1 C19 121.0(3) . . ?
C18 B1 C19 124.6(3) . . ?
C14 C15 C16 120.4(3) . . ?
N2 B2 C54 115.4(3) . . ?
N2 B2 C55 121.9(3) . . ?
C54 B2 C55 122.8(3) . . ?
C65 C64 C66 109.3(4) . . ?
C65 C64 C40 112.4(3) . . ?
C66 C64 C40 110.0(3) . . ?
C65 C64 C67 108.7(4) . . ?
C66 C64 C67 108.2(4) . . ?
C40 C64 C67 108.3(3) . . ?
N4 B4 C120 114.6(3) . . ?
N4 B4 C121 122.7(3) . . ?
C120 B4 C121 122.7(3) . . ?
N3 B3 C86 115.0(3) . . ?
N3 B3 C011 119.7(3) . . ?
C86 B3 C011 125.3(3) . . ?

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.058




####################################################################### 
# 
# 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_su6
_database_code_depnum_ccdc_archive 'CCDC 2323367'
loop_
_audit_author_name
_audit_author_address
'Bochao Su'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H34 B N S'
_chemical_formula_weight         487.48

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   10.7821(6)
_cell_length_b                   22.6036(10)
_cell_length_c                   22.7200(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5537.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.27

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.139
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_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            189664
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.013
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5060
_reflns_number_gt                4414
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0685P)²+3.8885P] 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         5060
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
S1 S 0.66820(5) 0.75156(2) 0.39784(2) 0.03268(16) Uani 1 1 d . . . . .
N1 N 0.44821(13) 0.60929(6) 0.43962(6) 0.0216(3) Uani 1 1 d . . . . .
C8 C 0.38379(15) 0.57487(7) 0.53039(7) 0.0208(3) Uani 1 1 d . . . . .
C7 C 0.45379(15) 0.61745(7) 0.50042(7) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.37027(15) 0.55937(7) 0.43049(7) 0.0209(3) Uani 1 1 d . . . . .
C12 C 0.51580(15) 0.66320(7) 0.52898(7) 0.0215(4) Uani 1 1 d . . . . .
C2 C 0.32986(15) 0.53712(7) 0.48498(7) 0.0210(4) Uani 1 1 d . . . . .
C11 C 0.50560(15) 0.66464(8) 0.59064(7) 0.0229(4) Uani 1 1 d . . . . .
H11 H 0.5468 0.6952 0.6116 0.027 Uiso 1 1 calc R U . . .
C13 C 0.58317(16) 0.70510(7) 0.49249(8) 0.0240(4) Uani 1 1 d . . . . .
C3 C 0.24961(16) 0.48869(7) 0.48710(7) 0.0223(4) Uani 1 1 d . . . . .
H3 H 0.2241 0.4732 0.5240 0.027 Uiso 1 1 calc R U . . .
C9 C 0.37517(16) 0.57793(7) 0.59112(7) 0.0223(4) Uani 1 1 d . . . . .
H9 H 0.3271 0.5496 0.6119 0.027 Uiso 1 1 calc R U . . .
C23 C 0.11111(17) 0.41288(8) 0.43476(7) 0.0257(4) Uani 1 1 d . . . . .
C4 C 0.20693(16) 0.46312(7) 0.43521(7) 0.0228(4) Uani 1 1 d . . . . .
C14 C 0.58063(17) 0.69764(8) 0.43169(8) 0.0260(4) Uani 1 1 d . . . . .
C10 C 0.43748(16) 0.62298(7) 0.62219(7) 0.0229(4) Uani 1 1 d . . . . .
C6 C 0.33139(16) 0.53360(8) 0.37810(7) 0.0251(4) Uani 1 1 d . . . . .
H6 H 0.3599 0.5479 0.3412 0.030 Uiso 1 1 calc R U . . .
C5 C 0.24969(17) 0.48641(8) 0.38147(7) 0.0258(4) Uani 1 1 d . . . . .
H5 H 0.2213 0.4690 0.3459 0.031 Uiso 1 1 calc R U . . .
C18 C 0.42106(17) 0.66934(8) 0.29521(8) 0.0269(4) Uani 1 1 d . . . . .
C22 C 0.60088(17) 0.60583(8) 0.30399(8) 0.0270(4) Uani 1 1 d . . . . .
C17 C 0.50881(16) 0.64074(7) 0.33083(8) 0.0248(4) Uani 1 1 d . . . . .
C27 C 0.42784(17) 0.62458(8) 0.68973(7) 0.0262(4) Uani 1 1 d . . . . .
C15 C 0.65544(17) 0.75474(8) 0.51052(9) 0.0291(4) Uani 1 1 d . . . . .
C25 C 0.15411(19) 0.36188(8) 0.39557(9) 0.0344(4) Uani 1 1 d . . . . .
H25A H 0.2326 0.3461 0.4106 0.052 Uiso 1 1 calc R U . . .
H25B H 0.1660 0.3763 0.3553 0.052 Uiso 1 1 calc R U . . .
H25C H 0.0913 0.3306 0.3957 0.052 Uiso 1 1 calc R U . . .
C19 C 0.42595(18) 0.66199(8) 0.23430(8) 0.0303(4) Uani 1 1 d . . . . .
H19 H 0.3654 0.6809 0.2105 0.036 Uiso 1 1 calc R U . . .
C20 C 0.51666(19) 0.62782(9) 0.20755(8) 0.0325(4) Uani 1 1 d . . . . .
C32 C 0.6955(2) 0.57521(9) 0.34186(9) 0.0370(5) Uani 1 1 d . . . . .
H32A H 0.7512 0.5518 0.3169 0.055 Uiso 1 1 calc R U . . .
H32B H 0.6533 0.5490 0.3698 0.055 Uiso 1 1 calc R U . . .
H32C H 0.7437 0.6048 0.3635 0.055 Uiso 1 1 calc R U . . .
C16 C 0.70699(18) 0.78365(9) 0.46387(9) 0.0334(4) Uani 1 1 d . . . . .
C21 C 0.60342(18) 0.59995(8) 0.24345(8) 0.0319(4) Uani 1 1 d . . . . .
H21 H 0.6660 0.5762 0.2259 0.038 Uiso 1 1 calc R U . . .
C31 C 0.32174(19) 0.70768(9) 0.32199(9) 0.0381(5) Uani 1 1 d . . . . .
H31A H 0.3563 0.7467 0.3311 0.057 Uiso 1 1 calc R U . . .
H31B H 0.2913 0.6892 0.3583 0.057 Uiso 1 1 calc R U . . .
H31C H 0.2530 0.7120 0.2941 0.057 Uiso 1 1 calc R U . . .
C29 C 0.4874(2) 0.56870(9) 0.71521(8) 0.0368(5) Uani 1 1 d . . . . .
H29A H 0.5753 0.5674 0.7042 0.055 Uiso 1 1 calc R U . . .
H29B H 0.4451 0.5337 0.6995 0.055 Uiso 1 1 calc R U . . .
H29C H 0.4801 0.5692 0.7582 0.055 Uiso 1 1 calc R U . . .
C26 C 0.0884(2) 0.38802(10) 0.49624(9) 0.0483(6) Uani 1 1 d . . . . .
H26A H 0.1675 0.3755 0.5135 0.072 Uiso 1 1 calc R U . . .
H26B H 0.0324 0.3540 0.4937 0.072 Uiso 1 1 calc R U . . .
H26C H 0.0509 0.4186 0.5211 0.072 Uiso 1 1 calc R U . . .
C28 C 0.4948(2) 0.67805(9) 0.71598(9) 0.0425(5) Uani 1 1 d . . . . .
H28A H 0.4885 0.6768 0.7590 0.064 Uiso 1 1 calc R U . . .
H28B H 0.4565 0.7145 0.7013 0.064 Uiso 1 1 calc R U . . .
H28C H 0.5824 0.6771 0.7044 0.064 Uiso 1 1 calc R U . . .
C24 C -0.01125(18) 0.43692(10) 0.41038(11) 0.0418(5) Uani 1 1 d . . . . .
H24A H -0.0730 0.4051 0.4093 0.063 Uiso 1 1 calc R U . . .
H24B H 0.0020 0.4521 0.3705 0.063 Uiso 1 1 calc R U . . .
H24C H -0.0411 0.4690 0.4357 0.063 Uiso 1 1 calc R U . . .
B1 B 0.51011(19) 0.64854(9) 0.39957(8) 0.0241(4) Uani 1 1 d . . . . .
C30 C 0.2912(2) 0.62663(12) 0.70812(9) 0.0451(6) Uani 1 1 d . . . . .
H30A H 0.2855 0.6274 0.7512 0.068 Uiso 1 1 calc R U . . .
H30B H 0.2484 0.5915 0.6931 0.068 Uiso 1 1 calc R U . . .
H30C H 0.2524 0.6623 0.6919 0.068 Uiso 1 1 calc R U . . .
C33 C 0.5219(2) 0.62057(12) 0.14158(9) 0.0470(6) Uani 1 1 d . . . . .
H33A H 0.4864 0.5822 0.1307 0.070 Uiso 1 1 calc R U . . .
H33B H 0.6083 0.6225 0.1284 0.070 Uiso 1 1 calc R U . . .
H33C H 0.4743 0.6523 0.1228 0.070 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 C16 1.718(2) . ?
S1 C14 1.7229(18) . ?
N1 C7 1.395(2) . ?
N1 C1 1.422(2) . ?
N1 B1 1.435(2) . ?
C8 C9 1.385(2) . ?
C8 C7 1.400(2) . ?
C8 C2 1.460(2) . ?
C7 C12 1.392(2) . ?
C1 C6 1.390(2) . ?
C1 C2 1.406(2) . ?
C12 C11 1.406(2) . ?
C12 C13 1.453(2) . ?
C2 C3 1.396(2) . ?
C11 C10 1.393(2) . ?
C11 H11 0.9500 . ?
C13 C14 1.392(2) . ?
C13 C15 1.426(2) . ?
C3 C4 1.391(2) . ?
C3 H3 0.9500 . ?
C9 C10 1.409(2) . ?
C9 H9 0.9500 . ?
C23 C26 1.525(3) . ?
C23 C25 1.529(2) . ?
C23 C24 1.531(3) . ?
C23 C4 1.535(2) . ?
C4 C5 1.407(2) . ?
C14 B1 1.531(3) . ?
C10 C27 1.538(2) . ?
C6 C5 1.386(2) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C18 C19 1.395(3) . ?
C18 C17 1.403(3) . ?
C18 C31 1.506(3) . ?
C22 C21 1.382(3) . ?
C22 C17 1.407(3) . ?
C22 C32 1.503(3) . ?
C17 B1 1.572(3) . ?
C27 C28 1.529(3) . ?
C27 C29 1.531(3) . ?
C27 C30 1.532(3) . ?
C15 C16 1.364(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(3) . ?
C20 C33 1.509(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C21 H21 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
C16 S1 C14 92.43(9) . . ?
C7 N1 C1 105.96(13) . . ?
C7 N1 B1 121.74(14) . . ?
C1 N1 B1 132.26(14) . . ?
C9 C8 C7 119.11(15) . . ?
C9 C8 C2 134.98(15) . . ?
C7 C8 C2 105.83(14) . . ?
C12 C7 N1 125.49(15) . . ?
C12 C7 C8 122.89(15) . . ?
N1 C7 C8 111.56(14) . . ?
C6 C1 C2 120.72(16) . . ?
C6 C1 N1 129.47(15) . . ?
C2 C1 N1 109.79(14) . . ?
C7 C12 C11 116.37(15) . . ?
C7 C12 C13 117.27(15) . . ?
C11 C12 C13 126.35(15) . . ?
C3 C2 C1 120.21(15) . . ?
C3 C2 C8 132.90(15) . . ?
C1 C2 C8 106.85(14) . . ?
C10 C11 C12 122.58(15) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C14 C13 C15 113.03(16) . . ?
C14 C13 C12 118.52(15) . . ?
C15 C13 C12 128.45(16) . . ?
C4 C3 C2 120.09(15) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C8 C9 C10 120.21(16) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C26 C23 C25 107.71(16) . . ?
C26 C23 C24 108.91(18) . . ?
C25 C23 C24 108.56(16) . . ?
C26 C23 C4 111.98(14) . . ?
C25 C23 C4 110.95(15) . . ?
C24 C23 C4 108.65(15) . . ?
C3 C4 C5 118.13(15) . . ?
C3 C4 C23 122.37(15) . . ?
C5 C4 C23 119.43(15) . . ?
C13 C14 B1 124.81(16) . . ?
C13 C14 S1 110.27(13) . . ?
B1 C14 S1 124.92(13) . . ?
C11 C10 C9 118.82(15) . . ?
C11 C10 C27 122.20(15) . . ?
C9 C10 C27 118.98(15) . . ?
C5 C6 C1 117.84(16) . . ?
C5 C6 H6 121.1 . . ?
C1 C6 H6 121.1 . . ?
C6 C5 C4 122.98(16) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C19 C18 C17 119.47(17) . . ?
C19 C18 C31 119.76(17) . . ?
C17 C18 C31 120.77(16) . . ?
C21 C22 C17 119.94(17) . . ?
C21 C22 C32 120.77(17) . . ?
C17 C22 C32 119.28(16) . . ?
C18 C17 C22 118.97(16) . . ?
C18 C17 B1 121.84(16) . . ?
C22 C17 B1 119.15(16) . . ?
C28 C27 C29 107.84(16) . . ?
C28 C27 C30 108.89(17) . . ?
C29 C27 C30 108.99(17) . . ?
C28 C27 C10 112.08(15) . . ?
C29 C27 C10 109.23(14) . . ?
C30 C27 C10 109.74(14) . . ?
C16 C15 C13 112.11(17) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C19 C18 121.86(18) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 117.99(17) . . ?
C19 C20 C33 121.48(19) . . ?
C21 C20 C33 120.54(19) . . ?
C22 C32 H32A 109.5 . . ?
C22 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C22 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C15 C16 S1 112.16(14) . . ?
C22 C21 C20 121.76(18) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C18 C31 H31A 109.5 . . ?
C18 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C18 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 B1 C14 112.13(15) . . ?
N1 B1 C17 123.81(16) . . ?
C14 B1 C17 124.03(15) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C33 H33A 109.5 . . ?
C20 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C20 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.053



