# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_P190702C1
_database_code_depnum_ccdc_archive 'CCDC 2071960'
loop_
_audit_author_name
_audit_author_address
'Wenyuan Wang'
;Northwest University China
China
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2021-04-30 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 H39 B Br2 N2'
_chemical_formula_weight         670.32

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/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                   14.0533(6)
_cell_length_b                   13.0296(9)
_cell_length_c                   18.3019(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.056(5)
_cell_angle_gamma                90
_cell_volume                     3309.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1366
_cell_measurement_theta_min      3.4710
_cell_measurement_theta_max      19.2030

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.476
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_reflns_number            14690
_diffrn_reflns_av_unetI/netI     0.1900
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.936
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5831
_reflns_number_gt                2657
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0963P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         5831
_refine_ls_number_parameters     388
_refine_ls_number_restraints     883
_refine_ls_R_factor_all          0.1955
_refine_ls_R_factor_gt           0.0923
_refine_ls_wR_factor_ref         0.2646
_refine_ls_wR_factor_gt          0.2072
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.005
_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
Br1 Br 0.48306(6) 0.90736(9) 0.58394(6) 0.0525(4) Uani 1 1 d . . . . .
Br2 Br 0.01428(10) 0.31181(13) 0.44963(10) 0.0914(6) Uani 0.9 1 d . . P . .
Br2' Br -0.0458(10) 0.4484(16) 0.3264(10) 0.136(8) Uani 0.1 1 d . . P . .
N2 N 0.3709(4) 0.7130(6) 0.5813(3) 0.0274(17) Uani 1 1 d . . . . .
N1 N 0.3279(4) 0.8096(5) 0.4768(4) 0.0293(17) Uani 1 1 d . . . . .
C25 C 0.3118(6) 0.8901(8) 0.4202(5) 0.0370(19) Uani 1 1 d . U . . .
C11 C 0.1950(5) 0.6700(7) 0.4225(5) 0.0327(18) Uani 1 1 d . U . . .
C30 C 0.2602(6) 0.9777(8) 0.4323(5) 0.039(2) Uani 1 1 d . U . . .
C12 C 0.1781(6) 0.5780(7) 0.4595(5) 0.0368(19) Uani 1 1 d . U . . .
C1 C 0.2726(5) 0.7213(7) 0.4716(4) 0.0301(17) Uani 1 1 d . U . . .
C13 C 0.4084(6) 0.6772(8) 0.6549(5) 0.044(2) Uani 1 1 d . U . . .
C14 C 0.4968(6) 0.6252(8) 0.6676(5) 0.043(2) Uani 1 1 d . U . . .
C2 C 0.2981(5) 0.6629(8) 0.5331(5) 0.0355(19) Uani 1 1 d . U . . .
C29 C 0.2453(6) 1.0494(8) 0.3766(6) 0.048(2) Uani 1 1 d . U . . .
H29 H 0.2122 1.1093 0.3843 0.058 Uiso 1 1 calc R U . . .
C26 C 0.3474(6) 0.8723(7) 0.3524(5) 0.0341(19) Uani 1 1 d . U . . .
C7 C 0.1101(6) 0.5065(8) 0.4337(5) 0.040(2) Uani 1 1 d . U . . .
C34 C 0.4073(6) 0.7793(7) 0.3413(5) 0.042(2) Uani 1 1 d . U . . .
H34 H 0.3822 0.7219 0.3671 0.050 Uiso 1 1 calc R U . . .
C3 C 0.2407(6) 0.5698(8) 0.5292(5) 0.041(2) Uani 1 1 d . U . . .
C28 C 0.2781(6) 1.0358(8) 0.3088(5) 0.045(2) Uani 1 1 d . U . . .
H28 H 0.2658 1.0852 0.2718 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5548(6) 0.6063(8) 0.6063(5) 0.050(2) Uani 1 1 d . U . . .
H22 H 0.5191 0.6361 0.5610 0.060 Uiso 1 1 calc R U . . .
C10 C 0.1406(6) 0.6896(8) 0.3546(5) 0.041(2) Uani 1 1 d . U . . .
H10 H 0.1510 0.7481 0.3279 0.049 Uiso 1 1 calc R U . . .
C27 C 0.3287(6) 0.9485(8) 0.2979(5) 0.040(2) Uani 1 1 d . U . . .
H27 H 0.3511 0.9396 0.2531 0.048 Uiso 1 1 calc R U . . .
C6 C 0.1048(6) 0.4190(8) 0.4788(6) 0.045(2) Uani 1 1 d . U . . .
H6A H 0.0604 0.3675 0.4629 0.054 Uiso 0.1 1 calc R U P . .
C8 C 0.0536(6) 0.5273(8) 0.3647(5) 0.048(2) Uani 1 1 d . U . . .
H8A H 0.0065 0.4808 0.3446 0.057 Uiso 0.9 1 calc R U P . .
C4 C 0.2324(6) 0.4843(8) 0.5712(5) 0.048(2) Uani 1 1 d . U . . .
H4 H 0.2720 0.4764 0.6166 0.057 Uiso 1 1 calc R U . . .
C31 C 0.2242(6) 0.9948(9) 0.5051(5) 0.051(2) Uani 1 1 d . U . . .
H31 H 0.2664 0.9562 0.5431 0.061 Uiso 1 1 calc R U . . .
C9 C 0.0676(6) 0.6170(8) 0.3265(5) 0.049(2) Uani 1 1 d . U . . .
H9 H 0.0285 0.6300 0.2815 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3534(7) 0.6936(9) 0.7110(6) 0.058(2) Uani 1 1 d . U . . .
C35 C 0.5121(6) 0.7954(9) 0.3766(6) 0.056(3) Uani 1 1 d . U . . .
H35A H 0.5364 0.8568 0.3571 0.084 Uiso 1 1 calc R U . . .
H35B H 0.5500 0.7378 0.3656 0.084 Uiso 1 1 calc R U . . .
H35C H 0.5158 0.8019 0.4292 0.084 Uiso 1 1 calc R U . . .
C15 C 0.5266(7) 0.5896(9) 0.7374(6) 0.057(2) Uani 1 1 d . U . . .
H15 H 0.5841 0.5530 0.7471 0.068 Uiso 1 1 calc R U . . .
C5 C 0.1643(6) 0.4089(8) 0.5460(6) 0.052(2) Uani 1 1 d . U . . .
H5 H 0.1591 0.3511 0.5749 0.062 Uiso 1 1 calc R U . . .
C36 C 0.4018(7) 0.7476(9) 0.2596(5) 0.059(3) Uani 1 1 d . U . . .
H36A H 0.3356 0.7414 0.2372 0.088 Uiso 1 1 calc R U . . .
H36B H 0.4337 0.6828 0.2569 0.088 Uiso 1 1 calc R U . . .
H36C H 0.4328 0.7988 0.2338 0.088 Uiso 1 1 calc R U . . .
B1 B 0.3905(7) 0.8067(9) 0.5450(5) 0.036(3) Uani 1 1 d . . . . .
C19 C 0.2591(7) 0.7563(11) 0.6981(6) 0.069(3) Uani 1 1 d . U . . .
H19 H 0.2373 0.7579 0.6445 0.082 Uiso 1 1 calc R U . . .
C16 C 0.4756(8) 0.6056(9) 0.7929(6) 0.068(3) Uani 1 1 d . U . . .
H16 H 0.5003 0.5826 0.8403 0.082 Uiso 1 1 calc R U . . .
C17 C 0.3888(7) 0.6545(10) 0.7815(6) 0.068(3) Uani 1 1 d . U . . .
H17 H 0.3533 0.6619 0.8201 0.081 Uiso 1 1 calc R U . . .
C23 C 0.6528(7) 0.6606(10) 0.6219(6) 0.075(3) Uani 1 1 d . U . . .
H23A H 0.6432 0.7318 0.6322 0.112 Uiso 1 1 calc R U . . .
H23B H 0.6848 0.6547 0.5795 0.112 Uiso 1 1 calc R U . . .
H23C H 0.6916 0.6293 0.6639 0.112 Uiso 1 1 calc R U . . .
C33 C 0.2300(8) 1.1094(10) 0.5282(7) 0.083(3) Uani 1 1 d . U . . .
H33A H 0.2912 1.1370 0.5212 0.125 Uiso 1 1 calc R U . . .
H33B H 0.2229 1.1152 0.5794 0.125 Uiso 1 1 calc R U . . .
H33C H 0.1793 1.1470 0.4984 0.125 Uiso 1 1 calc R U . . .
C32 C 0.1227(7) 0.9536(10) 0.5025(6) 0.074(3) Uani 1 1 d . U . . .
H32A H 0.0804 0.9860 0.4629 0.110 Uiso 1 1 calc R U . . .
H32B H 0.1008 0.9680 0.5486 0.110 Uiso 1 1 calc R U . . .
H32C H 0.1225 0.8808 0.4945 0.110 Uiso 1 1 calc R U . . .
C24 C 0.5648(8) 0.4900(9) 0.5930(7) 0.081(3) Uani 1 1 d . U . . .
H24A H 0.5969 0.4580 0.6374 0.121 Uiso 1 1 calc R U . . .
H24B H 0.6016 0.4793 0.5537 0.121 Uiso 1 1 calc R U . . .
H24C H 0.5019 0.4603 0.5795 0.121 Uiso 1 1 calc R U . . .
C20 C 0.2774(9) 0.8632(12) 0.7221(7) 0.095(3) Uani 1 1 d . U . . .
H20A H 0.2172 0.8989 0.7197 0.143 Uiso 1 1 calc R U . . .
H20B H 0.3160 0.8964 0.6901 0.143 Uiso 1 1 calc R U . . .
H20C H 0.3109 0.8642 0.7720 0.143 Uiso 1 1 calc R U . . .
C21 C 0.1822(8) 0.7042(12) 0.7317(8) 0.105(4) Uani 1 1 d . U . . .
H21A H 0.1202 0.7259 0.7067 0.157 Uiso 1 1 calc R U . . .
H21B H 0.1886 0.7220 0.7831 0.157 Uiso 1 1 calc R U . . .
H21C H 0.1882 0.6312 0.7268 0.157 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 B1 1.904(11) . ?
Br2 C6 1.908(10) . ?
Br2' C8 1.787(15) . ?
N2 C2 1.403(10) . ?
N2 B1 1.437(13) . ?
N2 C13 1.443(10) . ?
N1 C1 1.383(10) . ?
N1 B1 1.410(11) . ?
N1 C25 1.467(11) . ?
C25 C30 1.389(12) . ?
C25 C26 1.428(11) . ?
C11 C10 1.375(11) . ?
C11 C12 1.416(12) . ?
C11 C1 1.462(11) . ?
C30 C29 1.374(13) . ?
C30 C31 1.513(13) . ?
C12 C7 1.364(12) . ?
C12 C3 1.436(12) . ?
C1 C2 1.359(11) . ?
C13 C18 1.396(13) . ?
C13 C14 1.402(12) . ?
C14 C15 1.362(13) . ?
C14 C22 1.508(13) . ?
C2 C3 1.452(13) . ?
C29 C28 1.402(13) . ?
C29 H29 0.9300 . ?
C26 C27 1.402(12) . ?
C26 C34 1.508(12) . ?
C7 C8 1.408(12) . ?
C7 C6 1.416(13) . ?
C34 C35 1.526(12) . ?
C34 C36 1.541(12) . ?
C34 H34 0.9800 . ?
C3 C4 1.369(13) . ?
C28 C27 1.373(13) . ?
C28 H28 0.9300 . ?
C22 C23 1.534(13) . ?
C22 C24 1.545(14) . ?
C22 H22 0.9800 . ?
C10 C9 1.431(12) . ?
C10 H10 0.9300 . ?
C27 H27 0.9300 . ?
C6 C5 1.380(13) . ?
C6 H6A 0.9300 . ?
C8 C9 1.391(14) . ?
C8 H8A 0.9300 . ?
C4 C5 1.398(13) . ?
C4 H4 0.9300 . ?
C31 C32 1.519(13) . ?
C31 C33 1.551(15) . ?
C31 H31 0.9800 . ?
C9 H9 0.9300 . ?
C18 C17 1.404(13) . ?
C18 C19 1.543(14) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C15 C16 1.349(14) . ?
C15 H15 0.9300 . ?
C5 H5 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C19 C20 1.472(17) . ?
C19 C21 1.488(15) . ?
C19 H19 0.9800 . ?
C16 C17 1.364(14) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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 N2 B1 106.2(7) . . ?
C2 N2 C13 124.0(7) . . ?
B1 N2 C13 129.6(7) . . ?
C1 N1 B1 107.7(7) . . ?
C1 N1 C25 121.6(6) . . ?
B1 N1 C25 130.5(8) . . ?
C30 C25 C26 122.4(9) . . ?
C30 C25 N1 120.1(8) . . ?
C26 C25 N1 117.5(8) . . ?
C10 C11 C12 118.6(8) . . ?
C10 C11 C1 136.5(9) . . ?
C12 C11 C1 105.0(7) . . ?
C29 C30 C25 117.5(9) . . ?
C29 C30 C31 121.3(9) . . ?
C25 C30 C31 121.1(9) . . ?
C7 C12 C11 125.0(9) . . ?
C7 C12 C3 123.7(9) . . ?
C11 C12 C3 111.3(8) . . ?
C2 C1 N1 109.7(7) . . ?
C2 C1 C11 109.1(8) . . ?
N1 C1 C11 141.2(8) . . ?
C18 C13 C14 122.0(9) . . ?
C18 C13 N2 118.3(8) . . ?
C14 C13 N2 119.7(8) . . ?
C15 C14 C13 117.1(9) . . ?
C15 C14 C22 121.3(9) . . ?
C13 C14 C22 121.6(8) . . ?
C1 C2 N2 109.3(8) . . ?
C1 C2 C3 110.8(8) . . ?
N2 C2 C3 139.8(8) . . ?
C30 C29 C28 122.6(10) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C27 C26 C25 116.8(9) . . ?
C27 C26 C34 121.3(8) . . ?
C25 C26 C34 121.8(8) . . ?
C12 C7 C8 116.3(9) . . ?
C12 C7 C6 116.5(9) . . ?
C8 C7 C6 127.1(9) . . ?
C26 C34 C35 110.7(8) . . ?
C26 C34 C36 113.7(8) . . ?
C35 C34 C36 110.2(7) . . ?
C26 C34 H34 107.3 . . ?
C35 C34 H34 107.3 . . ?
C36 C34 H34 107.3 . . ?
C4 C3 C12 117.7(9) . . ?
C4 C3 C2 138.4(9) . . ?
C12 C3 C2 103.9(8) . . ?
C27 C28 C29 118.9(9) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C14 C22 C23 111.2(9) . . ?
C14 C22 C24 110.5(9) . . ?
C23 C22 C24 112.4(9) . . ?
C14 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C11 C10 C9 117.9(9) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C28 C27 C26 121.8(9) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C5 C6 C7 121.0(9) . . ?
C5 C6 Br2 117.6(8) . . ?
C7 C6 Br2 121.4(7) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
Br2 C6 H6A 2.0 . . ?
C9 C8 C7 120.6(9) . . ?
C9 C8 Br2' 116.6(11) . . ?
C7 C8 Br2' 122.5(11) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
Br2' C8 H8A 6.0 . . ?
C3 C4 C5 120.1(9) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C30 C31 C32 111.3(8) . . ?
C30 C31 C33 111.9(9) . . ?
C32 C31 C33 110.9(9) . . ?
C30 C31 H31 107.5 . . ?
C32 C31 H31 107.5 . . ?
C33 C31 H31 107.5 . . ?
C8 C9 C10 121.6(9) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C13 C18 C17 117.7(10) . . ?
C13 C18 C19 122.0(9) . . ?
C17 C18 C19 120.2(10) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C16 C15 C14 122.2(10) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C6 C5 C4 121.0(10) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 B1 N2 107.1(8) . . ?
N1 B1 Br1 127.4(8) . . ?
N2 B1 Br1 125.5(6) . . ?
C20 C19 C21 114.4(11) . . ?
C20 C19 C18 110.5(10) . . ?
C21 C19 C18 111.0(11) . . ?
C20 C19 H19 106.9 . . ?
C21 C19 H19 106.9 . . ?
C18 C19 H19 106.9 . . ?
C15 C16 C17 121.7(10) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 119.3(10) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.100



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

data_C-4
_database_code_depnum_ccdc_archive 'CCDC 2071962'
loop_
_audit_author_name
_audit_author_address
'Wenyuan Wang'
;Northwest University China
China
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2021-04-30 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            'C47 H61 B N4 S'
_chemical_formula_weight         724.86

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      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                   12.7222(8)
_cell_length_b                   19.6535(12)
_cell_length_c                   17.2812(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.436(2)
_cell_angle_gamma                90
_cell_volume                     4293.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9869
_cell_measurement_theta_min      2.973
_cell_measurement_theta_max      54.769

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.111
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0919 before and 0.0556 after correction. The Ratio of minimum to maximum transmission is 0.8580. The λ/2 correction factor is Not present.'
_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 D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40925
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.575
_diffrn_reflns_theta_max         25.698
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8130
_reflns_number_gt                6651
_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 D8 VENTURE PHOTON II'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0544P)²+1.5014P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8130
_refine_ls_number_parameters     504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1163
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
S1 S 0.05036(3) 0.15025(2) 0.10835(2) 0.03243(11) Uani 1 1 d . . . . .
N3 N 0.10265(9) -0.06914(6) 0.10237(7) 0.0268(3) Uani 1 1 d . . . . .
N1 N 0.00568(10) 0.28014(6) 0.18078(7) 0.0293(3) Uani 1 1 d . . . . .
N4 N -0.02365(10) -0.13187(7) 0.13899(8) 0.0320(3) Uani 1 1 d . . . . .
N2 N 0.03103(10) 0.19139(6) 0.26881(7) 0.0285(3) Uani 1 1 d . . . . .
C12 C -0.02299(11) 0.34751(8) 0.37475(9) 0.0302(3) Uani 1 1 d . . . . .
C1 C -0.00615(12) 0.30308(7) 0.25515(9) 0.0292(3) Uani 1 1 d . . . . .
C2 C 0.00807(12) 0.25116(7) 0.30725(9) 0.0291(3) Uani 1 1 d . . . . .
C3 C -0.00057(11) 0.27656(8) 0.38583(9) 0.0303(3) Uani 1 1 d . . . . .
C25 C 0.00966(13) 0.32614(7) 0.11732(9) 0.0312(3) Uani 1 1 d . . . . .
C11 C -0.02702(11) 0.36644(8) 0.29475(9) 0.0305(3) Uani 1 1 d . . . . .
C26 C 0.10940(13) 0.34450(8) 0.09630(10) 0.0364(4) Uani 1 1 d . . . . .
C7 C -0.04058(11) 0.39222(8) 0.43390(10) 0.0343(4) Uani 1 1 d . . . . .
C37 C 0.04891(12) -0.12740(8) 0.08974(9) 0.0305(3) Uani 1 1 d . . . . .
C30 C -0.08508(13) 0.35343(8) 0.08068(9) 0.0352(4) Uani 1 1 d . . . . .
C39 C -0.01717(14) -0.07422(9) 0.18376(10) 0.0385(4) Uani 1 1 d . . . . .
C4 C 0.00704(13) 0.25132(9) 0.46048(9) 0.0372(4) Uani 1 1 d . . . . .
H4 H 0.0221 0.2046 0.4706 0.045 Uiso 1 1 calc R U . . .
C8 C -0.06462(12) 0.46051(8) 0.41133(11) 0.0397(4) Uani 1 1 d . . . . .
H8 H -0.0788 0.4931 0.4495 0.048 Uiso 1 1 calc R U . . .
C29 C -0.07788(16) 0.39869(9) 0.01940(10) 0.0460(4) Uani 1 1 d . . . . .
H29 H -0.1405 0.4179 -0.0069 0.055 Uiso 1 1 calc R U . . .
C38 C 0.06094(13) -0.03458(9) 0.16110(10) 0.0360(4) Uani 1 1 d . . . . .
C10 C -0.04849(13) 0.43316(8) 0.27472(10) 0.0382(4) Uani 1 1 d . . . . .
H10 H -0.0506 0.4479 0.2222 0.046 Uiso 1 1 calc R U . . .
C14 C 0.15448(14) 0.10416(8) 0.32402(9) 0.0383(4) Uani 1 1 d . . . . .
C5 C -0.00830(14) 0.29702(9) 0.52246(10) 0.0425(4) Uani 1 1 d . . . . .
H5 H -0.0014 0.2799 0.5742 0.051 Uiso 1 1 calc R U . . .
C13 C 0.05031(13) 0.12841(7) 0.30941(9) 0.0323(3) Uani 1 1 d . . . . .
C22 C 0.24511(14) 0.14286(10) 0.29376(10) 0.0439(4) Uani 1 1 d . . . . .
H22 H 0.2199 0.1583 0.2397 0.053 Uiso 1 1 calc R U . . .
C44 C 0.19082(11) -0.04610(8) 0.05711(9) 0.0297(3) Uani 1 1 d . . . . .
C18 C -0.03558(15) 0.09328(8) 0.33428(10) 0.0407(4) Uani 1 1 d . . . . .
C40 C -0.10110(13) -0.18936(9) 0.14374(11) 0.0419(4) Uani 1 1 d . . . . .
C6 C -0.03238(13) 0.36423(9) 0.51074(10) 0.0405(4) Uani 1 1 d . . . . .
H6 H -0.0437 0.3924 0.5537 0.049 Uiso 1 1 calc R U . . .
C31 C -0.22351(15) 0.26209(9) 0.07884(12) 0.0482(4) Uani 1 1 d . . . . .
H31A H -0.2404 0.2630 0.0221 0.072 Uiso 1 1 calc R U . . .
H31B H -0.2859 0.2474 0.1029 0.072 Uiso 1 1 calc R U . . .
H31C H -0.1653 0.2302 0.0928 0.072 Uiso 1 1 calc R U . . .
C34 C 0.21016(14) 0.31822(9) 0.14221(11) 0.0437(4) Uani 1 1 d . . . . .
H34 H 0.1938 0.2729 0.1642 0.052 Uiso 1 1 calc R U . . .
C46 C 0.14241(13) -0.00448(9) -0.01202(10) 0.0380(4) Uani 1 1 d . . . . .
H46A H 0.0924 -0.0328 -0.0452 0.057 Uiso 1 1 calc R U . . .
H46B H 0.1985 0.0114 -0.0421 0.057 Uiso 1 1 calc R U . . .
H46C H 0.1051 0.0348 0.0067 0.057 Uiso 1 1 calc R U . . .
B1 B 0.02911(13) 0.20651(9) 0.18492(10) 0.0288(4) Uani 1 1 d . . . . .
C43 C -0.07654(16) -0.24560(9) 0.08823(12) 0.0510(5) Uani 1 1 d . . . . .
H43A H -0.0791 -0.2272 0.0353 0.077 Uiso 1 1 calc R U . . .
H43B H -0.1289 -0.2821 0.0892 0.077 Uiso 1 1 calc R U . . .
H43C H -0.0058 -0.2638 0.1044 0.077 Uiso 1 1 calc R U . . .
C27 C 0.11168(16) 0.38994(9) 0.03483(11) 0.0464(4) Uani 1 1 d . . . . .
H27 H 0.1778 0.4033 0.0190 0.056 Uiso 1 1 calc R U . . .
C45 C 0.24600(14) -0.10851(9) 0.02967(13) 0.0490(5) Uani 1 1 d . . . . .
H45A H 0.2694 -0.1375 0.0745 0.074 Uiso 1 1 calc R U . . .
H45B H 0.3075 -0.0944 0.0041 0.074 Uiso 1 1 calc R U . . .
H45C H 0.1968 -0.1340 -0.0073 0.074 Uiso 1 1 calc R U . . .
C9 C -0.06750(13) 0.47958(9) 0.33496(11) 0.0426(4) Uani 1 1 d . . . . .
H9 H -0.0828 0.5257 0.3215 0.051 Uiso 1 1 calc R U . . .
C32 C -0.19072(14) 0.33321(9) 0.10797(11) 0.0411(4) Uani 1 1 d . . . . .
H32 H -0.1802 0.3313 0.1662 0.049 Uiso 1 1 calc R U . . .
C15 C 0.17084(18) 0.04420(9) 0.36703(11) 0.0517(5) Uani 1 1 d . . . . .
H15 H 0.2405 0.0265 0.3776 0.062 Uiso 1 1 calc R U . . .
C16 C 0.0879(2) 0.01039(10) 0.39425(12) 0.0613(6) Uani 1 1 d . . . . .
H16 H 0.1011 -0.0297 0.4245 0.074 Uiso 1 1 calc R U . . .
C28 C 0.01960(18) 0.41590(9) -0.00357(11) 0.0507(5) Uani 1 1 d . . . . .
H28 H 0.0230 0.4459 -0.0463 0.061 Uiso 1 1 calc R U . . .
C35 C 0.24487(16) 0.36518(10) 0.21011(11) 0.0515(5) Uani 1 1 d . . . . .
H35A H 0.2609 0.4103 0.1903 0.077 Uiso 1 1 calc R U . . .
H35B H 0.3082 0.3465 0.2402 0.077 Uiso 1 1 calc R U . . .
H35C H 0.1879 0.3690 0.2436 0.077 Uiso 1 1 calc R U . . .
C19 C -0.14805(15) 0.11745(9) 0.31002(12) 0.0489(5) Uani 1 1 d . . . . .
H19 H -0.1455 0.1682 0.3059 0.059 Uiso 1 1 calc R U . . .
C17 C -0.01383(19) 0.03398(9) 0.37815(12) 0.0548(5) Uani 1 1 d . . . . .
H17 H -0.0703 0.0097 0.3970 0.066 Uiso 1 1 calc R U . . .
C33 C -0.28021(17) 0.38382(11) 0.08509(15) 0.0625(6) Uani 1 1 d . . . . .
H33A H -0.2586 0.4293 0.1041 0.094 Uiso 1 1 calc R U . . .
H33B H -0.3436 0.3697 0.1083 0.094 Uiso 1 1 calc R U . . .
H33C H -0.2957 0.3849 0.0283 0.094 Uiso 1 1 calc R U . . .
C47 C 0.26669(14) -0.00310(10) 0.11105(11) 0.0468(4) Uani 1 1 d . . . . .
H47A H 0.2302 0.0379 0.1262 0.070 Uiso 1 1 calc R U . . .
H47B H 0.3273 0.0100 0.0840 0.070 Uiso 1 1 calc R U . . .
H47C H 0.2915 -0.0295 0.1577 0.070 Uiso 1 1 calc R U . . .
C24 C 0.27353(15) 0.20670(10) 0.34271(12) 0.0514(5) Uani 1 1 d . . . . .
H24A H 0.2095 0.2337 0.3465 0.077 Uiso 1 1 calc R U . . .
H24B H 0.3249 0.2339 0.3179 0.077 Uiso 1 1 calc R U . . .
H24C H 0.3043 0.1933 0.3950 0.077 Uiso 1 1 calc R U . . .
C23 C 0.34560(17) 0.10056(13) 0.28907(12) 0.0649(6) Uani 1 1 d . . . . .
H23A H 0.3796 0.0914 0.3418 0.097 Uiso 1 1 calc R U . . .
H23B H 0.3945 0.1258 0.2598 0.097 Uiso 1 1 calc R U . . .
H23C H 0.3269 0.0574 0.2627 0.097 Uiso 1 1 calc R U . . .
C36 C 0.30105(18) 0.30829(15) 0.09251(15) 0.0793(8) Uani 1 1 d . . . . .
H36A H 0.2782 0.2780 0.0488 0.119 Uiso 1 1 calc R U . . .
H36B H 0.3617 0.2881 0.1244 0.119 Uiso 1 1 calc R U . . .
H36C H 0.3215 0.3524 0.0725 0.119 Uiso 1 1 calc R U . . .
C41 C -0.0850(2) -0.21602(12) 0.22742(13) 0.0721(7) Uani 1 1 d . . . . .
H41A H -0.0126 -0.2332 0.2390 0.108 Uiso 1 1 calc R U . . .
H41B H -0.1353 -0.2529 0.2334 0.108 Uiso 1 1 calc R U . . .
H41C H -0.0969 -0.1790 0.2635 0.108 Uiso 1 1 calc R U . . .
C21 C -0.18737(17) 0.09015(14) 0.22872(15) 0.0738(7) Uani 1 1 d . . . . .
H21A H -0.1959 0.0407 0.2312 0.111 Uiso 1 1 calc R U . . .
H21B H -0.1358 0.1012 0.1926 0.111 Uiso 1 1 calc R U . . .
H21C H -0.2555 0.1111 0.2105 0.111 Uiso 1 1 calc R U . . .
C42 C -0.20999(16) -0.16173(12) 0.1209(2) 0.0942(10) Uani 1 1 d . . . . .
H42A H -0.2236 -0.1241 0.1556 0.141 Uiso 1 1 calc R U . . .
H42B H -0.2623 -0.1978 0.1250 0.141 Uiso 1 1 calc R U . . .
H42C H -0.2153 -0.1453 0.0670 0.141 Uiso 1 1 calc R U . . .
C20 C -0.2256(2) 0.10047(13) 0.36811(19) 0.0918(10) Uani 1 1 d . . . . .
H20A H -0.2329 0.0510 0.3718 0.138 Uiso 1 1 calc R U . . .
H20B H -0.2947 0.1206 0.3506 0.138 Uiso 1 1 calc R U . . .
H20C H -0.1993 0.1189 0.4193 0.138 Uiso 1 1 calc R U . . .
H38 H 0.0830(13) 0.0075(9) 0.1752(10) 0.033(4) Uiso 1 1 d . . . . .
H39 H -0.0587(16) -0.0649(10) 0.2224(12) 0.053(6) Uiso 1 1 d . . . . .
H37 H 0.0623(15) -0.1615(10) 0.0488(12) 0.053(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 B1 1.7682(17) . ?
N3 C37 1.3389(19) . ?
N3 C38 1.376(2) . ?
N3 C44 1.5073(18) . ?
N1 C1 1.3860(19) . ?
N1 C25 1.4265(19) . ?
N1 B1 1.477(2) . ?
N4 C37 1.327(2) . ?
N4 C39 1.369(2) . ?
N4 C40 1.507(2) . ?
N2 C2 1.3965(18) . ?
N2 C13 1.4305(19) . ?
N2 B1 1.477(2) . ?
C12 C7 1.385(2) . ?
C12 C11 1.427(2) . ?
C12 C3 1.432(2) . ?
C1 C2 1.359(2) . ?
C1 C11 1.460(2) . ?
C2 C3 1.462(2) . ?
C3 C4 1.375(2) . ?
C25 C30 1.404(2) . ?
C25 C26 1.406(2) . ?
C11 C10 1.376(2) . ?
C26 C27 1.391(2) . ?
C26 C34 1.520(3) . ?
C7 C8 1.421(2) . ?
C7 C6 1.430(2) . ?
C30 C29 1.394(2) . ?
C30 C32 1.526(2) . ?
C39 C38 1.355(2) . ?
C4 C5 1.428(2) . ?
C8 C9 1.369(3) . ?
C29 C28 1.386(3) . ?
C10 C9 1.425(2) . ?
C14 C15 1.396(2) . ?
C14 C13 1.404(2) . ?
C14 C22 1.522(3) . ?
C5 C6 1.366(3) . ?
C13 C18 1.400(2) . ?
C22 C24 1.533(3) . ?
C22 C23 1.535(3) . ?
C44 C45 1.516(2) . ?
C44 C46 1.520(2) . ?
C44 C47 1.521(2) . ?
C18 C17 1.401(3) . ?
C18 C19 1.521(3) . ?
C40 C42 1.499(3) . ?
C40 C43 1.519(3) . ?
C40 C41 1.530(3) . ?
C31 C32 1.528(2) . ?
C34 C35 1.519(3) . ?
C34 C36 1.528(3) . ?
C27 C28 1.378(3) . ?
C32 C33 1.530(2) . ?
C15 C16 1.374(3) . ?
C16 C17 1.374(3) . ?
C19 C20 1.521(3) . ?
C19 C21 1.534(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C37 N3 C38 108.08(13) . . ?
C37 N3 C44 124.64(12) . . ?
C38 N3 C44 127.26(13) . . ?
C1 N1 C25 121.58(12) . . ?
C1 N1 B1 108.42(12) . . ?
C25 N1 B1 129.30(12) . . ?
C37 N4 C39 107.78(13) . . ?
C37 N4 C40 126.20(14) . . ?
C39 N4 C40 126.01(14) . . ?
C2 N2 C13 121.87(12) . . ?
C2 N2 B1 108.44(12) . . ?
C13 N2 B1 129.68(12) . . ?
C7 C12 C11 123.94(15) . . ?
C7 C12 C3 124.43(15) . . ?
C11 C12 C3 111.62(13) . . ?
C2 C1 N1 110.48(13) . . ?
C2 C1 C11 110.34(14) . . ?
N1 C1 C11 139.17(14) . . ?
C1 C2 N2 109.61(13) . . ?
C1 C2 C3 109.91(13) . . ?
N2 C2 C3 140.39(14) . . ?
C4 C3 C12 117.95(14) . . ?
C4 C3 C2 137.99(15) . . ?
C12 C3 C2 104.06(13) . . ?
C30 C25 C26 122.66(15) . . ?
C30 C25 N1 119.10(14) . . ?
C26 C25 N1 118.18(14) . . ?
C10 C11 C12 118.48(14) . . ?
C10 C11 C1 137.45(16) . . ?
C12 C11 C1 104.07(13) . . ?
C27 C26 C25 117.32(16) . . ?
C27 C26 C34 121.89(16) . . ?
C25 C26 C34 120.71(15) . . ?
C12 C7 C8 116.37(16) . . ?
C12 C7 C6 116.12(15) . . ?
C8 C7 C6 127.51(15) . . ?
N4 C37 N3 109.35(14) . . ?
C29 C30 C25 117.41(16) . . ?
C29 C30 C32 122.43(16) . . ?
C25 C30 C32 120.16(14) . . ?
C38 C39 N4 108.19(15) . . ?
C3 C4 C5 118.39(16) . . ?
C9 C8 C7 120.33(15) . . ?
C28 C29 C30 120.70(18) . . ?
C39 C38 N3 106.58(15) . . ?
C11 C10 C9 118.13(16) . . ?
C15 C14 C13 117.60(17) . . ?
C15 C14 C22 122.09(17) . . ?
C13 C14 C22 120.31(15) . . ?
C6 C5 C4 122.97(16) . . ?
C18 C13 C14 122.06(15) . . ?
C18 C13 N2 118.71(15) . . ?
C14 C13 N2 119.23(14) . . ?
C14 C22 C24 111.12(15) . . ?
C14 C22 C23 114.52(17) . . ?
C24 C22 C23 109.03(15) . . ?
N3 C44 C45 108.48(12) . . ?
N3 C44 C46 108.05(12) . . ?
C45 C44 C46 110.53(14) . . ?
N3 C44 C47 107.87(13) . . ?
C45 C44 C47 110.92(14) . . ?
C46 C44 C47 110.86(14) . . ?
C13 C18 C17 117.56(18) . . ?
C13 C18 C19 120.25(15) . . ?
C17 C18 C19 122.11(17) . . ?
C42 C40 N4 107.73(14) . . ?
C42 C40 C43 110.27(19) . . ?
N4 C40 C43 109.22(13) . . ?
C42 C40 C41 113.3(2) . . ?
N4 C40 C41 106.81(15) . . ?
C43 C40 C41 109.42(16) . . ?
C5 C6 C7 120.09(15) . . ?
C35 C34 C26 110.60(15) . . ?
C35 C34 C36 109.82(16) . . ?
C26 C34 C36 113.38(17) . . ?
N1 B1 N2 103.03(12) . . ?
N1 B1 S1 128.55(12) . . ?
N2 B1 S1 128.42(12) . . ?
C28 C27 C26 121.08(18) . . ?
C8 C9 C10 122.73(16) . . ?
C30 C32 C31 110.72(14) . . ?
C30 C32 C33 113.98(16) . . ?
C31 C32 C33 109.98(16) . . ?
C16 C15 C14 121.08(19) . . ?
C15 C16 C17 120.64(18) . . ?
C27 C28 C29 120.77(17) . . ?
C18 C19 C20 114.15(19) . . ?
C18 C19 C21 110.07(15) . . ?
C20 C19 C21 111.0(2) . . ?
C16 C17 C18 120.99(19) . . ?

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.037



####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2071961'
loop_
_audit_author_name
_audit_author_address
'Wenyuan Wang'
;Northwest University China
China
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2021-01-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C36 H40 B N2 O), 3(C11 H21 N2), 2(C7 H8)'
_chemical_formula_sum            'C155 H199 B3 N12 O3'
_chemical_formula_weight         2310.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.0151(12)
_cell_length_b                   19.0592(13)
_cell_length_c                   24.0200(16)
_cell_angle_alpha                82.716(3)
_cell_angle_beta                 68.186(3)
_cell_angle_gamma                60.437(3)
_cell_volume                     7012.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9625
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      68.01
_cell_measurement_theta_min      3.44
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            124361
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.309
_diffrn_reflns_theta_min         2.814
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19929
_reflns_number_total             25511
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_collection       'Bruker D8 Quest'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1693
_refine_ls_number_reflns         25511
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1147P)²+1.8487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2073
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C161-C160 = C84-C88 = C84-C87 = C84-C85 = C84-C86
 1.5 with sigma of 0.01
3. Rigid bond restraints
 C31, C33
 with sigma for 1-2 distances of 0.006 and sigma for 1-3 distances of 0.006
4. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C92 \\sim C94: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C160) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C150)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C148)=Sof(H14P)=Sof(H14Q)=
 Sof(H14R)=Sof(C152)=Sof(H15G)=Sof(H15H)=Sof(H15I)=1-FVAR(1)
 Sof(C147)=Sof(H14J)=Sof(H14K)=Sof(H14L)=Sof(C149)=Sof(H14M)=Sof(H14N)=
 Sof(H14O)=Sof(C151)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=Sof(C100)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C102)=Sof(H10G)=Sof(H10H)=Sof(H10I)=1-FVAR(2)
 Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=
 Sof(C101)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(2)
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=Sof(H84A)=Sof(C88)=Sof(H88A)=Sof(H88B)=
 Sof(H88C)=1-FVAR(3)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=
 Sof(H84)=FVAR(3)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(4)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(4)
6.a Riding coordinates:
 C33(H33A,H33B,H33C), C87(H84), C85(H84A)
6.b Ternary CH refined with riding coordinates:
 C19(H19), C23(H23), C31(H31), C34(H34), C69(H69), C72(H72), C81(H81),
 C121(H121), C124(H124), C133(H133), C136(H136)
6.c Me refined with riding coordinates:
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C46(H46A,H46B,
 H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C), C85(H85A,H85B,H85C), C88(H88A,H88B,H88C), C97(H97A,H97B,H97C),
 C99(H99A,H99B,H99C), C101(H10A,H10B,H10C), C98(H98A,H98B,H98C), C100(H10D,H10E,
 H10F), C102(H10G,H10H,H10I), C147(H14J,H14K,H14L), C149(H14M,H14N,H14O),
 C151(H15A,H15B,H15C), C150(H15D,H15E,H15F), C148(H14P,H14Q,H14R), C152(H15G,
 H15H,H15I)
6.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C27(H27), C28(H28), C29(H29), C37(H37), C38(H38), C39(H39), C54(H54),
  C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C65(H65), C66(H66),
 C67(H67), C77(H77), C78(H78), C79(H79), C89(H89), C90(H90), C91(H91),
 C106(H106), C107(H107), C108(H108), C110(H110), C111(H111), C112(H112),
 C117(H117), C118(H118), C119(H119), C129(H129), C130(H130), C131(H131),
 C139(H139), C140(H140), C141(H141), C155(H155), C156(H156), C157(H157),
 C158(H158), C159(H159), C162(H162), C163(H163), C164(H164), C165(H165),
 C166(H166)
6.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C82(H82A,H82B,
 H82C), C83(H83A,H83B,H83C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,
 H95B,H95C), C122(H12A,H12B,H12C), C123(H12D,H12E,H12F), C125(H12G,H12H,H12I),
 C126(H12J,H12K,H12L), C134(H13A,H13B,H13C), C135(H13D,H13E,H13F), C137(H13G,
 H13H,H13I), C138(H13J,H13K,H13L), C143(H14A,H14B,H14C), C144(H14D,H14E,H14F),
 C145(H14G,H14H,H14I), C153(H15J,H15K,H15L), C160(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.59559(11) 0.89616(11) 0.72604(7) 0.0417(4) Uani 1 1 d . . . . .
N2 N 0.60706(10) 0.89343(10) 0.81963(7) 0.0391(3) Uani 1 1 d . . . . .
N3 N 0.94021(12) 0.86664(13) 0.61526(9) 0.0559(5) Uani 1 1 d . . . . .
N4 N 0.95392(11) 0.85829(12) 0.70160(9) 0.0491(4) Uani 1 1 d . . . . .
N5 N 0.22003(10) 0.50225(9) 0.68971(6) 0.0342(3) Uani 1 1 d . . . . .
N6 N 0.19751(10) 0.51880(9) 0.79058(6) 0.0346(3) Uani 1 1 d . . . . .
N7 N 0.17362(13) 0.21724(11) 0.73435(9) 0.0485(4) Uani 1 1 d . . . . .
N8 N 0.20402(16) 0.20516(12) 0.81450(10) 0.0587(5) Uani 1 1 d . . . . .
N9 N -0.18075(11) 1.29566(10) 0.70397(7) 0.0394(4) Uani 1 1 d . . . . .
N10 N -0.21199(11) 1.31929(10) 0.80543(7) 0.0397(4) Uani 1 1 d . . . . .
N11 N 0.48985(12) 0.36731(11) 0.21087(9) 0.0498(4) Uani 1 1 d . . . . .
N12 N 0.49126(11) 0.40488(13) 0.29185(8) 0.0533(5) Uani 1 1 d . . . . .
O1 O 0.73394(10) 0.88211(12) 0.72818(7) 0.0565(4) Uani 1 1 d . . . . .
O2 O 0.19858(11) 0.39678(9) 0.75756(6) 0.0479(3) Uani 1 1 d . . . . .
O3 O -0.31740(12) 1.42148(9) 0.75831(7) 0.0584(4) Uani 1 1 d . . . . .
C1 C 0.52098(13) 0.90399(12) 0.77120(9) 0.0399(4) Uani 1 1 d . . . . .
C2 C 0.52727(12) 0.90277(12) 0.82622(9) 0.0383(4) Uani 1 1 d . . . . .
C3 C 0.44811(13) 0.91200(12) 0.87351(9) 0.0397(4) Uani 1 1 d . . . . .
C4 C 0.41608(14) 0.91410(14) 0.93484(10) 0.0486(5) Uani 1 1 d . . . . .
H4 H 0.4500 0.9088 0.9575 0.058 Uiso 1 1 calc R . . . .
C5 C 0.33079(17) 0.92447(17) 0.96431(12) 0.0616(6) Uani 1 1 d . . . . .
H5 H 0.3085 0.9264 1.0070 0.074 Uiso 1 1 calc R . . . .
C6 C 0.27967(16) 0.93182(17) 0.93371(12) 0.0619(6) Uani 1 1 d . . . . .
H6 H 0.2232 0.9388 0.9551 0.074 Uiso 1 1 calc R . . . .
C7 C 0.31115(14) 0.92905(14) 0.86996(12) 0.0528(5) Uani 1 1 d . . . . .
C8 C 0.26700(17) 0.93511(16) 0.83151(14) 0.0600(6) Uani 1 1 d . . . . .
H8 H 0.2103 0.9412 0.8481 0.072 Uiso 1 1 calc R . . . .
C9 C 0.30630(17) 0.93211(15) 0.77079(14) 0.0609(7) Uani 1 1 d . . . . .
H9 H 0.2752 0.9376 0.7460 0.073 Uiso 1 1 calc R . . . .
C10 C 0.39196(16) 0.92114(14) 0.74274(12) 0.0518(5) Uani 1 1 d . . . . .
H10 H 0.4176 0.9183 0.7002 0.062 Uiso 1 1 calc R . . . .
C11 C 0.43676(14) 0.91467(12) 0.77876(10) 0.0429(4) Uani 1 1 d . . . . .
C12 C 0.39413(13) 0.91935(12) 0.84219(10) 0.0429(4) Uani 1 1 d . . . . .
C13 C 0.63014(12) 0.89970(12) 0.86829(8) 0.0366(4) Uani 1 1 d . . . . .
C14 C 0.61430(13) 0.97530(12) 0.88523(9) 0.0401(4) Uani 1 1 d . . . . .
C15 C 0.64544(14) 0.97909(13) 0.92835(9) 0.0464(5) Uani 1 1 d . . . . .
H15 H 0.6375 1.0294 0.9391 0.056 Uiso 1 1 calc R . . . .
C16 C 0.68750(15) 0.91102(14) 0.95558(10) 0.0489(5) Uani 1 1 d . . . . .
H16 H 0.7090 0.9146 0.9844 0.059 Uiso 1 1 calc R . . . .
C17 C 0.69832(14) 0.83781(13) 0.94092(9) 0.0447(4) Uani 1 1 d . . . . .
H17 H 0.7255 0.7916 0.9610 0.054 Uiso 1 1 calc R . . . .
C18 C 0.66994(12) 0.83038(12) 0.89708(9) 0.0397(4) Uani 1 1 d . . . . .
C19 C 0.68304(15) 0.74974(13) 0.87969(10) 0.0467(5) Uani 1 1 d . . . . .
H19 H 0.6337 0.7613 0.8674 0.056 Uiso 1 1 calc R . . . .
C20 C 0.76609(16) 0.70714(14) 0.82557(12) 0.0559(5) Uani 1 1 d . . . . .
H20A H 0.7648 0.7429 0.7924 0.084 Uiso 1 1 calc GR . . . .
H20B H 0.7710 0.6575 0.8130 0.084 Uiso 1 1 calc GR . . . .
H20C H 0.8160 0.6936 0.8365 0.084 Uiso 1 1 calc GR . . . .
C21 C 0.6825(2) 0.69392(17) 0.93134(13) 0.0649(7) Uani 1 1 d . . . . .
H21A H 0.6834 0.6463 0.9190 0.097 Uiso 1 1 calc GR . . . .
H21B H 0.6300 0.7229 0.9664 0.097 Uiso 1 1 calc GR . . . .
H21C H 0.7336 0.6768 0.9417 0.097 Uiso 1 1 calc GR . . . .
C22 C 0.49947(19) 1.12281(17) 0.90534(14) 0.0718(7) Uani 1 1 d . . . . .
H22A H 0.4659 1.1697 0.8865 0.108 Uiso 1 1 calc GR . . . .
H22B H 0.5303 1.1368 0.9230 0.108 Uiso 1 1 calc GR . . . .
H22C H 0.4603 1.1072 0.9369 0.108 Uiso 1 1 calc GR . . . .
C23 C 0.56543(15) 1.05167(14) 0.85760(11) 0.0506(5) Uani 1 1 d . . . . .
H23 H 0.5327 1.0406 0.8388 0.061 Uiso 1 1 calc R . . . .
C24 C 0.6266(2) 1.07507(18) 0.80871(13) 0.0685(7) Uani 1 1 d . . . . .
H24A H 0.6682 1.0297 0.7784 0.103 Uiso 1 1 calc GR . . . .
H24B H 0.6578 1.0885 0.8263 0.103 Uiso 1 1 calc GR . . . .
H24C H 0.5934 1.1221 0.7898 0.103 Uiso 1 1 calc GR . . . .
C25 C 0.60908(14) 0.89665(13) 0.66365(9) 0.0425(4) Uani 1 1 d . . . . .
C26 C 0.57612(13) 0.96966(13) 0.63700(9) 0.0431(4) Uani 1 1 d . . . . .
C27 C 0.59696(16) 0.96835(16) 0.57511(10) 0.0529(5) Uani 1 1 d . . . . .
H27 H 0.5753 1.0177 0.5565 0.063 Uiso 1 1 calc R . . . .
C28 C 0.64884(18) 0.89613(18) 0.54024(11) 0.0622(6) Uani 1 1 d . . . . .
H28 H 0.6642 0.8959 0.4978 0.075 Uiso 1 1 calc R . . . .
C29 C 0.6781(2) 0.82446(18) 0.56734(13) 0.0735(8) Uani 1 1 d . . . . .
H29 H 0.7125 0.7749 0.5433 0.088 Uiso 1 1 calc R . . . .
C30 C 0.6585(2) 0.82307(15) 0.62927(12) 0.0658(7) Uani 1 1 d . . . . .
C31 C 0.6859(3) 0.74357(19) 0.65973(18) 0.1145(16) Uani 1 1 d . U . . .
H31 H 0.6584 0.7587 0.7039 0.137 Uiso 1 1 calc R . . . .
C32 C 0.6515(3) 0.6941(2) 0.6486(2) 0.1157(16) Uani 1 1 d . U . . .
H32A H 0.6799 0.6738 0.6063 0.174 Uiso 1 1 calc GR . . . .
H32B H 0.5889 0.7273 0.6580 0.174 Uiso 1 1 calc GR . . . .
H32C H 0.6628 0.6483 0.6742 0.174 Uiso 1 1 calc GR . . . .
C33 C 0.7771(5) 0.6982(3) 0.6472(4) 0.180(3) Uani 1 1 d . U . . .
H33A H 0.7889 0.6562 0.6757 0.270 Uiso 1 1 d R . . . .
H33B H 0.7981 0.7344 0.6510 0.270 Uiso 1 1 d R . . . .
H33C H 0.8068 0.6729 0.6062 0.270 Uiso 1 1 d R . . . .
C34 C 0.51976(15) 1.04958(14) 0.67499(10) 0.0505(5) Uani 1 1 d . . . . .
H34 H 0.5032 1.0370 0.7181 0.061 Uiso 1 1 calc R . . . .
C35 C 0.56956(19) 1.09490(17) 0.66637(15) 0.0701(7) Uani 1 1 d . . . . .
H35A H 0.6216 1.0608 0.6763 0.105 Uiso 1 1 calc GR . . . .
H35B H 0.5329 1.1447 0.6928 0.105 Uiso 1 1 calc GR . . . .
H35C H 0.5863 1.1085 0.6244 0.105 Uiso 1 1 calc GR . . . .
C36 C 0.43628(18) 1.10202(18) 0.66215(15) 0.0724(7) Uani 1 1 d . . . . .
H36A H 0.4505 1.1155 0.6201 0.109 Uiso 1 1 calc GR . . . .
H36B H 0.4007 1.1519 0.6885 0.109 Uiso 1 1 calc GR . . . .
H36C H 0.4041 1.0723 0.6697 0.109 Uiso 1 1 calc GR . . . .
C37 C 0.89861(14) 0.87354(14) 0.67449(10) 0.0488(5) Uani 1 1 d . . . . .
H37 H 0.8395 0.8870 0.6941 0.059 Uiso 1 1 calc R . . . .
C38 C 1.03376(15) 0.84017(18) 0.65786(12) 0.0609(6) Uani 1 1 d . . . . .
H38 H 1.0850 0.8271 0.6645 0.073 Uiso 1 1 calc R . . . .
C39 C 1.02518(15) 0.84458(17) 0.60482(12) 0.0616(6) Uani 1 1 d . . . . .
H39 H 1.0696 0.8344 0.5666 0.074 Uiso 1 1 calc R . . . .
C40 C 0.90257(18) 0.8771(3) 0.56831(14) 0.0963(13) Uani 1 1 d . . . . .
C41 C 0.80598(16) 0.93016(18) 0.59359(11) 0.0604(6) Uani 1 1 d . . . . .
H41A H 0.7818 0.9357 0.5627 0.091 Uiso 1 1 calc GR . . . .
H41B H 0.7923 0.9836 0.6064 0.091 Uiso 1 1 calc GR . . . .
H41C H 0.7808 0.9058 0.6282 0.091 Uiso 1 1 calc GR . . . .
C42 C 0.9242(4) 0.7965(4) 0.5486(4) 0.244(5) Uani 1 1 d . U . . .
H42A H 0.8952 0.8023 0.5208 0.366 Uiso 1 1 calc GR . . . .
H42B H 0.9049 0.7693 0.5836 0.366 Uiso 1 1 calc GR . . . .
H42C H 0.9870 0.7644 0.5282 0.366 Uiso 1 1 calc GR . . . .
C43 C 0.9411(3) 0.9203(6) 0.51850(18) 0.222(5) Uani 1 1 d . U . . .
H43A H 0.9970 0.8803 0.4906 0.334 Uiso 1 1 calc GR . . . .
H43B H 0.9494 0.9579 0.5363 0.334 Uiso 1 1 calc GR . . . .
H43C H 0.9015 0.9504 0.4967 0.334 Uiso 1 1 calc GR . . . .
C44 C 0.92969(16) 0.8655(2) 0.76834(11) 0.0678(7) Uani 1 1 d . . . . .
C45 C 0.8781(3) 0.9617(3) 0.7856(2) 0.0847(17) Uani 0.743(9) 1 d . . P A 1
H45A H 0.8259 0.9869 0.7751 0.127 Uiso 0.743(9) 1 calc R . P A 1
H45B H 0.8615 0.9714 0.8288 0.127 Uiso 0.743(9) 1 calc R . P A 1
H45C H 0.9154 0.9851 0.7633 0.127 Uiso 0.743(9) 1 calc R . P A 1
C47 C 0.8716(4) 0.8313(5) 0.8005(2) 0.090(2) Uani 0.743(9) 1 d . . P A 1
H47A H 0.8219 0.8553 0.7873 0.134 Uiso 0.743(9) 1 calc R . P A 1
H47B H 0.9032 0.7726 0.7916 0.134 Uiso 0.743(9) 1 calc R . P A 1
H47C H 0.8510 0.8433 0.8439 0.134 Uiso 0.743(9) 1 calc R . P A 1
C49 C 1.0067(5) 0.8325(8) 0.7855(5) 0.093(3) Uani 0.743(9) 1 d . . P A 1
H49A H 1.0425 0.8573 0.7628 0.139 Uiso 0.743(9) 1 calc R . P A 1
H49B H 0.9882 0.8446 0.8286 0.139 Uiso 0.743(9) 1 calc R . P A 1
H49C H 1.0404 0.7738 0.7764 0.139 Uiso 0.743(9) 1 calc R . P A 1
C46 C 0.8476(8) 0.9008(18) 0.7976(5) 0.112(10) Uani 0.257(9) 1 d . . P A 2
H46A H 0.8188 0.8911 0.7754 0.168 Uiso 0.257(9) 1 calc R . P A 2
H46B H 0.8358 0.8792 0.8373 0.168 Uiso 0.257(9) 1 calc R . P A 2
H46C H 0.8257 0.9591 0.8025 0.168 Uiso 0.257(9) 1 calc R . P A 2
C48 C 0.9668(18) 0.7580(11) 0.7756(6) 0.135(10) Uani 0.257(9) 1 d . . P A 2
H48A H 1.0295 0.7276 0.7540 0.203 Uiso 0.257(9) 1 calc R . P A 2
H48B H 0.9536 0.7470 0.8182 0.203 Uiso 0.257(9) 1 calc R . P A 2
H48C H 0.9374 0.7413 0.7586 0.203 Uiso 0.257(9) 1 calc R . P A 2
C50 C 1.005(2) 0.859(3) 0.7792(11) 0.118(15) Uani 0.257(9) 1 d . . P A 2
H50A H 1.0587 0.8259 0.7458 0.177 Uiso 0.257(9) 1 calc R . P A 2
H50B H 0.9983 0.9127 0.7820 0.177 Uiso 0.257(9) 1 calc R . P A 2
H50C H 1.0084 0.8328 0.8168 0.177 Uiso 0.257(9) 1 calc R . P A 2
C51 C 0.22473(12) 0.56930(11) 0.69966(8) 0.0335(4) Uani 1 1 d . . . . .
C52 C 0.21098(12) 0.57933(11) 0.75885(8) 0.0347(4) Uani 1 1 d . . . . .
C53 C 0.21511(12) 0.65108(11) 0.76852(8) 0.0364(4) Uani 1 1 d . . . . .
C54 C 0.20534(13) 0.69295(13) 0.81586(9) 0.0434(4) Uani 1 1 d . . . . .
H54 H 0.1926 0.6752 0.8554 0.052 Uiso 1 1 calc R . . . .
C55 C 0.21479(14) 0.76381(13) 0.80422(11) 0.0505(5) Uani 1 1 d . . . . .
H55 H 0.2073 0.7933 0.8369 0.061 Uiso 1 1 calc R . . . .
C56 C 0.23416(14) 0.79103(13) 0.74815(11) 0.0484(5) Uani 1 1 d . . . . .
H56 H 0.2406 0.8381 0.7425 0.058 Uiso 1 1 calc R . . . .
C57 C 0.24480(12) 0.74886(11) 0.69784(10) 0.0408(4) Uani 1 1 d . . . . .
C58 C 0.26684(13) 0.76803(12) 0.63665(11) 0.0460(5) Uani 1 1 d . . . . .
H58 H 0.2754 0.8136 0.6256 0.055 Uiso 1 1 calc R . . . .
C59 C 0.27561(14) 0.72020(13) 0.59366(10) 0.0462(5) Uani 1 1 d . . . . .
H59 H 0.2909 0.7336 0.5530 0.055 Uiso 1 1 calc R . . . .
C60 C 0.26283(13) 0.65144(12) 0.60726(9) 0.0399(4) Uani 1 1 d . . . . .
H60 H 0.2689 0.6199 0.5764 0.048 Uiso 1 1 calc R . . . .
C61 C 0.24153(11) 0.63180(11) 0.66592(8) 0.0345(4) Uani 1 1 d . . . . .
C62 C 0.23404(11) 0.68102(11) 0.71035(9) 0.0362(4) Uani 1 1 d . . . . .
C63 C 0.18577(13) 0.51093(12) 0.85281(8) 0.0360(4) Uani 1 1 d . . . . .
C64 C 0.25775(14) 0.47432(14) 0.87056(9) 0.0460(5) Uani 1 1 d . . . . .
C65 C 0.24401(16) 0.46251(16) 0.93145(10) 0.0540(5) Uani 1 1 d . . . . .
H65 H 0.2922 0.4366 0.9443 0.065 Uiso 1 1 calc R . . . .
C66 C 0.16225(17) 0.48767(16) 0.97304(9) 0.0541(6) Uani 1 1 d . . . . .
H66 H 0.1543 0.4778 1.0141 0.065 Uiso 1 1 calc R . . . .
C67 C 0.09150(15) 0.52723(15) 0.95546(9) 0.0479(5) Uani 1 1 d . . . . .
H67 H 0.0350 0.5460 0.9849 0.058 Uiso 1 1 calc R . . . .
C68 C 0.10134(13) 0.54028(12) 0.89522(8) 0.0389(4) Uani 1 1 d . . . . .
C69 C 0.02359(14) 0.58313(14) 0.87559(9) 0.0455(5) Uani 1 1 d . . . . .
H69 H 0.0411 0.6066 0.8365 0.055 Uiso 1 1 calc R . . . .
C70 C -0.00142(16) 0.52304(17) 0.86420(12) 0.0569(6) Uani 1 1 d . . . . .
H70A H -0.0508 0.5515 0.8507 0.085 Uiso 1 1 calc GR . . . .
H70B H -0.0173 0.4976 0.9015 0.085 Uiso 1 1 calc GR . . . .
H70C H 0.0478 0.4814 0.8332 0.085 Uiso 1 1 calc GR . . . .
C71 C -0.05412(17) 0.65233(18) 0.91973(14) 0.0682(7) Uani 1 1 d . . . . .
H71A H -0.0364 0.6889 0.9282 0.102 Uiso 1 1 calc GR . . . .
H71B H -0.0768 0.6306 0.9572 0.102 Uiso 1 1 calc GR . . . .
H71C H -0.0992 0.6821 0.9023 0.102 Uiso 1 1 calc GR . . . .
C72 C 0.34882(15) 0.44844(18) 0.82568(11) 0.0597(6) Uani 1 1 d . . . . .
H72 H 0.3439 0.4686 0.7860 0.072 Uiso 1 1 calc R . . . .
C73 C 0.4045(2) 0.3572(3) 0.8171(2) 0.1023(12) Uani 1 1 d . . . . .
H73A H 0.3783 0.3341 0.8020 0.153 Uiso 1 1 calc GR . . . .
H73B H 0.4085 0.3354 0.8557 0.153 Uiso 1 1 calc GR . . . .
H73C H 0.4626 0.3430 0.7881 0.153 Uiso 1 1 calc GR . . . .
C74 C 0.39220(19) 0.4869(2) 0.84391(14) 0.0760(8) Uani 1 1 d . . . . .
H74A H 0.4510 0.4686 0.8146 0.114 Uiso 1 1 calc GR . . . .
H74B H 0.3948 0.4708 0.8838 0.114 Uiso 1 1 calc GR . . . .
H74C H 0.3585 0.5459 0.8450 0.114 Uiso 1 1 calc GR . . . .
C75 C 0.22591(13) 0.48001(11) 0.63321(8) 0.0369(4) Uani 1 1 d . . . . .
C76 C 0.30785(15) 0.43057(15) 0.59126(9) 0.0513(5) Uani 1 1 d . . . . .
C77 C 0.3119(2) 0.4071(2) 0.53714(11) 0.0767(8) Uani 1 1 d . . . . .
H77 H 0.3667 0.3731 0.5080 0.092 Uiso 1 1 calc R . . . .
C78 C 0.2372(2) 0.43281(19) 0.52504(11) 0.0699(7) Uani 1 1 d . . . . .
H78 H 0.2414 0.4158 0.4879 0.084 Uiso 1 1 calc R . . . .
C79 C 0.15766(18) 0.48229(15) 0.56613(10) 0.0533(5) Uani 1 1 d . . . . .
H79 H 0.1071 0.4996 0.5572 0.064 Uiso 1 1 calc R . . . .
C80 C 0.15024(15) 0.50742(13) 0.62090(9) 0.0442(4) Uani 1 1 d . . . . .
C81 C 0.38838(16) 0.40187(19) 0.60661(11) 0.0647(7) Uani 1 1 d . . . . .
H81 H 0.3739 0.4426 0.6371 0.078 Uiso 1 1 calc R . . . .
C82 C 0.4098(2) 0.3224(2) 0.63577(14) 0.0843(10) Uani 1 1 d . . . . .
H82A H 0.4218 0.2814 0.6077 0.126 Uiso 1 1 calc GR . . . .
H82B H 0.3606 0.3293 0.6723 0.126 Uiso 1 1 calc GR . . . .
H82C H 0.4609 0.3051 0.6462 0.126 Uiso 1 1 calc GR . . . .
C83 C 0.46570(19) 0.3973(2) 0.55254(13) 0.0785(8) Uani 1 1 d . . . . .
H83A H 0.4831 0.3564 0.5222 0.118 Uiso 1 1 calc GR . . . .
H83B H 0.5141 0.3826 0.5655 0.118 Uiso 1 1 calc GR . . . .
H83C H 0.4494 0.4501 0.5353 0.118 Uiso 1 1 calc GR . . . .
C84 C 0.06285(17) 0.56366(19) 0.66549(12) 0.0751(9) Uani 1 1 d D . . . .
C86 C 0.0233(4) 0.6455(3) 0.6306(3) 0.078(2) Uani 0.507(9) 1 d D . P B 1
H86A H 0.0671 0.6628 0.6114 0.117 Uiso 0.507(9) 1 calc R . P B 1
H86B H 0.0072 0.6342 0.5999 0.117 Uiso 0.507(9) 1 calc R . P B 1
H86C H -0.0280 0.6886 0.6596 0.117 Uiso 0.507(9) 1 calc R . P B 1
C87 C 0.0023(6) 0.5377(6) 0.6931(5) 0.126(5) Uani 0.507(9) 1 d D . P B 1
H87A H -0.0506 0.5815 0.7206 0.189 Uiso 0.507(9) 1 calc R . P B 1
H87B H -0.0113 0.5226 0.6625 0.189 Uiso 0.507(9) 1 calc R . P B 1
H87C H 0.0259 0.4908 0.7158 0.189 Uiso 0.507(9) 1 calc R . P B 1
H84 H 0.0723 0.5815 0.6950 0.151 Uiso 0.507(9) 1 d R . P B 1
C85 C 0.0359(4) 0.6441(3) 0.6753(4) 0.081(3) Uani 0.493(9) 1 d D . P B 2
H85A H -0.0225 0.6698 0.7059 0.122 Uiso 0.493(9) 1 calc R . P B 2
H85B H 0.0758 0.6488 0.6893 0.122 Uiso 0.493(9) 1 calc R . P B 2
H85C H 0.0352 0.6710 0.6378 0.122 Uiso 0.493(9) 1 calc R . P B 2
H84A H 0.0673 0.5416 0.7048 0.098 Uiso 0.493(9) 1 d R . P B 2
C88 C -0.0123(4) 0.5518(4) 0.6604(3) 0.0649(18) Uani 0.493(9) 1 d D . P B 2
H88A H 0.0087 0.4941 0.6534 0.097 Uiso 0.493(9) 1 calc R . P B 2
H88B H -0.0627 0.5730 0.6978 0.097 Uiso 0.493(9) 1 calc R . P B 2
H88C H -0.0288 0.5809 0.6268 0.097 Uiso 0.493(9) 1 calc R . P B 2
C89 C 0.19568(14) 0.24859(12) 0.76758(9) 0.0421(4) Uani 1 1 d . . . . .
H89 H 0.2040 0.2946 0.7589 0.050 Uiso 1 1 calc R . . . .
C90 C 0.1849(3) 0.1451(2) 0.81155(17) 0.0939(12) Uani 1 1 d . . . . .
H90 H 0.1853 0.1052 0.8397 0.113 Uiso 1 1 calc R . . . .
C91 C 0.1661(3) 0.15261(19) 0.76260(17) 0.0879(10) Uani 1 1 d . . . . .
H91 H 0.1502 0.1194 0.7494 0.105 Uiso 1 1 calc R . . . .
C92 C 0.2317(2) 0.21958(18) 0.86091(13) 0.0733(8) Uani 1 1 d . U . . .
C93 C 0.3203(4) 0.2134(5) 0.8266(3) 0.159(3) Uani 1 1 d . . . . .
H93A H 0.3625 0.1577 0.8097 0.238 Uiso 1 1 calc GR . . . .
H93B H 0.3388 0.2284 0.8540 0.238 Uiso 1 1 calc GR . . . .
H93C H 0.3166 0.2500 0.7940 0.238 Uiso 1 1 calc GR . . . .
C94 C 0.2367(6) 0.1588(3) 0.9063(3) 0.168(3) Uani 1 1 d . U . . .
H94A H 0.2816 0.1049 0.8870 0.253 Uiso 1 1 calc GR . . . .
H94B H 0.1807 0.1599 0.9245 0.253 Uiso 1 1 calc GR . . . .
H94C H 0.2511 0.1714 0.9376 0.253 Uiso 1 1 calc GR . . . .
C95 C 0.1721(3) 0.3041(2) 0.88726(15) 0.0916(11) Uani 1 1 d . . . . .
H95A H 0.1713 0.3414 0.8551 0.137 Uiso 1 1 calc GR . . . .
H95B H 0.1920 0.3153 0.9156 0.137 Uiso 1 1 calc GR . . . .
H95C H 0.1136 0.3114 0.9084 0.137 Uiso 1 1 calc GR . . . .
C96 C 0.15732(14) 0.24930(14) 0.67795(10) 0.0481(5) Uani 1 1 d . . . . .
C97 C 0.1847(8) 0.1732(6) 0.6407(3) 0.080(2) Uani 0.521(13) 1 d . . P C 1
H97A H 0.1477 0.1492 0.6624 0.121 Uiso 0.521(13) 1 calc R . P C 1
H97B H 0.1785 0.1887 0.6016 0.121 Uiso 0.521(13) 1 calc R . P C 1
H97C H 0.2452 0.1337 0.6346 0.121 Uiso 0.521(13) 1 calc R . P C 1
C99 C 0.0622(4) 0.3018(8) 0.6966(3) 0.092(4) Uani 0.521(13) 1 d . . P C 1
H99A H 0.0332 0.2701 0.7173 0.138 Uiso 0.521(13) 1 calc R . P C 1
H99B H 0.0435 0.3468 0.7239 0.138 Uiso 0.521(13) 1 calc R . P C 1
H99C H 0.0468 0.3230 0.6610 0.138 Uiso 0.521(13) 1 calc R . P C 1
C101 C 0.2117(6) 0.2856(5) 0.6464(4) 0.062(2) Uani 0.521(13) 1 d . . P C 1
H10A H 0.2727 0.2447 0.6367 0.092 Uiso 0.521(13) 1 calc R . P C 1
H10B H 0.2012 0.3063 0.6092 0.092 Uiso 0.521(13) 1 calc R . P C 1
H10C H 0.1979 0.3301 0.6720 0.092 Uiso 0.521(13) 1 calc R . P C 1
C98 C 0.1284(12) 0.2073(7) 0.6514(7) 0.106(4) Uani 0.479(13) 1 d . . P C 2
H98A H 0.1194 0.2325 0.6147 0.160 Uiso 0.479(13) 1 calc R . P C 2
H98B H 0.1727 0.1503 0.6416 0.160 Uiso 0.479(13) 1 calc R . P C 2
H98C H 0.0740 0.2113 0.6803 0.160 Uiso 0.479(13) 1 calc R . P C 2
C100 C 0.0878(7) 0.3411(4) 0.6898(3) 0.072(3) Uani 0.479(13) 1 d . . P C 2
H10D H 0.1059 0.3701 0.7075 0.109 Uiso 0.479(13) 1 calc R . P C 2
H10E H 0.0821 0.3637 0.6517 0.109 Uiso 0.479(13) 1 calc R . P C 2
H10F H 0.0320 0.3470 0.7176 0.109 Uiso 0.479(13) 1 calc R . P C 2
C102 C 0.2412(7) 0.2477(12) 0.6331(6) 0.124(6) Uani 0.479(13) 1 d . . P C 2
H10G H 0.2586 0.2761 0.6521 0.186 Uiso 0.479(13) 1 calc R . P C 2
H10H H 0.2873 0.1916 0.6217 0.186 Uiso 0.479(13) 1 calc R . P C 2
H10I H 0.2308 0.2746 0.5972 0.186 Uiso 0.479(13) 1 calc R . P C 2
C103 C -0.13644(13) 1.24720(12) 0.78272(8) 0.0385(4) Uani 1 1 d . . . . .
C104 C -0.11931(13) 1.23295(12) 0.72336(8) 0.0374(4) Uani 1 1 d . . . . .
C105 C -0.04651(13) 1.15281(12) 0.70204(9) 0.0391(4) Uani 1 1 d . . . . .
C106 C -0.00320(15) 1.10342(14) 0.65026(9) 0.0496(5) Uani 1 1 d . . . . .
H106 H -0.0184 1.1217 0.6156 0.060 Uiso 1 1 calc R . . . .
C107 C 0.06503(17) 1.02422(16) 0.64966(11) 0.0615(6) Uani 1 1 d . . . . .
H107 H 0.0951 0.9902 0.6137 0.074 Uiso 1 1 calc R . . . .
C108 C 0.08950(16) 0.99463(15) 0.69804(12) 0.0590(6) Uani 1 1 d . . . . .
H108 H 0.1358 0.9413 0.6953 0.071 Uiso 1 1 calc R . . . .
C109 C 0.04529(14) 1.04405(13) 0.75268(10) 0.0476(5) Uani 1 1 d . . . . .
C110 C 0.05918(16) 1.02182(15) 0.80814(12) 0.0552(5) Uani 1 1 d . . . . .
H110 H 0.1029 0.9693 0.8111 0.066 Uiso 1 1 calc R . . . .
C111 C 0.00920(16) 1.07646(15) 0.85712(11) 0.0565(6) Uani 1 1 d . . . . .
H111 H 0.0203 1.0610 0.8934 0.068 Uiso 1 1 calc R . . . .
C112 C -0.05850(15) 1.15520(14) 0.85616(10) 0.0488(5) Uani 1 1 d . . . . .
H112 H -0.0918 1.1914 0.8911 0.059 Uiso 1 1 calc R . . . .
C113 C -0.07488(13) 1.17799(12) 0.80372(9) 0.0403(4) Uani 1 1 d . . . . .
C114 C -0.02089(13) 1.12132(12) 0.75259(9) 0.0408(4) Uani 1 1 d . . . . .
C115 C -0.18183(13) 1.29704(11) 0.64473(8) 0.0373(4) Uani 1 1 d . . . . .
C116 C -0.21686(16) 1.25523(15) 0.63036(9) 0.0503(5) Uani 1 1 d . . . . .
C117 C -0.22096(16) 1.26093(16) 0.57297(10) 0.0552(6) Uani 1 1 d . . . . .
H117 H -0.2443 1.2329 0.5623 0.066 Uiso 1 1 calc R . . . .
C118 C -0.19186(14) 1.30624(15) 0.53189(9) 0.0502(5) Uani 1 1 d . . . . .
H118 H -0.1965 1.3105 0.4934 0.060 Uiso 1 1 calc R . . . .
C119 C -0.15573(14) 1.34595(13) 0.54629(9) 0.0450(5) Uani 1 1 d . . . . .
H119 H -0.1355 1.3770 0.5174 0.054 Uiso 1 1 calc R . . . .
C120 C -0.14867(12) 1.34096(11) 0.60253(8) 0.0375(4) Uani 1 1 d . . . . .
C121 C -0.10747(14) 1.38335(13) 0.61812(10) 0.0455(5) Uani 1 1 d . . . . .
H121 H -0.0882 1.3557 0.6521 0.055 Uiso 1 1 calc R . . . .
C122 C -0.02776(18) 1.37756(19) 0.56622(12) 0.0650(7) Uani 1 1 d . . . . .
H12A H 0.0146 1.3206 0.5534 0.098 Uiso 1 1 calc GR . . . .
H12B H -0.0019 1.4028 0.5795 0.098 Uiso 1 1 calc GR . . . .
H12C H -0.0448 1.4056 0.5325 0.098 Uiso 1 1 calc GR . . . .
C123 C -0.1734(2) 1.47109(17) 0.63993(16) 0.0739(8) Uani 1 1 d . . . . .
H12D H -0.1470 1.4959 0.6530 0.111 Uiso 1 1 calc GR . . . .
H12E H -0.2235 1.4736 0.6738 0.111 Uiso 1 1 calc GR . . . .
H12F H -0.1922 1.5004 0.6071 0.111 Uiso 1 1 calc GR . . . .
C124 C -0.2533(2) 1.2086(2) 0.67747(12) 0.0725(8) Uani 1 1 d . . . . .
H124 H -0.2276 1.1988 0.7090 0.087 Uiso 1 1 calc R . . . .
C125 C -0.2268(3) 1.1262(2) 0.65319(16) 0.0859(9) Uani 1 1 d . . . . .
H12G H -0.2559 1.1328 0.6252 0.129 Uiso 1 1 calc GR . . . .
H12H H -0.2433 1.0955 0.6866 0.129 Uiso 1 1 calc GR . . . .
H12I H -0.1639 1.0971 0.6321 0.129 Uiso 1 1 calc GR . . . .
C126 C -0.3482(3) 1.2582(3) 0.7076(2) 0.1274(18) Uani 1 1 d . . . . .
H12J H -0.3619 1.3120 0.7200 0.191 Uiso 1 1 calc GR . . . .
H12K H -0.3684 1.2320 0.7430 0.191 Uiso 1 1 calc GR . . . .
H12L H -0.3769 1.2636 0.6796 0.191 Uiso 1 1 calc GR . . . .
C127 C -0.24648(13) 1.35326(12) 0.86532(8) 0.0392(4) Uani 1 1 d . . . . .
C128 C -0.32250(15) 1.35434(14) 0.90612(9) 0.0482(5) Uani 1 1 d . . . . .
C129 C -0.35858(17) 1.39313(18) 0.96275(10) 0.0615(6) Uani 1 1 d . . . . .
H129 H -0.4106 1.3954 0.9907 0.074 Uiso 1 1 calc R . . . .
C130 C -0.32027(19) 1.4284(2) 0.97896(11) 0.0724(8) Uani 1 1 d . . . . .
H130 H -0.3463 1.4551 1.0178 0.087 Uiso 1 1 calc R . . . .
C131 C -0.24436(18) 1.42521(18) 0.93924(11) 0.0645(7) Uani 1 1 d . . . . .
H131 H -0.2184 1.4495 0.9512 0.077 Uiso 1 1 calc R . . . .
C132 C -0.20506(14) 1.38694(13) 0.88176(9) 0.0463(5) Uani 1 1 d . . . . .
C133 C -0.12306(15) 1.38654(14) 0.83838(10) 0.0501(5) Uani 1 1 d . . . . .
H133 H -0.0999 1.3489 0.8029 0.060 Uiso 1 1 calc R . . . .
C134 C -0.14239(18) 1.46975(17) 0.81573(14) 0.0669(7) Uani 1 1 d . . . . .
H13A H -0.0888 1.4677 0.7870 0.100 Uiso 1 1 calc GR . . . .
H13B H -0.1663 1.5084 0.8497 0.100 Uiso 1 1 calc GR . . . .
H13C H -0.1845 1.4869 0.7959 0.100 Uiso 1 1 calc GR . . . .
C135 C -0.05265(17) 1.35608(17) 0.86529(13) 0.0623(6) Uani 1 1 d . . . . .
H13D H -0.0008 1.3556 0.8351 0.093 Uiso 1 1 calc GR . . . .
H13E H -0.0385 1.3012 0.8778 0.093 Uiso 1 1 calc GR . . . .
H13F H -0.0735 1.3919 0.9003 0.093 Uiso 1 1 calc GR . . . .
C136 C -0.36341(18) 1.31288(17) 0.88917(11) 0.0594(6) Uani 1 1 d . . . . .
H136 H -0.3619 1.3261 0.8472 0.071 Uiso 1 1 calc R . . . .
C137 C -0.3112(2) 1.2221(2) 0.8888(2) 0.0902(10) Uani 1 1 d . . . . .
H13G H -0.3367 1.1966 0.8756 0.135 Uiso 1 1 calc GR . . . .
H13H H -0.3115 1.2071 0.9294 0.135 Uiso 1 1 calc GR . . . .
H13I H -0.2514 1.2039 0.8612 0.135 Uiso 1 1 calc GR . . . .
C138 C -0.4576(2) 1.3408(2) 0.92913(16) 0.0817(9) Uani 1 1 d . . . . .
H13J H -0.4913 1.3998 0.9297 0.122 Uiso 1 1 calc GR . . . .
H13K H -0.4609 1.3249 0.9701 0.122 Uiso 1 1 calc GR . . . .
H13L H -0.4812 1.3158 0.9133 0.122 Uiso 1 1 calc GR . . . .
C139 C 0.45389(13) 0.42904(14) 0.25076(9) 0.0447(4) Uani 1 1 d . . . . .
H139 H 0.4088 0.4818 0.2500 0.054 Uiso 1 1 calc R . . . .
C140 C 0.55246(19) 0.3244(2) 0.27728(15) 0.0858(10) Uani 1 1 d . . . . .
H140 H 0.5887 0.2911 0.2990 0.103 Uiso 1 1 calc R . . . .
C141 C 0.55189(19) 0.30151(19) 0.22770(15) 0.0792(9) Uani 1 1 d . . . . .
H141 H 0.5878 0.2492 0.2074 0.095 Uiso 1 1 calc R . . . .
C142 C 0.46222(16) 0.37281(14) 0.15882(11) 0.0522(5) Uani 1 1 d . . . . .
C143 C 0.36688(19) 0.3933(2) 0.18526(15) 0.0821(9) Uani 1 1 d . . . . .
H14A H 0.3451 0.4010 0.1526 0.123 Uiso 1 1 calc GR . . . .
H14B H 0.3328 0.4430 0.2116 0.123 Uiso 1 1 calc GR . . . .
H14C H 0.3617 0.3488 0.2085 0.123 Uiso 1 1 calc GR . . . .
C144 C 0.4691(2) 0.44074(17) 0.12316(11) 0.0665(7) Uani 1 1 d . . . . .
H14D H 0.5290 0.4305 0.1091 0.100 Uiso 1 1 calc GR . . . .
H14E H 0.4307 0.4915 0.1485 0.100 Uiso 1 1 calc GR . . . .
H14F H 0.4522 0.4448 0.0885 0.100 Uiso 1 1 calc GR . . . .
C145 C 0.5170(2) 0.29341(19) 0.12174(17) 0.0888(10) Uani 1 1 d . . . . .
H14G H 0.4983 0.2974 0.0880 0.133 Uiso 1 1 calc GR . . . .
H14H H 0.5104 0.2507 0.1468 0.133 Uiso 1 1 calc GR . . . .
H14I H 0.5779 0.2804 0.1063 0.133 Uiso 1 1 calc GR . . . .
C146 C 0.47061(15) 0.45769(18) 0.34295(10) 0.0570(6) Uani 1 1 d . . . . .
C147 C 0.5102(3) 0.4009(3) 0.38671(17) 0.0831(16) Uani 0.758(6) 1 d . . P D 1
H14J H 0.5734 0.3710 0.3671 0.125 Uiso 0.758(6) 1 calc R . P D 1
H14K H 0.4951 0.4327 0.4224 0.125 Uiso 0.758(6) 1 calc R . P D 1
H14L H 0.4876 0.3628 0.3986 0.125 Uiso 0.758(6) 1 calc R . P D 1
C149 C 0.5157(3) 0.5058(3) 0.31572(18) 0.0856(15) Uani 0.758(6) 1 d . . P D 1
H14M H 0.5783 0.4694 0.2989 0.128 Uiso 0.758(6) 1 calc R . P D 1
H14N H 0.4956 0.5361 0.2837 0.128 Uiso 0.758(6) 1 calc R . P D 1
H14O H 0.5030 0.5436 0.3466 0.128 Uiso 0.758(6) 1 calc R . P D 1
C151 C 0.3754(2) 0.5043(3) 0.37038(17) 0.0652(11) Uani 0.758(6) 1 d . . P D 1
H15A H 0.3522 0.4671 0.3869 0.098 Uiso 0.758(6) 1 calc R . P D 1
H15B H 0.3591 0.5421 0.4027 0.098 Uiso 0.758(6) 1 calc R . P D 1
H15C H 0.3517 0.5346 0.3397 0.098 Uiso 0.758(6) 1 calc R . P D 1
C150 C 0.4179(10) 0.5588(7) 0.3344(5) 0.075(4) Uani 0.242(6) 1 d . . P D 2
H15D H 0.3681 0.5718 0.3236 0.112 Uiso 0.242(6) 1 calc R . P D 2
H15E H 0.3978 0.5890 0.3722 0.112 Uiso 0.242(6) 1 calc R . P D 2
H15F H 0.4575 0.5736 0.3025 0.112 Uiso 0.242(6) 1 calc R . P D 2
C148 C 0.5418(8) 0.4528(9) 0.3589(7) 0.080(4) Uani 0.242(6) 1 d . . P D 2
H14P H 0.5169 0.4913 0.3932 0.120 Uiso 0.242(6) 1 calc R . P D 2
H14Q H 0.5751 0.3979 0.3695 0.120 Uiso 0.242(6) 1 calc R . P D 2
H14R H 0.5801 0.4660 0.3244 0.120 Uiso 0.242(6) 1 calc R . P D 2
C152 C 0.3994(11) 0.4542(12) 0.4014(6) 0.089(5) Uani 0.242(6) 1 d . . P D 2
H15G H 0.3527 0.4574 0.3910 0.134 Uiso 0.242(6) 1 calc R . P D 2
H15H H 0.4251 0.4032 0.4198 0.134 Uiso 0.242(6) 1 calc R . P D 2
H15I H 0.3759 0.4997 0.4298 0.134 Uiso 0.242(6) 1 calc R . P D 2
C153 C 0.7260(3) 0.1067(3) 0.49858(17) 0.1010(13) Uani 1 1 d . . . . .
H15J H 0.7699 0.1171 0.4672 0.151 Uiso 1 1 calc GR . . . .
H15K H 0.7544 0.0542 0.5144 0.151 Uiso 1 1 calc GR . . . .
H15L H 0.6929 0.1493 0.5312 0.151 Uiso 1 1 calc GR . . . .
C154 C 0.6669(2) 0.10596(19) 0.47291(11) 0.0713(8) Uani 1 1 d . . . . .
C155 C 0.6937(2) 0.04637(19) 0.43095(12) 0.0695(7) Uani 1 1 d . . . . .
H155 H 0.7522 0.0042 0.4179 0.083 Uiso 1 1 calc R . . . .
C156 C 0.6376(2) 0.0468(3) 0.40774(15) 0.0859(9) Uani 1 1 d . . . . .
H156 H 0.6584 0.0052 0.3785 0.103 Uiso 1 1 calc R . . . .
C157 C 0.5533(3) 0.1047(3) 0.42537(18) 0.1064(13) Uani 1 1 d . . . . .
H157 H 0.5146 0.1043 0.4095 0.128 Uiso 1 1 calc R . . . .
C158 C 0.5266(3) 0.1635(3) 0.46664(19) 0.1110(13) Uani 1 1 d . . . . .
H158 H 0.4677 0.2046 0.4797 0.133 Uiso 1 1 calc R . . . .
C159 C 0.5811(3) 0.1662(2) 0.49045(14) 0.0879(10) Uani 1 1 d . . . . .
H159 H 0.5600 0.2091 0.5187 0.106 Uiso 1 1 calc R . . . .
C160 C -0.2119(6) 1.2256(8) 1.0303(5) 0.272(6) Uani 1 1 d D U . . .
H16A H -0.2303 1.2805 1.0169 0.408 Uiso 1 1 calc GR . . . .
H16B H -0.2487 1.2277 1.0721 0.408 Uiso 1 1 calc GR . . . .
H16C H -0.2169 1.1933 1.0048 0.408 Uiso 1 1 calc GR . . . .
C161 C -0.1243(4) 1.1895(5) 1.02621(19) 0.140(2) Uani 1 1 d D . . . .
C162 C -0.0717(3) 1.1156(3) 1.03981(17) 0.0999(12) Uani 1 1 d . . . . .
H162 H -0.0873 1.0742 1.0471 0.120 Uiso 1 1 calc R . . . .
C163 C 0.0095(5) 1.1007(5) 1.04311(19) 0.151(2) Uani 1 1 d . . . . .
H163 H 0.0457 1.0498 1.0545 0.182 Uiso 1 1 calc R . . . .
C164 C 0.0321(7) 1.1546(7) 1.0310(3) 0.194(4) Uani 1 1 d . . . . .
H164 H 0.0864 1.1449 1.0304 0.233 Uiso 1 1 calc R . . . .
C165 C -0.0252(7) 1.2267(5) 1.0190(3) 0.163(3) Uani 1 1 d . . . . .
H165 H -0.0067 1.2661 1.0123 0.196 Uiso 1 1 calc R . . . .
C166 C -0.0997(6) 1.2537(4) 1.0146(2) 0.148(2) Uani 1 1 d . . . . .
H166 H -0.1337 1.3070 1.0054 0.177 Uiso 1 1 calc R . . . .
B1 B 0.65745(15) 0.88939(15) 0.75397(10) 0.0421(5) Uani 1 1 d . . . . .
B2 B 0.20409(14) 0.46240(13) 0.74780(9) 0.0366(4) Uani 1 1 d . . . . .
B3 B -0.24725(17) 1.35603(14) 0.75609(10) 0.0427(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.378(3) . ?
N1 C25 1.423(3) . ?
N1 B1 1.505(3) . ?
N2 C2 1.386(2) . ?
N2 C13 1.429(2) . ?
N2 B1 1.499(3) . ?
N3 C37 1.332(3) . ?
N3 C39 1.380(3) . ?
N3 C40 1.492(4) . ?
N4 C37 1.332(3) . ?
N4 C38 1.385(3) . ?
N4 C44 1.499(3) . ?
N5 C51 1.380(2) . ?
N5 C75 1.422(2) . ?
N5 B2 1.503(3) . ?
N6 C52 1.379(2) . ?
N6 C63 1.426(2) . ?
N6 B2 1.510(2) . ?
N7 C89 1.337(3) . ?
N7 C91 1.374(3) . ?
N7 C96 1.490(3) . ?
N8 C89 1.322(3) . ?
N8 C90 1.378(4) . ?
N8 C92 1.501(3) . ?
N9 C104 1.377(3) . ?
N9 C115 1.427(2) . ?
N9 B3 1.498(3) . ?
N10 C103 1.382(3) . ?
N10 C127 1.427(2) . ?
N10 B3 1.504(3) . ?
N11 C139 1.332(3) . ?
N11 C141 1.376(3) . ?
N11 C142 1.500(3) . ?
N12 C139 1.332(3) . ?
N12 C140 1.380(4) . ?
N12 C146 1.496(3) . ?
O1 B1 1.293(3) . ?
O2 B2 1.291(3) . ?
O3 B3 1.288(3) . ?
C1 C2 1.367(3) . ?
C1 C11 1.453(3) . ?
C2 C3 1.451(3) . ?
C3 C4 1.366(3) . ?
C3 C12 1.430(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.427(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.369(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.419(4) . ?
C7 C8 1.423(3) . ?
C7 C12 1.389(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.363(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.426(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 C12 1.425(3) . ?
C13 C14 1.400(3) . ?
C13 C18 1.403(3) . ?
C14 C15 1.395(3) . ?
C14 C23 1.517(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(3) . ?
C18 C19 1.518(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.523(3) . ?
C19 C21 1.529(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.541(4) . ?
C23 H23 1.0000 . ?
C23 C24 1.515(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.397(3) . ?
C25 C30 1.396(3) . ?
C26 C27 1.389(3) . ?
C26 C34 1.522(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(4) . ?
C30 C31 1.525(5) . ?
C31 H31 1.0000 . ?
C31 C32 1.481(7) . ?
C31 C33 1.429(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9801 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9799 . ?
C34 H34 1.0000 . ?
C34 C35 1.517(4) . ?
C34 C36 1.528(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.331(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.503(4) . ?
C40 C42 1.472(8) . ?
C40 C43 1.530(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.616(6) . ?
C44 C47 1.481(6) . ?
C44 C49 1.477(8) . ?
C44 C46 1.285(12) . ?
C44 C48 1.817(17) . ?
C44 C50 1.49(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.367(2) . ?
C51 C61 1.455(3) . ?
C52 C53 1.460(3) . ?
C53 C54 1.375(3) . ?
C53 C62 1.426(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.428(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.364(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.432(3) . ?
C57 C58 1.424(3) . ?
C57 C62 1.386(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.373(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.425(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.372(3) . ?
C61 C62 1.431(3) . ?
C63 C64 1.399(3) . ?
C63 C68 1.404(3) . ?
C64 C65 1.396(3) . ?
C64 C72 1.519(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.370(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.377(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.394(3) . ?
C68 C69 1.518(3) . ?
C69 H69 1.0000 . ?
C69 C70 1.525(3) . ?
C69 C71 1.521(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 1.0000 . ?
C72 C73 1.517(5) . ?
C72 C74 1.535(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.399(3) . ?
C75 C80 1.402(3) . ?
C76 C77 1.390(3) . ?
C76 C81 1.524(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.389(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.368(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.391(3) . ?
C80 C84 1.506(3) . ?
C81 H81 1.0000 . ?
C81 C82 1.511(5) . ?
C81 C83 1.530(4) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C86 1.638(6) . ?
C84 C87 1.386(7) . ?
C84 H84 0.9307 . ?
C84 C85 1.377(5) . ?
C84 H84A 0.9997 . ?
C84 C88 1.601(6) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C90 C91 1.323(5) . ?
C91 H91 0.9500 . ?
C92 C93 1.526(7) . ?
C92 C94 1.479(5) . ?
C92 C95 1.485(5) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.553(7) . ?
C96 C99 1.484(6) . ?
C96 C101 1.453(8) . ?
C96 C98 1.473(8) . ?
C96 C100 1.567(6) . ?
C96 C102 1.545(13) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 C104 1.371(3) . ?
C103 C113 1.453(3) . ?
C104 C105 1.448(3) . ?
C105 C106 1.372(3) . ?
C105 C114 1.428(3) . ?
C106 H106 0.9500 . ?
C106 C107 1.422(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.364(4) . ?
C108 H108 0.9500 . ?
C108 C109 1.424(3) . ?
C109 C110 1.425(3) . ?
C109 C114 1.387(3) . ?
C110 H110 0.9500 . ?
C110 C111 1.369(4) . ?
C111 H111 0.9500 . ?
C111 C112 1.420(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.376(3) . ?
C113 C114 1.426(3) . ?
C115 C116 1.401(3) . ?
C115 C120 1.399(3) . ?
C116 C117 1.397(3) . ?
C116 C124 1.523(4) . ?
C117 H117 0.9500 . ?
C117 C118 1.369(4) . ?
C118 H118 0.9500 . ?
C118 C119 1.386(3) . ?
C119 H119 0.9500 . ?
C119 C120 1.393(3) . ?
C120 C121 1.525(3) . ?
C121 H121 1.0000 . ?
C121 C122 1.526(3) . ?
C121 C123 1.519(4) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H124 1.0000 . ?
C124 C125 1.513(4) . ?
C124 C126 1.480(6) . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C127 C128 1.405(3) . ?
C127 C132 1.408(3) . ?
C128 C129 1.389(3) . ?
C128 C136 1.523(3) . ?
C129 H129 0.9500 . ?
C129 C130 1.376(4) . ?
C130 H130 0.9500 . ?
C130 C131 1.379(4) . ?
C131 H131 0.9500 . ?
C131 C132 1.396(3) . ?
C132 C133 1.516(3) . ?
C133 H133 1.0000 . ?
C133 C134 1.517(4) . ?
C133 C135 1.526(4) . ?
C134 H13A 0.9800 . ?
C134 H13B 0.9800 . ?
C134 H13C 0.9800 . ?
C135 H13D 0.9800 . ?
C135 H13E 0.9800 . ?
C135 H13F 0.9800 . ?
C136 H136 1.0000 . ?
C136 C137 1.510(5) . ?
C136 C138 1.524(4) . ?
C137 H13G 0.9800 . ?
C137 H13H 0.9800 . ?
C137 H13I 0.9800 . ?
C138 H13J 0.9800 . ?
C138 H13K 0.9800 . ?
C138 H13L 0.9800 . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
C140 C141 1.324(5) . ?
C141 H141 0.9500 . ?
C142 C143 1.533(4) . ?
C142 C144 1.493(4) . ?
C142 C145 1.505(4) . ?
C143 H14A 0.9800 . ?
C143 H14B 0.9800 . ?
C143 H14C 0.9800 . ?
C144 H14D 0.9800 . ?
C144 H14E 0.9800 . ?
C144 H14F 0.9800 . ?
C145 H14G 0.9800 . ?
C145 H14H 0.9800 . ?
C145 H14I 0.9800 . ?
C146 C147 1.529(4) . ?
C146 C149 1.487(5) . ?
C146 C151 1.475(4) . ?
C146 C150 1.705(12) . ?
C146 C148 1.496(12) . ?
C146 C152 1.569(12) . ?
C147 H14J 0.9800 . ?
C147 H14K 0.9800 . ?
C147 H14L 0.9800 . ?
C149 H14M 0.9800 . ?
C149 H14N 0.9800 . ?
C149 H14O 0.9800 . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C150 H15D 0.9800 . ?
C150 H15E 0.9800 . ?
C150 H15F 0.9800 . ?
C148 H14P 0.9800 . ?
C148 H14Q 0.9800 . ?
C148 H14R 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
C153 H15J 0.9800 . ?
C153 H15K 0.9800 . ?
C153 H15L 0.9800 . ?
C153 C154 1.474(5) . ?
C154 C155 1.379(4) . ?
C154 C159 1.386(5) . ?
C155 H155 0.9500 . ?
C155 C156 1.372(5) . ?
C156 H156 0.9500 . ?
C156 C157 1.355(6) . ?
C157 H157 0.9500 . ?
C157 C158 1.357(6) . ?
C158 H158 0.9500 . ?
C158 C159 1.381(6) . ?
C159 H159 0.9500 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C160 C161 1.421(8) . ?
C161 C162 1.351(8) . ?
C161 C166 1.476(10) . ?
C162 H162 0.9500 . ?
C162 C163 1.455(8) . ?
C163 H163 0.9500 . ?
C163 C164 1.263(9) . ?
C164 H164 0.9500 . ?
C164 C165 1.347(12) . ?
C165 H165 0.9500 . ?
C165 C166 1.288(10) . ?
C166 H166 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C25 124.44(16) . . ?
C1 N1 B1 108.79(16) . . ?
C25 N1 B1 126.76(17) . . ?
C2 N2 C13 124.26(16) . . ?
C2 N2 B1 108.73(15) . . ?
C13 N2 B1 126.33(16) . . ?
C37 N3 C39 108.2(2) . . ?
C37 N3 C40 125.9(2) . . ?
C39 N3 C40 125.9(2) . . ?
C37 N4 C38 108.4(2) . . ?
C37 N4 C44 124.27(18) . . ?
C38 N4 C44 127.19(19) . . ?
C51 N5 C75 123.14(15) . . ?
C51 N5 B2 108.74(14) . . ?
C75 N5 B2 128.06(15) . . ?
C52 N6 C63 123.19(15) . . ?
C52 N6 B2 108.75(14) . . ?
C63 N6 B2 127.91(15) . . ?
C89 N7 C91 107.8(2) . . ?
C89 N7 C96 125.45(18) . . ?
C91 N7 C96 126.7(2) . . ?
C89 N8 C90 107.8(2) . . ?
C89 N8 C92 124.6(2) . . ?
C90 N8 C92 127.6(2) . . ?
C104 N9 C115 123.86(15) . . ?
C104 N9 B3 108.59(15) . . ?
C115 N9 B3 127.37(16) . . ?
C103 N10 C127 124.18(16) . . ?
C103 N10 B3 108.72(15) . . ?
C127 N10 B3 127.03(16) . . ?
C139 N11 C141 107.8(2) . . ?
C139 N11 C142 123.35(18) . . ?
C141 N11 C142 128.8(2) . . ?
C139 N12 C140 107.4(2) . . ?
C139 N12 C146 125.1(2) . . ?
C140 N12 C146 127.5(2) . . ?
N1 C1 C11 139.79(18) . . ?
C2 C1 N1 110.46(16) . . ?
C2 C1 C11 109.74(18) . . ?
N2 C2 C3 139.60(17) . . ?
C1 C2 N2 110.30(17) . . ?
C1 C2 C3 110.10(17) . . ?
C4 C3 C2 137.93(19) . . ?
C4 C3 C12 117.73(19) . . ?
C12 C3 C2 104.33(17) . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(2) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 118.6 . . ?
C6 C5 C4 122.8(2) . . ?
C6 C5 H5 118.6 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 127.1(2) . . ?
C12 C7 C6 116.3(2) . . ?
C12 C7 C8 116.6(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 118.4 . . ?
C8 C9 C10 123.1(2) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.5(2) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 C1 137.8(2) . . ?
C10 C11 C12 117.6(2) . . ?
C12 C11 C1 104.58(17) . . ?
C7 C12 C3 124.4(2) . . ?
C7 C12 C11 124.4(2) . . ?
C11 C12 C3 111.25(18) . . ?
C14 C13 N2 118.83(17) . . ?
C14 C13 C18 121.31(17) . . ?
C18 C13 N2 119.84(17) . . ?
C13 C14 C23 121.75(17) . . ?
C15 C14 C13 118.22(18) . . ?
C15 C14 C23 120.03(19) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.99(19) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.14(19) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C19 120.34(17) . . ?
C17 C18 C13 118.01(19) . . ?
C17 C18 C19 121.64(18) . . ?
C18 C19 H19 107.4 . . ?
C18 C19 C20 110.71(18) . . ?
C18 C19 C21 113.42(18) . . ?
C20 C19 H19 107.4 . . ?
C20 C19 C21 110.3(2) . . ?
C21 C19 H19 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
C14 C23 C22 111.76(19) . . ?
C14 C23 H23 107.8 . . ?
C22 C23 H23 107.8 . . ?
C24 C23 C14 111.5(2) . . ?
C24 C23 C22 109.9(2) . . ?
C24 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N1 120.46(18) . . ?
C30 C25 N1 118.78(19) . . ?
C30 C25 C26 120.7(2) . . ?
C25 C26 C34 120.55(18) . . ?
C27 C26 C25 119.0(2) . . ?
C27 C26 C34 120.5(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(2) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(2) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C31 120.2(2) . . ?
C29 C30 C25 118.4(2) . . ?
C29 C30 C31 121.3(2) . . ?
C30 C31 H31 105.9 . . ?
C32 C31 C30 112.8(3) . . ?
C32 C31 H31 105.9 . . ?
C33 C31 C30 113.4(5) . . ?
C33 C31 H31 105.9 . . ?
C33 C31 C32 112.2(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.4 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34 107.6 . . ?
C26 C34 C36 111.8(2) . . ?
C35 C34 C26 111.1(2) . . ?
C35 C34 H34 107.6 . . ?
C35 C34 C36 111.0(2) . . ?
C36 C34 H34 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 H37 125.8 . . ?
N4 C37 N3 108.42(19) . . ?
N4 C37 H37 125.8 . . ?
N4 C38 H38 126.4 . . ?
C39 C38 N4 107.1(2) . . ?
C39 C38 H38 126.4 . . ?
N3 C39 H39 126.1 . . ?
C38 C39 N3 107.8(2) . . ?
C38 C39 H39 126.1 . . ?
N3 C40 C41 110.1(2) . . ?
N3 C40 C43 106.1(3) . . ?
C41 C40 C43 108.4(4) . . ?
C42 C40 N3 108.0(4) . . ?
C42 C40 C41 110.2(4) . . ?
C42 C40 C43 113.9(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 C45 104.6(3) . . ?
N4 C44 C48 93.5(5) . . ?
C47 C44 N4 111.8(3) . . ?
C47 C44 C45 109.0(4) . . ?
C49 C44 N4 111.8(4) . . ?
C49 C44 C45 105.8(6) . . ?
C49 C44 C47 113.3(6) . . ?
C46 C44 N4 113.9(5) . . ?
C46 C44 C48 105.7(16) . . ?
C46 C44 C50 134.0(13) . . ?
C50 C44 N4 107.0(10) . . ?
C50 C44 C48 92(2) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N5 C51 C61 139.10(16) . . ?
C52 C51 N5 110.61(16) . . ?
C52 C51 C61 110.27(16) . . ?
N6 C52 C53 139.92(16) . . ?
C51 C52 N6 110.36(16) . . ?
C51 C52 C53 109.71(16) . . ?
C54 C53 C52 137.69(19) . . ?
C54 C53 C62 118.01(18) . . ?
C62 C53 C52 104.29(15) . . ?
C53 C54 H54 120.8 . . ?
C53 C54 C55 118.4(2) . . ?
C55 C54 H54 120.8 . . ?
C54 C55 H55 118.6 . . ?
C56 C55 C54 122.86(19) . . ?
C56 C55 H55 118.6 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.18(19) . . ?
C57 C56 H56 119.9 . . ?
C58 C57 C56 127.21(19) . . ?
C62 C57 C56 115.9(2) . . ?
C62 C57 C58 116.83(19) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 C57 119.63(19) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 118.5 . . ?
C58 C59 C60 123.0(2) . . ?
C60 C59 H59 118.5 . . ?
C59 C60 H60 120.8 . . ?
C61 C60 C59 118.42(19) . . ?
C61 C60 H60 120.8 . . ?
C60 C61 C51 137.62(18) . . ?
C60 C61 C62 118.30(17) . . ?
C62 C61 C51 104.05(15) . . ?
C53 C62 C61 111.64(16) . . ?
C57 C62 C53 124.57(18) . . ?
C57 C62 C61 123.79(18) . . ?
C64 C63 N6 119.96(17) . . ?
C64 C63 C68 121.24(17) . . ?
C68 C63 N6 118.80(16) . . ?
C63 C64 C72 121.79(18) . . ?
C65 C64 C63 118.16(19) . . ?
C65 C64 C72 120.04(19) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 C64 121.1(2) . . ?
C66 C65 H65 119.4 . . ?
C65 C66 H66 119.9 . . ?
C65 C66 C67 120.19(19) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 119.4 . . ?
C66 C67 C68 121.2(2) . . ?
C68 C67 H67 119.4 . . ?
C63 C68 C69 120.72(17) . . ?
C67 C68 C63 117.94(19) . . ?
C67 C68 C69 121.32(18) . . ?
C68 C69 H69 107.4 . . ?
C68 C69 C70 110.59(19) . . ?
C68 C69 C71 113.25(18) . . ?
C70 C69 H69 107.4 . . ?
C71 C69 H69 107.4 . . ?
C71 C69 C70 110.4(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C64 C72 H72 107.6 . . ?
C64 C72 C74 111.2(2) . . ?
C73 C72 C64 112.0(3) . . ?
C73 C72 H72 107.6 . . ?
C73 C72 C74 110.7(3) . . ?
C74 C72 H72 107.6 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 N5 118.60(18) . . ?
C76 C75 C80 121.68(18) . . ?
C80 C75 N5 119.72(17) . . ?
C75 C76 C81 119.94(18) . . ?
C77 C76 C75 117.7(2) . . ?
C77 C76 C81 122.4(2) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 C76 121.0(2) . . ?
C78 C77 H77 119.5 . . ?
C77 C78 H78 119.7 . . ?
C79 C78 C77 120.6(2) . . ?
C79 C78 H78 119.7 . . ?
C78 C79 H79 119.7 . . ?
C78 C79 C80 120.5(2) . . ?
C80 C79 H79 119.7 . . ?
C75 C80 C84 120.94(17) . . ?
C79 C80 C75 118.5(2) . . ?
C79 C80 C84 120.5(2) . . ?
C76 C81 H81 107.2 . . ?
C76 C81 C83 112.9(2) . . ?
C82 C81 C76 110.1(3) . . ?
C82 C81 H81 107.2 . . ?
C82 C81 C83 112.0(3) . . ?
C83 C81 H81 107.2 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C80 C84 C86 105.6(3) . . ?
C80 C84 H84 107.3 . . ?
C80 C84 H84A 102.7 . . ?
C80 C84 C88 111.6(3) . . ?
C86 C84 H84 102.8 . . ?
C87 C84 C80 120.1(4) . . ?
C87 C84 C86 110.8(6) . . ?
C87 C84 H84 108.9 . . ?
C85 C84 C80 122.4(4) . . ?
C85 C84 H84A 102.5 . . ?
C85 C84 C88 111.3(4) . . ?
C88 C84 H84A 103.7 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C88 H88A 109.5 . . ?
C84 C88 H88B 109.5 . . ?
C84 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N7 C89 H89 125.6 . . ?
N8 C89 N7 108.87(19) . . ?
N8 C89 H89 125.6 . . ?
N8 C90 H90 126.0 . . ?
C91 C90 N8 108.0(2) . . ?
C91 C90 H90 126.0 . . ?
N7 C91 H91 126.2 . . ?
C90 C91 N7 107.5(2) . . ?
C90 C91 H91 126.2 . . ?
N8 C92 C93 105.8(3) . . ?
C94 C92 N8 110.8(3) . . ?
C94 C92 C93 111.1(5) . . ?
C94 C92 C95 113.2(4) . . ?
C95 C92 N8 108.8(2) . . ?
C95 C92 C93 106.7(4) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N7 C96 C97 104.1(4) . . ?
N7 C96 C100 109.6(3) . . ?
N7 C96 C102 107.0(5) . . ?
C99 C96 N7 105.4(3) . . ?
C99 C96 C97 109.0(6) . . ?
C101 C96 N7 109.5(3) . . ?
C101 C96 C97 110.1(5) . . ?
C101 C96 C99 117.7(6) . . ?
C98 C96 N7 115.3(4) . . ?
C98 C96 C100 108.3(6) . . ?
C98 C96 C102 111.5(9) . . ?
C102 C96 C100 104.6(7) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C96 C101 H10A 109.5 . . ?
C96 C101 H10B 109.5 . . ?
C96 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C100 H10D 109.5 . . ?
C96 C100 H10E 109.5 . . ?
C96 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C96 C102 H10G 109.5 . . ?
C96 C102 H10H 109.5 . . ?
C96 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
N10 C103 C113 139.47(17) . . ?
C104 C103 N10 109.92(17) . . ?
C104 C103 C113 110.17(17) . . ?
N9 C104 C105 139.33(16) . . ?
C103 C104 N9 110.81(17) . . ?
C103 C104 C105 109.53(17) . . ?
C106 C105 C104 137.17(19) . . ?
C106 C105 C114 117.95(19) . . ?
C114 C105 C104 104.79(16) . . ?
C105 C106 H106 120.8 . . ?
C105 C106 C107 118.4(2) . . ?
C107 C106 H106 120.8 . . ?
C106 C107 H107 118.3 . . ?
C108 C107 C106 123.4(2) . . ?
C108 C107 H107 118.3 . . ?
C107 C108 H108 120.2 . . ?
C107 C108 C109 119.7(2) . . ?
C109 C108 H108 120.2 . . ?
C108 C109 C110 127.2(2) . . ?
C114 C109 C108 116.4(2) . . ?
C114 C109 C110 116.4(2) . . ?
C109 C110 H110 120.1 . . ?
C111 C110 C109 119.7(2) . . ?
C111 C110 H110 120.1 . . ?
C110 C111 H111 118.5 . . ?
C110 C111 C112 123.0(2) . . ?
C112 C111 H111 118.5 . . ?
C111 C112 H112 120.6 . . ?
C113 C112 C111 118.8(2) . . ?
C113 C112 H112 120.6 . . ?
C112 C113 C103 138.10(19) . . ?
C112 C113 C114 117.65(19) . . ?
C114 C113 C103 104.24(16) . . ?
C109 C114 C105 124.23(19) . . ?
C109 C114 C113 124.44(19) . . ?
C113 C114 C105 111.26(17) . . ?
C116 C115 N9 119.37(18) . . ?
C120 C115 N9 119.10(17) . . ?
C120 C115 C116 121.52(17) . . ?
C115 C116 C124 120.33(19) . . ?
C117 C116 C115 118.1(2) . . ?
C117 C116 C124 121.5(2) . . ?
C116 C117 H117 119.5 . . ?
C118 C117 C116 121.1(2) . . ?
C118 C117 H117 119.5 . . ?
C117 C118 H118 119.9 . . ?
C117 C118 C119 120.19(18) . . ?
C119 C118 H118 119.9 . . ?
C118 C119 H119 119.5 . . ?
C118 C119 C120 120.9(2) . . ?
C120 C119 H119 119.5 . . ?
C115 C120 C121 120.86(16) . . ?
C119 C120 C115 118.07(18) . . ?
C119 C120 C121 121.07(19) . . ?
C120 C121 H121 107.4 . . ?
C120 C121 C122 112.95(18) . . ?
C122 C121 H121 107.4 . . ?
C123 C121 C120 110.79(19) . . ?
C123 C121 H121 107.4 . . ?
C123 C121 C122 110.6(2) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C116 C124 H124 106.5 . . ?
C125 C124 C116 113.1(2) . . ?
C125 C124 H124 106.5 . . ?
C126 C124 C116 110.9(3) . . ?
C126 C124 H124 106.5 . . ?
C126 C124 C125 112.9(3) . . ?
C124 C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
C124 C125 H12I 109.5 . . ?
H12G C125 H12H 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C124 C126 H12J 109.5 . . ?
C124 C126 H12K 109.5 . . ?
C124 C126 H12L 109.5 . . ?
H12J C126 H12K 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
C128 C127 N10 119.13(18) . . ?
C128 C127 C132 121.47(17) . . ?
C132 C127 N10 119.37(18) . . ?
C127 C128 C136 120.97(19) . . ?
C129 C128 C127 118.2(2) . . ?
C129 C128 C136 120.9(2) . . ?
C128 C129 H129 119.5 . . ?
C130 C129 C128 121.1(2) . . ?
C130 C129 H129 119.5 . . ?
C129 C130 H130 119.8 . . ?
C129 C130 C131 120.5(2) . . ?
C131 C130 H130 119.8 . . ?
C130 C131 H131 119.5 . . ?
C130 C131 C132 121.0(2) . . ?
C132 C131 H131 119.5 . . ?
C127 C132 C133 122.30(17) . . ?
C131 C132 C127 117.7(2) . . ?
C131 C132 C133 119.9(2) . . ?
C132 C133 H133 107.5 . . ?
C132 C133 C134 110.9(2) . . ?
C132 C133 C135 112.9(2) . . ?
C134 C133 H133 107.5 . . ?
C134 C133 C135 110.2(2) . . ?
C135 C133 H133 107.5 . . ?
C133 C134 H13A 109.5 . . ?
C133 C134 H13B 109.5 . . ?
C133 C134 H13C 109.5 . . ?
H13A C134 H13B 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C133 C135 H13D 109.5 . . ?
C133 C135 H13E 109.5 . . ?
C133 C135 H13F 109.5 . . ?
H13D C135 H13E 109.5 . . ?
H13D C135 H13F 109.5 . . ?
H13E C135 H13F 109.5 . . ?
C128 C136 H136 107.4 . . ?
C128 C136 C138 114.0(2) . . ?
C137 C136 C128 110.8(2) . . ?
C137 C136 H136 107.4 . . ?
C137 C136 C138 109.6(3) . . ?
C138 C136 H136 107.4 . . ?
C136 C137 H13G 109.5 . . ?
C136 C137 H13H 109.5 . . ?
C136 C137 H13I 109.5 . . ?
H13G C137 H13H 109.5 . . ?
H13G C137 H13I 109.5 . . ?
H13H C137 H13I 109.5 . . ?
C136 C138 H13J 109.5 . . ?
C136 C138 H13K 109.5 . . ?
C136 C138 H13L 109.5 . . ?
H13J C138 H13K 109.5 . . ?
H13J C138 H13L 109.5 . . ?
H13K C138 H13L 109.5 . . ?
N11 C139 H139 125.5 . . ?
N12 C139 N11 109.06(19) . . ?
N12 C139 H139 125.5 . . ?
N12 C140 H140 125.9 . . ?
C141 C140 N12 108.1(2) . . ?
C141 C140 H140 125.9 . . ?
N11 C141 H141 126.2 . . ?
C140 C141 N11 107.6(3) . . ?
C140 C141 H141 126.2 . . ?
N11 C142 C143 106.9(2) . . ?
N11 C142 C145 110.0(2) . . ?
C144 C142 N11 108.16(19) . . ?
C144 C142 C143 108.9(2) . . ?
C144 C142 C145 112.2(2) . . ?
C145 C142 C143 110.5(3) . . ?
C142 C143 H14A 109.5 . . ?
C142 C143 H14B 109.5 . . ?
C142 C143 H14C 109.5 . . ?
H14A C143 H14B 109.5 . . ?
H14A C143 H14C 109.5 . . ?
H14B C143 H14C 109.5 . . ?
C142 C144 H14D 109.5 . . ?
C142 C144 H14E 109.5 . . ?
C142 C144 H14F 109.5 . . ?
H14D C144 H14E 109.5 . . ?
H14D C144 H14F 109.5 . . ?
H14E C144 H14F 109.5 . . ?
C142 C145 H14G 109.5 . . ?
C142 C145 H14H 109.5 . . ?
C142 C145 H14I 109.5 . . ?
H14G C145 H14H 109.5 . . ?
H14G C145 H14I 109.5 . . ?
H14H C145 H14I 109.5 . . ?
N12 C146 C147 106.4(3) . . ?
N12 C146 C150 114.5(4) . . ?
N12 C146 C152 111.8(6) . . ?
C149 C146 N12 105.0(2) . . ?
C149 C146 C147 110.2(3) . . ?
C151 C146 N12 106.9(2) . . ?
C151 C146 C147 111.6(3) . . ?
C151 C146 C149 116.0(4) . . ?
C148 C146 N12 120.3(6) . . ?
C148 C146 C150 99.7(8) . . ?
C148 C146 C152 109.4(9) . . ?
C152 C146 C150 98.4(9) . . ?
C146 C147 H14J 109.5 . . ?
C146 C147 H14K 109.5 . . ?
C146 C147 H14L 109.5 . . ?
H14J C147 H14K 109.5 . . ?
H14J C147 H14L 109.5 . . ?
H14K C147 H14L 109.5 . . ?
C146 C149 H14M 109.5 . . ?
C146 C149 H14N 109.5 . . ?
C146 C149 H14O 109.5 . . ?
H14M C149 H14N 109.5 . . ?
H14M C149 H14O 109.5 . . ?
H14N C149 H14O 109.5 . . ?
C146 C151 H15A 109.5 . . ?
C146 C151 H15B 109.5 . . ?
C146 C151 H15C 109.5 . . ?
H15A C151 H15B 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C146 C150 H15D 109.5 . . ?
C146 C150 H15E 109.5 . . ?
C146 C150 H15F 109.5 . . ?
H15D C150 H15E 109.5 . . ?
H15D C150 H15F 109.5 . . ?
H15E C150 H15F 109.5 . . ?
C146 C148 H14P 109.5 . . ?
C146 C148 H14Q 109.5 . . ?
C146 C148 H14R 109.5 . . ?
H14P C148 H14Q 109.5 . . ?
H14P C148 H14R 109.5 . . ?
H14Q C148 H14R 109.5 . . ?
C146 C152 H15G 109.5 . . ?
C146 C152 H15H 109.5 . . ?
C146 C152 H15I 109.5 . . ?
H15G C152 H15H 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
H15J C153 H15K 109.5 . . ?
H15J C153 H15L 109.5 . . ?
H15K C153 H15L 109.5 . . ?
C154 C153 H15J 109.5 . . ?
C154 C153 H15K 109.5 . . ?
C154 C153 H15L 109.5 . . ?
C155 C154 C153 122.3(4) . . ?
C155 C154 C159 117.2(3) . . ?
C159 C154 C153 120.5(3) . . ?
C154 C155 H155 119.4 . . ?
C156 C155 C154 121.3(3) . . ?
C156 C155 H155 119.4 . . ?
C155 C156 H156 119.1 . . ?
C157 C156 C155 121.8(3) . . ?
C157 C156 H156 119.1 . . ?
C156 C157 H157 121.4 . . ?
C156 C157 C158 117.1(4) . . ?
C158 C157 H157 121.4 . . ?
C157 C158 H158 118.5 . . ?
C157 C158 C159 123.0(4) . . ?
C159 C158 H158 118.5 . . ?
C154 C159 H159 120.2 . . ?
C158 C159 C154 119.5(3) . . ?
C158 C159 H159 120.2 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C161 C160 H16A 109.5 . . ?
C161 C160 H16B 109.5 . . ?
C161 C160 H16C 109.5 . . ?
C160 C161 C166 107.5(8) . . ?
C162 C161 C160 131.1(8) . . ?
C162 C161 C166 120.5(6) . . ?
C161 C162 H162 120.5 . . ?
C161 C162 C163 118.9(5) . . ?
C163 C162 H162 120.5 . . ?
C162 C163 H163 119.7 . . ?
C164 C163 C162 120.6(8) . . ?
C164 C163 H163 119.7 . . ?
C163 C164 H164 121.9 . . ?
C163 C164 C165 116.2(9) . . ?
C165 C164 H164 121.9 . . ?
C164 C165 H165 113.1 . . ?
C166 C165 C164 133.8(7) . . ?
C166 C165 H165 113.1 . . ?
C161 C166 H166 125.0 . . ?
C165 C166 C161 109.9(6) . . ?
C165 C166 H166 125.0 . . ?
N2 B1 N1 101.72(16) . . ?
O1 B1 N1 129.22(19) . . ?
O1 B1 N2 129.07(18) . . ?
N5 B2 N6 101.49(15) . . ?
O2 B2 N5 128.59(17) . . ?
O2 B2 N6 129.92(17) . . ?
N9 B3 N10 101.90(16) . . ?
O3 B3 N9 128.96(18) . . ?
O3 B3 N10 129.12(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
