# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

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

data_su9
_database_code_depnum_ccdc_archive 'CCDC 2413196'
loop_
_audit_author_name
_audit_author_address
'Bochao Su'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-12-27 deposited with the CCDC.	2025-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H46 B2 N2 O2'
_chemical_formula_weight         584.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   14.2417(12)
_cell_length_b                   14.4218(12)
_cell_length_c                   16.5090(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.326(4)
_cell_angle_gamma                90
_cell_volume                     3299.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3662
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25849
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.038
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3779
_reflns_number_gt                2686
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0721P)²+1.5590P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3779
_refine_ls_number_parameters     203
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1478
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.76030(8) 0.53601(8) 0.65003(7) 0.0298(3) Uani 1 1 d . . . . .
N1 N 0.69574(9) 0.49034(9) 0.69436(8) 0.0259(3) Uani 1 1 d . U . . .
C10 C 0.63096(10) 0.75116(10) 0.53829(9) 0.0205(3) Uani 1 1 d . . . . .
C5 C 0.54479(11) 0.80499(10) 0.52450(9) 0.0236(3) Uani 1 1 d . . . . .
C6 C 0.53018(11) 0.87923(11) 0.46707(10) 0.0287(4) Uani 1 1 d . . . . .
H3 H 0.4717 0.9135 0.4571 0.034 Uiso 1 1 calc R U . . .
C7 C 0.59938(12) 0.90164(11) 0.42616(10) 0.0282(4) Uani 1 1 d . . . . .
H4 H 0.5887 0.9519 0.3879 0.034 Uiso 1 1 calc R U . . .
C8 C 0.68770(11) 0.85153(10) 0.43923(9) 0.0225(3) Uani 1 1 d . . . . .
C9 C 0.70386(10) 0.77593(9) 0.49360(9) 0.0200(3) Uani 1 1 d . . . . .
C1 C 0.64171(11) 0.67575(10) 0.59670(9) 0.0226(3) Uani 1 1 d . . . . .
C2 C 0.57043(12) 0.66133(11) 0.64022(10) 0.0270(3) Uani 1 1 d . . . . .
H8 H 0.5781 0.6123 0.6796 0.032 Uiso 1 1 calc R U . . .
C3 C 0.48759(12) 0.71679(11) 0.62792(11) 0.0304(4) Uani 1 1 d . . . . .
H9 H 0.4407 0.7061 0.6595 0.037 Uiso 1 1 calc R U . . .
C4 C 0.47464(11) 0.78606(11) 0.57045(10) 0.0288(4) Uani 1 1 d . . . . .
H10 H 0.4175 0.8223 0.5611 0.035 Uiso 1 1 calc R U . . .
B1 B 0.73435(13) 0.61640(11) 0.60676(11) 0.0235(4) Uani 1 1 d . . . . .
C12 C 0.66262(12) 0.40365(11) 0.64666(11) 0.0302(4) Uani 1 1 d . . . . .
C13 C 0.60297(13) 0.35045(12) 0.69759(12) 0.0373(4) Uani 1 1 d . . . . .
H13A H 0.5429 0.3853 0.6966 0.045 Uiso 1 1 calc R U . . .
H13B H 0.5846 0.2896 0.6709 0.045 Uiso 1 1 calc R U . . .
C14 C 0.65589(15) 0.33488(14) 0.78736(13) 0.0459(5) Uani 1 1 d . . . . .
H14A H 0.6128 0.3031 0.8178 0.055 Uiso 1 1 calc R U . . .
H14B H 0.7129 0.2949 0.7893 0.055 Uiso 1 1 calc R U . . .
C15 C 0.68772(15) 0.42691(15) 0.82828(12) 0.0459(5) Uani 1 1 d . . . . .
H15A H 0.7237 0.4158 0.8863 0.055 Uiso 1 1 calc R U . . .
H15B H 0.6299 0.4642 0.8302 0.055 Uiso 1 1 calc R U . . .
C16 C 0.74213(16) 0.34226(13) 0.62648(14) 0.0482(5) Uani 1 1 d . . . . .
H16A H 0.7130 0.2951 0.5857 0.072 Uiso 1 1 calc R U . . .
H16B H 0.7777 0.3119 0.6775 0.072 Uiso 1 1 calc R U . . .
H16C H 0.7865 0.3806 0.6034 0.072 Uiso 1 1 calc R U . . .
C17 C 0.59503(14) 0.43329(13) 0.56479(11) 0.0398(4) Uani 1 1 d . . . . .
H17A H 0.5633 0.3785 0.5357 0.060 Uiso 1 1 calc R U . . .
H17B H 0.6323 0.4645 0.5298 0.060 Uiso 1 1 calc R U . . .
H17C H 0.5461 0.4759 0.5764 0.060 Uiso 1 1 calc R U . . .
C18 C 0.76292(16) 0.58130(14) 0.81780(12) 0.0499(5) Uani 1 1 d . . . . .
H18A H 0.7859 0.5789 0.8785 0.075 Uiso 1 1 calc R U . . .
H18B H 0.7004 0.6130 0.8035 0.075 Uiso 1 1 calc R U . . .
H18C H 0.8096 0.6152 0.7938 0.075 Uiso 1 1 calc R U . . .
C19 C 0.85288(14) 0.43938(14) 0.79579(14) 0.0471(5) Uani 1 1 d . . . . .
H19A H 0.8896 0.4523 0.8525 0.071 Uiso 1 1 calc R U . . .
H19B H 0.8864 0.4662 0.7558 0.071 Uiso 1 1 calc R U . . .
H19C H 0.8470 0.3722 0.7874 0.071 Uiso 1 1 calc R U . . .
C11 C 0.75168(13) 0.48244(12) 0.78279(11) 0.0352(4) Uani 1 1 d . 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
O1 B1 1.3672(19) . ?
O1 N1 1.4578(16) . ?
N1 C12 1.495(2) . ?
N1 C11 1.498(2) . ?
C10 C5 1.425(2) . ?
C10 C1 1.438(2) . ?
C10 C9 1.450(2) . ?
C5 C4 1.413(2) . ?
C5 C6 1.413(2) . ?
C6 C7 1.356(2) . ?
C6 H3 0.9500 . ?
C7 C8 1.423(2) . ?
C7 H4 0.9500 . ?
C8 C9 1.397(2) . ?
C8 B1 1.553(2) 7_666 ?
C9 C9 1.484(3) 7_666 ?
C1 C2 1.388(2) . ?
C1 B1 1.549(2) . ?
C2 C3 1.401(2) . ?
C2 H8 0.9500 . ?
C3 C4 1.361(2) . ?
C3 H9 0.9500 . ?
C4 H10 0.9500 . ?
B1 C8 1.553(2) 7_666 ?
C12 C17 1.528(2) . ?
C12 C13 1.532(2) . ?
C12 C16 1.533(2) . ?
C13 C14 1.517(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.511(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C11 1.533(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C11 1.533(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C11 1.538(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O1 N1 121.31(12) . . ?
O1 N1 C12 105.81(11) . . ?
O1 N1 C11 105.57(12) . . ?
C12 N1 C11 118.84(12) . . ?
C5 C10 C1 118.27(13) . . ?
C5 C10 C9 118.40(13) . . ?
C1 C10 C9 123.32(13) . . ?
C4 C5 C6 119.57(14) . . ?
C4 C5 C10 119.88(14) . . ?
C6 C5 C10 120.52(14) . . ?
C7 C6 C5 120.21(14) . . ?
C7 C6 H3 119.9 . . ?
C5 C6 H3 119.9 . . ?
C6 C7 C8 121.46(14) . . ?
C6 C7 H4 119.3 . . ?
C8 C7 H4 119.3 . . ?
C9 C8 C7 120.17(14) . . ?
C9 C8 B1 121.07(13) . 7_666 ?
C7 C8 B1 118.75(13) . 7_666 ?
C8 C9 C10 119.20(13) . . ?
C8 C9 C9 119.61(17) . 7_666 ?
C10 C9 C9 121.17(16) . 7_666 ?
C2 C1 C10 118.87(13) . . ?
C2 C1 B1 124.62(14) . . ?
C10 C1 B1 116.51(13) . . ?
C1 C2 C3 122.10(15) . . ?
C1 C2 H8 118.9 . . ?
C3 C2 H8 118.9 . . ?
C4 C3 C2 119.64(15) . . ?
C4 C3 H9 120.2 . . ?
C2 C3 H9 120.2 . . ?
C3 C4 C5 121.14(14) . . ?
C3 C4 H10 119.4 . . ?
C5 C4 H10 119.4 . . ?
O1 B1 C1 130.20(15) . . ?
O1 B1 C8 111.74(14) . 7_666 ?
C1 B1 C8 118.04(13) . 7_666 ?
N1 C12 C17 106.85(13) . . ?
N1 C12 C13 106.10(13) . . ?
C17 C12 C13 108.03(14) . . ?
N1 C12 C16 115.99(15) . . ?
C17 C12 C16 108.39(15) . . ?
C13 C12 C16 111.15(14) . . ?
C14 C13 C12 113.39(15) . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 109.70(14) . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C11 113.00(16) . . ?
C14 C15 H15A 109.0 . . ?
C11 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C11 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C11 C18 106.42(13) . . ?
N1 C11 C15 105.94(14) . . ?
C18 C11 C15 108.86(17) . . ?
N1 C11 C19 115.95(15) . . ?
C18 C11 C19 108.05(16) . . ?
C15 C11 C19 111.35(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 O1 N1 C12 109.76(15) . . . . ?
B1 O1 N1 C11 -123.42(15) . . . . ?
C1 C10 C5 C4 2.7(2) . . . . ?
C9 C10 C5 C4 -176.46(13) . . . . ?
C1 C10 C5 C6 -179.31(14) . . . . ?
C9 C10 C5 C6 1.5(2) . . . . ?
C4 C5 C6 C7 176.12(15) . . . . ?
C10 C5 C6 C7 -1.9(2) . . . . ?
C5 C6 C7 C8 0.3(2) . . . . ?
C6 C7 C8 C9 1.6(2) . . . . ?
C6 C7 C8 B1 -177.35(15) . . . 7_666 ?
C7 C8 C9 C10 -1.9(2) . . . . ?
B1 C8 C9 C10 177.05(13) 7_666 . . . ?
C7 C8 C9 C9 179.77(16) . . . 7_666 ?
B1 C8 C9 C9 -1.3(2) 7_666 . . 7_666 ?
C5 C10 C9 C8 0.4(2) . . . . ?
C1 C10 C9 C8 -178.78(13) . . . . ?
C5 C10 C9 C9 178.67(15) . . . 7_666 ?
C1 C10 C9 C9 -0.5(2) . . . 7_666 ?
C5 C10 C1 C2 -3.2(2) . . . . ?
C9 C10 C1 C2 175.94(13) . . . . ?
C5 C10 C1 B1 177.33(13) . . . . ?
C9 C10 C1 B1 -3.5(2) . . . . ?
C10 C1 C2 C3 1.2(2) . . . . ?
B1 C1 C2 C3 -179.37(15) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C2 C3 C4 C5 -1.9(2) . . . . ?
C6 C5 C4 C3 -178.16(16) . . . . ?
C10 C5 C4 C3 -0.2(2) . . . . ?
N1 O1 B1 C1 2.1(2) . . . . ?
N1 O1 B1 C8 -176.69(12) . . . 7_666 ?
C2 C1 B1 O1 8.0(3) . . . . ?
C10 C1 B1 O1 -172.59(15) . . . . ?
C2 C1 B1 C8 -173.25(14) . . . 7_666 ?
C10 C1 B1 C8 6.2(2) . . . 7_666 ?
O1 N1 C12 C17 -70.48(15) . . . . ?
C11 N1 C12 C17 171.21(14) . . . . ?
O1 N1 C12 C13 174.43(12) . . . . ?
C11 N1 C12 C13 56.12(18) . . . . ?
O1 N1 C12 C16 50.48(17) . . . . ?
C11 N1 C12 C16 -67.83(19) . . . . ?
N1 C12 C13 C14 -53.34(18) . . . . ?
C17 C12 C13 C14 -167.62(15) . . . . ?
C16 C12 C13 C14 73.6(2) . . . . ?
C12 C13 C14 C15 56.6(2) . . . . ?
C13 C14 C15 C11 -57.1(2) . . . . ?
O1 N1 C11 C18 69.08(16) . . . . ?
C12 N1 C11 C18 -172.48(15) . . . . ?
O1 N1 C11 C15 -175.16(13) . . . . ?
C12 N1 C11 C15 -56.72(18) . . . . ?
O1 N1 C11 C19 -51.10(18) . . . . ?
C12 N1 C11 C19 67.34(19) . . . . ?
C14 C15 C11 N1 54.52(19) . . . . ?
C14 C15 C11 C18 168.62(15) . . . . ?
C14 C15 C11 C19 -72.4(2) . . . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.047

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

data_su8
_database_code_depnum_ccdc_archive 'CCDC 2413201'
loop_
_audit_author_name
_audit_author_address
'Bochao Su'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H72 B2 N2'
_chemical_formula_weight         842.81

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

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

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

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

_cell_length_a                   10.5812(5)
_cell_length_b                   19.2594(11)
_cell_length_c                   29.9453(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6102.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6360
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      66.45

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.917
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.385
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64031
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.951
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_full        67.499
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5479
_reflns_number_gt                3983
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0732P)²+4.4521P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5479
_refine_ls_number_parameters     307
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1852
_refine_ls_wR_factor_gt          0.1653
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.75213(19) 0.63998(10) 0.37938(6) 0.0353(4) Uani 1 1 d . . . . .
C9 C 0.6133(2) 0.43790(12) 0.52935(7) 0.0310(5) Uani 1 1 d . . . . .
C4 C 0.7474(2) 0.42548(13) 0.53158(7) 0.0343(5) Uani 1 1 d . . . . .
C19 C 0.7446(2) 0.58325(12) 0.34643(7) 0.0344(5) Uani 1 1 d . . . . .
C10 C 0.5666(2) 0.49324(12) 0.50140(7) 0.0319(5) Uani 1 1 d . . . . .
C8 C 0.5315(2) 0.39378(12) 0.55528(7) 0.0323(5) Uani 1 1 d . . . . .
C7 C 0.5882(2) 0.33837(12) 0.57908(7) 0.0364(5) Uani 1 1 d . . . . .
H7 H 0.5348 0.3084 0.5958 0.044 Uiso 1 1 calc R U . . .
C1 C 0.6553(2) 0.53492(12) 0.47542(7) 0.0334(5) Uani 1 1 d . . . . .
C5 C 0.7948(2) 0.36991(13) 0.55579(8) 0.0392(6) Uani 1 1 d . . . . .
H6 H 0.8834 0.3620 0.5563 0.047 Uiso 1 1 calc R U . . .
C24 C 0.6465(2) 0.58378(13) 0.31453(8) 0.0398(5) Uani 1 1 d . . . . .
C11 C 0.7027(2) 0.64337(12) 0.41960(7) 0.0333(5) Uani 1 1 d . . . . .
C20 C 0.8439(2) 0.53467(13) 0.34310(8) 0.0394(5) Uani 1 1 d . . . . .
C3 C 0.8321(2) 0.47042(14) 0.50815(8) 0.0409(6) Uani 1 1 d . . . . .
H4 H 0.9207 0.4644 0.5113 0.049 Uiso 1 1 calc R U . . .
C6 C 0.7158(2) 0.32549(13) 0.57939(8) 0.0393(6) Uani 1 1 d . . . . .
H1 H 0.7494 0.2871 0.5954 0.047 Uiso 1 1 calc R U . . .
C12 C 0.7447(2) 0.71112(13) 0.44236(8) 0.0421(6) Uani 1 1 d D . . . .
C2 C 0.7870(2) 0.52131(14) 0.48169(8) 0.0389(5) Uani 1 1 d . . . . .
H3 H 0.8460 0.5498 0.4663 0.047 Uiso 1 1 calc R U . . .
C23 C 0.6537(3) 0.53744(15) 0.27890(8) 0.0461(6) Uani 1 1 d . . . . .
H23 H 0.5881 0.5375 0.2572 0.055 Uiso 1 1 calc R U . . .
C21 C 0.8450(3) 0.48993(14) 0.30604(9) 0.0456(6) Uani 1 1 d . . . . .
H21 H 0.9120 0.4574 0.3031 0.055 Uiso 1 1 calc R U . . .
C22 C 0.7525(3) 0.49169(15) 0.27407(9) 0.0488(7) Uani 1 1 d . . . . .
H22 H 0.7565 0.4617 0.2489 0.059 Uiso 1 1 calc R U . . .
C28 C 0.5291(3) 0.62919(15) 0.31602(9) 0.0482(6) Uani 1 1 d . . . . .
H28 H 0.5401 0.6648 0.3400 0.058 Uiso 1 1 calc R U . . .
C25 C 0.9483(3) 0.52185(15) 0.37715(9) 0.0468(6) Uani 1 1 d . . . . .
H25 H 0.9417 0.5579 0.4011 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8258(3) 0.70590(14) 0.36545(8) 0.0516(7) Uani 1 1 d D . . . .
C29 C 0.4131(3) 0.58466(17) 0.32709(10) 0.0557(7) Uani 1 1 d . . . . .
H29A H 0.3991 0.5509 0.3031 0.083 Uiso 1 1 calc R U . . .
H29B H 0.3386 0.6146 0.3300 0.083 Uiso 1 1 calc R U . . .
H29C H 0.4274 0.5600 0.3553 0.083 Uiso 1 1 calc R U . . .
B1 B 0.6091(2) 0.59068(14) 0.44498(8) 0.0323(5) Uani 1 1 d . . . . .
C26 C 0.9279(3) 0.45019(16) 0.39846(10) 0.0603(8) Uani 1 1 d . . . . .
H26A H 0.8414 0.4471 0.4100 0.090 Uiso 1 1 calc R U . . .
H26B H 0.9880 0.4438 0.4230 0.090 Uiso 1 1 calc R U . . .
H26C H 0.9411 0.4140 0.3760 0.090 Uiso 1 1 calc R U . . .
C27 C 1.0818(3) 0.52501(19) 0.35709(11) 0.0622(8) Uani 1 1 d . . . . .
H27A H 1.0941 0.4856 0.3369 0.093 Uiso 1 1 calc R U . . .
H27B H 1.1444 0.5230 0.3811 0.093 Uiso 1 1 calc R U . . .
H27C H 1.0919 0.5685 0.3404 0.093 Uiso 1 1 calc R U . . .
C18 C 0.7661(3) 0.73812(18) 0.32453(14) 0.0764(11) Uani 1 1 d . . . . .
H18A H 0.8095 0.7817 0.3173 0.115 Uiso 1 1 calc R U . . .
H18B H 0.6766 0.7476 0.3304 0.115 Uiso 1 1 calc R U . . .
H18C H 0.7734 0.7060 0.2993 0.115 Uiso 1 1 calc R U . . .
C17 C 0.9606(3) 0.69002(19) 0.35471(12) 0.0692(10) Uani 1 1 d . . . . .
H17A H 1.0001 0.6666 0.3802 0.104 Uiso 1 1 calc R U . . .
H17B H 1.0058 0.7333 0.3484 0.104 Uiso 1 1 calc R U . . .
H17C H 0.9643 0.6597 0.3285 0.104 Uiso 1 1 calc R U . . .
C30 C 0.5073(4) 0.6665(2) 0.27125(11) 0.0703(9) Uani 1 1 d . . . . .
H30A H 0.5854 0.6898 0.2620 0.105 Uiso 1 1 calc R U . . .
H30B H 0.4400 0.7011 0.2747 0.105 Uiso 1 1 calc R U . . .
H30C H 0.4826 0.6326 0.2485 0.105 Uiso 1 1 calc R U . . .
C16 C 0.8327(4) 0.69493(19) 0.48012(16) 0.0908(14) Uani 1 1 d . . . . .
H16A H 0.8639 0.7383 0.4932 0.136 Uiso 1 1 calc R U . . .
H16B H 0.9042 0.6677 0.4689 0.136 Uiso 1 1 calc R U . . .
H16C H 0.7875 0.6682 0.5030 0.136 Uiso 1 1 calc R U . . .
C15 C 0.6379(3) 0.7536(2) 0.46177(17) 0.0970(16) Uani 1 1 d . . . . .
H15A H 0.5905 0.7253 0.4832 0.146 Uiso 1 1 calc R U . . .
H15B H 0.5813 0.7686 0.4377 0.146 Uiso 1 1 calc R U . . .
H15C H 0.6725 0.7945 0.4770 0.146 Uiso 1 1 calc R U . . .
C13A C 0.7786(5) 0.7581(2) 0.40177(14) 0.0399(16) Uani 0.560(10) 1 d D . P A 1
H13A H 0.8459 0.7916 0.4097 0.048 Uiso 0.560(10) 1 calc R U P A 1
H13B H 0.7036 0.7840 0.3912 0.048 Uiso 0.560(10) 1 calc R U P A 1
C13B C 0.8616(6) 0.7362(3) 0.41323(17) 0.045(2) Uani 0.440(10) 1 d D . P A 2
H13C H 0.9420 0.7164 0.4244 0.054 Uiso 0.440(10) 1 calc R U P A 2
H13D H 0.8681 0.7875 0.4126 0.054 Uiso 0.440(10) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C11 1.315(3) . ?
N1 C19 1.474(3) . ?
N1 C14 1.547(3) . ?
C9 C8 1.440(3) . ?
C9 C4 1.441(3) . ?
C9 C10 1.442(3) . ?
C4 C5 1.387(3) . ?
C4 C3 1.430(3) . ?
C19 C20 1.410(3) . ?
C19 C24 1.411(3) . ?
C10 C10 1.435(4) 5_666 ?
C10 C1 1.460(3) . ?
C8 C7 1.417(3) . ?
C8 B1 1.518(3) 5_666 ?
C7 C6 1.373(3) . ?
C7 H7 0.9500 . ?
C1 C2 1.430(3) . ?
C1 B1 1.491(4) . ?
C5 C6 1.389(3) . ?
C5 H6 0.9500 . ?
C24 C23 1.393(4) . ?
C24 C28 1.520(4) . ?
C11 C12 1.538(3) . ?
C11 B1 1.609(3) . ?
C20 C21 1.405(3) . ?
C20 C25 1.523(4) . ?
C3 C2 1.348(3) . ?
C3 H4 0.9500 . ?
C6 H1 0.9500 . ?
C12 C16 1.498(4) . ?
C12 C15 1.512(4) . ?
C12 C13A 1.557(4) . ?
C12 C13B 1.589(5) . ?
C2 H3 0.9500 . ?
C23 C22 1.375(4) . ?
C23 H23 0.9500 . ?
C21 C22 1.370(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C28 C29 1.534(4) . ?
C28 C30 1.539(4) . ?
C28 H28 1.0000 . ?
C25 C26 1.536(4) . ?
C25 C27 1.536(4) . ?
C25 H25 1.0000 . ?
C14 C17 1.493(5) . ?
C14 C18 1.512(5) . ?
C14 C13A 1.563(4) . ?
C14 C13B 1.591(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
B1 C8 1.518(3) 5_666 ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?

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
C11 N1 C19 128.94(19) . . ?
C11 N1 C14 114.00(19) . . ?
C19 N1 C14 117.05(17) . . ?
C8 C9 C4 118.0(2) . . ?
C8 C9 C10 122.9(2) . . ?
C4 C9 C10 119.1(2) . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 C9 120.6(2) . . ?
C3 C4 C9 119.6(2) . . ?
C20 C19 C24 120.3(2) . . ?
C20 C19 N1 119.9(2) . . ?
C24 C19 N1 119.2(2) . . ?
C10 C10 C9 120.3(3) 5_666 . ?
C10 C10 C1 120.0(3) 5_666 . ?
C9 C10 C1 119.7(2) . . ?
C7 C8 C9 117.5(2) . . ?
C7 C8 B1 124.5(2) . 5_666 ?
C9 C8 B1 118.0(2) . 5_666 ?
C6 C7 C8 123.8(2) . . ?
C6 C7 H7 118.1 . . ?
C8 C7 H7 118.1 . . ?
C2 C1 C10 117.1(2) . . ?
C2 C1 B1 122.1(2) . . ?
C10 C1 B1 120.8(2) . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H6 119.2 . . ?
C6 C5 H6 119.2 . . ?
C23 C24 C19 118.3(2) . . ?
C23 C24 C28 115.8(2) . . ?
C19 C24 C28 125.8(2) . . ?
N1 C11 C12 109.46(19) . . ?
N1 C11 B1 130.3(2) . . ?
C12 C11 B1 120.25(18) . . ?
C21 C20 C19 118.0(2) . . ?
C21 C20 C25 115.1(2) . . ?
C19 C20 C25 126.9(2) . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 H4 119.8 . . ?
C4 C3 H4 119.8 . . ?
C7 C6 C5 118.5(2) . . ?
C7 C6 H1 120.8 . . ?
C5 C6 H1 120.8 . . ?
C16 C12 C15 106.7(3) . . ?
C16 C12 C11 109.7(2) . . ?
C15 C12 C11 114.4(2) . . ?
C16 C12 C13A 124.5(3) . . ?
C15 C12 C13A 99.1(3) . . ?
C11 C12 C13A 102.3(2) . . ?
C16 C12 C13B 89.6(4) . . ?
C15 C12 C13B 128.9(4) . . ?
C11 C12 C13B 103.9(2) . . ?
C3 C2 C1 123.7(2) . . ?
C3 C2 H3 118.1 . . ?
C1 C2 H3 118.1 . . ?
C22 C23 C24 122.2(2) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C22 C21 C20 122.1(3) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C21 C22 C23 119.1(2) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C28 C29 109.8(2) . . ?
C24 C28 C30 111.5(2) . . ?
C29 C28 C30 109.2(3) . . ?
C24 C28 H28 108.8 . . ?
C29 C28 H28 108.8 . . ?
C30 C28 H28 108.8 . . ?
C20 C25 C26 108.8(2) . . ?
C20 C25 C27 113.5(2) . . ?
C26 C25 C27 109.1(3) . . ?
C20 C25 H25 108.5 . . ?
C26 C25 H25 108.5 . . ?
C27 C25 H25 108.5 . . ?
C17 C14 C18 108.0(2) . . ?
C17 C14 N1 111.8(2) . . ?
C18 C14 N1 110.2(2) . . ?
C17 C14 C13A 125.9(3) . . ?
C18 C14 C13A 99.6(3) . . ?
N1 C14 C13A 100.3(2) . . ?
C17 C14 C13B 92.4(3) . . ?
C18 C14 C13B 132.7(4) . . ?
N1 C14 C13B 100.3(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 B1 C8 117.8(2) . 5_666 ?
C1 B1 C11 122.8(2) . . ?
C8 B1 C11 118.4(2) 5_666 . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13A C14 104.1(3) . . ?
C12 C13A H13A 110.9 . . ?
C14 C13A H13A 110.9 . . ?
C12 C13A H13B 110.9 . . ?
C14 C13A H13B 110.9 . . ?
H13A C13A H13B 109.0 . . ?
C12 C13B C14 101.4(3) . . ?
C12 C13B H13C 111.5 . . ?
C14 C13B H13C 111.5 . . ?
C12 C13B H13D 111.5 . . ?
C14 C13B H13D 111.5 . . ?
H13C C13B H13D 109.3 . . ?

_refine_diff_density_max         0.288
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.048



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

data_su10
_database_code_depnum_ccdc_archive 'CCDC 2413200'
loop_
_audit_author_name
_audit_author_address
'Bochao Su'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-12-27 deposited with the CCDC.	2025-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H136 B2 K2 N8 O14'
_chemical_formula_weight         1701.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.2016(3)
_cell_length_b                   13.5917(3)
_cell_length_c                   27.9529(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.891(2)
_cell_angle_gamma                90
_cell_volume                     5012.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6767
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      67.90

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.319
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51540
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_av_R_equivalents  0.1375
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.164
_diffrn_reflns_theta_max         68.521
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9192
_reflns_number_gt                6444
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0970P)²+0.3290P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9192
_refine_ls_number_parameters     547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1962
_refine_ls_wR_factor_gt          0.1767
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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
K001 K 0.36346(4) 0.23177(5) 0.54326(2) 0.03472(19) Uani 1 1 d . . . . .
O1 O 0.47181(14) 0.21164(16) 0.63428(7) 0.0389(5) Uani 1 1 d . . . . .
O6 O 0.35078(14) 0.42642(15) 0.50401(7) 0.0392(5) Uani 1 1 d . . . . .
O2 O 0.58006(14) 0.22371(16) 0.54791(7) 0.0396(5) Uani 1 1 d . . . . .
O5 O 0.22405(15) 0.35891(15) 0.57768(7) 0.0398(5) Uani 1 1 d . . . . .
O3 O 0.27383(15) 0.03907(16) 0.55298(7) 0.0422(5) Uani 1 1 d . . . . .
O4 O 0.35295(16) 0.10497(15) 0.46474(7) 0.0411(5) Uani 1 1 d . . . . .
N1 N 0.06368(17) 0.38319(18) 0.32567(8) 0.0333(5) Uani 1 1 d . . . . .
O7 O 0.77284(18) 0.03288(19) 0.63628(10) 0.0597(7) Uani 1 1 d . . . . .
N3 N 0.48135(19) 0.27863(18) 0.45627(9) 0.0377(6) Uani 1 1 d . . . . .
N4 N 0.25190(17) 0.17855(18) 0.63265(9) 0.0363(6) Uani 1 1 d . . . . .
N2 N 0.18787(18) 0.3169(2) 0.36989(9) 0.0420(6) Uani 1 1 d . . . . .
C19 C -0.0262(2) 0.5153(2) 0.28196(10) 0.0357(6) Uani 1 1 d . . . . .
C14 C -0.0296(2) 0.4287(2) 0.30916(9) 0.0318(6) Uani 1 1 d . . . . .
C4 C 0.0527(2) 0.7129(2) 0.46505(10) 0.0326(6) Uani 1 1 d . . . . .
C15 C -0.1218(2) 0.3804(2) 0.31699(10) 0.0328(6) Uani 1 1 d . . . . .
C2 C 0.0915(2) 0.5847(2) 0.40814(11) 0.0359(6) Uani 1 1 d . . . . .
H3 H 0.1177 0.5666 0.3781 0.043 Uiso 1 1 calc R U . . .
C20 C -0.1263(2) 0.2806(2) 0.34171(10) 0.0358(6) Uani 1 1 d . . . . .
H20 H -0.0575 0.2658 0.3559 0.043 Uiso 1 1 calc R U . . .
C12 C 0.1260(2) 0.3350(2) 0.29480(10) 0.0358(6) Uani 1 1 d . . . . .
H12 H 0.1179 0.3303 0.2610 0.043 Uiso 1 1 calc R U . . .
C11 C 0.1028(2) 0.3697(2) 0.37196(10) 0.0356(6) Uani 1 1 d . . . . .
C16 C -0.2106(2) 0.4227(2) 0.29825(11) 0.0376(7) Uani 1 1 d . . . . .
H16 H -0.2738 0.3928 0.3045 0.045 Uiso 1 1 calc R U . . .
C10 C 0.0170(2) 0.5380(2) 0.48429(10) 0.0347(6) Uani 1 1 d . . . . .
C8 C -0.0221(2) 0.6736(2) 0.54251(10) 0.0352(6) Uani 1 1 d . . . . .
C1 C 0.0534(2) 0.5094(2) 0.43677(10) 0.0353(6) Uani 1 1 d . . . . .
C36 C 0.4219(2) 0.1612(3) 0.67158(11) 0.0439(7) Uani 1 1 d . . . . .
H36A H 0.4597 0.1712 0.7024 0.053 Uiso 1 1 calc R U . . .
H36B H 0.4200 0.0898 0.6647 0.053 Uiso 1 1 calc R U . . .
C23 C 0.0730(2) 0.5664(2) 0.27059(11) 0.0412(7) Uani 1 1 d . . . . .
H23 H 0.1287 0.5353 0.2904 0.049 Uiso 1 1 calc R U . . .
C18 C -0.1174(2) 0.5526(2) 0.26295(11) 0.0415(7) Uani 1 1 d . . . . .
H18 H -0.1167 0.6108 0.2441 0.050 Uiso 1 1 calc R U . . .
C13 C 0.2011(2) 0.2959(2) 0.32278(11) 0.0431(7) Uani 1 1 d . . . . .
H13 H 0.2559 0.2586 0.3111 0.052 Uiso 1 1 calc R U . . .
C9 C 0.0160(2) 0.6394(2) 0.49714(11) 0.0351(6) Uani 1 1 d . . . . .
C17 C -0.2087(2) 0.5067(2) 0.27094(11) 0.0412(7) Uani 1 1 d . . . . .
H17 H -0.2700 0.5332 0.2576 0.049 Uiso 1 1 calc R U . . .
C28 C 0.2519(2) 0.4649(2) 0.51281(12) 0.0422(7) Uani 1 1 d . . . . .
H28A H 0.2000 0.4263 0.4946 0.051 Uiso 1 1 calc R U . . .
H28B H 0.2476 0.5341 0.5019 0.051 Uiso 1 1 calc R U . . .
C32 C 0.5888(2) 0.2522(3) 0.46405(12) 0.0452(8) Uani 1 1 d . . . . .
H32A H 0.6291 0.2856 0.4396 0.054 Uiso 1 1 calc R U . . .
H32B H 0.5964 0.1804 0.4594 0.054 Uiso 1 1 calc R U . . .
C37 C 0.3160(2) 0.2000(3) 0.67510(11) 0.0430(7) Uani 1 1 d . . . . .
H37A H 0.2847 0.1706 0.7035 0.052 Uiso 1 1 calc R U . . .
H37B H 0.3188 0.2721 0.6799 0.052 Uiso 1 1 calc R U . . .
C43 C 0.2224(2) 0.0742(2) 0.63217(11) 0.0431(7) Uani 1 1 d . . . . .
H43A H 0.1663 0.0647 0.6543 0.052 Uiso 1 1 calc R U . . .
H43B H 0.2806 0.0342 0.6441 0.052 Uiso 1 1 calc R U . . .
C3 C 0.0937(2) 0.6813(2) 0.42008(11) 0.0399(7) Uani 1 1 d . . . . .
H4 H 0.1219 0.7281 0.3991 0.048 Uiso 1 1 calc R U . . .
C29 C 0.2322(2) 0.4598(2) 0.56485(12) 0.0419(7) Uani 1 1 d . . . . .
H29A H 0.2884 0.4911 0.5835 0.050 Uiso 1 1 calc R U . . .
H29B H 0.1686 0.4948 0.5717 0.050 Uiso 1 1 calc R U . . .
C35 C 0.5729(2) 0.1771(3) 0.62999(12) 0.0453(8) Uani 1 1 d . . . . .
H35A H 0.5722 0.1073 0.6198 0.054 Uiso 1 1 calc R U . . .
H35B H 0.6098 0.1817 0.6613 0.054 Uiso 1 1 calc R U . . .
C6 C 0.0093(2) 0.8436(2) 0.51899(11) 0.0427(7) Uani 1 1 d . . . . .
H7 H 0.0055 0.9118 0.5262 0.051 Uiso 1 1 calc R U . . .
C42 C 0.1895(2) 0.0380(2) 0.58361(12) 0.0435(7) Uani 1 1 d . . . . .
H42A H 0.1627 -0.0298 0.5860 0.052 Uiso 1 1 calc R U . . .
H42B H 0.1349 0.0807 0.5701 0.052 Uiso 1 1 calc R U . . .
C26 C 0.4731(3) 0.3845(2) 0.44644(12) 0.0463(8) Uani 1 1 d . . . . .
H26A H 0.4916 0.3969 0.4129 0.056 Uiso 1 1 calc R U . . .
H26B H 0.5223 0.4202 0.4676 0.056 Uiso 1 1 calc R U . . .
C38 C 0.4351(2) 0.2225(2) 0.41613(11) 0.0421(7) Uani 1 1 d . . . . .
H38A H 0.4784 0.2290 0.3881 0.051 Uiso 1 1 calc R U . . .
H38B H 0.3684 0.2519 0.4074 0.051 Uiso 1 1 calc R U . . .
C31 C 0.1606(2) 0.2407(2) 0.63209(12) 0.0442(8) Uani 1 1 d . . . . .
H31A H 0.1279 0.2342 0.6633 0.053 Uiso 1 1 calc R U . . .
H31B H 0.1123 0.2158 0.6071 0.053 Uiso 1 1 calc R U . . .
C41 C 0.2482(2) -0.0032(2) 0.50783(12) 0.0454(8) Uani 1 1 d . . . . .
H41A H 0.1891 0.0317 0.4932 0.054 Uiso 1 1 calc R U . . .
H41B H 0.2293 -0.0730 0.5121 0.054 Uiso 1 1 calc R U . . .
C34 C 0.6246(2) 0.2384(3) 0.59390(12) 0.0472(8) Uani 1 1 d . . . . .
H34A H 0.6196 0.3087 0.6027 0.057 Uiso 1 1 calc R U . . .
H34B H 0.6973 0.2206 0.5936 0.057 Uiso 1 1 calc R U . . .
C7 C -0.0256(2) 0.7743(2) 0.55062(12) 0.0419(7) Uani 1 1 d . . . . .
H8 H -0.0536 0.7968 0.5795 0.050 Uiso 1 1 calc R U . . .
C5 C 0.0498(2) 0.8121(2) 0.47660(11) 0.0414(7) Uani 1 1 d . . . . .
H6 H 0.0760 0.8591 0.4551 0.050 Uiso 1 1 calc R U . . .
C40 C 0.3353(2) 0.0036(2) 0.47571(12) 0.0440(7) Uani 1 1 d . . . . .
H40A H 0.3965 -0.0251 0.4916 0.053 Uiso 1 1 calc R U . . .
H40B H 0.3203 -0.0336 0.4459 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3679(3) 0.4250(2) 0.45396(11) 0.0452(8) Uani 1 1 d . . . . .
H27A H 0.3623 0.4924 0.4407 0.054 Uiso 1 1 calc R U . . .
H27B H 0.3166 0.3831 0.4373 0.054 Uiso 1 1 calc R U . . .
C33 C 0.6306(2) 0.2790(3) 0.51261(12) 0.0453(8) Uani 1 1 d . . . . .
H33A H 0.7042 0.2649 0.5147 0.054 Uiso 1 1 calc R U . . .
H33B H 0.6209 0.3503 0.5183 0.054 Uiso 1 1 calc R U . . .
C30 C 0.1800(2) 0.3478(2) 0.62285(12) 0.0446(7) Uani 1 1 d . . . . .
H30A H 0.1155 0.3849 0.6234 0.054 Uiso 1 1 calc R U . . .
H30B H 0.2263 0.3746 0.6482 0.054 Uiso 1 1 calc R U . . .
C21 C -0.2015(3) 0.2795(3) 0.38207(13) 0.0487(8) Uani 1 1 d . . . . .
H21A H -0.1832 0.3308 0.4054 0.073 Uiso 1 1 calc R U . . .
H21B H -0.1995 0.2151 0.3979 0.073 Uiso 1 1 calc R U . . .
H21C H -0.2700 0.2919 0.3688 0.073 Uiso 1 1 calc R U . . .
C22 C -0.1525(3) 0.2013(2) 0.30500(13) 0.0503(8) Uani 1 1 d . . . . .
H22A H -0.2201 0.2139 0.2908 0.075 Uiso 1 1 calc R U . . .
H22B H -0.1518 0.1368 0.3207 0.075 Uiso 1 1 calc R U . . .
H22C H -0.1026 0.2020 0.2799 0.075 Uiso 1 1 calc R U . . .
C39 C 0.4204(2) 0.1151(2) 0.42647(11) 0.0439(7) Uani 1 1 d . . . . .
H39A H 0.3922 0.0815 0.3976 0.053 Uiso 1 1 calc R U . . .
H39B H 0.4864 0.0844 0.4353 0.053 Uiso 1 1 calc R U . . .
C24 C 0.0698(3) 0.6762(2) 0.28299(14) 0.0534(9) Uani 1 1 d . . . . .
H24A H 0.0207 0.7094 0.2615 0.080 Uiso 1 1 calc R U . . .
H24B H 0.1371 0.7050 0.2792 0.080 Uiso 1 1 calc R U . . .
H24C H 0.0496 0.6842 0.3162 0.080 Uiso 1 1 calc R U . . .
C25 C 0.0974(3) 0.5534(3) 0.21792(12) 0.0517(8) Uani 1 1 d . . . . .
H25A H 0.0987 0.4831 0.2101 0.078 Uiso 1 1 calc R U . . .
H25B H 0.1637 0.5825 0.2120 0.078 Uiso 1 1 calc R U . . .
H25C H 0.0453 0.5862 0.1979 0.078 Uiso 1 1 calc R U . . .
B1 B 0.0559(2) 0.4044(3) 0.42172(12) 0.0362(7) Uani 1 1 d . . . . .
C44 C 0.8243(3) 0.0892(3) 0.67196(15) 0.0584(9) Uani 1 1 d . . . . .
H44A H 0.8017 0.0706 0.7042 0.070 Uiso 1 1 calc R U . . .
H44B H 0.8113 0.1602 0.6670 0.070 Uiso 1 1 calc R U . . .
C45 C 0.9357(3) 0.0667(3) 0.66725(16) 0.0648(11) Uani 1 1 d . . . . .
H45A H 0.9682 0.1143 0.6458 0.078 Uiso 1 1 calc R U . . .
H45B H 0.9719 0.0674 0.6988 0.078 Uiso 1 1 calc R U . . .
C47 C 0.8350(3) -0.0460(3) 0.62400(18) 0.0709(12) Uani 1 1 d . . . . .
H47A H 0.8404 -0.0488 0.5888 0.085 Uiso 1 1 calc R U . . .
H47B H 0.8045 -0.1085 0.6347 0.085 Uiso 1 1 calc R U . . .
C46 C 0.9342(3) -0.0349(4) 0.6460(2) 0.0849(15) Uani 1 1 d . . . . .
H46A H 0.9870 -0.0416 0.6219 0.102 Uiso 1 1 calc R U . . .
H46B H 0.9460 -0.0852 0.6712 0.102 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
K001 O5 2.723(2) . ?
K001 O4 2.791(2) . ?
K001 O2 2.860(2) . ?
K001 O6 2.867(2) . ?
K001 O1 2.890(2) . ?
K001 O3 2.891(2) . ?
K001 N3 2.999(3) . ?
K001 N4 3.030(2) . ?
O1 C35 1.424(3) . ?
O1 C36 1.427(4) . ?
O6 C27 1.425(4) . ?
O6 C28 1.435(4) . ?
O2 C34 1.410(4) . ?
O2 C33 1.425(4) . ?
O5 C30 1.415(4) . ?
O5 C29 1.422(4) . ?
O3 C41 1.417(4) . ?
O3 C42 1.426(4) . ?
O4 C39 1.421(4) . ?
O4 C40 1.432(4) . ?
N1 C12 1.377(4) . ?
N1 C11 1.389(4) . ?
N1 C14 1.440(3) . ?
O7 C47 1.400(5) . ?
O7 C44 1.414(4) . ?
N3 C26 1.468(4) . ?
N3 C32 1.472(4) . ?
N3 C38 1.473(4) . ?
N4 C37 1.463(4) . ?
N4 C43 1.470(4) . ?
N4 C31 1.472(4) . ?
N2 C11 1.336(4) . ?
N2 C13 1.364(4) . ?
C19 C18 1.396(4) . ?
C19 C14 1.403(4) . ?
C19 C23 1.525(4) . ?
C14 C15 1.406(4) . ?
C4 C5 1.387(4) . ?
C4 C9 1.437(4) . ?
C4 C3 1.450(4) . ?
C15 C16 1.392(4) . ?
C15 C20 1.524(4) . ?
C2 C3 1.355(4) . ?
C2 C1 1.402(4) . ?
C2 H3 0.9500 . ?
C20 C22 1.520(4) . ?
C20 C21 1.527(4) . ?
C20 H20 1.0000 . ?
C12 C13 1.351(4) . ?
C12 H12 0.9500 . ?
C11 B1 1.611(4) . ?
C16 C17 1.375(4) . ?
C16 H16 0.9500 . ?
C10 C9 1.424(4) . ?
C10 C10 1.438(6) 3_566 ?
C10 C1 1.479(4) . ?
C8 C7 1.388(5) . ?
C8 C9 1.456(4) . ?
C8 B1 1.533(5) 3_566 ?
C1 B1 1.489(5) . ?
C36 C37 1.501(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C23 C25 1.528(4) . ?
C23 C24 1.533(5) . ?
C23 H23 1.0000 . ?
C18 C17 1.382(5) . ?
C18 H18 0.9500 . ?
C13 H13 0.9500 . ?
C17 H17 0.9500 . ?
C28 C29 1.488(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C32 C33 1.494(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C43 C42 1.495(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C3 H4 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C35 C34 1.491(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C6 C7 1.382(5) . ?
C6 C5 1.384(5) . ?
C6 H7 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C26 C27 1.515(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C38 C39 1.501(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C31 C30 1.502(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C41 C40 1.485(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C7 H8 0.9500 . ?
C5 H6 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
B1 C8 1.533(5) 3_566 ?
C44 C45 1.512(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.503(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C47 C46 1.436(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

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
O5 K001 O4 130.78(7) . . ?
O5 K001 O2 133.99(7) . . ?
O4 K001 O2 92.05(6) . . ?
O5 K001 O6 61.18(6) . . ?
O4 K001 O6 105.56(6) . . ?
O2 K001 O6 95.65(6) . . ?
O5 K001 O1 93.99(6) . . ?
O4 K001 O1 130.11(6) . . ?
O2 K001 O1 59.43(6) . . ?
O6 K001 O1 116.43(6) . . ?
O5 K001 O3 104.97(6) . . ?
O4 K001 O3 60.30(6) . . ?
O2 K001 O3 111.89(6) . . ?
O6 K001 O3 148.57(6) . . ?
O1 K001 O3 91.36(6) . . ?
O5 K001 N3 121.78(7) . . ?
O4 K001 N3 60.46(6) . . ?
O2 K001 N3 60.01(6) . . ?
O6 K001 N3 61.25(6) . . ?
O1 K001 N3 118.62(6) . . ?
O3 K001 N3 119.59(7) . . ?
O5 K001 N4 60.50(6) . . ?
O4 K001 N4 119.24(7) . . ?
O2 K001 N4 117.76(6) . . ?
O6 K001 N4 120.81(6) . . ?
O1 K001 N4 59.42(6) . . ?
O3 K001 N4 59.63(6) . . ?
N3 K001 N4 177.48(7) . . ?
C35 O1 C36 111.1(2) . . ?
C35 O1 K001 113.28(17) . . ?
C36 O1 K001 117.50(16) . . ?
C27 O6 C28 110.4(2) . . ?
C27 O6 K001 110.74(17) . . ?
C28 O6 K001 108.23(16) . . ?
C34 O2 C33 111.5(2) . . ?
C34 O2 K001 114.98(17) . . ?
C33 O2 K001 116.05(17) . . ?
C30 O5 C29 111.4(2) . . ?
C30 O5 K001 123.37(17) . . ?
C29 O5 K001 117.70(17) . . ?
C41 O3 C42 111.2(2) . . ?
C41 O3 K001 111.71(17) . . ?
C42 O3 K001 113.29(17) . . ?
C39 O4 C40 111.4(2) . . ?
C39 O4 K001 121.06(17) . . ?
C40 O4 K001 115.45(17) . . ?
C12 N1 C11 108.0(2) . . ?
C12 N1 C14 121.7(2) . . ?
C11 N1 C14 130.0(2) . . ?
C47 O7 C44 108.4(3) . . ?
C26 N3 C32 109.4(2) . . ?
C26 N3 C38 109.8(2) . . ?
C32 N3 C38 111.1(2) . . ?
C26 N3 K001 108.83(18) . . ?
C32 N3 K001 110.58(18) . . ?
C38 N3 K001 107.11(17) . . ?
C37 N4 C43 110.2(2) . . ?
C37 N4 C31 110.2(2) . . ?
C43 N4 C31 109.7(2) . . ?
C37 N4 K001 109.74(17) . . ?
C43 N4 K001 111.01(18) . . ?
C31 N4 K001 105.92(17) . . ?
C11 N2 C13 106.8(2) . . ?
C18 C19 C14 118.0(3) . . ?
C18 C19 C23 119.4(3) . . ?
C14 C19 C23 122.6(3) . . ?
C19 C14 C15 121.3(3) . . ?
C19 C14 N1 119.4(2) . . ?
C15 C14 N1 119.0(3) . . ?
C5 C4 C9 121.2(3) . . ?
C5 C4 C3 120.3(3) . . ?
C9 C4 C3 118.6(3) . . ?
C16 C15 C14 118.1(3) . . ?
C16 C15 C20 119.5(3) . . ?
C14 C15 C20 122.2(2) . . ?
C3 C2 C1 124.8(3) . . ?
C3 C2 H3 117.6 . . ?
C1 C2 H3 117.6 . . ?
C22 C20 C15 109.7(2) . . ?
C22 C20 C21 110.7(3) . . ?
C15 C20 C21 112.3(2) . . ?
C22 C20 H20 108.0 . . ?
C15 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C13 C12 N1 105.5(2) . . ?
C13 C12 H12 127.3 . . ?
N1 C12 H12 127.3 . . ?
N2 C11 N1 108.5(2) . . ?
N2 C11 B1 122.8(3) . . ?
N1 C11 B1 128.6(2) . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C9 C10 C10 122.4(3) . 3_566 ?
C9 C10 C1 119.1(3) . . ?
C10 C10 C1 118.5(3) 3_566 . ?
C7 C8 C9 118.1(3) . . ?
C7 C8 B1 124.2(3) . 3_566 ?
C9 C8 B1 117.6(3) . 3_566 ?
C2 C1 C10 117.0(3) . . ?
C2 C1 B1 121.8(3) . . ?
C10 C1 B1 121.1(3) . . ?
O1 C36 C37 109.5(2) . . ?
O1 C36 H36A 109.8 . . ?
C37 C36 H36A 109.8 . . ?
O1 C36 H36B 109.8 . . ?
C37 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C19 C23 C25 110.9(3) . . ?
C19 C23 C24 111.5(3) . . ?
C25 C23 C24 109.8(3) . . ?
C19 C23 H23 108.2 . . ?
C25 C23 H23 108.2 . . ?
C24 C23 H23 108.2 . . ?
C17 C18 C19 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C12 C13 N2 111.2(3) . . ?
C12 C13 H13 124.4 . . ?
N2 C13 H13 124.4 . . ?
C10 C9 C4 120.6(3) . . ?
C10 C9 C8 122.3(3) . . ?
C4 C9 C8 117.1(3) . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
O6 C28 C29 109.9(2) . . ?
O6 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
O6 C28 H28B 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N3 C32 C33 113.6(3) . . ?
N3 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
N3 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
N4 C37 C36 113.1(3) . . ?
N4 C37 H37A 109.0 . . ?
C36 C37 H37A 109.0 . . ?
N4 C37 H37B 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
N4 C43 C42 113.2(3) . . ?
N4 C43 H43A 108.9 . . ?
C42 C43 H43A 108.9 . . ?
N4 C43 H43B 108.9 . . ?
C42 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H4 120.2 . . ?
C4 C3 H4 120.2 . . ?
O5 C29 C28 108.0(3) . . ?
O5 C29 H29A 110.1 . . ?
C28 C29 H29A 110.1 . . ?
O5 C29 H29B 110.1 . . ?
C28 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
O1 C35 C34 108.9(3) . . ?
O1 C35 H35A 109.9 . . ?
C34 C35 H35A 109.9 . . ?
O1 C35 H35B 109.9 . . ?
C34 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H7 120.5 . . ?
C5 C6 H7 120.5 . . ?
O3 C42 C43 109.5(2) . . ?
O3 C42 H42A 109.8 . . ?
C43 C42 H42A 109.8 . . ?
O3 C42 H42B 109.8 . . ?
C43 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
N3 C26 C27 113.1(3) . . ?
N3 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
N3 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
N3 C38 C39 114.2(3) . . ?
N3 C38 H38A 108.7 . . ?
C39 C38 H38A 108.7 . . ?
N3 C38 H38B 108.7 . . ?
C39 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
N4 C31 C30 114.4(3) . . ?
N4 C31 H31A 108.6 . . ?
C30 C31 H31A 108.6 . . ?
N4 C31 H31B 108.6 . . ?
C30 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
O3 C41 C40 110.2(3) . . ?
O3 C41 H41A 109.6 . . ?
C40 C41 H41A 109.6 . . ?
O3 C41 H41B 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
O2 C34 C35 110.6(3) . . ?
O2 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C6 C7 C8 123.7(3) . . ?
C6 C7 H8 118.2 . . ?
C8 C7 H8 118.2 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H6 119.5 . . ?
C4 C5 H6 119.5 . . ?
O4 C40 C41 108.9(3) . . ?
O4 C40 H40A 109.9 . . ?
C41 C40 H40A 109.9 . . ?
O4 C40 H40B 109.9 . . ?
C41 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
O6 C27 C26 108.5(3) . . ?
O6 C27 H27A 110.0 . . ?
C26 C27 H27A 110.0 . . ?
O6 C27 H27B 110.0 . . ?
C26 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
O2 C33 C32 109.4(3) . . ?
O2 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
O2 C33 H33B 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
O5 C30 C31 109.5(3) . . ?
O5 C30 H30A 109.8 . . ?
C31 C30 H30A 109.8 . . ?
O5 C30 H30B 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C39 C38 109.1(2) . . ?
O4 C39 H39A 109.9 . . ?
C38 C39 H39A 109.9 . . ?
O4 C39 H39B 109.9 . . ?
C38 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 B1 C8 118.0(3) . 3_566 ?
C1 B1 C11 122.5(3) . . ?
C8 B1 C11 119.3(3) 3_566 . ?
O7 C44 C45 106.0(3) . . ?
O7 C44 H44A 110.5 . . ?
C45 C44 H44A 110.5 . . ?
O7 C44 H44B 110.5 . . ?
C45 C44 H44B 110.5 . . ?
H44A C44 H44B 108.7 . . ?
C46 C45 C44 102.7(3) . . ?
C46 C45 H45A 111.2 . . ?
C44 C45 H45A 111.2 . . ?
C46 C45 H45B 111.2 . . ?
C44 C45 H45B 111.2 . . ?
H45A C45 H45B 109.1 . . ?
O7 C47 C46 110.4(3) . . ?
O7 C47 H47A 109.6 . . ?
C46 C47 H47A 109.6 . . ?
O7 C47 H47B 109.6 . . ?
C46 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C47 C46 C45 105.4(3) . . ?
C47 C46 H46A 110.7 . . ?
C45 C46 H46A 110.7 . . ?
C47 C46 H46B 110.7 . . ?
C45 C46 H46B 110.7 . . ?
H46A C46 H46B 108.8 . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_su5
_database_code_depnum_ccdc_archive 'CCDC 2413203'
loop_
_audit_author_name
_audit_author_address
'Bochao Su'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C160 H172 B4 F16 N8 Sb2'
_chemical_formula_weight         2797.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

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

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

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

_cell_length_a                   12.3898(6)
_cell_length_b                   17.0733(8)
_cell_length_c                   19.6357(9)
_cell_angle_alpha                109.541(2)
_cell_angle_beta                 106.403(2)
_cell_angle_gamma                93.078(2)
_cell_volume                     3704.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1454
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.437
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77669
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.021
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16955
_reflns_number_gt                11627
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0813P)²+1.8940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16955
_refine_ls_number_parameters     875
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1574
_refine_ls_wR_factor_gt          0.1376
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.5000 1.0000 1.0000 0.05049(11) Uani 1 2 d S . P . .
Sb2 Sb 0.0000 0.5000 1.0000 0.03948(10) Uani 1 2 d S . P . .
F1 F 0.5020(5) 0.89651(19) 0.93078(18) 0.1414(18) Uani 1 1 d . . . . .
F2 F 0.6559(3) 1.0179(3) 1.0314(3) 0.1547(19) Uani 1 1 d . . . . .
F3 F 0.4996(2) 1.05123(15) 0.92922(13) 0.0685(7) Uani 1 1 d . . . . .
F4 F -0.13880(19) 0.45053(14) 0.99906(12) 0.0631(6) Uani 1 1 d . . . . .
F5 F -0.0759(2) 0.52752(15) 0.91690(13) 0.0627(6) Uani 1 1 d . . . . .
F6 F 0.01776(19) 0.39688(12) 0.93424(12) 0.0530(5) Uani 1 1 d . . . . .
N1 N 0.11769(19) 0.50401(16) 0.77261(14) 0.0319(5) Uani 1 1 d . . . . .
N2 N -0.00051(19) 0.38689(16) 0.71127(14) 0.0320(5) Uani 1 1 d . . . . .
C5 C 0.2544(2) 0.48073(16) 0.51353(15) 0.0247(5) Uani 1 1 d . . . . .
C1 C 0.1576(2) 0.46410(16) 0.60216(15) 0.0249(5) Uani 1 1 d . . . . .
C4 C 0.3526(2) 0.45981(17) 0.55596(16) 0.0284(6) Uani 1 1 d . . . . .
H4 H 0.4188 0.4580 0.5404 0.034 Uiso 1 1 calc R U . . .
N3 N 0.46813(19) 1.08911(14) 0.26951(13) 0.0274(5) Uani 1 1 d . . . . .
C42 C 0.5713(2) 0.82740(16) 0.42246(16) 0.0263(5) Uani 1 1 d . . . . .
N4 N 0.32247(19) 0.99087(14) 0.22422(14) 0.0299(5) Uani 1 1 d . . . . .
C22 C 0.3931(4) 0.5533(3) 0.9359(2) 0.0703(13) Uani 1 1 d . . . . .
H37 H 0.3233 0.5615 0.9497 0.105 Uiso 1 1 calc R U . . .
H38 H 0.4482 0.6057 0.9622 0.105 Uiso 1 1 calc R U . . .
H36 H 0.4259 0.5083 0.9509 0.105 Uiso 1 1 calc R U . . .
C20 C 0.3646(3) 0.5289(3) 0.8497(2) 0.0568(10) Uani 1 1 d . . . . .
H3 H 0.3111 0.4741 0.8240 0.068 Uiso 1 1 calc R U . . .
C15 C 0.3049(3) 0.5944(3) 0.82489(19) 0.0490(9) Uani 1 1 d . . . . .
C14 C 0.1871(3) 0.5848(2) 0.79128(17) 0.0371(7) Uani 1 1 d . . . . .
C11 C 0.0535(2) 0.45159(18) 0.70165(16) 0.0280(6) Uani 1 1 d . . . . .
C26 C -0.0852(2) 0.3169(2) 0.65380(18) 0.0348(7) Uani 1 1 d . . . . .
C31 C -0.1981(3) 0.3146(2) 0.6565(2) 0.0412(8) Uani 1 1 d . . . . .
C35 C -0.2340(3) 0.3806(2) 0.7161(2) 0.0471(8) Uani 1 1 d . . . . .
H20 H -0.1715 0.4304 0.7427 0.057 Uiso 1 1 calc R U . . .
C36 C -0.3439(3) 0.4103(3) 0.6815(3) 0.0636(12) Uani 1 1 d . . . . .
H24 H -0.3404 0.4202 0.6358 0.095 Uiso 1 1 calc R U . . .
H1 H -0.3520 0.4626 0.7189 0.095 Uiso 1 1 calc R U . . .
H25 H -0.4095 0.3669 0.6678 0.095 Uiso 1 1 calc R U . . .
C21 C 0.4740(3) 0.5161(4) 0.8282(3) 0.0882(18) Uani 1 1 d . . . . .
H2 H 0.4586 0.5096 0.7746 0.132 Uiso 1 1 calc R U . . .
H39 H 0.5000 0.4655 0.8356 0.132 Uiso 1 1 calc R U . . .
H40 H 0.5334 0.5652 0.8606 0.132 Uiso 1 1 calc R U . . .
C19 C 0.1313(3) 0.6494(2) 0.77767(19) 0.0464(8) Uani 1 1 d . . . . .
C18 C 0.1996(4) 0.7251(3) 0.7935(2) 0.0686(12) Uani 1 1 d . . . . .
H83 H 0.1644 0.7701 0.7838 0.082 Uiso 1 1 calc R U . . .
C23 C 0.0033(3) 0.6443(2) 0.7551(2) 0.0551(10) Uani 1 1 d . . . . .
H5 H -0.0311 0.5835 0.7274 0.066 Uiso 1 1 calc R U . . .
C25 C -0.0442(5) 0.6908(3) 0.7022(3) 0.0955(19) Uani 1 1 d . . . . .
H7 H -0.0114 0.6759 0.6604 0.143 Uiso 1 1 calc R U . . .
H8 H -0.0244 0.7517 0.7308 0.143 Uiso 1 1 calc R U . . .
H6 H -0.1273 0.6749 0.6812 0.143 Uiso 1 1 calc R U . . .
C24 C -0.0328(4) 0.6756(3) 0.8271(3) 0.0791(14) Uani 1 1 d . . . . .
H9 H -0.1161 0.6700 0.8124 0.119 Uiso 1 1 calc R U . . .
H10 H 0.0011 0.7349 0.8564 0.119 Uiso 1 1 calc R U . . .
H11 H -0.0064 0.6420 0.8585 0.119 Uiso 1 1 calc R U . . .
C12 C 0.1036(3) 0.4718(2) 0.82564(19) 0.0411(8) Uani 1 1 d . . . . .
H12 H 0.1385 0.4969 0.8793 0.049 Uiso 1 1 calc R U . . .
B1 B 0.0494(3) 0.4641(2) 0.62445(19) 0.0276(6) Uani 1 1 d . . . . .
C8 C 0.0560(2) 0.52012(16) 0.42608(15) 0.0255(5) Uani 1 1 d . . . . .
C9 C 0.0523(2) 0.50076(15) 0.49050(15) 0.0222(5) Uani 1 1 d . . . . .
C10 C 0.1537(2) 0.48152(15) 0.53548(15) 0.0221(5) Uani 1 1 d . . . . .
C6 C 0.2553(2) 0.50120(17) 0.44941(16) 0.0283(6) Uani 1 1 d . . . . .
H13 H 0.3225 0.5012 0.4352 0.034 Uiso 1 1 calc R U . . .
C7 C 0.1606(2) 0.52071(17) 0.40868(16) 0.0284(6) Uani 1 1 d . . . . .
H14 H 0.1634 0.5355 0.3666 0.034 Uiso 1 1 calc R U . . .
C2 C 0.2583(2) 0.44469(17) 0.64221(16) 0.0287(6) Uani 1 1 d . . . . .
H16 H 0.2610 0.4330 0.6866 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3548(2) 0.44196(17) 0.61916(17) 0.0294(6) Uani 1 1 d . . . . .
H15 H 0.4218 0.4278 0.6471 0.035 Uiso 1 1 calc R U . . .
C27 C -0.0527(2) 0.2529(2) 0.6017(2) 0.0388(7) Uani 1 1 d . . . . .
C28 C -0.1372(3) 0.1855(2) 0.5488(2) 0.0535(9) Uani 1 1 d . . . . .
H17 H -0.1180 0.1412 0.5120 0.064 Uiso 1 1 calc R U . . .
C13 C 0.0319(3) 0.3987(2) 0.78781(19) 0.0417(8) Uani 1 1 d . . . . .
H18 H 0.0076 0.3618 0.8095 0.050 Uiso 1 1 calc R U . . .
C30 C -0.2779(3) 0.2455(3) 0.6027(2) 0.0545(10) Uani 1 1 d . . . . .
H19 H -0.3547 0.2416 0.6026 0.065 Uiso 1 1 calc R U . . .
C37 C -0.2525(3) 0.3461(3) 0.7756(3) 0.0612(11) Uani 1 1 d . . . . .
H22 H -0.1828 0.3274 0.7987 0.092 Uiso 1 1 calc R U . . .
H23 H -0.3155 0.2984 0.7508 0.092 Uiso 1 1 calc R U . . .
H21 H -0.2712 0.3906 0.8153 0.092 Uiso 1 1 calc R U . . .
C29 C -0.2476(3) 0.1829(3) 0.5497(3) 0.0604(11) Uani 1 1 d . . . . .
H26 H -0.3041 0.1370 0.5129 0.073 Uiso 1 1 calc R U . . .
C32 C 0.0702(3) 0.2504(2) 0.6024(2) 0.0429(8) Uani 1 1 d . . . . .
H27 H 0.1167 0.3058 0.6394 0.052 Uiso 1 1 calc R U . . .
C33 C 0.0815(3) 0.2390(3) 0.5245(2) 0.0634(11) Uani 1 1 d . . . . .
H28 H 0.0494 0.2832 0.5077 0.095 Uiso 1 1 calc R U . . .
H30 H 0.0402 0.1837 0.4876 0.095 Uiso 1 1 calc R U . . .
H29 H 0.1623 0.2429 0.5281 0.095 Uiso 1 1 calc R U . . .
C34 C 0.1152(3) 0.1826(3) 0.6314(4) 0.0875(18) Uani 1 1 d . . . . .
H33 H 0.1937 0.1799 0.6305 0.131 Uiso 1 1 calc R U . . .
H31 H 0.0671 0.1280 0.5985 0.131 Uiso 1 1 calc R U . . .
H32 H 0.1139 0.1960 0.6837 0.131 Uiso 1 1 calc R U . . .
C16 C 0.3671(4) 0.6738(3) 0.8402(2) 0.0699(13) Uani 1 1 d . . . . .
H34 H 0.4475 0.6838 0.8634 0.084 Uiso 1 1 calc R U . . .
C17 C 0.3158(5) 0.7362(3) 0.8227(3) 0.0862(16) Uani 1 1 d . . . . .
H35 H 0.3606 0.7874 0.8309 0.103 Uiso 1 1 calc R U . . .
C74 C 0.7455(4) 1.0304(3) 0.2244(3) 0.0658(11) Uani 1 1 d . . . . .
H41 H 0.7561 0.9723 0.2003 0.099 Uiso 1 1 calc R U . . .
H52 H 0.8194 1.0676 0.2465 0.099 Uiso 1 1 calc R U . . .
H51 H 0.6942 1.0480 0.1861 0.099 Uiso 1 1 calc R U . . .
C72 C 0.6931(3) 1.0354(2) 0.2878(2) 0.0461(8) Uani 1 1 d . . . . .
H47 H 0.6161 0.9994 0.2635 0.055 Uiso 1 1 calc R U . . .
C68 C 0.6768(3) 1.12477(19) 0.32508(18) 0.0366(7) Uani 1 1 d . . . . .
C63 C 0.5704(2) 1.15057(18) 0.31603(17) 0.0310(6) Uani 1 1 d . . . . .
C48 C 0.4150(2) 1.02959(16) 0.28665(16) 0.0263(6) Uani 1 1 d . . . . .
B2 B 0.4551(3) 1.0072(2) 0.3623(2) 0.0303(7) Uani 1 1 d . . . . .
C38 C 0.4960(2) 0.92260(17) 0.35707(16) 0.0285(6) Uani 1 1 d . . . . .
C47 C 0.5277(2) 0.90439(16) 0.42599(17) 0.0285(6) Uani 1 1 d . . . . .
C41 C 0.5823(3) 0.77331(18) 0.35391(18) 0.0352(7) Uani 1 1 d . . . . .
H42 H 0.6113 0.7226 0.3523 0.042 Uiso 1 1 calc R U . . .
C40 C 0.5519(3) 0.79226(19) 0.28940(18) 0.0364(7) Uani 1 1 d . . . . .
H43 H 0.5605 0.7553 0.2435 0.044 Uiso 1 1 calc R U . . .
C50 C 0.3185(3) 1.02551(18) 0.16976(18) 0.0343(6) Uani 1 1 d . . . . .
H45 H 0.2614 1.0095 0.1214 0.041 Uiso 1 1 calc R U . . .
C49 C 0.4098(2) 1.08579(17) 0.19731(17) 0.0317(6) Uani 1 1 d . . . . .
H44 H 0.4305 1.1198 0.1719 0.038 Uiso 1 1 calc R U . . .
C67 C 0.7723(3) 1.1878(2) 0.3663(2) 0.0480(9) Uani 1 1 d . . . . .
H53 H 0.8461 1.1724 0.3742 0.058 Uiso 1 1 calc R U . . .
C66 C 0.7626(3) 1.2711(2) 0.3957(2) 0.0545(9) Uani 1 1 d . . . . .
H46 H 0.8290 1.3124 0.4247 0.065 Uiso 1 1 calc R U . . .
C65 C 0.6573(3) 1.2946(2) 0.3832(2) 0.0480(8) Uani 1 1 d . . . . .
H57 H 0.6518 1.3527 0.4026 0.058 Uiso 1 1 calc R U . . .
C64 C 0.5576(3) 1.23572(18) 0.34282(17) 0.0345(6) Uani 1 1 d . . . . .
C73 C 0.7644(3) 1.0015(2) 0.3447(3) 0.0652(12) Uani 1 1 d . . . . .
H48 H 0.7315 1.0083 0.3858 0.098 Uiso 1 1 calc R U . . .
H50 H 0.8425 1.0326 0.3661 0.098 Uiso 1 1 calc R U . . .
H49 H 0.7655 0.9416 0.3190 0.098 Uiso 1 1 calc R U . . .
C69 C 0.4437(3) 1.2659(2) 0.32781(19) 0.0411(7) Uani 1 1 d . . . . .
H58 H 0.3822 1.2160 0.3080 0.049 Uiso 1 1 calc R U . . .
C70 C 0.4304(4) 1.3294(2) 0.4005(2) 0.0531(9) Uani 1 1 d . . . . .
H54 H 0.4532 1.3078 0.4420 0.080 Uiso 1 1 calc R U . . .
H55 H 0.3506 1.3375 0.3912 0.080 Uiso 1 1 calc R U . . .
H56 H 0.4789 1.3833 0.4148 0.080 Uiso 1 1 calc R U . . .
C71 C 0.4277(3) 1.3059(2) 0.2672(2) 0.0534(9) Uani 1 1 d . . . . .
H60 H 0.4313 1.2643 0.2197 0.080 Uiso 1 1 calc R U . . .
H61 H 0.4882 1.3544 0.2851 0.080 Uiso 1 1 calc R U . . .
H59 H 0.3533 1.3246 0.2580 0.080 Uiso 1 1 calc R U . . .
C39 C 0.5086(3) 0.86562(19) 0.29142(18) 0.0356(7) Uani 1 1 d . . . . .
H62 H 0.4864 0.8775 0.2459 0.043 Uiso 1 1 calc R U . . .
C43 C 0.5997(2) 0.80475(18) 0.48795(18) 0.0333(6) Uani 1 1 d . . . . .
H64 H 0.6282 0.7537 0.4859 0.040 Uiso 1 1 calc R U . . .
C44 C 0.5858(2) 0.85639(18) 0.55362(17) 0.0309(6) Uani 1 1 d . . . . .
H63 H 0.6020 0.8388 0.5960 0.037 Uiso 1 1 calc R U . . .
C45 C 0.5487(2) 0.93476(17) 0.56199(17) 0.0289(6) Uani 1 1 d . . . . .
C46 C 0.5190(2) 0.95995(16) 0.49648(17) 0.0267(6) Uani 1 1 d . . . . .
C51 C 0.2317(2) 0.92310(18) 0.20947(18) 0.0337(7) Uani 1 1 d . . . . .
C52 C 0.2167(3) 0.84870(19) 0.14657(19) 0.0391(7) Uani 1 1 d . . . . .
C53 C 0.1191(3) 0.7899(2) 0.1251(2) 0.0487(9) Uani 1 1 d . . . . .
H65 H 0.1063 0.7388 0.0828 0.058 Uiso 1 1 calc R U . . .
C54 C 0.0416(3) 0.8042(2) 0.1637(2) 0.0548(10) Uani 1 1 d . . . . .
H66 H -0.0250 0.7636 0.1474 0.066 Uiso 1 1 calc R U . . .
C55 C 0.0596(3) 0.8774(2) 0.2262(2) 0.0505(9) Uani 1 1 d . . . . .
H74 H 0.0062 0.8857 0.2534 0.061 Uiso 1 1 calc R U . . .
C56 C 0.1547(2) 0.9395(2) 0.2504(2) 0.0393(7) Uani 1 1 d . . . . .
C60 C 0.1665(3) 1.0215(2) 0.3154(2) 0.0447(8) Uani 1 1 d . . . . .
H70 H 0.2475 1.0496 0.3329 0.054 Uiso 1 1 calc R U . . .
C62 C 0.1442(5) 1.0100(3) 0.3842(3) 0.0866(16) Uani 1 1 d . . . . .
H68 H 0.1879 0.9682 0.3976 0.130 Uiso 1 1 calc R U . . .
H67 H 0.0627 0.9906 0.3717 0.130 Uiso 1 1 calc R U . . .
H69 H 0.1677 1.0639 0.4274 0.130 Uiso 1 1 calc R U . . .
C61 C 0.0934(5) 1.0802(3) 0.2886(4) 0.0995(19) Uani 1 1 d . . . . .
H71 H 0.1008 1.1320 0.3321 0.149 Uiso 1 1 calc R U . . .
H73 H 0.0135 1.0527 0.2661 0.149 Uiso 1 1 calc R U . . .
H72 H 0.1184 1.0941 0.2503 0.149 Uiso 1 1 calc R U . . .
C57 C 0.2975(3) 0.8287(2) 0.09955(19) 0.0433(8) Uani 1 1 d . . . . .
H75 H 0.3655 0.8744 0.1244 0.052 Uiso 1 1 calc R U . . .
C58 C 0.2409(4) 0.8249(3) 0.0179(2) 0.0654(11) Uani 1 1 d . . . . .
H77 H 0.2137 0.8781 0.0196 0.098 Uiso 1 1 calc R U . . .
H78 H 0.1764 0.7784 -0.0082 0.098 Uiso 1 1 calc R U . . .
H76 H 0.2966 0.8157 -0.0097 0.098 Uiso 1 1 calc R U . . .
C59 C 0.3387(3) 0.7445(2) 0.0961(2) 0.0536(9) Uani 1 1 d . . . . .
H80 H 0.3711 0.7452 0.1480 0.080 Uiso 1 1 calc R U . . .
H81 H 0.3971 0.7365 0.0707 0.080 Uiso 1 1 calc R U . . .
H79 H 0.2741 0.6983 0.0675 0.080 Uiso 1 1 calc R U . . .
C77 C 0.2858(6) 0.2460(4) 1.0181(4) 0.108(2) Uani 1 1 d . . . . .
H82 H 0.2810 0.2262 1.0571 0.130 Uiso 1 1 calc R U . . .
C78 C 0.2548(5) 0.3222(4) 1.0181(4) 0.100(2) Uani 1 1 d . . . . .
H84 H 0.2249 0.3544 1.0562 0.120 Uiso 1 1 calc R U . . .
C79 C 0.2672(5) 0.3526(4) 0.9619(5) 0.110(2) Uani 1 1 d . . . . .
H89 H 0.2500 0.4065 0.9631 0.131 Uiso 1 1 calc R U . . .
C80 C 0.3028(5) 0.3047(4) 0.9081(4) 0.0900(16) Uani 1 1 d . . . . .
F8 F 0.3152(4) 0.3337(3) 0.8529(3) 0.1442(15) Uani 1 1 d . . . . .
C75 C 0.3306(4) 0.2294(3) 0.9051(3) 0.0773(13) Uani 1 1 d . . . . .
F7 F 0.3652(4) 0.1855(2) 0.8464(2) 0.1180(12) Uani 1 1 d . . . . .
C76 C 0.3248(6) 0.1983(4) 0.9589(4) 0.105(2) Uani 1 1 d . . . . .
H88 H 0.3466 0.1452 0.9568 0.125 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
Sb1 F2 1.828(3) 2_677 ?
Sb1 F2 1.828(3) . ?
Sb1 F1 1.840(3) . ?
Sb1 F1 1.840(3) 2_677 ?
Sb1 F3 1.872(2) 2_677 ?
Sb1 F3 1.872(2) . ?
Sb2 F5 1.861(2) 2_567 ?
Sb2 F5 1.861(2) . ?
Sb2 F4 1.867(2) . ?
Sb2 F4 1.867(2) 2_567 ?
Sb2 F6 1.8699(19) 2_567 ?
Sb2 F6 1.8699(19) . ?
N1 C11 1.356(4) . ?
N1 C12 1.376(4) . ?
N1 C14 1.461(4) . ?
N2 C11 1.355(3) . ?
N2 C13 1.381(4) . ?
N2 C26 1.448(4) . ?
C5 C4 1.405(4) . ?
C5 C6 1.417(4) . ?
C5 C10 1.430(3) . ?
C1 C2 1.397(4) . ?
C1 C10 1.426(4) . ?
C1 B1 1.522(4) . ?
C4 C3 1.367(4) . ?
C4 H4 0.9500 . ?
N3 C48 1.364(3) . ?
N3 C49 1.378(4) . ?
N3 C63 1.450(3) . ?
C42 C41 1.403(4) . ?
C42 C43 1.421(4) . ?
C42 C47 1.436(4) . ?
N4 C48 1.356(4) . ?
N4 C50 1.376(4) . ?
N4 C51 1.463(3) . ?
C22 C20 1.529(5) . ?
C22 H37 0.9800 . ?
C22 H38 0.9800 . ?
C22 H36 0.9800 . ?
C20 C15 1.510(6) . ?
C20 C21 1.535(5) . ?
C20 H3 1.0000 . ?
C15 C14 1.397(5) . ?
C15 C16 1.416(6) . ?
C14 C19 1.392(5) . ?
C11 B1 1.588(4) . ?
C26 C27 1.391(5) . ?
C26 C31 1.414(4) . ?
C31 C30 1.392(5) . ?
C31 C35 1.517(5) . ?
C35 C36 1.534(5) . ?
C35 C37 1.537(5) . ?
C35 H20 1.0000 . ?
C36 H24 0.9800 . ?
C36 H1 0.9800 . ?
C36 H25 0.9800 . ?
C21 H2 0.9800 . ?
C21 H39 0.9800 . ?
C21 H40 0.9800 . ?
C19 C18 1.396(5) . ?
C19 C23 1.510(5) . ?
C18 C17 1.367(7) . ?
C18 H83 0.9500 . ?
C23 C25 1.522(5) . ?
C23 C24 1.537(6) . ?
C23 H5 1.0000 . ?
C25 H7 0.9800 . ?
C25 H8 0.9800 . ?
C25 H6 0.9800 . ?
C24 H9 0.9800 . ?
C24 H10 0.9800 . ?
C24 H11 0.9800 . ?
C12 C13 1.337(5) . ?
C12 H12 0.9500 . ?
B1 C8 1.500(4) 2_566 ?
C8 C9 1.422(4) . ?
C8 C7 1.430(4) . ?
C8 B1 1.500(4) 2_566 ?
C9 C10 1.442(3) . ?
C9 C9 1.448(5) 2_566 ?
C6 C7 1.348(4) . ?
C6 H13 0.9500 . ?
C7 H14 0.9500 . ?
C2 C3 1.391(4) . ?
C2 H16 0.9500 . ?
C3 H15 0.9500 . ?
C27 C28 1.398(5) . ?
C27 C32 1.522(4) . ?
C28 C29 1.371(5) . ?
C28 H17 0.9500 . ?
C13 H18 0.9500 . ?
C30 C29 1.374(6) . ?
C30 H19 0.9500 . ?
C37 H22 0.9800 . ?
C37 H23 0.9800 . ?
C37 H21 0.9800 . ?
C29 H26 0.9500 . ?
C32 C34 1.518(5) . ?
C32 C33 1.525(5) . ?
C32 H27 1.0000 . ?
C33 H28 0.9800 . ?
C33 H30 0.9800 . ?
C33 H29 0.9800 . ?
C34 H33 0.9800 . ?
C34 H31 0.9800 . ?
C34 H32 0.9800 . ?
C16 C17 1.361(7) . ?
C16 H34 0.9500 . ?
C17 H35 0.9500 . ?
C74 C72 1.539(5) . ?
C74 H41 0.9800 . ?
C74 H52 0.9800 . ?
C74 H51 0.9800 . ?
C72 C68 1.507(4) . ?
C72 C73 1.515(5) . ?
C72 H47 1.0000 . ?
C68 C63 1.395(4) . ?
C68 C67 1.397(4) . ?
C63 C64 1.406(4) . ?
C48 B2 1.607(4) . ?
B2 C45 1.501(5) 2_676 ?
B2 C38 1.536(4) . ?
C38 C39 1.387(4) . ?
C38 C47 1.441(4) . ?
C47 C46 1.430(4) . ?
C41 C40 1.367(4) . ?
C41 H42 0.9500 . ?
C40 C39 1.382(4) . ?
C40 H43 0.9500 . ?
C50 C49 1.338(4) . ?
C50 H45 0.9500 . ?
C49 H44 0.9500 . ?
C67 C66 1.371(5) . ?
C67 H53 0.9500 . ?
C66 C65 1.366(5) . ?
C66 H46 0.9500 . ?
C65 C64 1.395(4) . ?
C65 H57 0.9500 . ?
C64 C69 1.512(4) . ?
C73 H48 0.9800 . ?
C73 H50 0.9800 . ?
C73 H49 0.9800 . ?
C69 C71 1.533(5) . ?
C69 C70 1.535(5) . ?
C69 H58 1.0000 . ?
C70 H54 0.9800 . ?
C70 H55 0.9800 . ?
C70 H56 0.9800 . ?
C71 H60 0.9800 . ?
C71 H61 0.9800 . ?
C71 H59 0.9800 . ?
C39 H62 0.9500 . ?
C43 C44 1.360(4) . ?
C43 H64 0.9500 . ?
C44 C45 1.411(4) . ?
C44 H63 0.9500 . ?
C45 C46 1.447(4) . ?
C45 B2 1.501(5) 2_676 ?
C46 C46 1.446(5) 2_676 ?
C51 C56 1.394(4) . ?
C51 C52 1.403(5) . ?
C52 C53 1.395(4) . ?
C52 C57 1.523(5) . ?
C53 C54 1.367(5) . ?
C53 H65 0.9500 . ?
C54 C55 1.382(5) . ?
C54 H66 0.9500 . ?
C55 C56 1.396(4) . ?
C55 H74 0.9500 . ?
C56 C60 1.513(5) . ?
C60 C61 1.511(5) . ?
C60 C62 1.523(6) . ?
C60 H70 1.0000 . ?
C62 H68 0.9800 . ?
C62 H67 0.9800 . ?
C62 H69 0.9800 . ?
C61 H71 0.9800 . ?
C61 H73 0.9800 . ?
C61 H72 0.9800 . ?
C57 C58 1.535(5) . ?
C57 C59 1.537(5) . ?
C57 H75 1.0000 . ?
C58 H77 0.9800 . ?
C58 H78 0.9800 . ?
C58 H76 0.9800 . ?
C59 H80 0.9800 . ?
C59 H81 0.9800 . ?
C59 H79 0.9800 . ?
C77 C78 1.376(9) . ?
C77 C76 1.405(8) . ?
C77 H82 0.9500 . ?
C78 C79 1.408(9) . ?
C78 H84 0.9500 . ?
C79 C80 1.306(8) . ?
C79 H89 0.9500 . ?
C80 C75 1.336(7) . ?
C80 F8 1.373(7) . ?
C75 F7 1.345(6) . ?
C75 C76 1.349(7) . ?
C76 H88 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
F2 Sb1 F2 180.0 2_677 . ?
F2 Sb1 F1 91.6(2) 2_677 . ?
F2 Sb1 F1 88.4(2) . . ?
F2 Sb1 F1 88.4(2) 2_677 2_677 ?
F2 Sb1 F1 91.6(2) . 2_677 ?
F1 Sb1 F1 180.0 . 2_677 ?
F2 Sb1 F3 89.52(13) 2_677 2_677 ?
F2 Sb1 F3 90.48(13) . 2_677 ?
F1 Sb1 F3 88.76(12) . 2_677 ?
F1 Sb1 F3 91.24(12) 2_677 2_677 ?
F2 Sb1 F3 90.48(13) 2_677 . ?
F2 Sb1 F3 89.52(13) . . ?
F1 Sb1 F3 91.23(12) . . ?
F1 Sb1 F3 88.77(12) 2_677 . ?
F3 Sb1 F3 180.00(7) 2_677 . ?
F5 Sb2 F5 180.0 2_567 . ?
F5 Sb2 F4 89.93(11) 2_567 . ?
F5 Sb2 F4 90.07(11) . . ?
F5 Sb2 F4 90.07(11) 2_567 2_567 ?
F5 Sb2 F4 89.93(11) . 2_567 ?
F4 Sb2 F4 180.0 . 2_567 ?
F5 Sb2 F6 90.35(10) 2_567 2_567 ?
F5 Sb2 F6 89.65(10) . 2_567 ?
F4 Sb2 F6 89.65(10) . 2_567 ?
F4 Sb2 F6 90.35(10) 2_567 2_567 ?
F5 Sb2 F6 89.65(10) 2_567 . ?
F5 Sb2 F6 90.35(10) . . ?
F4 Sb2 F6 90.35(10) . . ?
F4 Sb2 F6 89.65(10) 2_567 . ?
F6 Sb2 F6 180.0 2_567 . ?
C11 N1 C12 109.8(3) . . ?
C11 N1 C14 125.7(2) . . ?
C12 N1 C14 124.5(3) . . ?
C11 N2 C13 109.6(3) . . ?
C11 N2 C26 127.9(2) . . ?
C13 N2 C26 122.4(2) . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 C10 119.7(2) . . ?
C6 C5 C10 120.1(2) . . ?
C2 C1 C10 118.8(2) . . ?
C2 C1 B1 123.1(2) . . ?
C10 C1 B1 118.1(2) . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C48 N3 C49 110.4(2) . . ?
C48 N3 C63 129.0(2) . . ?
C49 N3 C63 120.6(2) . . ?
C41 C42 C43 120.1(2) . . ?
C41 C42 C47 120.2(3) . . ?
C43 C42 C47 119.7(3) . . ?
C48 N4 C50 110.5(2) . . ?
C48 N4 C51 130.1(2) . . ?
C50 N4 C51 119.4(2) . . ?
C20 C22 H37 109.5 . . ?
C20 C22 H38 109.5 . . ?
H37 C22 H38 109.5 . . ?
C20 C22 H36 109.5 . . ?
H37 C22 H36 109.5 . . ?
H38 C22 H36 109.5 . . ?
C15 C20 C22 109.9(4) . . ?
C15 C20 C21 113.1(4) . . ?
C22 C20 C21 109.3(3) . . ?
C15 C20 H3 108.1 . . ?
C22 C20 H3 108.1 . . ?
C21 C20 H3 108.1 . . ?
C14 C15 C16 115.4(4) . . ?
C14 C15 C20 124.0(3) . . ?
C16 C15 C20 120.4(4) . . ?
C19 C14 C15 123.6(3) . . ?
C19 C14 N1 118.0(3) . . ?
C15 C14 N1 118.4(3) . . ?
N2 C11 N1 105.8(2) . . ?
N2 C11 B1 128.6(3) . . ?
N1 C11 B1 125.6(2) . . ?
C27 C26 C31 122.7(3) . . ?
C27 C26 N2 120.0(2) . . ?
C31 C26 N2 117.3(3) . . ?
C30 C31 C26 116.7(3) . . ?
C30 C31 C35 119.5(3) . . ?
C26 C31 C35 123.7(3) . . ?
C31 C35 C36 112.7(3) . . ?
C31 C35 C37 110.5(3) . . ?
C36 C35 C37 108.3(3) . . ?
C31 C35 H20 108.4 . . ?
C36 C35 H20 108.4 . . ?
C37 C35 H20 108.4 . . ?
C35 C36 H24 109.5 . . ?
C35 C36 H1 109.5 . . ?
H24 C36 H1 109.5 . . ?
C35 C36 H25 109.5 . . ?
H24 C36 H25 109.5 . . ?
H1 C36 H25 109.5 . . ?
C20 C21 H2 109.5 . . ?
C20 C21 H39 109.5 . . ?
H2 C21 H39 109.5 . . ?
C20 C21 H40 109.5 . . ?
H2 C21 H40 109.5 . . ?
H39 C21 H40 109.5 . . ?
C14 C19 C18 116.9(4) . . ?
C14 C19 C23 123.5(3) . . ?
C18 C19 C23 119.3(4) . . ?
C17 C18 C19 121.7(4) . . ?
C17 C18 H83 119.2 . . ?
C19 C18 H83 119.2 . . ?
C19 C23 C25 114.1(4) . . ?
C19 C23 C24 109.6(3) . . ?
C25 C23 C24 110.8(4) . . ?
C19 C23 H5 107.3 . . ?
C25 C23 H5 107.3 . . ?
C24 C23 H5 107.3 . . ?
C23 C25 H7 109.5 . . ?
C23 C25 H8 109.5 . . ?
H7 C25 H8 109.5 . . ?
C23 C25 H6 109.5 . . ?
H7 C25 H6 109.5 . . ?
H8 C25 H6 109.5 . . ?
C23 C24 H9 109.5 . . ?
C23 C24 H10 109.5 . . ?
H9 C24 H10 109.5 . . ?
C23 C24 H11 109.5 . . ?
H9 C24 H11 109.5 . . ?
H10 C24 H11 109.5 . . ?
C13 C12 N1 107.5(3) . . ?
C13 C12 H12 126.3 . . ?
N1 C12 H12 126.3 . . ?
C8 B1 C1 118.3(2) 2_566 . ?
C8 B1 C11 122.4(2) 2_566 . ?
C1 B1 C11 119.2(2) . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 B1 120.3(2) . 2_566 ?
C7 C8 B1 120.8(2) . 2_566 ?
C8 C9 C10 118.8(2) . . ?
C8 C9 C9 120.3(3) . 2_566 ?
C10 C9 C9 120.9(3) . 2_566 ?
C1 C10 C5 118.5(2) . . ?
C1 C10 C9 122.0(2) . . ?
C5 C10 C9 119.4(2) . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H13 120.1 . . ?
C5 C6 H13 120.1 . . ?
C6 C7 C8 122.8(3) . . ?
C6 C7 H14 118.6 . . ?
C8 C7 H14 118.6 . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 H16 118.9 . . ?
C1 C2 H16 118.9 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H15 120.2 . . ?
C2 C3 H15 120.2 . . ?
C26 C27 C28 117.7(3) . . ?
C26 C27 C32 123.4(3) . . ?
C28 C27 C32 118.9(3) . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H17 119.7 . . ?
C27 C28 H17 119.7 . . ?
C12 C13 N2 107.3(3) . . ?
C12 C13 H18 126.3 . . ?
N2 C13 H18 126.3 . . ?
C29 C30 C31 121.2(3) . . ?
C29 C30 H19 119.4 . . ?
C31 C30 H19 119.4 . . ?
C35 C37 H22 109.5 . . ?
C35 C37 H23 109.5 . . ?
H22 C37 H23 109.5 . . ?
C35 C37 H21 109.5 . . ?
H22 C37 H21 109.5 . . ?
H23 C37 H21 109.5 . . ?
C28 C29 C30 121.2(4) . . ?
C28 C29 H26 119.4 . . ?
C30 C29 H26 119.4 . . ?
C34 C32 C27 109.5(3) . . ?
C34 C32 C33 112.6(4) . . ?
C27 C32 C33 111.6(3) . . ?
C34 C32 H27 107.7 . . ?
C27 C32 H27 107.7 . . ?
C33 C32 H27 107.7 . . ?
C32 C33 H28 109.5 . . ?
C32 C33 H30 109.5 . . ?
H28 C33 H30 109.5 . . ?
C32 C33 H29 109.5 . . ?
H28 C33 H29 109.5 . . ?
H30 C33 H29 109.5 . . ?
C32 C34 H33 109.5 . . ?
C32 C34 H31 109.5 . . ?
H33 C34 H31 109.5 . . ?
C32 C34 H32 109.5 . . ?
H33 C34 H32 109.5 . . ?
H31 C34 H32 109.5 . . ?
C17 C16 C15 122.3(4) . . ?
C17 C16 H34 118.8 . . ?
C15 C16 H34 118.8 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H35 120.1 . . ?
C18 C17 H35 120.1 . . ?
C72 C74 H41 109.5 . . ?
C72 C74 H52 109.5 . . ?
H41 C74 H52 109.5 . . ?
C72 C74 H51 109.5 . . ?
H41 C74 H51 109.5 . . ?
H52 C74 H51 109.5 . . ?
C68 C72 C73 112.4(3) . . ?
C68 C72 C74 109.5(3) . . ?
C73 C72 C74 111.2(3) . . ?
C68 C72 H47 107.8 . . ?
C73 C72 H47 107.8 . . ?
C74 C72 H47 107.8 . . ?
C63 C68 C67 116.7(3) . . ?
C63 C68 C72 123.7(3) . . ?
C67 C68 C72 119.4(3) . . ?
C68 C63 C64 122.7(3) . . ?
C68 C63 N3 119.4(3) . . ?
C64 C63 N3 117.4(3) . . ?
N4 C48 N3 104.6(2) . . ?
N4 C48 B2 127.3(2) . . ?
N3 C48 B2 128.1(2) . . ?
C45 B2 C38 118.5(3) 2_676 . ?
C45 B2 C48 122.2(3) 2_676 . ?
C38 B2 C48 119.3(3) . . ?
C39 C38 C47 119.0(3) . . ?
C39 C38 B2 123.9(3) . . ?
C47 C38 B2 117.1(3) . . ?
C46 C47 C42 119.8(3) . . ?
C46 C47 C38 122.8(2) . . ?
C42 C47 C38 117.4(3) . . ?
C40 C41 C42 121.2(3) . . ?
C40 C41 H42 119.4 . . ?
C42 C41 H42 119.4 . . ?
C41 C40 C39 119.5(3) . . ?
C41 C40 H43 120.3 . . ?
C39 C40 H43 120.3 . . ?
C49 C50 N4 107.4(3) . . ?
C49 C50 H45 126.3 . . ?
N4 C50 H45 126.3 . . ?
C50 C49 N3 107.0(2) . . ?
C50 C49 H44 126.5 . . ?
N3 C49 H44 126.5 . . ?
C66 C67 C68 121.9(3) . . ?
C66 C67 H53 119.0 . . ?
C68 C67 H53 119.0 . . ?
C65 C66 C67 119.9(3) . . ?
C65 C66 H46 120.1 . . ?
C67 C66 H46 120.1 . . ?
C66 C65 C64 121.8(3) . . ?
C66 C65 H57 119.1 . . ?
C64 C65 H57 119.1 . . ?
C65 C64 C63 116.8(3) . . ?
C65 C64 C69 119.4(3) . . ?
C63 C64 C69 123.7(3) . . ?
C72 C73 H48 109.5 . . ?
C72 C73 H50 109.5 . . ?
H48 C73 H50 109.5 . . ?
C72 C73 H49 109.5 . . ?
H48 C73 H49 109.5 . . ?
H50 C73 H49 109.5 . . ?
C64 C69 C71 110.8(3) . . ?
C64 C69 C70 112.1(3) . . ?
C71 C69 C70 109.3(3) . . ?
C64 C69 H58 108.2 . . ?
C71 C69 H58 108.2 . . ?
C70 C69 H58 108.2 . . ?
C69 C70 H54 109.5 . . ?
C69 C70 H55 109.5 . . ?
H54 C70 H55 109.5 . . ?
C69 C70 H56 109.5 . . ?
H54 C70 H56 109.5 . . ?
H55 C70 H56 109.5 . . ?
C69 C71 H60 109.5 . . ?
C69 C71 H61 109.5 . . ?
H60 C71 H61 109.5 . . ?
C69 C71 H59 109.5 . . ?
H60 C71 H59 109.5 . . ?
H61 C71 H59 109.5 . . ?
C40 C39 C38 122.7(3) . . ?
C40 C39 H62 118.6 . . ?
C38 C39 H62 118.6 . . ?
C44 C43 C42 119.7(3) . . ?
C44 C43 H64 120.1 . . ?
C42 C43 H64 120.1 . . ?
C43 C44 C45 123.3(3) . . ?
C43 C44 H63 118.3 . . ?
C45 C44 H63 118.3 . . ?
C44 C45 C46 118.4(3) . . ?
C44 C45 B2 121.2(3) . 2_676 ?
C46 C45 B2 120.4(2) . 2_676 ?
C47 C46 C46 121.6(3) . 2_676 ?
C47 C46 C45 118.8(2) . . ?
C46 C46 C45 119.6(3) 2_676 . ?
C56 C51 C52 123.0(3) . . ?
C56 C51 N4 119.0(3) . . ?
C52 C51 N4 117.2(3) . . ?
C53 C52 C51 117.0(3) . . ?
C53 C52 C57 118.1(3) . . ?
C51 C52 C57 124.9(3) . . ?
C54 C53 C52 121.4(3) . . ?
C54 C53 H65 119.3 . . ?
C52 C53 H65 119.3 . . ?
C53 C54 C55 120.2(3) . . ?
C53 C54 H66 119.9 . . ?
C55 C54 H66 119.9 . . ?
C54 C55 C56 121.4(3) . . ?
C54 C55 H74 119.3 . . ?
C56 C55 H74 119.3 . . ?
C51 C56 C55 116.8(3) . . ?
C51 C56 C60 123.4(3) . . ?
C55 C56 C60 119.7(3) . . ?
C61 C60 C56 111.2(3) . . ?
C61 C60 C62 111.3(4) . . ?
C56 C60 C62 113.7(3) . . ?
C61 C60 H70 106.7 . . ?
C56 C60 H70 106.7 . . ?
C62 C60 H70 106.7 . . ?
C60 C62 H68 109.5 . . ?
C60 C62 H67 109.5 . . ?
H68 C62 H67 109.5 . . ?
C60 C62 H69 109.5 . . ?
H68 C62 H69 109.5 . . ?
H67 C62 H69 109.5 . . ?
C60 C61 H71 109.5 . . ?
C60 C61 H73 109.5 . . ?
H71 C61 H73 109.5 . . ?
C60 C61 H72 109.5 . . ?
H71 C61 H72 109.5 . . ?
H73 C61 H72 109.5 . . ?
C52 C57 C58 111.5(3) . . ?
C52 C57 C59 111.3(3) . . ?
C58 C57 C59 108.9(3) . . ?
C52 C57 H75 108.3 . . ?
C58 C57 H75 108.3 . . ?
C59 C57 H75 108.3 . . ?
C57 C58 H77 109.5 . . ?
C57 C58 H78 109.5 . . ?
H77 C58 H78 109.5 . . ?
C57 C58 H76 109.5 . . ?
H77 C58 H76 109.5 . . ?
H78 C58 H76 109.5 . . ?
C57 C59 H80 109.5 . . ?
C57 C59 H81 109.5 . . ?
H80 C59 H81 109.5 . . ?
C57 C59 H79 109.5 . . ?
H80 C59 H79 109.5 . . ?
H81 C59 H79 109.5 . . ?
C78 C77 C76 118.4(6) . . ?
C78 C77 H82 120.8 . . ?
C76 C77 H82 120.8 . . ?
C77 C78 C79 120.3(6) . . ?
C77 C78 H84 119.9 . . ?
C79 C78 H84 119.9 . . ?
C80 C79 C78 118.2(6) . . ?
C80 C79 H89 120.9 . . ?
C78 C79 H89 120.9 . . ?
C79 C80 C75 123.0(7) . . ?
C79 C80 F8 118.8(6) . . ?
C75 C80 F8 118.2(6) . . ?
C80 C75 F7 117.5(6) . . ?
C80 C75 C76 121.5(6) . . ?
F7 C75 C76 121.0(5) . . ?
C75 C76 C77 118.5(6) . . ?
C75 C76 H88 120.7 . . ?
C77 C76 H88 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C5 C4 C3 178.3(3) . . . . ?
C10 C5 C4 C3 -1.5(4) . . . . ?
C22 C20 C15 C14 -100.7(4) . . . . ?
C21 C20 C15 C14 136.8(4) . . . . ?
C22 C20 C15 C16 74.6(4) . . . . ?
C21 C20 C15 C16 -47.9(5) . . . . ?
C16 C15 C14 C19 -4.1(5) . . . . ?
C20 C15 C14 C19 171.4(3) . . . . ?
C16 C15 C14 N1 178.9(3) . . . . ?
C20 C15 C14 N1 -5.6(5) . . . . ?
C11 N1 C14 C19 65.2(4) . . . . ?
C12 N1 C14 C19 -111.4(3) . . . . ?
C11 N1 C14 C15 -117.6(3) . . . . ?
C12 N1 C14 C15 65.8(4) . . . . ?
C13 N2 C11 N1 -1.0(3) . . . . ?
C26 N2 C11 N1 175.4(3) . . . . ?
C13 N2 C11 B1 176.5(3) . . . . ?
C26 N2 C11 B1 -7.1(5) . . . . ?
C12 N1 C11 N2 0.2(3) . . . . ?
C14 N1 C11 N2 -176.9(3) . . . . ?
C12 N1 C11 B1 -177.5(3) . . . . ?
C14 N1 C11 B1 5.5(4) . . . . ?
C11 N2 C26 C27 73.1(4) . . . . ?
C13 N2 C26 C27 -110.9(3) . . . . ?
C11 N2 C26 C31 -110.5(3) . . . . ?
C13 N2 C26 C31 65.4(4) . . . . ?
C27 C26 C31 C30 -1.6(5) . . . . ?
N2 C26 C31 C30 -177.8(3) . . . . ?
C27 C26 C31 C35 175.8(3) . . . . ?
N2 C26 C31 C35 -0.5(4) . . . . ?
C30 C31 C35 C36 -48.8(4) . . . . ?
C26 C31 C35 C36 133.9(3) . . . . ?
C30 C31 C35 C37 72.6(4) . . . . ?
C26 C31 C35 C37 -104.7(4) . . . . ?
C15 C14 C19 C18 5.1(5) . . . . ?
N1 C14 C19 C18 -177.9(3) . . . . ?
C15 C14 C19 C23 -168.3(3) . . . . ?
N1 C14 C19 C23 8.7(5) . . . . ?
C14 C19 C18 C17 -1.4(6) . . . . ?
C23 C19 C18 C17 172.2(4) . . . . ?
C14 C19 C23 C25 -147.1(4) . . . . ?
C18 C19 C23 C25 39.7(5) . . . . ?
C14 C19 C23 C24 88.0(4) . . . . ?
C18 C19 C23 C24 -85.2(4) . . . . ?
C11 N1 C12 C13 0.8(4) . . . . ?
C14 N1 C12 C13 177.9(3) . . . . ?
C2 C1 B1 C8 -175.7(3) . . . 2_566 ?
C10 C1 B1 C8 1.8(4) . . . 2_566 ?
C2 C1 B1 C11 7.0(4) . . . . ?
C10 C1 B1 C11 -175.5(2) . . . . ?
N2 C11 B1 C8 68.1(4) . . . 2_566 ?
N1 C11 B1 C8 -114.8(3) . . . 2_566 ?
N2 C11 B1 C1 -114.7(3) . . . . ?
N1 C11 B1 C1 62.4(4) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
B1 C8 C9 C10 176.7(2) 2_566 . . . ?
C7 C8 C9 C9 -179.7(3) . . . 2_566 ?
B1 C8 C9 C9 -2.3(4) 2_566 . . 2_566 ?
C2 C1 C10 C5 -1.7(4) . . . . ?
B1 C1 C10 C5 -179.3(2) . . . . ?
C2 C1 C10 C9 179.0(2) . . . . ?
B1 C1 C10 C9 1.5(4) . . . . ?
C4 C5 C10 C1 2.4(4) . . . . ?
C6 C5 C10 C1 -177.4(2) . . . . ?
C4 C5 C10 C9 -178.3(2) . . . . ?
C6 C5 C10 C9 1.9(4) . . . . ?
C8 C9 C10 C1 178.0(2) . . . . ?
C9 C9 C10 C1 -3.0(4) 2_566 . . . ?
C8 C9 C10 C5 -1.2(4) . . . . ?
C9 C9 C10 C5 177.8(3) 2_566 . . . ?
C4 C5 C6 C7 179.6(3) . . . . ?
C10 C5 C6 C7 -0.6(4) . . . . ?
C5 C6 C7 C8 -1.4(4) . . . . ?
C9 C8 C7 C6 2.1(4) . . . . ?
B1 C8 C7 C6 -175.3(3) 2_566 . . . ?
C10 C1 C2 C3 0.1(4) . . . . ?
B1 C1 C2 C3 177.5(3) . . . . ?
C5 C4 C3 C2 -0.2(4) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C31 C26 C27 C28 2.1(5) . . . . ?
N2 C26 C27 C28 178.2(3) . . . . ?
C31 C26 C27 C32 -174.4(3) . . . . ?
N2 C26 C27 C32 1.7(4) . . . . ?
C26 C27 C28 C29 -0.9(5) . . . . ?
C32 C27 C28 C29 175.7(3) . . . . ?
N1 C12 C13 N2 -1.4(4) . . . . ?
C11 N2 C13 C12 1.5(4) . . . . ?
C26 N2 C13 C12 -175.1(3) . . . . ?
C26 C31 C30 C29 -0.1(5) . . . . ?
C35 C31 C30 C29 -177.5(3) . . . . ?
C27 C28 C29 C30 -0.7(6) . . . . ?
C31 C30 C29 C28 1.2(6) . . . . ?
C26 C27 C32 C34 107.0(4) . . . . ?
C28 C27 C32 C34 -69.4(5) . . . . ?
C26 C27 C32 C33 -127.7(3) . . . . ?
C28 C27 C32 C33 55.9(4) . . . . ?
C14 C15 C16 C17 -0.5(6) . . . . ?
C20 C15 C16 C17 -176.2(4) . . . . ?
C15 C16 C17 C18 3.9(7) . . . . ?
C19 C18 C17 C16 -2.9(7) . . . . ?
C73 C72 C68 C63 -126.8(3) . . . . ?
C74 C72 C68 C63 109.0(4) . . . . ?
C73 C72 C68 C67 58.6(4) . . . . ?
C74 C72 C68 C67 -65.7(4) . . . . ?
C67 C68 C63 C64 3.4(5) . . . . ?
C72 C68 C63 C64 -171.3(3) . . . . ?
C67 C68 C63 N3 175.8(3) . . . . ?
C72 C68 C63 N3 1.1(5) . . . . ?
C48 N3 C63 C68 76.4(4) . . . . ?
C49 N3 C63 C68 -104.2(3) . . . . ?
C48 N3 C63 C64 -110.8(3) . . . . ?
C49 N3 C63 C64 68.6(4) . . . . ?
C50 N4 C48 N3 0.1(3) . . . . ?
C51 N4 C48 N3 -178.4(3) . . . . ?
C50 N4 C48 B2 -177.7(3) . . . . ?
C51 N4 C48 B2 3.8(5) . . . . ?
C49 N3 C48 N4 -0.9(3) . . . . ?
C63 N3 C48 N4 178.5(3) . . . . ?
C49 N3 C48 B2 176.8(3) . . . . ?
C63 N3 C48 B2 -3.7(5) . . . . ?
N4 C48 B2 C45 -111.7(3) . . . 2_676 ?
N3 C48 B2 C45 71.0(4) . . . 2_676 ?
N4 C48 B2 C38 66.7(4) . . . . ?
N3 C48 B2 C38 -110.5(3) . . . . ?
C45 B2 C38 C39 -176.7(3) 2_676 . . . ?
C48 B2 C38 C39 4.8(4) . . . . ?
C45 B2 C38 C47 0.3(4) 2_676 . . . ?
C48 B2 C38 C47 -178.1(2) . . . . ?
C41 C42 C47 C46 -178.8(2) . . . . ?
C43 C42 C47 C46 3.4(4) . . . . ?
C41 C42 C47 C38 0.3(4) . . . . ?
C43 C42 C47 C38 -177.5(2) . . . . ?
C39 C38 C47 C46 179.2(3) . . . . ?
B2 C38 C47 C46 2.0(4) . . . . ?
C39 C38 C47 C42 0.2(4) . . . . ?
B2 C38 C47 C42 -177.0(2) . . . . ?
C43 C42 C41 C40 177.8(3) . . . . ?
C47 C42 C41 C40 -0.1(4) . . . . ?
C42 C41 C40 C39 -0.7(5) . . . . ?
C48 N4 C50 C49 0.8(3) . . . . ?
C51 N4 C50 C49 179.5(3) . . . . ?
N4 C50 C49 N3 -1.4(3) . . . . ?
C48 N3 C49 C50 1.5(3) . . . . ?
C63 N3 C49 C50 -178.1(3) . . . . ?
C63 C68 C67 C66 -0.8(5) . . . . ?
C72 C68 C67 C66 174.2(4) . . . . ?
C68 C67 C66 C65 -1.7(6) . . . . ?
C67 C66 C65 C64 1.9(6) . . . . ?
C66 C65 C64 C63 0.6(5) . . . . ?
C66 C65 C64 C69 -177.3(3) . . . . ?
C68 C63 C64 C65 -3.3(5) . . . . ?
N3 C63 C64 C65 -175.9(3) . . . . ?
C68 C63 C64 C69 174.5(3) . . . . ?
N3 C63 C64 C69 1.9(4) . . . . ?
C65 C64 C69 C71 72.8(4) . . . . ?
C63 C64 C69 C71 -104.9(4) . . . . ?
C65 C64 C69 C70 -49.5(4) . . . . ?
C63 C64 C69 C70 132.7(3) . . . . ?
C41 C40 C39 C38 1.2(5) . . . . ?
C47 C38 C39 C40 -0.9(4) . . . . ?
B2 C38 C39 C40 176.0(3) . . . . ?
C41 C42 C43 C44 -178.2(3) . . . . ?
C47 C42 C43 C44 -0.3(4) . . . . ?
C42 C43 C44 C45 -2.8(4) . . . . ?
C43 C44 C45 C46 2.8(4) . . . . ?
C43 C44 C45 B2 -174.4(3) . . . 2_676 ?
C42 C47 C46 C46 176.8(3) . . . 2_676 ?
C38 C47 C46 C46 -2.2(5) . . . 2_676 ?
C42 C47 C46 C45 -3.4(4) . . . . ?
C38 C47 C46 C45 177.6(2) . . . . ?
C44 C45 C46 C47 0.4(4) . . . . ?
B2 C45 C46 C47 177.7(2) 2_676 . . . ?
C44 C45 C46 C46 -179.8(3) . . . 2_676 ?
B2 C45 C46 C46 -2.5(4) 2_676 . . 2_676 ?
C48 N4 C51 C56 68.6(4) . . . . ?
C50 N4 C51 C56 -109.8(3) . . . . ?
C48 N4 C51 C52 -120.8(3) . . . . ?
C50 N4 C51 C52 60.7(4) . . . . ?
C56 C51 C52 C53 0.4(5) . . . . ?
N4 C51 C52 C53 -169.8(3) . . . . ?
C56 C51 C52 C57 179.1(3) . . . . ?
N4 C51 C52 C57 9.0(4) . . . . ?
C51 C52 C53 C54 0.1(5) . . . . ?
C57 C52 C53 C54 -178.8(3) . . . . ?
C52 C53 C54 C55 -1.2(6) . . . . ?
C53 C54 C55 C56 1.9(6) . . . . ?
C52 C51 C56 C55 0.3(5) . . . . ?
N4 C51 C56 C55 170.3(3) . . . . ?
C52 C51 C56 C60 -176.4(3) . . . . ?
N4 C51 C56 C60 -6.4(4) . . . . ?
C54 C55 C56 C51 -1.4(5) . . . . ?
C54 C55 C56 C60 175.3(3) . . . . ?
C51 C56 C60 C61 97.4(4) . . . . ?
C55 C56 C60 C61 -79.2(5) . . . . ?
C51 C56 C60 C62 -136.1(4) . . . . ?
C55 C56 C60 C62 47.3(5) . . . . ?
C53 C52 C57 C58 65.2(4) . . . . ?
C51 C52 C57 C58 -113.5(4) . . . . ?
C53 C52 C57 C59 -56.6(4) . . . . ?
C51 C52 C57 C59 124.7(3) . . . . ?
C76 C77 C78 C79 -2.8(10) . . . . ?
C77 C78 C79 C80 3.5(9) . . . . ?
C78 C79 C80 C75 -1.7(9) . . . . ?
C78 C79 C80 F8 180.0(5) . . . . ?
C79 C80 C75 F7 179.3(5) . . . . ?
F8 C80 C75 F7 -2.3(8) . . . . ?
C79 C80 C75 C76 -0.9(10) . . . . ?
F8 C80 C75 C76 177.5(6) . . . . ?
C80 C75 C76 C77 1.6(10) . . . . ?
F7 C75 C76 C77 -178.6(6) . . . . ?
C78 C77 C76 C75 0.3(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12 F4 0.95 2.25 3.136(4) 154.5 2_567
C13 H18 F6 0.95 2.28 2.940(4) 125.8 .
C49 H44 F1 0.95 2.33 3.104(4) 137.9 2_676
C76 H88 F3 0.95 2.61 3.413(7) 143.1 1_545

_refine_diff_density_max         0.988
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.081



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

data_su6
_database_code_depnum_ccdc_archive 'CCDC 2413198'
loop_
_audit_author_name
_audit_author_address
'Bochao Su'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H72 B2 F6 N2 Sb'
_chemical_formula_weight         1078.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

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

_cell_length_a                   16.4468(10)
_cell_length_b                   9.5691(6)
_cell_length_c                   19.4316(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.712(2)
_cell_angle_gamma                90
_cell_volume                     2879.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      26.79

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             1122
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.536
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40651
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.502
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             6517
_reflns_number_gt                4782
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1155P)²+6.3914P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6517
_refine_ls_number_parameters     329
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.2291
_refine_ls_wR_factor_gt          0.2112
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2155(2) 1.1761(4) 0.52226(19) 0.0304(7) Uani 1 1 d . . . . .
C2 C 0.3998(2) 0.9293(5) 0.6058(2) 0.0327(9) Uani 1 1 d . . . . .
H2 H 0.3583 0.9650 0.6253 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4867(2) 0.9592(4) 0.52586(19) 0.0243(7) Uani 1 1 d . . . . .
C1 C 0.4207(2) 1.0104(4) 0.5522(2) 0.0279(8) Uani 1 1 d . . . . .
C3 C 0.4364(3) 0.8047(5) 0.6299(2) 0.0361(9) Uani 1 1 d . . . . .
H006 H 0.4209 0.7553 0.6661 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2985(2) 1.1946(5) 0.5516(2) 0.0309(8) Uani 1 1 d . . . . .
C19 C 0.1689(2) 1.1203(4) 0.4489(2) 0.0318(9) Uani 1 1 d . . . . .
C9 C 0.5257(2) 0.8254(4) 0.5508(2) 0.0268(8) Uani 1 1 d . . . . .
C29 C 0.1326(4) 0.7649(6) 0.5084(4) 0.0639(17) Uani 1 1 d . . . . .
H00A H 0.0991 0.7177 0.4629 0.096 Uiso 1 1 calc R U . . .
H00B H 0.0937 0.8200 0.5264 0.096 Uiso 1 1 calc R U . . .
H00C H 0.1623 0.6949 0.5451 0.096 Uiso 1 1 calc R U . . .
C4 C 0.4979(2) 0.7469(4) 0.6014(2) 0.0317(8) Uani 1 1 d . . . . .
C5 C 0.5311(3) 0.6127(5) 0.6225(3) 0.0409(10) Uani 1 1 d . . . . .
H00D H 0.5125 0.5617 0.6564 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5918(2) 0.7664(4) 0.5265(2) 0.0304(8) Uani 1 1 d . . . . .
C7 C 0.6210(3) 0.6322(5) 0.5494(3) 0.0384(10) Uani 1 1 d . . . . .
H00E H 0.6642 0.5925 0.5329 0.046 Uiso 1 1 calc R U . . .
C24 C 0.1581(3) 0.9745(5) 0.4386(3) 0.0384(10) Uani 1 1 d . . . . .
C27 C 0.1843(3) 1.4130(6) 0.3350(3) 0.0511(12) Uani 1 1 d . . . . .
H00F H 0.1442 1.3955 0.2855 0.077 Uiso 1 1 calc R U . . .
H00G H 0.2366 1.3568 0.3435 0.077 Uiso 1 1 calc R U . . .
H00H H 0.1998 1.5123 0.3402 0.077 Uiso 1 1 calc R U . . .
C6 C 0.5899(3) 0.5533(5) 0.5953(3) 0.0458(11) Uani 1 1 d . . . . .
H00I H 0.6090 0.4600 0.6077 0.055 Uiso 1 1 calc R U . . .
C14 C 0.1641(3) 1.2134(5) 0.5734(3) 0.0404(10) Uani 1 1 d . . . . .
C23 C 0.1069(3) 0.9274(5) 0.3695(3) 0.0483(12) Uani 1 1 d . . . . .
H00J H 0.1010 0.8296 0.3608 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3176(3) 1.2756(5) 0.6235(3) 0.0424(11) Uani 1 1 d . . . . .
C20 C 0.1294(3) 1.2153(5) 0.3909(3) 0.0378(10) Uani 1 1 d . . . . .
C28 C 0.1999(3) 0.8624(5) 0.4940(3) 0.0445(11) Uani 1 1 d . . . . .
H00L H 0.2339 0.9088 0.5410 0.053 Uiso 1 1 calc R U . . .
C30 C 0.2620(3) 0.7753(5) 0.4677(3) 0.0525(14) Uani 1 1 d . . . . .
H00N H 0.2296 0.7289 0.4216 0.079 Uiso 1 1 calc R U . . .
H00O H 0.2901 0.7048 0.5046 0.079 Uiso 1 1 calc R U . . .
H00P H 0.3059 0.8366 0.4600 0.079 Uiso 1 1 calc R U . . .
C22 C 0.0651(3) 1.0168(6) 0.3141(3) 0.0541(14) Uani 1 1 d . . . . .
H00Q H 0.0276 0.9817 0.2687 0.065 Uiso 1 1 calc R U . . .
C13 C 0.2369(3) 1.2460(6) 0.6443(3) 0.0489(12) Uani 1 1 d . . . . .
H00R H 0.2472 1.1656 0.6782 0.059 Uiso 1 1 calc R U . . .
H00S H 0.2222 1.3286 0.6685 0.059 Uiso 1 1 calc R U . . .
C25 C 0.1415(3) 1.3736(5) 0.3905(3) 0.0439(11) Uani 1 1 d . . . . .
H00T H 0.1793 1.4043 0.4401 0.053 Uiso 1 1 calc R U . . .
B1 B 0.3741(3) 1.1452(5) 0.5229(2) 0.0288(9) Uani 1 1 d . . . . .
C18 C 0.1113(3) 1.0880(6) 0.5809(3) 0.0524(13) Uani 1 1 d . . . . .
H00V H 0.0710 1.0621 0.5326 0.079 Uiso 1 1 calc R U . . .
H00W H 0.0788 1.1115 0.6133 0.079 Uiso 1 1 calc R U . . .
H00X H 0.1500 1.0093 0.6015 0.079 Uiso 1 1 calc R U . . .
C17 C 0.1032(3) 1.3375(6) 0.5435(3) 0.0545(14) Uani 1 1 d . . . . .
H00Z H 0.0618 1.3134 0.4954 0.082 Uiso 1 1 calc R U . . .
H010 H 0.1370 1.4191 0.5389 0.082 Uiso 1 1 calc R U . . .
H011 H 0.0719 1.3592 0.5771 0.082 Uiso 1 1 calc R U . . .
C21 C 0.0779(3) 1.1583(6) 0.3247(3) 0.0489(12) Uani 1 1 d . . . . .
H012 H 0.0504 1.2196 0.2853 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3244(4) 1.4317(6) 0.6049(3) 0.0554(14) Uani 1 1 d . . . . .
H013 H 0.3738 1.4448 0.5881 0.083 Uiso 1 1 calc R U . . .
H014 H 0.3325 1.4886 0.6487 0.083 Uiso 1 1 calc R U . . .
H015 H 0.2713 1.4605 0.5663 0.083 Uiso 1 1 calc R U . . .
C26 C 0.0543(4) 1.4531(6) 0.3698(4) 0.0635(16) Uani 1 1 d . . . . .
H016 H 0.0170 1.4241 0.3209 0.095 Uiso 1 1 calc R U . . .
H017 H 0.0649 1.5539 0.3699 0.095 Uiso 1 1 calc R U . . .
H018 H 0.0258 1.4315 0.4054 0.095 Uiso 1 1 calc R U . . .
C15 C 0.4009(4) 1.2342(7) 0.6847(3) 0.0627(17) Uani 1 1 d . . . . .
H01A H 0.3966 1.1369 0.6988 0.094 Uiso 1 1 calc R U . . .
H01B H 0.4092 1.2951 0.7271 0.094 Uiso 1 1 calc R U . . .
H01C H 0.4501 1.2441 0.6674 0.094 Uiso 1 1 calc R U . . .
Sb1 Sb 0.2500 1.74483(6) 0.7500 0.0540(2) Uani 1 2 d S TU P . .
F2 F 0.1542(13) 1.840(3) 0.7131(12) 0.53(2) Uani 1 1 d . U . . .
F3 F 0.3395(9) 1.654(2) 0.7792(5) 0.376(13) Uani 1 1 d . . . . .
F1 F 0.2624(4) 1.7516(11) 0.6621(4) 0.202(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 C11 1.302(5) . ?
N1 C19 1.472(5) . ?
N1 C14 1.548(5) . ?
C2 C3 1.346(7) . ?
C2 C1 1.431(6) . ?
C2 H2 0.9500 . ?
C10 C1 1.434(5) . ?
C10 C9 1.441(5) . ?
C10 C10 1.451(7) 3_676 ?
C1 B1 1.510(6) . ?
C3 C4 1.419(6) . ?
C3 H006 0.9500 . ?
C11 C12 1.534(6) . ?
C11 B1 1.597(6) . ?
C19 C24 1.412(6) . ?
C19 C20 1.423(6) . ?
C9 C4 1.430(5) . ?
C9 C8 1.440(5) . ?
C29 C28 1.544(7) . ?
C29 H00A 0.9800 . ?
C29 H00B 0.9800 . ?
C29 H00C 0.9800 . ?
C4 C5 1.401(6) . ?
C5 C6 1.371(7) . ?
C5 H00D 0.9500 . ?
C8 C7 1.390(6) . ?
C8 B1 1.521(6) 3_676 ?
C7 C6 1.392(7) . ?
C7 H00E 0.9500 . ?
C24 C23 1.397(6) . ?
C24 C28 1.511(7) . ?
C27 C25 1.521(8) . ?
C27 H00F 0.9800 . ?
C27 H00G 0.9800 . ?
C27 H00H 0.9800 . ?
C6 H00I 0.9500 . ?
C14 C18 1.517(7) . ?
C14 C13 1.523(7) . ?
C14 C17 1.536(7) . ?
C23 C22 1.366(8) . ?
C23 H00J 0.9500 . ?
C12 C15 1.533(7) . ?
C12 C13 1.539(7) . ?
C12 C16 1.549(8) . ?
C20 C21 1.390(6) . ?
C20 C25 1.528(6) . ?
C28 C30 1.533(7) . ?
C28 H00L 1.0000 . ?
C30 H00N 0.9800 . ?
C30 H00O 0.9800 . ?
C30 H00P 0.9800 . ?
C22 C21 1.375(8) . ?
C22 H00Q 0.9500 . ?
C13 H00R 0.9900 . ?
C13 H00S 0.9900 . ?
C25 C26 1.553(6) . ?
C25 H00T 1.0000 . ?
B1 C8 1.521(6) 3_676 ?
C18 H00V 0.9800 . ?
C18 H00W 0.9800 . ?
C18 H00X 0.9800 . ?
C17 H00Z 0.9800 . ?
C17 H010 0.9800 . ?
C17 H011 0.9800 . ?
C21 H012 0.9500 . ?
C16 H013 0.9800 . ?
C16 H014 0.9800 . ?
C16 H015 0.9800 . ?
C26 H016 0.9800 . ?
C26 H017 0.9800 . ?
C26 H018 0.9800 . ?
C15 H01A 0.9800 . ?
C15 H01B 0.9800 . ?
C15 H01C 0.9800 . ?
Sb1 F3 1.639(8) 2_556 ?
Sb1 F3 1.639(8) . ?
Sb1 F2 1.749(11) . ?
Sb1 F2 1.749(11) 2_556 ?
Sb1 F1 1.789(6) 2_556 ?
Sb1 F1 1.789(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 N1 C19 126.8(3) . . ?
C11 N1 C14 114.0(3) . . ?
C19 N1 C14 119.2(3) . . ?
C3 C2 C1 123.0(4) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C1 C10 C9 119.2(3) . . ?
C1 C10 C10 120.3(4) . 3_676 ?
C9 C10 C10 120.5(4) . 3_676 ?
C2 C1 C10 118.1(4) . . ?
C2 C1 B1 121.4(4) . . ?
C10 C1 B1 120.4(3) . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H006 119.9 . . ?
C4 C3 H006 119.9 . . ?
N1 C11 C12 109.3(3) . . ?
N1 C11 B1 129.2(4) . . ?
C12 C11 B1 121.5(3) . . ?
C24 C19 C20 121.1(4) . . ?
C24 C19 N1 119.6(4) . . ?
C20 C19 N1 119.0(4) . . ?
C4 C9 C8 118.2(4) . . ?
C4 C9 C10 119.3(3) . . ?
C8 C9 C10 122.5(3) . . ?
C28 C29 H00A 109.5 . . ?
C28 C29 H00B 109.5 . . ?
H00A C29 H00B 109.5 . . ?
C28 C29 H00C 109.5 . . ?
H00A C29 H00C 109.5 . . ?
H00B C29 H00C 109.5 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 C9 119.9(4) . . ?
C3 C4 C9 119.9(4) . . ?
C6 C5 C4 121.5(4) . . ?
C6 C5 H00D 119.2 . . ?
C4 C5 H00D 119.2 . . ?
C7 C8 C9 118.3(4) . . ?
C7 C8 B1 123.7(4) . 3_676 ?
C9 C8 B1 118.0(4) . 3_676 ?
C8 C7 C6 122.9(4) . . ?
C8 C7 H00E 118.5 . . ?
C6 C7 H00E 118.5 . . ?
C23 C24 C19 117.5(4) . . ?
C23 C24 C28 115.9(4) . . ?
C19 C24 C28 126.6(4) . . ?
C25 C27 H00F 109.5 . . ?
C25 C27 H00G 109.5 . . ?
H00F C27 H00G 109.5 . . ?
C25 C27 H00H 109.5 . . ?
H00F C27 H00H 109.5 . . ?
H00G C27 H00H 109.5 . . ?
C5 C6 C7 118.8(4) . . ?
C5 C6 H00I 120.6 . . ?
C7 C6 H00I 120.6 . . ?
C18 C14 C13 112.1(5) . . ?
C18 C14 C17 109.1(4) . . ?
C13 C14 C17 113.4(4) . . ?
C18 C14 N1 109.4(4) . . ?
C13 C14 N1 101.2(3) . . ?
C17 C14 N1 111.3(4) . . ?
C22 C23 C24 122.4(5) . . ?
C22 C23 H00J 118.8 . . ?
C24 C23 H00J 118.8 . . ?
C15 C12 C11 115.6(4) . . ?
C15 C12 C13 111.9(5) . . ?
C11 C12 C13 102.5(3) . . ?
C15 C12 C16 108.3(4) . . ?
C11 C12 C16 106.5(4) . . ?
C13 C12 C16 112.0(4) . . ?
C21 C20 C19 117.1(4) . . ?
C21 C20 C25 115.1(4) . . ?
C19 C20 C25 127.7(4) . . ?
C24 C28 C30 110.1(4) . . ?
C24 C28 C29 112.1(4) . . ?
C30 C28 C29 109.3(4) . . ?
C24 C28 H00L 108.4 . . ?
C30 C28 H00L 108.4 . . ?
C29 C28 H00L 108.4 . . ?
C28 C30 H00N 109.5 . . ?
C28 C30 H00O 109.5 . . ?
H00N C30 H00O 109.5 . . ?
C28 C30 H00P 109.5 . . ?
H00N C30 H00P 109.5 . . ?
H00O C30 H00P 109.5 . . ?
C23 C22 C21 119.1(5) . . ?
C23 C22 H00Q 120.4 . . ?
C21 C22 H00Q 120.4 . . ?
C14 C13 C12 106.6(4) . . ?
C14 C13 H00R 110.4 . . ?
C12 C13 H00R 110.4 . . ?
C14 C13 H00S 110.4 . . ?
C12 C13 H00S 110.4 . . ?
H00R C13 H00S 108.6 . . ?
C27 C25 C20 110.0(4) . . ?
C27 C25 C26 107.6(5) . . ?
C20 C25 C26 112.1(4) . . ?
C27 C25 H00T 109.0 . . ?
C20 C25 H00T 109.0 . . ?
C26 C25 H00T 109.0 . . ?
C1 B1 C8 117.7(3) . 3_676 ?
C1 B1 C11 118.5(4) . . ?
C8 B1 C11 123.4(4) 3_676 . ?
C14 C18 H00V 109.5 . . ?
C14 C18 H00W 109.5 . . ?
H00V C18 H00W 109.5 . . ?
C14 C18 H00X 109.5 . . ?
H00V C18 H00X 109.5 . . ?
H00W C18 H00X 109.5 . . ?
C14 C17 H00Z 109.5 . . ?
C14 C17 H010 109.5 . . ?
H00Z C17 H010 109.5 . . ?
C14 C17 H011 109.5 . . ?
H00Z C17 H011 109.5 . . ?
H010 C17 H011 109.5 . . ?
C22 C21 C20 122.7(5) . . ?
C22 C21 H012 118.7 . . ?
C20 C21 H012 118.7 . . ?
C12 C16 H013 109.5 . . ?
C12 C16 H014 109.5 . . ?
H013 C16 H014 109.5 . . ?
C12 C16 H015 109.5 . . ?
H013 C16 H015 109.5 . . ?
H014 C16 H015 109.5 . . ?
C25 C26 H016 109.5 . . ?
C25 C26 H017 109.5 . . ?
H016 C26 H017 109.5 . . ?
C25 C26 H018 109.5 . . ?
H016 C26 H018 109.5 . . ?
H017 C26 H018 109.5 . . ?
C12 C15 H01A 109.5 . . ?
C12 C15 H01B 109.5 . . ?
H01A C15 H01B 109.5 . . ?
C12 C15 H01C 109.5 . . ?
H01A C15 H01C 109.5 . . ?
H01B C15 H01C 109.5 . . ?
F3 Sb1 F3 115.6(17) 2_556 . ?
F3 Sb1 F2 63.6(12) 2_556 . ?
F3 Sb1 F2 176.4(8) . . ?
F3 Sb1 F2 176.4(8) 2_556 2_556 ?
F3 Sb1 F2 63.6(12) . 2_556 ?
F2 Sb1 F2 118(2) . 2_556 ?
F3 Sb1 F1 88.4(4) 2_556 2_556 ?
F3 Sb1 F1 93.8(4) . 2_556 ?
F2 Sb1 F1 89.7(6) . 2_556 ?
F2 Sb1 F1 88.2(6) 2_556 2_556 ?
F3 Sb1 F1 93.8(4) 2_556 . ?
F3 Sb1 F1 88.4(4) . . ?
F2 Sb1 F1 88.2(6) . . ?
F2 Sb1 F1 89.7(6) 2_556 . ?
F1 Sb1 F1 175.9(7) 2_556 . ?

_refine_diff_density_max         2.106
_refine_diff_density_min         -1.350
_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_su11
_database_code_depnum_ccdc_archive 'CCDC 2413199'
loop_
_audit_author_name
_audit_author_address
'Bochao Su'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H160 B2 K2 N6 O14'
_chemical_formula_weight         1818.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.9184(6)
_cell_length_b                   17.1615(7)
_cell_length_c                   20.7225(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.128(2)
_cell_angle_gamma                90
_cell_volume                     5096.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9831
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      66.69

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             1972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.320
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48818
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.400
_diffrn_reflns_theta_max         66.687
_diffrn_reflns_theta_full        66.687
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8985
_reflns_number_gt                7902
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0782P)²+1.8569P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8985
_refine_ls_number_parameters     585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.29854(2) 0.83036(2) 0.44110(2) 0.02988(11) Uani 1 1 d . . . . .
O2 O 0.41810(9) 0.73366(7) 0.39910(6) 0.0349(3) Uani 1 1 d . . . . .
O5 O 0.35944(9) 0.98582(7) 0.46439(6) 0.0371(3) Uani 1 1 d . . . . .
O1 O 0.45245(8) 0.77225(7) 0.53492(6) 0.0350(3) Uani 1 1 d . . . . .
O3 O 0.12490(9) 0.76029(8) 0.39071(7) 0.0421(3) Uani 1 1 d . . . . .
O4 O 0.16309(9) 0.84264(8) 0.51367(7) 0.0416(3) Uani 1 1 d . . . . .
O6 O 0.26526(9) 0.93890(8) 0.33070(6) 0.0397(3) Uani 1 1 d . . . . .
N1 N 0.72091(9) 0.67694(8) 0.47480(7) 0.0267(3) Uani 1 1 d . . . . .
N3 N 0.35373(11) 0.89035(9) 0.58148(8) 0.0358(3) Uani 1 1 d . . . . .
C9 C 0.46660(11) 0.48811(9) 0.46767(8) 0.0251(3) Uani 1 1 d . . . . .
N2 N 0.24234(11) 0.77316(10) 0.29825(8) 0.0396(4) Uani 1 1 d . . . . .
C11 C 0.73727(11) 0.60512(10) 0.46479(8) 0.0271(3) Uani 1 1 d . . . . .
C8 C 0.37669(11) 0.46195(9) 0.46661(8) 0.0268(3) Uani 1 1 d . . . . .
C5 C 0.42511(12) 0.47605(10) 0.34341(8) 0.0301(4) Uani 1 1 d . . . . .
C6 C 0.33924(12) 0.44262(10) 0.34514(9) 0.0339(4) Uani 1 1 d . . . . .
H10 H 0.2966 0.4247 0.3048 0.041 Uiso 1 1 calc R U . . .
C15 C 0.77325(12) 0.74435(10) 0.47018(9) 0.0287(4) Uani 1 1 d . . . . .
C7 C 0.31748(12) 0.43598(10) 0.40441(9) 0.0315(4) Uani 1 1 d . . . . .
H11 H 0.2596 0.4127 0.4041 0.038 Uiso 1 1 calc R U . . .
C1 C 0.58116(11) 0.52671(9) 0.40196(8) 0.0279(3) Uani 1 1 d . . . . .
C10 C 0.49242(11) 0.49594(9) 0.40498(8) 0.0265(3) Uani 1 1 d . . . . .
C4 C 0.44318(13) 0.49133(11) 0.28086(9) 0.0364(4) Uani 1 1 d . . . . .
H8 H 0.3983 0.4773 0.2402 0.044 Uiso 1 1 calc R U . . .
C20 C 0.83541(12) 0.77616(10) 0.52856(9) 0.0317(4) Uani 1 1 d . . . . .
C2 C 0.59207(13) 0.54302(11) 0.33893(9) 0.0340(4) Uani 1 1 d . . . . .
H6 H 0.6484 0.5671 0.3365 0.041 Uiso 1 1 calc R U . . .
C14 C 0.82608(12) 0.57338(11) 0.44721(10) 0.0351(4) Uani 1 1 d . . . . .
C13 C 0.80433(12) 0.48585(11) 0.43383(10) 0.0361(4) Uani 1 1 d . . . . .
H3A H 0.7763 0.4776 0.3851 0.043 Uiso 1 1 calc R U . . .
H3B H 0.8632 0.4558 0.4475 0.043 Uiso 1 1 calc R U . . .
C25 C 0.85389(13) 0.73437(10) 0.59554(9) 0.0338(4) Uani 1 1 d . . . . .
H25 H 0.8380 0.6782 0.5856 0.041 Uiso 1 1 calc R U . . .
C34 C 0.48138(13) 0.68927(11) 0.45064(10) 0.0368(4) Uani 1 1 d . . . . .
H34A H 0.5308 0.6668 0.4329 0.044 Uiso 1 1 calc R U . . .
H34B H 0.4474 0.6458 0.4647 0.044 Uiso 1 1 calc R U . . .
C16 C 0.75223(13) 0.78713(11) 0.40930(9) 0.0357(4) Uani 1 1 d . . . . .
C3 C 0.52443(13) 0.52592(12) 0.27882(9) 0.0381(4) Uani 1 1 d . . . . .
H7 H 0.5351 0.5384 0.2369 0.046 Uiso 1 1 calc R U . . .
C12 C 0.73715(12) 0.45548(10) 0.47232(9) 0.0342(4) Uani 1 1 d . . . . .
C33 C 0.52459(13) 0.73957(11) 0.50977(10) 0.0369(4) Uani 1 1 d . . . . .
H33A H 0.5676 0.7083 0.5453 0.044 Uiso 1 1 calc R U . . .
H33B H 0.5609 0.7819 0.4964 0.044 Uiso 1 1 calc R U . . .
C17 C 0.79720(14) 0.85798(11) 0.40793(11) 0.0425(5) Uani 1 1 d . . . . .
H17 H 0.7847 0.8860 0.3669 0.051 Uiso 1 1 calc R U . . .
C32 C 0.48533(14) 0.79461(12) 0.60285(9) 0.0400(4) Uani 1 1 d . . . . .
H32A H 0.5352 0.8342 0.6082 0.048 Uiso 1 1 calc R U . . .
H32B H 0.5116 0.7489 0.6309 0.048 Uiso 1 1 calc R U . . .
C38 C 0.37347(15) 1.01864(11) 0.52967(10) 0.0422(4) Uani 1 1 d . . . . .
H38A H 0.3132 1.0375 0.5351 0.051 Uiso 1 1 calc R U . . .
H38B H 0.4165 1.0636 0.5352 0.051 Uiso 1 1 calc R U . . .
C18 C 0.85934(14) 0.88871(11) 0.46434(12) 0.0442(5) Uani 1 1 d . . . . .
H18 H 0.8896 0.9369 0.4620 0.053 Uiso 1 1 calc R U . . .
C19 C 0.87711(13) 0.84838(11) 0.52456(11) 0.0379(4) Uani 1 1 d . . . . .
H19 H 0.9184 0.8702 0.5638 0.046 Uiso 1 1 calc R U . . .
C31 C 0.40486(15) 0.82797(12) 0.62490(9) 0.0406(4) Uani 1 1 d . . . . .
H31A H 0.3607 0.7854 0.6263 0.049 Uiso 1 1 calc R U . . .
H31B H 0.4291 0.8486 0.6711 0.049 Uiso 1 1 calc R U . . .
C37 C 0.41389(14) 0.95808(12) 0.58217(10) 0.0414(4) Uani 1 1 d . . . . .
H37A H 0.4737 0.9397 0.5758 0.050 Uiso 1 1 calc R U . . .
H37B H 0.4278 0.9829 0.6270 0.050 Uiso 1 1 calc R U . . .
C28 C 0.67911(16) 0.75875(13) 0.34735(10) 0.0446(5) Uani 1 1 d . . . . .
H28 H 0.6641 0.7034 0.3554 0.054 Uiso 1 1 calc R U . . .
C27 C 0.95598(14) 0.73766(13) 0.63757(11) 0.0454(5) Uani 1 1 d . . . . .
H27A H 0.9959 0.7165 0.6114 0.068 Uiso 1 1 calc R U . . .
H27B H 0.9638 0.7068 0.6785 0.068 Uiso 1 1 calc R U . . .
H27C H 0.9735 0.7919 0.6496 0.068 Uiso 1 1 calc R U . . .
C46 C 0.05386(14) 0.78477(15) 0.41975(12) 0.0519(5) Uani 1 1 d . . . . .
H46A H 0.0000 0.7488 0.4063 0.062 Uiso 1 1 calc R U . . .
H46B H 0.0322 0.8376 0.4035 0.062 Uiso 1 1 calc R U . . .
C39 C 0.31011(15) 1.03827(11) 0.41363(10) 0.0434(5) Uani 1 1 d . . . . .
H39A H 0.3379 1.0909 0.4223 0.052 Uiso 1 1 calc R U . . .
H39B H 0.2441 1.0416 0.4143 0.052 Uiso 1 1 calc R U . . .
C44 C 0.19418(15) 0.85155(14) 0.58464(10) 0.0462(5) Uani 1 1 d . . . . .
H44A H 0.2178 0.8011 0.6058 0.055 Uiso 1 1 calc R U . . .
H44B H 0.1415 0.8682 0.6018 0.055 Uiso 1 1 calc R U . . .
C43 C 0.27050(15) 0.91146(13) 0.60233(11) 0.0462(5) Uani 1 1 d . . . . .
H43A H 0.2458 0.9615 0.5809 0.055 Uiso 1 1 calc R U . . .
H43B H 0.2890 0.9195 0.6516 0.055 Uiso 1 1 calc R U . . .
C45 C 0.09139(14) 0.78536(14) 0.49431(11) 0.0474(5) Uani 1 1 d . . . . .
H45A H 0.0406 0.7974 0.5150 0.057 Uiso 1 1 calc R U . . .
H45B H 0.1169 0.7334 0.5102 0.057 Uiso 1 1 calc R U . . .
C26 C 0.78976(16) 0.76479(13) 0.63563(11) 0.0479(5) Uani 1 1 d . . . . .
H26A H 0.8043 0.8196 0.6472 0.072 Uiso 1 1 calc R U . . .
H26B H 0.7991 0.7341 0.6769 0.072 Uiso 1 1 calc R U . . .
H26C H 0.7247 0.7602 0.6086 0.072 Uiso 1 1 calc R U . . .
C21 C 0.91341(13) 0.58688(12) 0.50584(12) 0.0460(5) Uani 1 1 d . . . . .
H21A H 0.9667 0.5601 0.4968 0.069 Uiso 1 1 calc R U . . .
H21B H 0.9030 0.5663 0.5473 0.069 Uiso 1 1 calc R U . . .
H21C H 0.9264 0.6429 0.5110 0.069 Uiso 1 1 calc R U . . .
C35 C 0.37984(14) 0.68503(12) 0.34221(10) 0.0423(5) Uani 1 1 d . . . . .
H35A H 0.3395 0.6446 0.3537 0.051 Uiso 1 1 calc R U . . .
H35B H 0.4307 0.6587 0.3286 0.051 Uiso 1 1 calc R U . . .
C23 C 0.79048(14) 0.43143(12) 0.54368(11) 0.0444(5) Uani 1 1 d . . . . .
H23A H 0.8368 0.3916 0.5418 0.067 Uiso 1 1 calc R U . . .
H23B H 0.7467 0.4103 0.5667 0.067 Uiso 1 1 calc R U . . .
H23C H 0.8222 0.4770 0.5682 0.067 Uiso 1 1 calc R U . . .
C22 C 0.84549(15) 0.61105(12) 0.38490(11) 0.0449(5) Uani 1 1 d . . . . .
H22A H 0.8601 0.6664 0.3938 0.067 Uiso 1 1 calc R U . . .
H22B H 0.7902 0.6059 0.3464 0.067 Uiso 1 1 calc R U . . .
H22C H 0.8985 0.5848 0.3750 0.067 Uiso 1 1 calc R U . . .
C36 C 0.32324(15) 0.73508(14) 0.28509(10) 0.0465(5) Uani 1 1 d . . . . .
H36A H 0.3646 0.7757 0.2750 0.056 Uiso 1 1 calc R U . . .
H36B H 0.3014 0.7021 0.2446 0.056 Uiso 1 1 calc R U . . .
C24 C 0.68890(14) 0.38178(11) 0.43694(12) 0.0435(5) Uani 1 1 d . . . . .
H24A H 0.7354 0.3406 0.4399 0.065 Uiso 1 1 calc R U . . .
H24B H 0.6586 0.3935 0.3896 0.065 Uiso 1 1 calc R U . . .
H24C H 0.6420 0.3642 0.4587 0.065 Uiso 1 1 calc R U . . .
C42 C 0.21106(17) 0.83773(13) 0.25068(10) 0.0510(5) Uani 1 1 d . . . . .
H42A H 0.1462 0.8516 0.2496 0.061 Uiso 1 1 calc R U . . .
H42B H 0.2106 0.8199 0.2052 0.061 Uiso 1 1 calc R U . . .
C47 C 0.08950(15) 0.74533(15) 0.32101(12) 0.0525(5) Uani 1 1 d . . . . .
H47A H 0.0625 0.7936 0.2974 0.063 Uiso 1 1 calc R U . . .
H47B H 0.0395 0.7056 0.3134 0.063 Uiso 1 1 calc R U . . .
C41 C 0.27099(17) 0.90943(13) 0.26762(10) 0.0504(5) Uani 1 1 d . . . . .
H41A H 0.3365 0.8964 0.2702 0.060 Uiso 1 1 calc R U . . .
H41B H 0.2491 0.9494 0.2323 0.060 Uiso 1 1 calc R U . . .
C40 C 0.31517(16) 1.01010(13) 0.34658(11) 0.0486(5) Uani 1 1 d . . . . .
H40A H 0.2879 1.0496 0.3119 0.058 Uiso 1 1 calc R U . . .
H40B H 0.3812 1.0020 0.3473 0.058 Uiso 1 1 calc R U . . .
C48 C 0.16754(15) 0.71639(13) 0.29353(11) 0.0480(5) Uani 1 1 d . . . . .
H48A H 0.1946 0.6688 0.3183 0.058 Uiso 1 1 calc R U . . .
H48B H 0.1409 0.7019 0.2458 0.058 Uiso 1 1 calc R U . . .
B1 B 0.66534(13) 0.53336(11) 0.46937(10) 0.0285(4) Uani 1 1 d . . . . .
C30 C 0.58972(16) 0.80614(15) 0.33617(12) 0.0554(6) Uani 1 1 d . . . . .
H30A H 0.5652 0.8005 0.3752 0.083 Uiso 1 1 calc R U . . .
H30B H 0.5434 0.7872 0.2959 0.083 Uiso 1 1 calc R U . . .
H30C H 0.6031 0.8612 0.3303 0.083 Uiso 1 1 calc R U . . .
O7 O 0.0289(2) 0.56255(17) 0.19179(16) 0.1252(10) Uani 1 1 d . . . . .
C29 C 0.7123(2) 0.76072(17) 0.28332(12) 0.0643(7) Uani 1 1 d . . . . .
H29A H 0.7185 0.8150 0.2704 0.096 Uiso 1 1 calc R U . . .
H29B H 0.6667 0.7339 0.2469 0.096 Uiso 1 1 calc R U . . .
H29C H 0.7729 0.7346 0.2920 0.096 Uiso 1 1 calc R U . . .
C51 C 0.0798(2) 0.4548(2) 0.2593(2) 0.1041(13) Uani 1 1 d . . . . .
H51A H 0.1355 0.4453 0.2976 0.125 Uiso 1 1 calc R U . . .
H51B H 0.0564 0.4042 0.2384 0.125 Uiso 1 1 calc R U . . .
C50 C 0.0068(3) 0.4956(3) 0.2819(2) 0.1027(12) Uani 1 1 d . . . . .
H50A H -0.0370 0.4579 0.2930 0.123 Uiso 1 1 calc R U . . .
H50B H 0.0347 0.5280 0.3219 0.123 Uiso 1 1 calc R U . . .
C49 C -0.0400(2) 0.5432(2) 0.2257(3) 0.1060(13) Uani 1 1 d . . . . .
H49A H -0.0648 0.5910 0.2412 0.127 Uiso 1 1 calc R U . . .
H49B H -0.0924 0.5143 0.1954 0.127 Uiso 1 1 calc R U . . .
C52 C 0.1020(3) 0.5064(2) 0.2108(3) 0.1171(15) Uani 1 1 d . . . . .
H52A H 0.1624 0.5326 0.2308 0.141 Uiso 1 1 calc R U . . .
H52B H 0.1067 0.4765 0.1710 0.141 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
K1 O2 2.7488(12) . ?
K1 O1 2.7507(12) . ?
K1 O3 2.7828(14) . ?
K1 O5 2.8164(13) . ?
K1 O4 2.8420(13) . ?
K1 O6 2.8842(13) . ?
K1 N3 2.9781(15) . ?
K1 N2 3.0084(16) . ?
O2 C35 1.428(2) . ?
O2 C34 1.433(2) . ?
O5 C39 1.424(2) . ?
O5 C38 1.426(2) . ?
O1 C32 1.409(2) . ?
O1 C33 1.434(2) . ?
O3 C47 1.417(3) . ?
O3 C46 1.420(2) . ?
O4 C44 1.422(3) . ?
O4 C45 1.426(3) . ?
O6 C40 1.421(2) . ?
O6 C41 1.426(2) . ?
N1 C11 1.285(2) . ?
N1 C15 1.414(2) . ?
N3 C37 1.466(3) . ?
N3 C31 1.468(2) . ?
N3 C43 1.469(2) . ?
C9 C8 1.409(2) . ?
C9 C10 1.460(2) . ?
C9 C9 1.488(3) 3_666 ?
N2 C36 1.463(3) . ?
N2 C48 1.464(3) . ?
N2 C42 1.470(3) . ?
C11 C14 1.566(2) . ?
C11 B1 1.653(2) . ?
C8 C7 1.417(2) . ?
C8 B1 1.619(2) 3_666 ?
C5 C6 1.413(3) . ?
C5 C4 1.420(3) . ?
C5 C10 1.429(2) . ?
C6 C7 1.360(3) . ?
C15 C20 1.413(3) . ?
C15 C16 1.417(2) . ?
C1 C2 1.389(2) . ?
C1 C10 1.443(2) . ?
C1 B1 1.602(2) . ?
C4 C3 1.361(3) . ?
C20 C19 1.400(3) . ?
C20 C25 1.518(3) . ?
C2 C3 1.399(3) . ?
C14 C21 1.532(3) . ?
C14 C22 1.542(3) . ?
C14 C13 1.546(3) . ?
C13 C12 1.535(3) . ?
C25 C26 1.523(3) . ?
C25 C27 1.531(3) . ?
C34 C33 1.491(3) . ?
C16 C17 1.393(3) . ?
C16 C28 1.516(3) . ?
C12 C23 1.528(3) . ?
C12 C24 1.537(3) . ?
C12 B1 1.703(2) . ?
C17 C18 1.379(3) . ?
C32 C31 1.511(3) . ?
C38 C37 1.504(3) . ?
C18 C19 1.387(3) . ?
C28 C30 1.524(3) . ?
C28 C29 1.540(3) . ?
C46 C45 1.490(3) . ?
C39 C40 1.493(3) . ?
C44 C43 1.502(3) . ?
C35 C36 1.515(3) . ?
C42 C41 1.504(3) . ?
C47 C48 1.515(3) . ?
B1 C8 1.619(2) 3_666 ?
O7 C52 1.426(5) . ?
O7 C49 1.436(5) . ?
C51 C52 1.446(5) . ?
C51 C50 1.476(5) . ?
C50 C49 1.434(5) . ?

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
O2 K1 O1 61.13(4) . . ?
O2 K1 O3 103.80(4) . . ?
O1 K1 O3 128.01(4) . . ?
O2 K1 O5 114.79(4) . . ?
O1 K1 O5 93.22(4) . . ?
O3 K1 O5 134.11(4) . . ?
O2 K1 O4 146.27(4) . . ?
O1 K1 O4 103.27(4) . . ?
O3 K1 O4 60.40(4) . . ?
O5 K1 O4 94.70(4) . . ?
O2 K1 O6 97.04(4) . . ?
O1 K1 O6 136.11(4) . . ?
O3 K1 O6 92.54(4) . . ?
O5 K1 O6 60.03(4) . . ?
O4 K1 O6 112.38(4) . . ?
O2 K1 N3 119.36(4) . . ?
O1 K1 N3 59.00(4) . . ?
O3 K1 N3 119.46(4) . . ?
O5 K1 N3 61.10(4) . . ?
O4 K1 N3 60.12(4) . . ?
O6 K1 N3 119.44(4) . . ?
O2 K1 N2 61.27(4) . . ?
O1 K1 N2 121.79(4) . . ?
O3 K1 N2 60.91(4) . . ?
O5 K1 N2 117.79(4) . . ?
O4 K1 N2 120.00(4) . . ?
O6 K1 N2 59.39(4) . . ?
N3 K1 N2 178.82(5) . . ?
C35 O2 C34 109.53(13) . . ?
C35 O2 K1 117.95(10) . . ?
C34 O2 K1 115.86(10) . . ?
C39 O5 C38 111.13(14) . . ?
C39 O5 K1 113.35(11) . . ?
C38 O5 K1 119.48(11) . . ?
C32 O1 C33 112.43(14) . . ?
C32 O1 K1 126.71(10) . . ?
C33 O1 K1 116.64(10) . . ?
C47 O3 C46 112.02(16) . . ?
C47 O3 K1 120.36(12) . . ?
C46 O3 K1 116.08(12) . . ?
C44 O4 C45 111.64(15) . . ?
C44 O4 K1 118.66(11) . . ?
C45 O4 K1 112.83(11) . . ?
C40 O6 C41 110.86(15) . . ?
C40 O6 K1 114.08(11) . . ?
C41 O6 K1 117.20(12) . . ?
C11 N1 C15 129.87(14) . . ?
C37 N3 C31 111.07(15) . . ?
C37 N3 C43 111.51(15) . . ?
C31 N3 C43 109.71(15) . . ?
C37 N3 K1 106.62(10) . . ?
C31 N3 K1 107.59(10) . . ?
C43 N3 K1 110.22(11) . . ?
C8 C9 C10 120.05(15) . . ?
C8 C9 C9 119.88(18) . 3_666 ?
C10 C9 C9 119.99(18) . 3_666 ?
C36 N2 C48 110.08(17) . . ?
C36 N2 C42 109.64(17) . . ?
C48 N2 C42 111.26(16) . . ?
C36 N2 K1 108.08(11) . . ?
C48 N2 K1 106.37(11) . . ?
C42 N2 K1 111.32(12) . . ?
N1 C11 C14 125.61(15) . . ?
N1 C11 B1 123.37(14) . . ?
C14 C11 B1 111.02(13) . . ?
C9 C8 C7 117.69(15) . . ?
C9 C8 B1 123.71(15) . 3_666 ?
C7 C8 B1 118.39(14) . 3_666 ?
C6 C5 C4 120.10(16) . . ?
C6 C5 C10 119.44(16) . . ?
C4 C5 C10 120.44(16) . . ?
C7 C6 C5 120.17(16) . . ?
C20 C15 N1 120.10(15) . . ?
C20 C15 C16 119.48(16) . . ?
N1 C15 C16 119.62(16) . . ?
C6 C7 C8 123.40(16) . . ?
C2 C1 C10 117.60(16) . . ?
C2 C1 B1 122.51(15) . . ?
C10 C1 B1 119.65(14) . . ?
C5 C10 C1 118.32(15) . . ?
C5 C10 C9 118.62(15) . . ?
C1 C10 C9 122.98(15) . . ?
C3 C4 C5 120.37(17) . . ?
C19 C20 C15 119.21(17) . . ?
C19 C20 C25 120.11(17) . . ?
C15 C20 C25 120.63(15) . . ?
C1 C2 C3 123.44(17) . . ?
C21 C14 C22 106.53(16) . . ?
C21 C14 C13 112.28(16) . . ?
C22 C14 C13 109.65(15) . . ?
C21 C14 C11 110.54(15) . . ?
C22 C14 C11 114.64(15) . . ?
C13 C14 C11 103.34(14) . . ?
C12 C13 C14 111.82(14) . . ?
C20 C25 C26 110.77(15) . . ?
C20 C25 C27 113.70(15) . . ?
C26 C25 C27 110.70(17) . . ?
O2 C34 C33 110.47(14) . . ?
C17 C16 C15 118.78(18) . . ?
C17 C16 C28 120.04(17) . . ?
C15 C16 C28 121.12(16) . . ?
C4 C3 C2 119.48(17) . . ?
C23 C12 C13 110.79(15) . . ?
C23 C12 C24 106.75(16) . . ?
C13 C12 C24 108.57(15) . . ?
C23 C12 B1 113.56(15) . . ?
C13 C12 B1 102.11(13) . . ?
C24 C12 B1 114.97(14) . . ?
O1 C33 C34 109.17(14) . . ?
C18 C17 C16 122.05(18) . . ?
O1 C32 C31 108.67(15) . . ?
O5 C38 C37 109.69(15) . . ?
C17 C18 C19 119.18(18) . . ?
C18 C19 C20 121.22(19) . . ?
N3 C31 C32 114.34(15) . . ?
N3 C37 C38 114.79(16) . . ?
C16 C28 C30 110.53(18) . . ?
C16 C28 C29 113.24(19) . . ?
C30 C28 C29 109.55(18) . . ?
O3 C46 C45 109.38(16) . . ?
O5 C39 C40 109.48(17) . . ?
O4 C44 C43 109.47(16) . . ?
N3 C43 C44 113.87(16) . . ?
O4 C45 C46 109.44(17) . . ?
O2 C35 C36 108.78(16) . . ?
N2 C36 C35 114.64(16) . . ?
N2 C42 C41 113.75(17) . . ?
O3 C47 C48 109.57(17) . . ?
O6 C41 C42 108.72(17) . . ?
O6 C40 C39 109.58(16) . . ?
N2 C48 C47 114.07(18) . . ?
C1 B1 C8 109.26(14) . 3_666 ?
C1 B1 C11 111.53(14) . . ?
C8 B1 C11 114.54(14) 3_666 . ?
C1 B1 C12 107.95(14) . . ?
C8 B1 C12 113.11(14) 3_666 . ?
C11 B1 C12 100.06(13) . . ?
C52 O7 C49 107.7(3) . . ?
C52 C51 C50 105.2(3) . . ?
C49 C50 C51 104.4(3) . . ?
C50 C49 O7 106.1(3) . . ?
O7 C52 C51 107.5(3) . . ?

_refine_diff_density_max         0.693
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_su7
_database_code_depnum_ccdc_archive 'CCDC 2413197'
loop_
_audit_author_name
_audit_author_address
'Bochao Su'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H114 B2 N4 O4'
_chemical_formula_weight         1337.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.1662(5)
_cell_length_b                   11.7494(6)
_cell_length_c                   15.5317(8)
_cell_angle_alpha                71.647(2)
_cell_angle_beta                 84.332(2)
_cell_angle_gamma                88.761(2)
_cell_volume                     1924.50(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5262
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      26.60

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44655
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.404
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8812
_reflns_number_gt                5660
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1339P)²+1.3693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8812
_refine_ls_number_parameters     479
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.2634
_refine_ls_wR_factor_gt          0.2291
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.75038(19) 0.42996(18) 0.31171(13) 0.0257(4) Uani 1 1 d . . . . .
N2 N 0.72321(18) 0.61698(18) 0.23923(13) 0.0250(4) Uani 1 1 d . . . . .
O1 O 0.5222(2) 0.7008(2) 0.47042(16) 0.0498(6) Uani 1 1 d . . . . .
C2 C 0.7289(2) 0.5504(2) 0.03963(16) 0.0259(5) Uani 1 1 d . . . . .
H3 H 0.6708 0.5605 0.0856 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7771(2) 0.5465(2) -0.11459(16) 0.0253(5) Uani 1 1 d . . . . .
C11 C 0.7874(2) 0.5191(2) 0.23342(15) 0.0235(5) Uani 1 1 d . . . . .
C26 C 0.7257(2) 0.7358(2) 0.17208(16) 0.0260(5) Uani 1 1 d . . . . .
C1 C 0.8504(2) 0.5287(2) 0.06078(16) 0.0236(5) Uani 1 1 d . . . . .
C13 C 0.6647(2) 0.4733(2) 0.36461(17) 0.0302(6) Uani 1 1 d . . . . .
H13 H 0.6247 0.4288 0.4218 0.036 Uiso 1 1 calc R U . . .
C9 C 0.9015(2) 0.5262(2) -0.09865(16) 0.0236(5) Uani 1 1 d . . . . .
C10 C 0.9392(2) 0.5139(2) -0.00998(15) 0.0218(5) Uani 1 1 d . . . . .
C12 C 0.6492(2) 0.5889(2) 0.32008(17) 0.0302(6) Uani 1 1 d . . . . .
H12 H 0.5970 0.6423 0.3402 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9853(2) 0.5174(2) -0.17324(16) 0.0239(5) Uani 1 1 d . . . . .
C6 C 0.8203(2) 0.5435(2) -0.26983(17) 0.0318(6) Uani 1 1 d . . . . .
H10 H 0.7933 0.5479 -0.3269 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7869(2) 0.3048(2) 0.34210(17) 0.0292(5) Uani 1 1 d . . . . .
C5 C 0.7391(2) 0.5540(2) -0.19892(18) 0.0310(6) Uani 1 1 d . . . . .
H11 H 0.6563 0.5665 -0.2081 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6920(2) 0.5575(2) -0.04191(17) 0.0282(5) Uani 1 1 d . . . . .
H4 H 0.6093 0.5697 -0.0514 0.034 Uiso 1 1 calc R U . . .
C7 C 0.9406(2) 0.5266(2) -0.25646(17) 0.0292(5) Uani 1 1 d . . . . .
H9 H 0.9955 0.5211 -0.3057 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6174(2) 0.7787(2) 0.13527(18) 0.0314(6) Uani 1 1 d . . . . .
C31 C 0.8306(2) 0.8055(2) 0.15155(17) 0.0283(5) Uani 1 1 d . . . . .
C19 C 0.7572(2) 0.2279(2) 0.29506(18) 0.0328(6) Uani 1 1 d . . . . .
C15 C 0.8401(2) 0.2650(3) 0.42482(18) 0.0351(6) Uani 1 1 d . . . . .
C30 C 0.8258(3) 0.9218(2) 0.0900(2) 0.0376(6) Uani 1 1 d . . . . .
H30 H 0.8965 0.9704 0.0729 0.045 Uiso 1 1 calc R U . . .
C33 C 0.4463(3) 0.7126(3) 0.0674(2) 0.0394(7) Uani 1 1 d . . . . .
H33A H 0.4219 0.7951 0.0373 0.059 Uiso 1 1 calc R U . . .
H33B H 0.3758 0.6592 0.0821 0.059 Uiso 1 1 calc R U . . .
H33C H 0.5061 0.6874 0.0266 0.059 Uiso 1 1 calc R U . . .
C32 C 0.5011(2) 0.7064(3) 0.15521(19) 0.0339(6) Uani 1 1 d . . . . .
H32 H 0.5194 0.6208 0.1875 0.041 Uiso 1 1 calc R U . . .
C20 C 0.8759(3) 0.3458(3) 0.47752(19) 0.0401(7) Uani 1 1 d . . . . .
H20 H 0.8658 0.4308 0.4391 0.048 Uiso 1 1 calc R U . . .
C35 C 0.9458(2) 0.7681(2) 0.19534(19) 0.0346(6) Uani 1 1 d . . . . .
H35 H 0.9379 0.6813 0.2320 0.042 Uiso 1 1 calc R U . . .
C18 C 0.7822(3) 0.1060(3) 0.3335(2) 0.0454(7) Uani 1 1 d . . . . .
H18 H 0.7641 0.0511 0.3027 0.054 Uiso 1 1 calc R U . . .
C28 C 0.6189(3) 0.8963(3) 0.0764(2) 0.0465(8) Uani 1 1 d . . . . .
H28 H 0.5470 0.9289 0.0509 0.056 Uiso 1 1 calc R U . . .
C23 C 0.7012(3) 0.2664(3) 0.2050(2) 0.0375(6) Uani 1 1 d . . . . .
H23 H 0.6907 0.3553 0.1864 0.045 Uiso 1 1 calc R U . . .
C29 C 0.7212(3) 0.9664(3) 0.0542(2) 0.0493(8) Uani 1 1 d . . . . .
H29 H 0.7193 1.0461 0.0138 0.059 Uiso 1 1 calc R U . . .
B1 B 0.8850(2) 0.5104(2) 0.15401(18) 0.0240(5) Uani 1 1 d . . . . .
C16 C 0.8613(3) 0.1424(3) 0.4603(2) 0.0480(8) Uani 1 1 d . . . . .
H16 H 0.8960 0.1125 0.5165 0.058 Uiso 1 1 calc R U . . .
C21 C 0.7950(3) 0.3245(3) 0.5670(2) 0.0477(8) Uani 1 1 d . . . . .
H21A H 0.7115 0.3424 0.5536 0.072 Uiso 1 1 calc R U . . .
H21B H 0.8212 0.3768 0.5999 0.072 Uiso 1 1 calc R U . . .
H21C H 0.8006 0.2405 0.6047 0.072 Uiso 1 1 calc R U . . .
C24 C 0.7845(3) 0.2376(3) 0.1301(2) 0.0489(8) Uani 1 1 d . . . . .
H24A H 0.8649 0.2709 0.1277 0.073 Uiso 1 1 calc R U . . .
H24B H 0.7522 0.2730 0.0712 0.073 Uiso 1 1 calc R U . . .
H24C H 0.7896 0.1504 0.1435 0.073 Uiso 1 1 calc R U . . .
C22 C 1.0084(3) 0.3286(4) 0.4972(2) 0.0553(9) Uani 1 1 d . . . . .
H22A H 1.0193 0.2474 0.5383 0.083 Uiso 1 1 calc R U . . .
H22B H 1.0309 0.3873 0.5258 0.083 Uiso 1 1 calc R U . . .
H22C H 1.0593 0.3402 0.4399 0.083 Uiso 1 1 calc R U . . .
C45A C 0.8208(13) -0.0754(13) 0.6892(10) 0.054(3) Uani 0.458(15) 1 d . U P A 1
H45A H 0.8654 -0.0041 0.6477 0.064 Uiso 0.458(15) 1 calc R U P A 1
H45B H 0.7954 -0.1238 0.6521 0.064 Uiso 0.458(15) 1 calc R U P A 1
C17 C 0.8328(3) 0.0641(3) 0.4155(2) 0.0526(9) Uani 1 1 d . . . . .
H17 H 0.8479 -0.0191 0.4409 0.063 Uiso 1 1 calc R U . . .
C36 C 0.9624(4) 0.8388(3) 0.2601(2) 0.0555(9) Uani 1 1 d . . . . .
H36A H 0.9655 0.9247 0.2262 0.083 Uiso 1 1 calc R U . . .
H36B H 1.0378 0.8151 0.2882 0.083 Uiso 1 1 calc R U . . .
H36C H 0.8948 0.8221 0.3077 0.083 Uiso 1 1 calc R U . . .
C34 C 0.4082(3) 0.7509(3) 0.2170(2) 0.0501(8) Uani 1 1 d . . . . .
H34A H 0.4422 0.7460 0.2739 0.075 Uiso 1 1 calc R U . . .
H34B H 0.3354 0.7006 0.2308 0.075 Uiso 1 1 calc R U . . .
H34C H 0.3877 0.8342 0.1858 0.075 Uiso 1 1 calc R U . . .
C37 C 1.0545(3) 0.7823(3) 0.1241(3) 0.0553(9) Uani 1 1 d . . . . .
H37A H 1.0369 0.7433 0.0795 0.083 Uiso 1 1 calc R U . . .
H37B H 1.1249 0.7449 0.1544 0.083 Uiso 1 1 calc R U . . .
H37C H 1.0711 0.8677 0.0930 0.083 Uiso 1 1 calc R U . . .
O2 O 0.9003(4) -0.1474(4) 0.7561(3) 0.1134(13) Uani 1 1 d . . . . .
C38 C 0.5055(4) 0.8267(4) 0.4554(3) 0.0689(11) Uani 1 1 d . . . . .
H38A H 0.4186 0.8447 0.4608 0.083 Uiso 1 1 calc R U . . .
H38B H 0.5405 0.8730 0.3934 0.083 Uiso 1 1 calc R U . . .
C25 C 0.5771(4) 0.2088(4) 0.2136(3) 0.0722(12) Uani 1 1 d . . . . .
H25A H 0.5853 0.1216 0.2296 0.108 Uiso 1 1 calc R U . . .
H25B H 0.5419 0.2396 0.1554 0.108 Uiso 1 1 calc R U . . .
H25C H 0.5246 0.2283 0.2613 0.108 Uiso 1 1 calc R U . . .
C42 C 0.8450(4) -0.1412(3) 0.8473(3) 0.0596(9) Uani 1 1 d . . . . .
H42A H 0.8447 -0.2207 0.8946 0.071 Uiso 1 1 calc R U . . .
H42B H 0.8884 -0.0827 0.8672 0.071 Uiso 1 1 calc R U . . .
C41 C 0.6225(4) 0.6660(4) 0.5231(3) 0.0646(11) Uani 1 1 d . . . . .
H41A H 0.5950 0.6224 0.5875 0.078 Uiso 1 1 calc R U . A 1
H41B H 0.6770 0.6137 0.4986 0.078 Uiso 1 1 calc R U . A 1
C44 C 0.7270(5) -0.0415(5) 0.7298(4) 0.0908(16) Uani 1 1 d . . . . .
H44A H 0.6535 -0.0613 0.7064 0.109 Uiso 1 1 calc R U . A 1
H44B H 0.7302 0.0465 0.7171 0.109 Uiso 1 1 calc R U . A 1
C39 C 0.5662(5) 0.8598(4) 0.5246(4) 0.0866(16) Uani 1 1 d . . . . .
H39A H 0.5208 0.8342 0.5858 0.104 Uiso 1 1 calc R U . A 1
H39B H 0.5874 0.9461 0.5061 0.104 Uiso 1 1 calc R U . A 1
C43 C 0.7220(5) -0.1014(6) 0.8281(4) 0.111(2) Uani 1 1 d . . . . .
H43A H 0.6659 -0.1709 0.8466 0.134 Uiso 1 1 calc R U . . .
H43B H 0.6942 -0.0453 0.8617 0.134 Uiso 1 1 calc R U . . .
C40A C 0.6816(9) 0.7749(9) 0.5158(12) 0.076(4) Uani 0.458(15) 1 d . . P A 1
H40A H 0.7303 0.8071 0.4564 0.091 Uiso 0.458(15) 1 calc R U P A 1
H40B H 0.7335 0.7647 0.5657 0.091 Uiso 0.458(15) 1 calc R U P A 1
C40B C 0.6282(10) 0.7450(8) 0.5797(7) 0.063(3) Uani 0.542(15) 1 d . . P A 2
H40C H 0.7125 0.7616 0.5869 0.075 Uiso 0.542(15) 1 calc R U P A 2
H40D H 0.5844 0.7094 0.6407 0.075 Uiso 0.542(15) 1 calc R U P A 2
C45B C 0.8502(8) -0.0523(8) 0.6902(7) 0.038(2) Uani 0.542(15) 1 d . U P A 2
H45C H 0.8493 -0.0705 0.6322 0.045 Uiso 0.542(15) 1 calc R U P A 2
H45D H 0.8965 0.0229 0.6785 0.045 Uiso 0.542(15) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C11 1.365(3) . ?
N1 C13 1.392(3) . ?
N1 C14 1.458(3) . ?
N2 C11 1.364(3) . ?
N2 C12 1.383(3) . ?
N2 C26 1.455(3) . ?
O1 C41 1.428(4) . ?
O1 C38 1.434(4) . ?
C2 C3 1.348(3) . ?
C2 C1 1.425(3) . ?
C2 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 C9 1.436(3) . ?
C4 C3 1.438(3) . ?
C11 B1 1.590(3) . ?
C26 C31 1.396(4) . ?
C26 C27 1.405(4) . ?
C1 C10 1.456(3) . ?
C1 B1 1.485(4) . ?
C13 C12 1.332(4) . ?
C13 H13 0.9500 . ?
C9 C10 1.443(3) . ?
C9 C8 1.444(3) . ?
C10 C10 1.431(4) 2_765 ?
C12 H12 0.9500 . ?
C8 C7 1.403(3) . ?
C8 B1 1.516(4) 2_765 ?
C6 C7 1.380(4) . ?
C6 C5 1.391(4) . ?
C6 H10 0.9500 . ?
C14 C19 1.392(4) . ?
C14 C15 1.408(4) . ?
C5 H11 0.9500 . ?
C3 H4 0.9500 . ?
C7 H9 0.9500 . ?
C27 C28 1.396(4) . ?
C27 C32 1.518(4) . ?
C31 C30 1.403(4) . ?
C31 C35 1.507(4) . ?
C19 C18 1.401(4) . ?
C19 C23 1.521(4) . ?
C15 C16 1.395(4) . ?
C15 C20 1.516(4) . ?
C30 C29 1.365(4) . ?
C30 H30 0.9500 . ?
C33 C32 1.530(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 C34 1.538(4) . ?
C32 H32 1.0000 . ?
C20 C21 1.534(4) . ?
C20 C22 1.535(4) . ?
C20 H20 1.0000 . ?
C35 C36 1.519(4) . ?
C35 C37 1.534(4) . ?
C35 H35 1.0000 . ?
C18 C17 1.386(5) . ?
C18 H18 0.9500 . ?
C28 C29 1.374(5) . ?
C28 H28 0.9500 . ?
C23 C25 1.531(5) . ?
C23 C24 1.535(4) . ?
C23 H23 1.0000 . ?
C29 H29 0.9500 . ?
B1 C8 1.515(4) 2_765 ?
C16 C17 1.376(5) . ?
C16 H16 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C45A C44 1.290(15) . ?
C45A O2 1.477(14) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C17 H17 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O2 C45B 1.406(10) . ?
O2 C42 1.510(6) . ?
C38 C39 1.479(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C42 C43 1.470(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C41 C40A 1.419(11) . ?
C41 C40B 1.472(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C44 C43 1.462(7) . ?
C44 C45B 1.470(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C39 C40B 1.543(8) . ?
C39 C40A 1.635(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?

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
C11 N1 C13 110.1(2) . . ?
C11 N1 C14 129.3(2) . . ?
C13 N1 C14 120.6(2) . . ?
C11 N2 C12 110.5(2) . . ?
C11 N2 C26 127.4(2) . . ?
C12 N2 C26 122.1(2) . . ?
C41 O1 C38 106.9(3) . . ?
C3 C2 C1 123.7(2) . . ?
C3 C2 H3 118.2 . . ?
C1 C2 H3 118.2 . . ?
C5 C4 C9 120.5(2) . . ?
C5 C4 C3 120.3(2) . . ?
C9 C4 C3 119.1(2) . . ?
N2 C11 N1 104.7(2) . . ?
N2 C11 B1 127.9(2) . . ?
N1 C11 B1 127.4(2) . . ?
C31 C26 C27 122.6(2) . . ?
C31 C26 N2 120.0(2) . . ?
C27 C26 N2 117.3(2) . . ?
C2 C1 C10 118.0(2) . . ?
C2 C1 B1 121.8(2) . . ?
C10 C1 B1 120.0(2) . . ?
C12 C13 N1 107.3(2) . . ?
C12 C13 H13 126.4 . . ?
N1 C13 H13 126.4 . . ?
C4 C9 C10 120.1(2) . . ?
C4 C9 C8 117.9(2) . . ?
C10 C9 C8 122.0(2) . . ?
C10 C10 C9 121.6(3) 2_765 . ?
C10 C10 C1 119.6(3) 2_765 . ?
C9 C10 C1 118.8(2) . . ?
C13 C12 N2 107.5(2) . . ?
C13 C12 H12 126.3 . . ?
N2 C12 H12 126.3 . . ?
C7 C8 C9 118.4(2) . . ?
C7 C8 B1 124.2(2) . 2_765 ?
C9 C8 B1 117.3(2) . 2_765 ?
C7 C6 C5 119.3(2) . . ?
C7 C6 H10 120.3 . . ?
C5 C6 H10 120.3 . . ?
C19 C14 C15 122.9(2) . . ?
C19 C14 N1 119.8(2) . . ?
C15 C14 N1 116.9(2) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H11 119.5 . . ?
C4 C5 H11 119.5 . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H4 119.8 . . ?
C4 C3 H4 119.8 . . ?
C6 C7 C8 122.8(2) . . ?
C6 C7 H9 118.6 . . ?
C8 C7 H9 118.6 . . ?
C28 C27 C26 116.6(3) . . ?
C28 C27 C32 118.8(2) . . ?
C26 C27 C32 124.6(2) . . ?
C26 C31 C30 117.5(2) . . ?
C26 C31 C35 124.7(2) . . ?
C30 C31 C35 117.7(2) . . ?
C14 C19 C18 117.2(3) . . ?
C14 C19 C23 125.0(2) . . ?
C18 C19 C23 117.8(3) . . ?
C16 C15 C14 117.3(3) . . ?
C16 C15 C20 118.0(3) . . ?
C14 C15 C20 124.7(2) . . ?
C29 C30 C31 121.1(3) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C32 C33 111.4(2) . . ?
C27 C32 C34 111.2(2) . . ?
C33 C32 C34 109.0(2) . . ?
C27 C32 H32 108.4 . . ?
C33 C32 H32 108.4 . . ?
C34 C32 H32 108.4 . . ?
C15 C20 C21 111.4(3) . . ?
C15 C20 C22 111.4(3) . . ?
C21 C20 C22 109.9(2) . . ?
C15 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
C31 C35 C36 109.3(2) . . ?
C31 C35 C37 111.8(2) . . ?
C36 C35 C37 111.7(3) . . ?
C31 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C37 C35 H35 107.9 . . ?
C17 C18 C19 121.1(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C29 C28 C27 122.0(3) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C19 C23 C25 111.9(3) . . ?
C19 C23 C24 110.9(2) . . ?
C25 C23 C24 110.3(3) . . ?
C19 C23 H23 107.9 . . ?
C25 C23 H23 107.9 . . ?
C24 C23 H23 107.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C1 B1 C8 119.4(2) . 2_765 ?
C1 B1 C11 120.6(2) . . ?
C8 B1 C11 120.0(2) 2_765 . ?
C17 C16 C15 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C44 C45A O2 110.7(10) . . ?
C44 C45A H45A 109.5 . . ?
O2 C45A H45A 109.5 . . ?
C44 C45A H45B 109.5 . . ?
O2 C45A H45B 109.5 . . ?
H45A C45A H45B 108.1 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C45B O2 C42 105.8(5) . . ?
C45A O2 C42 105.2(6) . . ?
O1 C38 C39 108.0(3) . . ?
O1 C38 H38A 110.1 . . ?
C39 C38 H38A 110.1 . . ?
O1 C38 H38B 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C43 C42 O2 102.5(4) . . ?
C43 C42 H42A 111.3 . . ?
O2 C42 H42A 111.3 . . ?
C43 C42 H42B 111.3 . . ?
O2 C42 H42B 111.3 . . ?
H42A C42 H42B 109.2 . . ?
C40A C41 O1 105.3(5) . . ?
O1 C41 C40B 108.4(4) . . ?
C40A C41 H41A 110.7 . . ?
O1 C41 H41A 110.7 . . ?
C40A C41 H41B 110.7 . . ?
O1 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C45A C44 C43 110.1(7) . . ?
C43 C44 C45B 107.9(5) . . ?
C45A C44 H44A 109.6 . . ?
C43 C44 H44A 109.6 . . ?
C45A C44 H44B 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.2 . . ?
C38 C39 C40B 106.0(4) . . ?
C38 C39 C40A 92.5(6) . . ?
C38 C39 H39A 113.2 . . ?
C40A C39 H39A 113.2 . . ?
C38 C39 H39B 113.2 . . ?
C40A C39 H39B 113.2 . . ?
H39A C39 H39B 110.6 . . ?
C44 C43 C42 106.2(4) . . ?
C44 C43 H43A 110.5 . . ?
C42 C43 H43A 110.5 . . ?
C44 C43 H43B 110.5 . . ?
C42 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C41 C40A C39 100.8(6) . . ?
C41 C40A H40A 111.6 . . ?
C39 C40A H40A 111.6 . . ?
C41 C40A H40B 111.6 . . ?
C39 C40A H40B 111.6 . . ?
H40A C40A H40B 109.4 . . ?
C41 C40B C39 102.8(5) . . ?
C41 C40B H40C 111.2 . . ?
C39 C40B H40C 111.2 . . ?
C41 C40B H40D 111.2 . . ?
C39 C40B H40D 111.2 . . ?
H40C C40B H40D 109.1 . . ?
O2 C45B C44 104.8(6) . . ?
O2 C45B H45C 110.8 . . ?
C44 C45B H45C 110.8 . . ?
O2 C45B H45D 110.8 . . ?
C44 C45B H45D 110.8 . . ?
H45C C45B H45D 108.9 . . ?

_refine_diff_density_max         0.583
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.068

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

data_su3
_database_code_depnum_ccdc_archive 'CCDC 2413204'
loop_
_audit_author_name
_audit_author_address
'Bochao Su'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-12-27 deposited with the CCDC.	2025-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H86 B2 Cl4 F12 N4 Sb2'
_chemical_formula_weight         1690.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   12.4457(7)
_cell_length_b                   27.8277(17)
_cell_length_c                   13.0240(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.719(2)
_cell_angle_gamma                90
_cell_volume                     4488.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9863
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.88

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             1716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.784
_shelx_estimated_absorpt_T_min   0.573
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54885
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.148
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9776
_reflns_number_gt                7914
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+24.7673P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9776
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_ref         0.1819
_refine_ls_wR_factor_gt          0.1734
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_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
Sb1 Sb 0.34910(3) 0.16579(2) 0.73913(3) 0.03904(15) Uani 1 1 d . . . . .
Cl1 Cl 0.7167(3) 0.20522(14) 0.4875(3) 0.1337(14) Uani 1 1 d . . . . .
Cl2 Cl 0.6525(3) 0.11164(12) 0.4078(2) 0.1132(11) Uani 1 1 d . . . . .
F3 F 0.2439(3) 0.16953(15) 0.8317(3) 0.0513(10) Uani 1 1 d . . . . .
F4 F 0.4262(3) 0.12114(17) 0.8237(3) 0.0640(12) Uani 1 1 d . . . . .
F1 F 0.4540(3) 0.16298(17) 0.6453(3) 0.0632(12) Uani 1 1 d . . . . .
F2 F 0.2739(3) 0.20940(17) 0.6507(3) 0.0642(12) Uani 1 1 d . . . . .
F5 F 0.4272(4) 0.21536(18) 0.8074(3) 0.0728(14) Uani 1 1 d . . . . .
F6 F 0.2728(3) 0.11505(15) 0.6691(3) 0.0531(10) Uani 1 1 d . . . . .
N1 N 0.4394(3) 0.32081(13) 0.5526(3) 0.0168(8) Uani 1 1 d . . . . .
C11 C 0.5001(3) 0.35612(16) 0.6009(3) 0.0155(9) Uani 1 1 d . . . . .
N2 N 0.5679(3) 0.33357(13) 0.6737(3) 0.0180(8) Uani 1 1 d . . . . .
C17 C 0.1915(5) 0.3364(3) 0.3105(5) 0.0450(15) Uani 1 1 d . . . . .
H1 H 0.1367 0.3407 0.2551 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1781(4) 0.3542(2) 0.4065(5) 0.0382(14) Uani 1 1 d . . . . .
H6 H 0.1126 0.3701 0.4170 0.046 Uiso 1 1 calc R U . . .
C15 C 0.2576(4) 0.34968(18) 0.4892(4) 0.0269(11) Uani 1 1 d . . . . .
C14 C 0.3539(4) 0.32670(16) 0.4681(4) 0.0198(10) Uani 1 1 d . . . . .
B1 B 0.4929(4) 0.41263(18) 0.5787(4) 0.0169(10) Uani 1 1 d . . . . .
C1 C 0.4585(4) 0.44721(17) 0.6594(4) 0.0195(9) Uani 1 1 d . . . . .
C2 C 0.4261(4) 0.43149(18) 0.7534(4) 0.0255(11) Uani 1 1 d . . . . .
H36 H 0.4312 0.3983 0.7701 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3864(5) 0.4633(2) 0.8237(4) 0.0359(14) Uani 1 1 d . . . . .
H37 H 0.3623 0.4514 0.8858 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3823(5) 0.51124(19) 0.8034(4) 0.0319(13) Uani 1 1 d . . . . .
H2 H 0.3559 0.5327 0.8517 0.038 Uiso 1 1 calc R U . . .
C22 C 0.1796(6) 0.4137(3) 0.5978(7) 0.066(2) Uani 1 1 d . . . . .
H41 H 0.2248 0.4373 0.5664 0.099 Uiso 1 1 calc R U . . .
H4 H 0.1717 0.4231 0.6692 0.099 Uiso 1 1 calc R U . . .
H3 H 0.1083 0.4125 0.5585 0.099 Uiso 1 1 calc R U . . .
C20 C 0.2326(5) 0.3644(2) 0.5966(5) 0.0371(14) Uani 1 1 d . . . . .
H38 H 0.3024 0.3658 0.6418 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1624(6) 0.3244(3) 0.6390(7) 0.065(2) Uani 1 1 d . . . . .
H5 H 0.1498 0.3320 0.7103 0.097 Uiso 1 1 calc R U . . .
H40 H 0.1999 0.2935 0.6370 0.097 Uiso 1 1 calc R U . . .
H39 H 0.0930 0.3225 0.5964 0.097 Uiso 1 1 calc R U . . .
C12 C 0.4672(4) 0.27738(17) 0.5969(4) 0.0213(10) Uani 1 1 d . . . . .
H7 H 0.4347 0.2473 0.5786 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5487(4) 0.28501(17) 0.6709(4) 0.0217(10) Uani 1 1 d . . . . .
H8 H 0.5859 0.2613 0.7131 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4173(4) 0.52947(18) 0.7100(4) 0.0244(10) Uani 1 1 d . . . . .
C6 C 0.4539(4) 0.49726(16) 0.6359(3) 0.0172(9) Uani 1 1 d . . . . .
C10 C 0.5197(4) 0.43361(16) 0.4754(3) 0.0169(9) Uani 1 1 d . . . . .
C7 C 0.5161(3) 0.48381(16) 0.4596(3) 0.0149(9) Uani 1 1 d . . . . .
C9 C 0.5533(4) 0.40282(16) 0.3974(3) 0.0175(9) Uani 1 1 d . . . . .
H10 H 0.5539 0.3691 0.4083 0.021 Uiso 1 1 calc R U . . .
C8 C 0.5845(4) 0.42055(18) 0.3075(4) 0.0230(10) Uani 1 1 d . . . . .
H9 H 0.6073 0.3993 0.2569 0.028 Uiso 1 1 calc R U . . .
C26 C 0.6527(4) 0.35576(17) 0.7428(3) 0.0190(9) Uani 1 1 d . . . . .
C27 C 0.6429(4) 0.35453(18) 0.8497(4) 0.0250(11) Uani 1 1 d . . . . .
C28 C 0.7259(5) 0.3751(2) 0.9142(4) 0.0341(13) Uani 1 1 d . . . . .
H11 H 0.7214 0.3753 0.9866 0.041 Uiso 1 1 calc R U . . .
C29 C 0.8141(5) 0.3951(2) 0.8757(4) 0.0382(14) Uani 1 1 d . . . . .
H12 H 0.8694 0.4093 0.9215 0.046 Uiso 1 1 calc R U . . .
C30 C 0.8232(4) 0.3949(2) 0.7709(4) 0.0345(13) Uani 1 1 d . . . . .
H13 H 0.8852 0.4086 0.7454 0.041 Uiso 1 1 calc R U . . .
C31 C 0.7424(4) 0.37459(18) 0.7016(4) 0.0236(10) Uani 1 1 d . . . . .
C35 C 0.7645(4) 0.3693(2) 0.5885(4) 0.0258(11) Uani 1 1 d . . . . .
H18 H 0.6944 0.3612 0.5480 0.031 Uiso 1 1 calc R U . . .
C36 C 0.8403(6) 0.3266(3) 0.5799(5) 0.0517(19) Uani 1 1 d . . . . .
H19 H 0.8529 0.3219 0.5075 0.078 Uiso 1 1 calc R U . . .
H20 H 0.8074 0.2976 0.6058 0.078 Uiso 1 1 calc R U . . .
H14 H 0.9092 0.3329 0.6210 0.078 Uiso 1 1 calc R U . . .
C37 C 0.8060(6) 0.4155(3) 0.5435(5) 0.0484(17) Uani 1 1 d . . . . .
H16 H 0.7570 0.4420 0.5556 0.073 Uiso 1 1 calc R U . . .
H15 H 0.8093 0.4114 0.4691 0.073 Uiso 1 1 calc R U . . .
H17 H 0.8783 0.4227 0.5768 0.073 Uiso 1 1 calc R U . . .
C32 C 0.5506(5) 0.3301(2) 0.8981(4) 0.0309(12) Uani 1 1 d . . . . .
H26 H 0.4905 0.3241 0.8427 0.037 Uiso 1 1 calc R U . . .
C33 C 0.5072(5) 0.3614(3) 0.9822(4) 0.0431(15) Uani 1 1 d . . . . .
H27 H 0.4913 0.3937 0.9549 0.065 Uiso 1 1 calc R U . . .
H21 H 0.5616 0.3634 1.0419 0.065 Uiso 1 1 calc R U . . .
H22 H 0.4411 0.3470 1.0035 0.065 Uiso 1 1 calc R U . . .
C34 C 0.5891(6) 0.2816(2) 0.9441(5) 0.0418(15) Uani 1 1 d . . . . .
H24 H 0.6179 0.2621 0.8906 0.063 Uiso 1 1 calc R U . . .
H25 H 0.5282 0.2648 0.9703 0.063 Uiso 1 1 calc R U . . .
H23 H 0.6457 0.2870 1.0008 0.063 Uiso 1 1 calc R U . . .
C19 C 0.3692(4) 0.30642(18) 0.3729(4) 0.0231(10) Uani 1 1 d . . . . .
C23 C 0.4662(4) 0.27659(19) 0.3513(4) 0.0261(11) Uani 1 1 d . . . . .
H28 H 0.5261 0.2830 0.4066 0.031 Uiso 1 1 calc R U . . .
C25 C 0.4364(5) 0.22306(19) 0.3546(5) 0.0361(13) Uani 1 1 d . . . . .
H31 H 0.4136 0.2152 0.4225 0.054 Uiso 1 1 calc R U . . .
H30 H 0.4994 0.2036 0.3423 0.054 Uiso 1 1 calc R U . . .
H29 H 0.3773 0.2163 0.3012 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5060(5) 0.2884(2) 0.2470(4) 0.0390(14) Uani 1 1 d . . . . .
H32 H 0.5165 0.3231 0.2416 0.058 Uiso 1 1 calc R U . . .
H34 H 0.4524 0.2777 0.1915 0.058 Uiso 1 1 calc R U . . .
H33 H 0.5746 0.2719 0.2409 0.058 Uiso 1 1 calc R U . . .
C18 C 0.2849(5) 0.3122(2) 0.2949(4) 0.0345(13) Uani 1 1 d . . . . .
H35 H 0.2922 0.2990 0.2287 0.041 Uiso 1 1 calc R U . . .
C38 C 0.6658(10) 0.1507(5) 0.5101(7) 0.107(4) Uani 1 1 d . . . . .
H44A H 0.5938 0.1552 0.5348 0.128 Uiso 1 1 calc R U . . .
H44B H 0.7128 0.1355 0.5668 0.128 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
Sb1 F2 1.860(4) . ?
Sb1 F4 1.862(4) . ?
Sb1 F5 1.862(4) . ?
Sb1 F3 1.869(4) . ?
Sb1 F1 1.877(4) . ?
Sb1 F6 1.885(4) . ?
Cl1 C38 1.681(14) . ?
Cl2 C38 1.716(11) . ?
N1 C11 1.356(6) . ?
N1 C12 1.369(6) . ?
N1 C14 1.462(6) . ?
C11 N2 1.358(6) . ?
C11 B1 1.600(7) . ?
N2 C13 1.372(6) . ?
N2 C26 1.455(6) . ?
C17 C16 1.370(9) . ?
C17 C18 1.374(9) . ?
C17 H1 0.9500 . ?
C16 C15 1.393(8) . ?
C16 H6 0.9500 . ?
C15 C14 1.409(7) . ?
C15 C20 1.519(8) . ?
C14 C19 1.393(7) . ?
B1 C1 1.518(7) . ?
B1 C10 1.533(7) . ?
C1 C2 1.397(7) . ?
C1 C6 1.426(6) . ?
C2 C3 1.399(7) . ?
C2 H36 0.9500 . ?
C3 C4 1.359(8) . ?
C3 H37 0.9500 . ?
C4 C5 1.425(7) . ?
C4 H2 0.9500 . ?
C22 C20 1.525(9) . ?
C22 H41 0.9800 . ?
C22 H4 0.9800 . ?
C22 H3 0.9800 . ?
C20 C21 1.549(9) . ?
C20 H38 1.0000 . ?
C21 H5 0.9800 . ?
C21 H40 0.9800 . ?
C21 H39 0.9800 . ?
C12 C13 1.345(7) . ?
C12 H7 0.9500 . ?
C13 H8 0.9500 . ?
C5 C8 1.410(7) 3_666 ?
C5 C6 1.425(6) . ?
C6 C7 1.433(6) 3_666 ?
C10 C7 1.412(6) . ?
C10 C9 1.423(6) . ?
C7 C6 1.433(6) 3_666 ?
C7 C7 1.472(8) 3_666 ?
C9 C8 1.362(6) . ?
C9 H10 0.9500 . ?
C8 C5 1.409(7) 3_666 ?
C8 H9 0.9500 . ?
C26 C31 1.388(7) . ?
C26 C27 1.410(7) . ?
C27 C28 1.388(8) . ?
C27 C32 1.524(7) . ?
C28 C29 1.370(8) . ?
C28 H11 0.9500 . ?
C29 C30 1.381(8) . ?
C29 H12 0.9500 . ?
C30 C31 1.401(7) . ?
C30 H13 0.9500 . ?
C31 C35 1.532(7) . ?
C35 C37 1.524(8) . ?
C35 C36 1.528(8) . ?
C35 H18 1.0000 . ?
C36 H19 0.9800 . ?
C36 H20 0.9800 . ?
C36 H14 0.9800 . ?
C37 H16 0.9800 . ?
C37 H15 0.9800 . ?
C37 H17 0.9800 . ?
C32 C34 1.532(8) . ?
C32 C33 1.540(8) . ?
C32 H26 1.0000 . ?
C33 H27 0.9800 . ?
C33 H21 0.9800 . ?
C33 H22 0.9800 . ?
C34 H24 0.9800 . ?
C34 H25 0.9800 . ?
C34 H23 0.9800 . ?
C19 C18 1.395(7) . ?
C19 C23 1.515(7) . ?
C23 C24 1.527(7) . ?
C23 C25 1.537(7) . ?
C23 H28 1.0000 . ?
C25 H31 0.9800 . ?
C25 H30 0.9800 . ?
C25 H29 0.9800 . ?
C24 H32 0.9800 . ?
C24 H34 0.9800 . ?
C24 H33 0.9800 . ?
C18 H35 0.9500 . ?
C38 H44A 0.9900 . ?
C38 H44B 0.9900 . ?

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
F2 Sb1 F4 178.0(2) . . ?
F2 Sb1 F5 91.1(2) . . ?
F4 Sb1 F5 89.9(2) . . ?
F2 Sb1 F3 91.22(19) . . ?
F4 Sb1 F3 90.48(18) . . ?
F5 Sb1 F3 90.93(19) . . ?
F2 Sb1 F1 87.95(19) . . ?
F4 Sb1 F1 90.36(19) . . ?
F5 Sb1 F1 88.7(2) . . ?
F3 Sb1 F1 179.1(2) . . ?
F2 Sb1 F6 89.49(19) . . ?
F4 Sb1 F6 89.5(2) . . ?
F5 Sb1 F6 178.8(2) . . ?
F3 Sb1 F6 90.14(17) . . ?
F1 Sb1 F6 90.20(19) . . ?
C11 N1 C12 109.8(4) . . ?
C11 N1 C14 126.8(4) . . ?
C12 N1 C14 123.4(4) . . ?
N1 C11 N2 105.6(4) . . ?
N1 C11 B1 127.5(4) . . ?
N2 C11 B1 126.9(4) . . ?
C11 N2 C13 110.0(4) . . ?
C11 N2 C26 126.7(4) . . ?
C13 N2 C26 123.3(4) . . ?
C16 C17 C18 119.5(6) . . ?
C16 C17 H1 120.2 . . ?
C18 C17 H1 120.2 . . ?
C17 C16 C15 122.1(5) . . ?
C17 C16 H6 119.0 . . ?
C15 C16 H6 119.0 . . ?
C16 C15 C14 116.2(5) . . ?
C16 C15 C20 119.5(5) . . ?
C14 C15 C20 123.9(5) . . ?
C19 C14 C15 123.5(5) . . ?
C19 C14 N1 118.1(4) . . ?
C15 C14 N1 118.3(4) . . ?
C1 B1 C10 117.9(4) . . ?
C1 B1 C11 120.8(4) . . ?
C10 B1 C11 121.3(4) . . ?
C2 C1 C6 119.0(4) . . ?
C2 C1 B1 122.3(4) . . ?
C6 C1 B1 118.6(4) . . ?
C1 C2 C3 121.8(5) . . ?
C1 C2 H36 119.1 . . ?
C3 C2 H36 119.1 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H37 119.9 . . ?
C2 C3 H37 119.9 . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 H2 119.8 . . ?
C5 C4 H2 119.8 . . ?
C20 C22 H41 109.5 . . ?
C20 C22 H4 109.5 . . ?
H41 C22 H4 109.5 . . ?
C20 C22 H3 109.5 . . ?
H41 C22 H3 109.5 . . ?
H4 C22 H3 109.5 . . ?
C15 C20 C22 112.3(6) . . ?
C15 C20 C21 108.0(5) . . ?
C22 C20 C21 112.5(6) . . ?
C15 C20 H38 107.9 . . ?
C22 C20 H38 107.9 . . ?
C21 C20 H38 107.9 . . ?
C20 C21 H5 109.5 . . ?
C20 C21 H40 109.5 . . ?
H5 C21 H40 109.5 . . ?
C20 C21 H39 109.5 . . ?
H5 C21 H39 109.5 . . ?
H40 C21 H39 109.5 . . ?
C13 C12 N1 107.7(4) . . ?
C13 C12 H7 126.2 . . ?
N1 C12 H7 126.2 . . ?
C12 C13 N2 107.0(4) . . ?
C12 C13 H8 126.5 . . ?
N2 C13 H8 126.5 . . ?
C8 C5 C4 119.3(4) 3_666 . ?
C8 C5 C6 120.8(4) 3_666 . ?
C4 C5 C6 120.0(4) . . ?
C5 C6 C1 118.5(4) . . ?
C5 C6 C7 119.0(4) . 3_666 ?
C1 C6 C7 122.5(4) . 3_666 ?
C7 C10 C9 119.9(4) . . ?
C7 C10 B1 119.9(4) . . ?
C9 C10 B1 120.1(4) . . ?
C10 C7 C6 118.9(4) . 3_666 ?
C10 C7 C7 120.5(5) . 3_666 ?
C6 C7 C7 120.6(5) 3_666 3_666 ?
C8 C9 C10 121.6(4) . . ?
C8 C9 H10 119.2 . . ?
C10 C9 H10 119.2 . . ?
C9 C8 C5 119.7(4) . 3_666 ?
C9 C8 H9 120.1 . . ?
C5 C8 H9 120.1 3_666 . ?
C31 C26 C27 122.9(5) . . ?
C31 C26 N2 118.9(4) . . ?
C27 C26 N2 118.1(4) . . ?
C28 C27 C26 117.0(5) . . ?
C28 C27 C32 118.7(5) . . ?
C26 C27 C32 124.2(5) . . ?
C29 C28 C27 121.4(5) . . ?
C29 C28 H11 119.3 . . ?
C27 C28 H11 119.3 . . ?
C28 C29 C30 120.5(5) . . ?
C28 C29 H12 119.8 . . ?
C30 C29 H12 119.8 . . ?
C29 C30 C31 120.9(5) . . ?
C29 C30 H13 119.5 . . ?
C31 C30 H13 119.5 . . ?
C26 C31 C30 117.1(5) . . ?
C26 C31 C35 124.3(5) . . ?
C30 C31 C35 118.1(5) . . ?
C37 C35 C36 113.1(5) . . ?
C37 C35 C31 112.9(5) . . ?
C36 C35 C31 108.5(4) . . ?
C37 C35 H18 107.4 . . ?
C36 C35 H18 107.4 . . ?
C31 C35 H18 107.4 . . ?
C35 C36 H19 109.5 . . ?
C35 C36 H20 109.5 . . ?
H19 C36 H20 109.5 . . ?
C35 C36 H14 109.5 . . ?
H19 C36 H14 109.5 . . ?
H20 C36 H14 109.5 . . ?
C35 C37 H16 109.5 . . ?
C35 C37 H15 109.5 . . ?
H16 C37 H15 109.5 . . ?
C35 C37 H17 109.5 . . ?
H16 C37 H17 109.5 . . ?
H15 C37 H17 109.5 . . ?
C27 C32 C34 109.6(5) . . ?
C27 C32 C33 111.9(5) . . ?
C34 C32 C33 109.7(5) . . ?
C27 C32 H26 108.5 . . ?
C34 C32 H26 108.5 . . ?
C33 C32 H26 108.5 . . ?
C32 C33 H27 109.5 . . ?
C32 C33 H21 109.5 . . ?
H27 C33 H21 109.5 . . ?
C32 C33 H22 109.5 . . ?
H27 C33 H22 109.5 . . ?
H21 C33 H22 109.5 . . ?
C32 C34 H24 109.5 . . ?
C32 C34 H25 109.5 . . ?
H24 C34 H25 109.5 . . ?
C32 C34 H23 109.5 . . ?
H24 C34 H23 109.5 . . ?
H25 C34 H23 109.5 . . ?
C14 C19 C18 116.2(5) . . ?
C14 C19 C23 124.7(4) . . ?
C18 C19 C23 118.9(5) . . ?
C19 C23 C24 112.5(5) . . ?
C19 C23 C25 109.1(4) . . ?
C24 C23 C25 109.5(4) . . ?
C19 C23 H28 108.6 . . ?
C24 C23 H28 108.6 . . ?
C25 C23 H28 108.6 . . ?
C23 C25 H31 109.5 . . ?
C23 C25 H30 109.5 . . ?
H31 C25 H30 109.5 . . ?
C23 C25 H29 109.5 . . ?
H31 C25 H29 109.5 . . ?
H30 C25 H29 109.5 . . ?
C23 C24 H32 109.5 . . ?
C23 C24 H34 109.5 . . ?
H32 C24 H34 109.5 . . ?
C23 C24 H33 109.5 . . ?
H32 C24 H33 109.5 . . ?
H34 C24 H33 109.5 . . ?
C17 C18 C19 122.3(6) . . ?
C17 C18 H35 118.8 . . ?
C19 C18 H35 118.8 . . ?
Cl1 C38 Cl2 116.4(7) . . ?
Cl1 C38 H44A 108.2 . . ?
Cl2 C38 H44A 108.2 . . ?
Cl1 C38 H44B 108.2 . . ?
Cl2 C38 H44B 108.2 . . ?
H44A C38 H44B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C11 N2 1.8(5) . . . . ?
C14 N1 C11 N2 179.7(4) . . . . ?
C12 N1 C11 B1 -177.4(4) . . . . ?
C14 N1 C11 B1 0.5(7) . . . . ?
N1 C11 N2 C13 -0.5(5) . . . . ?
B1 C11 N2 C13 178.7(4) . . . . ?
N1 C11 N2 C26 176.9(4) . . . . ?
B1 C11 N2 C26 -3.9(7) . . . . ?
C18 C17 C16 C15 1.6(10) . . . . ?
C17 C16 C15 C14 1.4(9) . . . . ?
C17 C16 C15 C20 -172.2(6) . . . . ?
C16 C15 C14 C19 -4.1(8) . . . . ?
C20 C15 C14 C19 169.2(5) . . . . ?
C16 C15 C14 N1 -179.6(5) . . . . ?
C20 C15 C14 N1 -6.3(7) . . . . ?
C11 N1 C14 C19 115.7(5) . . . . ?
C12 N1 C14 C19 -66.6(6) . . . . ?
C11 N1 C14 C15 -68.5(6) . . . . ?
C12 N1 C14 C15 109.2(5) . . . . ?
N1 C11 B1 C1 114.9(5) . . . . ?
N2 C11 B1 C1 -64.2(6) . . . . ?
N1 C11 B1 C10 -64.7(6) . . . . ?
N2 C11 B1 C10 116.2(5) . . . . ?
C10 B1 C1 C2 176.0(5) . . . . ?
C11 B1 C1 C2 -3.6(7) . . . . ?
C10 B1 C1 C6 -0.7(7) . . . . ?
C11 B1 C1 C6 179.7(4) . . . . ?
C6 C1 C2 C3 1.9(8) . . . . ?
B1 C1 C2 C3 -174.8(5) . . . . ?
C1 C2 C3 C4 -2.5(10) . . . . ?
C2 C3 C4 C5 0.6(10) . . . . ?
C16 C15 C20 C22 -48.4(8) . . . . ?
C14 C15 C20 C22 138.6(6) . . . . ?
C16 C15 C20 C21 76.4(7) . . . . ?
C14 C15 C20 C21 -96.7(7) . . . . ?
C11 N1 C12 C13 -2.4(5) . . . . ?
C14 N1 C12 C13 179.5(4) . . . . ?
N1 C12 C13 N2 2.0(5) . . . . ?
C11 N2 C13 C12 -0.9(5) . . . . ?
C26 N2 C13 C12 -178.5(4) . . . . ?
C3 C4 C5 C8 -177.9(6) . . . 3_666 ?
C3 C4 C5 C6 1.9(9) . . . . ?
C8 C5 C6 C1 177.3(5) 3_666 . . . ?
C4 C5 C6 C1 -2.5(7) . . . . ?
C8 C5 C6 C7 -3.2(7) 3_666 . . 3_666 ?
C4 C5 C6 C7 177.1(5) . . . 3_666 ?
C2 C1 C6 C5 0.6(7) . . . . ?
B1 C1 C6 C5 177.4(4) . . . . ?
C2 C1 C6 C7 -178.9(5) . . . 3_666 ?
B1 C1 C6 C7 -2.1(7) . . . 3_666 ?
C1 B1 C10 C7 2.6(6) . . . . ?
C11 B1 C10 C7 -177.8(4) . . . . ?
C1 B1 C10 C9 179.4(4) . . . . ?
C11 B1 C10 C9 -0.9(7) . . . . ?
C9 C10 C7 C6 0.4(7) . . . 3_666 ?
B1 C10 C7 C6 177.3(4) . . . 3_666 ?
C9 C10 C7 C7 -178.7(5) . . . 3_666 ?
B1 C10 C7 C7 -1.8(8) . . . 3_666 ?
C7 C10 C9 C8 1.2(7) . . . . ?
B1 C10 C9 C8 -175.6(5) . . . . ?
C10 C9 C8 C5 -0.7(8) . . . 3_666 ?
C11 N2 C26 C31 -67.8(6) . . . . ?
C13 N2 C26 C31 109.3(5) . . . . ?
C11 N2 C26 C27 115.9(5) . . . . ?
C13 N2 C26 C27 -67.0(6) . . . . ?
C31 C26 C27 C28 2.6(8) . . . . ?
N2 C26 C27 C28 178.8(4) . . . . ?
C31 C26 C27 C32 -174.2(5) . . . . ?
N2 C26 C27 C32 1.9(7) . . . . ?
C26 C27 C28 C29 -0.8(8) . . . . ?
C32 C27 C28 C29 176.2(5) . . . . ?
C27 C28 C29 C30 -0.7(10) . . . . ?
C28 C29 C30 C31 0.6(10) . . . . ?
C27 C26 C31 C30 -2.7(7) . . . . ?
N2 C26 C31 C30 -178.8(4) . . . . ?
C27 C26 C31 C35 169.6(5) . . . . ?
N2 C26 C31 C35 -6.5(7) . . . . ?
C29 C30 C31 C26 1.1(8) . . . . ?
C29 C30 C31 C35 -171.8(5) . . . . ?
C26 C31 C35 C37 137.9(5) . . . . ?
C30 C31 C35 C37 -49.9(7) . . . . ?
C26 C31 C35 C36 -96.0(6) . . . . ?
C30 C31 C35 C36 76.3(6) . . . . ?
C28 C27 C32 C34 -74.6(6) . . . . ?
C26 C27 C32 C34 102.2(6) . . . . ?
C28 C27 C32 C33 47.4(7) . . . . ?
C26 C27 C32 C33 -135.8(5) . . . . ?
C15 C14 C19 C18 3.5(7) . . . . ?
N1 C14 C19 C18 179.0(4) . . . . ?
C15 C14 C19 C23 -172.6(5) . . . . ?
N1 C14 C19 C23 2.9(7) . . . . ?
C14 C19 C23 C24 -138.9(5) . . . . ?
C18 C19 C23 C24 45.1(7) . . . . ?
C14 C19 C23 C25 99.4(6) . . . . ?
C18 C19 C23 C25 -76.6(6) . . . . ?
C16 C17 C18 C19 -2.2(10) . . . . ?
C14 C19 C18 C17 -0.3(8) . . . . ?
C23 C19 C18 C17 176.1(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H7 F1 0.95 2.50 3.253(6) 135.7 .
C12 H7 F2 0.95 2.52 3.193(6) 127.5 .
C38 H44A F1 0.99 2.37 3.329(12) 161.8 .

_refine_diff_density_max         2.521
_refine_diff_density_min         -1.874
_refine_diff_density_rms         0.123



####################################################################### 
# 
# 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_su4
_database_code_depnum_ccdc_archive 'CCDC 2413202'
loop_
_audit_author_name
_audit_author_address
'Bochao Su'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-12-27 deposited with the CCDC.	2025-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H80 B2 F16 N2 Sb2'
_chemical_formula_weight         1542.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   11.1837(11)
_cell_length_b                   32.500(3)
_cell_length_c                   21.1355(19)
_cell_angle_alpha                90
_cell_angle_beta                 92.894(3)
_cell_angle_gamma                90
_cell_volume                     7672.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.29

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             3128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.782
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60352
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.928
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             17553
_reflns_number_gt                13519
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²+18.7355P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17553
_refine_ls_number_parameters     863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1694
_refine_ls_wR_factor_gt          0.1579
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_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
Sb2 Sb 0.99295(3) 0.16546(2) 0.79953(2) 0.03644(9) Uani 1 1 d . . . . .
Sb1 Sb 0.12853(3) 0.50954(2) 0.79319(2) 0.06604(14) Uani 1 1 d . . . . .
N1 N 0.5762(3) 0.47087(9) 0.67713(15) 0.0295(7) Uani 1 1 d . . . . .
F7 F 1.0636(4) 0.19705(11) 0.73816(17) 0.0777(10) Uani 1 1 d . . . . .
F8 F 0.9078(4) 0.21036(11) 0.82656(17) 0.0810(11) Uani 1 1 d . . . . .
F9 F 0.9267(4) 0.13391(11) 0.86261(18) 0.0841(12) Uani 1 1 d . . . . .
F11 F 1.1176(3) 0.18022(13) 0.85746(18) 0.0813(11) Uani 1 1 d . . . . .
N2 N 0.4692(3) 0.21011(9) 0.63177(15) 0.0296(7) Uani 1 1 d . . . . .
F10 F 1.0811(4) 0.12042(10) 0.77436(19) 0.0804(11) Uani 1 1 d . . . . .
C26 C 0.6056(3) 0.45802(11) 0.73408(18) 0.0284(8) Uani 1 1 d . . . . .
C22 C 0.4796(3) 0.21384(11) 0.69275(18) 0.0283(8) Uani 1 1 d . . . . .
C8 C 0.5069(3) 0.34324(11) 0.76247(16) 0.0258(7) Uani 1 1 d . . . . .
C55 C 0.5261(4) 0.26029(12) 0.54911(18) 0.0346(9) Uani 1 1 d . . . . .
C9 C 0.4033(3) 0.32041(11) 0.77870(17) 0.0267(7) Uani 1 1 d . . . . .
C6 C 0.7268(3) 0.34248(11) 0.74457(17) 0.0260(7) Uani 1 1 d . . . . .
F16 F 1.6573(4) 0.13277(14) 0.9855(3) 0.1075(16) Uani 1 1 d . . . . .
C16 C 0.6110(3) 0.27923(11) 0.72997(17) 0.0286(8) Uani 1 1 d . . . . .
C7 C 0.6145(3) 0.32153(11) 0.74411(16) 0.0264(7) Uani 1 1 d . . . . .
F12 F 0.8707(3) 0.15121(19) 0.74172(19) 0.1116(17) Uani 1 1 d . . . . .
C17 C 0.3903(3) 0.27756(11) 0.76518(17) 0.0291(8) Uani 1 1 d . . . . .
C1 C 0.7359(3) 0.38654(11) 0.75048(18) 0.0302(8) Uani 1 1 d . . . . .
C15 C 0.7187(4) 0.25784(12) 0.72045(18) 0.0328(8) Uani 1 1 d . . . . .
H00M H 0.7152 0.2296 0.7090 0.039 Uiso 1 1 calc R U . . .
C5 C 0.8333(3) 0.31934(12) 0.73942(18) 0.0306(8) Uani 1 1 d . . . . .
C10 C 0.3103(3) 0.34118(12) 0.80961(18) 0.0306(8) Uani 1 1 d . . . . .
C14 C 0.8272(3) 0.27666(12) 0.72728(19) 0.0318(8) Uani 1 1 d . . . . .
H00P H 0.8986 0.2611 0.7239 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5058(3) 0.38621(11) 0.76740(17) 0.0285(8) Uani 1 1 d . . . . .
C18 C 0.2904(4) 0.25750(13) 0.78682(19) 0.0351(9) Uani 1 1 d . . . . .
H00R H 0.2798 0.2292 0.7770 0.042 Uiso 1 1 calc R U . . .
F15 F 1.4847(4) 0.18819(13) 0.9864(2) 0.0951(13) Uani 1 1 d . . . . .
C43 C 0.4921(4) 0.17156(12) 0.7249(2) 0.0365(9) Uani 1 1 d . . . . .
C31 C 0.5636(4) 0.44535(12) 0.61949(18) 0.0326(8) Uani 1 1 d . . . . .
C19 C 0.2054(4) 0.27698(13) 0.8221(2) 0.0379(9) Uani 1 1 d . . . . .
H00V H 0.1418 0.2617 0.8387 0.046 Uiso 1 1 calc R U . . .
C25 C 0.6213(4) 0.49383(12) 0.7802(2) 0.0357(9) Uani 1 1 d . . . . .
C51 C 0.3160(4) 0.25500(12) 0.57830(19) 0.0358(9) Uani 1 1 d . . . . .
C50 C 0.4368(4) 0.24333(12) 0.58629(17) 0.0321(8) Uani 1 1 d . . . . .
C12 C 0.4046(4) 0.40610(12) 0.79161(19) 0.0333(8) Uani 1 1 d . . . . .
H00Z H 0.4009 0.4353 0.7914 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5607(4) 0.51825(12) 0.6728(2) 0.0379(9) Uani 1 1 d . . . . .
C56 C 0.2149(4) 0.24169(13) 0.6190(2) 0.0372(9) Uani 1 1 d . . . . .
H56 H 0.2480 0.2229 0.6530 0.045 Uiso 1 1 calc R U . . .
C36 C 0.4494(4) 0.43147(13) 0.5984(2) 0.0373(9) Uani 1 1 d . . . . .
C2 C 0.8481(4) 0.40418(12) 0.7570(2) 0.0358(9) Uani 1 1 d . . . . .
H013 H 0.8543 0.4332 0.7610 0.043 Uiso 1 1 calc R U . . .
C49 C 0.3709(4) 0.15805(13) 0.7490(2) 0.0450(11) Uani 1 1 d . . . . .
H01A H 0.3557 0.1728 0.7882 0.067 Uiso 1 1 calc R U . . .
H01B H 0.3725 0.1284 0.7573 0.067 Uiso 1 1 calc R U . . .
H01C H 0.3073 0.1643 0.7168 0.067 Uiso 1 1 calc R U . . .
C59 C 0.6611(4) 0.25513(14) 0.5593(2) 0.0390(9) Uani 1 1 d . . . . .
H53 H 0.6774 0.2351 0.5947 0.047 Uiso 1 1 calc R U . . .
C20 C 0.2143(4) 0.31827(13) 0.83274(19) 0.0351(9) Uani 1 1 d . . . . .
H016 H 0.1553 0.3318 0.8560 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3135(4) 0.38448(13) 0.8149(2) 0.0347(8) Uani 1 1 d . . . . .
H017 H 0.2513 0.3985 0.8350 0.042 Uiso 1 1 calc R U . . .
C45 C 0.4755(4) 0.16485(12) 0.6090(2) 0.0384(9) Uani 1 1 d . . . . .
C37 C 0.7966(4) 0.44685(13) 0.6050(2) 0.0394(9) Uani 1 1 d . . . . .
H41 H 0.7993 0.4597 0.6480 0.047 Uiso 1 1 calc R U . . .
C40 C 0.3341(4) 0.43502(14) 0.6332(2) 0.0417(10) Uani 1 1 d . . . . .
H44 H 0.3520 0.4496 0.6743 0.050 Uiso 1 1 calc R U . . .
C32 C 0.6662(4) 0.43742(12) 0.5846(2) 0.0365(9) Uani 1 1 d . . . . .
C54 C 0.4879(4) 0.28808(14) 0.5015(2) 0.0430(10) Uani 1 1 d . . . . .
H01D H 0.5457 0.3000 0.4756 0.052 Uiso 1 1 calc R U . . .
C27 C 0.4460(5) 0.52944(13) 0.6371(2) 0.0479(11) Uani 1 1 d . . . . .
H01E H 0.3787 0.5163 0.6571 0.072 Uiso 1 1 calc R U . . .
H01F H 0.4488 0.5199 0.5932 0.072 Uiso 1 1 calc R U . . .
H01G H 0.4357 0.5594 0.6376 0.072 Uiso 1 1 calc R U . . .
C33 C 0.6476(5) 0.41702(14) 0.5267(2) 0.0460(11) Uani 1 1 d . . . . .
H01H H 0.7145 0.4117 0.5020 0.055 Uiso 1 1 calc R U . . .
C3 C 0.9534(4) 0.38062(13) 0.7578(2) 0.0391(9) Uani 1 1 d . . . . .
H01I H 1.0292 0.3933 0.7656 0.047 Uiso 1 1 calc R U . . .
C35 C 0.4402(5) 0.41105(15) 0.5403(2) 0.0481(11) Uani 1 1 d . . . . .
H01J H 0.3639 0.4014 0.5250 0.058 Uiso 1 1 calc R U . . .
C24 C 0.5578(4) 0.52881(13) 0.7433(2) 0.0416(10) Uani 1 1 d . . . . .
H01K H 0.4741 0.5314 0.7559 0.050 Uiso 1 1 calc R U . . .
H01L H 0.5994 0.5552 0.7522 0.050 Uiso 1 1 calc R U . . .
C4 C 0.9458(4) 0.33930(13) 0.7473(2) 0.0362(9) Uani 1 1 d . . . . .
H01M H 1.0172 0.3236 0.7452 0.043 Uiso 1 1 calc R U . . .
C58 C 0.1600(4) 0.27957(14) 0.6500(2) 0.0441(10) Uani 1 1 d . . . . .
H01N H 0.2241 0.2968 0.6690 0.066 Uiso 1 1 calc R U . . .
H01O H 0.1072 0.2706 0.6830 0.066 Uiso 1 1 calc R U . . .
H01P H 0.1137 0.2954 0.6179 0.066 Uiso 1 1 calc R U . . .
C52 C 0.2857(5) 0.28300(14) 0.5297(2) 0.0443(10) Uani 1 1 d . . . . .
H01Q H 0.2047 0.2915 0.5233 0.053 Uiso 1 1 calc R U . . .
C30 C 0.5672(5) 0.48662(15) 0.8446(2) 0.0458(11) Uani 1 1 d . . . . .
H01R H 0.4796 0.4864 0.8391 0.069 Uiso 1 1 calc R U . . .
H01S H 0.5925 0.5087 0.8738 0.069 Uiso 1 1 calc R U . . .
H01T H 0.5949 0.4601 0.8618 0.069 Uiso 1 1 calc R U . . .
C67 C 1.3561(5) 0.14587(18) 0.9244(2) 0.0536(12) Uani 1 1 d . . . . .
H01U H 1.2949 0.1661 0.9252 0.064 Uiso 1 1 calc R U . . .
C53 C 0.3699(5) 0.29854(15) 0.4912(2) 0.0497(12) Uani 1 1 d . . . . .
H01V H 0.3464 0.3166 0.4575 0.060 Uiso 1 1 calc R U . . .
C61 C 0.7190(5) 0.29663(15) 0.5780(2) 0.0486(11) Uani 1 1 d . . . . .
H01W H 0.7061 0.3163 0.5432 0.073 Uiso 1 1 calc R U . . .
H01$ H 0.8051 0.2928 0.5869 0.073 Uiso 1 1 calc R U . . .
H01 H 0.6825 0.3073 0.6159 0.073 Uiso 1 1 calc R U . . .
C46 C 0.3497(5) 0.14997(14) 0.5879(3) 0.0503(12) Uani 1 1 d . . . . .
H1 H 0.3533 0.1210 0.5752 0.075 Uiso 1 1 calc R U . . .
H2 H 0.3190 0.1666 0.5519 0.075 Uiso 1 1 calc R U . . .
H3 H 0.2965 0.1528 0.6230 0.075 Uiso 1 1 calc R U . . .
C44 C 0.5291(4) 0.14517(13) 0.6689(2) 0.0433(10) Uani 1 1 d . . . . .
H4 H 0.6174 0.1442 0.6678 0.052 Uiso 1 1 calc R U . . .
H5 H 0.4988 0.1167 0.6731 0.052 Uiso 1 1 calc R U . . .
C66 C 1.3363(5) 0.10972(19) 0.8927(2) 0.0585(14) Uani 1 1 d . . . . .
H6 H 1.2608 0.1046 0.8715 0.070 Uiso 1 1 calc R U . . .
B2 B 0.4888(4) 0.25693(13) 0.72920(19) 0.0285(9) Uani 1 1 d . . . . .
C29 C 0.7565(5) 0.50228(14) 0.7932(3) 0.0493(12) Uani 1 1 d . . . . .
H7 H 0.7921 0.4799 0.8190 0.074 Uiso 1 1 calc R U . . .
H8 H 0.7670 0.5284 0.8160 0.074 Uiso 1 1 calc R U . . .
H9 H 0.7960 0.5039 0.7529 0.074 Uiso 1 1 calc R U . . .
C41 C 0.2847(4) 0.39250(16) 0.6475(2) 0.0490(12) Uani 1 1 d . . . . .
H10 H 0.2579 0.3790 0.6078 0.074 Uiso 1 1 calc R U . . .
H11 H 0.2169 0.3952 0.6748 0.074 Uiso 1 1 calc R U . . .
H12 H 0.3475 0.3759 0.6691 0.074 Uiso 1 1 calc R U . . .
C48 C 0.5848(5) 0.17071(15) 0.7812(2) 0.0525(12) Uani 1 1 d . . . . .
H13 H 0.6644 0.1767 0.7661 0.079 Uiso 1 1 calc R U . . .
H14 H 0.5852 0.1434 0.8009 0.079 Uiso 1 1 calc R U . . .
H15 H 0.5639 0.1915 0.8124 0.079 Uiso 1 1 calc R U . . .
F3 F 0.0328(5) 0.4714(2) 0.8270(3) 0.142(2) Uani 1 1 d . . . . .
C28 C 0.6668(5) 0.53649(13) 0.6395(3) 0.0492(11) Uani 1 1 d . . . . .
H16 H 0.6638 0.5275 0.5952 0.074 Uiso 1 1 calc R U . . .
H17 H 0.7418 0.5271 0.6608 0.074 Uiso 1 1 calc R U . . .
H18 H 0.6629 0.5666 0.6412 0.074 Uiso 1 1 calc R U . . .
C39 C 0.8696(5) 0.40680(15) 0.6080(2) 0.0503(12) Uani 1 1 d . . . . .
H19 H 0.8262 0.3859 0.6312 0.075 Uiso 1 1 calc R U . . .
H20 H 0.9475 0.4119 0.6299 0.075 Uiso 1 1 calc R U . . .
H21 H 0.8815 0.3970 0.5650 0.075 Uiso 1 1 calc R U . . .
C57 C 0.1150(4) 0.21915(16) 0.5805(2) 0.0494(11) Uani 1 1 d . . . . .
H22 H 0.0793 0.2378 0.5483 0.074 Uiso 1 1 calc R U . . .
H23 H 0.0534 0.2102 0.6088 0.074 Uiso 1 1 calc R U . . .
H24 H 0.1485 0.1951 0.5597 0.074 Uiso 1 1 calc R U . . .
C47 C 0.5561(5) 0.16112(14) 0.5533(2) 0.0543(13) Uani 1 1 d . . . . .
H02A H 0.6375 0.1697 0.5666 0.081 Uiso 1 1 calc R U . . .
H02B H 0.5253 0.1788 0.5185 0.081 Uiso 1 1 calc R U . . .
H02C H 0.5572 0.1325 0.5389 0.081 Uiso 1 1 calc R U . . .
C62 C 1.4629(5) 0.15251(17) 0.9544(2) 0.0547(12) Uani 1 1 d . . . . .
C63 C 1.5511(5) 0.12397(17) 0.9538(3) 0.0577(13) Uani 1 1 d . . . . .
C60 C 0.7206(5) 0.23911(17) 0.5001(2) 0.0533(12) Uani 1 1 d . . . . .
H02D H 0.6803 0.2139 0.4852 0.080 Uiso 1 1 calc R U . . .
H02E H 0.8052 0.2332 0.5107 0.080 Uiso 1 1 calc R U . . .
H02F H 0.7144 0.2600 0.4667 0.080 Uiso 1 1 calc R U . . .
C38 C 0.8559(5) 0.47618(16) 0.5589(3) 0.0522(12) Uani 1 1 d . . . . .
H02G H 0.8694 0.4617 0.5193 0.078 Uiso 1 1 calc R U . . .
H02H H 0.9327 0.4857 0.5780 0.078 Uiso 1 1 calc R U . . .
H02I H 0.8034 0.4999 0.5502 0.078 Uiso 1 1 calc R U . . .
C42 C 0.2369(5) 0.45940(18) 0.5948(3) 0.0593(14) Uani 1 1 d . . . . .
H02J H 0.2688 0.4863 0.5833 0.089 Uiso 1 1 calc R U . . .
H02K H 0.1671 0.4632 0.6204 0.089 Uiso 1 1 calc R U . . .
H02L H 0.2130 0.4441 0.5562 0.089 Uiso 1 1 calc R U . . .
F5 F 0.2488(5) 0.4926(2) 0.8532(4) 0.169(3) Uani 1 1 d . . . . .
C34 C 0.5368(5) 0.40435(15) 0.5044(2) 0.0541(13) Uani 1 1 d . . . . .
H027 H 0.5270 0.3910 0.4645 0.065 Uiso 1 1 calc R U . . .
C65 C 1.4259(8) 0.08055(18) 0.8912(3) 0.0744(19) Uani 1 1 d . . . . .
H028 H 1.4127 0.0555 0.8689 0.089 Uiso 1 1 calc R U . . .
B1 B 0.6177(4) 0.41036(14) 0.7502(2) 0.0301(9) Uani 1 1 d . . . . .
C64 C 1.5360(7) 0.0883(2) 0.9229(3) 0.0755(18) Uani 1 1 d . . . . .
H02M H 1.5989 0.0687 0.9225 0.091 Uiso 1 1 calc R U . . .
F14 F 0.7806(5) 0.1185(2) 0.4802(3) 0.142(2) Uani 1 1 d . . . . .
F13 F 0.8555(6) 0.1535(2) 0.5868(3) 0.151(2) Uani 1 1 d . . . . .
F6 F 0.0153(5) 0.5219(3) 0.7326(3) 0.234(5) Uani 1 1 d . . . . .
C68 C 0.9193(7) 0.1198(3) 0.5657(4) 0.090(2) Uani 1 1 d . . . . .
C73 C 1.0145(8) 0.1074(3) 0.6019(5) 0.097(2) Uani 1 1 d . . . . .
H02N H 1.0367 0.1201 0.6412 0.116 Uiso 1 1 calc R U . . .
C72 C 1.0817(8) 0.0729(3) 0.5766(6) 0.118(4) Uani 1 1 d . . . . .
H02O H 1.1516 0.0626 0.5984 0.142 Uiso 1 1 calc R U . . .
C69 C 0.8804(8) 0.1029(3) 0.5124(4) 0.103(3) Uani 1 1 d . . . . .
C71 C 1.0384(9) 0.0559(3) 0.5187(5) 0.097(2) Uani 1 1 d . . . . .
H02P H 1.0809 0.0337 0.5010 0.116 Uiso 1 1 calc R U . . .
C70 C 0.9346(9) 0.0705(3) 0.4863(6) 0.123(4) Uani 1 1 d . . . . .
H02Q H 0.9041 0.0583 0.4480 0.147 Uiso 1 1 calc R U . . .
F1 F 0.2226(7) 0.5442(4) 0.7520(7) 0.344(9) Uani 1 1 d . . . . .
F2 F 0.0826(14) 0.5459(3) 0.8450(4) 0.322(8) Uani 1 1 d . . . . .
F4 F 0.1957(13) 0.4711(4) 0.7457(4) 0.335(9) 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
Sb2 F12 1.846(3) . ?
Sb2 F8 1.849(3) . ?
Sb2 F10 1.858(3) . ?
Sb2 F7 1.861(3) . ?
Sb2 F9 1.865(3) . ?
Sb2 F11 1.871(3) . ?
Sb1 F2 1.708(7) . ?
Sb1 F4 1.792(8) . ?
Sb1 F1 1.796(6) . ?
Sb1 F6 1.801(5) . ?
Sb1 F3 1.808(5) . ?
Sb1 F5 1.884(6) . ?
N1 C26 1.301(5) . ?
N1 C31 1.475(5) . ?
N1 C23 1.552(5) . ?
N2 C22 1.294(5) . ?
N2 C50 1.478(5) . ?
N2 C45 1.551(5) . ?
C26 C25 1.522(5) . ?
C26 B1 1.590(6) . ?
C22 C43 1.537(5) . ?
C22 B2 1.599(6) . ?
C8 C13 1.400(5) . ?
C8 C9 1.432(5) . ?
C8 C7 1.464(5) . ?
C55 C54 1.402(6) . ?
C55 C50 1.413(6) . ?
C55 C59 1.524(6) . ?
C9 C10 1.426(5) . ?
C9 C17 1.428(5) . ?
C6 C5 1.418(5) . ?
C6 C7 1.428(5) . ?
C6 C1 1.441(5) . ?
F16 C63 1.363(6) . ?
C16 C7 1.407(5) . ?
C16 C15 1.414(5) . ?
C16 B2 1.546(6) . ?
C17 C18 1.390(6) . ?
C17 B2 1.525(6) . ?
C1 C2 1.379(5) . ?
C1 B1 1.532(6) . ?
C15 C14 1.360(6) . ?
C15 H00M 0.9500 . ?
C5 C14 1.412(5) . ?
C5 C4 1.418(5) . ?
C10 C11 1.412(6) . ?
C10 C20 1.413(6) . ?
C14 H00P 0.9500 . ?
C13 C12 1.421(5) . ?
C13 B1 1.537(6) . ?
C18 C19 1.391(6) . ?
C18 H00R 0.9500 . ?
F15 C62 1.358(6) . ?
C43 C49 1.535(6) . ?
C43 C44 1.535(6) . ?
C43 C48 1.538(6) . ?
C31 C36 1.406(6) . ?
C31 C32 1.419(6) . ?
C19 C20 1.363(6) . ?
C19 H00V 0.9500 . ?
C25 C24 1.532(6) . ?
C25 C30 1.535(6) . ?
C25 C29 1.548(6) . ?
C51 C52 1.401(6) . ?
C51 C50 1.406(6) . ?
C51 C56 1.517(6) . ?
C12 C11 1.351(6) . ?
C12 H00Z 0.9500 . ?
C23 C27 1.499(6) . ?
C23 C28 1.530(6) . ?
C23 C24 1.531(6) . ?
C56 C57 1.535(6) . ?
C56 C58 1.538(6) . ?
C56 H56 1.0000 . ?
C36 C35 1.395(6) . ?
C36 C40 1.522(7) . ?
C2 C3 1.405(6) . ?
C2 H013 0.9500 . ?
C49 H01A 0.9800 . ?
C49 H01B 0.9800 . ?
C49 H01C 0.9800 . ?
C59 C60 1.538(6) . ?
C59 C61 1.539(6) . ?
C59 H53 1.0000 . ?
C20 H016 0.9500 . ?
C11 H017 0.9500 . ?
C45 C44 1.516(6) . ?
C45 C47 1.523(6) . ?
C45 C46 1.532(6) . ?
C37 C32 1.530(6) . ?
C37 C39 1.536(6) . ?
C37 C38 1.536(6) . ?
C37 H41 1.0000 . ?
C40 C41 1.524(6) . ?
C40 C42 1.543(6) . ?
C40 H44 1.0000 . ?
C32 C33 1.397(6) . ?
C54 C53 1.370(7) . ?
C54 H01D 0.9500 . ?
C27 H01E 0.9800 . ?
C27 H01F 0.9800 . ?
C27 H01G 0.9800 . ?
C33 C34 1.367(7) . ?
C33 H01H 0.9500 . ?
C3 C4 1.363(6) . ?
C3 H01I 0.9500 . ?
C35 C34 1.368(8) . ?
C35 H01J 0.9500 . ?
C24 H01K 0.9900 . ?
C24 H01L 0.9900 . ?
C4 H01M 0.9500 . ?
C58 H01N 0.9800 . ?
C58 H01O 0.9800 . ?
C58 H01P 0.9800 . ?
C52 C53 1.372(7) . ?
C52 H01Q 0.9500 . ?
C30 H01R 0.9800 . ?
C30 H01S 0.9800 . ?
C30 H01T 0.9800 . ?
C67 C62 1.341(7) . ?
C67 C66 1.365(8) . ?
C67 H01U 0.9500 . ?
C53 H01V 0.9500 . ?
C61 H01W 0.9800 . ?
C61 H01$ 0.9800 . ?
C61 H01 0.9800 . ?
C46 H1 0.9800 . ?
C46 H2 0.9800 . ?
C46 H3 0.9800 . ?
C44 H4 0.9900 . ?
C44 H5 0.9900 . ?
C66 C65 1.381(9) . ?
C66 H6 0.9500 . ?
C29 H7 0.9800 . ?
C29 H8 0.9800 . ?
C29 H9 0.9800 . ?
C41 H10 0.9800 . ?
C41 H11 0.9800 . ?
C41 H12 0.9800 . ?
C48 H13 0.9800 . ?
C48 H14 0.9800 . ?
C48 H15 0.9800 . ?
C28 H16 0.9800 . ?
C28 H17 0.9800 . ?
C28 H18 0.9800 . ?
C39 H19 0.9800 . ?
C39 H20 0.9800 . ?
C39 H21 0.9800 . ?
C57 H22 0.9800 . ?
C57 H23 0.9800 . ?
C57 H24 0.9800 . ?
C47 H02A 0.9800 . ?
C47 H02B 0.9800 . ?
C47 H02C 0.9800 . ?
C62 C63 1.355(8) . ?
C63 C64 1.338(9) . ?
C60 H02D 0.9800 . ?
C60 H02E 0.9800 . ?
C60 H02F 0.9800 . ?
C38 H02G 0.9800 . ?
C38 H02H 0.9800 . ?
C38 H02I 0.9800 . ?
C42 H02J 0.9800 . ?
C42 H02K 0.9800 . ?
C42 H02L 0.9800 . ?
C34 H027 0.9500 . ?
C65 C64 1.394(10) . ?
C65 H028 0.9500 . ?
C64 H02M 0.9500 . ?
F14 C69 1.375(10) . ?
F13 C68 1.392(10) . ?
C68 C69 1.307(12) . ?
C68 C73 1.341(11) . ?
C73 C72 1.465(13) . ?
C73 H02N 0.9500 . ?
C72 C71 1.407(13) . ?
C72 H02O 0.9500 . ?
C69 C70 1.346(12) . ?
C71 C70 1.401(13) . ?
C71 H02P 0.9500 . ?
C70 H02Q 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
F12 Sb2 F8 91.5(2) . . ?
F12 Sb2 F10 89.9(2) . . ?
F8 Sb2 F10 178.46(18) . . ?
F12 Sb2 F7 90.2(2) . . ?
F8 Sb2 F7 91.32(17) . . ?
F10 Sb2 F7 89.15(17) . . ?
F12 Sb2 F9 91.6(2) . . ?
F8 Sb2 F9 89.07(17) . . ?
F10 Sb2 F9 90.41(18) . . ?
F7 Sb2 F9 178.16(19) . . ?
F12 Sb2 F11 179.4(2) . . ?
F8 Sb2 F11 88.48(18) . . ?
F10 Sb2 F11 90.06(18) . . ?
F7 Sb2 F11 89.21(19) . . ?
F9 Sb2 F11 89.00(19) . . ?
F2 Sb1 F4 172.0(6) . . ?
F2 Sb1 F1 94.5(7) . . ?
F4 Sb1 F1 83.9(7) . . ?
F2 Sb1 F6 94.5(5) . . ?
F4 Sb1 F6 93.3(5) . . ?
F1 Sb1 F6 85.6(4) . . ?
F2 Sb1 F3 91.0(6) . . ?
F4 Sb1 F3 90.9(6) . . ?
F1 Sb1 F3 173.9(6) . . ?
F6 Sb1 F3 91.4(3) . . ?
F2 Sb1 F5 89.9(4) . . ?
F4 Sb1 F5 82.4(5) . . ?
F1 Sb1 F5 95.4(4) . . ?
F6 Sb1 F5 175.4(5) . . ?
F3 Sb1 F5 87.2(2) . . ?
C26 N1 C31 126.4(3) . . ?
C26 N1 C23 113.3(3) . . ?
C31 N1 C23 120.2(3) . . ?
C22 N2 C50 125.9(3) . . ?
C22 N2 C45 113.3(3) . . ?
C50 N2 C45 120.3(3) . . ?
N1 C26 C25 111.3(3) . . ?
N1 C26 B1 121.7(3) . . ?
C25 C26 B1 127.0(3) . . ?
N2 C22 C43 111.0(3) . . ?
N2 C22 B2 124.2(3) . . ?
C43 C22 B2 124.6(3) . . ?
C13 C8 C9 119.2(3) . . ?
C13 C8 C7 120.7(3) . . ?
C9 C8 C7 120.0(3) . . ?
C54 C55 C50 116.9(4) . . ?
C54 C55 C59 115.8(4) . . ?
C50 C55 C59 127.0(4) . . ?
C10 C9 C17 119.0(3) . . ?
C10 C9 C8 118.8(3) . . ?
C17 C9 C8 122.2(3) . . ?
C5 C6 C7 119.3(3) . . ?
C5 C6 C1 118.5(3) . . ?
C7 C6 C1 122.2(3) . . ?
C7 C16 C15 119.7(4) . . ?
C7 C16 B2 118.4(3) . . ?
C15 C16 B2 121.8(3) . . ?
C16 C7 C6 118.8(3) . . ?
C16 C7 C8 120.9(3) . . ?
C6 C7 C8 120.2(3) . . ?
C18 C17 C9 117.8(4) . . ?
C18 C17 B2 124.8(4) . . ?
C9 C17 B2 117.4(3) . . ?
C2 C1 C6 118.8(3) . . ?
C2 C1 B1 124.8(4) . . ?
C6 C1 B1 116.4(3) . . ?
C14 C15 C16 121.7(4) . . ?
C14 C15 H00M 119.1 . . ?
C16 C15 H00M 119.1 . . ?
C14 C5 C4 120.4(4) . . ?
C14 C5 C6 120.1(4) . . ?
C4 C5 C6 119.5(4) . . ?
C11 C10 C20 121.0(4) . . ?
C11 C10 C9 119.4(4) . . ?
C20 C10 C9 119.5(4) . . ?
C15 C14 C5 119.8(4) . . ?
C15 C14 H00P 120.1 . . ?
C5 C14 H00P 120.1 . . ?
C8 C13 C12 119.4(4) . . ?
C8 C13 B1 118.8(3) . . ?
C12 C13 B1 121.7(3) . . ?
C17 C18 C19 123.1(4) . . ?
C17 C18 H00R 118.5 . . ?
C19 C18 H00R 118.5 . . ?
C49 C43 C44 111.8(4) . . ?
C49 C43 C22 109.9(3) . . ?
C44 C43 C22 100.4(3) . . ?
C49 C43 C48 108.1(4) . . ?
C44 C43 C48 112.9(4) . . ?
C22 C43 C48 113.6(3) . . ?
C36 C31 C32 121.5(4) . . ?
C36 C31 N1 119.3(4) . . ?
C32 C31 N1 119.1(4) . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 H00V 120.3 . . ?
C18 C19 H00V 120.3 . . ?
C26 C25 C24 101.9(3) . . ?
C26 C25 C30 114.4(4) . . ?
C24 C25 C30 111.8(4) . . ?
C26 C25 C29 109.3(3) . . ?
C24 C25 C29 112.5(4) . . ?
C30 C25 C29 107.1(4) . . ?
C52 C51 C50 117.3(4) . . ?
C52 C51 C56 116.2(4) . . ?
C50 C51 C56 126.5(4) . . ?
C51 C50 C55 122.0(4) . . ?
C51 C50 N2 118.5(3) . . ?
C55 C50 N2 119.3(4) . . ?
C11 C12 C13 121.6(4) . . ?
C11 C12 H00Z 119.2 . . ?
C13 C12 H00Z 119.2 . . ?
C27 C23 C28 109.8(4) . . ?
C27 C23 C24 112.1(4) . . ?
C28 C23 C24 114.5(4) . . ?
C27 C23 N1 111.1(3) . . ?
C28 C23 N1 108.9(3) . . ?
C24 C23 N1 100.0(3) . . ?
C51 C56 C57 112.3(4) . . ?
C51 C56 C58 109.8(4) . . ?
C57 C56 C58 108.2(4) . . ?
C51 C56 H56 108.8 . . ?
C57 C56 H56 108.8 . . ?
C58 C56 H56 108.8 . . ?
C35 C36 C31 117.2(4) . . ?
C35 C36 C40 115.8(4) . . ?
C31 C36 C40 126.9(4) . . ?
C1 C2 C3 122.2(4) . . ?
C1 C2 H013 118.9 . . ?
C3 C2 H013 118.9 . . ?
C43 C49 H01A 109.5 . . ?
C43 C49 H01B 109.5 . . ?
H01A C49 H01B 109.5 . . ?
C43 C49 H01C 109.5 . . ?
H01A C49 H01C 109.5 . . ?
H01B C49 H01C 109.5 . . ?
C55 C59 C60 112.9(4) . . ?
C55 C59 C61 109.9(4) . . ?
C60 C59 C61 108.2(4) . . ?
C55 C59 H53 108.6 . . ?
C60 C59 H53 108.6 . . ?
C61 C59 H53 108.6 . . ?
C19 C20 C10 120.8(4) . . ?
C19 C20 H016 119.6 . . ?
C10 C20 H016 119.6 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H017 119.8 . . ?
C10 C11 H017 119.8 . . ?
C44 C45 C47 112.9(4) . . ?
C44 C45 C46 115.4(4) . . ?
C47 C45 C46 108.7(4) . . ?
C44 C45 N2 99.3(3) . . ?
C47 C45 N2 110.7(3) . . ?
C46 C45 N2 109.5(4) . . ?
C32 C37 C39 109.8(4) . . ?
C32 C37 C38 112.4(4) . . ?
C39 C37 C38 107.9(4) . . ?
C32 C37 H41 108.9 . . ?
C39 C37 H41 108.9 . . ?
C38 C37 H41 108.9 . . ?
C36 C40 C41 110.6(4) . . ?
C36 C40 C42 112.1(4) . . ?
C41 C40 C42 108.5(4) . . ?
C36 C40 H44 108.5 . . ?
C41 C40 H44 108.5 . . ?
C42 C40 H44 108.5 . . ?
C33 C32 C31 116.9(4) . . ?
C33 C32 C37 116.1(4) . . ?
C31 C32 C37 127.0(4) . . ?
C53 C54 C55 121.9(4) . . ?
C53 C54 H01D 119.0 . . ?
C55 C54 H01D 119.0 . . ?
C23 C27 H01E 109.5 . . ?
C23 C27 H01F 109.5 . . ?
H01E C27 H01F 109.5 . . ?
C23 C27 H01G 109.5 . . ?
H01E C27 H01G 109.5 . . ?
H01F C27 H01G 109.5 . . ?
C34 C33 C32 122.5(5) . . ?
C34 C33 H01H 118.7 . . ?
C32 C33 H01H 118.7 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H01I 120.3 . . ?
C2 C3 H01I 120.3 . . ?
C34 C35 C36 122.5(5) . . ?
C34 C35 H01J 118.7 . . ?
C36 C35 H01J 118.7 . . ?
C23 C24 C25 107.3(3) . . ?
C23 C24 H01K 110.3 . . ?
C25 C24 H01K 110.3 . . ?
C23 C24 H01L 110.3 . . ?
C25 C24 H01L 110.3 . . ?
H01K C24 H01L 108.5 . . ?
C3 C4 C5 121.2(4) . . ?
C3 C4 H01M 119.4 . . ?
C5 C4 H01M 119.4 . . ?
C56 C58 H01N 109.5 . . ?
C56 C58 H01O 109.5 . . ?
H01N C58 H01O 109.5 . . ?
C56 C58 H01P 109.5 . . ?
H01N C58 H01P 109.5 . . ?
H01O C58 H01P 109.5 . . ?
C53 C52 C51 121.7(5) . . ?
C53 C52 H01Q 119.1 . . ?
C51 C52 H01Q 119.1 . . ?
C25 C30 H01R 109.5 . . ?
C25 C30 H01S 109.5 . . ?
H01R C30 H01S 109.5 . . ?
C25 C30 H01T 109.5 . . ?
H01R C30 H01T 109.5 . . ?
H01S C30 H01T 109.5 . . ?
C62 C67 C66 119.3(6) . . ?
C62 C67 H01U 120.4 . . ?
C66 C67 H01U 120.4 . . ?
C54 C53 C52 120.0(4) . . ?
C54 C53 H01V 120.0 . . ?
C52 C53 H01V 120.0 . . ?
C59 C61 H01W 109.5 . . ?
C59 C61 H01$ 109.5 . . ?
H01W C61 H01$ 109.5 . . ?
C59 C61 H01 109.5 . . ?
H01W C61 H01 109.5 . . ?
H01$ C61 H01 109.5 . . ?
C45 C46 H1 109.5 . . ?
C45 C46 H2 109.5 . . ?
H1 C46 H2 109.5 . . ?
C45 C46 H3 109.5 . . ?
H1 C46 H3 109.5 . . ?
H2 C46 H3 109.5 . . ?
C45 C44 C43 107.4(3) . . ?
C45 C44 H4 110.2 . . ?
C43 C44 H4 110.2 . . ?
C45 C44 H5 110.2 . . ?
C43 C44 H5 110.2 . . ?
H4 C44 H5 108.5 . . ?
C67 C66 C65 120.1(5) . . ?
C67 C66 H6 119.9 . . ?
C65 C66 H6 119.9 . . ?
C17 B2 C16 116.7(3) . . ?
C17 B2 C22 126.5(4) . . ?
C16 B2 C22 116.8(3) . . ?
C25 C29 H7 109.5 . . ?
C25 C29 H8 109.5 . . ?
H7 C29 H8 109.5 . . ?
C25 C29 H9 109.5 . . ?
H7 C29 H9 109.5 . . ?
H8 C29 H9 109.5 . . ?
C40 C41 H10 109.5 . . ?
C40 C41 H11 109.5 . . ?
H10 C41 H11 109.5 . . ?
C40 C41 H12 109.5 . . ?
H10 C41 H12 109.5 . . ?
H11 C41 H12 109.5 . . ?
C43 C48 H13 109.5 . . ?
C43 C48 H14 109.5 . . ?
H13 C48 H14 109.5 . . ?
C43 C48 H15 109.5 . . ?
H13 C48 H15 109.5 . . ?
H14 C48 H15 109.5 . . ?
C23 C28 H16 109.5 . . ?
C23 C28 H17 109.5 . . ?
H16 C28 H17 109.5 . . ?
C23 C28 H18 109.5 . . ?
H16 C28 H18 109.5 . . ?
H17 C28 H18 109.5 . . ?
C37 C39 H19 109.5 . . ?
C37 C39 H20 109.5 . . ?
H19 C39 H20 109.5 . . ?
C37 C39 H21 109.5 . . ?
H19 C39 H21 109.5 . . ?
H20 C39 H21 109.5 . . ?
C56 C57 H22 109.5 . . ?
C56 C57 H23 109.5 . . ?
H22 C57 H23 109.5 . . ?
C56 C57 H24 109.5 . . ?
H22 C57 H24 109.5 . . ?
H23 C57 H24 109.5 . . ?
C45 C47 H02A 109.5 . . ?
C45 C47 H02B 109.5 . . ?
H02A C47 H02B 109.5 . . ?
C45 C47 H02C 109.5 . . ?
H02A C47 H02C 109.5 . . ?
H02B C47 H02C 109.5 . . ?
C67 C62 C63 121.1(5) . . ?
C67 C62 F15 120.4(5) . . ?
C63 C62 F15 118.5(5) . . ?
C64 C63 C62 121.6(6) . . ?
C64 C63 F16 120.5(6) . . ?
C62 C63 F16 118.0(5) . . ?
C59 C60 H02D 109.5 . . ?
C59 C60 H02E 109.5 . . ?
H02D C60 H02E 109.5 . . ?
C59 C60 H02F 109.5 . . ?
H02D C60 H02F 109.5 . . ?
H02E C60 H02F 109.5 . . ?
C37 C38 H02G 109.5 . . ?
C37 C38 H02H 109.5 . . ?
H02G C38 H02H 109.5 . . ?
C37 C38 H02I 109.5 . . ?
H02G C38 H02I 109.5 . . ?
H02H C38 H02I 109.5 . . ?
C40 C42 H02J 109.5 . . ?
C40 C42 H02K 109.5 . . ?
H02J C42 H02K 109.5 . . ?
C40 C42 H02L 109.5 . . ?
H02J C42 H02L 109.5 . . ?
H02K C42 H02L 109.5 . . ?
C33 C34 C35 119.2(4) . . ?
C33 C34 H027 120.4 . . ?
C35 C34 H027 120.4 . . ?
C66 C65 C64 119.3(6) . . ?
C66 C65 H028 120.3 . . ?
C64 C65 H028 120.3 . . ?
C1 B1 C13 117.0(3) . . ?
C1 B1 C26 123.9(4) . . ?
C13 B1 C26 119.1(3) . . ?
C63 C64 C65 118.5(6) . . ?
C63 C64 H02M 120.7 . . ?
C65 C64 H02M 120.7 . . ?
C69 C68 C73 125.8(9) . . ?
C69 C68 F13 117.0(8) . . ?
C73 C68 F13 117.2(8) . . ?
C68 C73 C72 115.4(9) . . ?
C68 C73 H02N 122.3 . . ?
C72 C73 H02N 122.3 . . ?
C71 C72 C73 117.3(8) . . ?
C71 C72 H02O 121.3 . . ?
C73 C72 H02O 121.3 . . ?
C68 C69 C70 123.0(10) . . ?
C68 C69 F14 119.9(9) . . ?
C70 C69 F14 117.1(10) . . ?
C70 C71 C72 122.0(9) . . ?
C70 C71 H02P 119.0 . . ?
C72 C71 H02P 119.0 . . ?
C69 C70 C71 116.4(11) . . ?
C69 C70 H02Q 121.8 . . ?
C71 C70 H02Q 121.8 . . ?

_refine_diff_density_max         1.838
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.098



