# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

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

data_mj23466_0m
_database_code_depnum_ccdc_archive 'CCDC 2323379'
loop_
_audit_author_name
_audit_author_address
'xuebing leng'
;shanghai institute of organic chemistry
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H26 B10 N2 O2'
_chemical_formula_sum            'C20 H26 B10 N2 O2'
_chemical_formula_weight         434.53
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.0742(6)
_cell_length_b                   8.9131(5)
_cell_length_c                   11.9898(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.772(2)
_cell_angle_gamma                90
_cell_volume                     1172.59(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3659
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      54.753
_cell_measurement_theta_min      3.237
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1612 before and 0.0733 after correction.
The Ratio of minimum to maximum transmission is 0.5429.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0867
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9160
_diffrn_reflns_point_group_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.902
_diffrn_reflns_theta_min         4.439
_diffrn_ambient_temperature      213.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.687
_reflns_Friedel_fraction_full    0.800
_reflns_Friedel_fraction_max     0.781
_reflns_number_gt                2909
_reflns_number_total             3990
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 877 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0912P)²+0.0709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1646
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C12(H12), C3(H3), C7(H7), C13(H13), C10(H10), C8(H8),
 C19(H19), C4(H4)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C11(H11A,H11B,H11C)
2.c Boron cage BH refined with riding coordinates:
 C1(H1), C2(H2), B1(H1A), B8(H8A), B4(H4A), B3(H3A), B7(H7A), B5(H5), B2(H2A),
 B6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.4088(3) 0.9271(4) 0.0263(3) 0.0562(9) Uani 1 1 d . . . . .
O1 O 1.1423(3) 0.3399(4) 0.0315(3) 0.0647(10) Uani 1 1 d . . . . .
N2 N 0.5721(3) 0.4842(4) 0.3317(3) 0.0417(9) Uani 1 1 d . . . . .
N1 N 0.8263(3) 0.2663(4) 0.3471(3) 0.0436(9) Uani 1 1 d . . . . .
C15 C 0.5423(4) 0.6088(4) 0.2626(3) 0.0377(10) Uani 1 1 d . . . . .
C17 C 0.5442(4) 0.8522(5) 0.1823(4) 0.0447(10) Uani 1 1 d . . . . .
H17 H 0.577620 0.949201 0.182386 0.054 Uiso 1 1 calc R U . . .
C18 C 0.4465(4) 0.8138(5) 0.0996(4) 0.0437(11) Uani 1 1 d . . . . .
C9 C 1.0623(4) 0.3162(5) 0.1096(4) 0.0503(12) Uani 1 1 d . . . . .
C16 C 0.5922(4) 0.7505(5) 0.2635(4) 0.0424(10) Uani 1 1 d . . . . .
H16 H 0.657615 0.777416 0.318154 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4931(4) 0.3697(5) 0.2901(4) 0.0505(11) Uani 1 1 d . . . . .
H12 H 0.493400 0.272880 0.321128 0.061 Uiso 1 1 calc R U . . .
C14 C 0.4438(4) 0.5682(5) 0.1789(4) 0.0428(10) Uani 1 1 d . . . . .
C3 C 0.7798(4) 0.1275(5) 0.3142(4) 0.0521(12) Uani 1 1 d . . . . .
H3 H 0.721506 0.076042 0.349870 0.063 Uiso 1 1 calc R U . . .
C7 C 0.9859(4) 0.4267(5) 0.2703(4) 0.0499(11) Uani 1 1 d . . . . .
H7 H 0.985376 0.504978 0.322850 0.060 Uiso 1 1 calc R U . . .
C6 C 0.9105(4) 0.3024(5) 0.2738(4) 0.0415(10) Uani 1 1 d . . . . .
C13 C 0.4151(4) 0.4156(5) 0.1986(4) 0.0512(12) Uani 1 1 d . . . . .
H13 H 0.354075 0.357686 0.156718 0.061 Uiso 1 1 calc R U . . .
C10 C 0.9904(4) 0.1935(5) 0.1119(4) 0.0517(12) Uani 1 1 d . . . . .
H10 H 0.992350 0.115998 0.059028 0.062 Uiso 1 1 calc R U . . .
C5 C 0.9118(4) 0.1848(5) 0.1962(4) 0.0449(11) Uani 1 1 d . . . . .
C8 C 1.0611(4) 0.4321(6) 0.1880(4) 0.0557(13) Uani 1 1 d . . . . .
H8 H 1.112675 0.515191 0.184420 0.067 Uiso 1 1 calc R U . . .
C1 C 0.8337(4) 0.5791(5) 0.6033(4) 0.0495(11) Uani 1 1 d . . . . .
H1 H 0.891288 0.676578 0.633976 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3200(5) 0.8907(6) -0.0663(4) 0.0602(13) Uani 1 1 d . . . . .
H20A H 0.307340 0.976200 -0.116548 0.090 Uiso 1 1 calc R U . . .
H20B H 0.243976 0.865072 -0.039219 0.090 Uiso 1 1 calc R U . . .
H20C H 0.348015 0.805813 -0.106523 0.090 Uiso 1 1 calc R U . . .
C19 C 0.3968(4) 0.6727(5) 0.0974(4) 0.0467(11) Uani 1 1 d . . . . .
H19 H 0.332051 0.646559 0.041764 0.056 Uiso 1 1 calc R U . . .
C4 C 0.8283(4) 0.0741(5) 0.2241(4) 0.0537(12) Uani 1 1 d . . . . .
H4 H 0.810216 -0.017887 0.187303 0.064 Uiso 1 1 calc R U . . .
C2 C 0.7051(4) 0.3489(6) 0.6514(4) 0.0514(12) Uani 1 1 d . . . . .
H2 H 0.669020 0.279176 0.716120 0.062 Uiso 1 1 calc R U . . .
B1 B 0.8485(5) 0.4209(7) 0.6821(5) 0.0538(14) Uani 1 1 d . . . . .
H1A H 0.909966 0.405787 0.762410 0.065 Uiso 1 1 calc R U . . .
B8 B 0.6684(5) 0.2985(6) 0.5142(5) 0.0439(12) Uani 1 1 d . . . . .
H8A H 0.611313 0.200185 0.484691 0.053 Uiso 1 1 calc R U . . .
B4 B 0.8065(5) 0.5513(5) 0.4609(4) 0.0422(12) Uani 1 1 d . . . . .
H4A H 0.841330 0.622578 0.396415 0.051 Uiso 1 1 calc R U . . .
B10 B 0.6576(5) 0.4709(5) 0.4367(4) 0.0404(11) Uani 1 1 d . . . . .
B3 B 0.6900(5) 0.6172(6) 0.5383(4) 0.0448(12) Uani 1 1 d . . . . .
H3A H 0.650013 0.731027 0.524540 0.054 Uiso 1 1 calc R U . . .
B9 B 0.7956(5) 0.3527(6) 0.4456(4) 0.0421(11) Uani 1 1 d . . . . .
B7 B 0.6038(5) 0.4617(6) 0.5713(4) 0.0455(12) Uani 1 1 d . . . . .
H7A H 0.505443 0.470623 0.579538 0.055 Uiso 1 1 calc R U . . .
B5 B 0.9061(5) 0.4297(6) 0.5516(4) 0.0502(13) Uani 1 1 d . . . . .
H5 H 1.005230 0.422179 0.546587 0.060 Uiso 1 1 calc R U . . .
C11 C 1.1651(7) 0.2162(7) -0.0358(6) 0.091(2) Uani 1 1 d . . . . .
H11A H 1.094301 0.197810 -0.091191 0.136 Uiso 1 1 calc R U . . .
H11B H 1.181577 0.128159 0.011326 0.136 Uiso 1 1 calc R U . . .
H11C H 1.235023 0.237462 -0.073972 0.136 Uiso 1 1 calc R U . . .
B2 B 0.7159(6) 0.5352(6) 0.6743(5) 0.0529(14) Uani 1 1 d . . . . .
H2A H 0.692016 0.593978 0.749945 0.064 Uiso 1 1 calc R U . . .
B6 B 0.8184(5) 0.2739(6) 0.5837(5) 0.0474(13) Uani 1 1 d . . . . .
H6 H 0.858577 0.160593 0.600089 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C18 1.366(5) . ?
O2 C20 1.418(6) . ?
O1 C9 1.390(5) . ?
O1 C11 1.409(6) . ?
N2 C15 1.398(5) . ?
N2 C12 1.392(6) . ?
N2 B10 1.475(6) . ?
N1 C3 1.377(6) . ?
N1 C6 1.403(5) . ?
N1 B9 1.487(6) . ?
C15 C16 1.378(6) . ?
C15 C14 1.425(6) . ?
C17 H17 0.9400 . ?
C17 C18 1.408(6) . ?
C17 C16 1.383(6) . ?
C18 C19 1.372(6) . ?
C9 C10 1.355(7) . ?
C9 C8 1.398(6) . ?
C16 H16 0.9400 . ?
C12 H12 0.9400 . ?
C12 C13 1.363(6) . ?
C14 C13 1.424(6) . ?
C14 C19 1.399(6) . ?
C3 H3 0.9400 . ?
C3 C4 1.356(7) . ?
C7 H7 0.9400 . ?
C7 C6 1.391(6) . ?
C7 C8 1.376(6) . ?
C6 C5 1.402(6) . ?
C13 H13 0.9400 . ?
C10 H10 0.9400 . ?
C10 C5 1.423(6) . ?
C5 C4 1.422(6) . ?
C8 H8 0.9400 . ?
C1 H1 1.1100 . ?
C1 B1 1.693(8) . ?
C1 B4 1.711(7) . ?
C1 B3 1.709(7) . ?
C1 B5 1.713(7) . ?
C1 B2 1.697(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C19 H19 0.9400 . ?
C4 H4 0.9400 . ?
C2 H2 1.1100 . ?
C2 B1 1.706(7) . ?
C2 B8 1.700(7) . ?
C2 B7 1.702(7) . ?
C2 B2 1.685(7) . ?
C2 B6 1.720(7) . ?
B1 H1A 1.1100 . ?
B1 B5 1.769(8) . ?
B1 B2 1.779(8) . ?
B1 B6 1.765(8) . ?
B8 H8A 1.1100 . ?
B8 B10 1.792(7) . ?
B8 B9 1.791(7) . ?
B8 B7 1.797(7) . ?
B8 B6 1.768(8) . ?
B4 H4A 1.1100 . ?
B4 B10 1.785(7) . ?
B4 B3 1.787(7) . ?
B4 B9 1.782(7) . ?
B4 B5 1.802(7) . ?
B10 B3 1.788(7) . ?
B10 B9 1.847(7) . ?
B10 B7 1.797(7) . ?
B3 H3A 1.1100 . ?
B3 B7 1.758(7) . ?
B3 B2 1.774(8) . ?
B9 B5 1.778(8) . ?
B9 B6 1.784(7) . ?
B7 H7A 1.1100 . ?
B7 B2 1.755(8) . ?
B5 H5 1.1100 . ?
B5 B6 1.766(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
B2 H2A 1.1100 . ?
B6 H6 1.1100 . ?

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
C18 O2 C20 117.0(4) . . ?
C9 O1 C11 116.5(4) . . ?
C15 N2 B10 130.0(3) . . ?
C12 N2 C15 106.5(3) . . ?
C12 N2 B10 123.2(4) . . ?
C3 N1 C6 106.4(4) . . ?
C3 N1 B9 125.2(4) . . ?
C6 N1 B9 128.4(4) . . ?
N2 C15 C14 108.2(3) . . ?
C16 C15 N2 131.4(4) . . ?
C16 C15 C14 120.4(4) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.5(4) . . ?
O2 C18 C17 114.4(4) . . ?
O2 C18 C19 125.3(4) . . ?
C19 C18 C17 120.3(4) . . ?
O1 C9 C8 113.9(4) . . ?
C10 C9 O1 124.5(4) . . ?
C10 C9 C8 121.6(4) . . ?
C15 C16 C17 118.7(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
N2 C12 H12 124.2 . . ?
C13 C12 N2 111.6(4) . . ?
C13 C12 H12 124.2 . . ?
C13 C14 C15 107.0(4) . . ?
C19 C14 C15 120.0(4) . . ?
C19 C14 C13 133.0(4) . . ?
N1 C3 H3 124.1 . . ?
C4 C3 N1 111.7(4) . . ?
C4 C3 H3 124.1 . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C8 C7 C6 118.2(4) . . ?
C7 C6 N1 130.8(4) . . ?
C7 C6 C5 121.1(4) . . ?
C5 C6 N1 108.1(4) . . ?
C12 C13 C14 106.8(4) . . ?
C12 C13 H13 126.6 . . ?
C14 C13 H13 126.6 . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C5 118.4(4) . . ?
C5 C10 H10 120.8 . . ?
C6 C5 C10 119.5(4) . . ?
C6 C5 C4 107.3(4) . . ?
C4 C5 C10 133.2(4) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.2(4) . . ?
C7 C8 H8 119.4 . . ?
B1 C1 H1 117.4 . . ?
B1 C1 B4 115.2(4) . . ?
B1 C1 B3 115.7(4) . . ?
B1 C1 B5 62.6(3) . . ?
B1 C1 B2 63.3(3) . . ?
B4 C1 H1 117.4 . . ?
B4 C1 B5 63.5(3) . . ?
B3 C1 H1 117.0 . . ?
B3 C1 B4 63.0(3) . . ?
B3 C1 B5 116.2(4) . . ?
B5 C1 H1 116.9 . . ?
B2 C1 H1 117.4 . . ?
B2 C1 B4 115.0(4) . . ?
B2 C1 B3 62.8(3) . . ?
B2 C1 B5 115.5(4) . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 C14 119.1(4) . . ?
C18 C19 H19 120.4 . . ?
C14 C19 H19 120.4 . . ?
C3 C4 C5 106.5(4) . . ?
C3 C4 H4 126.7 . . ?
C5 C4 H4 126.7 . . ?
B1 C2 H2 118.2 . . ?
B1 C2 B6 62.0(3) . . ?
B8 C2 H2 117.9 . . ?
B8 C2 B1 113.7(4) . . ?
B8 C2 B7 63.8(3) . . ?
B8 C2 B6 62.3(3) . . ?
B7 C2 H2 116.9 . . ?
B7 C2 B1 115.0(4) . . ?
B7 C2 B6 115.5(4) . . ?
B2 C2 H2 117.5 . . ?
B2 C2 B1 63.3(3) . . ?
B2 C2 B8 114.9(4) . . ?
B2 C2 B7 62.4(3) . . ?
B2 C2 B6 114.8(4) . . ?
B6 C2 H2 117.8 . . ?
C1 B1 C2 100.1(4) . . ?
C1 B1 H1A 125.9 . . ?
C1 B1 B5 59.3(3) . . ?
C1 B1 B2 58.4(3) . . ?
C1 B1 B6 104.5(4) . . ?
C2 B1 H1A 125.8 . . ?
C2 B1 B5 105.2(4) . . ?
C2 B1 B2 57.8(3) . . ?
C2 B1 B6 59.4(3) . . ?
B5 B1 H1A 121.4 . . ?
B5 B1 B2 108.8(4) . . ?
B2 B1 H1A 121.3 . . ?
B6 B1 H1A 121.9 . . ?
B6 B1 B5 60.0(3) . . ?
B6 B1 B2 108.1(4) . . ?
C2 B8 H8A 124.7 . . ?
C2 B8 B10 105.4(4) . . ?
C2 B8 B9 105.9(4) . . ?
C2 B8 B7 58.2(3) . . ?
C2 B8 B6 59.4(3) . . ?
B10 B8 H8A 121.1 . . ?
B10 B8 B7 60.1(3) . . ?
B9 B8 H8A 121.0 . . ?
B9 B8 B10 62.1(3) . . ?
B9 B8 B7 109.6(4) . . ?
B7 B8 H8A 121.4 . . ?
B6 B8 H8A 120.7 . . ?
B6 B8 B10 110.1(4) . . ?
B6 B8 B9 60.2(3) . . ?
B6 B8 B7 108.5(4) . . ?
C1 B4 H4A 125.5 . . ?
C1 B4 B10 104.8(3) . . ?
C1 B4 B3 58.4(3) . . ?
C1 B4 B9 104.3(4) . . ?
C1 B4 B5 58.3(3) . . ?
B10 B4 H4A 121.1 . . ?
B10 B4 B3 60.1(3) . . ?
B10 B4 B5 109.4(3) . . ?
B3 B4 H4A 121.1 . . ?
B3 B4 B5 108.1(4) . . ?
B9 B4 H4A 121.4 . . ?
B9 B4 B10 62.4(3) . . ?
B9 B4 B3 109.7(3) . . ?
B9 B4 B5 59.5(3) . . ?
B5 B4 H4A 121.5 . . ?
N2 B10 B8 120.1(4) . . ?
N2 B10 B4 125.4(4) . . ?
N2 B10 B3 124.7(4) . . ?
N2 B10 B9 121.7(4) . . ?
N2 B10 B7 121.2(4) . . ?
B8 B10 B9 59.0(3) . . ?
B8 B10 B7 60.1(3) . . ?
B4 B10 B8 105.4(4) . . ?
B4 B10 B3 60.0(3) . . ?
B4 B10 B9 58.7(3) . . ?
B4 B10 B7 106.5(4) . . ?
B3 B10 B8 106.2(3) . . ?
B3 B10 B9 106.8(4) . . ?
B3 B10 B7 58.7(3) . . ?
B7 B10 B9 107.1(3) . . ?
C1 B3 B4 58.5(3) . . ?
C1 B3 B10 104.7(4) . . ?
C1 B3 H3A 125.3 . . ?
C1 B3 B7 103.9(4) . . ?
C1 B3 B2 58.3(3) . . ?
B4 B3 B10 59.9(3) . . ?
B4 B3 H3A 121.6 . . ?
B10 B3 H3A 121.8 . . ?
B7 B3 B4 108.0(3) . . ?
B7 B3 B10 60.9(3) . . ?
B7 B3 H3A 122.4 . . ?
B7 B3 B2 59.6(3) . . ?
B2 B3 B4 107.6(4) . . ?
B2 B3 B10 108.6(4) . . ?
B2 B3 H3A 121.7 . . ?
N1 B9 B8 120.2(4) . . ?
N1 B9 B4 125.2(4) . . ?
N1 B9 B10 121.7(4) . . ?
N1 B9 B5 123.9(4) . . ?
N1 B9 B6 120.9(4) . . ?
B8 B9 B10 59.0(3) . . ?
B4 B9 B8 105.5(3) . . ?
B4 B9 B10 58.9(3) . . ?
B4 B9 B6 107.2(4) . . ?
B5 B9 B8 106.5(4) . . ?
B5 B9 B4 60.8(3) . . ?
B5 B9 B10 107.8(3) . . ?
B5 B9 B6 59.4(3) . . ?
B6 B9 B8 59.3(3) . . ?
B6 B9 B10 106.9(3) . . ?
C2 B7 B8 58.0(3) . . ?
C2 B7 B10 105.1(3) . . ?
C2 B7 B3 104.9(4) . . ?
C2 B7 H7A 124.9 . . ?
C2 B7 B2 58.3(3) . . ?
B8 B7 H7A 122.5 . . ?
B10 B7 B8 59.8(3) . . ?
B10 B7 H7A 121.7 . . ?
B3 B7 B8 107.2(3) . . ?
B3 B7 B10 60.4(3) . . ?
B3 B7 H7A 122.2 . . ?
B2 B7 B8 106.9(4) . . ?
B2 B7 B10 109.0(4) . . ?
B2 B7 B3 60.7(3) . . ?
B2 B7 H7A 121.4 . . ?
C1 B5 B1 58.2(3) . . ?
C1 B5 B4 58.2(3) . . ?
C1 B5 B9 104.4(4) . . ?
C1 B5 H5 125.5 . . ?
C1 B5 B6 103.6(4) . . ?
B1 B5 B4 107.2(4) . . ?
B1 B5 B9 108.6(4) . . ?
B1 B5 H5 121.5 . . ?
B4 B5 H5 122.2 . . ?
B9 B5 B4 59.7(3) . . ?
B9 B5 H5 121.9 . . ?
B6 B5 B1 59.9(3) . . ?
B6 B5 B4 107.1(4) . . ?
B6 B5 B9 60.5(3) . . ?
B6 B5 H5 122.8 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 B2 B1 58.2(3) . . ?
C1 B2 B3 59.0(3) . . ?
C1 B2 B7 104.6(4) . . ?
C1 B2 H2A 125.9 . . ?
C2 B2 C1 100.9(4) . . ?
C2 B2 B1 58.9(3) . . ?
C2 B2 B3 104.9(4) . . ?
C2 B2 B7 59.3(3) . . ?
C2 B2 H2A 125.3 . . ?
B1 B2 H2A 120.9 . . ?
B3 B2 B1 108.3(4) . . ?
B3 B2 H2A 122.0 . . ?
B7 B2 B1 108.8(4) . . ?
B7 B2 B3 59.8(3) . . ?
B7 B2 H2A 121.8 . . ?
C2 B6 B1 58.6(3) . . ?
C2 B6 B8 58.3(3) . . ?
C2 B6 B9 105.3(4) . . ?
C2 B6 B5 104.8(4) . . ?
C2 B6 H6 124.8 . . ?
B1 B6 B8 107.6(4) . . ?
B1 B6 B9 108.6(4) . . ?
B1 B6 B5 60.1(3) . . ?
B1 B6 H6 121.5 . . ?
B8 B6 B9 60.5(3) . . ?
B8 B6 H6 121.6 . . ?
B9 B6 H6 121.7 . . ?
B5 B6 B8 108.0(4) . . ?
B5 B6 B9 60.1(3) . . ?
B5 B6 H6 122.3 . . ?

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
O2 C18 C19 C14 -179.2(4) . . . . ?
O1 C9 C10 C5 -179.4(4) . . . . ?
O1 C9 C8 C7 179.3(4) . . . . ?
N2 C15 C16 C17 179.1(4) . . . . ?
N2 C15 C14 C13 -0.3(4) . . . . ?
N2 C15 C14 C19 -179.2(4) . . . . ?
N2 C12 C13 C14 -0.1(5) . . . . ?
N2 B10 B3 C1 -153.5(4) . . . . ?
N2 B10 B3 B4 -114.4(5) . . . . ?
N2 B10 B3 B7 108.5(5) . . . . ?
N2 B10 B3 B2 145.5(4) . . . . ?
N2 B10 B9 N1 0.1(6) . . . . ?
N2 B10 B9 B8 -108.5(5) . . . . ?
N2 B10 B9 B4 114.9(5) . . . . ?
N2 B10 B9 B5 152.6(4) . . . . ?
N2 B10 B9 B6 -144.8(4) . . . . ?
N2 B10 B7 C2 146.9(4) . . . . ?
N2 B10 B7 B8 109.2(5) . . . . ?
N2 B10 B7 B3 -114.3(5) . . . . ?
N2 B10 B7 B2 -151.9(4) . . . . ?
N1 C3 C4 C5 0.0(6) . . . . ?
N1 C6 C5 C10 -179.9(4) . . . . ?
N1 C6 C5 C4 -0.9(5) . . . . ?
N1 B9 B5 C1 153.6(4) . . . . ?
N1 B9 B5 B1 -145.7(4) . . . . ?
N1 B9 B5 B4 114.9(5) . . . . ?
N1 B9 B5 B6 -108.8(5) . . . . ?
N1 B9 B6 C2 -147.8(4) . . . . ?
N1 B9 B6 B1 150.7(4) . . . . ?
N1 B9 B6 B8 -109.1(5) . . . . ?
N1 B9 B6 B5 113.7(5) . . . . ?
C15 N2 C12 C13 -0.1(5) . . . . ?
C15 N2 B10 B8 174.9(4) . . . . ?
C15 N2 B10 B4 -43.1(6) . . . . ?
C15 N2 B10 B3 32.2(7) . . . . ?
C15 N2 B10 B9 -115.1(5) . . . . ?
C15 N2 B10 B7 103.7(5) . . . . ?
C15 C14 C13 C12 0.2(5) . . . . ?
C15 C14 C19 C18 -0.2(6) . . . . ?
C17 C18 C19 C14 0.6(6) . . . . ?
C18 C17 C16 C15 -0.1(6) . . . . ?
C9 C10 C5 C6 0.2(6) . . . . ?
C9 C10 C5 C4 -178.5(5) . . . . ?
C16 C15 C14 C13 178.6(4) . . . . ?
C16 C15 C14 C19 -0.4(6) . . . . ?
C16 C17 C18 O2 179.4(4) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C12 N2 C15 C16 -178.5(4) . . . . ?
C12 N2 C15 C14 0.2(4) . . . . ?
C12 N2 B10 B8 2.9(6) . . . . ?
C12 N2 B10 B4 144.9(4) . . . . ?
C12 N2 B10 B3 -139.8(4) . . . . ?
C12 N2 B10 B9 72.9(5) . . . . ?
C12 N2 B10 B7 -68.4(5) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C3 N1 C6 C7 -178.2(5) . . . . ?
C3 N1 C6 C5 0.9(5) . . . . ?
C3 N1 B9 B8 -13.2(7) . . . . ?
C3 N1 B9 B4 -155.4(5) . . . . ?
C3 N1 B9 B10 -83.3(6) . . . . ?
C3 N1 B9 B5 128.7(5) . . . . ?
C3 N1 B9 B6 56.9(6) . . . . ?
C7 C6 C5 C10 -0.7(6) . . . . ?
C7 C6 C5 C4 178.3(4) . . . . ?
C6 N1 C3 C4 -0.6(6) . . . . ?
C6 N1 B9 B8 170.5(4) . . . . ?
C6 N1 B9 B4 28.4(8) . . . . ?
C6 N1 B9 B10 100.5(6) . . . . ?
C6 N1 B9 B5 -47.5(7) . . . . ?
C6 N1 B9 B6 -119.4(5) . . . . ?
C6 C7 C8 C9 0.0(7) . . . . ?
C6 C5 C4 C3 0.6(6) . . . . ?
C13 C14 C19 C18 -178.8(4) . . . . ?
C10 C9 C8 C7 -0.6(8) . . . . ?
C10 C5 C4 C3 179.4(5) . . . . ?
C8 C9 C10 C5 0.4(7) . . . . ?
C8 C7 C6 N1 179.6(5) . . . . ?
C8 C7 C6 C5 0.6(7) . . . . ?
C1 B1 B5 B4 -32.6(3) . . . . ?
C1 B1 B5 B9 -95.7(4) . . . . ?
C1 B1 B5 B6 -132.9(4) . . . . ?
C1 B1 B2 C2 129.2(4) . . . . ?
C1 B1 B2 B3 32.5(4) . . . . ?
C1 B1 B2 B7 95.9(4) . . . . ?
C1 B1 B6 C2 -93.3(4) . . . . ?
C1 B1 B6 B8 -60.4(4) . . . . ?
C1 B1 B6 B9 3.6(5) . . . . ?
C1 B1 B6 B5 40.6(3) . . . . ?
C1 B4 B10 N2 152.4(4) . . . . ?
C1 B4 B10 B8 -61.1(4) . . . . ?
C1 B4 B10 B3 39.1(3) . . . . ?
C1 B4 B10 B9 -98.7(4) . . . . ?
C1 B4 B10 B7 1.7(4) . . . . ?
C1 B4 B3 B10 -134.3(4) . . . . ?
C1 B4 B3 B7 -95.6(4) . . . . ?
C1 B4 B3 B2 -32.7(4) . . . . ?
C1 B4 B9 N1 -151.6(4) . . . . ?
C1 B4 B9 B8 61.8(5) . . . . ?
C1 B4 B9 B10 99.4(4) . . . . ?
C1 B4 B9 B5 -38.7(3) . . . . ?
C1 B4 B9 B6 -0.3(5) . . . . ?
C1 B4 B5 B1 32.6(4) . . . . ?
C1 B4 B5 B9 134.6(4) . . . . ?
C1 B4 B5 B6 95.6(4) . . . . ?
C1 B3 B7 C2 -0.2(5) . . . . ?
C1 B3 B7 B8 -60.8(4) . . . . ?
C1 B3 B7 B10 -99.3(4) . . . . ?
C1 B3 B7 B2 39.3(3) . . . . ?
C1 B3 B2 C2 -93.9(4) . . . . ?
C1 B3 B2 B1 -32.2(4) . . . . ?
C1 B3 B2 B7 -133.8(4) . . . . ?
C1 B5 B6 C2 -0.4(5) . . . . ?
C1 B5 B6 B1 -39.8(3) . . . . ?
C1 B5 B6 B8 60.6(4) . . . . ?
C1 B5 B6 B9 99.0(4) . . . . ?
C20 O2 C18 C17 173.2(4) . . . . ?
C20 O2 C18 C19 -7.0(6) . . . . ?
C19 C14 C13 C12 179.0(4) . . . . ?
C2 B1 B5 C1 92.9(4) . . . . ?
C2 B1 B5 B4 60.3(5) . . . . ?
C2 B1 B5 B9 -2.8(5) . . . . ?
C2 B1 B5 B6 -39.9(4) . . . . ?
C2 B1 B2 C1 -129.2(4) . . . . ?
C2 B1 B2 B3 -96.7(4) . . . . ?
C2 B1 B2 B7 -33.3(3) . . . . ?
C2 B1 B6 B8 32.9(4) . . . . ?
C2 B1 B6 B9 97.0(4) . . . . ?
C2 B1 B6 B5 133.9(4) . . . . ?
C2 B8 B10 N2 -148.8(4) . . . . ?
C2 B8 B10 B4 62.6(4) . . . . ?
C2 B8 B10 B3 -0.1(4) . . . . ?
C2 B8 B10 B9 100.1(4) . . . . ?
C2 B8 B10 B7 -37.9(3) . . . . ?
C2 B8 B9 N1 149.6(4) . . . . ?
C2 B8 B9 B4 -61.7(5) . . . . ?
C2 B8 B9 B10 -99.3(4) . . . . ?
C2 B8 B9 B5 1.8(5) . . . . ?
C2 B8 B9 B6 39.4(3) . . . . ?
C2 B8 B7 B10 135.9(4) . . . . ?
C2 B8 B7 B3 97.1(4) . . . . ?
C2 B8 B7 B2 33.3(3) . . . . ?
C2 B8 B6 B1 -33.0(3) . . . . ?
C2 B8 B6 B9 -134.8(4) . . . . ?
C2 B8 B6 B5 -96.6(4) . . . . ?
C2 B7 B2 C1 94.1(4) . . . . ?
C2 B7 B2 B1 33.2(3) . . . . ?
C2 B7 B2 B3 133.8(4) . . . . ?
B1 C1 B4 B10 67.5(5) . . . . ?
B1 C1 B4 B3 107.3(4) . . . . ?
B1 C1 B4 B9 2.8(5) . . . . ?
B1 C1 B4 B5 -36.5(4) . . . . ?
B1 C1 B3 B4 -106.6(4) . . . . ?
B1 C1 B3 B10 -66.8(5) . . . . ?
B1 C1 B3 B7 -3.8(5) . . . . ?
B1 C1 B3 B2 36.1(4) . . . . ?
B1 C1 B5 B4 142.7(4) . . . . ?
B1 C1 B5 B9 103.2(4) . . . . ?
B1 C1 B5 B6 40.7(3) . . . . ?
B1 C1 B2 C2 -42.6(4) . . . . ?
B1 C1 B2 B3 -143.5(4) . . . . ?
B1 C1 B2 B7 -103.4(4) . . . . ?
B1 C2 B8 B10 -68.6(5) . . . . ?
B1 C2 B8 B9 -3.9(5) . . . . ?
B1 C2 B8 B7 -107.3(4) . . . . ?
B1 C2 B8 B6 35.9(4) . . . . ?
B1 C2 B7 B8 105.3(4) . . . . ?
B1 C2 B7 B10 66.8(5) . . . . ?
B1 C2 B7 B3 4.0(5) . . . . ?
B1 C2 B7 B2 -36.5(4) . . . . ?
B1 C2 B2 C1 42.2(4) . . . . ?
B1 C2 B2 B3 102.7(4) . . . . ?
B1 C2 B2 B7 142.8(4) . . . . ?
B1 C2 B6 B8 -142.5(4) . . . . ?
B1 C2 B6 B9 -102.7(4) . . . . ?
B1 C2 B6 B5 -40.2(4) . . . . ?
B1 B5 B6 C2 39.5(4) . . . . ?
B1 B5 B6 B8 100.4(4) . . . . ?
B1 B5 B6 B9 138.9(4) . . . . ?
B8 C2 B1 C1 64.9(5) . . . . ?
B8 C2 B1 B5 4.2(5) . . . . ?
B8 C2 B1 B2 107.1(4) . . . . ?
B8 C2 B1 B6 -36.0(4) . . . . ?
B8 C2 B7 B10 -38.6(3) . . . . ?
B8 C2 B7 B3 -101.3(4) . . . . ?
B8 C2 B7 B2 -141.9(4) . . . . ?
B8 C2 B2 C1 -63.0(5) . . . . ?
B8 C2 B2 B1 -105.2(4) . . . . ?
B8 C2 B2 B3 -2.5(6) . . . . ?
B8 C2 B2 B7 37.6(4) . . . . ?
B8 C2 B6 B1 142.5(4) . . . . ?
B8 C2 B6 B9 39.8(3) . . . . ?
B8 C2 B6 B5 102.3(4) . . . . ?
B8 B10 B3 C1 59.6(4) . . . . ?
B8 B10 B3 B4 98.7(4) . . . . ?
B8 B10 B3 B7 -38.4(3) . . . . ?
B8 B10 B3 B2 -1.4(5) . . . . ?
B8 B10 B9 N1 108.6(5) . . . . ?
B8 B10 B9 B4 -136.6(4) . . . . ?
B8 B10 B9 B5 -98.9(4) . . . . ?
B8 B10 B9 B6 -36.3(3) . . . . ?
B8 B10 B7 C2 37.7(4) . . . . ?
B8 B10 B7 B3 136.5(4) . . . . ?
B8 B10 B7 B2 98.9(4) . . . . ?
B8 B9 B5 C1 -60.2(4) . . . . ?
B8 B9 B5 B1 0.6(5) . . . . ?
B8 B9 B5 B4 -98.9(4) . . . . ?
B8 B9 B5 B6 37.5(3) . . . . ?
B8 B9 B6 C2 -38.7(3) . . . . ?
B8 B9 B6 B1 -100.2(4) . . . . ?
B8 B9 B6 B5 -137.2(4) . . . . ?
B8 B7 B2 C1 60.9(4) . . . . ?
B8 B7 B2 C2 -33.2(3) . . . . ?
B8 B7 B2 B1 0.0(5) . . . . ?
B8 B7 B2 B3 100.7(4) . . . . ?
B4 C1 B1 C2 -64.9(5) . . . . ?
B4 C1 B1 B5 36.9(4) . . . . ?
B4 C1 B1 B2 -106.7(4) . . . . ?
B4 C1 B1 B6 -4.1(5) . . . . ?
B4 C1 B3 B10 39.8(3) . . . . ?
B4 C1 B3 B7 102.8(4) . . . . ?
B4 C1 B3 B2 142.7(4) . . . . ?
B4 C1 B5 B1 -142.7(4) . . . . ?
B4 C1 B5 B9 -39.4(3) . . . . ?
B4 C1 B5 B6 -101.9(4) . . . . ?
B4 C1 B2 C2 64.4(5) . . . . ?
B4 C1 B2 B1 107.0(4) . . . . ?
B4 C1 B2 B3 -36.5(4) . . . . ?
B4 C1 B2 B7 3.6(5) . . . . ?
B4 B10 B3 C1 -39.1(3) . . . . ?
B4 B10 B3 B7 -137.1(4) . . . . ?
B4 B10 B3 B2 -100.1(4) . . . . ?
B4 B10 B9 N1 -114.8(5) . . . . ?
B4 B10 B9 B8 136.6(4) . . . . ?
B4 B10 B9 B5 37.7(3) . . . . ?
B4 B10 B9 B6 100.3(4) . . . . ?
B4 B10 B7 C2 -60.8(4) . . . . ?
B4 B10 B7 B8 -98.6(4) . . . . ?
B4 B10 B7 B3 38.0(3) . . . . ?
B4 B10 B7 B2 0.3(5) . . . . ?
B4 B3 B7 C2 60.8(5) . . . . ?
B4 B3 B7 B8 0.2(5) . . . . ?
B4 B3 B7 B10 -38.3(3) . . . . ?
B4 B3 B7 B2 100.3(4) . . . . ?
B4 B3 B2 C1 32.8(3) . . . . ?
B4 B3 B2 C2 -61.0(5) . . . . ?
B4 B3 B2 B1 0.6(5) . . . . ?
B4 B3 B2 B7 -100.9(4) . . . . ?
B4 B9 B5 C1 38.7(3) . . . . ?
B4 B9 B5 B1 99.5(4) . . . . ?
B4 B9 B5 B6 136.4(4) . . . . ?
B4 B9 B6 C2 59.4(4) . . . . ?
B4 B9 B6 B1 -2.1(5) . . . . ?
B4 B9 B6 B8 98.1(4) . . . . ?
B4 B9 B6 B5 -39.1(3) . . . . ?
B4 B5 B6 C2 -60.8(5) . . . . ?
B4 B5 B6 B1 -100.3(4) . . . . ?
B4 B5 B6 B8 0.1(5) . . . . ?
B4 B5 B6 B9 38.6(3) . . . . ?
B10 N2 C15 C16 8.5(7) . . . . ?
B10 N2 C15 C14 -172.9(4) . . . . ?
B10 N2 C12 C13 173.6(4) . . . . ?
B10 B8 B9 N1 -111.1(5) . . . . ?
B10 B8 B9 B4 37.6(4) . . . . ?
B10 B8 B9 B5 101.1(4) . . . . ?
B10 B8 B9 B6 138.7(4) . . . . ?
B10 B8 B7 C2 -135.9(4) . . . . ?
B10 B8 B7 B3 -38.8(4) . . . . ?
B10 B8 B7 B2 -102.6(4) . . . . ?
B10 B8 B6 C2 96.5(4) . . . . ?
B10 B8 B6 B1 63.4(5) . . . . ?
B10 B8 B6 B9 -38.3(3) . . . . ?
B10 B8 B6 B5 -0.1(5) . . . . ?
B10 B4 B3 C1 134.3(4) . . . . ?
B10 B4 B3 B7 38.7(3) . . . . ?
B10 B4 B3 B2 101.6(4) . . . . ?
B10 B4 B9 N1 109.0(5) . . . . ?
B10 B4 B9 B8 -37.7(3) . . . . ?
B10 B4 B9 B5 -138.1(3) . . . . ?
B10 B4 B9 B6 -99.7(4) . . . . ?
B10 B4 B5 C1 -95.7(4) . . . . ?
B10 B4 B5 B1 -63.1(5) . . . . ?
B10 B4 B5 B9 38.8(3) . . . . ?
B10 B4 B5 B6 -0.1(5) . . . . ?
B10 B3 B7 C2 99.1(4) . . . . ?
B10 B3 B7 B8 38.5(3) . . . . ?
B10 B3 B7 B2 138.5(4) . . . . ?
B10 B3 B2 C1 96.2(4) . . . . ?
B10 B3 B2 C2 2.3(5) . . . . ?
B10 B3 B2 B1 64.0(5) . . . . ?
B10 B3 B2 B7 -37.6(3) . . . . ?
B10 B9 B5 C1 1.8(4) . . . . ?
B10 B9 B5 B1 62.6(4) . . . . ?
B10 B9 B5 B4 -36.9(3) . . . . ?
B10 B9 B5 B6 99.5(4) . . . . ?
B10 B9 B6 C2 -2.5(5) . . . . ?
B10 B9 B6 B1 -64.0(4) . . . . ?
B10 B9 B6 B8 36.2(3) . . . . ?
B10 B9 B6 B5 -101.0(4) . . . . ?
B10 B7 B2 C1 -2.2(5) . . . . ?
B10 B7 B2 C2 -96.3(4) . . . . ?
B10 B7 B2 B1 -63.2(5) . . . . ?
B10 B7 B2 B3 37.5(3) . . . . ?
B3 C1 B1 C2 5.9(5) . . . . ?
B3 C1 B1 B5 107.6(4) . . . . ?
B3 C1 B1 B2 -35.9(4) . . . . ?
B3 C1 B1 B6 66.6(5) . . . . ?
B3 C1 B4 B10 -39.9(3) . . . . ?
B3 C1 B4 B9 -104.5(4) . . . . ?
B3 C1 B4 B5 -143.8(4) . . . . ?
B3 C1 B5 B1 -106.8(4) . . . . ?
B3 C1 B5 B4 35.9(4) . . . . ?
B3 C1 B5 B9 -3.6(5) . . . . ?
B3 C1 B5 B6 -66.1(5) . . . . ?
B3 C1 B2 C2 100.9(4) . . . . ?
B3 C1 B2 B1 143.5(4) . . . . ?
B3 C1 B2 B7 40.1(3) . . . . ?
B3 B4 B10 N2 113.4(5) . . . . ?
B3 B4 B10 B8 -100.1(3) . . . . ?
B3 B4 B10 B9 -137.7(4) . . . . ?
B3 B4 B10 B7 -37.4(3) . . . . ?
B3 B4 B9 N1 147.2(4) . . . . ?
B3 B4 B9 B8 0.6(5) . . . . ?
B3 B4 B9 B10 38.2(3) . . . . ?
B3 B4 B9 B5 -99.9(4) . . . . ?
B3 B4 B9 B6 -61.4(5) . . . . ?
B3 B4 B5 C1 -31.9(3) . . . . ?
B3 B4 B5 B1 0.7(5) . . . . ?
B3 B4 B5 B9 102.6(4) . . . . ?
B3 B4 B5 B6 63.7(4) . . . . ?
B3 B10 B9 N1 -152.3(4) . . . . ?
B3 B10 B9 B8 99.1(4) . . . . ?
B3 B10 B9 B4 -37.5(3) . . . . ?
B3 B10 B9 B5 0.2(4) . . . . ?
B3 B10 B9 B6 62.8(4) . . . . ?
B3 B10 B7 C2 -98.8(4) . . . . ?
B3 B10 B7 B8 -136.5(4) . . . . ?
B3 B10 B7 B2 -37.6(4) . . . . ?
B3 B7 B2 C1 -39.7(3) . . . . ?
B3 B7 B2 C2 -133.8(4) . . . . ?
B3 B7 B2 B1 -100.7(4) . . . . ?
B9 N1 C3 C4 -177.5(5) . . . . ?
B9 N1 C6 C7 -1.4(8) . . . . ?
B9 N1 C6 C5 177.7(4) . . . . ?
B9 B8 B10 N2 111.1(4) . . . . ?
B9 B8 B10 B4 -37.5(3) . . . . ?
B9 B8 B10 B3 -100.2(4) . . . . ?
B9 B8 B10 B7 -137.9(4) . . . . ?
B9 B8 B7 C2 -96.9(4) . . . . ?
B9 B8 B7 B10 38.9(4) . . . . ?
B9 B8 B7 B3 0.1(5) . . . . ?
B9 B8 B7 B2 -63.7(5) . . . . ?
B9 B8 B6 C2 134.8(4) . . . . ?
B9 B8 B6 B1 101.8(4) . . . . ?
B9 B8 B6 B5 38.3(3) . . . . ?
B9 B4 B10 N2 -108.9(5) . . . . ?
B9 B4 B10 B8 37.6(3) . . . . ?
B9 B4 B10 B3 137.7(4) . . . . ?
B9 B4 B10 B7 100.4(4) . . . . ?
B9 B4 B3 C1 95.1(4) . . . . ?
B9 B4 B3 B10 -39.2(4) . . . . ?
B9 B4 B3 B7 -0.5(5) . . . . ?
B9 B4 B3 B2 62.4(5) . . . . ?
B9 B4 B5 C1 -134.6(4) . . . . ?
B9 B4 B5 B1 -101.9(4) . . . . ?
B9 B4 B5 B6 -38.9(4) . . . . ?
B9 B10 B3 C1 -2.2(4) . . . . ?
B9 B10 B3 B4 36.9(3) . . . . ?
B9 B10 B3 B7 -100.2(4) . . . . ?
B9 B10 B3 B2 -63.1(4) . . . . ?
B9 B10 B7 C2 0.8(5) . . . . ?
B9 B10 B7 B8 -36.9(3) . . . . ?
B9 B10 B7 B3 99.6(4) . . . . ?
B9 B10 B7 B2 62.0(4) . . . . ?
B9 B5 B6 C2 -99.4(4) . . . . ?
B9 B5 B6 B1 -138.9(4) . . . . ?
B9 B5 B6 B8 -38.5(3) . . . . ?
B7 C2 B1 C1 -5.9(5) . . . . ?
B7 C2 B1 B5 -66.7(5) . . . . ?
B7 C2 B1 B2 36.2(4) . . . . ?
B7 C2 B1 B6 -106.9(4) . . . . ?
B7 C2 B8 B10 38.8(3) . . . . ?
B7 C2 B8 B9 103.5(4) . . . . ?
B7 C2 B8 B6 143.3(4) . . . . ?
B7 C2 B2 C1 -100.6(4) . . . . ?
B7 C2 B2 B1 -142.8(4) . . . . ?
B7 C2 B2 B3 -40.1(4) . . . . ?
B7 C2 B6 B1 106.0(4) . . . . ?
B7 C2 B6 B8 -36.5(4) . . . . ?
B7 C2 B6 B9 3.4(5) . . . . ?
B7 C2 B6 B5 65.8(5) . . . . ?
B7 B8 B10 N2 -110.9(4) . . . . ?
B7 B8 B10 B4 100.4(4) . . . . ?
B7 B8 B10 B3 37.8(3) . . . . ?
B7 B8 B10 B9 137.9(4) . . . . ?
B7 B8 B9 N1 -149.1(4) . . . . ?
B7 B8 B9 B4 -0.4(5) . . . . ?
B7 B8 B9 B10 -38.0(4) . . . . ?
B7 B8 B9 B5 63.1(5) . . . . ?
B7 B8 B9 B6 100.7(4) . . . . ?
B7 B8 B6 C2 32.4(3) . . . . ?
B7 B8 B6 B1 -0.6(5) . . . . ?
B7 B8 B6 B9 -102.4(4) . . . . ?
B7 B8 B6 B5 -64.1(5) . . . . ?
B7 B10 B3 C1 98.0(4) . . . . ?
B7 B10 B3 B4 137.1(4) . . . . ?
B7 B10 B3 B2 37.0(4) . . . . ?
B7 B10 B9 N1 146.0(4) . . . . ?
B7 B10 B9 B8 37.4(4) . . . . ?
B7 B10 B9 B4 -99.2(4) . . . . ?
B7 B10 B9 B5 -61.5(4) . . . . ?
B7 B10 B9 B6 1.1(5) . . . . ?
B7 B3 B2 C1 133.8(4) . . . . ?
B7 B3 B2 C2 39.9(4) . . . . ?
B7 B3 B2 B1 101.6(4) . . . . ?
B5 C1 B1 C2 -101.7(4) . . . . ?
B5 C1 B1 B2 -143.5(4) . . . . ?
B5 C1 B1 B6 -41.0(3) . . . . ?
B5 C1 B4 B10 104.0(4) . . . . ?
B5 C1 B4 B3 143.8(4) . . . . ?
B5 C1 B4 B9 39.3(3) . . . . ?
B5 C1 B3 B4 -36.0(4) . . . . ?
B5 C1 B3 B10 3.7(5) . . . . ?
B5 C1 B3 B7 66.8(5) . . . . ?
B5 C1 B3 B2 106.7(4) . . . . ?
B5 C1 B2 C2 -6.8(5) . . . . ?
B5 C1 B2 B1 35.8(4) . . . . ?
B5 C1 B2 B3 -107.7(4) . . . . ?
B5 C1 B2 B7 -67.6(5) . . . . ?
B5 B1 B2 C1 -32.7(4) . . . . ?
B5 B1 B2 C2 96.5(4) . . . . ?
B5 B1 B2 B3 -0.2(5) . . . . ?
B5 B1 B2 B7 63.2(5) . . . . ?
B5 B1 B6 C2 -133.9(4) . . . . ?
B5 B1 B6 B8 -101.0(4) . . . . ?
B5 B1 B6 B9 -37.0(4) . . . . ?
B5 B4 B10 N2 -146.4(4) . . . . ?
B5 B4 B10 B8 0.1(4) . . . . ?
B5 B4 B10 B3 100.2(4) . . . . ?
B5 B4 B10 B9 -37.6(3) . . . . ?
B5 B4 B10 B7 62.8(4) . . . . ?
B5 B4 B3 C1 31.9(3) . . . . ?
B5 B4 B3 B10 -102.5(4) . . . . ?
B5 B4 B3 B7 -63.7(4) . . . . ?
B5 B4 B3 B2 -0.8(5) . . . . ?
B5 B4 B9 N1 -112.9(5) . . . . ?
B5 B4 B9 B8 100.5(4) . . . . ?
B5 B4 B9 B10 138.1(3) . . . . ?
B5 B4 B9 B6 38.5(3) . . . . ?
B5 B9 B6 C2 98.5(4) . . . . ?
B5 B9 B6 B1 37.0(4) . . . . ?
B5 B9 B6 B8 137.2(4) . . . . ?
C11 O1 C9 C10 -11.9(8) . . . . ?
C11 O1 C9 C8 168.3(5) . . . . ?
B2 C1 B1 C2 41.8(3) . . . . ?
B2 C1 B1 B5 143.5(4) . . . . ?
B2 C1 B1 B6 102.6(4) . . . . ?
B2 C1 B4 B10 -3.4(5) . . . . ?
B2 C1 B4 B3 36.5(4) . . . . ?
B2 C1 B4 B9 -68.1(5) . . . . ?
B2 C1 B4 B5 -107.4(4) . . . . ?
B2 C1 B3 B4 -142.7(4) . . . . ?
B2 C1 B3 B10 -103.0(4) . . . . ?
B2 C1 B3 B7 -39.9(3) . . . . ?
B2 C1 B5 B1 -36.1(4) . . . . ?
B2 C1 B5 B4 106.6(4) . . . . ?
B2 C1 B5 B9 67.2(5) . . . . ?
B2 C1 B5 B6 4.7(5) . . . . ?
B2 C2 B1 C1 -42.2(3) . . . . ?
B2 C2 B1 B5 -102.9(4) . . . . ?
B2 C2 B1 B6 -143.1(4) . . . . ?
B2 C2 B8 B10 1.7(5) . . . . ?
B2 C2 B8 B9 66.4(5) . . . . ?
B2 C2 B8 B7 -37.1(4) . . . . ?
B2 C2 B8 B6 106.2(4) . . . . ?
B2 C2 B7 B8 141.9(4) . . . . ?
B2 C2 B7 B10 103.3(4) . . . . ?
B2 C2 B7 B3 40.6(4) . . . . ?
B2 C2 B6 B1 36.2(4) . . . . ?
B2 C2 B6 B8 -106.3(5) . . . . ?
B2 C2 B6 B9 -66.5(5) . . . . ?
B2 C2 B6 B5 -4.0(6) . . . . ?
B2 B1 B5 C1 32.3(4) . . . . ?
B2 B1 B5 B4 -0.3(5) . . . . ?
B2 B1 B5 B9 -63.4(5) . . . . ?
B2 B1 B5 B6 -100.5(4) . . . . ?
B2 B1 B6 C2 -32.3(3) . . . . ?
B2 B1 B6 B8 0.6(5) . . . . ?
B2 B1 B6 B9 64.7(5) . . . . ?
B2 B1 B6 B5 101.7(4) . . . . ?
B2 B3 B7 C2 -39.4(4) . . . . ?
B2 B3 B7 B8 -100.0(4) . . . . ?
B2 B3 B7 B10 -138.5(4) . . . . ?
B6 C2 B1 C1 101.0(4) . . . . ?
B6 C2 B1 B5 40.2(4) . . . . ?
B6 C2 B1 B2 143.1(4) . . . . ?
B6 C2 B8 B10 -104.5(4) . . . . ?
B6 C2 B8 B9 -39.8(3) . . . . ?
B6 C2 B8 B7 -143.3(4) . . . . ?
B6 C2 B7 B8 35.9(4) . . . . ?
B6 C2 B7 B10 -2.7(5) . . . . ?
B6 C2 B7 B3 -65.4(5) . . . . ?
B6 C2 B7 B2 -106.0(4) . . . . ?
B6 C2 B2 C1 6.5(6) . . . . ?
B6 C2 B2 B1 -35.7(4) . . . . ?
B6 C2 B2 B3 67.0(5) . . . . ?
B6 C2 B2 B7 107.1(4) . . . . ?
B6 B1 B5 C1 132.9(4) . . . . ?
B6 B1 B5 B4 100.2(4) . . . . ?
B6 B1 B5 B9 37.1(4) . . . . ?
B6 B1 B2 C1 -96.2(4) . . . . ?
B6 B1 B2 C2 32.9(4) . . . . ?
B6 B1 B2 B3 -63.8(5) . . . . ?
B6 B1 B2 B7 -0.4(5) . . . . ?
B6 B8 B10 N2 148.7(4) . . . . ?
B6 B8 B10 B4 0.0(5) . . . . ?
B6 B8 B10 B3 -62.6(4) . . . . ?
B6 B8 B10 B9 37.5(4) . . . . ?
B6 B8 B10 B7 -100.4(4) . . . . ?
B6 B8 B9 N1 110.2(5) . . . . ?
B6 B8 B9 B4 -101.1(4) . . . . ?
B6 B8 B9 B10 -138.7(4) . . . . ?
B6 B8 B9 B5 -37.6(4) . . . . ?
B6 B8 B7 C2 -32.9(3) . . . . ?
B6 B8 B7 B10 103.0(4) . . . . ?
B6 B8 B7 B3 64.2(5) . . . . ?
B6 B8 B7 B2 0.4(5) . . . . ?
B6 B9 B5 C1 -97.7(4) . . . . ?
B6 B9 B5 B1 -36.9(4) . . . . ?
B6 B9 B5 B4 -136.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mj23176_0m
_database_code_depnum_ccdc_archive 'CCDC 2323386'
loop_
_audit_author_name
_audit_author_address
'xuebing leng'
;shanghai institute of organic chemistry
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-03-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H22 B10 N2 O4'
_chemical_formula_sum            'C14 H22 B10 N2 O4'
_chemical_formula_weight         390.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6015(3)
_cell_length_b                   10.8533(4)
_cell_length_c                   12.8730(5)
_cell_angle_alpha                104.407(2)
_cell_angle_beta                 96.511(2)
_cell_angle_gamma                91.171(2)
_cell_volume                     1020.70(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6531
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      54.931
_cell_measurement_theta_min      3.664
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1130 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.8455.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14131
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.985
_diffrn_reflns_theta_min         3.663
_diffrn_ambient_temperature      213.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2934
_reflns_number_total             3851
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3851
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0864P)²+0.1667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1565
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C14(H14A,H14B,H14C)
2.c Boron cage BH refined with riding coordinates:
 C1(H1), B2(H2), B3(H3A), B4(H4A), B5(H5A), B6(H6), C7(H7), B8(H8), B11(H11A),
 B12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5480(2) 0.04594(16) 0.74440(11) 0.0867(5) Uani 1 1 d . . . . .
O2 O 0.4945(2) 0.13011(17) 0.91208(12) 0.0918(6) Uani 1 1 d . . . . .
O3 O 0.8540(2) 0.65186(13) 0.68257(12) 0.0732(4) Uani 1 1 d . . . . .
O4 O 0.7879(2) 0.78200(14) 0.83376(12) 0.0776(5) Uani 1 1 d . . . . .
N1 N 0.84139(19) 0.24575(14) 0.78601(11) 0.0518(4) Uani 1 1 d . . . . .
N2 N 0.58581(18) 0.46408(14) 0.71693(12) 0.0519(4) Uani 1 1 d . . . . .
C1 C 0.9166(3) 0.29606(17) 0.48851(15) 0.0550(5) Uani 1 1 d . . . . .
H1 H 1.031883 0.326268 0.453344 0.066 Uiso 1 1 calc R U . . .
B2 B 0.7213(3) 0.2623(2) 0.40875(18) 0.0612(6) Uani 1 1 d . . . . .
H2 H 0.697818 0.266035 0.322909 0.073 Uiso 1 1 calc R U . . .
C3 C 0.9877(3) 0.3142(2) 0.84621(17) 0.0717(6) Uani 1 1 d . . . . .
H3 H 1.077359 0.351912 0.817947 0.086 Uiso 1 1 calc R U . . .
C4 C 0.9848(3) 0.3199(3) 0.95245(18) 0.0812(7) Uani 1 1 d . . . . .
H4 H 1.070676 0.361042 1.009680 0.097 Uiso 1 1 calc R U . . .
C5 C 0.8316(3) 0.2539(2) 0.96071(16) 0.0666(5) Uani 1 1 d . . . . .
H5 H 0.794386 0.242338 1.024989 0.080 Uiso 1 1 calc R U . . .
C6 C 0.7438(2) 0.20820(17) 0.85904(14) 0.0522(4) Uani 1 1 d . . . . .
C2 C 0.5891(3) 0.12132(19) 0.82942(15) 0.0595(5) Uani 1 1 d . . . . .
C8 C 0.3409(4) 0.0427(3) 0.8930(2) 0.1139(11) Uani 1 1 d . . . . .
H8A H 0.252603 0.064137 0.840621 0.171 Uiso 1 1 calc R U . . .
H8B H 0.291336 0.049157 0.960267 0.171 Uiso 1 1 calc R U . . .
H8C H 0.375770 -0.043623 0.865418 0.171 Uiso 1 1 calc R U . . .
C9 C 0.4483(3) 0.4237(2) 0.76242(19) 0.0758(7) Uani 1 1 d . . . . .
H9 H 0.387899 0.343461 0.737015 0.091 Uiso 1 1 calc R U . . .
C10 C 0.4109(3) 0.5150(2) 0.8490(2) 0.0829(8) Uani 1 1 d . . . . .
H10 H 0.322022 0.509473 0.893053 0.100 Uiso 1 1 calc R U . . .
C11 C 0.5287(3) 0.6178(2) 0.86023(16) 0.0663(6) Uani 1 1 d . . . . .
H11 H 0.534328 0.694996 0.913774 0.080 Uiso 1 1 calc R U . . .
C12 C 0.6358(2) 0.58721(17) 0.77940(13) 0.0485(4) Uani 1 1 d . . . . .
C13 C 0.7685(2) 0.67127(17) 0.75747(13) 0.0495(4) Uani 1 1 d . . . . .
C14 C 0.9123(3) 0.8749(2) 0.8188(2) 0.0847(7) Uani 1 1 d . . . . .
H14A H 0.869065 0.903827 0.755537 0.127 Uiso 1 1 calc R U . . .
H14B H 1.025711 0.837149 0.808821 0.127 Uiso 1 1 calc R U . . .
H14C H 0.926508 0.946693 0.881950 0.127 Uiso 1 1 calc R U . . .
B3 B 0.8445(3) 0.1411(2) 0.44683(17) 0.0559(5) Uani 1 1 d . . . . .
H3A H 0.901354 0.066574 0.385861 0.067 Uiso 1 1 calc R U . . .
B4 B 0.9565(3) 0.2033(2) 0.57705(17) 0.0515(5) Uani 1 1 d . . . . .
H4A H 1.088465 0.170879 0.602111 0.062 Uiso 1 1 calc R U . . .
B5 B 0.9012(3) 0.36569(19) 0.62040(16) 0.0480(5) Uani 1 1 d . . . . .
H5A H 0.997527 0.438815 0.674067 0.058 Uiso 1 1 calc R U . . .
B6 B 0.7546(3) 0.4026(2) 0.51463(17) 0.0560(5) Uani 1 1 d . . . . .
H6 H 0.754750 0.498551 0.498714 0.067 Uiso 1 1 calc R U . . .
C7 C 0.6283(2) 0.15352(17) 0.46172(14) 0.0536(5) Uani 1 1 d . . . . .
H7 H 0.533490 0.080277 0.406794 0.064 Uiso 1 1 calc R U . . .
B8 B 0.7611(3) 0.1061(2) 0.55877(16) 0.0499(5) Uani 1 1 d . . . . .
H8 H 0.760504 0.008566 0.571308 0.060 Uiso 1 1 calc R U . . .
B9 B 0.7965(2) 0.24497(19) 0.66914(15) 0.0454(4) Uani 1 1 d . . . . .
B10 B 0.6703(2) 0.37248(18) 0.63055(16) 0.0463(5) Uani 1 1 d . . . . .
B11 B 0.5595(3) 0.3060(2) 0.49738(17) 0.0564(5) Uani 1 1 d . . . . .
H11A H 0.427893 0.337278 0.470272 0.068 Uiso 1 1 calc R U . . .
B12 B 0.5848(3) 0.20960(19) 0.59060(16) 0.0488(5) Uani 1 1 d . . . . .
H12 H 0.468444 0.178665 0.624361 0.059 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
O1 C2 1.196(2) . ?
O2 C2 1.336(2) . ?
O2 C8 1.448(3) . ?
O3 C13 1.201(2) . ?
O4 C13 1.343(2) . ?
O4 C14 1.431(3) . ?
N1 C3 1.369(2) . ?
N1 C6 1.392(2) . ?
N1 B9 1.502(2) . ?
N2 C9 1.370(2) . ?
N2 C12 1.397(2) . ?
N2 B10 1.508(2) . ?
C1 H1 1.1100 . ?
C1 B2 1.684(3) . ?
C1 B3 1.692(3) . ?
C1 B4 1.706(3) . ?
C1 B5 1.696(3) . ?
C1 B6 1.710(3) . ?
B2 H2 1.1100 . ?
B2 B3 1.765(3) . ?
B2 B6 1.764(3) . ?
B2 C7 1.684(3) . ?
B2 B11 1.764(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.356(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.367(3) . ?
C6 C2 1.446(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9 0.9400 . ?
C9 C10 1.356(3) . ?
C10 H10 0.9400 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9400 . ?
C11 C12 1.374(2) . ?
C12 C13 1.444(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
B3 H3A 1.1100 . ?
B3 B4 1.755(3) . ?
B3 C7 1.681(3) . ?
B3 B8 1.759(3) . ?
B4 H4A 1.1100 . ?
B4 B5 1.786(3) . ?
B4 B8 1.763(3) . ?
B4 B9 1.781(3) . ?
B5 H5A 1.1100 . ?
B5 B6 1.789(3) . ?
B5 B9 1.796(3) . ?
B5 B10 1.776(3) . ?
B6 H6 1.1100 . ?
B6 B10 1.788(3) . ?
B6 B11 1.759(3) . ?
C7 H7 1.1100 . ?
C7 B8 1.703(3) . ?
C7 B11 1.713(3) . ?
C7 B12 1.692(2) . ?
B8 H8 1.1100 . ?
B8 B9 1.787(3) . ?
B8 B12 1.783(3) . ?
B9 B10 1.836(3) . ?
B9 B12 1.780(3) . ?
B10 B11 1.789(3) . ?
B10 B12 1.799(3) . ?
B11 H11A 1.1100 . ?
B11 B12 1.775(3) . ?
B12 H12 1.1100 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O2 C8 116.22(17) . . ?
C13 O4 C14 116.07(16) . . ?
C3 N1 C6 106.06(15) . . ?
C3 N1 B9 120.62(16) . . ?
C6 N1 B9 132.09(15) . . ?
C9 N2 C12 105.68(14) . . ?
C9 N2 B10 120.64(15) . . ?
C12 N2 B10 132.75(14) . . ?
B2 C1 H1 117.8 . . ?
B2 C1 B3 63.04(13) . . ?
B2 C1 B4 114.81(15) . . ?
B2 C1 B5 114.92(14) . . ?
B2 C1 B6 62.62(12) . . ?
B3 C1 H1 117.8 . . ?
B3 C1 B4 62.19(12) . . ?
B3 C1 B5 114.79(15) . . ?
B3 C1 B6 115.35(15) . . ?
B4 C1 H1 117.3 . . ?
B4 C1 B6 116.08(14) . . ?
B5 C1 H1 117.3 . . ?
B5 C1 B4 63.32(11) . . ?
B5 C1 B6 63.37(12) . . ?
B6 C1 H1 116.9 . . ?
C1 B2 H2 125.6 . . ?
C1 B2 B3 58.69(12) . . ?
C1 B2 B6 59.41(12) . . ?
C1 B2 B11 104.82(14) . . ?
B3 B2 H2 120.9 . . ?
B6 B2 H2 121.4 . . ?
B6 B2 B3 109.09(16) . . ?
C7 B2 C1 100.85(16) . . ?
C7 B2 H2 125.5 . . ?
C7 B2 B3 58.27(12) . . ?
C7 B2 B6 105.37(15) . . ?
C7 B2 B11 59.50(12) . . ?
B11 B2 H2 121.8 . . ?
B11 B2 B3 108.63(16) . . ?
B11 B2 B6 59.82(12) . . ?
N1 C3 H3 124.8 . . ?
C4 C3 N1 110.3(2) . . ?
C4 C3 H3 124.8 . . ?
C3 C4 H4 126.5 . . ?
C3 C4 C5 107.07(18) . . ?
C5 C4 H4 126.5 . . ?
C4 C5 H5 126.0 . . ?
C6 C5 C4 108.07(19) . . ?
C6 C5 H5 126.0 . . ?
N1 C6 C2 124.82(15) . . ?
C5 C6 N1 108.45(17) . . ?
C5 C6 C2 126.24(18) . . ?
O1 C2 O2 121.61(18) . . ?
O1 C2 C6 126.84(18) . . ?
O2 C2 C6 111.50(16) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9 124.6 . . ?
C10 C9 N2 110.89(19) . . ?
C10 C9 H9 124.6 . . ?
C9 C10 H10 126.5 . . ?
C9 C10 C11 106.94(18) . . ?
C11 C10 H10 126.5 . . ?
C10 C11 H11 126.0 . . ?
C12 C11 C10 108.04(17) . . ?
C12 C11 H11 126.0 . . ?
N2 C12 C13 125.53(15) . . ?
C11 C12 N2 108.45(16) . . ?
C11 C12 C13 125.87(16) . . ?
O3 C13 O4 121.25(17) . . ?
O3 C13 C12 127.79(16) . . ?
O4 C13 C12 110.96(15) . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 B3 B2 58.27(13) . . ?
C1 B3 H3A 125.6 . . ?
C1 B3 B4 59.30(12) . . ?
C1 B3 B8 105.40(14) . . ?
B2 B3 H3A 121.1 . . ?
B4 B3 B2 108.48(15) . . ?
B4 B3 H3A 121.7 . . ?
B4 B3 B8 60.21(12) . . ?
C7 B3 C1 100.67(14) . . ?
C7 B3 B2 58.45(13) . . ?
C7 B3 H3A 125.7 . . ?
C7 B3 B4 104.93(14) . . ?
C7 B3 B8 59.29(12) . . ?
B8 B3 B2 108.83(15) . . ?
B8 B3 H3A 121.4 . . ?
C1 B4 B3 58.52(12) . . ?
C1 B4 H4A 125.1 . . ?
C1 B4 B5 58.08(11) . . ?
C1 B4 B8 104.64(15) . . ?
C1 B4 B9 104.97(14) . . ?
B3 B4 H4A 121.6 . . ?
B3 B4 B5 107.45(15) . . ?
B3 B4 B8 60.01(12) . . ?
B3 B4 B9 108.59(14) . . ?
B5 B4 H4A 121.7 . . ?
B8 B4 H4A 122.1 . . ?
B8 B4 B5 108.32(13) . . ?
B8 B4 B9 60.57(11) . . ?
B9 B4 H4A 121.7 . . ?
B9 B4 B5 60.46(11) . . ?
C1 B5 B4 58.61(11) . . ?
C1 B5 H5A 125.0 . . ?
C1 B5 B6 58.70(11) . . ?
C1 B5 B9 104.74(14) . . ?
C1 B5 B10 105.29(14) . . ?
B4 B5 H5A 121.3 . . ?
B4 B5 B6 108.34(14) . . ?
B4 B5 B9 59.64(11) . . ?
B6 B5 H5A 121.1 . . ?
B6 B5 B9 109.38(14) . . ?
B9 B5 H5A 121.6 . . ?
B10 B5 B4 109.40(14) . . ?
B10 B5 H5A 121.2 . . ?
B10 B5 B6 60.18(12) . . ?
B10 B5 B9 61.85(11) . . ?
C1 B6 B2 57.97(12) . . ?
C1 B6 B5 57.93(11) . . ?
C1 B6 H6 125.5 . . ?
C1 B6 B10 104.21(15) . . ?
C1 B6 B11 103.93(15) . . ?
B2 B6 B5 106.64(15) . . ?
B2 B6 H6 121.8 . . ?
B2 B6 B10 108.43(16) . . ?
B5 B6 H6 122.5 . . ?
B10 B6 B5 59.55(11) . . ?
B10 B6 H6 122.0 . . ?
B11 B6 B2 60.08(13) . . ?
B11 B6 B5 107.23(15) . . ?
B11 B6 H6 122.4 . . ?
B11 B6 B10 60.58(12) . . ?
B2 C7 H7 117.5 . . ?
B2 C7 B8 115.59(15) . . ?
B2 C7 B11 62.57(13) . . ?
B2 C7 B12 114.68(14) . . ?
B3 C7 B2 63.27(13) . . ?
B3 C7 H7 117.5 . . ?
B3 C7 B8 62.63(12) . . ?
B3 C7 B11 115.28(15) . . ?
B3 C7 B12 114.87(14) . . ?
B8 C7 H7 116.8 . . ?
B8 C7 B11 116.01(13) . . ?
B11 C7 H7 117.2 . . ?
B12 C7 H7 117.7 . . ?
B12 C7 B8 63.39(11) . . ?
B12 C7 B11 62.86(12) . . ?
B3 B8 B4 59.78(12) . . ?
B3 B8 H8 121.9 . . ?
B3 B8 B9 108.13(15) . . ?
B3 B8 B12 106.72(15) . . ?
B4 B8 H8 122.8 . . ?
B4 B8 B9 60.23(11) . . ?
B4 B8 B12 107.03(14) . . ?
C7 B8 B3 58.08(12) . . ?
C7 B8 B4 103.68(15) . . ?
C7 B8 H8 125.4 . . ?
C7 B8 B9 104.39(14) . . ?
C7 B8 B12 58.00(11) . . ?
B9 B8 H8 122.0 . . ?
B12 B8 H8 122.3 . . ?
B12 B8 B9 59.83(10) . . ?
N1 B9 B4 120.52(15) . . ?
N1 B9 B5 118.11(14) . . ?
N1 B9 B8 125.63(16) . . ?
N1 B9 B10 120.67(14) . . ?
N1 B9 B12 127.05(15) . . ?
B4 B9 B5 59.90(11) . . ?
B4 B9 B8 59.21(11) . . ?
B4 B9 B10 106.99(14) . . ?
B4 B9 B12 106.36(13) . . ?
B5 B9 B10 58.56(11) . . ?
B8 B9 B5 106.82(14) . . ?
B8 B9 B10 107.94(13) . . ?
B12 B9 B5 105.48(14) . . ?
B12 B9 B8 59.99(10) . . ?
B12 B9 B10 59.64(11) . . ?
N2 B10 B5 125.62(14) . . ?
N2 B10 B6 128.14(16) . . ?
N2 B10 B9 118.04(15) . . ?
N2 B10 B11 123.01(15) . . ?
N2 B10 B12 117.70(14) . . ?
B5 B10 B6 60.27(11) . . ?
B5 B10 B9 59.59(11) . . ?
B5 B10 B11 106.49(13) . . ?
B5 B10 B12 105.50(13) . . ?
B6 B10 B9 107.66(13) . . ?
B6 B10 B11 58.93(12) . . ?
B6 B10 B12 106.00(13) . . ?
B11 B10 B9 106.57(13) . . ?
B11 B10 B12 59.30(12) . . ?
B12 B10 B9 58.65(11) . . ?
B2 B11 B10 108.38(15) . . ?
B2 B11 H11A 122.0 . . ?
B2 B11 B12 106.84(15) . . ?
B6 B11 B2 60.10(13) . . ?
B6 B11 B10 60.50(11) . . ?
B6 B11 H11A 122.1 . . ?
B6 B11 B12 108.28(15) . . ?
C7 B11 B2 57.93(12) . . ?
C7 B11 B6 104.39(15) . . ?
C7 B11 B10 104.95(14) . . ?
C7 B11 H11A 125.3 . . ?
C7 B11 B12 58.00(11) . . ?
B10 B11 H11A 121.6 . . ?
B12 B11 B10 60.63(11) . . ?
B12 B11 H11A 121.8 . . ?
C7 B12 B8 58.61(11) . . ?
C7 B12 B9 105.14(13) . . ?
C7 B12 B10 105.40(15) . . ?
C7 B12 B11 59.15(11) . . ?
C7 B12 H12 124.8 . . ?
B8 B12 B10 109.74(14) . . ?
B8 B12 H12 120.9 . . ?
B9 B12 B8 60.19(11) . . ?
B9 B12 B10 61.71(11) . . ?
B9 B12 H12 121.4 . . ?
B10 B12 H12 121.3 . . ?
B11 B12 B8 108.97(14) . . ?
B11 B12 B9 109.63(15) . . ?
B11 B12 B10 60.07(12) . . ?
B11 B12 H12 120.8 . . ?

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
N1 C3 C4 C5 -0.4(3) . . . . ?
N1 C6 C2 O1 20.2(3) . . . . ?
N1 C6 C2 O2 -162.36(19) . . . . ?
N1 B9 B10 N2 -10.7(2) . . . . ?
N1 B9 B10 B5 106.23(17) . . . . ?
N1 B9 B10 B6 144.00(15) . . . . ?
N1 B9 B10 B11 -154.06(15) . . . . ?
N1 B9 B10 B12 -117.67(17) . . . . ?
N1 B9 B12 C7 -153.03(17) . . . . ?
N1 B9 B12 B8 -114.0(2) . . . . ?
N1 B9 B12 B10 107.37(19) . . . . ?
N1 B9 B12 B11 144.85(17) . . . . ?
N2 C9 C10 C11 -0.2(3) . . . . ?
N2 C12 C13 O3 1.8(3) . . . . ?
N2 C12 C13 O4 -178.86(17) . . . . ?
N2 B10 B11 B2 155.59(17) . . . . ?
N2 B10 B11 B6 117.93(19) . . . . ?
N2 B10 B11 C7 -143.77(17) . . . . ?
N2 B10 B11 B12 -105.01(19) . . . . ?
N2 B10 B12 C7 153.26(15) . . . . ?
N2 B10 B12 B8 -145.11(16) . . . . ?
N2 B10 B12 B9 -107.57(17) . . . . ?
N2 B10 B12 B11 113.82(18) . . . . ?
C1 B2 B3 B4 32.90(14) . . . . ?
C1 B2 B3 C7 129.43(14) . . . . ?
C1 B2 B3 B8 96.84(15) . . . . ?
C1 B2 B6 B5 -32.80(14) . . . . ?
C1 B2 B6 B10 -95.55(16) . . . . ?
C1 B2 B6 B11 -133.44(16) . . . . ?
C1 B2 C7 B3 -42.22(13) . . . . ?
C1 B2 C7 B8 -6.49(18) . . . . ?
C1 B2 C7 B11 100.92(14) . . . . ?
C1 B2 C7 B12 64.45(18) . . . . ?
C1 B2 B11 B6 40.28(15) . . . . ?
C1 B2 B11 C7 -94.02(16) . . . . ?
C1 B2 B11 B10 2.4(2) . . . . ?
C1 B2 B11 B12 -61.49(19) . . . . ?
C1 B3 B4 B5 32.60(13) . . . . ?
C1 B3 B4 B8 134.08(14) . . . . ?
C1 B3 B4 B9 96.52(15) . . . . ?
C1 B3 C7 B2 41.96(13) . . . . ?
C1 B3 C7 B8 -101.67(15) . . . . ?
C1 B3 C7 B11 5.9(2) . . . . ?
C1 B3 C7 B12 -64.41(19) . . . . ?
C1 B3 B8 B4 -39.84(13) . . . . ?
C1 B3 B8 C7 93.43(15) . . . . ?
C1 B3 B8 B9 -2.54(19) . . . . ?
C1 B3 B8 B12 60.47(17) . . . . ?
C1 B4 B5 B6 32.49(14) . . . . ?
C1 B4 B5 B9 134.66(15) . . . . ?
C1 B4 B5 B10 96.47(16) . . . . ?
C1 B4 B8 B3 39.28(12) . . . . ?
C1 B4 B8 C7 -0.22(16) . . . . ?
C1 B4 B8 B9 -99.15(14) . . . . ?
C1 B4 B8 B12 -60.50(16) . . . . ?
C1 B4 B9 N1 -145.56(16) . . . . ?
C1 B4 B9 B5 -38.68(13) . . . . ?
C1 B4 B9 B8 98.60(15) . . . . ?
C1 B4 B9 B10 -2.51(17) . . . . ?
C1 B4 B9 B12 60.03(17) . . . . ?
C1 B5 B6 B2 32.81(14) . . . . ?
C1 B5 B6 B10 134.77(15) . . . . ?
C1 B5 B6 B11 95.92(15) . . . . ?
C1 B5 B9 N1 149.74(15) . . . . ?
C1 B5 B9 B4 38.89(13) . . . . ?
C1 B5 B9 B8 1.38(18) . . . . ?
C1 B5 B9 B10 -99.70(15) . . . . ?
C1 B5 B9 B12 -61.32(16) . . . . ?
C1 B5 B10 N2 -156.73(17) . . . . ?
C1 B5 B10 B6 -38.97(13) . . . . ?
C1 B5 B10 B9 98.79(14) . . . . ?
C1 B5 B10 B11 -1.06(18) . . . . ?
C1 B5 B10 B12 60.88(17) . . . . ?
C1 B6 B10 N2 152.21(17) . . . . ?
C1 B6 B10 B5 38.36(13) . . . . ?
C1 B6 B10 B9 0.89(18) . . . . ?
C1 B6 B10 B11 -98.18(15) . . . . ?
C1 B6 B10 B12 -60.64(17) . . . . ?
C1 B6 B11 B2 -39.36(14) . . . . ?
C1 B6 B11 C7 -0.60(18) . . . . ?
C1 B6 B11 B10 98.65(15) . . . . ?
C1 B6 B11 B12 59.96(17) . . . . ?
B2 C1 B3 B4 -143.19(15) . . . . ?
B2 C1 B3 C7 -42.06(14) . . . . ?
B2 C1 B3 B8 -102.90(16) . . . . ?
B2 C1 B4 B3 36.04(14) . . . . ?
B2 C1 B4 B5 -106.69(16) . . . . ?
B2 C1 B4 B8 -3.98(18) . . . . ?
B2 C1 B4 B9 -66.85(17) . . . . ?
B2 C1 B5 B4 106.52(17) . . . . ?
B2 C1 B5 B6 -36.85(16) . . . . ?
B2 C1 B5 B9 67.13(19) . . . . ?
B2 C1 B5 B10 2.8(2) . . . . ?
B2 C1 B6 B5 142.23(16) . . . . ?
B2 C1 B6 B10 103.08(17) . . . . ?
B2 C1 B6 B11 40.42(15) . . . . ?
B2 B3 B4 C1 -32.50(14) . . . . ?
B2 B3 B4 B5 0.1(2) . . . . ?
B2 B3 B4 B8 101.58(16) . . . . ?
B2 B3 B4 B9 64.02(19) . . . . ?
B2 B3 C7 B8 -143.63(15) . . . . ?
B2 B3 C7 B11 -36.08(15) . . . . ?
B2 B3 C7 B12 -106.37(17) . . . . ?
B2 B3 B8 B4 -101.00(16) . . . . ?
B2 B3 B8 C7 32.27(14) . . . . ?
B2 B3 B8 B9 -63.70(18) . . . . ?
B2 B3 B8 B12 -0.69(19) . . . . ?
B2 B6 B10 N2 -147.28(18) . . . . ?
B2 B6 B10 B5 98.87(16) . . . . ?
B2 B6 B10 B9 61.40(18) . . . . ?
B2 B6 B10 B11 -37.67(15) . . . . ?
B2 B6 B10 B12 -0.13(19) . . . . ?
B2 B6 B11 C7 38.76(14) . . . . ?
B2 B6 B11 B10 138.02(16) . . . . ?
B2 B6 B11 B12 99.32(16) . . . . ?
B2 C7 B8 B3 -35.96(14) . . . . ?
B2 C7 B8 B4 4.40(18) . . . . ?
B2 C7 B8 B9 66.67(17) . . . . ?
B2 C7 B8 B12 106.13(16) . . . . ?
B2 C7 B11 B6 -39.83(15) . . . . ?
B2 C7 B11 B10 -102.59(16) . . . . ?
B2 C7 B11 B12 -142.63(16) . . . . ?
B2 C7 B12 B8 -107.55(17) . . . . ?
B2 C7 B12 B9 -67.76(19) . . . . ?
B2 C7 B12 B10 -3.5(2) . . . . ?
B2 C7 B12 B11 36.36(16) . . . . ?
B2 B11 B12 C7 -32.50(14) . . . . ?
B2 B11 B12 B8 -0.38(19) . . . . ?
B2 B11 B12 B9 63.80(17) . . . . ?
B2 B11 B12 B10 101.99(16) . . . . ?
C3 N1 C6 C5 -0.1(2) . . . . ?
C3 N1 C6 C2 -172.44(19) . . . . ?
C3 N1 B9 B4 53.8(2) . . . . ?
C3 N1 B9 B5 -16.1(2) . . . . ?
C3 N1 B9 B8 125.8(2) . . . . ?
C3 N1 B9 B10 -84.3(2) . . . . ?
C3 N1 B9 B12 -157.53(18) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 N1 -0.2(2) . . . . ?
C4 C5 C6 C2 172.1(2) . . . . ?
C5 C6 C2 O1 -150.8(2) . . . . ?
C5 C6 C2 O2 26.6(3) . . . . ?
C6 N1 C3 C4 0.3(3) . . . . ?
C6 N1 B9 B4 -140.87(19) . . . . ?
C6 N1 B9 B5 149.32(18) . . . . ?
C6 N1 B9 B8 -68.8(3) . . . . ?
C6 N1 B9 B10 81.1(2) . . . . ?
C6 N1 B9 B12 7.9(3) . . . . ?
C8 O2 C2 O1 0.5(4) . . . . ?
C8 O2 C2 C6 -177.1(2) . . . . ?
C9 N2 C12 C11 0.1(2) . . . . ?
C9 N2 C12 C13 -175.62(19) . . . . ?
C9 N2 B10 B5 -138.7(2) . . . . ?
C9 N2 B10 B6 143.6(2) . . . . ?
C9 N2 B10 B9 -67.6(2) . . . . ?
C9 N2 B10 B11 69.4(3) . . . . ?
C9 N2 B10 B12 -0.3(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 N2 -0.2(3) . . . . ?
C10 C11 C12 C13 175.5(2) . . . . ?
C11 C12 C13 O3 -173.2(2) . . . . ?
C11 C12 C13 O4 6.2(3) . . . . ?
C12 N2 C9 C10 0.1(3) . . . . ?
C12 N2 B10 B5 28.6(3) . . . . ?
C12 N2 B10 B6 -49.1(3) . . . . ?
C12 N2 B10 B9 99.7(2) . . . . ?
C12 N2 B10 B11 -123.3(2) . . . . ?
C12 N2 B10 B12 166.97(18) . . . . ?
C14 O4 C13 O3 1.3(3) . . . . ?
C14 O4 C13 C12 -178.11(18) . . . . ?
B3 C1 B2 B6 143.54(16) . . . . ?
B3 C1 B2 C7 41.99(12) . . . . ?
B3 C1 B2 B11 103.05(17) . . . . ?
B3 C1 B4 B5 -142.73(15) . . . . ?
B3 C1 B4 B8 -40.02(13) . . . . ?
B3 C1 B4 B9 -102.89(15) . . . . ?
B3 C1 B5 B4 36.16(15) . . . . ?
B3 C1 B5 B6 -107.21(18) . . . . ?
B3 C1 B5 B9 -3.2(2) . . . . ?
B3 C1 B5 B10 -67.52(19) . . . . ?
B3 C1 B6 B2 -35.88(16) . . . . ?
B3 C1 B6 B5 106.35(17) . . . . ?
B3 C1 B6 B10 67.20(19) . . . . ?
B3 C1 B6 B11 4.5(2) . . . . ?
B3 B2 B6 C1 32.50(15) . . . . ?
B3 B2 B6 B5 -0.3(2) . . . . ?
B3 B2 B6 B10 -63.1(2) . . . . ?
B3 B2 B6 B11 -100.94(18) . . . . ?
B3 B2 C7 B8 35.73(14) . . . . ?
B3 B2 C7 B11 143.14(15) . . . . ?
B3 B2 C7 B12 106.67(16) . . . . ?
B3 B2 B11 B6 101.72(18) . . . . ?
B3 B2 B11 C7 -32.58(14) . . . . ?
B3 B2 B11 B10 63.9(2) . . . . ?
B3 B2 B11 B12 -0.1(2) . . . . ?
B3 B4 B5 C1 -32.78(14) . . . . ?
B3 B4 B5 B6 -0.29(19) . . . . ?
B3 B4 B5 B9 101.88(15) . . . . ?
B3 B4 B5 B10 63.69(18) . . . . ?
B3 B4 B8 C7 -39.50(12) . . . . ?
B3 B4 B8 B9 -138.44(15) . . . . ?
B3 B4 B8 B12 -99.78(16) . . . . ?
B3 B4 B9 N1 153.16(16) . . . . ?
B3 B4 B9 B5 -99.96(16) . . . . ?
B3 B4 B9 B8 37.32(14) . . . . ?
B3 B4 B9 B10 -63.80(17) . . . . ?
B3 B4 B9 B12 -1.3(2) . . . . ?
B3 C7 B8 B4 40.36(13) . . . . ?
B3 C7 B8 B9 102.64(15) . . . . ?
B3 C7 B8 B12 142.09(15) . . . . ?
B3 C7 B11 B2 36.34(16) . . . . ?
B3 C7 B11 B6 -3.5(2) . . . . ?
B3 C7 B11 B10 -66.25(19) . . . . ?
B3 C7 B11 B12 -106.29(17) . . . . ?
B3 C7 B12 B8 -36.97(15) . . . . ?
B3 C7 B12 B9 2.8(2) . . . . ?
B3 C7 B12 B10 67.05(19) . . . . ?
B3 C7 B12 B11 106.94(18) . . . . ?
B3 B8 B9 N1 -144.57(16) . . . . ?
B3 B8 B9 B4 -37.10(14) . . . . ?
B3 B8 B9 B5 0.72(18) . . . . ?
B3 B8 B9 B10 62.37(17) . . . . ?
B3 B8 B9 B12 99.20(16) . . . . ?
B3 B8 B12 C7 32.99(13) . . . . ?
B3 B8 B12 B9 -101.61(16) . . . . ?
B3 B8 B12 B10 -63.42(17) . . . . ?
B3 B8 B12 B11 0.66(18) . . . . ?
B4 C1 B2 B3 -35.72(14) . . . . ?
B4 C1 B2 B6 107.82(16) . . . . ?
B4 C1 B2 C7 6.27(18) . . . . ?
B4 C1 B2 B11 67.33(18) . . . . ?
B4 C1 B3 B2 143.19(15) . . . . ?
B4 C1 B3 C7 101.13(15) . . . . ?
B4 C1 B3 B8 40.29(13) . . . . ?
B4 C1 B5 B6 -143.37(15) . . . . ?
B4 C1 B5 B9 -39.39(13) . . . . ?
B4 C1 B5 B10 -103.68(15) . . . . ?
B4 C1 B6 B2 -105.82(18) . . . . ?
B4 C1 B6 B5 36.41(15) . . . . ?
B4 C1 B6 B10 -2.7(2) . . . . ?
B4 C1 B6 B11 -65.40(19) . . . . ?
B4 B3 C7 B2 102.78(16) . . . . ?
B4 B3 C7 B8 -40.85(14) . . . . ?
B4 B3 C7 B11 66.71(19) . . . . ?
B4 B3 C7 B12 -3.6(2) . . . . ?
B4 B3 B8 C7 133.27(15) . . . . ?
B4 B3 B8 B9 37.30(13) . . . . ?
B4 B3 B8 B12 100.31(15) . . . . ?
B4 B5 B6 C1 -32.45(13) . . . . ?
B4 B5 B6 B2 0.4(2) . . . . ?
B4 B5 B6 B10 102.32(15) . . . . ?
B4 B5 B6 B11 63.47(17) . . . . ?
B4 B5 B9 N1 110.85(17) . . . . ?
B4 B5 B9 B8 -37.50(13) . . . . ?
B4 B5 B9 B10 -138.59(14) . . . . ?
B4 B5 B9 B12 -100.21(14) . . . . ?
B4 B5 B10 N2 141.72(18) . . . . ?
B4 B5 B10 B6 -100.53(16) . . . . ?
B4 B5 B10 B9 37.23(13) . . . . ?
B4 B5 B10 B11 -62.62(18) . . . . ?
B4 B5 B10 B12 -0.68(19) . . . . ?
B4 B8 B9 N1 -107.47(18) . . . . ?
B4 B8 B9 B5 37.82(14) . . . . ?
B4 B8 B9 B10 99.47(15) . . . . ?
B4 B8 B9 B12 136.30(16) . . . . ?
B4 B8 B12 C7 95.76(16) . . . . ?
B4 B8 B12 B9 -38.84(14) . . . . ?
B4 B8 B12 B10 -0.65(19) . . . . ?
B4 B8 B12 B11 63.43(17) . . . . ?
B4 B9 B10 N2 -153.66(15) . . . . ?
B4 B9 B10 B5 -36.75(13) . . . . ?
B4 B9 B10 B6 1.02(18) . . . . ?
B4 B9 B10 B11 62.96(17) . . . . ?
B4 B9 B10 B12 99.35(14) . . . . ?
B4 B9 B12 C7 -0.82(19) . . . . ?
B4 B9 B12 B8 38.21(14) . . . . ?
B4 B9 B12 B10 -100.42(15) . . . . ?
B4 B9 B12 B11 -62.94(17) . . . . ?
B5 C1 B2 B3 -106.41(17) . . . . ?
B5 C1 B2 B6 37.13(16) . . . . ?
B5 C1 B2 C7 -64.42(18) . . . . ?
B5 C1 B2 B11 -3.4(2) . . . . ?
B5 C1 B3 B2 106.60(17) . . . . ?
B5 C1 B3 B4 -36.59(15) . . . . ?
B5 C1 B3 C7 64.54(19) . . . . ?
B5 C1 B3 B8 3.7(2) . . . . ?
B5 C1 B4 B3 142.73(15) . . . . ?
B5 C1 B4 B8 102.71(14) . . . . ?
B5 C1 B4 B9 39.83(13) . . . . ?
B5 C1 B6 B2 -142.23(16) . . . . ?
B5 C1 B6 B10 -39.15(13) . . . . ?
B5 C1 B6 B11 -101.81(16) . . . . ?
B5 B4 B8 B3 99.99(16) . . . . ?
B5 B4 B8 C7 60.49(16) . . . . ?
B5 B4 B8 B9 -38.44(14) . . . . ?
B5 B4 B8 B12 0.22(19) . . . . ?
B5 B4 B9 N1 -106.88(18) . . . . ?
B5 B4 B9 B8 137.28(15) . . . . ?
B5 B4 B9 B10 36.16(13) . . . . ?
B5 B4 B9 B12 98.71(15) . . . . ?
B5 B6 B10 N2 113.85(19) . . . . ?
B5 B6 B10 B9 -37.47(13) . . . . ?
B5 B6 B10 B11 -136.54(15) . . . . ?
B5 B6 B10 B12 -99.00(14) . . . . ?
B5 B6 B11 B2 -99.64(16) . . . . ?
B5 B6 B11 C7 -60.87(17) . . . . ?
B5 B6 B11 B10 38.38(12) . . . . ?
B5 B6 B11 B12 -0.31(18) . . . . ?
B5 B9 B10 N2 -116.91(17) . . . . ?
B5 B9 B10 B6 37.77(13) . . . . ?
B5 B9 B10 B11 99.71(15) . . . . ?
B5 B9 B10 B12 136.10(14) . . . . ?
B5 B9 B12 C7 61.73(16) . . . . ?
B5 B9 B12 B8 100.76(14) . . . . ?
B5 B9 B12 B10 -37.87(12) . . . . ?
B5 B9 B12 B11 -0.39(17) . . . . ?
B5 B10 B11 B2 -0.9(2) . . . . ?
B5 B10 B11 B6 -38.53(14) . . . . ?
B5 B10 B11 C7 59.77(18) . . . . ?
B5 B10 B11 B12 98.54(15) . . . . ?
B5 B10 B12 C7 -60.81(17) . . . . ?
B5 B10 B12 B8 0.82(18) . . . . ?
B5 B10 B12 B9 38.36(13) . . . . ?
B5 B10 B12 B11 -100.25(15) . . . . ?
B6 C1 B2 B3 -143.54(16) . . . . ?
B6 C1 B2 C7 -101.55(15) . . . . ?
B6 C1 B2 B11 -40.49(15) . . . . ?
B6 C1 B3 B2 35.73(16) . . . . ?
B6 C1 B3 B4 -107.47(16) . . . . ?
B6 C1 B3 C7 -6.3(2) . . . . ?
B6 C1 B3 B8 -67.18(19) . . . . ?
B6 C1 B4 B3 106.30(17) . . . . ?
B6 C1 B4 B5 -36.43(15) . . . . ?
B6 C1 B4 B8 66.28(18) . . . . ?
B6 C1 B4 B9 3.4(2) . . . . ?
B6 C1 B5 B4 143.37(15) . . . . ?
B6 C1 B5 B9 103.98(15) . . . . ?
B6 C1 B5 B10 39.69(14) . . . . ?
B6 B2 B3 C1 -32.77(15) . . . . ?
B6 B2 B3 B4 0.1(2) . . . . ?
B6 B2 B3 C7 96.65(17) . . . . ?
B6 B2 B3 B8 64.1(2) . . . . ?
B6 B2 C7 B3 -103.23(17) . . . . ?
B6 B2 C7 B8 -67.50(19) . . . . ?
B6 B2 C7 B11 39.91(14) . . . . ?
B6 B2 C7 B12 3.4(2) . . . . ?
B6 B2 B11 C7 -134.30(16) . . . . ?
B6 B2 B11 B10 -37.84(15) . . . . ?
B6 B2 B11 B12 -101.77(16) . . . . ?
B6 B5 B9 N1 -148.75(14) . . . . ?
B6 B5 B9 B4 100.41(15) . . . . ?
B6 B5 B9 B8 62.90(16) . . . . ?
B6 B5 B9 B10 -38.18(12) . . . . ?
B6 B5 B9 B12 0.19(17) . . . . ?
B6 B5 B10 N2 -117.8(2) . . . . ?
B6 B5 B10 B9 137.76(14) . . . . ?
B6 B5 B10 B11 37.91(14) . . . . ?
B6 B5 B10 B12 99.85(15) . . . . ?
B6 B10 B11 B2 37.67(15) . . . . ?
B6 B10 B11 C7 98.30(16) . . . . ?
B6 B10 B11 B12 137.07(14) . . . . ?
B6 B10 B12 C7 2.07(17) . . . . ?
B6 B10 B12 B8 63.70(17) . . . . ?
B6 B10 B12 B9 101.23(14) . . . . ?
B6 B10 B12 B11 -37.37(13) . . . . ?
B6 B11 B12 C7 -95.86(15) . . . . ?
B6 B11 B12 B8 -63.73(17) . . . . ?
B6 B11 B12 B9 0.45(18) . . . . ?
B6 B11 B12 B10 38.63(12) . . . . ?
C7 B2 B3 C1 -129.43(14) . . . . ?
C7 B2 B3 B4 -96.52(15) . . . . ?
C7 B2 B3 B8 -32.59(14) . . . . ?
C7 B2 B6 C1 93.68(16) . . . . ?
C7 B2 B6 B5 60.88(19) . . . . ?
C7 B2 B6 B10 -1.9(2) . . . . ?
C7 B2 B6 B11 -39.76(15) . . . . ?
C7 B2 B11 B6 134.30(16) . . . . ?
C7 B2 B11 B10 96.46(16) . . . . ?
C7 B2 B11 B12 32.53(14) . . . . ?
C7 B3 B4 C1 -93.70(15) . . . . ?
C7 B3 B4 B5 -61.10(18) . . . . ?
C7 B3 B4 B8 40.38(14) . . . . ?
C7 B3 B4 B9 2.8(2) . . . . ?
C7 B3 B8 B4 -133.27(15) . . . . ?
C7 B3 B8 B9 -95.97(15) . . . . ?
C7 B3 B8 B12 -32.96(13) . . . . ?
C7 B8 B9 N1 154.79(16) . . . . ?
C7 B8 B9 B4 -97.74(15) . . . . ?
C7 B8 B9 B5 -59.91(16) . . . . ?
C7 B8 B9 B10 1.74(17) . . . . ?
C7 B8 B9 B12 38.56(13) . . . . ?
C7 B8 B12 B9 -134.60(15) . . . . ?
C7 B8 B12 B10 -96.41(16) . . . . ?
C7 B8 B12 B11 -32.33(13) . . . . ?
C7 B11 B12 B8 32.13(13) . . . . ?
C7 B11 B12 B9 96.31(14) . . . . ?
C7 B11 B12 B10 134.49(14) . . . . ?
B8 B3 B4 C1 -134.08(14) . . . . ?
B8 B3 B4 B5 -101.48(15) . . . . ?
B8 B3 B4 B9 -37.56(14) . . . . ?
B8 B3 C7 B2 143.63(15) . . . . ?
B8 B3 C7 B11 107.56(16) . . . . ?
B8 B3 C7 B12 37.26(15) . . . . ?
B8 B4 B5 C1 -96.17(16) . . . . ?
B8 B4 B5 B6 -63.68(18) . . . . ?
B8 B4 B5 B9 38.49(14) . . . . ?
B8 B4 B5 B10 0.3(2) . . . . ?
B8 B4 B9 N1 115.84(19) . . . . ?
B8 B4 B9 B5 -137.28(15) . . . . ?
B8 B4 B9 B10 -101.12(14) . . . . ?
B8 B4 B9 B12 -38.57(14) . . . . ?
B8 C7 B11 B2 106.76(18) . . . . ?
B8 C7 B11 B6 66.93(19) . . . . ?
B8 C7 B11 B10 4.2(2) . . . . ?
B8 C7 B11 B12 -35.88(15) . . . . ?
B8 C7 B12 B9 39.79(14) . . . . ?
B8 C7 B12 B10 104.02(15) . . . . ?
B8 C7 B12 B11 143.91(15) . . . . ?
B8 B9 B10 N2 143.97(15) . . . . ?
B8 B9 B10 B5 -99.12(14) . . . . ?
B8 B9 B10 B6 -61.35(17) . . . . ?
B8 B9 B10 B11 0.59(18) . . . . ?
B8 B9 B10 B12 36.98(13) . . . . ?
B8 B9 B12 C7 -39.03(14) . . . . ?
B8 B9 B12 B10 -138.63(14) . . . . ?
B8 B9 B12 B11 -101.15(15) . . . . ?
B9 N1 C3 C4 169.03(19) . . . . ?
B9 N1 C6 C5 -167.00(19) . . . . ?
B9 N1 C6 C2 20.6(3) . . . . ?
B9 B4 B5 C1 -134.66(15) . . . . ?
B9 B4 B5 B6 -102.17(15) . . . . ?
B9 B4 B5 B10 -38.19(13) . . . . ?
B9 B4 B8 B3 138.44(15) . . . . ?
B9 B4 B8 C7 98.94(14) . . . . ?
B9 B4 B8 B12 38.66(13) . . . . ?
B9 B5 B6 C1 -95.84(15) . . . . ?
B9 B5 B6 B2 -63.03(18) . . . . ?
B9 B5 B6 B10 38.92(13) . . . . ?
B9 B5 B6 B11 0.07(18) . . . . ?
B9 B5 B10 N2 104.5(2) . . . . ?
B9 B5 B10 B6 -137.76(14) . . . . ?
B9 B5 B10 B11 -99.85(15) . . . . ?
B9 B5 B10 B12 -37.92(13) . . . . ?
B9 B8 B12 C7 134.60(15) . . . . ?
B9 B8 B12 B10 38.19(13) . . . . ?
B9 B8 B12 B11 102.27(16) . . . . ?
B9 B10 B11 B2 -63.30(18) . . . . ?
B9 B10 B11 B6 -100.97(14) . . . . ?
B9 B10 B11 C7 -2.66(18) . . . . ?
B9 B10 B11 B12 36.10(12) . . . . ?
B9 B10 B12 C7 -99.17(14) . . . . ?
B9 B10 B12 B8 -37.53(13) . . . . ?
B9 B10 B12 B11 -138.60(14) . . . . ?
B10 N2 C9 C10 170.4(2) . . . . ?
B10 N2 C12 C11 -168.6(2) . . . . ?
B10 N2 C12 C13 15.7(3) . . . . ?
B10 B5 B6 C1 -134.77(15) . . . . ?
B10 B5 B6 B2 -101.95(17) . . . . ?
B10 B5 B6 B11 -38.85(13) . . . . ?
B10 B5 B9 N1 -110.56(16) . . . . ?
B10 B5 B9 B4 138.59(14) . . . . ?
B10 B5 B9 B8 101.09(14) . . . . ?
B10 B5 B9 B12 38.38(12) . . . . ?
B10 B6 B11 B2 -138.02(16) . . . . ?
B10 B6 B11 C7 -99.25(15) . . . . ?
B10 B6 B11 B12 -38.69(13) . . . . ?
B10 B9 B12 C7 99.61(15) . . . . ?
B10 B9 B12 B8 138.63(14) . . . . ?
B10 B9 B12 B11 37.48(12) . . . . ?
B10 B11 B12 C7 -134.49(14) . . . . ?
B10 B11 B12 B8 -102.37(14) . . . . ?
B10 B11 B12 B9 -38.19(12) . . . . ?
B11 B2 B3 C1 -96.37(16) . . . . ?
B11 B2 B3 B4 -63.5(2) . . . . ?
B11 B2 B3 C7 33.06(14) . . . . ?
B11 B2 B3 B8 0.5(2) . . . . ?
B11 B2 B6 C1 133.44(16) . . . . ?
B11 B2 B6 B5 100.64(16) . . . . ?
B11 B2 B6 B10 37.89(14) . . . . ?
B11 B2 C7 B3 -143.14(15) . . . . ?
B11 B2 C7 B8 -107.41(15) . . . . ?
B11 B2 C7 B12 -36.47(15) . . . . ?
B11 B6 B10 N2 -109.6(2) . . . . ?
B11 B6 B10 B5 136.54(15) . . . . ?
B11 B6 B10 B9 99.07(14) . . . . ?
B11 B6 B10 B12 37.54(13) . . . . ?
B11 C7 B8 B3 -106.41(18) . . . . ?
B11 C7 B8 B4 -66.05(18) . . . . ?
B11 C7 B8 B9 -3.8(2) . . . . ?
B11 C7 B8 B12 35.68(15) . . . . ?
B11 C7 B12 B8 -143.91(15) . . . . ?
B11 C7 B12 B9 -104.12(16) . . . . ?
B11 C7 B12 B10 -39.89(13) . . . . ?
B11 B10 B12 C7 39.44(13) . . . . ?
B11 B10 B12 B8 101.07(15) . . . . ?
B11 B10 B12 B9 138.60(14) . . . . ?
B12 C7 B8 B3 -142.09(15) . . . . ?
B12 C7 B8 B4 -101.73(14) . . . . ?
B12 C7 B8 B9 -39.46(13) . . . . ?
B12 C7 B11 B2 142.63(16) . . . . ?
B12 C7 B11 B6 102.80(15) . . . . ?
B12 C7 B11 B10 40.05(13) . . . . ?
B12 B8 B9 N1 116.23(19) . . . . ?
B12 B8 B9 B4 -136.30(16) . . . . ?
B12 B8 B9 B5 -98.48(15) . . . . ?
B12 B8 B9 B10 -36.83(13) . . . . ?
B12 B9 B10 N2 106.99(17) . . . . ?
B12 B9 B10 B5 -136.10(14) . . . . ?
B12 B9 B10 B6 -98.33(15) . . . . ?
B12 B9 B10 B11 -36.39(13) . . . . ?
B12 B10 B11 B2 -99.40(16) . . . . ?
B12 B10 B11 B6 -137.07(14) . . . . ?
B12 B10 B11 C7 -38.76(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_d8v23466_0m
_database_code_depnum_ccdc_archive 'CCDC 2323380'
loop_
_audit_author_name
_audit_author_address
'xuebing leng'
;shanghai institute of organic chemistry
China
;
_audit_update_record             
;
2024-05-07 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H46 B12 Cl2 N2 O4'
_chemical_formula_weight         711.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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'

_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                   10.2799(2)
_cell_length_b                   29.3893(6)
_cell_length_c                   13.7124(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.7720(10)
_cell_angle_gamma                90
_cell_volume                     4023.67(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9321
_cell_measurement_theta_min      6.015
_cell_measurement_theta_max      140.429

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.725
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4988
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            37765
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.007
_diffrn_reflns_theta_max         65.499
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             6894
_reflns_number_gt                5023
_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-2013 (Sheldrick, 2013)'
_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)+(0.1734P)²+1.8010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0085(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6894
_refine_ls_number_parameters     561
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0944
_refine_ls_wR_factor_ref         0.2951
_refine_ls_wR_factor_gt          0.2632
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.004

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
Cl1 Cl 0.6004(3) 0.52413(8) 0.3352(3) 0.2139(13) Uani 1 1 d . . . . .
Cl2 Cl 0.7586(2) 0.60363(10) 0.3657(2) 0.1960(12) Uani 1 1 d . . . . .
C31 C 0.6180(7) 0.5773(2) 0.3751(6) 0.135(2) Uani 1 1 d . . . . .
H31A H 0.6137 0.5777 0.4450 0.161 Uiso 1 1 calc R U . . .
H31B H 0.5424 0.5947 0.3375 0.161 Uiso 1 1 calc R U . . .
O1 O 0.9131(3) 0.58918(11) 0.7488(3) 0.1112(12) Uani 1 1 d . . . . .
O2 O 0.7467(3) 0.55024(11) 0.6473(3) 0.1041(11) Uani 1 1 d . . . . .
O3 O 0.5080(3) 0.63915(13) 0.0839(2) 0.1040(11) Uani 1 1 d . . . . .
O4 O 0.3662(3) 0.59496(13) -0.0262(2) 0.1048(11) Uani 1 1 d . . . . .
N1 N 0.3477(3) 0.65963(9) 0.57375(18) 0.0542(6) Uani 1 1 d . . . . .
N2 N 0.2341(3) 0.68563(10) 0.33856(18) 0.0574(7) Uani 1 1 d . . . . .
C1 C 0.0983(4) 0.77169(13) 0.5308(3) 0.0669(9) Uani 1 1 d . . . . .
C2 C -0.0473(4) 0.69855(14) 0.5082(3) 0.0668(9) Uani 1 1 d . . . . .
C3 C 0.3487(3) 0.61314(11) 0.5576(3) 0.0625(8) Uani 1 1 d . . . . .
H3 H 0.2730 0.5962 0.5288 0.075 Uiso 1 1 calc R U . . .
C4 C 0.4714(4) 0.59563(12) 0.5882(3) 0.0661(9) Uani 1 1 d . . . . .
H4 H 0.4944 0.5652 0.5850 0.079 Uiso 1 1 calc R U . . .
C5 C 0.5609(3) 0.63183(11) 0.6267(2) 0.0567(8) Uani 1 1 d . . . . .
C6 C 0.4806(3) 0.67177(11) 0.6168(2) 0.0537(7) Uani 1 1 d . . . . .
C7 C 0.5361(4) 0.71374(12) 0.6501(3) 0.0638(8) Uani 1 1 d . . . . .
H7 H 0.4833 0.7398 0.6440 0.077 Uiso 1 1 calc R U . . .
C8 C 0.6701(4) 0.71551(14) 0.6922(3) 0.0772(10) Uani 1 1 d . . . . .
H8 H 0.7093 0.7434 0.7136 0.093 Uiso 1 1 calc R U . . .
C9 C 0.7503(4) 0.67678(14) 0.7040(3) 0.0732(10) Uani 1 1 d . . . . .
H9 H 0.8411 0.6795 0.7343 0.088 Uiso 1 1 calc R U . . .
C10 C 0.6986(3) 0.63424(13) 0.6720(3) 0.0644(9) Uani 1 1 d . . . . .
C11 C 0.3689(3) 0.69445(13) 0.3441(2) 0.0649(9) Uani 1 1 d . . . . .
H11 H 0.4237 0.7118 0.3942 0.078 Uiso 1 1 calc R U . . .
C12 C 0.4099(4) 0.67492(13) 0.2681(3) 0.0661(9) Uani 1 1 d . . . . .
H12 H 0.4953 0.6765 0.2565 0.079 Uiso 1 1 calc R U . . .
C13 C 0.2989(3) 0.65159(11) 0.2094(2) 0.0584(8) Uani 1 1 d . . . . .
C14 C 0.1894(3) 0.65821(11) 0.2552(2) 0.0572(8) Uani 1 1 d . . . . .
C15 C 0.0651(4) 0.63919(13) 0.2163(3) 0.0662(9) Uani 1 1 d . . . . .
H15 H -0.0048 0.6433 0.2478 0.079 Uiso 1 1 calc R U . . .
C16 C 0.0475(4) 0.61386(14) 0.1289(3) 0.0740(10) Uani 1 1 d . . . . .
H16 H -0.0353 0.6006 0.1015 0.089 Uiso 1 1 calc R U . . .
C17 C 0.1515(4) 0.60803(13) 0.0818(3) 0.0728(10) Uani 1 1 d . . . . .
H17 H 0.1352 0.5914 0.0223 0.087 Uiso 1 1 calc R U . . .
C18 C 0.2778(4) 0.62563(13) 0.1188(2) 0.0655(9) Uani 1 1 d . . . . .
C19 C 0.9638(5) 0.54392(18) 0.7407(5) 0.126(2) Uani 1 1 d D . . . .
C20 C 0.8488(6) 0.51698(18) 0.6904(5) 0.121(2) Uani 1 1 d D . . . .
C21 C 0.7971(13) 0.4988(4) 0.7910(10) 0.143(3) Uani 0.6 1 d D U P A 1
H21A H 0.7717 0.5245 0.8256 0.215 Uiso 0.6 1 calc R U P A 1
H21B H 0.8684 0.4826 0.8353 0.215 Uiso 0.6 1 calc R U P A 1
H21C H 0.7215 0.4790 0.7696 0.215 Uiso 0.6 1 calc R U P A 1
C22 C 0.8540(18) 0.4801(5) 0.6207(12) 0.148(4) Uani 0.6 1 d D U P A 1
H22A H 0.7690 0.4648 0.6039 0.223 Uiso 0.6 1 calc R U P A 1
H22B H 0.9226 0.4589 0.6515 0.223 Uiso 0.6 1 calc R U P A 1
H22C H 0.8738 0.4922 0.5609 0.223 Uiso 0.6 1 calc R U P A 1
C23 C 1.0661(11) 0.5289(4) 0.8273(9) 0.132(3) Uani 0.6 1 d D U P B 1
H23A H 1.1203 0.5544 0.8560 0.198 Uiso 0.6 1 calc R U P B 1
H23B H 1.1214 0.5063 0.8067 0.198 Uiso 0.6 1 calc R U P B 1
H23C H 1.0240 0.5161 0.8765 0.198 Uiso 0.6 1 calc R U P B 1
C24 C 1.0425(11) 0.5487(4) 0.6458(9) 0.128(3) Uani 0.6 1 d D U P B 1
H24A H 0.9775 0.5538 0.5838 0.193 Uiso 0.6 1 calc R U P B 1
H24B H 1.0910 0.5212 0.6411 0.193 Uiso 0.6 1 calc R U P B 1
H24C H 1.1038 0.5739 0.6589 0.193 Uiso 0.6 1 calc R U P B 1
C21' C 0.817(3) 0.4706(6) 0.6628(18) 0.149(6) Uani 0.4 1 d D U P A 2
H21D H 0.7368 0.4621 0.6832 0.224 Uiso 0.4 1 calc R U P A 2
H21E H 0.8893 0.4513 0.6955 0.224 Uiso 0.4 1 calc R U P A 2
H21F H 0.8019 0.4674 0.5914 0.224 Uiso 0.4 1 calc R U P A 2
C22' C 0.9335(19) 0.5265(6) 0.5965(14) 0.152(4) Uani 0.4 1 d D U P A 2
H22D H 0.9316 0.5584 0.5810 0.229 Uiso 0.4 1 calc R U P A 2
H22E H 0.8909 0.5097 0.5375 0.229 Uiso 0.4 1 calc R U P A 2
H22F H 1.0247 0.5166 0.6193 0.229 Uiso 0.4 1 calc R U P A 2
C23' C 0.919(2) 0.5246(7) 0.8488(13) 0.146(4) Uani 0.4 1 d D U P B 2
H23D H 0.9353 0.5483 0.8986 0.219 Uiso 0.4 1 calc R U P B 2
H23E H 0.9718 0.4984 0.8745 0.219 Uiso 0.4 1 calc R U P B 2
H23F H 0.8259 0.5167 0.8327 0.219 Uiso 0.4 1 calc R U P B 2
C24' C 1.1090(13) 0.5457(7) 0.7823(16) 0.130(4) Uani 0.4 1 d D U P B 2
H24D H 1.1522 0.5562 0.7316 0.195 Uiso 0.4 1 calc R U P B 2
H24E H 1.1414 0.5159 0.8042 0.195 Uiso 0.4 1 calc R U P B 2
H24F H 1.1285 0.5663 0.8383 0.195 Uiso 0.4 1 calc R U P B 2
C25 C 0.5811(6) 0.6226(2) 0.0106(5) 0.129(2) Uani 1 1 d D . . . .
C26 C 0.4738(6) 0.6051(2) -0.0728(4) 0.117(2) Uani 1 1 d D . . . .
C27 C 0.4383(15) 0.6504(5) -0.1400(13) 0.139(4) Uani 0.6 1 d D U P C 1
H27A H 0.3839 0.6426 -0.2049 0.209 Uiso 0.6 1 calc R U P C 1
H27B H 0.5196 0.6645 -0.1476 0.209 Uiso 0.6 1 calc R U P C 1
H27C H 0.3903 0.6713 -0.1075 0.209 Uiso 0.6 1 calc R U P C 1
C28 C 0.492(4) 0.5704(7) -0.1481(14) 0.121(6) Uani 0.6 1 d D U P C 1
H28A H 0.4710 0.5408 -0.1270 0.182 Uiso 0.6 1 calc R U P C 1
H28B H 0.5839 0.5708 -0.1535 0.182 Uiso 0.6 1 calc R U P C 1
H28C H 0.4344 0.5774 -0.2123 0.182 Uiso 0.6 1 calc R U P C 1
C29 C 0.6592(8) 0.5760(3) 0.0620(6) 0.101(3) Uani 0.6 1 d D . P D 1
H29A H 0.7146 0.5832 0.1270 0.152 Uiso 0.6 1 calc R U P D 1
H29B H 0.7141 0.5644 0.0199 0.152 Uiso 0.6 1 calc R U P D 1
H29C H 0.5944 0.5535 0.0687 0.152 Uiso 0.6 1 calc R U P D 1
C30 C 0.6795(13) 0.6561(5) -0.0057(10) 0.129(3) Uani 0.6 1 d D U P D 1
H30A H 0.6337 0.6811 -0.0444 0.194 Uiso 0.6 1 calc R U P D 1
H30B H 0.7388 0.6421 -0.0414 0.194 Uiso 0.6 1 calc R U P D 1
H30C H 0.7303 0.6672 0.0579 0.194 Uiso 0.6 1 calc R U P D 1
C27' C 0.383(2) 0.6361(9) -0.155(2) 0.146(5) Uani 0.4 1 d D U P C 2
H27D H 0.3087 0.6187 -0.1925 0.220 Uiso 0.4 1 calc R U P C 2
H27E H 0.4348 0.6471 -0.2003 0.220 Uiso 0.4 1 calc R U P C 2
H27F H 0.3506 0.6614 -0.1238 0.220 Uiso 0.4 1 calc R U P C 2
C28' C 0.506(7) 0.5614(10) -0.118(2) 0.120(6) Uani 0.4 1 d D U P C 2
H28D H 0.5478 0.5408 -0.0660 0.180 Uiso 0.4 1 calc R U P C 2
H28E H 0.5657 0.5674 -0.1611 0.180 Uiso 0.4 1 calc R U P C 2
H28F H 0.4248 0.5480 -0.1573 0.180 Uiso 0.4 1 calc R U P C 2
C29' C 0.7220(15) 0.6411(8) 0.0477(15) 0.147(5) Uani 0.4 1 d D U P D 2
H29D H 0.7177 0.6728 0.0635 0.220 Uiso 0.4 1 calc R U P D 2
H29E H 0.7703 0.6375 -0.0036 0.220 Uiso 0.4 1 calc R U P D 2
H29F H 0.7670 0.6248 0.1068 0.220 Uiso 0.4 1 calc R U P D 2
C30' C 0.5577(19) 0.6754(5) -0.0626(14) 0.149(4) Uani 0.4 1 d D U P D 2
H30D H 0.4650 0.6840 -0.0773 0.224 Uiso 0.4 1 calc R U P D 2
H30E H 0.5846 0.6707 -0.1243 0.224 Uiso 0.4 1 calc R U P D 2
H30F H 0.6111 0.6991 -0.0246 0.224 Uiso 0.4 1 calc R U P D 2
B1 B 0.2269(4) 0.68856(12) 0.5446(2) 0.0519(8) Uani 1 1 d . . . . .
B2 B 0.1605(4) 0.70283(13) 0.4120(3) 0.0554(8) Uani 1 1 d . . . . .
B3 B 0.0715(4) 0.66540(14) 0.4766(3) 0.0575(9) Uani 1 1 d . . . . .
H3A H 0.0602 0.6289 0.4583 0.069 Uiso 1 1 calc R U . . .
B4 B 0.0890(4) 0.68516(15) 0.6023(3) 0.0635(10) Uani 1 1 d . . . . .
H4A H 0.0885 0.6618 0.6648 0.076 Uiso 1 1 calc R U . . .
B5 B 0.1882(4) 0.73456(13) 0.6173(3) 0.0605(9) Uani 1 1 d . . . . .
H5 H 0.2546 0.7440 0.6898 0.073 Uiso 1 1 calc R U . . .
B6 B 0.2317(4) 0.74592(13) 0.5012(3) 0.0589(9) Uani 1 1 d . . . . .
H6 H 0.3265 0.7629 0.4994 0.071 Uiso 1 1 calc R U . . .
B7 B 0.0820(4) 0.75719(15) 0.4075(3) 0.0665(10) Uani 1 1 d . . . . .
H7A H 0.0800 0.7811 0.3454 0.080 Uiso 1 1 calc R U . . .
B8 B -0.0167(4) 0.70783(16) 0.3928(3) 0.0664(10) Uani 1 1 d . . . . .
H8A H -0.0852 0.6988 0.3208 0.080 Uiso 1 1 calc R U . . .
B9 B 0.0129(5) 0.73926(16) 0.5950(3) 0.0705(11) Uani 1 1 d . . . . .
B10 B -0.0518(4) 0.75325(16) 0.4665(3) 0.0718(11) Uani 1 1 d . . . . .
H10 H -0.1422 0.7743 0.4425 0.086 Uiso 1 1 calc R U . . .
B11 B 0.7874(4) 0.59093(16) 0.6893(3) 0.0664(10) Uani 1 1 d . . . . .
B12 B 0.3865(5) 0.61982(16) 0.0581(3) 0.0697(11) Uani 1 1 d . . . . .
H9A H -0.043(3) 0.7492(12) 0.643(3) 0.061(9) Uiso 1 1 d . . . . .
H1 H 0.106(4) 0.8011(15) 0.553(3) 0.072(11) Uiso 1 1 d . . . . .
H2 H -0.135(4) 0.6824(13) 0.499(3) 0.074(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C31 1.651(7) . ?
Cl2 C31 1.672(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
O1 B11 1.354(5) . ?
O1 C19 1.443(6) . ?
O2 B11 1.350(5) . ?
O2 C20 1.453(5) . ?
O3 B12 1.340(5) . ?
O3 C25 1.475(6) . ?
O4 B12 1.341(5) . ?
O4 C26 1.435(6) . ?
N1 C3 1.385(4) . ?
N1 C6 1.400(4) . ?
N1 B1 1.479(4) . ?
N2 C14 1.385(4) . ?
N2 C11 1.394(4) . ?
N2 B2 1.485(4) . ?
C1 B10 1.675(6) . ?
C1 B9 1.680(6) . ?
C1 B6 1.698(5) . ?
C1 B5 1.711(5) . ?
C1 B7 1.713(5) . ?
C1 H1 0.92(4) . ?
C2 B9 1.697(6) . ?
C2 B3 1.697(5) . ?
C2 B10 1.703(6) . ?
C2 B8 1.707(5) . ?
C2 B4 1.710(6) . ?
C2 H2 1.00(4) . ?
C3 C4 1.334(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.423(5) . ?
C4 H4 0.9300 . ?
C5 C10 1.406(5) . ?
C5 C6 1.422(5) . ?
C6 C7 1.390(5) . ?
C7 C8 1.362(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(5) . ?
C9 H9 0.9300 . ?
C10 B11 1.551(6) . ?
C11 C12 1.342(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.409(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.426(4) . ?
C13 C18 1.430(5) . ?
C14 C15 1.380(5) . ?
C15 C16 1.386(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(5) . ?
C17 H17 0.9300 . ?
C18 B12 1.553(5) . ?
C19 C20 1.453(7) . ?
C19 C23 1.456(10) . ?
C19 C24' 1.467(14) . ?
C19 C24 1.693(10) . ?
C19 C23' 1.748(14) . ?
C19 C22' 1.99(2) . ?
C20 C21' 1.431(16) . ?
C20 C22 1.454(13) . ?
C20 C21 1.679(11) . ?
C20 C22' 1.740(15) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C25 C30 1.468(10) . ?
C25 C26 1.479(8) . ?
C25 C29' 1.517(15) . ?
C25 C29 1.657(9) . ?
C25 C30' 1.833(13) . ?
C26 C28 1.495(14) . ?
C26 C28' 1.499(18) . ?
C26 C27' 1.574(17) . ?
C26 C27 1.612(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
B1 B5 1.780(5) . ?
B1 B3 1.781(5) . ?
B1 B4 1.783(5) . ?
B1 B6 1.792(5) . ?
B1 B2 1.831(5) . ?
B2 B8 1.783(5) . ?
B2 B7 1.784(6) . ?
B2 B6 1.791(5) . ?
B2 B3 1.794(5) . ?
B3 B4 1.787(5) . ?
B3 B8 1.789(6) . ?
B3 H3A 1.1000 . ?
B4 B5 1.758(6) . ?
B4 B9 1.764(6) . ?
B4 H4A 1.1000 . ?
B5 B9 1.761(6) . ?
B5 B6 1.784(5) . ?
B5 H5 1.1000 . ?
B6 B7 1.786(6) . ?
B6 H6 1.1000 . ?
B7 B8 1.754(6) . ?
B7 B10 1.758(6) . ?
B7 H7A 1.1000 . ?
B8 B10 1.763(6) . ?
B8 H8A 1.1000 . ?
B9 B10 1.777(6) . ?
B9 H9A 1.01(4) . ?
B10 H10 1.1000 . ?

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
Cl1 C31 Cl2 116.2(4) . . ?
Cl1 C31 H31A 108.2 . . ?
Cl2 C31 H31A 108.2 . . ?
Cl1 C31 H31B 108.2 . . ?
Cl2 C31 H31B 108.2 . . ?
H31A C31 H31B 107.4 . . ?
B11 O1 C19 107.4(4) . . ?
B11 O2 C20 107.6(3) . . ?
B12 O3 C25 105.9(3) . . ?
B12 O4 C26 107.0(4) . . ?
C3 N1 C6 106.0(3) . . ?
C3 N1 B1 124.2(3) . . ?
C6 N1 B1 129.8(3) . . ?
C14 N2 C11 106.4(3) . . ?
C14 N2 B2 129.5(3) . . ?
C11 N2 B2 124.1(3) . . ?
B10 C1 B9 64.0(3) . . ?
B10 C1 B6 115.2(3) . . ?
B9 C1 B6 115.1(3) . . ?
B10 C1 B5 115.9(3) . . ?
B9 C1 B5 62.5(2) . . ?
B6 C1 B5 63.1(2) . . ?
B10 C1 B7 62.5(2) . . ?
B9 C1 B7 115.8(3) . . ?
B6 C1 B7 63.1(2) . . ?
B5 C1 B7 115.8(3) . . ?
B10 C1 H1 118(2) . . ?
B9 C1 H1 112(2) . . ?
B6 C1 H1 120(2) . . ?
B5 C1 H1 112(2) . . ?
B7 C1 H1 123(2) . . ?
B9 C2 B3 114.8(3) . . ?
B9 C2 B10 63.0(3) . . ?
B3 C2 B10 114.8(3) . . ?
B9 C2 B8 114.9(3) . . ?
B3 C2 B8 63.4(2) . . ?
B10 C2 B8 62.2(2) . . ?
B9 C2 B4 62.4(2) . . ?
B3 C2 B4 63.3(2) . . ?
B10 C2 B4 115.0(3) . . ?
B8 C2 B4 115.9(3) . . ?
B9 C2 H2 126(2) . . ?
B3 C2 H2 112(2) . . ?
B10 C2 H2 117(2) . . ?
B8 C2 H2 108(2) . . ?
B4 C2 H2 123(2) . . ?
C4 C3 N1 111.9(3) . . ?
C4 C3 H3 124.1 . . ?
N1 C3 H3 124.1 . . ?
C3 C4 C5 107.9(3) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
C10 C5 C6 120.1(3) . . ?
C10 C5 C4 134.1(3) . . ?
C6 C5 C4 105.8(3) . . ?
C7 C6 N1 130.4(3) . . ?
C7 C6 C5 121.2(3) . . ?
N1 C6 C5 108.4(3) . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C7 C8 C9 122.0(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C5 117.0(3) . . ?
C9 C10 B11 121.6(3) . . ?
C5 C10 B11 121.4(3) . . ?
C12 C11 N2 111.8(3) . . ?
C12 C11 H11 124.1 . . ?
N2 C11 H11 124.1 . . ?
C11 C12 C13 106.8(3) . . ?
C11 C12 H12 126.6 . . ?
C13 C12 H12 126.6 . . ?
C12 C13 C14 107.4(3) . . ?
C12 C13 C18 133.7(3) . . ?
C14 C13 C18 118.9(3) . . ?
C15 C14 N2 130.5(3) . . ?
C15 C14 C13 122.0(3) . . ?
N2 C14 C13 107.5(3) . . ?
C14 C15 C16 118.0(3) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 123.1(3) . . ?
C18 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C17 C18 C13 117.0(3) . . ?
C17 C18 B12 119.8(3) . . ?
C13 C18 B12 123.0(3) . . ?
O1 C19 C20 105.7(4) . . ?
O1 C19 C23 114.9(7) . . ?
C20 C19 C23 124.7(7) . . ?
O1 C19 C24' 106.8(8) . . ?
C20 C19 C24' 147.4(9) . . ?
O1 C19 C24 103.3(6) . . ?
C20 C19 C24 99.5(6) . . ?
C23 C19 C24 105.5(8) . . ?
O1 C19 C23' 93.5(7) . . ?
C20 C19 C23' 83.0(8) . . ?
C24' C19 C23' 97.5(11) . . ?
O1 C19 C22' 109.8(6) . . ?
C20 C19 C22' 58.1(6) . . ?
C24' C19 C22' 107.4(10) . . ?
C23' C19 C22' 138.4(9) . . ?
C21' C20 O2 115.7(12) . . ?
C22 C20 O2 111.7(8) . . ?
C21' C20 C19 139.0(12) . . ?
C22 C20 C19 124.4(9) . . ?
O2 C20 C19 104.7(4) . . ?
C22 C20 C21 111.8(9) . . ?
O2 C20 C21 102.0(6) . . ?
C19 C20 C21 99.5(7) . . ?
C21' C20 C22' 94.8(10) . . ?
O2 C20 C22' 91.8(7) . . ?
C19 C20 C22' 76.7(9) . . ?
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 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C21' H21D 109.5 . . ?
C20 C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C20 C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C20 C22' C19 45.2(5) . . ?
C20 C22' H22D 109.5 . . ?
C19 C22' H22D 87.6 . . ?
C20 C22' H22E 109.5 . . ?
C19 C22' H22E 154.2 . . ?
H22D C22' H22E 109.5 . . ?
C20 C22' H22F 109.5 . . ?
C19 C22' H22F 81.1 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C19 C23' H23D 109.5 . . ?
C19 C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C19 C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C19 C24' H24D 109.5 . . ?
C19 C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C19 C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C30 C25 O3 111.3(7) . . ?
C30 C25 C26 122.0(8) . . ?
O3 C25 C26 103.6(4) . . ?
O3 C25 C29' 104.7(9) . . ?
C26 C25 C29' 149.4(9) . . ?
C30 C25 C29 109.8(8) . . ?
O3 C25 C29 104.9(5) . . ?
C26 C25 C29 103.8(6) . . ?
O3 C25 C30' 94.1(7) . . ?
C26 C25 C30' 83.9(7) . . ?
C29' C25 C30' 82.5(8) . . ?
O4 C26 C25 103.9(4) . . ?
O4 C26 C28 113.9(16) . . ?
C25 C26 C28 125.2(16) . . ?
O4 C26 C28' 106(2) . . ?
C25 C26 C28' 115(2) . . ?
O4 C26 C27' 93.1(11) . . ?
C25 C26 C27' 124.1(12) . . ?
C28' C26 C27' 110(2) . . ?
O4 C26 C27 109.4(7) . . ?
C25 C26 C27 100.4(8) . . ?
C28 C26 C27 102.5(11) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C27' H27D 109.5 . . ?
C26 C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26 C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C26 C28' H28D 109.5 . . ?
C26 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C26 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C25 C29' H29D 109.5 . . ?
C25 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C25 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C25 C30' H30D 109.5 . . ?
C25 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C25 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
N1 B1 B5 124.7(3) . . ?
N1 B1 B3 120.8(3) . . ?
B5 B1 B3 106.9(3) . . ?
N1 B1 B4 123.5(3) . . ?
B5 B1 B4 59.1(2) . . ?
B3 B1 B4 60.2(2) . . ?
N1 B1 B6 122.8(3) . . ?
B5 B1 B6 59.9(2) . . ?
B3 B1 B6 106.2(3) . . ?
B4 B1 B6 106.7(3) . . ?
N1 B1 B2 119.4(3) . . ?
B5 B1 B2 107.6(2) . . ?
B3 B1 B2 59.5(2) . . ?
B4 B1 B2 107.8(3) . . ?
B6 B1 B2 59.2(2) . . ?
N2 B2 B8 126.5(3) . . ?
N2 B2 B7 125.5(3) . . ?
B8 B2 B7 58.9(2) . . ?
N2 B2 B6 120.8(3) . . ?
B8 B2 B6 106.2(3) . . ?
B7 B2 B6 59.9(2) . . ?
N2 B2 B3 121.9(3) . . ?
B8 B2 B3 60.0(2) . . ?
B7 B2 B3 106.7(3) . . ?
B6 B2 B3 105.7(2) . . ?
N2 B2 B1 117.8(3) . . ?
B8 B2 B1 107.0(2) . . ?
B7 B2 B1 107.4(2) . . ?
B6 B2 B1 59.29(19) . . ?
B3 B2 B1 58.86(19) . . ?
C2 B3 B1 104.9(3) . . ?
C2 B3 B4 58.7(2) . . ?
B1 B3 B4 60.0(2) . . ?
C2 B3 B8 58.6(2) . . ?
B1 B3 B8 108.9(3) . . ?
B4 B3 B8 108.2(3) . . ?
C2 B3 B2 104.9(3) . . ?
B1 B3 B2 61.6(2) . . ?
B4 B3 B2 109.3(3) . . ?
B8 B3 B2 59.7(2) . . ?
C2 B3 H3A 125.0 . . ?
B1 B3 H3A 121.6 . . ?
B4 B3 H3A 121.2 . . ?
B8 B3 H3A 121.5 . . ?
B2 B3 H3A 121.6 . . ?
C2 B4 B5 104.3(3) . . ?
C2 B4 B9 58.5(2) . . ?
B5 B4 B9 60.0(2) . . ?
C2 B4 B1 104.3(3) . . ?
B5 B4 B1 60.3(2) . . ?
B9 B4 B1 108.2(3) . . ?
C2 B4 B3 58.0(2) . . ?
B5 B4 B3 107.7(3) . . ?
B9 B4 B3 107.3(3) . . ?
B1 B4 B3 59.87(19) . . ?
C2 B4 H4A 125.3 . . ?
B5 B4 H4A 122.4 . . ?
B9 B4 H4A 121.6 . . ?
B1 B4 H4A 122.2 . . ?
B3 B4 H4A 122.0 . . ?
C1 B5 B4 104.1(3) . . ?
C1 B5 B9 57.9(2) . . ?
B4 B5 B9 60.2(2) . . ?
C1 B5 B1 104.6(2) . . ?
B4 B5 B1 60.5(2) . . ?
B9 B5 B1 108.6(3) . . ?
C1 B5 B6 58.1(2) . . ?
B4 B5 B6 108.2(3) . . ?
B9 B5 B6 107.1(3) . . ?
B1 B5 B6 60.4(2) . . ?
C1 B5 H5 125.6 . . ?
B4 B5 H5 122.2 . . ?
B9 B5 H5 121.8 . . ?
B1 B5 H5 121.7 . . ?
B6 B5 H5 121.7 . . ?
C1 B6 B5 58.8(2) . . ?
C1 B6 B7 58.8(2) . . ?
B5 B6 B7 108.7(3) . . ?
C1 B6 B1 104.6(3) . . ?
B5 B6 B1 59.7(2) . . ?
B7 B6 B1 109.0(3) . . ?
C1 B6 B2 104.8(3) . . ?
B5 B6 B2 109.2(3) . . ?
B7 B6 B2 59.8(2) . . ?
B1 B6 B2 61.5(2) . . ?
C1 B6 H6 125.0 . . ?
B5 B6 H6 121.1 . . ?
B7 B6 H6 121.1 . . ?
B1 B6 H6 121.9 . . ?
B2 B6 H6 121.7 . . ?
C1 B7 B8 103.7(3) . . ?
C1 B7 B10 57.7(2) . . ?
B8 B7 B10 60.2(2) . . ?
C1 B7 B2 104.5(3) . . ?
B8 B7 B2 60.5(2) . . ?
B10 B7 B2 108.8(3) . . ?
C1 B7 B6 58.0(2) . . ?
B8 B7 B6 107.8(3) . . ?
B10 B7 B6 106.9(3) . . ?
B2 B7 B6 60.2(2) . . ?
C1 B7 H7A 125.7 . . ?
B8 B7 H7A 122.4 . . ?
B10 B7 H7A 121.7 . . ?
B2 B7 H7A 121.6 . . ?
B6 B7 H7A 122.0 . . ?
C2 B8 B7 104.8(3) . . ?
C2 B8 B10 58.8(2) . . ?
B7 B8 B10 60.0(3) . . ?
C2 B8 B2 104.9(3) . . ?
B7 B8 B2 60.6(2) . . ?
B10 B8 B2 108.6(3) . . ?
C2 B8 B3 58.0(2) . . ?
B7 B8 B3 108.2(3) . . ?
B10 B8 B3 107.5(3) . . ?
B2 B8 B3 60.3(2) . . ?
C2 B8 H8A 125.0 . . ?
B7 B8 H8A 122.1 . . ?
B10 B8 H8A 121.5 . . ?
B2 B8 H8A 121.8 . . ?
B3 B8 H8A 121.8 . . ?
C1 B9 C2 100.4(3) . . ?
C1 B9 B5 59.6(2) . . ?
C2 B9 B5 104.7(3) . . ?
C1 B9 B4 105.1(3) . . ?
C2 B9 B4 59.2(2) . . ?
B5 B9 B4 59.8(2) . . ?
C1 B9 B10 57.9(2) . . ?
C2 B9 B10 58.7(2) . . ?
B5 B9 B10 108.4(3) . . ?
B4 B9 B10 108.7(3) . . ?
C1 B9 H9A 129(2) . . ?
C2 B9 H9A 119(2) . . ?
B5 B9 H9A 128.8(19) . . ?
B4 B9 H9A 122(2) . . ?
B10 B9 H9A 116.0(19) . . ?
C1 B10 C2 100.4(3) . . ?
C1 B10 B7 59.8(2) . . ?
C2 B10 B7 104.8(3) . . ?
C1 B10 B8 104.9(3) . . ?
C2 B10 B8 59.0(2) . . ?
B7 B10 B8 59.8(2) . . ?
C1 B10 B9 58.2(2) . . ?
C2 B10 B9 58.3(2) . . ?
B7 B10 B9 108.8(3) . . ?
B8 B10 B9 108.3(3) . . ?
C1 B10 H10 125.6 . . ?
C2 B10 H10 125.9 . . ?
B7 B10 H10 121.5 . . ?
B8 B10 H10 121.9 . . ?
B9 B10 H10 121.2 . . ?
O2 B11 O1 112.2(4) . . ?
O2 B11 C10 123.4(3) . . ?
O1 B11 C10 124.4(4) . . ?
O3 B12 O4 113.8(3) . . ?
O3 B12 C18 123.7(3) . . ?
O4 B12 C18 122.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C3 C4 0.7(4) . . . . ?
B1 N1 C3 C4 178.0(3) . . . . ?
N1 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C10 177.3(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C3 N1 C6 C7 -178.3(3) . . . . ?
B1 N1 C6 C7 4.6(5) . . . . ?
C3 N1 C6 C5 -0.4(3) . . . . ?
B1 N1 C6 C5 -177.6(3) . . . . ?
C10 C5 C6 C7 0.7(5) . . . . ?
C4 C5 C6 C7 178.1(3) . . . . ?
C10 C5 C6 N1 -177.4(3) . . . . ?
C4 C5 C6 N1 0.1(3) . . . . ?
N1 C6 C7 C8 178.1(3) . . . . ?
C5 C6 C7 C8 0.5(5) . . . . ?
C6 C7 C8 C9 -1.4(6) . . . . ?
C7 C8 C9 C10 1.2(6) . . . . ?
C8 C9 C10 C5 0.0(6) . . . . ?
C8 C9 C10 B11 -177.5(4) . . . . ?
C6 C5 C10 C9 -0.9(5) . . . . ?
C4 C5 C10 C9 -177.5(4) . . . . ?
C6 C5 C10 B11 176.6(3) . . . . ?
C4 C5 C10 B11 0.0(6) . . . . ?
C14 N2 C11 C12 1.2(4) . . . . ?
B2 N2 C11 C12 -179.9(3) . . . . ?
N2 C11 C12 C13 -0.6(4) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C11 C12 C13 C18 178.1(4) . . . . ?
C11 N2 C14 C15 179.0(4) . . . . ?
B2 N2 C14 C15 0.2(6) . . . . ?
C11 N2 C14 C13 -1.3(4) . . . . ?
B2 N2 C14 C13 179.8(3) . . . . ?
C12 C13 C14 C15 -179.3(3) . . . . ?
C18 C13 C14 C15 2.0(5) . . . . ?
C12 C13 C14 N2 1.0(4) . . . . ?
C18 C13 C14 N2 -177.7(3) . . . . ?
N2 C14 C15 C16 178.2(3) . . . . ?
C13 C14 C15 C16 -1.5(5) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C15 C16 C17 C18 1.6(7) . . . . ?
C16 C17 C18 C13 -1.0(6) . . . . ?
C16 C17 C18 B12 -176.6(4) . . . . ?
C12 C13 C18 C17 -179.0(4) . . . . ?
C14 C13 C18 C17 -0.8(5) . . . . ?
C12 C13 C18 B12 -3.6(6) . . . . ?
C14 C13 C18 B12 174.7(3) . . . . ?
B11 O1 C19 C20 -12.3(7) . . . . ?
B11 O1 C19 C23 -153.9(8) . . . . ?
B11 O1 C19 C24' 165.1(10) . . . . ?
B11 O1 C19 C24 91.7(6) . . . . ?
B11 O1 C19 C23' -96.0(8) . . . . ?
B11 O1 C19 C22' 48.9(8) . . . . ?
B11 O2 C20 C21' 173.5(11) . . . . ?
B11 O2 C20 C22 -150.8(9) . . . . ?
B11 O2 C20 C19 -13.6(6) . . . . ?
B11 O2 C20 C21 89.7(7) . . . . ?
B11 O2 C20 C22' -90.3(8) . . . . ?
O1 C19 C20 C21' -174.3(16) . . . . ?
C23 C19 C20 C21' -38(2) . . . . ?
C24' C19 C20 C21' 10(3) . . . . ?
C24 C19 C20 C21' 78.9(17) . . . . ?
C23' C19 C20 C21' -82.7(17) . . . . ?
C22' C19 C20 C21' 81.8(16) . . . . ?
O1 C19 C20 C22 145.6(10) . . . . ?
C23 C19 C20 C22 -77.7(14) . . . . ?
C24' C19 C20 C22 -30(2) . . . . ?
C24 C19 C20 C22 38.8(11) . . . . ?
C23' C19 C20 C22 -122.7(12) . . . . ?
C22' C19 C20 C22 41.7(11) . . . . ?
O1 C19 C20 O2 15.5(7) . . . . ?
C23 C19 C20 O2 152.2(8) . . . . ?
C24' C19 C20 O2 -159.9(18) . . . . ?
C24 C19 C20 O2 -91.3(6) . . . . ?
C23' C19 C20 O2 107.2(7) . . . . ?
C22' C19 C20 O2 -88.4(8) . . . . ?
O1 C19 C20 C21 -89.6(6) . . . . ?
C23 C19 C20 C21 47.0(10) . . . . ?
C24' C19 C20 C21 95(2) . . . . ?
C24 C19 C20 C21 163.5(6) . . . . ?
C23' C19 C20 C21 2.0(8) . . . . ?
C22' C19 C20 C21 166.5(8) . . . . ?
O1 C19 C20 C22' 103.9(8) . . . . ?
C23 C19 C20 C22' -119.4(11) . . . . ?
C24' C19 C20 C22' -72(2) . . . . ?
C24 C19 C20 C22' -2.9(8) . . . . ?
C23' C19 C20 C22' -164.4(9) . . . . ?
C21' C20 C22' C19 -139.4(12) . . . . ?
C22 C20 C22' C19 -141.6(10) . . . . ?
O2 C20 C22' C19 104.7(4) . . . . ?
C21 C20 C22' C19 -75(4) . . . . ?
B12 O3 C25 C30 150.2(8) . . . . ?
B12 O3 C25 C26 17.4(6) . . . . ?
B12 O3 C25 C29' -174.5(9) . . . . ?
B12 O3 C25 C29 -91.1(5) . . . . ?
B12 O3 C25 C30' 102.1(7) . . . . ?
B12 O4 C26 C25 22.1(6) . . . . ?
B12 O4 C26 C28 161.5(12) . . . . ?
B12 O4 C26 C28' 144(2) . . . . ?
B12 O4 C26 C27' -104.1(12) . . . . ?
B12 O4 C26 C27 -84.4(9) . . . . ?
C30 C25 C26 O4 -150.0(8) . . . . ?
O3 C25 C26 O4 -23.7(6) . . . . ?
C29' C25 C26 O4 179.4(19) . . . . ?
C29 C25 C26 O4 85.7(5) . . . . ?
C30' C25 C26 O4 -116.5(7) . . . . ?
C30 C25 C26 C28 76.8(16) . . . . ?
O3 C25 C26 C28 -157.0(13) . . . . ?
C29' C25 C26 C28 46(2) . . . . ?
C29 C25 C26 C28 -47.6(13) . . . . ?
C30' C25 C26 C28 110.3(14) . . . . ?
C30 C25 C26 C28' 95(2) . . . . ?
O3 C25 C26 C28' -139.2(19) . . . . ?
C29' C25 C26 C28' 64(3) . . . . ?
C29 C25 C26 C28' -29.8(19) . . . . ?
C30' C25 C26 C28' 128(2) . . . . ?
C30 C25 C26 C27' -46.5(16) . . . . ?
O3 C25 C26 C27' 79.8(14) . . . . ?
C29' C25 C26 C27' -77(2) . . . . ?
C29 C25 C26 C27' -170.8(14) . . . . ?
C30' C25 C26 C27' -13.0(15) . . . . ?
C30 C25 C26 C27 -36.8(11) . . . . ?
O3 C25 C26 C27 89.5(8) . . . . ?
C29' C25 C26 C27 -67(2) . . . . ?
C29 C25 C26 C27 -161.1(7) . . . . ?
C30' C25 C26 C27 -3.3(9) . . . . ?
C3 N1 B1 B5 141.3(3) . . . . ?
C6 N1 B1 B5 -42.1(5) . . . . ?
C3 N1 B1 B3 -4.5(4) . . . . ?
C6 N1 B1 B3 172.2(3) . . . . ?
C3 N1 B1 B4 68.1(4) . . . . ?
C6 N1 B1 B4 -115.2(4) . . . . ?
C3 N1 B1 B6 -144.9(3) . . . . ?
C6 N1 B1 B6 31.8(4) . . . . ?
C3 N1 B1 B2 -74.5(4) . . . . ?
C6 N1 B1 B2 102.2(4) . . . . ?
C14 N2 B2 B8 -21.1(6) . . . . ?
C11 N2 B2 B8 160.2(3) . . . . ?
C14 N2 B2 B7 -95.9(4) . . . . ?
C11 N2 B2 B7 85.4(4) . . . . ?
C14 N2 B2 B6 -169.0(3) . . . . ?
C11 N2 B2 B6 12.3(5) . . . . ?
C14 N2 B2 B3 53.2(5) . . . . ?
C11 N2 B2 B3 -125.5(3) . . . . ?
C14 N2 B2 B1 122.0(3) . . . . ?
C11 N2 B2 B1 -56.7(4) . . . . ?
N1 B1 B2 N2 -1.8(4) . . . . ?
B5 B1 B2 N2 148.0(3) . . . . ?
B3 B1 B2 N2 -112.3(3) . . . . ?
B4 B1 B2 N2 -149.6(3) . . . . ?
B6 B1 B2 N2 111.2(3) . . . . ?
N1 B1 B2 B8 147.9(3) . . . . ?
B5 B1 B2 B8 -62.3(3) . . . . ?
B3 B1 B2 B8 37.4(3) . . . . ?
B4 B1 B2 B8 0.1(3) . . . . ?
B6 B1 B2 B8 -99.1(3) . . . . ?
N1 B1 B2 B7 -150.1(3) . . . . ?
B5 B1 B2 B7 -0.3(3) . . . . ?
B3 B1 B2 B7 99.3(3) . . . . ?
B4 B1 B2 B7 62.0(3) . . . . ?
B6 B1 B2 B7 -37.2(3) . . . . ?
N1 B1 B2 B6 -112.9(3) . . . . ?
B5 B1 B2 B6 36.9(3) . . . . ?
B3 B1 B2 B6 136.5(3) . . . . ?
B4 B1 B2 B6 99.2(3) . . . . ?
N1 B1 B2 B3 110.5(3) . . . . ?
B5 B1 B2 B3 -99.7(3) . . . . ?
B4 B1 B2 B3 -37.3(2) . . . . ?
B6 B1 B2 B3 -136.5(3) . . . . ?
B9 C2 B3 B1 -3.4(4) . . . . ?
B10 C2 B3 B1 66.9(3) . . . . ?
B8 C2 B3 B1 103.3(3) . . . . ?
B4 C2 B3 B1 -39.8(3) . . . . ?
B9 C2 B3 B4 36.4(3) . . . . ?
B10 C2 B3 B4 106.8(3) . . . . ?
B8 C2 B3 B4 143.1(3) . . . . ?
B9 C2 B3 B8 -106.7(4) . . . . ?
B10 C2 B3 B8 -36.4(3) . . . . ?
B4 C2 B3 B8 -143.1(3) . . . . ?
B9 C2 B3 B2 -67.4(4) . . . . ?
B10 C2 B3 B2 2.9(4) . . . . ?
B8 C2 B3 B2 39.3(3) . . . . ?
B4 C2 B3 B2 -103.8(3) . . . . ?
N1 B1 B3 C2 152.8(3) . . . . ?
B5 B1 B3 C2 1.7(3) . . . . ?
B4 B1 B3 C2 39.2(3) . . . . ?
B6 B1 B3 C2 -61.1(3) . . . . ?
B2 B1 B3 C2 -99.1(3) . . . . ?
N1 B1 B3 B4 113.6(3) . . . . ?
B5 B1 B3 B4 -37.5(3) . . . . ?
B6 B1 B3 B4 -100.3(3) . . . . ?
B2 B1 B3 B4 -138.3(3) . . . . ?
N1 B1 B3 B8 -145.9(3) . . . . ?
B5 B1 B3 B8 63.0(3) . . . . ?
B4 B1 B3 B8 100.6(3) . . . . ?
B6 B1 B3 B8 0.3(3) . . . . ?
B2 B1 B3 B8 -37.7(2) . . . . ?
N1 B1 B3 B2 -108.2(3) . . . . ?
B5 B1 B3 B2 100.8(3) . . . . ?
B4 B1 B3 B2 138.3(3) . . . . ?
B6 B1 B3 B2 38.0(2) . . . . ?
N2 B2 B3 C2 -155.5(3) . . . . ?
B8 B2 B3 C2 -38.7(2) . . . . ?
B7 B2 B3 C2 -1.4(3) . . . . ?
B6 B2 B3 C2 61.3(3) . . . . ?
B1 B2 B3 C2 99.2(3) . . . . ?
N2 B2 B3 B1 105.4(3) . . . . ?
B8 B2 B3 B1 -137.9(3) . . . . ?
B7 B2 B3 B1 -100.5(3) . . . . ?
B6 B2 B3 B1 -37.9(2) . . . . ?
N2 B2 B3 B4 143.0(3) . . . . ?
B8 B2 B3 B4 -100.3(3) . . . . ?
B7 B2 B3 B4 -62.9(3) . . . . ?
B6 B2 B3 B4 -0.3(3) . . . . ?
B1 B2 B3 B4 37.6(2) . . . . ?
N2 B2 B3 B8 -116.8(3) . . . . ?
B7 B2 B3 B8 37.3(2) . . . . ?
B6 B2 B3 B8 100.0(3) . . . . ?
B1 B2 B3 B8 137.9(3) . . . . ?
B9 C2 B4 B5 -40.4(3) . . . . ?
B3 C2 B4 B5 102.1(3) . . . . ?
B10 C2 B4 B5 -4.4(4) . . . . ?
B8 C2 B4 B5 65.5(4) . . . . ?
B3 C2 B4 B9 142.5(3) . . . . ?
B10 C2 B4 B9 36.0(3) . . . . ?
B8 C2 B4 B9 105.9(4) . . . . ?
B9 C2 B4 B1 -102.8(3) . . . . ?
B3 C2 B4 B1 39.7(3) . . . . ?
B10 C2 B4 B1 -66.8(3) . . . . ?
B8 C2 B4 B1 3.0(4) . . . . ?
B9 C2 B4 B3 -142.5(3) . . . . ?
B10 C2 B4 B3 -106.5(3) . . . . ?
B8 C2 B4 B3 -36.7(3) . . . . ?
N1 B1 B4 C2 -147.9(3) . . . . ?
B5 B1 B4 C2 98.5(3) . . . . ?
B3 B1 B4 C2 -38.8(3) . . . . ?
B6 B1 B4 C2 60.6(3) . . . . ?
B2 B1 B4 C2 -1.7(3) . . . . ?
N1 B1 B4 B5 113.6(3) . . . . ?
B3 B1 B4 B5 -137.2(3) . . . . ?
B6 B1 B4 B5 -37.9(2) . . . . ?
B2 B1 B4 B5 -100.2(3) . . . . ?
N1 B1 B4 B9 151.1(3) . . . . ?
B5 B1 B4 B9 37.5(3) . . . . ?
B3 B1 B4 B9 -99.8(3) . . . . ?
B6 B1 B4 B9 -0.4(3) . . . . ?
B2 B1 B4 B9 -62.8(3) . . . . ?
N1 B1 B4 B3 -109.2(3) . . . . ?
B5 B1 B4 B3 137.2(3) . . . . ?
B6 B1 B4 B3 99.4(3) . . . . ?
B2 B1 B4 B3 37.0(2) . . . . ?
B1 B3 B4 C2 134.4(3) . . . . ?
B8 B3 B4 C2 32.6(3) . . . . ?
B2 B3 B4 C2 96.0(3) . . . . ?
C2 B3 B4 B5 -96.1(3) . . . . ?
B1 B3 B4 B5 38.3(3) . . . . ?
B8 B3 B4 B5 -63.5(3) . . . . ?
B2 B3 B4 B5 -0.1(4) . . . . ?
C2 B3 B4 B9 -32.9(3) . . . . ?
B1 B3 B4 B9 101.5(3) . . . . ?
B8 B3 B4 B9 -0.3(4) . . . . ?
B2 B3 B4 B9 63.1(3) . . . . ?
C2 B3 B4 B1 -134.4(3) . . . . ?
B8 B3 B4 B1 -101.7(3) . . . . ?
B2 B3 B4 B1 -38.3(2) . . . . ?
B10 C1 B5 B4 3.6(4) . . . . ?
B9 C1 B5 B4 40.3(3) . . . . ?
B6 C1 B5 B4 -102.9(3) . . . . ?
B7 C1 B5 B4 -66.8(4) . . . . ?
B10 C1 B5 B9 -36.7(3) . . . . ?
B6 C1 B5 B9 -143.2(3) . . . . ?
B7 C1 B5 B9 -107.1(4) . . . . ?
B10 C1 B5 B1 66.3(4) . . . . ?
B9 C1 B5 B1 103.0(3) . . . . ?
B6 C1 B5 B1 -40.2(3) . . . . ?
B7 C1 B5 B1 -4.1(4) . . . . ?
B10 C1 B5 B6 106.5(3) . . . . ?
B9 C1 B5 B6 143.2(3) . . . . ?
B7 C1 B5 B6 36.1(3) . . . . ?
C2 B4 B5 C1 0.5(3) . . . . ?
B9 B4 B5 C1 -39.1(2) . . . . ?
B1 B4 B5 C1 99.0(3) . . . . ?
B3 B4 B5 C1 61.0(3) . . . . ?
C2 B4 B5 B9 39.6(3) . . . . ?
B1 B4 B5 B9 138.2(3) . . . . ?
B3 B4 B5 B9 100.1(3) . . . . ?
C2 B4 B5 B1 -98.6(3) . . . . ?
B9 B4 B5 B1 -138.2(3) . . . . ?
B3 B4 B5 B1 -38.0(2) . . . . ?
C2 B4 B5 B6 -60.1(3) . . . . ?
B9 B4 B5 B6 -99.7(3) . . . . ?
B1 B4 B5 B6 38.5(3) . . . . ?
B3 B4 B5 B6 0.4(4) . . . . ?
N1 B1 B5 C1 150.2(3) . . . . ?
B3 B1 B5 C1 -60.1(3) . . . . ?
B4 B1 B5 C1 -98.1(3) . . . . ?
B6 B1 B5 C1 39.1(3) . . . . ?
B2 B1 B5 C1 2.5(3) . . . . ?
N1 B1 B5 B4 -111.6(3) . . . . ?
B3 B1 B5 B4 38.0(3) . . . . ?
B6 B1 B5 B4 137.2(3) . . . . ?
B2 B1 B5 B4 100.6(3) . . . . ?
N1 B1 B5 B9 -149.3(3) . . . . ?
B3 B1 B5 B9 0.4(4) . . . . ?
B4 B1 B5 B9 -37.6(3) . . . . ?
B6 B1 B5 B9 99.6(3) . . . . ?
B2 B1 B5 B9 63.0(3) . . . . ?
N1 B1 B5 B6 111.2(4) . . . . ?
B3 B1 B5 B6 -99.2(3) . . . . ?
B4 B1 B5 B6 -137.2(3) . . . . ?
B2 B1 B5 B6 -36.6(2) . . . . ?
B10 C1 B6 B5 -107.6(3) . . . . ?
B9 C1 B6 B5 -36.0(3) . . . . ?
B7 C1 B6 B5 -143.5(3) . . . . ?
B10 C1 B6 B7 35.9(3) . . . . ?
B9 C1 B6 B7 107.5(3) . . . . ?
B5 C1 B6 B7 143.5(3) . . . . ?
B10 C1 B6 B1 -67.7(4) . . . . ?
B9 C1 B6 B1 3.9(4) . . . . ?
B5 C1 B6 B1 39.9(2) . . . . ?
B7 C1 B6 B1 -103.6(3) . . . . ?
B10 C1 B6 B2 -3.9(4) . . . . ?
B9 C1 B6 B2 67.7(3) . . . . ?
B5 C1 B6 B2 103.7(3) . . . . ?
B7 C1 B6 B2 -39.8(3) . . . . ?
B4 B5 B6 C1 95.5(3) . . . . ?
B9 B5 B6 C1 32.1(3) . . . . ?
B1 B5 B6 C1 134.1(3) . . . . ?
C1 B5 B6 B7 -32.5(3) . . . . ?
B4 B5 B6 B7 63.1(4) . . . . ?
B9 B5 B6 B7 -0.4(4) . . . . ?
B1 B5 B6 B7 101.6(3) . . . . ?
C1 B5 B6 B1 -134.1(3) . . . . ?
B4 B5 B6 B1 -38.5(3) . . . . ?
B9 B5 B6 B1 -102.0(3) . . . . ?
C1 B5 B6 B2 -96.1(3) . . . . ?
B4 B5 B6 B2 -0.6(4) . . . . ?
B9 B5 B6 B2 -64.1(3) . . . . ?
B1 B5 B6 B2 37.9(2) . . . . ?
N1 B1 B6 C1 -153.7(3) . . . . ?
B5 B1 B6 C1 -39.4(2) . . . . ?
B3 B1 B6 C1 61.1(3) . . . . ?
B4 B1 B6 C1 -1.9(3) . . . . ?
B2 B1 B6 C1 99.2(3) . . . . ?
N1 B1 B6 B5 -114.2(3) . . . . ?
B3 B1 B6 B5 100.5(3) . . . . ?
B4 B1 B6 B5 37.5(2) . . . . ?
B2 B1 B6 B5 138.6(3) . . . . ?
N1 B1 B6 B7 144.8(3) . . . . ?
B5 B1 B6 B7 -101.0(3) . . . . ?
B3 B1 B6 B7 -0.5(3) . . . . ?
B4 B1 B6 B7 -63.5(3) . . . . ?
B2 B1 B6 B7 37.6(2) . . . . ?
N1 B1 B6 B2 107.2(3) . . . . ?
B5 B1 B6 B2 -138.6(3) . . . . ?
B3 B1 B6 B2 -38.1(2) . . . . ?
B4 B1 B6 B2 -101.1(3) . . . . ?
N2 B2 B6 C1 155.1(3) . . . . ?
B8 B2 B6 C1 1.6(3) . . . . ?
B7 B2 B6 C1 39.4(3) . . . . ?
B3 B2 B6 C1 -61.1(3) . . . . ?
B1 B2 B6 C1 -98.8(3) . . . . ?
N2 B2 B6 B5 -143.2(3) . . . . ?
B8 B2 B6 B5 63.2(3) . . . . ?
B7 B2 B6 B5 101.0(3) . . . . ?
B3 B2 B6 B5 0.5(3) . . . . ?
B1 B2 B6 B5 -37.2(2) . . . . ?
N2 B2 B6 B7 115.8(4) . . . . ?
B8 B2 B6 B7 -37.8(3) . . . . ?
B3 B2 B6 B7 -100.5(3) . . . . ?
B1 B2 B6 B7 -138.2(3) . . . . ?
N2 B2 B6 B1 -106.0(3) . . . . ?
B8 B2 B6 B1 100.4(3) . . . . ?
B7 B2 B6 B1 138.2(3) . . . . ?
B3 B2 B6 B1 37.7(2) . . . . ?
B10 C1 B7 B8 -40.7(3) . . . . ?
B9 C1 B7 B8 -3.9(4) . . . . ?
B6 C1 B7 B8 102.6(3) . . . . ?
B5 C1 B7 B8 66.5(4) . . . . ?
B9 C1 B7 B10 36.7(3) . . . . ?
B6 C1 B7 B10 143.2(3) . . . . ?
B5 C1 B7 B10 107.2(4) . . . . ?
B10 C1 B7 B2 -103.3(3) . . . . ?
B9 C1 B7 B2 -66.5(4) . . . . ?
B6 C1 B7 B2 40.0(3) . . . . ?
B5 C1 B7 B2 3.9(4) . . . . ?
B10 C1 B7 B6 -143.2(3) . . . . ?
B9 C1 B7 B6 -106.5(3) . . . . ?
B5 C1 B7 B6 -36.1(3) . . . . ?
N2 B2 B7 C1 -147.2(3) . . . . ?
B8 B2 B7 C1 97.7(3) . . . . ?
B6 B2 B7 C1 -38.9(3) . . . . ?
B3 B2 B7 C1 59.9(3) . . . . ?
B1 B2 B7 C1 -2.0(4) . . . . ?
N2 B2 B7 B8 115.0(4) . . . . ?
B6 B2 B7 B8 -136.6(3) . . . . ?
B3 B2 B7 B8 -37.9(2) . . . . ?
B1 B2 B7 B8 -99.7(3) . . . . ?
N2 B2 B7 B10 152.5(3) . . . . ?
B8 B2 B7 B10 37.4(3) . . . . ?
B6 B2 B7 B10 -99.2(3) . . . . ?
B3 B2 B7 B10 -0.4(3) . . . . ?
B1 B2 B7 B10 -62.3(3) . . . . ?
N2 B2 B7 B6 -108.3(4) . . . . ?
B8 B2 B7 B6 136.6(3) . . . . ?
B3 B2 B7 B6 98.8(3) . . . . ?
B1 B2 B7 B6 36.9(3) . . . . ?
B5 B6 B7 C1 32.5(3) . . . . ?
B1 B6 B7 C1 96.0(3) . . . . ?
B2 B6 B7 C1 134.3(3) . . . . ?
C1 B6 B7 B8 -95.4(3) . . . . ?
B5 B6 B7 B8 -62.9(3) . . . . ?
B1 B6 B7 B8 0.6(4) . . . . ?
B2 B6 B7 B8 38.9(3) . . . . ?
C1 B6 B7 B10 -31.9(3) . . . . ?
B5 B6 B7 B10 0.6(4) . . . . ?
B1 B6 B7 B10 64.0(3) . . . . ?
B2 B6 B7 B10 102.3(3) . . . . ?
C1 B6 B7 B2 -134.3(3) . . . . ?
B5 B6 B7 B2 -101.8(3) . . . . ?
B1 B6 B7 B2 -38.3(2) . . . . ?
B9 C2 B8 B7 4.1(4) . . . . ?
B3 C2 B8 B7 -102.5(3) . . . . ?
B10 C2 B8 B7 40.1(3) . . . . ?
B4 C2 B8 B7 -65.9(4) . . . . ?
B9 C2 B8 B10 -36.0(3) . . . . ?
B3 C2 B8 B10 -142.6(3) . . . . ?
B4 C2 B8 B10 -106.0(3) . . . . ?
B9 C2 B8 B2 67.0(4) . . . . ?
B3 C2 B8 B2 -39.6(3) . . . . ?
B10 C2 B8 B2 103.0(3) . . . . ?
B4 C2 B8 B2 -3.0(4) . . . . ?
B9 C2 B8 B3 106.6(3) . . . . ?
B10 C2 B8 B3 142.6(3) . . . . ?
B4 C2 B8 B3 36.6(3) . . . . ?
C1 B7 B8 C2 -0.1(3) . . . . ?
B10 B7 B8 C2 -39.5(3) . . . . ?
B2 B7 B8 C2 99.0(3) . . . . ?
B6 B7 B8 C2 60.2(3) . . . . ?
C1 B7 B8 B10 39.4(3) . . . . ?
B2 B7 B8 B10 138.5(3) . . . . ?
B6 B7 B8 B10 99.7(3) . . . . ?
C1 B7 B8 B2 -99.1(3) . . . . ?
B10 B7 B8 B2 -138.5(3) . . . . ?
B6 B7 B8 B2 -38.8(2) . . . . ?
C1 B7 B8 B3 -60.8(3) . . . . ?
B10 B7 B8 B3 -100.2(3) . . . . ?
B2 B7 B8 B3 38.3(2) . . . . ?
B6 B7 B8 B3 -0.4(4) . . . . ?
N2 B2 B8 C2 147.8(3) . . . . ?
B7 B2 B8 C2 -98.8(3) . . . . ?
B6 B2 B8 C2 -60.6(3) . . . . ?
B3 B2 B8 C2 38.5(3) . . . . ?
B1 B2 B8 C2 1.6(4) . . . . ?
N2 B2 B8 B7 -113.4(4) . . . . ?
B6 B2 B8 B7 38.3(3) . . . . ?
B3 B2 B8 B7 137.3(3) . . . . ?
B1 B2 B8 B7 100.4(3) . . . . ?
N2 B2 B8 B10 -150.6(3) . . . . ?
B7 B2 B8 B10 -37.3(3) . . . . ?
B6 B2 B8 B10 1.0(4) . . . . ?
B3 B2 B8 B10 100.0(3) . . . . ?
B1 B2 B8 B10 63.1(4) . . . . ?
N2 B2 B8 B3 109.4(4) . . . . ?
B7 B2 B8 B3 -137.3(3) . . . . ?
B6 B2 B8 B3 -99.0(3) . . . . ?
B1 B2 B8 B3 -36.9(2) . . . . ?
B1 B3 B8 C2 -96.3(3) . . . . ?
B4 B3 B8 C2 -32.7(3) . . . . ?
B2 B3 B8 C2 -134.9(3) . . . . ?
C2 B3 B8 B7 96.4(3) . . . . ?
B1 B3 B8 B7 0.1(3) . . . . ?
B4 B3 B8 B7 63.7(3) . . . . ?
B2 B3 B8 B7 -38.5(2) . . . . ?
C2 B3 B8 B10 33.0(3) . . . . ?
B1 B3 B8 B10 -63.3(3) . . . . ?
B4 B3 B8 B10 0.3(4) . . . . ?
B2 B3 B8 B10 -101.9(3) . . . . ?
C2 B3 B8 B2 134.9(3) . . . . ?
B1 B3 B8 B2 38.6(2) . . . . ?
B4 B3 B8 B2 102.2(3) . . . . ?
B10 C1 B9 C2 42.3(3) . . . . ?
B6 C1 B9 C2 -64.8(4) . . . . ?
B5 C1 B9 C2 -101.0(3) . . . . ?
B7 C1 B9 C2 6.1(4) . . . . ?
B10 C1 B9 B5 143.3(3) . . . . ?
B6 C1 B9 B5 36.2(3) . . . . ?
B7 C1 B9 B5 107.1(3) . . . . ?
B10 C1 B9 B4 102.9(3) . . . . ?
B6 C1 B9 B4 -4.2(4) . . . . ?
B5 C1 B9 B4 -40.4(3) . . . . ?
B7 C1 B9 B4 66.7(4) . . . . ?
B6 C1 B9 B10 -107.1(3) . . . . ?
B5 C1 B9 B10 -143.3(3) . . . . ?
B7 C1 B9 B10 -36.2(3) . . . . ?
B3 C2 B9 C1 64.7(4) . . . . ?
B10 C2 B9 C1 -41.8(3) . . . . ?
B8 C2 B9 C1 -6.1(4) . . . . ?
B4 C2 B9 C1 101.5(3) . . . . ?
B3 C2 B9 B5 3.6(4) . . . . ?
B10 C2 B9 B5 -102.9(3) . . . . ?
B8 C2 B9 B5 -67.2(4) . . . . ?
B4 C2 B9 B5 40.4(3) . . . . ?
B3 C2 B9 B4 -36.8(3) . . . . ?
B10 C2 B9 B4 -143.3(3) . . . . ?
B8 C2 B9 B4 -107.6(3) . . . . ?
B3 C2 B9 B10 106.5(3) . . . . ?
B8 C2 B9 B10 35.7(3) . . . . ?
B4 C2 B9 B10 143.3(3) . . . . ?
B4 B5 B9 C1 -133.7(3) . . . . ?
B1 B5 B9 C1 -95.9(3) . . . . ?
B6 B5 B9 C1 -32.1(3) . . . . ?
C1 B5 B9 C2 93.6(3) . . . . ?
B4 B5 B9 C2 -40.1(3) . . . . ?
B1 B5 B9 C2 -2.3(4) . . . . ?
B6 B5 B9 C2 61.5(4) . . . . ?
C1 B5 B9 B4 133.7(3) . . . . ?
B1 B5 B9 B4 37.8(3) . . . . ?
B6 B5 B9 B4 101.5(3) . . . . ?
C1 B5 B9 B10 32.3(3) . . . . ?
B4 B5 B9 B10 -101.4(3) . . . . ?
B1 B5 B9 B10 -63.6(4) . . . . ?
B6 B5 B9 B10 0.1(4) . . . . ?
C2 B4 B9 C1 -93.3(3) . . . . ?
B5 B4 B9 C1 40.2(3) . . . . ?
B1 B4 B9 C1 2.6(4) . . . . ?
B3 B4 B9 C1 -60.6(3) . . . . ?
B5 B4 B9 C2 133.5(3) . . . . ?
B1 B4 B9 C2 95.9(3) . . . . ?
B3 B4 B9 C2 32.7(3) . . . . ?
C2 B4 B9 B5 -133.5(3) . . . . ?
B1 B4 B9 B5 -37.6(2) . . . . ?
B3 B4 B9 B5 -100.8(3) . . . . ?
C2 B4 B9 B10 -32.6(3) . . . . ?
B5 B4 B9 B10 100.9(3) . . . . ?
B1 B4 B9 B10 63.3(4) . . . . ?
B3 B4 B9 B10 0.1(4) . . . . ?
B9 C1 B10 C2 -42.1(3) . . . . ?
B6 C1 B10 C2 65.0(4) . . . . ?
B5 C1 B10 C2 -5.9(4) . . . . ?
B7 C1 B10 C2 101.1(3) . . . . ?
B9 C1 B10 B7 -143.2(3) . . . . ?
B6 C1 B10 B7 -36.2(3) . . . . ?
B5 C1 B10 B7 -107.0(3) . . . . ?
B9 C1 B10 B8 -102.5(3) . . . . ?
B6 C1 B10 B8 4.5(4) . . . . ?
B5 C1 B10 B8 -66.4(4) . . . . ?
B7 C1 B10 B8 40.7(3) . . . . ?
B6 C1 B10 B9 107.0(3) . . . . ?
B5 C1 B10 B9 36.2(3) . . . . ?
B7 C1 B10 B9 143.2(3) . . . . ?
B9 C2 B10 C1 42.0(3) . . . . ?
B3 C2 B10 C1 -64.5(3) . . . . ?
B8 C2 B10 C1 -101.3(3) . . . . ?
B4 C2 B10 C1 6.2(4) . . . . ?
B9 C2 B10 B7 103.2(3) . . . . ?
B3 C2 B10 B7 -3.2(4) . . . . ?
B8 C2 B10 B7 -40.0(3) . . . . ?
B4 C2 B10 B7 67.5(3) . . . . ?
B9 C2 B10 B8 143.2(3) . . . . ?
B3 C2 B10 B8 36.8(3) . . . . ?
B4 C2 B10 B8 107.5(3) . . . . ?
B3 C2 B10 B9 -106.4(3) . . . . ?
B8 C2 B10 B9 -143.2(3) . . . . ?
B4 C2 B10 B9 -35.8(3) . . . . ?
B8 B7 B10 C1 133.2(3) . . . . ?
B2 B7 B10 C1 95.7(3) . . . . ?
B6 B7 B10 C1 32.1(3) . . . . ?
C1 B7 B10 C2 -93.6(3) . . . . ?
B8 B7 B10 C2 39.6(3) . . . . ?
B2 B7 B10 C2 2.1(4) . . . . ?
B6 B7 B10 C2 -61.5(4) . . . . ?
C1 B7 B10 B8 -133.2(3) . . . . ?
B2 B7 B10 B8 -37.5(3) . . . . ?
B6 B7 B10 B8 -101.1(3) . . . . ?
C1 B7 B10 B9 -32.5(3) . . . . ?
B8 B7 B10 B9 100.7(3) . . . . ?
B2 B7 B10 B9 63.1(4) . . . . ?
B6 B7 B10 B9 -0.5(4) . . . . ?
C2 B8 B10 C1 93.3(3) . . . . ?
B7 B8 B10 C1 -40.7(3) . . . . ?
B2 B8 B10 C1 -3.2(4) . . . . ?
B3 B8 B10 C1 60.6(4) . . . . ?
B7 B8 B10 C2 -134.0(3) . . . . ?
B2 B8 B10 C2 -96.5(3) . . . . ?
B3 B8 B10 C2 -32.7(3) . . . . ?
C2 B8 B10 B7 134.0(3) . . . . ?
B2 B8 B10 B7 37.5(3) . . . . ?
B3 B8 B10 B7 101.3(3) . . . . ?
C2 B8 B10 B9 32.5(3) . . . . ?
B7 B8 B10 B9 -101.6(3) . . . . ?
B2 B8 B10 B9 -64.0(4) . . . . ?
B3 B8 B10 B9 -0.3(4) . . . . ?
C2 B9 B10 C1 -129.3(3) . . . . ?
B5 B9 B10 C1 -33.0(3) . . . . ?
B4 B9 B10 C1 -96.4(3) . . . . ?
C1 B9 B10 C2 129.3(3) . . . . ?
B5 B9 B10 C2 96.3(3) . . . . ?
B4 B9 B10 C2 32.8(3) . . . . ?
C1 B9 B10 B7 33.2(3) . . . . ?
C2 B9 B10 B7 -96.1(3) . . . . ?
B5 B9 B10 B7 0.2(4) . . . . ?
B4 B9 B10 B7 -63.3(4) . . . . ?
C1 B9 B10 B8 96.5(3) . . . . ?
C2 B9 B10 B8 -32.7(3) . . . . ?
B5 B9 B10 B8 63.6(4) . . . . ?
B4 B9 B10 B8 0.1(4) . . . . ?
C20 O2 B11 O1 6.3(6) . . . . ?
C20 O2 B11 C10 -172.9(4) . . . . ?
C19 O1 B11 O2 3.9(6) . . . . ?
C19 O1 B11 C10 -176.9(5) . . . . ?
C9 C10 B11 O2 -170.3(4) . . . . ?
C5 C10 B11 O2 12.4(6) . . . . ?
C9 C10 B11 O1 10.6(6) . . . . ?
C5 C10 B11 O1 -166.8(4) . . . . ?
C25 O3 B12 O4 -4.0(6) . . . . ?
C25 O3 B12 C18 176.5(5) . . . . ?
C26 O4 B12 O3 -11.8(6) . . . . ?
C26 O4 B12 C18 167.7(4) . . . . ?
C17 C18 B12 O3 174.0(4) . . . . ?
C13 C18 B12 O3 -1.3(7) . . . . ?
C17 C18 B12 O4 -5.5(6) . . . . ?
C13 C18 B12 O4 179.2(4) . . . . ?

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 O3 0.93 2.64 3.116(4) 112.5 .
C4 H4 O2 0.93 2.57 3.058(5) 113.4 .
C12 H12 O3 0.93 2.64 3.116(4) 112.5 .
C4 H4 O2 0.93 2.57 3.058(5) 113.4 .
C4 H4 O2 0.93 2.57 3.058(5) 113.4 .
C12 H12 O3 0.93 2.64 3.116(4) 112.5 .
C4 H4 O2 0.93 2.57 3.058(5) 113.4 .
C12 H12 O3 0.93 2.64 3.116(4) 112.5 .
C4 H4 O2 0.93 2.57 3.058(5) 113.4 .
C12 H12 O3 0.93 2.64 3.116(4) 112.5 .
C4 H4 O2 0.93 2.57 3.058(5) 113.4 .
C12 H12 O3 0.93 2.64 3.116(4) 112.5 .

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_20231125_zh_zhwz228948_0m
_database_code_depnum_ccdc_archive 'CCDC 2323391'
loop_
_audit_author_name
_audit_author_address
'xuebing leng'
;shanghai institute of organic chemistry
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C22 H22 B10 N4'
_chemical_formula_sum            'C23 H24 B10 Cl2 N4'
_chemical_formula_weight         535.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9546(4)
_cell_length_b                   11.4754(5)
_cell_length_c                   13.4220(6)
_cell_angle_alpha                108.262(2)
_cell_angle_beta                 111.1410(10)
_cell_angle_gamma                90.935(2)
_cell_volume                     1343.46(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1006 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.9531.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52039
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.503
_diffrn_reflns_theta_min         2.080
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6313
_reflns_number_total             8123
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         8123
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²+0.4484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups
2. Same fragment restrains
{Cl1A, Cl2A, C23A} sigma for 1-2: 0.02, 1-3: 0.02
as in
{Cl1, Cl2, C23}
3. Others
 Sof(Cl1A)=Sof(Cl2A)=Sof(C23A)=Sof(H23C)=Sof(H23D)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C23)=Sof(H23A)=Sof(H23B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C23A(H23C,H23D)
4.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3A), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21)
4.c Boron cage BH refined with riding coordinates:
 C9(H9), C10(H10), B3(H3B), B4(H4), B5(H5), B6(H6), B7(H7A), B8(H8A), B9(H9A),
 B10(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.7795(3) 0.2372(4) 0.91655(18) 0.0476(4) Uani 0.640(7) 1 d D . P A 1
Cl2 Cl 0.88793(18) 0.2660(2) 0.75049(19) 0.0559(5) Uani 0.640(7) 1 d D . P A 1
C23 C 0.7808(4) 0.1680(3) 0.7782(3) 0.0442(9) Uani 0.640(7) 1 d D . P A 1
H23A H 0.819546 0.088309 0.772333 0.053 Uiso 0.640(7) 1 calc R U P A 1
H23B H 0.680004 0.150545 0.720707 0.053 Uiso 0.640(7) 1 calc R U P A 1
Cl1A Cl 0.7877(6) 0.2188(8) 0.9184(4) 0.0701(18) Uani 0.360(7) 1 d D . P A 2
Cl2A Cl 0.8685(6) 0.2372(7) 0.7332(5) 0.0886(13) Uani 0.360(7) 1 d D . P A 2
C23A C 0.8668(7) 0.1573(5) 0.8232(5) 0.0408(15) Uani 0.360(7) 1 d D . P A 2
H23C H 0.815675 0.072087 0.775690 0.049 Uiso 0.360(7) 1 calc R U P A 2
H23D H 0.968723 0.150293 0.866464 0.049 Uiso 0.360(7) 1 calc R U P A 2
N1 N 0.80914(19) 0.86627(13) 0.65759(16) 0.0504(4) Uani 1 1 d . . . . .
N2 N 0.50194(16) 0.32429(12) 0.66975(12) 0.0377(3) Uani 1 1 d . . . . .
N3 N 0.63535(13) 0.24145(10) 0.45947(9) 0.0249(2) Uani 1 1 d . . . . .
H3 H 0.573921 0.216248 0.484543 0.030 Uiso 1 1 calc R U . . .
N4 N 0.58445(11) 0.21889(10) 0.17760(9) 0.0213(2) Uani 1 1 d . . . . .
C1 C 0.78195(17) 0.76077(13) 0.62767(14) 0.0331(3) Uani 1 1 d . . . . .
C2 C 0.74879(14) 0.62783(12) 0.58797(11) 0.0254(3) Uani 1 1 d . . . . .
C3 C 0.67418(14) 0.57010(12) 0.63351(11) 0.0236(2) Uani 1 1 d . . . . .
H3A H 0.646798 0.618318 0.692969 0.028 Uiso 1 1 calc R U . . .
C4 C 0.63965(13) 0.44159(11) 0.59189(10) 0.0218(2) Uani 1 1 d . . . . .
C5 C 0.56250(15) 0.38052(12) 0.63793(11) 0.0260(3) Uani 1 1 d . . . . .
C6 C 0.67749(14) 0.36662(11) 0.50208(10) 0.0216(2) Uani 1 1 d . . . . .
C7 C 0.75561(16) 0.42805(12) 0.45960(11) 0.0275(3) Uani 1 1 d . . . . .
H7 H 0.785398 0.380719 0.401243 0.033 Uiso 1 1 calc R U . . .
C8 C 0.78975(16) 0.55514(13) 0.50077(12) 0.0290(3) Uani 1 1 d . . . . .
H8 H 0.841608 0.594247 0.469914 0.035 Uiso 1 1 calc R U . . .
C9 C 0.86590(14) -0.00459(12) 0.31048(11) 0.0249(3) Uani 1 1 d . . . . .
H9 H 0.982731 -0.015103 0.326394 0.030 Uiso 1 1 calc R U . . .
C10 C 0.60115(15) -0.10975(11) 0.24693(11) 0.0249(3) Uani 1 1 d . . . . .
H10 H 0.523969 -0.196983 0.217090 0.030 Uiso 1 1 calc R U . . .
C11 C 0.67165(14) 0.31622(11) 0.17672(10) 0.0224(2) Uani 1 1 d . . . . .
C12 C 0.82073(15) 0.33268(13) 0.19989(12) 0.0274(3) Uani 1 1 d . . . . .
H12 H 0.878962 0.271271 0.216750 0.033 Uiso 1 1 calc R U . . .
C13 C 0.88136(17) 0.44111(14) 0.19760(14) 0.0337(3) Uani 1 1 d . . . . .
H13 H 0.982941 0.454637 0.215075 0.040 Uiso 1 1 calc R U . . .
C14 C 0.79621(18) 0.53104(15) 0.17011(14) 0.0370(3) Uani 1 1 d . . . . .
H14 H 0.840588 0.604674 0.169623 0.044 Uiso 1 1 calc R U . . .
C15 C 0.64874(17) 0.51348(13) 0.14380(13) 0.0326(3) Uani 1 1 d . . . . .
H15 H 0.590621 0.573743 0.123781 0.039 Uiso 1 1 calc R U . . .
C16 C 0.58573(15) 0.40575(12) 0.14695(11) 0.0246(3) Uani 1 1 d . . . . .
C17 C 0.43838(14) 0.36025(12) 0.12357(10) 0.0234(2) Uani 1 1 d . . . . .
C18 C 0.30737(16) 0.40792(13) 0.08855(12) 0.0295(3) Uani 1 1 d . . . . .
H18 H 0.306598 0.486537 0.078995 0.035 Uiso 1 1 calc R U . . .
C19 C 0.17968(16) 0.33894(15) 0.06821(12) 0.0335(3) Uani 1 1 d . . . . .
H19 H 0.090221 0.370678 0.045661 0.040 Uiso 1 1 calc R U . . .
C20 C 0.18128(15) 0.22241(15) 0.08063(13) 0.0333(3) Uani 1 1 d . . . . .
H20 H 0.091907 0.175384 0.064601 0.040 Uiso 1 1 calc R U . . .
C21 C 0.30982(14) 0.17342(13) 0.11574(11) 0.0278(3) Uani 1 1 d . . . . .
H21 H 0.309049 0.093614 0.122809 0.033 Uiso 1 1 calc R U . . .
C22 C 0.44009(13) 0.24467(11) 0.14033(10) 0.0214(2) Uani 1 1 d . . . . .
B1 B 0.67366(15) 0.13978(12) 0.37876(11) 0.0210(3) Uani 1 1 d . . . . .
B2 B 0.63875(15) 0.12274(12) 0.22935(11) 0.0197(2) Uani 1 1 d . . . . .
B3 B 0.58926(16) -0.04054(13) 0.14937(12) 0.0238(3) Uani 1 1 d . . . . .
H3B H 0.511085 -0.076093 0.058421 0.029 Uiso 1 1 calc R U . . .
B4 B 0.53177(15) 0.02635(13) 0.26390(12) 0.0220(3) Uani 1 1 d . . . . .
H4 H 0.414602 0.035534 0.247726 0.026 Uiso 1 1 calc R U . . .
B5 B 0.64410(17) -0.01203(13) 0.38321(12) 0.0244(3) Uani 1 1 d . . . . .
H5 H 0.601190 -0.028509 0.444890 0.029 Uiso 1 1 calc R U . . .
B6 B 0.82344(16) 0.05849(14) 0.42618(12) 0.0253(3) Uani 1 1 d . . . . .
H6 H 0.902965 0.089726 0.516659 0.030 Uiso 1 1 calc R U . . .
B7 B 0.82107(15) 0.14185(13) 0.33439(12) 0.0224(3) Uani 1 1 d . . . . .
H7A H 0.899426 0.228727 0.365727 0.027 Uiso 1 1 calc R U . . .
B8 B 0.76893(16) 0.03233(13) 0.19279(12) 0.0235(3) Uani 1 1 d . . . . .
H8A H 0.813371 0.047060 0.131282 0.028 Uiso 1 1 calc R U . . .
B9 B 0.73797(17) -0.11650(14) 0.19981(13) 0.0270(3) Uani 1 1 d . . . . .
H9A H 0.759962 -0.201224 0.141827 0.032 Uiso 1 1 calc R U . . .
B10 B 0.77140(17) -0.10049(14) 0.34334(13) 0.0270(3) Uani 1 1 d . . . . .
H10A H 0.814431 -0.174698 0.378827 0.032 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
Cl1 C23 1.782(4) . ?
Cl2 C23 1.746(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
Cl1A C23A 1.712(7) . ?
Cl2A C23A 1.735(6) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
N1 C1 1.143(2) . ?
N2 C5 1.1436(19) . ?
N3 H3 0.8800 . ?
N3 C6 1.3633(16) . ?
N3 B1 1.4834(16) . ?
N4 C11 1.4090(17) . ?
N4 C22 1.4111(15) . ?
N4 B2 1.4903(16) . ?
C1 C2 1.4378(19) . ?
C2 C3 1.3889(19) . ?
C2 C8 1.4056(18) . ?
C3 H3A 0.9500 . ?
C3 C4 1.3906(17) . ?
C4 C5 1.4349(18) . ?
C4 C6 1.4224(16) . ?
C6 C7 1.4074(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.3751(19) . ?
C8 H8 0.9500 . ?
C9 H9 1.1200 . ?
C9 B6 1.701(2) . ?
C9 B7 1.7076(18) . ?
C9 B8 1.7144(19) . ?
C9 B9 1.692(2) . ?
C9 B10 1.691(2) . ?
C10 H10 1.1200 . ?
C10 B3 1.704(2) . ?
C10 B4 1.7011(18) . ?
C10 B5 1.7090(19) . ?
C10 B9 1.690(2) . ?
C10 B10 1.698(2) . ?
C11 C12 1.3985(18) . ?
C11 C16 1.4093(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.3965(19) . ?
C16 C17 1.4362(19) . ?
C17 C18 1.4012(18) . ?
C17 C22 1.4125(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.3893(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.3952(19) . ?
B1 B2 1.8520(19) . ?
B1 B4 1.783(2) . ?
B1 B5 1.785(2) . ?
B1 B6 1.798(2) . ?
B1 B7 1.774(2) . ?
B2 B3 1.7982(19) . ?
B2 B4 1.792(2) . ?
B2 B7 1.8103(19) . ?
B2 B8 1.7832(19) . ?
B3 H3B 1.1200 . ?
B3 B4 1.786(2) . ?
B3 B8 1.770(2) . ?
B3 B9 1.760(2) . ?
B4 H4 1.1200 . ?
B4 B5 1.782(2) . ?
B5 H5 1.1200 . ?
B5 B6 1.758(2) . ?
B5 B10 1.764(2) . ?
B6 H6 1.1200 . ?
B6 B7 1.775(2) . ?
B6 B10 1.765(2) . ?
B7 H7A 1.1200 . ?
B7 B8 1.797(2) . ?
B8 H8A 1.1200 . ?
B8 B9 1.768(2) . ?
B9 H9A 1.1200 . ?
B9 B10 1.780(2) . ?
B10 H10A 1.1200 . ?

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
Cl1 C23 H23A 109.5 . . ?
Cl1 C23 H23B 109.5 . . ?
Cl2 C23 Cl1 110.8(2) . . ?
Cl2 C23 H23A 109.5 . . ?
Cl2 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
Cl1A C23A Cl2A 117.0(4) . . ?
Cl1A C23A H23C 108.0 . . ?
Cl1A C23A H23D 108.0 . . ?
Cl2A C23A H23C 108.0 . . ?
Cl2A C23A H23D 108.0 . . ?
H23C C23A H23D 107.3 . . ?
C6 N3 H3 114.0 . . ?
C6 N3 B1 132.04(11) . . ?
B1 N3 H3 114.0 . . ?
C11 N4 C22 106.43(10) . . ?
C11 N4 B2 125.79(10) . . ?
C22 N4 B2 126.78(11) . . ?
N1 C1 C2 178.72(17) . . ?
C3 C2 C1 120.70(12) . . ?
C3 C2 C8 119.38(12) . . ?
C8 C2 C1 119.90(12) . . ?
C2 C3 H3A 120.1 . . ?
C2 C3 C4 119.87(11) . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C5 120.56(11) . . ?
C3 C4 C6 121.57(12) . . ?
C6 C4 C5 117.86(11) . . ?
N2 C5 C4 175.30(14) . . ?
N3 C6 C4 119.96(11) . . ?
N3 C6 C7 123.03(11) . . ?
C7 C6 C4 116.99(11) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.40(12) . . ?
C8 C7 H7 119.3 . . ?
C2 C8 H8 119.6 . . ?
C7 C8 C2 120.75(13) . . ?
C7 C8 H8 119.6 . . ?
B6 C9 H9 117.2 . . ?
B6 C9 B7 62.78(8) . . ?
B6 C9 B8 115.86(9) . . ?
B7 C9 H9 117.6 . . ?
B7 C9 B8 63.37(8) . . ?
B8 C9 H9 117.0 . . ?
B9 C9 H9 117.3 . . ?
B9 C9 B6 115.59(11) . . ?
B9 C9 B7 115.00(10) . . ?
B9 C9 B8 62.52(9) . . ?
B10 C9 H9 117.3 . . ?
B10 C9 B6 62.71(9) . . ?
B10 C9 B7 114.82(10) . . ?
B10 C9 B8 115.57(11) . . ?
B10 C9 B9 63.49(9) . . ?
B3 C10 H10 116.9 . . ?
B3 C10 B5 115.94(10) . . ?
B4 C10 H10 117.7 . . ?
B4 C10 B3 63.27(8) . . ?
B4 C10 B5 63.00(8) . . ?
B5 C10 H10 117.4 . . ?
B9 C10 H10 117.7 . . ?
B9 C10 B3 62.49(9) . . ?
B9 C10 B4 114.58(10) . . ?
B9 C10 B5 114.99(11) . . ?
B9 C10 B10 63.40(9) . . ?
B10 C10 H10 117.4 . . ?
B10 C10 B3 115.71(11) . . ?
B10 C10 B4 114.75(10) . . ?
B10 C10 B5 62.38(9) . . ?
N4 C11 C16 109.90(11) . . ?
C12 C11 N4 130.00(12) . . ?
C12 C11 C16 120.10(12) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.24(13) . . ?
C13 C12 H12 120.9 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.50(14) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.45(14) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.01(13) . . ?
C16 C15 H15 120.5 . . ?
C11 C16 C17 106.90(11) . . ?
C15 C16 C11 120.64(13) . . ?
C15 C16 C17 132.46(12) . . ?
C18 C17 C16 132.43(13) . . ?
C18 C17 C22 120.58(13) . . ?
C22 C17 C16 106.99(11) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 118.94(13) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.24(13) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.88(14) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.9 . . ?
C20 C21 C22 118.16(13) . . ?
C22 C21 H21 120.9 . . ?
N4 C22 C17 109.63(11) . . ?
C21 C22 N4 130.22(12) . . ?
C21 C22 C17 120.10(11) . . ?
N3 B1 B2 125.70(10) . . ?
N3 B1 B4 119.10(11) . . ?
N3 B1 B5 116.18(10) . . ?
N3 B1 B6 121.99(11) . . ?
N3 B1 B7 128.85(11) . . ?
B4 B1 B2 59.05(8) . . ?
B4 B1 B5 59.93(8) . . ?
B4 B1 B6 106.32(9) . . ?
B5 B1 B2 107.31(9) . . ?
B5 B1 B6 58.79(8) . . ?
B6 B1 B2 107.51(9) . . ?
B7 B1 B2 59.85(7) . . ?
B7 B1 B4 106.02(9) . . ?
B7 B1 B5 106.27(9) . . ?
B7 B1 B6 59.61(8) . . ?
N4 B2 B1 123.97(10) . . ?
N4 B2 B3 122.31(10) . . ?
N4 B2 B4 125.08(10) . . ?
N4 B2 B7 122.74(10) . . ?
N4 B2 B8 120.88(10) . . ?
B3 B2 B1 106.47(9) . . ?
B3 B2 B7 106.17(9) . . ?
B4 B2 B1 58.54(8) . . ?
B4 B2 B3 59.66(8) . . ?
B4 B2 B7 104.10(9) . . ?
B7 B2 B1 57.93(7) . . ?
B8 B2 B1 106.33(9) . . ?
B8 B2 B3 59.22(8) . . ?
B8 B2 B4 105.97(9) . . ?
B8 B2 B7 60.02(8) . . ?
C10 B3 B2 105.16(9) . . ?
C10 B3 H3B 124.9 . . ?
C10 B3 B4 58.29(8) . . ?
C10 B3 B8 104.12(10) . . ?
C10 B3 B9 58.37(8) . . ?
B2 B3 H3B 121.7 . . ?
B4 B3 B2 60.00(8) . . ?
B4 B3 H3B 122.3 . . ?
B8 B3 B2 59.97(8) . . ?
B8 B3 H3B 122.9 . . ?
B8 B3 B4 106.82(10) . . ?
B9 B3 B2 108.67(10) . . ?
B9 B3 H3B 121.5 . . ?
B9 B3 B4 107.13(10) . . ?
B9 B3 B8 60.11(8) . . ?
C10 B4 B1 105.45(10) . . ?
C10 B4 B2 105.54(9) . . ?
C10 B4 B3 58.44(8) . . ?
C10 B4 H4 125.0 . . ?
C10 B4 B5 58.71(8) . . ?
B1 B4 B2 62.41(8) . . ?
B1 B4 B3 110.07(10) . . ?
B1 B4 H4 120.9 . . ?
B2 B4 H4 120.8 . . ?
B3 B4 B2 60.34(8) . . ?
B3 B4 H4 121.1 . . ?
B5 B4 B1 60.10(8) . . ?
B5 B4 B2 110.12(10) . . ?
B5 B4 B3 108.38(10) . . ?
B5 B4 H4 121.1 . . ?
C10 B5 B1 105.02(10) . . ?
C10 B5 B4 58.28(8) . . ?
C10 B5 H5 125.1 . . ?
C10 B5 B6 104.54(10) . . ?
C10 B5 B10 58.51(8) . . ?
B1 B5 H5 121.5 . . ?
B4 B5 B1 59.97(8) . . ?
B4 B5 H5 121.9 . . ?
B6 B5 B1 60.97(8) . . ?
B6 B5 B4 108.06(10) . . ?
B6 B5 H5 122.1 . . ?
B6 B5 B10 60.14(9) . . ?
B10 B5 B1 109.24(10) . . ?
B10 B5 B4 107.67(10) . . ?
B10 B5 H5 121.2 . . ?
C9 B6 B1 104.58(10) . . ?
C9 B6 B5 104.03(10) . . ?
C9 B6 H6 125.1 . . ?
C9 B6 B7 58.79(8) . . ?
C9 B6 B10 58.38(8) . . ?
B1 B6 H6 122.1 . . ?
B5 B6 B1 60.25(8) . . ?
B5 B6 H6 122.7 . . ?
B5 B6 B7 107.36(10) . . ?
B5 B6 B10 60.10(8) . . ?
B7 B6 B1 59.53(8) . . ?
B7 B6 H6 121.8 . . ?
B10 B6 B1 108.64(10) . . ?
B10 B6 H6 121.2 . . ?
B10 B6 B7 107.96(10) . . ?
C9 B7 B1 105.33(10) . . ?
C9 B7 B2 104.70(10) . . ?
C9 B7 B6 58.43(8) . . ?
C9 B7 H7A 125.2 . . ?
C9 B7 B8 58.50(8) . . ?
B1 B7 B2 62.22(8) . . ?
B1 B7 B6 60.86(8) . . ?
B1 B7 H7A 120.9 . . ?
B1 B7 B8 109.12(10) . . ?
B2 B7 H7A 121.3 . . ?
B6 B7 B2 110.35(10) . . ?
B6 B7 H7A 120.7 . . ?
B6 B7 B8 108.20(10) . . ?
B8 B7 B2 59.24(8) . . ?
B8 B7 H7A 121.8 . . ?
C9 B8 B2 105.59(9) . . ?
C9 B8 B3 103.99(10) . . ?
C9 B8 B7 58.13(8) . . ?
C9 B8 H8A 125.2 . . ?
C9 B8 B9 58.13(8) . . ?
B2 B8 B7 60.74(7) . . ?
B2 B8 H8A 121.0 . . ?
B3 B8 B2 60.81(8) . . ?
B3 B8 B7 107.96(10) . . ?
B3 B8 H8A 122.5 . . ?
B7 B8 H8A 121.8 . . ?
B9 B8 B2 109.01(10) . . ?
B9 B8 B3 59.69(8) . . ?
B9 B8 B7 107.07(10) . . ?
B9 B8 H8A 121.8 . . ?
C9 B9 B3 105.33(10) . . ?
C9 B9 B8 59.35(8) . . ?
C9 B9 H9A 125.6 . . ?
C9 B9 B10 58.22(8) . . ?
C10 B9 C9 100.47(10) . . ?
C10 B9 B3 59.14(8) . . ?
C10 B9 B8 104.78(10) . . ?
C10 B9 H9A 125.8 . . ?
C10 B9 B10 58.53(8) . . ?
B3 B9 B8 60.21(8) . . ?
B3 B9 H9A 121.4 . . ?
B3 B9 B10 108.89(10) . . ?
B8 B9 H9A 121.7 . . ?
B8 B9 B10 108.60(10) . . ?
B10 B9 H9A 121.0 . . ?
C9 B10 C10 100.18(10) . . ?
C9 B10 B5 104.18(10) . . ?
C9 B10 B6 58.91(8) . . ?
C9 B10 B9 58.28(9) . . ?
C9 B10 H10A 126.0 . . ?
C10 B10 B5 59.11(8) . . ?
C10 B10 B6 104.71(10) . . ?
C10 B10 B9 58.07(8) . . ?
C10 B10 H10A 125.8 . . ?
B5 B10 B6 59.76(8) . . ?
B5 B10 B9 107.92(10) . . ?
B5 B10 H10A 122.1 . . ?
B6 B10 B9 108.16(10) . . ?
B6 B10 H10A 121.9 . . ?
B9 B10 H10A 121.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C6 C7 C8 176.59(13) . . . . ?
N3 B1 B2 N4 8.08(19) . . . . ?
N3 B1 B2 B3 -142.53(12) . . . . ?
N3 B1 B2 B4 -105.51(14) . . . . ?
N3 B1 B2 B7 118.41(14) . . . . ?
N3 B1 B2 B8 155.47(12) . . . . ?
N3 B1 B4 C10 -143.84(11) . . . . ?
N3 B1 B4 B2 116.42(12) . . . . ?
N3 B1 B4 B3 154.66(11) . . . . ?
N3 B1 B4 B5 -105.14(12) . . . . ?
N3 B1 B5 C10 148.36(11) . . . . ?
N3 B1 B5 B4 109.97(12) . . . . ?
N3 B1 B5 B6 -113.10(12) . . . . ?
N3 B1 B5 B10 -150.26(11) . . . . ?
N3 B1 B6 C9 -158.68(11) . . . . ?
N3 B1 B6 B5 103.28(13) . . . . ?
N3 B1 B6 B7 -119.41(13) . . . . ?
N3 B1 B6 B10 140.27(12) . . . . ?
N3 B1 B7 C9 147.69(12) . . . . ?
N3 B1 B7 B2 -113.50(14) . . . . ?
N3 B1 B7 B6 108.44(14) . . . . ?
N3 B1 B7 B8 -150.89(12) . . . . ?
N4 C11 C12 C13 -177.25(13) . . . . ?
N4 C11 C16 C15 177.97(12) . . . . ?
N4 C11 C16 C17 -2.54(14) . . . . ?
N4 B2 B3 C10 -152.95(11) . . . . ?
N4 B2 B3 B4 -114.69(13) . . . . ?
N4 B2 B3 B8 109.28(13) . . . . ?
N4 B2 B3 B9 145.87(11) . . . . ?
N4 B2 B4 C10 148.64(11) . . . . ?
N4 B2 B4 B1 -111.77(13) . . . . ?
N4 B2 B4 B3 110.23(13) . . . . ?
N4 B2 B4 B5 -149.54(11) . . . . ?
N4 B2 B7 C9 -147.78(11) . . . . ?
N4 B2 B7 B1 112.40(12) . . . . ?
N4 B2 B7 B6 150.91(11) . . . . ?
N4 B2 B7 B8 -109.48(13) . . . . ?
N4 B2 B8 C9 150.80(11) . . . . ?
N4 B2 B8 B3 -111.63(13) . . . . ?
N4 B2 B8 B7 112.49(13) . . . . ?
N4 B2 B8 B9 -148.13(11) . . . . ?
C1 C2 C3 C4 178.27(13) . . . . ?
C1 C2 C8 C7 -178.27(14) . . . . ?
C2 C3 C4 C5 -179.94(12) . . . . ?
C2 C3 C4 C6 -0.73(19) . . . . ?
C3 C2 C8 C7 0.6(2) . . . . ?
C3 C4 C6 N3 -176.63(12) . . . . ?
C3 C4 C6 C7 1.98(19) . . . . ?
C4 C6 C7 C8 -2.0(2) . . . . ?
C5 C4 C6 N3 2.60(18) . . . . ?
C5 C4 C6 C7 -178.79(12) . . . . ?
C6 N3 B1 B2 -61.1(2) . . . . ?
C6 N3 B1 B4 -132.16(14) . . . . ?
C6 N3 B1 B5 159.27(13) . . . . ?
C6 N3 B1 B6 91.22(17) . . . . ?
C6 N3 B1 B7 16.4(2) . . . . ?
C6 C7 C8 C2 0.7(2) . . . . ?
C8 C2 C3 C4 -0.6(2) . . . . ?
C9 B6 B7 B1 134.25(10) . . . . ?
C9 B6 B7 B2 95.15(10) . . . . ?
C9 B6 B7 B8 32.04(9) . . . . ?
C9 B6 B10 C10 -93.16(11) . . . . ?
C9 B6 B10 B5 -133.04(10) . . . . ?
C9 B6 B10 B9 -32.46(10) . . . . ?
C9 B7 B8 B2 135.33(10) . . . . ?
C9 B7 B8 B3 95.61(11) . . . . ?
C9 B7 B8 B9 32.71(9) . . . . ?
C9 B8 B9 C10 93.57(11) . . . . ?
C9 B8 B9 B3 133.90(10) . . . . ?
C9 B8 B9 B10 32.31(10) . . . . ?
C9 B9 B10 C10 129.04(10) . . . . ?
C9 B9 B10 B5 95.90(11) . . . . ?
C9 B9 B10 B6 32.70(9) . . . . ?
C10 B3 B4 B1 96.23(11) . . . . ?
C10 B3 B4 B2 135.37(10) . . . . ?
C10 B3 B4 B5 32.19(10) . . . . ?
C10 B3 B8 C9 0.69(11) . . . . ?
C10 B3 B8 B2 -99.56(10) . . . . ?
C10 B3 B8 B7 -59.88(11) . . . . ?
C10 B3 B8 B9 39.79(9) . . . . ?
C10 B3 B9 C9 -93.20(11) . . . . ?
C10 B3 B9 B8 -133.20(10) . . . . ?
C10 B3 B9 B10 -32.10(10) . . . . ?
C10 B4 B5 B1 135.16(10) . . . . ?
C10 B4 B5 B6 96.25(11) . . . . ?
C10 B4 B5 B10 32.72(10) . . . . ?
C10 B5 B6 C9 0.36(12) . . . . ?
C10 B5 B6 B1 99.33(10) . . . . ?
C10 B5 B6 B7 61.58(12) . . . . ?
C10 B5 B6 B10 -39.54(9) . . . . ?
C10 B5 B10 C9 93.51(11) . . . . ?
C10 B5 B10 B6 133.72(11) . . . . ?
C10 B5 B10 B9 32.73(10) . . . . ?
C10 B9 B10 C9 -129.04(10) . . . . ?
C10 B9 B10 B5 -33.14(10) . . . . ?
C10 B9 B10 B6 -96.34(11) . . . . ?
C11 N4 C22 C17 -3.75(13) . . . . ?
C11 N4 C22 C21 173.48(13) . . . . ?
C11 N4 B2 B1 89.60(15) . . . . ?
C11 N4 B2 B3 -124.24(13) . . . . ?
C11 N4 B2 B4 162.39(11) . . . . ?
C11 N4 B2 B7 18.74(17) . . . . ?
C11 N4 B2 B8 -53.34(17) . . . . ?
C11 C12 C13 C14 -1.6(2) . . . . ?
C11 C16 C17 C18 -178.70(13) . . . . ?
C11 C16 C17 C22 0.18(14) . . . . ?
C12 C11 C16 C15 -2.08(19) . . . . ?
C12 C11 C16 C17 177.42(11) . . . . ?
C12 C13 C14 C15 -0.4(2) . . . . ?
C13 C14 C15 C16 1.2(2) . . . . ?
C14 C15 C16 C11 0.1(2) . . . . ?
C14 C15 C16 C17 -179.29(14) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C15 C16 C17 C22 179.59(14) . . . . ?
C16 C11 C12 C13 2.8(2) . . . . ?
C16 C17 C18 C19 177.30(13) . . . . ?
C16 C17 C22 N4 2.23(13) . . . . ?
C16 C17 C22 C21 -175.32(11) . . . . ?
C17 C18 C19 C20 -1.1(2) . . . . ?
C18 C17 C22 N4 -178.73(11) . . . . ?
C18 C17 C22 C21 3.72(18) . . . . ?
C18 C19 C20 C21 1.4(2) . . . . ?
C19 C20 C21 C22 0.9(2) . . . . ?
C20 C21 C22 N4 179.67(13) . . . . ?
C20 C21 C22 C17 -3.35(19) . . . . ?
C22 N4 C11 C12 -176.07(13) . . . . ?
C22 N4 C11 C16 3.87(13) . . . . ?
C22 N4 B2 B1 -77.38(16) . . . . ?
C22 N4 B2 B3 68.78(16) . . . . ?
C22 N4 B2 B4 -4.58(18) . . . . ?
C22 N4 B2 B7 -148.24(11) . . . . ?
C22 N4 B2 B8 139.68(12) . . . . ?
C22 C17 C18 C19 -1.46(19) . . . . ?
B1 N3 C6 C4 -170.82(13) . . . . ?
B1 N3 C6 C7 10.7(2) . . . . ?
B1 B2 B3 C10 -1.74(12) . . . . ?
B1 B2 B3 B4 36.52(9) . . . . ?
B1 B2 B3 B8 -99.51(10) . . . . ?
B1 B2 B3 B9 -62.92(12) . . . . ?
B1 B2 B4 C10 -99.60(10) . . . . ?
B1 B2 B4 B3 -138.01(10) . . . . ?
B1 B2 B4 B5 -37.77(9) . . . . ?
B1 B2 B7 C9 99.82(10) . . . . ?
B1 B2 B7 B6 38.51(9) . . . . ?
B1 B2 B7 B8 138.12(10) . . . . ?
B1 B2 B8 C9 2.18(12) . . . . ?
B1 B2 B8 B3 99.75(10) . . . . ?
B1 B2 B8 B7 -36.12(9) . . . . ?
B1 B2 B8 B9 63.26(12) . . . . ?
B1 B4 B5 C10 -135.16(10) . . . . ?
B1 B4 B5 B6 -38.91(9) . . . . ?
B1 B4 B5 B10 -102.44(11) . . . . ?
B1 B5 B6 C9 -98.97(10) . . . . ?
B1 B5 B6 B7 -37.75(9) . . . . ?
B1 B5 B6 B10 -138.88(10) . . . . ?
B1 B5 B10 C9 -2.69(13) . . . . ?
B1 B5 B10 C10 -96.20(11) . . . . ?
B1 B5 B10 B6 37.52(10) . . . . ?
B1 B5 B10 B9 -63.47(13) . . . . ?
B1 B6 B7 C9 -134.25(10) . . . . ?
B1 B6 B7 B2 -39.10(9) . . . . ?
B1 B6 B7 B8 -102.21(10) . . . . ?
B1 B6 B10 C9 95.98(11) . . . . ?
B1 B6 B10 C10 2.83(13) . . . . ?
B1 B6 B10 B5 -37.05(10) . . . . ?
B1 B6 B10 B9 63.53(13) . . . . ?
B1 B7 B8 C9 -96.64(11) . . . . ?
B1 B7 B8 B2 38.69(9) . . . . ?
B1 B7 B8 B3 -1.02(13) . . . . ?
B1 B7 B8 B9 -63.93(12) . . . . ?
B2 N4 C11 C12 14.8(2) . . . . ?
B2 N4 C11 C16 -165.28(11) . . . . ?
B2 N4 C22 C17 165.27(11) . . . . ?
B2 N4 C22 C21 -17.5(2) . . . . ?
B2 B1 B4 C10 99.74(10) . . . . ?
B2 B1 B4 B3 38.24(9) . . . . ?
B2 B1 B4 B5 138.44(10) . . . . ?
B2 B1 B5 C10 1.81(12) . . . . ?
B2 B1 B5 B4 -36.58(9) . . . . ?
B2 B1 B5 B6 100.34(10) . . . . ?
B2 B1 B5 B10 63.18(12) . . . . ?
B2 B1 B6 C9 -1.97(13) . . . . ?
B2 B1 B6 B5 -100.01(10) . . . . ?
B2 B1 B6 B7 37.30(9) . . . . ?
B2 B1 B6 B10 -63.01(12) . . . . ?
B2 B1 B7 C9 -98.81(10) . . . . ?
B2 B1 B7 B6 -138.06(10) . . . . ?
B2 B1 B7 B8 -37.39(9) . . . . ?
B2 B3 B4 C10 -135.37(10) . . . . ?
B2 B3 B4 B1 -39.14(9) . . . . ?
B2 B3 B4 B5 -103.18(11) . . . . ?
B2 B3 B8 C9 100.25(10) . . . . ?
B2 B3 B8 B7 39.68(9) . . . . ?
B2 B3 B8 B9 139.35(10) . . . . ?
B2 B3 B9 C9 3.47(13) . . . . ?
B2 B3 B9 C10 96.67(10) . . . . ?
B2 B3 B9 B8 -36.53(9) . . . . ?
B2 B3 B9 B10 64.57(13) . . . . ?
B2 B4 B5 C10 -96.39(10) . . . . ?
B2 B4 B5 B1 38.77(9) . . . . ?
B2 B4 B5 B6 -0.14(13) . . . . ?
B2 B4 B5 B10 -63.66(12) . . . . ?
B2 B7 B8 C9 -135.33(10) . . . . ?
B2 B7 B8 B3 -39.71(9) . . . . ?
B2 B7 B8 B9 -102.62(11) . . . . ?
B2 B8 B9 C9 -96.92(10) . . . . ?
B2 B8 B9 C10 -3.36(13) . . . . ?
B2 B8 B9 B3 36.97(10) . . . . ?
B2 B8 B9 B10 -64.61(13) . . . . ?
B3 C10 B4 B1 -104.36(11) . . . . ?
B3 C10 B4 B2 -39.32(9) . . . . ?
B3 C10 B4 B5 -143.72(11) . . . . ?
B3 C10 B5 B1 -3.22(14) . . . . ?
B3 C10 B5 B4 35.99(11) . . . . ?
B3 C10 B5 B6 -66.50(13) . . . . ?
B3 C10 B5 B10 -106.85(12) . . . . ?
B3 C10 B9 C9 101.70(10) . . . . ?
B3 C10 B9 B8 40.86(9) . . . . ?
B3 C10 B9 B10 143.88(10) . . . . ?
B3 C10 B10 C9 6.70(13) . . . . ?
B3 C10 B10 B5 107.21(11) . . . . ?
B3 C10 B10 B6 67.01(13) . . . . ?
B3 C10 B10 B9 -35.47(10) . . . . ?
B3 B2 B4 C10 38.41(9) . . . . ?
B3 B2 B4 B1 138.01(10) . . . . ?
B3 B2 B4 B5 100.24(10) . . . . ?
B3 B2 B7 C9 0.23(12) . . . . ?
B3 B2 B7 B1 -99.60(10) . . . . ?
B3 B2 B7 B6 -61.09(12) . . . . ?
B3 B2 B7 B8 38.52(9) . . . . ?
B3 B2 B8 C9 -97.57(11) . . . . ?
B3 B2 B8 B7 -135.87(10) . . . . ?
B3 B2 B8 B9 -36.49(10) . . . . ?
B3 B4 B5 C10 -32.09(10) . . . . ?
B3 B4 B5 B1 103.07(11) . . . . ?
B3 B4 B5 B6 64.16(12) . . . . ?
B3 B4 B5 B10 0.64(14) . . . . ?
B3 B8 B9 C9 -133.90(10) . . . . ?
B3 B8 B9 C10 -40.33(9) . . . . ?
B3 B8 B9 B10 -101.59(11) . . . . ?
B3 B9 B10 C9 -96.71(11) . . . . ?
B3 B9 B10 C10 32.33(10) . . . . ?
B3 B9 B10 B5 -0.81(15) . . . . ?
B3 B9 B10 B6 -64.00(14) . . . . ?
B4 C10 B3 B2 39.08(9) . . . . ?
B4 C10 B3 B8 101.27(10) . . . . ?
B4 C10 B3 B9 141.94(11) . . . . ?
B4 C10 B5 B1 -39.20(9) . . . . ?
B4 C10 B5 B6 -102.49(11) . . . . ?
B4 C10 B5 B10 -142.84(11) . . . . ?
B4 C10 B9 C9 64.43(13) . . . . ?
B4 C10 B9 B3 -37.27(10) . . . . ?
B4 C10 B9 B8 3.60(14) . . . . ?
B4 C10 B9 B10 106.61(12) . . . . ?
B4 C10 B10 C9 -64.17(13) . . . . ?
B4 C10 B10 B5 36.35(10) . . . . ?
B4 C10 B10 B6 -3.86(14) . . . . ?
B4 C10 B10 B9 -106.34(12) . . . . ?
B4 B1 B2 N4 113.59(13) . . . . ?
B4 B1 B2 B3 -37.02(9) . . . . ?
B4 B1 B2 B7 -136.08(10) . . . . ?
B4 B1 B2 B8 -99.02(10) . . . . ?
B4 B1 B5 C10 38.39(9) . . . . ?
B4 B1 B5 B6 136.93(10) . . . . ?
B4 B1 B5 B10 99.76(11) . . . . ?
B4 B1 B6 C9 60.03(12) . . . . ?
B4 B1 B6 B5 -38.01(9) . . . . ?
B4 B1 B6 B7 99.30(10) . . . . ?
B4 B1 B6 B10 -1.02(13) . . . . ?
B4 B1 B7 C9 -60.57(11) . . . . ?
B4 B1 B7 B2 38.24(9) . . . . ?
B4 B1 B7 B6 -99.82(10) . . . . ?
B4 B1 B7 B8 0.85(12) . . . . ?
B4 B2 B3 C10 -38.26(9) . . . . ?
B4 B2 B3 B8 -136.03(10) . . . . ?
B4 B2 B3 B9 -99.44(11) . . . . ?
B4 B2 B7 C9 62.23(11) . . . . ?
B4 B2 B7 B1 -37.60(8) . . . . ?
B4 B2 B7 B6 0.91(12) . . . . ?
B4 B2 B7 B8 100.52(10) . . . . ?
B4 B2 B8 C9 -59.02(12) . . . . ?
B4 B2 B8 B3 38.55(9) . . . . ?
B4 B2 B8 B7 -97.32(10) . . . . ?
B4 B2 B8 B9 2.06(13) . . . . ?
B4 B3 B8 C9 61.34(11) . . . . ?
B4 B3 B8 B2 -38.91(9) . . . . ?
B4 B3 B8 B7 0.77(13) . . . . ?
B4 B3 B8 B9 100.44(11) . . . . ?
B4 B3 B9 C9 -59.91(13) . . . . ?
B4 B3 B9 C10 33.29(9) . . . . ?
B4 B3 B9 B8 -99.91(11) . . . . ?
B4 B3 B9 B10 1.19(14) . . . . ?
B4 B5 B6 C9 -60.52(12) . . . . ?
B4 B5 B6 B1 38.46(9) . . . . ?
B4 B5 B6 B7 0.70(13) . . . . ?
B4 B5 B6 B10 -100.42(11) . . . . ?
B4 B5 B10 C9 60.88(13) . . . . ?
B4 B5 B10 C10 -32.63(10) . . . . ?
B4 B5 B10 B6 101.09(11) . . . . ?
B4 B5 B10 B9 0.10(14) . . . . ?
B5 C10 B3 B2 3.19(14) . . . . ?
B5 C10 B3 B4 -35.89(10) . . . . ?
B5 C10 B3 B8 65.38(12) . . . . ?
B5 C10 B3 B9 106.04(12) . . . . ?
B5 C10 B4 B1 39.36(9) . . . . ?
B5 C10 B4 B2 104.41(10) . . . . ?
B5 C10 B4 B3 143.72(11) . . . . ?
B5 C10 B9 C9 -5.84(13) . . . . ?
B5 C10 B9 B3 -107.54(11) . . . . ?
B5 C10 B9 B8 -66.68(13) . . . . ?
B5 C10 B9 B10 36.34(10) . . . . ?
B5 C10 B10 C9 -100.52(10) . . . . ?
B5 C10 B10 B6 -40.20(10) . . . . ?
B5 C10 B10 B9 -142.68(11) . . . . ?
B5 B1 B2 N4 150.56(11) . . . . ?
B5 B1 B2 B3 -0.05(12) . . . . ?
B5 B1 B2 B4 36.97(9) . . . . ?
B5 B1 B2 B7 -99.11(10) . . . . ?
B5 B1 B2 B8 -62.05(12) . . . . ?
B5 B1 B4 C10 -38.70(9) . . . . ?
B5 B1 B4 B2 -138.44(10) . . . . ?
B5 B1 B4 B3 -100.20(11) . . . . ?
B5 B1 B6 C9 98.04(11) . . . . ?
B5 B1 B6 B7 137.31(10) . . . . ?
B5 B1 B6 B10 36.99(10) . . . . ?
B5 B1 B7 C9 2.09(12) . . . . ?
B5 B1 B7 B2 100.90(10) . . . . ?
B5 B1 B7 B6 -37.16(9) . . . . ?
B5 B1 B7 B8 63.51(12) . . . . ?
B5 B6 B7 C9 -96.18(11) . . . . ?
B5 B6 B7 B1 38.08(9) . . . . ?
B5 B6 B7 B2 -1.02(13) . . . . ?
B5 B6 B7 B8 -64.13(12) . . . . ?
B5 B6 B10 C9 133.04(10) . . . . ?
B5 B6 B10 C10 39.88(10) . . . . ?
B5 B6 B10 B9 100.58(11) . . . . ?
B6 C9 B7 B1 -40.44(9) . . . . ?
B6 C9 B7 B2 -105.11(10) . . . . ?
B6 C9 B7 B8 -143.77(11) . . . . ?
B6 C9 B8 B2 -3.81(14) . . . . ?
B6 C9 B8 B3 -66.92(13) . . . . ?
B6 C9 B8 B7 35.74(11) . . . . ?
B6 C9 B8 B9 -106.79(12) . . . . ?
B6 C9 B9 C10 6.15(13) . . . . ?
B6 C9 B9 B3 66.80(13) . . . . ?
B6 C9 B9 B8 107.22(11) . . . . ?
B6 C9 B9 B10 -36.20(10) . . . . ?
B6 C9 B10 C10 101.12(10) . . . . ?
B6 C9 B10 B5 40.64(10) . . . . ?
B6 C9 B10 B9 143.17(10) . . . . ?
B6 B1 B2 N4 -147.53(12) . . . . ?
B6 B1 B2 B3 61.86(12) . . . . ?
B6 B1 B2 B4 98.88(10) . . . . ?
B6 B1 B2 B7 -37.20(9) . . . . ?
B6 B1 B2 B8 -0.14(13) . . . . ?
B6 B1 B4 C10 -1.21(12) . . . . ?
B6 B1 B4 B2 -100.95(10) . . . . ?
B6 B1 B4 B3 -62.71(12) . . . . ?
B6 B1 B4 B5 37.49(9) . . . . ?
B6 B1 B5 C10 -98.53(11) . . . . ?
B6 B1 B5 B4 -136.93(10) . . . . ?
B6 B1 B5 B10 -37.16(10) . . . . ?
B6 B1 B7 C9 39.25(9) . . . . ?
B6 B1 B7 B2 138.06(10) . . . . ?
B6 B1 B7 B8 100.67(10) . . . . ?
B6 B5 B10 C9 -40.21(10) . . . . ?
B6 B5 B10 C10 -133.72(11) . . . . ?
B6 B5 B10 B9 -100.99(11) . . . . ?
B6 B7 B8 C9 -32.01(9) . . . . ?
B6 B7 B8 B2 103.32(11) . . . . ?
B6 B7 B8 B3 63.60(12) . . . . ?
B6 B7 B8 B9 0.70(13) . . . . ?
B7 C9 B6 B1 39.63(9) . . . . ?
B7 C9 B6 B5 102.02(10) . . . . ?
B7 C9 B6 B10 142.79(11) . . . . ?
B7 C9 B8 B2 -39.55(9) . . . . ?
B7 C9 B8 B3 -102.66(10) . . . . ?
B7 C9 B8 B9 -142.53(10) . . . . ?
B7 C9 B9 C10 -64.20(13) . . . . ?
B7 C9 B9 B3 -3.55(14) . . . . ?
B7 C9 B9 B8 36.87(10) . . . . ?
B7 C9 B9 B10 -106.56(12) . . . . ?
B7 C9 B10 C10 64.79(13) . . . . ?
B7 C9 B10 B5 4.31(14) . . . . ?
B7 C9 B10 B6 -36.33(10) . . . . ?
B7 C9 B10 B9 106.84(11) . . . . ?
B7 B1 B2 N4 -110.33(13) . . . . ?
B7 B1 B2 B3 99.06(10) . . . . ?
B7 B1 B2 B4 136.08(10) . . . . ?
B7 B1 B2 B8 37.06(9) . . . . ?
B7 B1 B4 C10 61.13(12) . . . . ?
B7 B1 B4 B2 -38.61(9) . . . . ?
B7 B1 B4 B3 -0.38(13) . . . . ?
B7 B1 B4 B5 99.82(10) . . . . ?
B7 B1 B5 C10 -61.00(12) . . . . ?
B7 B1 B5 B4 -99.39(10) . . . . ?
B7 B1 B5 B6 37.54(9) . . . . ?
B7 B1 B5 B10 0.38(13) . . . . ?
B7 B1 B6 C9 -39.27(9) . . . . ?
B7 B1 B6 B5 -137.31(10) . . . . ?
B7 B1 B6 B10 -100.32(11) . . . . ?
B7 B2 B3 C10 58.87(12) . . . . ?
B7 B2 B3 B4 97.13(10) . . . . ?
B7 B2 B3 B8 -38.90(9) . . . . ?
B7 B2 B3 B9 -2.31(13) . . . . ?
B7 B2 B4 C10 -62.29(11) . . . . ?
B7 B2 B4 B1 37.31(8) . . . . ?
B7 B2 B4 B3 -100.70(10) . . . . ?
B7 B2 B4 B5 -0.47(12) . . . . ?
B7 B2 B8 C9 38.30(9) . . . . ?
B7 B2 B8 B3 135.87(10) . . . . ?
B7 B2 B8 B9 99.38(11) . . . . ?
B7 B6 B10 C9 32.93(9) . . . . ?
B7 B6 B10 C10 -60.22(13) . . . . ?
B7 B6 B10 B5 -100.10(11) . . . . ?
B7 B6 B10 B9 0.48(14) . . . . ?
B7 B8 B9 C9 -32.71(9) . . . . ?
B7 B8 B9 C10 60.86(12) . . . . ?
B7 B8 B9 B3 101.19(10) . . . . ?
B7 B8 B9 B10 -0.40(13) . . . . ?
B8 C9 B6 B1 3.67(14) . . . . ?
B8 C9 B6 B5 66.05(13) . . . . ?
B8 C9 B6 B7 -35.96(11) . . . . ?
B8 C9 B6 B10 106.83(12) . . . . ?
B8 C9 B7 B1 103.33(10) . . . . ?
B8 C9 B7 B2 38.65(9) . . . . ?
B8 C9 B7 B6 143.77(11) . . . . ?
B8 C9 B9 C10 -101.07(10) . . . . ?
B8 C9 B9 B3 -40.42(9) . . . . ?
B8 C9 B9 B10 -143.43(10) . . . . ?
B8 C9 B10 C10 -6.17(13) . . . . ?
B8 C9 B10 B5 -66.66(13) . . . . ?
B8 C9 B10 B6 -107.30(11) . . . . ?
B8 C9 B10 B9 35.87(10) . . . . ?
B8 B2 B3 C10 97.77(11) . . . . ?
B8 B2 B3 B4 136.03(10) . . . . ?
B8 B2 B3 B9 36.59(10) . . . . ?
B8 B2 B4 C10 0.07(12) . . . . ?
B8 B2 B4 B1 99.66(10) . . . . ?
B8 B2 B4 B3 -38.35(9) . . . . ?
B8 B2 B4 B5 61.89(12) . . . . ?
B8 B2 B7 C9 -38.30(9) . . . . ?
B8 B2 B7 B1 -138.12(10) . . . . ?
B8 B2 B7 B6 -99.61(11) . . . . ?
B8 B3 B4 C10 -96.47(11) . . . . ?
B8 B3 B4 B1 -0.25(13) . . . . ?
B8 B3 B4 B2 38.90(9) . . . . ?
B8 B3 B4 B5 -64.28(12) . . . . ?
B8 B3 B9 C9 40.00(9) . . . . ?
B8 B3 B9 C10 133.20(10) . . . . ?
B8 B3 B9 B10 101.10(11) . . . . ?
B8 B9 B10 C9 -32.74(9) . . . . ?
B8 B9 B10 C10 96.29(11) . . . . ?
B8 B9 B10 B5 63.15(13) . . . . ?
B8 B9 B10 B6 -0.04(14) . . . . ?
B9 C9 B6 B1 -66.66(13) . . . . ?
B9 C9 B6 B5 -4.28(14) . . . . ?
B9 C9 B6 B7 -106.30(11) . . . . ?
B9 C9 B6 B10 36.50(10) . . . . ?
B9 C9 B7 B1 66.78(13) . . . . ?
B9 C9 B7 B2 2.11(14) . . . . ?
B9 C9 B7 B6 107.22(12) . . . . ?
B9 C9 B7 B8 -36.54(11) . . . . ?
B9 C9 B8 B2 102.98(11) . . . . ?
B9 C9 B8 B3 39.87(9) . . . . ?
B9 C9 B8 B7 142.53(10) . . . . ?
B9 C9 B10 C10 -42.05(9) . . . . ?
B9 C9 B10 B5 -102.53(11) . . . . ?
B9 C9 B10 B6 -143.17(10) . . . . ?
B9 C10 B3 B2 -102.86(11) . . . . ?
B9 C10 B3 B4 -141.94(11) . . . . ?
B9 C10 B3 B8 -40.67(9) . . . . ?
B9 C10 B4 B1 -67.40(13) . . . . ?
B9 C10 B4 B2 -2.35(14) . . . . ?
B9 C10 B4 B3 36.96(11) . . . . ?
B9 C10 B4 B5 -106.76(12) . . . . ?
B9 C10 B5 B1 66.91(13) . . . . ?
B9 C10 B5 B4 106.11(11) . . . . ?
B9 C10 B5 B6 3.62(14) . . . . ?
B9 C10 B5 B10 -36.73(11) . . . . ?
B9 C10 B10 C9 42.17(9) . . . . ?
B9 C10 B10 B5 142.68(11) . . . . ?
B9 C10 B10 B6 102.48(11) . . . . ?
B9 B3 B4 C10 -33.32(10) . . . . ?
B9 B3 B4 B1 62.91(12) . . . . ?
B9 B3 B4 B2 102.05(11) . . . . ?
B9 B3 B4 B5 -1.13(13) . . . . ?
B9 B3 B8 C9 -39.10(9) . . . . ?
B9 B3 B8 B2 -139.35(10) . . . . ?
B9 B3 B8 B7 -99.67(11) . . . . ?
B10 C9 B6 B1 -103.16(11) . . . . ?
B10 C9 B6 B5 -40.78(9) . . . . ?
B10 C9 B6 B7 -142.79(11) . . . . ?
B10 C9 B7 B1 -4.14(14) . . . . ?
B10 C9 B7 B2 -68.81(13) . . . . ?
B10 C9 B7 B6 36.30(11) . . . . ?
B10 C9 B7 B8 -107.46(12) . . . . ?
B10 C9 B8 B2 66.75(13) . . . . ?
B10 C9 B8 B3 3.64(13) . . . . ?
B10 C9 B8 B7 106.30(11) . . . . ?
B10 C9 B8 B9 -36.24(10) . . . . ?
B10 C9 B9 C10 42.35(9) . . . . ?
B10 C9 B9 B3 103.00(11) . . . . ?
B10 C9 B9 B8 143.43(10) . . . . ?
B10 C10 B3 B2 -67.06(12) . . . . ?
B10 C10 B3 B4 -106.13(11) . . . . ?
B10 C10 B3 B8 -4.86(13) . . . . ?
B10 C10 B3 B9 35.80(10) . . . . ?
B10 C10 B4 B1 3.25(14) . . . . ?
B10 C10 B4 B2 68.30(13) . . . . ?
B10 C10 B4 B3 107.61(12) . . . . ?
B10 C10 B4 B5 -36.11(11) . . . . ?
B10 C10 B5 B1 103.64(11) . . . . ?
B10 C10 B5 B4 142.84(11) . . . . ?
B10 C10 B5 B6 40.35(10) . . . . ?
B10 C10 B9 C9 -42.18(9) . . . . ?
B10 C10 B9 B3 -143.88(10) . . . . ?
B10 C10 B9 B8 -103.02(11) . . . . ?
B10 B5 B6 C9 39.91(9) . . . . ?
B10 B5 B6 B1 138.88(10) . . . . ?
B10 B5 B6 B7 101.12(11) . . . . ?
B10 B6 B7 C9 -32.77(10) . . . . ?
B10 B6 B7 B1 101.48(11) . . . . ?
B10 B6 B7 B2 62.38(12) . . . . ?
B10 B6 B7 B8 -0.73(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_mj23177_0m
_database_code_depnum_ccdc_archive 'CCDC 2323387'
loop_
_audit_author_name
_audit_author_address
'xuebing leng'
;shanghai institute of organic chemistry
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-03-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H20 B10 Br N'
_chemical_formula_sum            'C16 H20 B10 Br N'
_chemical_formula_weight         414.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.4304(2)
_cell_length_b                   13.1152(3)
_cell_length_c                   14.0118(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.9780(10)
_cell_angle_gamma                90
_cell_volume                     2029.17(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      54.847
_cell_measurement_theta_min      3.483
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    1.802
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0964 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.7655.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25704
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.921
_diffrn_reflns_theta_min         3.884
_diffrn_ambient_temperature      213.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3336
_reflns_number_total             3844
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3844
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+1.1729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0928
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Rigid bond restraints
 B2, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C8(H8), C6(H6), C16(H16), C4(H4), C9(H9), C13(H13),
 C15(H15), C14(H14)
3.b Boron cage BH refined with riding coordinates:
 C1(H1), C7(H7), B12(H12A), B5(H5A), B4(H4A), B11(H11), B3(H3), B6(H6A),
 B8(H8A), B2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.20028(3) -0.85420(2) -0.56917(2) 0.06803(13) Uani 1 1 d . . . . .
N1 N -0.35151(16) -0.62740(13) -0.51669(12) 0.0444(4) Uani 1 1 d . . . . .
C3 C -0.25960(19) -0.56336(16) -0.46191(15) 0.0451(5) Uani 1 1 d . . . . .
C11 C -0.5057(2) -0.74668(17) -0.47346(16) 0.0505(5) Uani 1 1 d . . . . .
C12 C -0.6196(2) -0.71419(19) -0.52666(18) 0.0584(6) Uani 1 1 d . . . . .
H12 H -0.631326 -0.645672 -0.546516 0.070 Uiso 1 1 calc R U . . .
C5 C -0.1023(2) -0.43905(19) -0.42125(18) 0.0584(6) Uani 1 1 d . . . . .
H5 H -0.049894 -0.393056 -0.440888 0.070 Uiso 1 1 calc R U . . .
C2 C -0.2532(2) -0.57450(18) -0.36096(16) 0.0532(5) Uani 1 1 d . . . . .
C8 C -0.1839(2) -0.49395(17) -0.49228(17) 0.0523(5) Uani 1 1 d . . . . .
H8 H -0.188481 -0.484865 -0.559698 0.063 Uiso 1 1 calc R U . . .
C10 C -0.4016(2) -0.67688(17) -0.44733(16) 0.0504(5) Uani 1 1 d . . . . .
C1 C -0.3200(2) -0.61161(19) -0.80347(16) 0.0527(5) Uani 1 1 d . . . . .
H1 H -0.271509 -0.560644 -0.843669 0.063 Uiso 1 1 calc R U . . .
C6 C -0.0955(2) -0.4500(2) -0.32144(19) 0.0634(6) Uani 1 1 d . . . . .
H6 H -0.039148 -0.411284 -0.274691 0.076 Uiso 1 1 calc R U . . .
C16 C -0.4926(3) -0.84723(18) -0.44048(18) 0.0584(6) Uani 1 1 d . . . . .
H16 H -0.416893 -0.870306 -0.402729 0.070 Uiso 1 1 calc R U . . .
C7 C -0.5105(2) -0.7203(2) -0.80584(16) 0.0547(5) Uani 1 1 d . U . . .
H7 H -0.600612 -0.748462 -0.848028 0.066 Uiso 1 1 calc R U . . .
C4 C -0.1703(2) -0.5166(2) -0.29058(17) 0.0637(6) Uani 1 1 d . . . . .
H4 H -0.166155 -0.523466 -0.223000 0.076 Uiso 1 1 calc R U . . .
C9 C -0.3429(3) -0.64699(19) -0.35459(18) 0.0615(6) Uani 1 1 d . . . . .
H9 H -0.359082 -0.670433 -0.295890 0.074 Uiso 1 1 calc R U . . .
C13 C -0.7157(2) -0.7813(2) -0.5507(2) 0.0652(7) Uani 1 1 d . . . . .
H13 H -0.791702 -0.759078 -0.588569 0.078 Uiso 1 1 calc R U . . .
C15 C -0.5895(3) -0.9131(2) -0.4627(2) 0.0673(7) Uani 1 1 d . . . . .
H15 H -0.579843 -0.980417 -0.439035 0.081 Uiso 1 1 calc R U . . .
C14 C -0.6997(3) -0.8814(2) -0.5188(2) 0.0687(7) Uani 1 1 d . . . . .
H14 H -0.764709 -0.927541 -0.535771 0.082 Uiso 1 1 calc R U . . .
B10 B -0.3007(2) -0.76256(18) -0.66622(17) 0.0441(5) Uani 1 1 d . . . . .
B12 B -0.4597(2) -0.75845(19) -0.68608(18) 0.0459(5) Uani 1 1 d . . . . .
H12A H -0.509003 -0.809735 -0.646854 0.055 Uiso 1 1 calc R U . . .
B9 B -0.3708(2) -0.65298(17) -0.62347(17) 0.0407(5) Uani 1 1 d . . . . .
B5 B -0.2505(2) -0.63933(19) -0.68426(18) 0.0449(5) Uani 1 1 d . . . . .
H5A H -0.159840 -0.611089 -0.643476 0.054 Uiso 1 1 calc R U . . .
B4 B -0.2651(2) -0.7324(2) -0.77902(18) 0.0519(6) Uani 1 1 d . . . . .
H4A H -0.185328 -0.764215 -0.800018 0.062 Uiso 1 1 calc R U . . .
B11 B -0.3942(2) -0.8063(2) -0.78017(19) 0.0519(6) Uani 1 1 d . . . . .
H11 H -0.401127 -0.887883 -0.801812 0.062 Uiso 1 1 calc R U . . .
B3 B -0.4023(3) -0.7083(2) -0.86784(19) 0.0580(7) Uani 1 1 d . . . . .
H3 H -0.413671 -0.725103 -0.947359 0.070 Uiso 1 1 calc R U . . .
B6 B -0.3791(2) -0.5564(2) -0.71579(18) 0.0497(6) Uani 1 1 d . . . . .
H6A H -0.372921 -0.474217 -0.696255 0.060 Uiso 1 1 calc R U . . .
B8 B -0.5088(2) -0.6303(2) -0.71727(19) 0.0517(6) Uani 1 1 d . . . . .
H8A H -0.590151 -0.598197 -0.698928 0.062 Uiso 1 1 calc R U . . .
B2 B -0.4716(3) -0.6004(2) -0.8287(2) 0.0586(6) Uani 1 1 d . U . . .
H2 H -0.527797 -0.547148 -0.883390 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 B10 1.951(2) . ?
N1 C3 1.408(3) . ?
N1 C10 1.407(3) . ?
N1 B9 1.493(3) . ?
C3 C2 1.405(3) . ?
C3 C8 1.396(3) . ?
C11 C12 1.390(3) . ?
C11 C10 1.471(3) . ?
C11 C16 1.393(3) . ?
C12 H12 0.9400 . ?
C12 C13 1.379(4) . ?
C5 H5 0.9400 . ?
C5 C8 1.378(3) . ?
C5 C6 1.388(4) . ?
C2 C4 1.401(3) . ?
C2 C9 1.418(4) . ?
C8 H8 0.9400 . ?
C10 C9 1.357(3) . ?
C1 H1 1.1100 . ?
C1 B5 1.693(3) . ?
C1 B4 1.705(4) . ?
C1 B3 1.694(4) . ?
C1 B6 1.709(3) . ?
C1 B2 1.684(4) . ?
C6 H6 0.9400 . ?
C6 C4 1.369(4) . ?
C16 H16 0.9400 . ?
C16 C15 1.375(4) . ?
C7 H7 1.1100 . ?
C7 B12 1.703(3) . ?
C7 B11 1.709(4) . ?
C7 B3 1.692(3) . ?
C7 B8 1.709(4) . ?
C7 B2 1.687(4) . ?
C4 H4 0.9400 . ?
C9 H9 0.9400 . ?
C13 H13 0.9400 . ?
C13 C14 1.383(4) . ?
C15 H15 0.9400 . ?
C15 C14 1.366(4) . ?
C14 H14 0.9400 . ?
B10 B12 1.767(3) . ?
B10 B9 1.820(3) . ?
B10 B5 1.755(3) . ?
B10 B4 1.776(3) . ?
B10 B11 1.771(3) . ?
B12 H12A 1.1100 . ?
B12 B9 1.804(3) . ?
B12 B11 1.789(3) . ?
B12 B8 1.790(4) . ?
B9 B5 1.803(3) . ?
B9 B6 1.795(3) . ?
B9 B8 1.798(3) . ?
B5 H5A 1.1100 . ?
B5 B4 1.779(3) . ?
B5 B6 1.789(4) . ?
B4 H4A 1.1100 . ?
B4 B11 1.762(4) . ?
B4 B3 1.760(4) . ?
B11 H11 1.1100 . ?
B11 B3 1.763(4) . ?
B3 H3 1.1100 . ?
B3 B2 1.777(4) . ?
B6 H6A 1.1100 . ?
B6 B8 1.767(4) . ?
B6 B2 1.758(4) . ?
B8 H8A 1.1100 . ?
B8 B2 1.765(4) . ?
B2 H2 1.1100 . ?

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
C3 N1 B9 125.19(17) . . ?
C10 N1 C3 106.14(17) . . ?
C10 N1 B9 127.42(18) . . ?
C2 C3 N1 108.91(19) . . ?
C8 C3 N1 131.07(19) . . ?
C8 C3 C2 120.0(2) . . ?
C12 C11 C10 121.9(2) . . ?
C12 C11 C16 118.3(2) . . ?
C16 C11 C10 119.8(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C8 C5 H5 119.2 . . ?
C8 C5 C6 121.7(2) . . ?
C6 C5 H5 119.2 . . ?
C3 C2 C9 106.4(2) . . ?
C4 C2 C3 120.1(2) . . ?
C4 C2 C9 133.4(2) . . ?
C3 C8 H8 120.7 . . ?
C5 C8 C3 118.5(2) . . ?
C5 C8 H8 120.7 . . ?
N1 C10 C11 124.21(19) . . ?
C9 C10 N1 109.9(2) . . ?
C9 C10 C11 125.9(2) . . ?
B5 C1 H1 117.5 . . ?
B5 C1 B4 63.14(14) . . ?
B5 C1 B3 114.76(19) . . ?
B5 C1 B6 63.47(14) . . ?
B4 C1 H1 117.1 . . ?
B4 C1 B6 116.24(17) . . ?
B3 C1 H1 117.5 . . ?
B3 C1 B4 62.37(16) . . ?
B3 C1 B6 115.57(18) . . ?
B6 C1 H1 116.9 . . ?
B2 C1 H1 117.5 . . ?
B2 C1 B5 114.88(17) . . ?
B2 C1 B4 115.37(19) . . ?
B2 C1 B3 63.47(17) . . ?
B2 C1 B6 62.42(16) . . ?
C5 C6 H6 119.7 . . ?
C4 C6 C5 120.5(2) . . ?
C4 C6 H6 119.7 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
B12 C7 H7 117.4 . . ?
B12 C7 B11 63.26(14) . . ?
B12 C7 B8 63.27(14) . . ?
B11 C7 H7 117.2 . . ?
B11 C7 B8 116.12(18) . . ?
B3 C7 H7 117.3 . . ?
B3 C7 B12 115.14(18) . . ?
B3 C7 B11 62.45(16) . . ?
B3 C7 B8 115.84(19) . . ?
B8 C7 H7 116.8 . . ?
B2 C7 H7 117.6 . . ?
B2 C7 B12 114.94(18) . . ?
B2 C7 B11 115.23(18) . . ?
B2 C7 B3 63.43(17) . . ?
B2 C7 B8 62.63(16) . . ?
C2 C4 H4 120.4 . . ?
C6 C4 C2 119.2(2) . . ?
C6 C4 H4 120.4 . . ?
C2 C9 H9 125.7 . . ?
C10 C9 C2 108.6(2) . . ?
C10 C9 H9 125.7 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
B12 B10 Br1 121.66(15) . . ?
B12 B10 B9 60.38(13) . . ?
B12 B10 B4 108.41(17) . . ?
B12 B10 B11 60.76(14) . . ?
B9 B10 Br1 119.13(14) . . ?
B5 B10 Br1 120.82(16) . . ?
B5 B10 B12 108.09(17) . . ?
B5 B10 B9 60.54(13) . . ?
B5 B10 B4 60.51(14) . . ?
B5 B10 B11 108.15(18) . . ?
B4 B10 Br1 121.94(16) . . ?
B4 B10 B9 109.77(17) . . ?
B11 B10 Br1 122.57(16) . . ?
B11 B10 B9 109.74(17) . . ?
B11 B10 B4 59.56(14) . . ?
C7 B12 B10 103.83(16) . . ?
C7 B12 H12A 125.4 . . ?
C7 B12 B9 105.05(17) . . ?
C7 B12 B11 58.52(14) . . ?
C7 B12 B8 58.53(15) . . ?
B10 B12 H12A 122.5 . . ?
B10 B12 B9 61.28(13) . . ?
B10 B12 B11 59.75(14) . . ?
B10 B12 B8 108.17(17) . . ?
B9 B12 H12A 121.2 . . ?
B11 B12 H12A 121.0 . . ?
B11 B12 B9 109.66(16) . . ?
B11 B12 B8 108.27(18) . . ?
B8 B12 H12A 121.5 . . ?
B8 B12 B9 60.04(14) . . ?
N1 B9 B10 122.94(17) . . ?
N1 B9 B12 125.31(17) . . ?
N1 B9 B5 121.21(18) . . ?
N1 B9 B6 122.02(18) . . ?
N1 B9 B8 124.71(18) . . ?
B12 B9 B10 58.34(13) . . ?
B5 B9 B10 57.95(13) . . ?
B5 B9 B12 104.42(15) . . ?
B6 B9 B10 105.42(16) . . ?
B6 B9 B12 105.80(17) . . ?
B6 B9 B5 59.64(13) . . ?
B6 B9 B8 58.91(14) . . ?
B8 B9 B10 105.51(16) . . ?
B8 B9 B12 59.57(14) . . ?
B8 B9 B5 105.68(16) . . ?
C1 B5 B10 104.62(17) . . ?
C1 B5 B9 105.49(17) . . ?
C1 B5 H5A 125.0 . . ?
C1 B5 B4 58.76(14) . . ?
C1 B5 B6 58.69(14) . . ?
B10 B5 B9 61.51(13) . . ?
B10 B5 H5A 122.0 . . ?
B10 B5 B4 60.31(14) . . ?
B10 B5 B6 108.48(17) . . ?
B9 B5 H5A 121.0 . . ?
B4 B5 B9 110.39(17) . . ?
B4 B5 H5A 120.5 . . ?
B4 B5 B6 108.65(18) . . ?
B6 B5 B9 59.96(13) . . ?
B6 B5 H5A 121.5 . . ?
C1 B4 B10 103.25(17) . . ?
C1 B4 B5 58.10(14) . . ?
C1 B4 H4A 125.5 . . ?
C1 B4 B11 104.22(19) . . ?
C1 B4 B3 58.50(16) . . ?
B10 B4 B5 59.17(13) . . ?
B10 B4 H4A 123.0 . . ?
B5 B4 H4A 122.1 . . ?
B11 B4 B10 60.10(14) . . ?
B11 B4 B5 107.51(17) . . ?
B11 B4 H4A 122.3 . . ?
B3 B4 B10 107.60(18) . . ?
B3 B4 B5 107.42(19) . . ?
B3 B4 H4A 121.5 . . ?
B3 B4 B11 60.09(16) . . ?
C7 B11 B10 103.40(17) . . ?
C7 B11 B12 58.21(14) . . ?
C7 B11 B4 104.07(19) . . ?
C7 B11 H11 125.6 . . ?
C7 B11 B3 58.32(15) . . ?
B10 B11 B12 59.49(13) . . ?
B10 B11 H11 122.8 . . ?
B12 B11 H11 121.7 . . ?
B4 B11 B10 60.34(14) . . ?
B4 B11 B12 108.03(17) . . ?
B4 B11 H11 122.2 . . ?
B4 B11 B3 59.91(15) . . ?
B3 B11 B10 107.64(18) . . ?
B3 B11 B12 107.55(19) . . ?
B3 B11 H11 121.7 . . ?
C1 B3 B4 59.13(15) . . ?
C1 B3 B11 104.64(18) . . ?
C1 B3 H3 126.0 . . ?
C1 B3 B2 57.99(16) . . ?
C7 B3 C1 100.10(18) . . ?
C7 B3 B4 104.83(18) . . ?
C7 B3 B11 59.22(15) . . ?
C7 B3 H3 125.8 . . ?
C7 B3 B2 58.15(16) . . ?
B4 B3 B11 60.01(15) . . ?
B4 B3 H3 121.7 . . ?
B4 B3 B2 108.15(19) . . ?
B11 B3 H3 121.8 . . ?
B11 B3 B2 108.22(18) . . ?
B2 B3 H3 121.5 . . ?
C1 B6 B9 105.19(17) . . ?
C1 B6 B5 57.85(14) . . ?
C1 B6 H6A 125.2 . . ?
C1 B6 B8 104.22(18) . . ?
C1 B6 B2 58.10(15) . . ?
B9 B6 H6A 121.3 . . ?
B5 B6 B9 60.40(13) . . ?
B5 B6 H6A 122.3 . . ?
B8 B6 B9 60.62(14) . . ?
B8 B6 B5 107.61(18) . . ?
B8 B6 H6A 122.4 . . ?
B2 B6 B9 108.95(19) . . ?
B2 B6 B5 106.71(19) . . ?
B2 B6 H6A 121.7 . . ?
B2 B6 B8 60.11(15) . . ?
C7 B8 B12 58.20(14) . . ?
C7 B8 B9 105.06(18) . . ?
C7 B8 B6 103.85(18) . . ?
C7 B8 H8A 125.3 . . ?
C7 B8 B2 58.09(15) . . ?
B12 B8 B9 60.39(13) . . ?
B12 B8 H8A 121.9 . . ?
B9 B8 H8A 121.5 . . ?
B6 B8 B12 107.65(18) . . ?
B6 B8 B9 60.46(14) . . ?
B6 B8 H8A 122.7 . . ?
B2 B8 B12 107.04(19) . . ?
B2 B8 B9 108.49(18) . . ?
B2 B8 B6 59.69(15) . . ?
B2 B8 H8A 121.9 . . ?
C1 B2 C7 100.7(2) . . ?
C1 B2 B3 58.54(16) . . ?
C1 B2 B6 59.48(15) . . ?
C1 B2 B8 105.34(18) . . ?
C1 B2 H2 125.5 . . ?
C7 B2 B3 58.42(16) . . ?
C7 B2 B6 105.15(18) . . ?
C7 B2 B8 59.28(15) . . ?
C7 B2 H2 125.7 . . ?
B3 B2 H2 120.9 . . ?
B6 B2 B3 109.05(19) . . ?
B6 B2 B8 60.20(15) . . ?
B6 B2 H2 121.4 . . ?
B8 B2 B3 108.9(2) . . ?
B8 B2 H2 121.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 B10 B12 C7 -152.31(16) . . . . ?
Br1 B10 B12 B9 107.90(17) . . . . ?
Br1 B10 B12 B11 -112.31(19) . . . . ?
Br1 B10 B12 B8 146.70(16) . . . . ?
Br1 B10 B9 N1 2.2(3) . . . . ?
Br1 B10 B9 B12 -111.98(18) . . . . ?
Br1 B10 B9 B5 111.03(18) . . . . ?
Br1 B10 B9 B6 148.71(16) . . . . ?
Br1 B10 B9 B8 -149.93(15) . . . . ?
Br1 B10 B5 C1 151.76(15) . . . . ?
Br1 B10 B5 B9 -108.30(17) . . . . ?
Br1 B10 B5 B4 111.73(18) . . . . ?
Br1 B10 B5 B6 -146.87(15) . . . . ?
Br1 B10 B4 C1 -149.35(16) . . . . ?
Br1 B10 B4 B5 -109.94(19) . . . . ?
Br1 B10 B4 B11 111.7(2) . . . . ?
Br1 B10 B4 B3 149.89(18) . . . . ?
Br1 B10 B11 C7 150.61(16) . . . . ?
Br1 B10 B11 B12 110.86(19) . . . . ?
Br1 B10 B11 B4 -110.6(2) . . . . ?
Br1 B10 B11 B3 -148.78(17) . . . . ?
N1 C3 C2 C4 -178.4(2) . . . . ?
N1 C3 C2 C9 0.2(2) . . . . ?
N1 C3 C8 C5 178.7(2) . . . . ?
N1 C10 C9 C2 1.2(3) . . . . ?
N1 B9 B5 C1 -149.75(19) . . . . ?
N1 B9 B5 B10 111.8(2) . . . . ?
N1 B9 B5 B4 148.36(19) . . . . ?
N1 B9 B5 B6 -111.3(2) . . . . ?
N1 B9 B6 C1 147.96(19) . . . . ?
N1 B9 B6 B5 110.0(2) . . . . ?
N1 B9 B6 B8 -114.0(2) . . . . ?
N1 B9 B6 B2 -151.1(2) . . . . ?
N1 B9 B8 C7 -152.79(19) . . . . ?
N1 B9 B8 B12 -114.1(2) . . . . ?
N1 B9 B8 B6 109.6(2) . . . . ?
N1 B9 B8 B2 146.4(2) . . . . ?
C3 N1 C10 C11 176.3(2) . . . . ?
C3 N1 C10 C9 -1.1(2) . . . . ?
C3 N1 B9 B10 90.6(2) . . . . ?
C3 N1 B9 B12 162.72(19) . . . . ?
C3 N1 B9 B5 20.9(3) . . . . ?
C3 N1 B9 B6 -50.5(3) . . . . ?
C3 N1 B9 B8 -122.6(2) . . . . ?
C3 C2 C4 C6 -0.5(4) . . . . ?
C3 C2 C9 C10 -0.8(3) . . . . ?
C11 C12 C13 C14 2.1(4) . . . . ?
C11 C10 C9 C2 -176.2(2) . . . . ?
C11 C16 C15 C14 1.1(4) . . . . ?
C12 C11 C10 N1 -63.1(3) . . . . ?
C12 C11 C10 C9 113.8(3) . . . . ?
C12 C11 C16 C15 1.8(3) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C5 C6 C4 C2 0.6(4) . . . . ?
C2 C3 C8 C5 1.3(3) . . . . ?
C8 C3 C2 C4 -0.5(3) . . . . ?
C8 C3 C2 C9 178.1(2) . . . . ?
C8 C5 C6 C4 0.2(4) . . . . ?
C10 N1 C3 C2 0.5(2) . . . . ?
C10 N1 C3 C8 -177.1(2) . . . . ?
C10 N1 B9 B10 -74.7(3) . . . . ?
C10 N1 B9 B12 -2.7(3) . . . . ?
C10 N1 B9 B5 -144.5(2) . . . . ?
C10 N1 B9 B6 144.1(2) . . . . ?
C10 N1 B9 B8 72.0(3) . . . . ?
C10 C11 C12 C13 179.7(2) . . . . ?
C10 C11 C16 C15 178.8(2) . . . . ?
C1 B5 B4 B10 -133.29(18) . . . . ?
C1 B5 B4 B11 -96.1(2) . . . . ?
C1 B5 B4 B3 -32.82(17) . . . . ?
C1 B5 B6 B9 135.48(18) . . . . ?
C1 B5 B6 B8 96.03(19) . . . . ?
C1 B5 B6 B2 32.81(17) . . . . ?
C1 B4 B11 C7 0.3(2) . . . . ?
C1 B4 B11 B10 -97.30(18) . . . . ?
C1 B4 B11 B12 -60.4(2) . . . . ?
C1 B4 B11 B3 39.86(17) . . . . ?
C1 B4 B3 C7 -93.0(2) . . . . ?
C1 B4 B3 B11 -133.23(18) . . . . ?
C1 B4 B3 B2 -32.23(17) . . . . ?
C1 B3 B2 C7 -129.19(19) . . . . ?
C1 B3 B2 B6 -32.74(17) . . . . ?
C1 B3 B2 B8 -96.8(2) . . . . ?
C1 B6 B8 C7 0.0(2) . . . . ?
C1 B6 B8 B12 60.6(2) . . . . ?
C1 B6 B8 B9 99.64(18) . . . . ?
C1 B6 B8 B2 -39.24(18) . . . . ?
C1 B6 B2 C7 93.7(2) . . . . ?
C1 B6 B2 B3 32.38(17) . . . . ?
C1 B6 B2 B8 133.8(2) . . . . ?
C6 C5 C8 C3 -1.2(4) . . . . ?
C16 C11 C12 C13 -3.4(3) . . . . ?
C16 C11 C10 N1 120.0(2) . . . . ?
C16 C11 C10 C9 -63.0(3) . . . . ?
C16 C15 C14 C13 -2.4(4) . . . . ?
C7 B12 B9 N1 152.0(2) . . . . ?
C7 B12 B9 B10 -97.76(17) . . . . ?
C7 B12 B9 B5 -61.1(2) . . . . ?
C7 B12 B9 B6 0.9(2) . . . . ?
C7 B12 B9 B8 38.84(16) . . . . ?
C7 B12 B11 B10 132.96(19) . . . . ?
C7 B12 B11 B4 95.7(2) . . . . ?
C7 B12 B11 B3 32.44(17) . . . . ?
C7 B12 B8 B9 -134.76(17) . . . . ?
C7 B12 B8 B6 -95.64(19) . . . . ?
C7 B12 B8 B2 -32.80(17) . . . . ?
C7 B11 B3 C1 93.2(2) . . . . ?
C7 B11 B3 B4 133.45(19) . . . . ?
C7 B11 B3 B2 32.58(17) . . . . ?
C7 B3 B2 C1 129.19(19) . . . . ?
C7 B3 B2 B6 96.4(2) . . . . ?
C7 B3 B2 B8 32.40(18) . . . . ?
C7 B8 B2 C1 -93.5(2) . . . . ?
C7 B8 B2 B3 -32.07(18) . . . . ?
C7 B8 B2 B6 -133.69(19) . . . . ?
C4 C2 C9 C10 177.4(3) . . . . ?
C9 C2 C4 C6 -178.5(3) . . . . ?
B10 B12 B9 N1 -110.2(2) . . . . ?
B10 B12 B9 B5 36.65(15) . . . . ?
B10 B12 B9 B6 98.64(17) . . . . ?
B10 B12 B9 B8 136.59(17) . . . . ?
B10 B12 B11 C7 -132.96(19) . . . . ?
B10 B12 B11 B4 -37.27(18) . . . . ?
B10 B12 B11 B3 -100.52(19) . . . . ?
B10 B12 B8 C7 95.40(18) . . . . ?
B10 B12 B8 B9 -39.36(16) . . . . ?
B10 B12 B8 B6 -0.2(2) . . . . ?
B10 B12 B8 B2 62.6(2) . . . . ?
B10 B9 B5 C1 98.49(18) . . . . ?
B10 B9 B5 B4 36.60(17) . . . . ?
B10 B9 B5 B6 136.92(18) . . . . ?
B10 B9 B6 C1 1.1(2) . . . . ?
B10 B9 B6 B5 -36.90(15) . . . . ?
B10 B9 B6 B8 99.07(18) . . . . ?
B10 B9 B6 B2 62.0(2) . . . . ?
B10 B9 B8 C7 -1.3(2) . . . . ?
B10 B9 B8 B12 37.37(15) . . . . ?
B10 B9 B8 B6 -98.91(17) . . . . ?
B10 B9 B8 B2 -62.1(2) . . . . ?
B10 B5 B4 C1 133.29(18) . . . . ?
B10 B5 B4 B11 37.15(18) . . . . ?
B10 B5 B4 B3 100.47(19) . . . . ?
B10 B5 B6 C1 -96.21(18) . . . . ?
B10 B5 B6 B9 39.27(16) . . . . ?
B10 B5 B6 B8 -0.2(2) . . . . ?
B10 B5 B6 B2 -63.4(2) . . . . ?
B10 B4 B11 C7 97.59(18) . . . . ?
B10 B4 B11 B12 36.90(17) . . . . ?
B10 B4 B11 B3 137.15(19) . . . . ?
B10 B4 B3 C1 95.03(19) . . . . ?
B10 B4 B3 C7 2.0(3) . . . . ?
B10 B4 B3 B11 -38.20(17) . . . . ?
B10 B4 B3 B2 62.8(2) . . . . ?
B10 B11 B3 C1 -1.9(2) . . . . ?
B10 B11 B3 C7 -95.13(19) . . . . ?
B10 B11 B3 B4 38.32(17) . . . . ?
B10 B11 B3 B2 -62.6(2) . . . . ?
B12 C7 B11 B10 -40.40(16) . . . . ?
B12 C7 B11 B4 -102.71(18) . . . . ?
B12 C7 B11 B3 -143.06(19) . . . . ?
B12 C7 B3 C1 -64.7(2) . . . . ?
B12 C7 B3 B4 -4.2(3) . . . . ?
B12 C7 B3 B11 36.36(19) . . . . ?
B12 C7 B3 B2 -106.6(2) . . . . ?
B12 C7 B8 B9 39.74(16) . . . . ?
B12 C7 B8 B6 102.39(18) . . . . ?
B12 C7 B8 B2 142.40(19) . . . . ?
B12 C7 B2 C1 64.6(2) . . . . ?
B12 C7 B2 B3 106.9(2) . . . . ?
B12 C7 B2 B6 3.6(3) . . . . ?
B12 C7 B2 B8 -36.94(19) . . . . ?
B12 B10 B9 N1 114.2(2) . . . . ?
B12 B10 B9 B5 -136.99(17) . . . . ?
B12 B10 B9 B6 -99.31(18) . . . . ?
B12 B10 B9 B8 -37.95(16) . . . . ?
B12 B10 B5 C1 -61.3(2) . . . . ?
B12 B10 B5 B9 38.60(15) . . . . ?
B12 B10 B5 B4 -101.37(19) . . . . ?
B12 B10 B5 B6 0.0(2) . . . . ?
B12 B10 B4 C1 61.4(2) . . . . ?
B12 B10 B4 B5 100.82(19) . . . . ?
B12 B10 B4 B11 -37.55(18) . . . . ?
B12 B10 B4 B3 0.6(2) . . . . ?
B12 B10 B11 C7 39.75(16) . . . . ?
B12 B10 B11 B4 138.49(19) . . . . ?
B12 B10 B11 B3 100.4(2) . . . . ?
B12 B9 B5 C1 61.7(2) . . . . ?
B12 B9 B5 B10 -36.83(16) . . . . ?
B12 B9 B5 B4 -0.2(2) . . . . ?
B12 B9 B5 B6 100.09(18) . . . . ?
B12 B9 B6 C1 -59.7(2) . . . . ?
B12 B9 B6 B5 -97.71(17) . . . . ?
B12 B9 B6 B8 38.26(16) . . . . ?
B12 B9 B6 B2 1.2(2) . . . . ?
B12 B9 B8 C7 -38.68(15) . . . . ?
B12 B9 B8 B6 -136.29(18) . . . . ?
B12 B9 B8 B2 -99.5(2) . . . . ?
B12 B11 B3 C1 60.8(2) . . . . ?
B12 B11 B3 C7 -32.40(16) . . . . ?
B12 B11 B3 B4 101.06(19) . . . . ?
B12 B11 B3 B2 0.2(2) . . . . ?
B12 B8 B2 C1 -60.7(2) . . . . ?
B12 B8 B2 C7 32.84(17) . . . . ?
B12 B8 B2 B3 0.8(2) . . . . ?
B12 B8 B2 B6 -100.85(19) . . . . ?
B9 N1 C3 C2 -167.41(19) . . . . ?
B9 N1 C3 C8 15.0(3) . . . . ?
B9 N1 C10 C11 -16.1(3) . . . . ?
B9 N1 C10 C9 166.5(2) . . . . ?
B9 B10 B12 C7 99.78(18) . . . . ?
B9 B10 B12 B11 139.78(18) . . . . ?
B9 B10 B12 B8 38.80(15) . . . . ?
B9 B10 B5 C1 -99.94(18) . . . . ?
B9 B10 B5 B4 -139.96(18) . . . . ?
B9 B10 B5 B6 -38.56(16) . . . . ?
B9 B10 B4 C1 -2.9(2) . . . . ?
B9 B10 B4 B5 36.53(16) . . . . ?
B9 B10 B4 B11 -101.84(19) . . . . ?
B9 B10 B4 B3 -63.6(2) . . . . ?
B9 B10 B11 C7 3.1(2) . . . . ?
B9 B10 B11 B12 -36.61(16) . . . . ?
B9 B10 B11 B4 101.88(19) . . . . ?
B9 B10 B11 B3 63.8(2) . . . . ?
B9 B12 B11 C7 -96.00(19) . . . . ?
B9 B12 B11 B10 36.96(17) . . . . ?
B9 B12 B11 B4 -0.3(3) . . . . ?
B9 B12 B11 B3 -63.6(2) . . . . ?
B9 B12 B8 C7 134.76(17) . . . . ?
B9 B12 B8 B6 39.12(16) . . . . ?
B9 B12 B8 B2 101.96(19) . . . . ?
B9 B5 B4 C1 96.19(19) . . . . ?
B9 B5 B4 B10 -37.10(17) . . . . ?
B9 B5 B4 B11 0.1(2) . . . . ?
B9 B5 B4 B3 63.4(2) . . . . ?
B9 B5 B6 C1 -135.48(18) . . . . ?
B9 B5 B6 B8 -39.45(16) . . . . ?
B9 B5 B6 B2 -102.67(19) . . . . ?
B9 B6 B8 C7 -99.67(18) . . . . ?
B9 B6 B8 B12 -39.08(16) . . . . ?
B9 B6 B8 B2 -138.9(2) . . . . ?
B9 B6 B2 C1 -96.46(19) . . . . ?
B9 B6 B2 C7 -2.8(2) . . . . ?
B9 B6 B2 B3 -64.1(2) . . . . ?
B9 B6 B2 B8 37.29(17) . . . . ?
B9 B8 B2 C1 3.1(3) . . . . ?
B9 B8 B2 C7 96.58(19) . . . . ?
B9 B8 B2 B3 64.5(2) . . . . ?
B9 B8 B2 B6 -37.11(18) . . . . ?
B5 C1 B4 B10 39.95(16) . . . . ?
B5 C1 B4 B11 102.00(18) . . . . ?
B5 C1 B4 B3 142.66(18) . . . . ?
B5 C1 B3 C7 64.8(2) . . . . ?
B5 C1 B3 B4 -36.58(18) . . . . ?
B5 C1 B3 B11 4.1(3) . . . . ?
B5 C1 B3 B2 106.7(2) . . . . ?
B5 C1 B6 B9 -39.18(16) . . . . ?
B5 C1 B6 B8 -102.08(18) . . . . ?
B5 C1 B6 B2 -142.32(19) . . . . ?
B5 C1 B2 C7 -64.3(2) . . . . ?
B5 C1 B2 B3 -106.5(2) . . . . ?
B5 C1 B2 B6 37.07(19) . . . . ?
B5 C1 B2 B8 -3.5(3) . . . . ?
B5 B10 B12 C7 61.1(2) . . . . ?
B5 B10 B12 B9 -38.67(15) . . . . ?
B5 B10 B12 B11 101.12(19) . . . . ?
B5 B10 B12 B8 0.1(2) . . . . ?
B5 B10 B9 N1 -108.8(2) . . . . ?
B5 B10 B9 B12 136.99(17) . . . . ?
B5 B10 B9 B6 37.68(16) . . . . ?
B5 B10 B9 B8 99.04(17) . . . . ?
B5 B10 B4 C1 -39.41(16) . . . . ?
B5 B10 B4 B11 -138.37(19) . . . . ?
B5 B10 B4 B3 -100.2(2) . . . . ?
B5 B10 B11 C7 -61.2(2) . . . . ?
B5 B10 B11 B12 -101.00(18) . . . . ?
B5 B10 B11 B4 37.49(17) . . . . ?
B5 B10 B11 B3 -0.6(2) . . . . ?
B5 B9 B6 C1 37.96(16) . . . . ?
B5 B9 B6 B8 135.97(18) . . . . ?
B5 B9 B6 B2 98.9(2) . . . . ?
B5 B9 B8 C7 59.1(2) . . . . ?
B5 B9 B8 B12 97.76(17) . . . . ?
B5 B9 B8 B6 -38.53(16) . . . . ?
B5 B9 B8 B2 -1.8(2) . . . . ?
B5 B4 B11 C7 60.8(2) . . . . ?
B5 B4 B11 B10 -36.74(17) . . . . ?
B5 B4 B11 B12 0.2(3) . . . . ?
B5 B4 B11 B3 100.4(2) . . . . ?
B5 B4 B3 C1 32.67(16) . . . . ?
B5 B4 B3 C7 -60.4(2) . . . . ?
B5 B4 B3 B11 -100.56(19) . . . . ?
B5 B4 B3 B2 0.4(2) . . . . ?
B5 B6 B8 C7 -60.3(2) . . . . ?
B5 B6 B8 B12 0.3(2) . . . . ?
B5 B6 B8 B9 39.35(16) . . . . ?
B5 B6 B8 B2 -99.5(2) . . . . ?
B5 B6 B2 C1 -32.71(17) . . . . ?
B5 B6 B2 C7 61.0(2) . . . . ?
B5 B6 B2 B3 -0.3(2) . . . . ?
B5 B6 B2 B8 101.05(19) . . . . ?
B4 C1 B5 B10 -40.81(16) . . . . ?
B4 C1 B5 B9 -104.75(18) . . . . ?
B4 C1 B5 B6 -143.80(18) . . . . ?
B4 C1 B3 C7 101.33(19) . . . . ?
B4 C1 B3 B11 40.71(17) . . . . ?
B4 C1 B3 B2 143.30(18) . . . . ?
B4 C1 B6 B9 -3.2(2) . . . . ?
B4 C1 B6 B5 35.98(18) . . . . ?
B4 C1 B6 B8 -66.1(2) . . . . ?
B4 C1 B6 B2 -106.3(2) . . . . ?
B4 C1 B2 C7 6.3(2) . . . . ?
B4 C1 B2 B3 -35.87(18) . . . . ?
B4 C1 B2 B6 107.7(2) . . . . ?
B4 C1 B2 B8 67.2(2) . . . . ?
B4 B10 B12 C7 -3.0(2) . . . . ?
B4 B10 B12 B9 -102.76(18) . . . . ?
B4 B10 B12 B11 37.03(17) . . . . ?
B4 B10 B12 B8 -64.0(2) . . . . ?
B4 B10 B9 N1 -145.35(19) . . . . ?
B4 B10 B9 B12 100.47(19) . . . . ?
B4 B10 B9 B5 -36.51(16) . . . . ?
B4 B10 B9 B6 1.2(2) . . . . ?
B4 B10 B9 B8 62.5(2) . . . . ?
B4 B10 B5 C1 40.03(16) . . . . ?
B4 B10 B5 B9 139.96(18) . . . . ?
B4 B10 B5 B6 101.40(19) . . . . ?
B4 B10 B11 C7 -98.74(19) . . . . ?
B4 B10 B11 B12 -138.49(19) . . . . ?
B4 B10 B11 B3 -38.13(18) . . . . ?
B4 B5 B6 C1 -32.21(16) . . . . ?
B4 B5 B6 B9 103.27(18) . . . . ?
B4 B5 B6 B8 63.8(2) . . . . ?
B4 B5 B6 B2 0.6(2) . . . . ?
B4 B11 B3 C1 -40.27(17) . . . . ?
B4 B11 B3 C7 -133.45(19) . . . . ?
B4 B11 B3 B2 -100.9(2) . . . . ?
B4 B3 B2 C1 32.68(17) . . . . ?
B4 B3 B2 C7 -96.5(2) . . . . ?
B4 B3 B2 B6 -0.1(3) . . . . ?
B4 B3 B2 B8 -64.1(2) . . . . ?
B11 C7 B12 B10 40.62(16) . . . . ?
B11 C7 B12 B9 104.11(18) . . . . ?
B11 C7 B12 B8 143.68(18) . . . . ?
B11 C7 B3 C1 -101.11(19) . . . . ?
B11 C7 B3 B4 -40.57(18) . . . . ?
B11 C7 B3 B2 -142.98(19) . . . . ?
B11 C7 B8 B12 -36.10(18) . . . . ?
B11 C7 B8 B9 3.6(2) . . . . ?
B11 C7 B8 B6 66.3(2) . . . . ?
B11 C7 B8 B2 106.3(2) . . . . ?
B11 C7 B2 C1 -6.1(2) . . . . ?
B11 C7 B2 B3 36.16(18) . . . . ?
B11 C7 B2 B6 -67.2(2) . . . . ?
B11 C7 B2 B8 -107.7(2) . . . . ?
B11 B10 B12 C7 -40.00(17) . . . . ?
B11 B10 B12 B9 -139.78(18) . . . . ?
B11 B10 B12 B8 -100.99(19) . . . . ?
B11 B10 B9 N1 150.95(19) . . . . ?
B11 B10 B9 B12 36.77(16) . . . . ?
B11 B10 B9 B5 -100.22(19) . . . . ?
B11 B10 B9 B6 -62.5(2) . . . . ?
B11 B10 B9 B8 -1.2(2) . . . . ?
B11 B10 B5 C1 3.0(2) . . . . ?
B11 B10 B5 B9 102.89(18) . . . . ?
B11 B10 B5 B4 -37.07(17) . . . . ?
B11 B10 B5 B6 64.3(2) . . . . ?
B11 B10 B4 C1 98.96(19) . . . . ?
B11 B10 B4 B5 138.37(19) . . . . ?
B11 B10 B4 B3 38.20(19) . . . . ?
B11 B12 B9 N1 -146.6(2) . . . . ?
B11 B12 B9 B10 -36.32(17) . . . . ?
B11 B12 B9 B5 0.3(2) . . . . ?
B11 B12 B9 B6 62.3(2) . . . . ?
B11 B12 B9 B8 100.3(2) . . . . ?
B11 B12 B8 C7 32.14(16) . . . . ?
B11 B12 B8 B9 -102.62(18) . . . . ?
B11 B12 B8 B6 -63.5(2) . . . . ?
B11 B12 B8 B2 -0.7(2) . . . . ?
B11 B4 B3 C1 133.23(18) . . . . ?
B11 B4 B3 C7 40.18(18) . . . . ?
B11 B4 B3 B2 101.0(2) . . . . ?
B11 B3 B2 C1 96.2(2) . . . . ?
B11 B3 B2 C7 -33.00(17) . . . . ?
B11 B3 B2 B6 63.5(2) . . . . ?
B11 B3 B2 B8 -0.6(3) . . . . ?
B3 C1 B5 B10 -4.5(2) . . . . ?
B3 C1 B5 B9 -68.5(2) . . . . ?
B3 C1 B5 B4 36.28(19) . . . . ?
B3 C1 B5 B6 -107.5(2) . . . . ?
B3 C1 B4 B10 -102.71(18) . . . . ?
B3 C1 B4 B5 -142.66(18) . . . . ?
B3 C1 B4 B11 -40.66(16) . . . . ?
B3 C1 B6 B9 67.1(2) . . . . ?
B3 C1 B6 B5 106.3(2) . . . . ?
B3 C1 B6 B8 4.2(3) . . . . ?
B3 C1 B6 B2 -36.1(2) . . . . ?
B3 C1 B2 C7 42.22(17) . . . . ?
B3 C1 B2 B6 143.60(19) . . . . ?
B3 C1 B2 B8 103.1(2) . . . . ?
B3 C7 B12 B10 4.6(3) . . . . ?
B3 C7 B12 B9 68.1(2) . . . . ?
B3 C7 B12 B11 -36.1(2) . . . . ?
B3 C7 B12 B8 107.6(2) . . . . ?
B3 C7 B11 B10 102.66(19) . . . . ?
B3 C7 B11 B12 143.06(19) . . . . ?
B3 C7 B11 B4 40.35(17) . . . . ?
B3 C7 B8 B12 -106.5(2) . . . . ?
B3 C7 B8 B9 -66.8(2) . . . . ?
B3 C7 B8 B6 -4.1(3) . . . . ?
B3 C7 B8 B2 35.9(2) . . . . ?
B3 C7 B2 C1 -42.29(17) . . . . ?
B3 C7 B2 B6 -103.3(2) . . . . ?
B3 C7 B2 B8 -143.87(19) . . . . ?
B3 B4 B11 C7 -39.56(17) . . . . ?
B3 B4 B11 B10 -137.15(19) . . . . ?
B3 B4 B11 B12 -100.3(2) . . . . ?
B6 C1 B5 B10 102.99(18) . . . . ?
B6 C1 B5 B9 39.04(16) . . . . ?
B6 C1 B5 B4 143.80(18) . . . . ?
B6 C1 B4 B10 3.9(2) . . . . ?
B6 C1 B4 B5 -36.10(18) . . . . ?
B6 C1 B4 B11 65.9(2) . . . . ?
B6 C1 B4 B3 106.6(2) . . . . ?
B6 C1 B3 C7 -6.3(3) . . . . ?
B6 C1 B3 B4 -107.6(2) . . . . ?
B6 C1 B3 B11 -66.9(2) . . . . ?
B6 C1 B3 B2 35.67(19) . . . . ?
B6 C1 B2 C7 -101.38(18) . . . . ?
B6 C1 B2 B3 -143.60(19) . . . . ?
B6 C1 B2 B8 -40.53(18) . . . . ?
B6 B9 B5 C1 -38.43(16) . . . . ?
B6 B9 B5 B10 -136.92(18) . . . . ?
B6 B9 B5 B4 -100.3(2) . . . . ?
B6 B9 B8 C7 97.61(19) . . . . ?
B6 B9 B8 B12 136.29(18) . . . . ?
B6 B9 B8 B2 36.77(18) . . . . ?
B6 B5 B4 C1 32.18(16) . . . . ?
B6 B5 B4 B10 -101.11(18) . . . . ?
B6 B5 B4 B11 -64.0(2) . . . . ?
B6 B5 B4 B3 -0.6(2) . . . . ?
B6 B8 B2 C1 40.18(18) . . . . ?
B6 B8 B2 C7 133.69(19) . . . . ?
B6 B8 B2 B3 101.6(2) . . . . ?
B8 C7 B12 B10 -103.06(18) . . . . ?
B8 C7 B12 B9 -39.57(16) . . . . ?
B8 C7 B12 B11 -143.68(18) . . . . ?
B8 C7 B11 B10 -4.3(2) . . . . ?
B8 C7 B11 B12 36.10(18) . . . . ?
B8 C7 B11 B4 -66.6(2) . . . . ?
B8 C7 B11 B3 -107.0(2) . . . . ?
B8 C7 B3 C1 6.3(3) . . . . ?
B8 C7 B3 B4 66.8(3) . . . . ?
B8 C7 B3 B11 107.4(2) . . . . ?
B8 C7 B3 B2 -35.58(19) . . . . ?
B8 C7 B2 C1 101.59(19) . . . . ?
B8 C7 B2 B3 143.87(19) . . . . ?
B8 C7 B2 B6 40.55(17) . . . . ?
B8 B12 B9 N1 113.2(2) . . . . ?
B8 B12 B9 B10 -136.59(17) . . . . ?
B8 B12 B9 B5 -99.94(17) . . . . ?
B8 B12 B9 B6 -37.95(16) . . . . ?
B8 B12 B11 C7 -32.14(17) . . . . ?
B8 B12 B11 B10 100.82(19) . . . . ?
B8 B12 B11 B4 63.5(2) . . . . ?
B8 B12 B11 B3 0.3(2) . . . . ?
B8 B9 B5 C1 -0.2(2) . . . . ?
B8 B9 B5 B10 -98.74(18) . . . . ?
B8 B9 B5 B4 -62.1(2) . . . . ?
B8 B9 B5 B6 38.19(16) . . . . ?
B8 B9 B6 C1 -98.01(19) . . . . ?
B8 B9 B6 B5 -135.97(18) . . . . ?
B8 B9 B6 B2 -37.07(18) . . . . ?
B8 B6 B2 C1 -133.8(2) . . . . ?
B8 B6 B2 C7 -40.09(17) . . . . ?
B8 B6 B2 B3 -101.4(2) . . . . ?
B2 C1 B5 B10 66.3(2) . . . . ?
B2 C1 B5 B9 2.4(3) . . . . ?
B2 C1 B5 B4 107.1(2) . . . . ?
B2 C1 B5 B6 -36.7(2) . . . . ?
B2 C1 B4 B10 -66.4(2) . . . . ?
B2 C1 B4 B5 -106.4(2) . . . . ?
B2 C1 B4 B11 -4.4(2) . . . . ?
B2 C1 B4 B3 36.29(18) . . . . ?
B2 C1 B3 C7 -41.97(17) . . . . ?
B2 C1 B3 B4 -143.30(18) . . . . ?
B2 C1 B3 B11 -102.6(2) . . . . ?
B2 C1 B6 B9 103.1(2) . . . . ?
B2 C1 B6 B5 142.32(19) . . . . ?
B2 C1 B6 B8 40.24(18) . . . . ?
B2 C7 B12 B10 -66.4(2) . . . . ?
B2 C7 B12 B9 -2.9(2) . . . . ?
B2 C7 B12 B11 -107.0(2) . . . . ?
B2 C7 B12 B8 36.70(19) . . . . ?
B2 C7 B11 B10 66.1(2) . . . . ?
B2 C7 B11 B12 106.5(2) . . . . ?
B2 C7 B11 B4 3.8(2) . . . . ?
B2 C7 B11 B3 -36.53(19) . . . . ?
B2 C7 B3 C1 41.88(17) . . . . ?
B2 C7 B3 B4 102.4(2) . . . . ?
B2 C7 B3 B11 142.98(19) . . . . ?
B2 C7 B8 B12 -142.40(19) . . . . ?
B2 C7 B8 B9 -102.66(19) . . . . ?
B2 C7 B8 B6 -40.01(17) . . . . ?
B2 B6 B8 C7 39.21(18) . . . . ?
B2 B6 B8 B12 99.8(2) . . . . ?
B2 B6 B8 B9 138.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_20231031_zm_hdlg_wpz_0m
_database_code_depnum_ccdc_archive 'CCDC 2323389'
loop_
_audit_author_name
_audit_author_address
'xuebing leng'
;shanghai institute of organic chemistry
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        123
_chemical_formula_moiety         'C17 H24 B10 N2 O3'
_chemical_formula_sum            'C17 H24 B10 N2 O3'
_chemical_formula_weight         412.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.712(2)
_cell_length_b                   11.259(3)
_cell_length_c                   19.629(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.430(13)
_cell_angle_gamma                90
_cell_volume                     2146.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    238
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      67.60
_cell_measurement_theta_min      28.29
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1428 before and 0.0837 after correction.
The Ratio of minimum to maximum transmission is 0.6611.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15785
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.031
_diffrn_reflns_theta_min         4.527
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2780
_reflns_number_total             3870
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0030(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3870
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1262P)²+0.2895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2056
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O3A: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
3. Others
 Sof(O3A)=1-FVAR(1)
 Sof(O3)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4a), C5(H5a), C9(H9a), C10(H10), C13(H13), C14(H14), C16(H16)
4.b Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C17(H17a,H17b,H17c)
4.c Boron cage BH refined with riding coordinates:
 C1(H1), B1(H1a), C2(H2), B2(H2a), B3(H3a), B4(H4), B5(H5), B6(H6), B7(H7),
 B9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3244(2) 0.29158(16) 0.69818(10) 0.0306(5) Uani 1 1 d . . . . .
O1 O 0.1763(2) -0.02939(15) 0.49797(9) 0.0372(5) Uani 1 1 d . . . . .
C1 C 0.7008(3) 0.2576(2) 0.79646(13) 0.0338(6) Uani 1 1 d . . . . .
H1 H 0.790049 0.194773 0.794311 0.041 Uiso 1 1 calc R U . . .
B1 B 0.4441(3) 0.4367(2) 0.80146(14) 0.0312(6) Uani 1 1 d . . . . .
H1A H 0.354445 0.499071 0.803888 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5408(3) 0.3919(2) 0.86994(13) 0.0354(6) Uani 1 1 d . . . . .
H2 H 0.513418 0.427677 0.921345 0.042 Uiso 1 1 calc R U . . .
B2 B 0.6167(3) 0.4876(2) 0.81343(15) 0.0343(7) Uani 1 1 d . . . . .
H2A H 0.640261 0.583225 0.824066 0.041 Uiso 1 1 calc R U . . .
N2 N 0.5403(2) 0.53317(17) 0.67775(11) 0.0332(5) Uani 1 1 d . . . . .
O2 O 0.7073(3) 0.5116(2) 0.51272(11) 0.0744(8) Uani 1 1 d . . . . .
C3 C 0.4591(3) 0.6307(2) 0.69104(15) 0.0409(7) Uani 1 1 d . . . . .
H3 H 0.410892 0.643759 0.732297 0.049 Uiso 1 1 calc R U . . .
O3A O 0.675(8) 0.365(2) 0.581(2) 0.13(3) Uani 0.19(2) 1 d . . P A 2
O3 O 0.7653(5) 0.4041(7) 0.6037(2) 0.060(2) Uani 0.81(2) 1 d . . P A 1
B3 B 0.7103(3) 0.3714(3) 0.85286(16) 0.0368(7) Uani 1 1 d . . . . .
H3A H 0.797554 0.389236 0.889055 0.044 Uiso 1 1 calc R U . . .
B4 B 0.5964(3) 0.2500(3) 0.86575(16) 0.0377(7) Uani 1 1 d . . . . .
H4 H 0.609654 0.188509 0.910169 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4579(3) 0.7064(3) 0.63623(18) 0.0527(8) Uani 1 1 d . . . . .
H4A H 0.410377 0.780002 0.633087 0.063 Uiso 1 1 calc R U . . .
B5 B 0.4318(3) 0.2902(2) 0.83452(14) 0.0340(7) Uani 1 1 d . . . . .
H5 H 0.335194 0.256689 0.858723 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5388(3) 0.6555(3) 0.58642(16) 0.0517(8) Uani 1 1 d . . . . .
H5A H 0.556089 0.687824 0.542594 0.062 Uiso 1 1 calc R U . . .
C6 C 0.5892(3) 0.5511(2) 0.61113(13) 0.0408(7) Uani 1 1 d . . . . .
B6 B 0.5407(3) 0.1988(2) 0.78509(15) 0.0338(7) Uani 1 1 d . . . . .
H6 H 0.518042 0.102560 0.775970 0.041 Uiso 1 1 calc R U . . .
B7 B 0.6195(3) 0.2892(2) 0.72162(15) 0.0309(6) Uani 1 1 d . . . . .
H7 H 0.647550 0.252170 0.670613 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6909(4) 0.4755(3) 0.57747(15) 0.0490(8) Uani 1 1 d . . . . .
B8 B 0.4445(3) 0.3137(2) 0.74422(14) 0.0297(6) Uani 1 1 d . . . . .
C8 C 0.8076(5) 0.4513(3) 0.47256(19) 0.0770(13) Uani 1 1 d . . . . .
H8A H 0.796097 0.473804 0.424625 0.116 Uiso 1 1 calc R U . . .
H8B H 0.795391 0.365309 0.477293 0.116 Uiso 1 1 calc R U . . .
H8C H 0.900156 0.473468 0.488227 0.116 Uiso 1 1 calc R U . . .
B9 B 0.7272(3) 0.3965(2) 0.76432(16) 0.0352(7) Uani 1 1 d . . . . .
H9 H 0.825796 0.429461 0.741927 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2037(3) 0.3570(2) 0.69754(14) 0.0372(6) Uani 1 1 d . . . . .
H9A H 0.186145 0.422336 0.726855 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1135(3) 0.3163(2) 0.64986(14) 0.0378(6) Uani 1 1 d . . . . .
H10 H 0.024186 0.346753 0.640396 0.045 Uiso 1 1 calc R U . . .
B10 B 0.5625(3) 0.4395(2) 0.73113(15) 0.0302(6) Uani 1 1 d . . . . .
C11 C 0.1793(3) 0.2182(2) 0.61646(12) 0.0308(6) Uani 1 1 d . . . . .
C12 C 0.3105(3) 0.20505(19) 0.64768(12) 0.0291(6) Uani 1 1 d . . . . .
C13 C 0.3989(3) 0.1143(2) 0.62805(13) 0.0337(6) Uani 1 1 d . . . . .
H13 H 0.486765 0.105652 0.649075 0.040 Uiso 1 1 calc R U . . .
C14 C 0.1386(3) 0.1396(2) 0.56518(12) 0.0322(6) Uani 1 1 d . . . . .
H14 H 0.051511 0.148138 0.543344 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2268(3) 0.0490(2) 0.54666(12) 0.0300(6) Uani 1 1 d . . . . .
C16 C 0.3564(3) 0.0364(2) 0.57712(13) 0.0340(6) Uani 1 1 d . . . . .
H16 H 0.415831 -0.025771 0.562953 0.041 Uiso 1 1 calc R U . . .
C17 C 0.2624(3) -0.1243(2) 0.47765(14) 0.0422(7) Uani 1 1 d . . . . .
H17A H 0.214435 -0.172740 0.443448 0.063 Uiso 1 1 calc R U . . .
H17B H 0.285206 -0.173576 0.517337 0.063 Uiso 1 1 calc R U . . .
H17C H 0.347291 -0.092375 0.458119 0.063 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
N1 B8 1.491(3) . ?
N1 C9 1.385(3) . ?
N1 C12 1.396(3) . ?
O1 C15 1.388(3) . ?
O1 C17 1.417(3) . ?
C1 H1 1.1200 . ?
C1 B3 1.695(4) . ?
C1 B4 1.705(4) . ?
C1 B6 1.703(4) . ?
C1 B7 1.700(4) . ?
C1 B9 1.707(4) . ?
B1 H1A 1.1200 . ?
B1 C2 1.710(4) . ?
B1 B2 1.786(4) . ?
B1 B5 1.777(4) . ?
B1 B8 1.783(4) . ?
B1 B10 1.804(4) . ?
C2 H2 1.1200 . ?
C2 B2 1.717(4) . ?
C2 B3 1.699(4) . ?
C2 B4 1.689(4) . ?
C2 B5 1.704(4) . ?
B2 H2A 1.1200 . ?
B2 B3 1.768(4) . ?
B2 B9 1.774(4) . ?
B2 B10 1.780(4) . ?
N2 C3 1.378(3) . ?
N2 C6 1.409(3) . ?
N2 B10 1.501(3) . ?
O2 C7 1.345(4) . ?
O2 C8 1.429(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(4) . ?
O3A C7 1.26(3) . ?
O3 C7 1.195(5) . ?
B3 H3A 1.1200 . ?
B3 B4 1.778(5) . ?
B3 B9 1.770(4) . ?
B4 H4 1.1200 . ?
B4 B5 1.768(4) . ?
B4 B6 1.766(4) . ?
C4 H4A 0.9500 . ?
C4 C5 1.383(5) . ?
B5 H5 1.1200 . ?
B5 B6 1.771(4) . ?
B5 B8 1.797(4) . ?
C5 H5A 0.9500 . ?
C5 C6 1.362(4) . ?
C6 C7 1.465(5) . ?
B6 H6 1.1200 . ?
B6 B7 1.786(4) . ?
B6 B8 1.783(4) . ?
B7 H7 1.1200 . ?
B7 B8 1.782(4) . ?
B7 B9 1.801(4) . ?
B7 B10 1.790(4) . ?
B8 B10 1.841(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
B9 H9 1.1200 . ?
B9 B10 1.789(4) . ?
C9 H9A 0.9500 . ?
C9 C10 1.356(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.437(4) . ?
C11 C12 1.418(3) . ?
C11 C14 1.396(3) . ?
C12 C13 1.391(4) . ?
C13 H13 0.9500 . ?
C13 C16 1.390(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C15 C16 1.397(4) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
C9 N1 B8 125.1(2) . . ?
C9 N1 C12 106.7(2) . . ?
C12 N1 B8 128.2(2) . . ?
C15 O1 C17 117.9(2) . . ?
B3 C1 H1 117.6 . . ?
B3 C1 B4 63.05(18) . . ?
B3 C1 B6 115.1(2) . . ?
B3 C1 B7 115.38(19) . . ?
B3 C1 B9 62.69(17) . . ?
B4 C1 H1 117.6 . . ?
B4 C1 B9 115.7(2) . . ?
B6 C1 H1 117.1 . . ?
B6 C1 B4 62.43(18) . . ?
B6 C1 B9 116.6(2) . . ?
B7 C1 H1 117.0 . . ?
B7 C1 B4 115.1(2) . . ?
B7 C1 B6 63.29(17) . . ?
B7 C1 B9 63.82(16) . . ?
B9 C1 H1 116.5 . . ?
C2 B1 H1A 125.0 . . ?
C2 B1 B2 58.79(17) . . ?
C2 B1 B5 58.49(16) . . ?
C2 B1 B8 105.24(19) . . ?
C2 B1 B10 104.9(2) . . ?
B2 B1 H1A 121.5 . . ?
B2 B1 B10 59.46(17) . . ?
B5 B1 H1A 120.8 . . ?
B5 B1 B2 108.4(2) . . ?
B5 B1 B8 60.65(15) . . ?
B5 B1 B10 109.9(2) . . ?
B8 B1 H1A 121.3 . . ?
B8 B1 B2 109.0(2) . . ?
B8 B1 B10 61.75(16) . . ?
B10 B1 H1A 121.5 . . ?
B1 C2 H2 118.0 . . ?
B1 C2 B2 62.82(17) . . ?
B2 C2 H2 117.6 . . ?
B3 C2 B1 114.3(2) . . ?
B3 C2 H2 117.6 . . ?
B3 C2 B2 62.34(18) . . ?
B3 C2 B5 115.4(2) . . ?
B4 C2 B1 114.5(2) . . ?
B4 C2 H2 117.5 . . ?
B4 C2 B2 115.0(2) . . ?
B4 C2 B3 63.30(18) . . ?
B4 C2 B5 62.77(17) . . ?
B5 C2 B1 62.72(16) . . ?
B5 C2 H2 117.3 . . ?
B5 C2 B2 115.3(2) . . ?
B1 B2 H2A 121.5 . . ?
C2 B2 B1 58.40(16) . . ?
C2 B2 H2A 124.8 . . ?
C2 B2 B3 58.33(17) . . ?
C2 B2 B9 104.7(2) . . ?
C2 B2 B10 105.7(2) . . ?
B3 B2 B1 107.4(2) . . ?
B3 B2 H2A 121.7 . . ?
B3 B2 B9 59.95(17) . . ?
B3 B2 B10 108.6(2) . . ?
B9 B2 B1 108.3(2) . . ?
B9 B2 H2A 122.2 . . ?
B9 B2 B10 60.46(17) . . ?
B10 B2 B1 60.77(17) . . ?
B10 B2 H2A 121.4 . . ?
C3 N2 C6 105.0(2) . . ?
C3 N2 B10 120.5(2) . . ?
C6 N2 B10 134.5(2) . . ?
C7 O2 C8 117.6(3) . . ?
N2 C3 H3 124.8 . . ?
C4 C3 N2 110.4(3) . . ?
C4 C3 H3 124.8 . . ?
C1 B3 C2 100.6(2) . . ?
C1 B3 B2 104.4(2) . . ?
C1 B3 H3A 125.9 . . ?
C1 B3 B4 58.73(17) . . ?
C1 B3 B9 58.97(16) . . ?
C2 B3 B2 59.33(17) . . ?
C2 B3 H3A 125.5 . . ?
C2 B3 B4 58.10(17) . . ?
C2 B3 B9 105.6(2) . . ?
B2 B3 H3A 122.0 . . ?
B2 B3 B4 108.2(2) . . ?
B2 B3 B9 60.20(17) . . ?
B4 B3 H3A 121.1 . . ?
B9 B3 H3A 121.3 . . ?
B9 B3 B4 109.0(2) . . ?
C1 B4 B3 58.23(17) . . ?
C1 B4 H4 125.9 . . ?
C1 B4 B5 104.6(2) . . ?
C1 B4 B6 58.74(17) . . ?
C2 B4 C1 100.6(2) . . ?
C2 B4 B3 58.61(17) . . ?
C2 B4 H4 125.6 . . ?
C2 B4 B5 59.03(17) . . ?
C2 B4 B6 104.9(2) . . ?
B3 B4 H4 121.2 . . ?
B5 B4 B3 108.4(2) . . ?
B5 B4 H4 121.8 . . ?
B6 B4 B3 108.1(2) . . ?
B6 B4 H4 121.9 . . ?
B6 B4 B5 60.15(17) . . ?
C3 C4 H4A 126.4 . . ?
C3 C4 C5 107.2(3) . . ?
C5 C4 H4A 126.4 . . ?
B1 B5 H5 121.8 . . ?
B1 B5 B8 59.85(15) . . ?
C2 B5 B1 58.79(15) . . ?
C2 B5 B4 58.20(16) . . ?
C2 B5 H5 125.0 . . ?
C2 B5 B6 104.0(2) . . ?
C2 B5 B8 104.8(2) . . ?
B4 B5 B1 107.5(2) . . ?
B4 B5 H5 121.7 . . ?
B4 B5 B6 59.88(17) . . ?
B4 B5 B8 108.1(2) . . ?
B6 B5 B1 107.3(2) . . ?
B6 B5 H5 122.8 . . ?
B6 B5 B8 59.96(16) . . ?
B8 B5 H5 122.1 . . ?
C4 C5 H5A 125.9 . . ?
C6 C5 C4 108.1(3) . . ?
C6 C5 H5A 125.9 . . ?
N2 C6 C7 124.6(3) . . ?
C5 C6 N2 109.4(3) . . ?
C5 C6 C7 125.7(3) . . ?
C1 B6 B4 58.82(17) . . ?
C1 B6 B5 104.5(2) . . ?
C1 B6 H6 125.1 . . ?
C1 B6 B7 58.27(16) . . ?
C1 B6 B8 104.58(19) . . ?
B4 B6 B5 59.96(17) . . ?
B4 B6 H6 121.2 . . ?
B4 B6 B7 108.0(2) . . ?
B4 B6 B8 108.8(2) . . ?
B5 B6 H6 122.2 . . ?
B5 B6 B7 108.19(19) . . ?
B5 B6 B8 60.76(16) . . ?
B7 B6 H6 121.7 . . ?
B8 B6 H6 121.9 . . ?
B8 B6 B7 59.90(16) . . ?
C1 B7 B6 58.43(16) . . ?
C1 B7 H7 125.5 . . ?
C1 B7 B8 104.8(2) . . ?
C1 B7 B9 58.26(16) . . ?
C1 B7 B10 104.46(19) . . ?
B6 B7 H7 121.3 . . ?
B6 B7 B9 107.9(2) . . ?
B6 B7 B10 109.3(2) . . ?
B8 B7 B6 59.98(17) . . ?
B8 B7 H7 121.3 . . ?
B8 B7 B9 109.38(19) . . ?
B8 B7 B10 62.03(16) . . ?
B9 B7 H7 121.4 . . ?
B10 B7 H7 121.5 . . ?
B10 B7 B9 59.77(16) . . ?
O2 C7 C6 109.6(3) . . ?
O3A C7 O2 111.6(16) . . ?
O3A C7 C6 118(2) . . ?
O3 C7 O2 122.3(4) . . ?
O3 C7 C6 127.2(3) . . ?
N1 B8 B1 120.4(2) . . ?
N1 B8 B5 120.9(2) . . ?
N1 B8 B6 123.8(2) . . ?
N1 B8 B7 124.5(2) . . ?
N1 B8 B10 121.9(2) . . ?
B1 B8 B5 59.50(15) . . ?
B1 B8 B6 106.47(19) . . ?
B1 B8 B10 59.67(16) . . ?
B5 B8 B10 107.37(19) . . ?
B6 B8 B5 59.29(16) . . ?
B6 B8 B10 107.2(2) . . ?
B7 B8 B1 106.5(2) . . ?
B7 B8 B5 107.2(2) . . ?
B7 B8 B6 60.12(17) . . ?
B7 B8 B10 59.22(16) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 B9 B2 103.6(2) . . ?
C1 B9 B3 58.35(16) . . ?
C1 B9 B7 57.92(15) . . ?
C1 B9 H9 125.4 . . ?
C1 B9 B10 104.2(2) . . ?
B2 B9 B7 106.8(2) . . ?
B2 B9 H9 123.0 . . ?
B2 B9 B10 59.93(16) . . ?
B3 B9 B2 59.85(17) . . ?
B3 B9 B7 107.0(2) . . ?
B3 B9 H9 121.6 . . ?
B3 B9 B10 108.2(2) . . ?
B7 B9 H9 122.3 . . ?
B10 B9 B7 59.83(16) . . ?
B10 B9 H9 122.2 . . ?
N1 C9 H9A 124.2 . . ?
C10 C9 N1 111.6(2) . . ?
C10 C9 H9A 124.2 . . ?
C9 C10 H10 126.6 . . ?
C9 C10 C11 106.7(2) . . ?
C11 C10 H10 126.6 . . ?
B1 B10 B8 58.58(15) . . ?
B2 B10 B1 59.77(17) . . ?
B2 B10 B7 107.0(2) . . ?
B2 B10 B8 106.7(2) . . ?
B2 B10 B9 59.61(17) . . ?
N2 B10 B1 117.2(2) . . ?
N2 B10 B2 117.35(19) . . ?
N2 B10 B7 129.4(2) . . ?
N2 B10 B8 123.5(2) . . ?
N2 B10 B9 124.5(2) . . ?
B7 B10 B1 105.2(2) . . ?
B7 B10 B8 58.75(15) . . ?
B9 B10 B1 106.9(2) . . ?
B9 B10 B7 60.40(16) . . ?
B9 B10 B8 107.29(19) . . ?
C12 C11 C10 106.5(2) . . ?
C14 C11 C10 133.8(2) . . ?
C14 C11 C12 119.6(2) . . ?
N1 C12 C11 108.4(2) . . ?
C13 C12 N1 130.8(2) . . ?
C13 C12 C11 120.8(2) . . ?
C12 C13 H13 120.6 . . ?
C16 C13 C12 118.8(2) . . ?
C16 C13 H13 120.6 . . ?
C11 C14 H14 120.5 . . ?
C15 C14 C11 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
O1 C15 C16 122.9(2) . . ?
C14 C15 O1 115.7(2) . . ?
C14 C15 C16 121.4(2) . . ?
C13 C16 C15 120.4(2) . . ?
C13 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 B8 B10 B1 109.1(3) . . . . ?
N1 B8 B10 B2 146.0(2) . . . . ?
N1 B8 B10 N2 5.2(4) . . . . ?
N1 B8 B10 B7 -114.0(3) . . . . ?
N1 B8 B10 B9 -151.4(2) . . . . ?
N1 C9 C10 C11 -0.5(3) . . . . ?
N1 C12 C13 C16 177.4(2) . . . . ?
O1 C15 C16 C13 -176.8(2) . . . . ?
C1 B3 B4 C2 -129.1(2) . . . . ?
C1 B3 B4 B5 -96.1(2) . . . . ?
C1 B3 B4 B6 -32.43(19) . . . . ?
C1 B3 B9 B2 132.7(2) . . . . ?
C1 B3 B9 B7 32.78(19) . . . . ?
C1 B3 B9 B10 95.9(2) . . . . ?
C1 B4 B5 B1 -60.4(2) . . . . ?
C1 B4 B5 C2 -93.7(2) . . . . ?
C1 B4 B5 B6 39.83(18) . . . . ?
C1 B4 B5 B8 2.8(3) . . . . ?
C1 B4 B6 B5 -133.5(2) . . . . ?
C1 B4 B6 B7 -32.52(19) . . . . ?
C1 B4 B6 B8 -96.0(2) . . . . ?
C1 B6 B7 B8 -134.47(19) . . . . ?
C1 B6 B7 B9 -32.01(19) . . . . ?
C1 B6 B7 B10 -95.4(2) . . . . ?
C1 B6 B8 N1 152.5(2) . . . . ?
C1 B6 B8 B1 -61.0(3) . . . . ?
C1 B6 B8 B5 -98.7(2) . . . . ?
C1 B6 B8 B7 38.84(18) . . . . ?
C1 B6 B8 B10 1.6(3) . . . . ?
C1 B7 B8 N1 -151.5(2) . . . . ?
C1 B7 B8 B1 60.9(2) . . . . ?
C1 B7 B8 B5 -1.6(2) . . . . ?
C1 B7 B8 B6 -38.96(17) . . . . ?
C1 B7 B8 B10 98.8(2) . . . . ?
C1 B7 B9 B2 -95.8(2) . . . . ?
C1 B7 B9 B3 -32.95(19) . . . . ?
C1 B7 B9 B10 -134.4(2) . . . . ?
C1 B7 B10 B1 -62.2(2) . . . . ?
C1 B7 B10 B2 0.3(3) . . . . ?
C1 B7 B10 N2 151.0(3) . . . . ?
C1 B7 B10 B8 -99.3(2) . . . . ?
C1 B7 B10 B9 38.83(19) . . . . ?
C1 B9 B10 B1 59.7(2) . . . . ?
C1 B9 B10 B2 97.7(2) . . . . ?
C1 B9 B10 N2 -158.2(2) . . . . ?
C1 B9 B10 B7 -38.61(18) . . . . ?
C1 B9 B10 B8 -1.9(2) . . . . ?
B1 C2 B2 B3 -142.4(2) . . . . ?
B1 C2 B2 B9 -102.7(2) . . . . ?
B1 C2 B2 B10 -39.85(19) . . . . ?
B1 C2 B3 C1 -64.0(3) . . . . ?
B1 C2 B3 B2 36.6(2) . . . . ?
B1 C2 B3 B4 -106.4(2) . . . . ?
B1 C2 B3 B9 -3.5(3) . . . . ?
B1 C2 B4 C1 64.0(3) . . . . ?
B1 C2 B4 B3 106.1(2) . . . . ?
B1 C2 B4 B5 -36.8(2) . . . . ?
B1 C2 B4 B6 3.8(3) . . . . ?
B1 C2 B5 B4 142.2(2) . . . . ?
B1 C2 B5 B6 101.9(2) . . . . ?
B1 C2 B5 B8 39.82(19) . . . . ?
B1 B2 B3 C1 60.9(3) . . . . ?
B1 B2 B3 C2 -33.00(19) . . . . ?
B1 B2 B3 B4 -0.4(3) . . . . ?
B1 B2 B3 B9 101.5(2) . . . . ?
B1 B2 B9 C1 -59.9(2) . . . . ?
B1 B2 B9 B3 -99.9(2) . . . . ?
B1 B2 B9 B7 0.3(3) . . . . ?
B1 B2 B9 B10 38.86(19) . . . . ?
B1 B2 B10 N2 107.1(3) . . . . ?
B1 B2 B10 B7 -98.0(2) . . . . ?
B1 B2 B10 B8 -36.38(18) . . . . ?
B1 B2 B10 B9 -137.0(2) . . . . ?
B1 B5 B6 C1 60.8(2) . . . . ?
B1 B5 B6 B4 100.6(2) . . . . ?
B1 B5 B6 B7 -0.1(3) . . . . ?
B1 B5 B6 B8 -38.05(19) . . . . ?
B1 B5 B8 N1 -109.4(3) . . . . ?
B1 B5 B8 B6 137.1(2) . . . . ?
B1 B5 B8 B7 99.3(2) . . . . ?
B1 B5 B8 B10 37.03(19) . . . . ?
B1 B8 B10 B2 36.91(19) . . . . ?
B1 B8 B10 N2 -103.8(3) . . . . ?
B1 B8 B10 B7 137.0(2) . . . . ?
B1 B8 B10 B9 99.5(2) . . . . ?
C2 B1 B2 B3 32.97(19) . . . . ?
C2 B1 B2 B9 96.3(2) . . . . ?
C2 B1 B2 B10 135.0(2) . . . . ?
C2 B1 B5 B4 -33.13(19) . . . . ?
C2 B1 B5 B6 -96.2(2) . . . . ?
C2 B1 B5 B8 -134.3(2) . . . . ?
C2 B1 B8 N1 149.4(2) . . . . ?
C2 B1 B8 B5 39.2(2) . . . . ?
C2 B1 B8 B6 1.6(3) . . . . ?
C2 B1 B8 B7 -61.3(2) . . . . ?
C2 B1 B8 B10 -99.0(2) . . . . ?
C2 B1 B10 B2 -38.74(18) . . . . ?
C2 B1 B10 N2 -146.1(2) . . . . ?
C2 B1 B10 B7 62.3(2) . . . . ?
C2 B1 B10 B8 99.5(2) . . . . ?
C2 B1 B10 B9 -0.8(2) . . . . ?
C2 B2 B3 C1 93.9(2) . . . . ?
C2 B2 B3 B4 32.60(19) . . . . ?
C2 B2 B3 B9 134.5(2) . . . . ?
C2 B2 B9 C1 1.2(3) . . . . ?
C2 B2 B9 B3 -38.89(19) . . . . ?
C2 B2 B9 B7 61.3(2) . . . . ?
C2 B2 B9 B10 99.9(2) . . . . ?
C2 B2 B10 B1 38.71(18) . . . . ?
C2 B2 B10 N2 145.9(2) . . . . ?
C2 B2 B10 B7 -59.3(3) . . . . ?
C2 B2 B10 B8 2.3(3) . . . . ?
C2 B2 B10 B9 -98.2(2) . . . . ?
C2 B3 B4 C1 129.1(2) . . . . ?
C2 B3 B4 B5 33.01(19) . . . . ?
C2 B3 B4 B6 96.7(2) . . . . ?
C2 B3 B9 C1 -93.1(2) . . . . ?
C2 B3 B9 B2 39.60(19) . . . . ?
C2 B3 B9 B7 -60.3(2) . . . . ?
C2 B3 B9 B10 2.7(3) . . . . ?
C2 B4 B5 B1 33.36(19) . . . . ?
C2 B4 B5 B6 133.6(2) . . . . ?
C2 B4 B5 B8 96.6(2) . . . . ?
C2 B4 B6 C1 93.5(2) . . . . ?
C2 B4 B6 B5 -40.0(2) . . . . ?
C2 B4 B6 B7 61.0(3) . . . . ?
C2 B4 B6 B8 -2.5(3) . . . . ?
C2 B5 B6 C1 -0.5(2) . . . . ?
C2 B5 B6 B4 39.40(19) . . . . ?
C2 B5 B6 B7 -61.3(2) . . . . ?
C2 B5 B6 B8 -99.2(2) . . . . ?
C2 B5 B8 N1 -148.7(2) . . . . ?
C2 B5 B8 B1 -39.29(19) . . . . ?
C2 B5 B8 B6 97.8(2) . . . . ?
C2 B5 B8 B7 60.1(2) . . . . ?
C2 B5 B8 B10 -2.3(3) . . . . ?
B2 B1 C2 B3 -36.4(2) . . . . ?
B2 B1 C2 B4 -106.8(3) . . . . ?
B2 B1 C2 B5 -143.6(2) . . . . ?
B2 B1 B5 C2 32.37(19) . . . . ?
B2 B1 B5 B4 -0.8(3) . . . . ?
B2 B1 B5 B6 -63.8(2) . . . . ?
B2 B1 B5 B8 -101.9(2) . . . . ?
B2 B1 B8 N1 -148.9(2) . . . . ?
B2 B1 B8 B5 100.9(2) . . . . ?
B2 B1 B8 B6 63.3(3) . . . . ?
B2 B1 B8 B7 0.3(3) . . . . ?
B2 B1 B8 B10 -37.33(19) . . . . ?
B2 B1 B10 N2 -107.3(2) . . . . ?
B2 B1 B10 B7 101.1(2) . . . . ?
B2 B1 B10 B8 138.3(2) . . . . ?
B2 B1 B10 B9 37.97(18) . . . . ?
B2 C2 B3 C1 -100.5(2) . . . . ?
B2 C2 B3 B4 -142.9(2) . . . . ?
B2 C2 B3 B9 -40.02(19) . . . . ?
B2 C2 B4 C1 -6.0(3) . . . . ?
B2 C2 B4 B3 36.1(2) . . . . ?
B2 C2 B4 B5 -106.8(2) . . . . ?
B2 C2 B4 B6 -66.3(3) . . . . ?
B2 C2 B5 B1 -35.7(2) . . . . ?
B2 C2 B5 B4 106.4(2) . . . . ?
B2 C2 B5 B6 66.2(3) . . . . ?
B2 C2 B5 B8 4.1(3) . . . . ?
B2 B3 B4 C1 96.1(2) . . . . ?
B2 B3 B4 C2 -33.09(19) . . . . ?
B2 B3 B4 B5 -0.1(3) . . . . ?
B2 B3 B4 B6 63.6(3) . . . . ?
B2 B3 B9 C1 -132.7(2) . . . . ?
B2 B3 B9 B7 -99.9(2) . . . . ?
B2 B3 B9 B10 -36.86(19) . . . . ?
B2 B9 B10 B1 -38.04(18) . . . . ?
B2 B9 B10 N2 104.1(3) . . . . ?
B2 B9 B10 B7 -136.3(2) . . . . ?
B2 B9 B10 B8 -99.6(2) . . . . ?
N2 C3 C4 C5 0.7(3) . . . . ?
N2 C6 C7 O2 175.4(3) . . . . ?
N2 C6 C7 O3A 46(4) . . . . ?
N2 C6 C7 O3 -15.2(7) . . . . ?
C3 N2 C6 C5 0.1(3) . . . . ?
C3 N2 C6 C7 173.7(3) . . . . ?
C3 N2 B10 B1 17.2(3) . . . . ?
C3 N2 B10 B2 -51.0(3) . . . . ?
C3 N2 B10 B7 160.8(3) . . . . ?
C3 N2 B10 B8 85.9(3) . . . . ?
C3 N2 B10 B9 -121.4(3) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
B3 C1 B4 C2 42.34(19) . . . . ?
B3 C1 B4 B5 102.8(2) . . . . ?
B3 C1 B4 B6 143.4(2) . . . . ?
B3 C1 B6 B4 -36.0(2) . . . . ?
B3 C1 B6 B5 4.5(3) . . . . ?
B3 C1 B6 B7 107.1(2) . . . . ?
B3 C1 B6 B8 67.5(3) . . . . ?
B3 C1 B7 B6 -106.7(2) . . . . ?
B3 C1 B7 B8 -67.0(3) . . . . ?
B3 C1 B7 B9 36.9(2) . . . . ?
B3 C1 B7 B10 -2.6(3) . . . . ?
B3 C1 B9 B2 -40.8(2) . . . . ?
B3 C1 B9 B7 -142.3(2) . . . . ?
B3 C1 B9 B10 -102.8(2) . . . . ?
B3 C2 B2 B1 142.4(2) . . . . ?
B3 C2 B2 B9 39.68(19) . . . . ?
B3 C2 B2 B10 102.6(2) . . . . ?
B3 C2 B4 C1 -42.13(19) . . . . ?
B3 C2 B4 B5 -142.9(2) . . . . ?
B3 C2 B4 B6 -102.4(2) . . . . ?
B3 C2 B5 B1 -105.6(2) . . . . ?
B3 C2 B5 B4 36.6(2) . . . . ?
B3 C2 B5 B6 -3.7(3) . . . . ?
B3 C2 B5 B8 -65.8(3) . . . . ?
B3 B2 B9 C1 40.06(19) . . . . ?
B3 B2 B9 B7 100.2(2) . . . . ?
B3 B2 B9 B10 138.8(2) . . . . ?
B3 B2 B10 B1 100.0(2) . . . . ?
B3 B2 B10 N2 -152.9(2) . . . . ?
B3 B2 B10 B7 1.9(3) . . . . ?
B3 B2 B10 B8 63.6(3) . . . . ?
B3 B2 B10 B9 -37.0(2) . . . . ?
B3 B4 B5 B1 0.5(3) . . . . ?
B3 B4 B5 C2 -32.85(19) . . . . ?
B3 B4 B5 B6 100.7(2) . . . . ?
B3 B4 B5 B8 63.7(2) . . . . ?
B3 B4 B6 C1 32.23(19) . . . . ?
B3 B4 B6 B5 -101.3(2) . . . . ?
B3 B4 B6 B7 -0.3(3) . . . . ?
B3 B4 B6 B8 -63.8(3) . . . . ?
B3 B9 B10 B1 -1.2(2) . . . . ?
B3 B9 B10 B2 36.82(19) . . . . ?
B3 B9 B10 N2 140.9(2) . . . . ?
B3 B9 B10 B7 -99.5(2) . . . . ?
B3 B9 B10 B8 -62.8(2) . . . . ?
B4 C1 B3 C2 -42.05(19) . . . . ?
B4 C1 B3 B2 -102.9(2) . . . . ?
B4 C1 B3 B9 -144.0(2) . . . . ?
B4 C1 B6 B5 40.42(19) . . . . ?
B4 C1 B6 B7 143.1(2) . . . . ?
B4 C1 B6 B8 103.4(2) . . . . ?
B4 C1 B7 B6 -36.1(2) . . . . ?
B4 C1 B7 B8 3.7(3) . . . . ?
B4 C1 B7 B9 107.6(2) . . . . ?
B4 C1 B7 B10 68.0(3) . . . . ?
B4 C1 B9 B2 -5.3(3) . . . . ?
B4 C1 B9 B3 35.5(2) . . . . ?
B4 C1 B9 B7 -106.8(2) . . . . ?
B4 C1 B9 B10 -67.3(3) . . . . ?
B4 C2 B2 B1 105.9(2) . . . . ?
B4 C2 B2 B3 -36.5(2) . . . . ?
B4 C2 B2 B9 3.2(3) . . . . ?
B4 C2 B2 B10 66.1(3) . . . . ?
B4 C2 B3 C1 42.40(18) . . . . ?
B4 C2 B3 B2 142.9(2) . . . . ?
B4 C2 B3 B9 102.9(2) . . . . ?
B4 C2 B5 B1 -142.2(2) . . . . ?
B4 C2 B5 B6 -40.25(19) . . . . ?
B4 C2 B5 B8 -102.4(2) . . . . ?
B4 B3 B9 C1 -32.1(2) . . . . ?
B4 B3 B9 B2 100.6(2) . . . . ?
B4 B3 B9 B7 0.7(3) . . . . ?
B4 B3 B9 B10 63.8(2) . . . . ?
B4 B5 B6 C1 -39.85(19) . . . . ?
B4 B5 B6 B7 -100.7(2) . . . . ?
B4 B5 B6 B8 -138.7(2) . . . . ?
B4 B5 B8 N1 150.4(2) . . . . ?
B4 B5 B8 B1 -100.2(2) . . . . ?
B4 B5 B8 B6 36.96(19) . . . . ?
B4 B5 B8 B7 -0.8(3) . . . . ?
B4 B5 B8 B10 -63.1(2) . . . . ?
B4 B6 B7 C1 32.73(19) . . . . ?
B4 B6 B7 B8 -101.7(2) . . . . ?
B4 B6 B7 B9 0.7(3) . . . . ?
B4 B6 B7 B10 -62.7(3) . . . . ?
B4 B6 B8 N1 -145.9(3) . . . . ?
B4 B6 B8 B1 0.5(3) . . . . ?
B4 B6 B8 B5 -37.2(2) . . . . ?
B4 B6 B8 B7 100.4(2) . . . . ?
B4 B6 B8 B10 63.2(3) . . . . ?
C4 C5 C6 N2 0.3(3) . . . . ?
C4 C5 C6 C7 -173.2(3) . . . . ?
B5 B1 C2 B2 143.6(2) . . . . ?
B5 B1 C2 B3 107.2(2) . . . . ?
B5 B1 C2 B4 36.8(2) . . . . ?
B5 B1 B2 C2 -32.26(18) . . . . ?
B5 B1 B2 B3 0.7(3) . . . . ?
B5 B1 B2 B9 64.0(3) . . . . ?
B5 B1 B2 B10 102.8(2) . . . . ?
B5 B1 B8 N1 110.2(3) . . . . ?
B5 B1 B8 B6 -37.6(2) . . . . ?
B5 B1 B8 B7 -100.6(2) . . . . ?
B5 B1 B8 B10 -138.2(2) . . . . ?
B5 B1 B10 B2 -100.1(2) . . . . ?
B5 B1 B10 N2 152.5(2) . . . . ?
B5 B1 B10 B7 0.9(3) . . . . ?
B5 B1 B10 B8 38.13(19) . . . . ?
B5 B1 B10 B9 -62.2(2) . . . . ?
B5 C2 B2 B1 35.7(2) . . . . ?
B5 C2 B2 B3 -106.7(2) . . . . ?
B5 C2 B2 B9 -67.0(3) . . . . ?
B5 C2 B2 B10 -4.1(3) . . . . ?
B5 C2 B3 C1 6.0(3) . . . . ?
B5 C2 B3 B2 106.5(2) . . . . ?
B5 C2 B3 B4 -36.4(2) . . . . ?
B5 C2 B3 B9 66.5(3) . . . . ?
B5 C2 B4 C1 100.8(2) . . . . ?
B5 C2 B4 B3 142.9(2) . . . . ?
B5 C2 B4 B6 40.6(2) . . . . ?
B5 B4 B6 C1 133.5(2) . . . . ?
B5 B4 B6 B7 101.0(2) . . . . ?
B5 B4 B6 B8 37.5(2) . . . . ?
B5 B6 B7 C1 96.2(2) . . . . ?
B5 B6 B7 B8 -38.30(19) . . . . ?
B5 B6 B7 B9 64.2(3) . . . . ?
B5 B6 B7 B10 0.7(3) . . . . ?
B5 B6 B8 N1 -108.7(3) . . . . ?
B5 B6 B8 B1 37.7(2) . . . . ?
B5 B6 B8 B7 137.6(2) . . . . ?
B5 B6 B8 B10 100.3(2) . . . . ?
B5 B8 B10 B1 -36.95(19) . . . . ?
B5 B8 B10 B2 0.0(3) . . . . ?
B5 B8 B10 N2 -140.8(2) . . . . ?
B5 B8 B10 B7 100.0(2) . . . . ?
B5 B8 B10 B9 62.6(2) . . . . ?
C5 C6 C7 O2 -12.1(4) . . . . ?
C5 C6 C7 O3A -141(4) . . . . ?
C5 C6 C7 O3 157.3(6) . . . . ?
C6 N2 C3 C4 -0.5(3) . . . . ?
C6 N2 B10 B1 -165.3(3) . . . . ?
C6 N2 B10 B2 126.5(3) . . . . ?
C6 N2 B10 B7 -21.7(4) . . . . ?
C6 N2 B10 B8 -96.5(3) . . . . ?
C6 N2 B10 B9 56.1(4) . . . . ?
B6 C1 B3 C2 -6.3(3) . . . . ?
B6 C1 B3 B2 -67.1(3) . . . . ?
B6 C1 B3 B4 35.7(2) . . . . ?
B6 C1 B3 B9 -108.3(2) . . . . ?
B6 C1 B4 C2 -101.0(2) . . . . ?
B6 C1 B4 B3 -143.4(2) . . . . ?
B6 C1 B4 B5 -40.54(18) . . . . ?
B6 C1 B7 B8 39.72(17) . . . . ?
B6 C1 B7 B9 143.6(2) . . . . ?
B6 C1 B7 B10 104.1(2) . . . . ?
B6 C1 B9 B2 65.2(3) . . . . ?
B6 C1 B9 B3 106.0(2) . . . . ?
B6 C1 B9 B7 -36.3(2) . . . . ?
B6 C1 B9 B10 3.2(3) . . . . ?
B6 B4 B5 B1 -100.2(2) . . . . ?
B6 B4 B5 C2 -133.6(2) . . . . ?
B6 B4 B5 B8 -36.99(19) . . . . ?
B6 B5 B8 N1 113.5(2) . . . . ?
B6 B5 B8 B1 -137.1(2) . . . . ?
B6 B5 B8 B7 -37.77(18) . . . . ?
B6 B5 B8 B10 -100.1(2) . . . . ?
B6 B7 B8 N1 -112.5(3) . . . . ?
B6 B7 B8 B1 99.8(2) . . . . ?
B6 B7 B8 B5 37.40(18) . . . . ?
B6 B7 B8 B10 137.7(2) . . . . ?
B6 B7 B9 C1 32.08(19) . . . . ?
B6 B7 B9 B2 -63.7(3) . . . . ?
B6 B7 B9 B3 -0.9(3) . . . . ?
B6 B7 B9 B10 -102.4(2) . . . . ?
B6 B7 B10 B1 -1.0(3) . . . . ?
B6 B7 B10 B2 61.5(3) . . . . ?
B6 B7 B10 N2 -147.8(3) . . . . ?
B6 B7 B10 B8 -38.12(19) . . . . ?
B6 B7 B10 B9 100.0(2) . . . . ?
B6 B8 B10 B1 -99.4(2) . . . . ?
B6 B8 B10 B2 -62.4(2) . . . . ?
B6 B8 B10 N2 156.8(2) . . . . ?
B6 B8 B10 B7 37.64(19) . . . . ?
B6 B8 B10 B9 0.2(3) . . . . ?
B7 C1 B3 C2 64.6(3) . . . . ?
B7 C1 B3 B2 3.8(3) . . . . ?
B7 C1 B3 B4 106.6(2) . . . . ?
B7 C1 B3 B9 -37.4(2) . . . . ?
B7 C1 B4 C2 -64.7(2) . . . . ?
B7 C1 B4 B3 -107.0(2) . . . . ?
B7 C1 B4 B5 -4.2(3) . . . . ?
B7 C1 B4 B6 36.37(19) . . . . ?
B7 C1 B6 B4 -143.1(2) . . . . ?
B7 C1 B6 B5 -102.6(2) . . . . ?
B7 C1 B6 B8 -39.64(18) . . . . ?
B7 C1 B9 B2 101.5(2) . . . . ?
B7 C1 B9 B3 142.3(2) . . . . ?
B7 C1 B9 B10 39.55(19) . . . . ?
B7 B6 B8 N1 113.7(3) . . . . ?
B7 B6 B8 B1 -99.9(2) . . . . ?
B7 B6 B8 B5 -137.6(2) . . . . ?
B7 B6 B8 B10 -37.23(18) . . . . ?
B7 B8 B10 B1 -137.0(2) . . . . ?
B7 B8 B10 B2 -100.1(2) . . . . ?
B7 B8 B10 N2 119.2(3) . . . . ?
B7 B8 B10 B9 -37.45(19) . . . . ?
B7 B9 B10 B1 98.3(2) . . . . ?
B7 B9 B10 B2 136.3(2) . . . . ?
B7 B9 B10 N2 -119.6(3) . . . . ?
B7 B9 B10 B8 36.72(18) . . . . ?
B8 N1 C9 C10 179.6(2) . . . . ?
B8 N1 C12 C11 -179.4(2) . . . . ?
B8 N1 C12 C13 3.0(4) . . . . ?
B8 B1 C2 B2 103.3(2) . . . . ?
B8 B1 C2 B3 66.9(3) . . . . ?
B8 B1 C2 B4 -3.5(3) . . . . ?
B8 B1 C2 B5 -40.3(2) . . . . ?
B8 B1 B2 C2 -96.7(2) . . . . ?
B8 B1 B2 B3 -63.7(2) . . . . ?
B8 B1 B2 B9 -0.4(3) . . . . ?
B8 B1 B2 B10 38.33(19) . . . . ?
B8 B1 B5 C2 134.3(2) . . . . ?
B8 B1 B5 B4 101.2(2) . . . . ?
B8 B1 B5 B6 38.09(19) . . . . ?
B8 B1 B10 B2 -138.3(2) . . . . ?
B8 B1 B10 N2 114.4(2) . . . . ?
B8 B1 B10 B7 -37.19(18) . . . . ?
B8 B1 B10 B9 -100.3(2) . . . . ?
B8 B5 B6 C1 98.8(2) . . . . ?
B8 B5 B6 B4 138.7(2) . . . . ?
B8 B5 B6 B7 37.92(19) . . . . ?
B8 B6 B7 C1 134.47(19) . . . . ?
B8 B6 B7 B9 102.5(2) . . . . ?
B8 B6 B7 B10 39.03(19) . . . . ?
B8 B7 B9 C1 95.7(2) . . . . ?
B8 B7 B9 B2 -0.1(3) . . . . ?
B8 B7 B9 B3 62.8(3) . . . . ?
B8 B7 B9 B10 -38.70(19) . . . . ?
B8 B7 B10 B1 37.11(18) . . . . ?
B8 B7 B10 B2 99.6(2) . . . . ?
B8 B7 B10 N2 -109.7(3) . . . . ?
B8 B7 B10 B9 138.1(2) . . . . ?
C8 O2 C7 O3A -50(4) . . . . ?
C8 O2 C7 O3 7.3(7) . . . . ?
C8 O2 C7 C6 177.3(3) . . . . ?
B9 C1 B3 C2 102.0(2) . . . . ?
B9 C1 B3 B2 41.2(2) . . . . ?
B9 C1 B3 B4 144.0(2) . . . . ?
B9 C1 B4 C2 7.0(3) . . . . ?
B9 C1 B4 B3 -35.4(2) . . . . ?
B9 C1 B4 B5 67.5(3) . . . . ?
B9 C1 B4 B6 108.0(2) . . . . ?
B9 C1 B6 B4 -106.6(2) . . . . ?
B9 C1 B6 B5 -66.1(3) . . . . ?
B9 C1 B6 B7 36.5(2) . . . . ?
B9 C1 B6 B8 -3.1(3) . . . . ?
B9 C1 B7 B6 -143.6(2) . . . . ?
B9 C1 B7 B8 -103.9(2) . . . . ?
B9 C1 B7 B10 -39.57(19) . . . . ?
B9 B2 B3 C1 -40.5(2) . . . . ?
B9 B2 B3 C2 -134.5(2) . . . . ?
B9 B2 B3 B4 -101.9(2) . . . . ?
B9 B2 B10 B1 137.0(2) . . . . ?
B9 B2 B10 N2 -115.9(3) . . . . ?
B9 B2 B10 B7 38.9(2) . . . . ?
B9 B2 B10 B8 100.6(2) . . . . ?
B9 B3 B4 C1 32.16(19) . . . . ?
B9 B3 B4 C2 -97.0(2) . . . . ?
B9 B3 B4 B5 -64.0(3) . . . . ?
B9 B3 B4 B6 -0.3(3) . . . . ?
B9 B7 B8 N1 147.4(2) . . . . ?
B9 B7 B8 B1 -0.2(3) . . . . ?
B9 B7 B8 B5 -62.6(2) . . . . ?
B9 B7 B8 B6 -100.0(2) . . . . ?
B9 B7 B8 B10 37.70(19) . . . . ?
B9 B7 B10 B1 -101.0(2) . . . . ?
B9 B7 B10 B2 -38.5(2) . . . . ?
B9 B7 B10 N2 112.2(3) . . . . ?
B9 B7 B10 B8 -138.1(2) . . . . ?
C9 N1 B8 B1 -3.3(4) . . . . ?
C9 N1 B8 B5 67.2(3) . . . . ?
C9 N1 B8 B6 138.8(3) . . . . ?
C9 N1 B8 B7 -146.7(2) . . . . ?
C9 N1 B8 B10 -74.4(3) . . . . ?
C9 N1 C12 C11 -0.3(3) . . . . ?
C9 N1 C12 C13 -177.9(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C9 C10 C11 C14 178.2(3) . . . . ?
C10 C11 C12 N1 0.0(3) . . . . ?
C10 C11 C12 C13 177.9(2) . . . . ?
C10 C11 C14 C15 -176.7(3) . . . . ?
B10 B1 C2 B2 39.06(17) . . . . ?
B10 B1 C2 B3 2.7(3) . . . . ?
B10 B1 C2 B4 -67.7(3) . . . . ?
B10 B1 C2 B5 -104.5(2) . . . . ?
B10 B1 B2 C2 -135.0(2) . . . . ?
B10 B1 B2 B3 -102.0(2) . . . . ?
B10 B1 B2 B9 -38.72(19) . . . . ?
B10 B1 B5 C2 95.7(2) . . . . ?
B10 B1 B5 B4 62.6(3) . . . . ?
B10 B1 B5 B6 -0.5(3) . . . . ?
B10 B1 B5 B8 -38.6(2) . . . . ?
B10 B1 B8 N1 -111.5(3) . . . . ?
B10 B1 B8 B5 138.2(2) . . . . ?
B10 B1 B8 B6 100.7(2) . . . . ?
B10 B1 B8 B7 37.67(19) . . . . ?
B10 B2 B3 C1 -3.3(3) . . . . ?
B10 B2 B3 C2 -97.3(2) . . . . ?
B10 B2 B3 B4 -64.7(3) . . . . ?
B10 B2 B3 B9 37.2(2) . . . . ?
B10 B2 B9 C1 -98.7(2) . . . . ?
B10 B2 B9 B3 -138.8(2) . . . . ?
B10 B2 B9 B7 -38.59(19) . . . . ?
B10 N2 C3 C4 177.7(2) . . . . ?
B10 N2 C6 C5 -177.7(3) . . . . ?
B10 N2 C6 C7 -4.1(5) . . . . ?
B10 B7 B8 N1 109.7(3) . . . . ?
B10 B7 B8 B1 -37.88(18) . . . . ?
B10 B7 B8 B5 -100.3(2) . . . . ?
B10 B7 B8 B6 -137.7(2) . . . . ?
B10 B7 B9 C1 134.4(2) . . . . ?
B10 B7 B9 B2 38.6(2) . . . . ?
B10 B7 B9 B3 101.5(2) . . . . ?
C11 C12 C13 C16 0.0(4) . . . . ?
C11 C14 C15 O1 176.7(2) . . . . ?
C11 C14 C15 C16 -1.4(4) . . . . ?
C12 N1 B8 B1 175.6(2) . . . . ?
C12 N1 B8 B5 -113.9(3) . . . . ?
C12 N1 B8 B6 -42.3(4) . . . . ?
C12 N1 B8 B7 32.2(4) . . . . ?
C12 N1 B8 B10 104.5(3) . . . . ?
C12 N1 C9 C10 0.5(3) . . . . ?
C12 C11 C14 C15 1.0(3) . . . . ?
C12 C13 C16 C15 -0.4(4) . . . . ?
C14 C11 C12 N1 -178.2(2) . . . . ?
C14 C11 C12 C13 -0.3(4) . . . . ?
C14 C15 C16 C13 1.1(4) . . . . ?
C17 O1 C15 C14 -179.5(2) . . . . ?
C17 O1 C15 C16 -1.5(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mj23379_0m
_database_code_depnum_ccdc_archive 'CCDC 2323399'
loop_
_audit_author_name
_audit_author_address
'xuebing leng'
;shanghai institute of organic chemistry
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-06-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H9 B5 N2 O4'
_chemical_formula_sum            'C7 H9 B5 N2 O4'
_chemical_formula_weight         239.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   15.2441(3)
_cell_length_b                   11.0252(2)
_cell_length_c                   12.8370(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.8020(10)
_cell_angle_gamma                90
_cell_volume                     2119.28(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6036
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      54.783
_cell_measurement_theta_min      3.050
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1187 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.7230.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9005
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.941
_diffrn_reflns_theta_min         5.015
_diffrn_ambient_temperature      213.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.85
_diffrn_source_power             0.19887300000000002
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1777
_reflns_number_total             1974
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+1.3868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1308
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4A)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
2.c Boron cage BH refined with riding coordinates:
 B1(H1), C1(H1A), B2(H2), B3(H3), B4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.46939(13) 0.87687(16) 0.80321(17) 0.0419(5) Uani 1 1 d . . . . .
H1 H 0.449443 0.962588 0.837708 0.050 Uiso 1 1 calc R U . . .
C1 C 0.57435(11) 0.82224(15) 0.81899(14) 0.0400(4) Uani 1 1 d . . . . .
H1A H 0.628124 0.876203 0.868299 0.048 Uiso 1 1 calc R U . . .
N1 N 0.55981(9) 0.49334(11) 0.66805(10) 0.0331(3) Uani 1 1 d . . . . .
O1 O 0.63595(10) 0.63070(13) 0.50888(12) 0.0607(4) Uani 1 1 d . . . . .
B2 B 0.50106(12) 0.74900(16) 0.88395(15) 0.0369(4) Uani 1 1 d . . . . .
H2 H 0.502866 0.750012 0.970791 0.044 Uiso 1 1 calc R U . . .
C2 C 0.53808(10) 0.39380(13) 0.72366(12) 0.0317(4) Uani 1 1 d . . . . .
N2 N 0.61308(9) 0.19016(12) 0.77023(11) 0.0381(4) Uani 1 1 d . . . . .
O2 O 0.74656(8) 0.49341(11) 0.53044(10) 0.0453(3) Uani 1 1 d . . . . .
B3 B 0.58200(11) 0.66985(16) 0.82677(14) 0.0349(4) Uani 1 1 d . . . . .
H3 H 0.636752 0.619301 0.877859 0.042 Uiso 1 1 calc R U . . .
C3 C 0.60045(10) 0.30404(14) 0.71497(12) 0.0337(4) Uani 1 1 d . . . . .
O3 O 0.67213(9) 0.12354(12) 0.74830(14) 0.0620(4) Uani 1 1 d . . . . .
B4 B 0.60034(12) 0.74870(15) 0.71136(15) 0.0357(4) Uani 1 1 d . . . . .
H4 H 0.666708 0.749335 0.687615 0.043 Uiso 1 1 calc R U . . .
C4 C 0.65870(10) 0.34593(15) 0.65138(13) 0.0367(4) Uani 1 1 d . . . . .
H4A H 0.706081 0.302671 0.631478 0.044 Uiso 1 1 calc R U . . .
O4 O 0.56828(9) 0.16543(11) 0.83694(10) 0.0489(4) Uani 1 1 d . . . . .
B5 B 0.53083(11) 0.61831(15) 0.69695(13) 0.0311(4) Uani 1 1 d . . . . .
C5 C 0.63349(10) 0.46225(14) 0.62356(12) 0.0344(4) Uani 1 1 d . . . . .
C6 C 0.67026(12) 0.54049(15) 0.54990(13) 0.0392(4) Uani 1 1 d . . . . .
C7 C 0.78774(14) 0.5590(2) 0.45486(16) 0.0572(5) Uani 1 1 d . . . . .
H7A H 0.747791 0.559663 0.386486 0.086 Uiso 1 1 calc R U . . .
H7B H 0.843334 0.519734 0.448115 0.086 Uiso 1 1 calc R U . . .
H7C H 0.799731 0.641700 0.479230 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 B1 1.793(4) 2_656 ?
B1 H1 1.1100 . ?
B1 C1 1.686(2) . ?
B1 C1 1.696(3) 2_656 ?
B1 B2 1.763(3) . ?
B1 B4 1.757(3) 2_656 ?
C1 H1A 1.1100 . ?
C1 B2 1.716(2) . ?
C1 B3 1.686(3) . ?
C1 B4 1.711(2) . ?
N1 C2 1.3828(19) . ?
N1 B5 1.514(2) . ?
N1 C5 1.3948(19) . ?
O1 C6 1.199(2) . ?
B2 H2 1.1100 . ?
B2 B3 1.778(2) . ?
B2 B4 1.783(3) 2_656 ?
B2 B5 1.789(2) 2_656 ?
C2 C2 1.449(3) 2_656 ?
C2 C3 1.391(2) . ?
N2 C3 1.437(2) . ?
N2 O3 1.2345(18) . ?
N2 O4 1.2220(18) . ?
O2 C6 1.339(2) . ?
O2 C7 1.445(2) . ?
B3 H3 1.1100 . ?
B3 B4 1.784(3) . ?
B3 B5 1.783(2) 2_656 ?
B3 B5 1.795(2) . ?
C3 C4 1.393(2) . ?
B4 H4 1.1100 . ?
B4 B5 1.775(2) . ?
C4 H4A 0.9400 . ?
C4 C5 1.367(2) . ?
B5 B5 1.794(3) 2_656 ?
C5 C6 1.467(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?

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 B1 H1 121.6 2_656 . ?
C1 B1 B1 57.71(12) 2_656 2_656 ?
C1 B1 B1 58.25(11) . 2_656 ?
C1 B1 H1 125.6 2_656 . ?
C1 B1 H1 125.5 . . ?
C1 B1 C1 100.60(13) . 2_656 ?
C1 B1 B2 59.63(11) . . ?
C1 B1 B2 106.06(12) 2_656 . ?
C1 B1 B4 59.39(10) 2_656 2_656 ?
C1 B1 B4 105.49(12) . 2_656 ?
B2 B1 B1 108.88(11) . 2_656 ?
B2 B1 H1 120.8 . . ?
B4 B1 B1 108.04(12) 2_656 2_656 ?
B4 B1 H1 121.4 2_656 . ?
B4 B1 B2 60.85(10) 2_656 . ?
B1 C1 B1 64.04(13) . 2_656 ?
B1 C1 H1A 117.4 . . ?
B1 C1 H1A 117.2 2_656 . ?
B1 C1 B2 115.96(13) 2_656 . ?
B1 C1 B2 62.41(10) . . ?
B1 C1 B4 62.09(11) 2_656 . ?
B1 C1 B4 115.49(14) . . ?
B2 C1 H1A 117.0 . . ?
B3 C1 B1 114.81(13) . 2_656 ?
B3 C1 B1 114.63(12) . . ?
B3 C1 H1A 117.7 . . ?
B3 C1 B2 63.02(10) . . ?
B3 C1 B4 63.37(10) . . ?
B4 C1 H1A 117.2 . . ?
B4 C1 B2 116.09(12) . . ?
C2 N1 B5 119.11(12) . . ?
C2 N1 C5 107.79(12) . . ?
C5 N1 B5 128.19(13) . . ?
B1 B2 H2 122.3 . . ?
B1 B2 B3 106.53(13) . . ?
B1 B2 B4 59.42(11) . 2_656 ?
B1 B2 B5 106.74(13) . 2_656 ?
C1 B2 B1 57.96(10) . . ?
C1 B2 H2 126.0 . . ?
C1 B2 B3 57.66(10) . . ?
C1 B2 B4 103.13(13) . 2_656 ?
C1 B2 B5 103.16(12) . 2_656 ?
B3 B2 H2 122.1 . . ?
B3 B2 B4 107.17(12) . 2_656 ?
B3 B2 B5 59.95(10) . 2_656 ?
B4 B2 H2 123.0 2_656 . ?
B4 B2 B5 59.59(10) 2_656 2_656 ?
B5 B2 H2 123.0 2_656 . ?
N1 C2 C2 122.10(10) . 2_656 ?
N1 C2 C3 106.84(13) . . ?
C3 C2 C2 131.05(10) . 2_656 ?
O3 N2 C3 116.30(14) . . ?
O4 N2 C3 120.00(13) . . ?
O4 N2 O3 123.66(14) . . ?
C6 O2 C7 115.67(15) . . ?
C1 B3 B2 59.32(10) . . ?
C1 B3 H3 124.8 . . ?
C1 B3 B4 59.01(10) . . ?
C1 B3 B5 104.70(12) . 2_656 ?
C1 B3 B5 104.32(13) . . ?
B2 B3 H3 120.4 . . ?
B2 B3 B4 109.42(13) . . ?
B2 B3 B5 108.91(12) . . ?
B2 B3 B5 60.33(9) . 2_656 ?
B4 B3 H3 121.2 . . ?
B4 B3 B5 59.46(10) . . ?
B5 B3 H3 122.4 2_656 . ?
B5 B3 H3 122.5 . . ?
B5 B3 B4 108.04(12) 2_656 . ?
B5 B3 B5 60.19(11) 2_656 . ?
C2 C3 N2 127.76(14) . . ?
C2 C3 C4 109.35(14) . . ?
C4 C3 N2 122.54(14) . . ?
B1 B4 B2 59.73(11) 2_656 2_656 ?
B1 B4 B3 107.13(12) 2_656 . ?
B1 B4 H4 122.0 2_656 . ?
B1 B4 B5 107.63(12) 2_656 . ?
C1 B4 B1 58.53(11) . 2_656 ?
C1 B4 B2 104.54(12) . 2_656 ?
C1 B4 B3 57.62(10) . . ?
C1 B4 H4 125.4 . . ?
C1 B4 B5 104.11(12) . . ?
B2 B4 B3 108.67(12) 2_656 . ?
B2 B4 H4 122.0 2_656 . ?
B3 B4 H4 121.6 . . ?
B5 B4 B2 60.39(10) . 2_656 ?
B5 B4 B3 60.56(10) . . ?
B5 B4 H4 122.3 . . ?
C3 C4 H4A 126.7 . . ?
C5 C4 C3 106.58(13) . . ?
C5 C4 H4A 126.7 . . ?
N1 B5 B2 130.58(13) . 2_656 ?
N1 B5 B3 124.38(13) . 2_656 ?
N1 B5 B3 114.81(13) . . ?
N1 B5 B4 124.51(13) . . ?
N1 B5 B5 113.86(8) . 2_656 ?
B2 B5 B3 107.91(12) 2_656 . ?
B2 B5 B5 108.46(10) 2_656 2_656 ?
B3 B5 B2 59.72(10) 2_656 2_656 ?
B3 B5 B3 107.17(12) 2_656 . ?
B3 B5 B5 60.24(11) 2_656 2_656 ?
B4 B5 B2 60.02(10) . 2_656 ?
B4 B5 B3 107.32(12) . 2_656 ?
B4 B5 B3 59.98(10) . . ?
B4 B5 B5 107.96(10) . 2_656 ?
B5 B5 B3 59.57(11) 2_656 . ?
N1 C5 C6 123.63(15) . . ?
C4 C5 N1 109.40(13) . . ?
C4 C5 C6 126.69(15) . . ?
O1 C6 O2 124.22(15) . . ?
O1 C6 C5 125.67(16) . . ?
O2 C6 C5 110.04(15) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 B1 C1 B2 -143.49(12) 2_656 . . . ?
B1 B1 C1 B3 -106.87(14) 2_656 . . . ?
B1 B1 C1 B4 -36.00(10) 2_656 . . . ?
B1 B1 B2 C1 32.33(14) 2_656 . . . ?
B1 B1 B2 B3 -0.1(2) 2_656 . . . ?
B1 B1 B2 B4 -100.61(17) 2_656 . . 2_656 ?
B1 B1 B2 B5 -62.96(18) 2_656 . . 2_656 ?
B1 C1 B2 B1 -36.51(13) 2_656 . . . ?
B1 C1 B2 B3 106.01(15) 2_656 . . . ?
B1 C1 B2 B3 142.53(14) . . . . ?
B1 C1 B2 B4 3.82(17) 2_656 . . 2_656 ?
B1 C1 B2 B4 40.33(12) . . . 2_656 ?
B1 C1 B2 B5 65.18(16) 2_656 . . 2_656 ?
B1 C1 B2 B5 101.69(14) . . . 2_656 ?
B1 C1 B3 B2 -107.80(15) 2_656 . . . ?
B1 C1 B3 B2 -36.38(14) . . . . ?
B1 C1 B3 B4 36.03(13) 2_656 . . . ?
B1 C1 B3 B4 107.45(15) . . . . ?
B1 C1 B3 B5 -66.45(16) 2_656 . . 2_656 ?
B1 C1 B3 B5 67.36(16) . . . . ?
B1 C1 B3 B5 -4.06(17) 2_656 . . . ?
B1 C1 B3 B5 4.97(18) . . . 2_656 ?
B1 C1 B4 B1 36.73(12) . . . 2_656 ?
B1 C1 B4 B2 -39.70(12) 2_656 . . 2_656 ?
B1 C1 B4 B2 -2.97(17) . . . 2_656 ?
B1 C1 B4 B3 -142.83(13) 2_656 . . . ?
B1 C1 B4 B3 -106.10(14) . . . . ?
B1 C1 B4 B5 -102.25(13) 2_656 . . . ?
B1 C1 B4 B5 -65.51(16) . . . . ?
B1 B2 B3 C1 32.55(12) . . . . ?
B1 B2 B3 B4 0.10(17) . . . . ?
B1 B2 B3 B5 -63.23(15) . . . . ?
B1 B2 B3 B5 -100.10(13) . . . 2_656 ?
B1 B4 B5 N1 158.90(15) 2_656 . . . ?
B1 B4 B5 B2 37.92(12) 2_656 . . 2_656 ?
B1 B4 B5 B3 -100.11(14) 2_656 . . . ?
B1 B4 B5 B3 0.09(16) 2_656 . . 2_656 ?
B1 B4 B5 B5 -63.46(17) 2_656 . . 2_656 ?
C1 B1 C1 B1 40.98(15) 2_656 . . 2_656 ?
C1 B1 C1 B2 -102.51(12) 2_656 . . . ?
C1 B1 C1 B3 -65.89(15) 2_656 . . . ?
C1 B1 C1 B4 4.97(18) 2_656 . . . ?
C1 B1 B2 C1 93.05(13) 2_656 . . . ?
C1 B1 B2 B3 60.62(15) 2_656 . . . ?
C1 B1 B2 B3 -32.43(12) . . . . ?
C1 B1 B2 B4 -39.88(12) 2_656 . . 2_656 ?
C1 B1 B2 B4 -132.93(13) . . . 2_656 ?
C1 B1 B2 B5 -95.29(13) . . . 2_656 ?
C1 B1 B2 B5 -2.24(16) 2_656 . . 2_656 ?
C1 B2 B3 B4 -32.44(12) . . . . ?
C1 B2 B3 B5 -95.78(14) . . . . ?
C1 B2 B3 B5 -132.65(13) . . . 2_656 ?
C1 B3 B4 B1 -32.63(12) . . . 2_656 ?
C1 B3 B4 B2 -95.71(13) . . . 2_656 ?
C1 B3 B4 B5 -133.58(13) . . . . ?
C1 B3 B5 N1 156.85(12) . . . . ?
C1 B3 B5 B2 2.36(15) . . . 2_656 ?
C1 B3 B5 B3 -60.59(13) . . . 2_656 ?
C1 B3 B5 B4 39.86(11) . . . . ?
C1 B3 B5 B5 -98.95(11) . . . 2_656 ?
C1 B4 B5 N1 -140.11(15) . . . . ?
C1 B4 B5 B2 98.91(13) . . . 2_656 ?
C1 B4 B5 B3 61.08(15) . . . 2_656 ?
C1 B4 B5 B3 -39.11(11) . . . . ?
C1 B4 B5 B5 -2.47(17) . . . 2_656 ?
N1 C2 C3 N2 171.18(14) . . . . ?
N1 C2 C3 C4 -2.03(17) . . . . ?
N1 C5 C6 O1 -10.3(3) . . . . ?
N1 C5 C6 O2 172.76(14) . . . . ?
B2 B1 C1 B1 143.49(12) . . . 2_656 ?
B2 B1 C1 B3 36.62(14) . . . . ?
B2 B1 C1 B4 107.48(14) . . . . ?
B2 C1 B3 B4 143.83(13) . . . . ?
B2 C1 B3 B5 41.36(12) . . . 2_656 ?
B2 C1 B3 B5 103.74(13) . . . . ?
B2 C1 B4 B1 106.99(15) . . . 2_656 ?
B2 C1 B4 B2 67.28(15) . . . 2_656 ?
B2 C1 B4 B3 -35.85(13) . . . . ?
B2 C1 B4 B5 4.74(17) . . . . ?
B2 B3 B4 B1 -0.07(17) . . . 2_656 ?
B2 B3 B4 C1 32.56(12) . . . . ?
B2 B3 B4 B2 -63.15(14) . . . 2_656 ?
B2 B3 B4 B5 -101.02(13) . . . . ?
B2 B3 B5 N1 -141.13(13) . . . . ?
B2 B3 B5 B2 64.37(16) . . . 2_656 ?
B2 B3 B5 B3 1.43(18) . . . 2_656 ?
B2 B3 B5 B4 101.88(14) . . . . ?
B2 B3 B5 B5 -36.94(9) . . . 2_656 ?
B2 B4 B5 N1 120.98(17) 2_656 . . . ?
B2 B4 B5 B3 -138.02(13) 2_656 . . . ?
B2 B4 B5 B3 -37.83(12) 2_656 . . 2_656 ?
B2 B4 B5 B5 -101.38(14) 2_656 . . 2_656 ?
C2 N1 B5 B2 -147.06(15) . . . 2_656 ?
C2 N1 B5 B3 65.59(18) . . . . ?
C2 N1 B5 B3 -69.7(2) . . . 2_656 ?
C2 N1 B5 B4 135.04(15) . . . . ?
C2 N1 B5 B5 -0.5(2) . . . 2_656 ?
C2 N1 C5 C4 -0.71(18) . . . . ?
C2 N1 C5 C6 173.56(15) . . . . ?
C2 C2 C3 N2 -9.8(3) 2_656 . . . ?
C2 C2 C3 C4 177.0(2) 2_656 . . . ?
C2 C3 C4 C5 1.59(18) . . . . ?
N2 C3 C4 C5 -172.04(14) . . . . ?
B3 C1 B2 B1 -142.53(14) . . . . ?
B3 C1 B2 B4 -102.19(13) . . . 2_656 ?
B3 C1 B2 B5 -40.83(12) . . . 2_656 ?
B3 C1 B4 B1 142.83(13) . . . 2_656 ?
B3 C1 B4 B2 103.13(12) . . . 2_656 ?
B3 C1 B4 B5 40.58(11) . . . . ?
B3 B4 B5 N1 -101.00(16) . . . . ?
B3 B4 B5 B2 138.02(13) . . . 2_656 ?
B3 B4 B5 B3 100.19(12) . . . 2_656 ?
B3 B4 B5 B5 36.65(13) . . . 2_656 ?
C3 C4 C5 N1 -0.53(18) . . . . ?
C3 C4 C5 C6 -174.59(16) . . . . ?
O3 N2 C3 C2 178.85(15) . . . . ?
O3 N2 C3 C4 -8.8(2) . . . . ?
B4 B1 C1 B1 101.92(15) 2_656 . . 2_656 ?
B4 B1 C1 B2 -41.57(12) 2_656 . . . ?
B4 B1 C1 B3 -4.96(19) 2_656 . . . ?
B4 B1 C1 B4 65.91(18) 2_656 . . . ?
B4 B1 B2 C1 132.93(13) 2_656 . . . ?
B4 B1 B2 B3 100.51(13) 2_656 . . . ?
B4 B1 B2 B5 37.64(11) 2_656 . . 2_656 ?
B4 C1 B2 B1 -106.55(15) . . . . ?
B4 C1 B2 B3 35.97(13) . . . . ?
B4 C1 B2 B4 -66.22(15) . . . 2_656 ?
B4 C1 B2 B5 -4.86(18) . . . 2_656 ?
B4 C1 B3 B2 -143.83(13) . . . . ?
B4 C1 B3 B5 -102.47(13) . . . 2_656 ?
B4 C1 B3 B5 -40.08(11) . . . . ?
B4 B2 B3 C1 94.92(13) 2_656 . . . ?
B4 B2 B3 B4 62.47(14) 2_656 . . . ?
B4 B2 B3 B5 -0.86(16) 2_656 . . . ?
B4 B2 B3 B5 -37.73(11) 2_656 . . 2_656 ?
B4 B3 B5 N1 116.99(14) . . . . ?
B4 B3 B5 B2 -37.50(11) . . . 2_656 ?
B4 B3 B5 B3 -100.45(11) . . . 2_656 ?
B4 B3 B5 B5 -138.81(11) . . . 2_656 ?
C4 C5 C6 O1 163.00(18) . . . . ?
C4 C5 C6 O2 -14.0(2) . . . . ?
O4 N2 C3 C2 -3.2(2) . . . . ?
O4 N2 C3 C4 169.22(14) . . . . ?
B5 N1 C2 C2 25.3(3) . . . 2_656 ?
B5 N1 C2 C3 -155.54(14) . . . . ?
B5 N1 C5 C4 153.78(15) . . . . ?
B5 N1 C5 C6 -32.0(2) . . . . ?
B5 B2 B3 C1 132.65(13) 2_656 . . . ?
B5 B2 B3 B4 100.21(13) 2_656 . . . ?
B5 B2 B3 B5 36.87(11) 2_656 . . . ?
B5 B3 B4 B1 64.01(15) 2_656 . . 2_656 ?
B5 B3 B4 B1 100.95(13) . . . 2_656 ?
B5 B3 B4 C1 133.58(13) . . . . ?
B5 B3 B4 C1 96.64(13) 2_656 . . . ?
B5 B3 B4 B2 37.87(11) . . . 2_656 ?
B5 B3 B4 B2 0.93(16) 2_656 . . 2_656 ?
B5 B3 B4 B5 -36.94(11) 2_656 . . . ?
B5 B3 B5 N1 -104.20(10) 2_656 . . . ?
B5 B3 B5 B2 101.31(12) 2_656 . . 2_656 ?
B5 B3 B5 B3 38.36(14) 2_656 . . 2_656 ?
B5 B3 B5 B4 138.81(11) 2_656 . . . ?
C5 N1 C2 C2 -177.47(17) . . . 2_656 ?
C5 N1 C2 C3 1.66(17) . . . . ?
C5 N1 B5 B2 60.9(2) . . . 2_656 ?
C5 N1 B5 B3 -86.41(18) . . . . ?
C5 N1 B5 B3 138.32(16) . . . 2_656 ?
C5 N1 B5 B4 -17.0(2) . . . . ?
C5 N1 B5 B5 -152.47(16) . . . 2_656 ?
C7 O2 C6 O1 0.2(3) . . . . ?
C7 O2 C6 C5 177.23(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_d8v22603_0m
_database_code_depnum_ccdc_archive 'CCDC 2323388'
loop_
_audit_author_name
_audit_author_address
'xuebing leng'
;shanghai institute of organic chemistry
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H17 B10 Br N2'
_chemical_formula_weight         317.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8802(13)
_cell_length_b                   15.147(2)
_cell_length_c                   19.407(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2904.4(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2718
_cell_measurement_theta_min      5.351
_cell_measurement_theta_max      51.743

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.809
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4533
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            13262
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.676
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2852
_reflns_number_gt                1796
_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-2013 (Sheldrick, 2013)'
_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)+(0.0641P)²+0.6202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2852
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1395
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Br1 Br 0.63125(4) 0.36634(3) 0.58489(3) 0.0456(2) Uani 1 1 d . . . . .
N1 N 0.4094(3) 0.2147(2) 0.67249(19) 0.0324(8) Uani 1 1 d . . . . .
N2 N 0.4938(3) 0.1586(2) 0.6358(2) 0.0376(9) Uani 1 1 d . . . . .
B1 B 0.3386(4) 0.2853(3) 0.6334(3) 0.0318(12) Uani 1 1 d . . . . .
B2 B 0.4349(5) 0.3657(3) 0.5851(3) 0.0323(11) Uani 1 1 d . . . . .
B3 B 0.3366(5) 0.2845(3) 0.5421(3) 0.0342(12) Uani 1 1 d . . . . .
B4 B 0.1840(5) 0.2680(3) 0.5880(3) 0.0371(12) Uani 1 1 d . . . . .
B5 B 0.1871(5) 0.3388(4) 0.6607(3) 0.0415(13) Uani 1 1 d . . . . .
B6 B 0.3427(5) 0.3991(3) 0.6587(3) 0.0393(13) Uani 1 1 d . . . . .
B7 B 0.3439(5) 0.4663(3) 0.5826(3) 0.0406(13) Uani 1 1 d . . . . .
B8 B 0.3400(5) 0.3957(4) 0.5111(3) 0.0407(13) Uani 1 1 d . . . . .
B9 B 0.0934(6) 0.3683(3) 0.5859(3) 0.0435(13) Uani 1 1 d . . . . .
B10 B 0.1910(5) 0.4473(3) 0.5395(3) 0.0445(14) Uani 1 1 d . . . . .
C1 C 0.6512(4) 0.0381(3) 0.6621(3) 0.0487(13) Uani 1 1 d . . . . .
H1A H 0.6173 -0.0197 0.6726 0.073 Uiso 1 1 calc R U . . .
H1B H 0.7337 0.0481 0.6871 0.073 Uiso 1 1 calc R U . . .
H1C H 0.6684 0.0426 0.6136 0.073 Uiso 1 1 calc R U . . .
C2 C 0.5490(4) 0.1056(3) 0.6826(2) 0.0355(10) Uani 1 1 d . . . . .
C3 C 0.5030(4) 0.1269(2) 0.7485(3) 0.0412(11) Uani 1 1 d . . . . .
H3A H 0.5272 0.0994 0.7895 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4162(4) 0.1958(3) 0.7411(2) 0.0367(11) Uani 1 1 d . . . . .
C5 C 0.3388(4) 0.2439(3) 0.7951(3) 0.0462(12) Uani 1 1 d . . . . .
H5A H 0.3538 0.3062 0.7903 0.069 Uiso 1 1 calc R U . . .
H5B H 0.3686 0.2250 0.8399 0.069 Uiso 1 1 calc R U . . .
H5C H 0.2440 0.2315 0.7901 0.069 Uiso 1 1 calc R U . . .
C6 C 0.1911(4) 0.3381(3) 0.5197(3) 0.0376(11) Uani 1 1 d . . . . .
C7 C 0.1982(4) 0.4423(3) 0.6257(3) 0.0427(12) Uani 1 1 d . . . . .
H3 H 0.372(3) 0.234(3) 0.507(2) 0.052(14) Uiso 1 1 d . . . . .
H4 H 0.135(4) 0.207(3) 0.582(2) 0.036(12) Uiso 1 1 d . . . . .
H5 H 0.137(4) 0.327(3) 0.701(3) 0.048(14) Uiso 1 1 d . . . . .
H6 H 0.385(4) 0.430(3) 0.705(2) 0.044(12) Uiso 1 1 d . . . . .
H7 H 0.388(4) 0.532(3) 0.585(2) 0.037(12) Uiso 1 1 d . . . . .
H8 H 0.382(3) 0.408(2) 0.461(2) 0.030(10) Uiso 1 1 d . . . . .
H9 H -0.013(4) 0.378(2) 0.587(2) 0.035(12) Uiso 1 1 d . . . . .
H10 H 0.129(4) 0.496(3) 0.516(3) 0.056(14) Uiso 1 1 d . . . . .
H6A H 0.148(4) 0.321(3) 0.477(2) 0.034(12) Uiso 1 1 d . . . . .
H7A H 0.157(4) 0.492(3) 0.649(3) 0.055(14) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 B2 1.940(5) . ?
N1 C4 1.363(5) . ?
N1 N2 1.387(4) . ?
N1 B1 1.486(6) . ?
N2 C2 1.329(5) . ?
B1 B3 1.772(8) . ?
B1 B5 1.782(7) . ?
B1 B4 1.784(7) . ?
B1 B6 1.792(7) . ?
B1 B2 1.809(7) . ?
B2 B6 1.768(8) . ?
B2 B7 1.770(7) . ?
B2 B8 1.774(8) . ?
B2 B3 1.775(7) . ?
B3 C6 1.707(6) . ?
B3 B4 1.769(7) . ?
B3 B8 1.789(7) . ?
B3 H3 1.09(4) . ?
B4 C6 1.699(7) . ?
B4 B9 1.764(7) . ?
B4 B5 1.772(8) . ?
B4 H4 1.05(4) . ?
B5 C7 1.712(7) . ?
B5 B9 1.779(8) . ?
B5 B6 1.789(7) . ?
B5 H5 0.94(5) . ?
B6 C7 1.696(6) . ?
B6 B7 1.793(8) . ?
B6 H6 1.09(4) . ?
B7 C7 1.703(7) . ?
B7 B10 1.751(7) . ?
B7 B8 1.754(8) . ?
B7 H7 1.09(4) . ?
B8 C6 1.718(7) . ?
B8 B10 1.757(7) . ?
B8 H8 1.07(4) . ?
B9 C6 1.671(8) . ?
B9 C7 1.710(7) . ?
B9 B10 1.780(8) . ?
B9 H9 1.06(4) . ?
B10 C7 1.676(8) . ?
B10 C6 1.700(7) . ?
B10 H10 1.07(4) . ?
C1 C2 1.490(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.395(6) . ?
C3 C4 1.358(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.489(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.97(4) . ?
C7 H7A 0.97(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
C4 N1 N2 110.1(3) . . ?
C4 N1 B1 132.2(4) . . ?
N2 N1 B1 117.5(4) . . ?
C2 N2 N1 105.4(4) . . ?
N1 B1 B3 120.7(4) . . ?
N1 B1 B5 124.9(4) . . ?
B3 B1 B5 106.9(4) . . ?
N1 B1 B4 123.4(4) . . ?
B3 B1 B4 59.6(3) . . ?
B5 B1 B4 59.6(3) . . ?
N1 B1 B6 122.8(4) . . ?
B3 B1 B6 106.3(4) . . ?
B5 B1 B6 60.1(3) . . ?
B4 B1 B6 107.2(3) . . ?
N1 B1 B2 120.1(3) . . ?
B3 B1 B2 59.4(3) . . ?
B5 B1 B2 106.8(3) . . ?
B4 B1 B2 107.0(4) . . ?
B6 B1 B2 58.8(3) . . ?
B6 B2 B7 60.9(3) . . ?
B6 B2 B8 108.0(3) . . ?
B7 B2 B8 59.3(3) . . ?
B6 B2 B3 107.2(3) . . ?
B7 B2 B3 107.8(3) . . ?
B8 B2 B3 60.5(3) . . ?
B6 B2 B1 60.1(3) . . ?
B7 B2 B1 109.1(3) . . ?
B8 B2 B1 108.3(3) . . ?
B3 B2 B1 59.3(3) . . ?
B6 B2 Br1 121.0(3) . . ?
B7 B2 Br1 120.3(3) . . ?
B8 B2 Br1 121.7(3) . . ?
B3 B2 Br1 123.3(3) . . ?
B1 B2 Br1 122.0(3) . . ?
C6 B3 B4 58.5(3) . . ?
C6 B3 B1 105.2(4) . . ?
B4 B3 B1 60.5(3) . . ?
C6 B3 B2 104.5(3) . . ?
B4 B3 B2 109.2(4) . . ?
B1 B3 B2 61.3(3) . . ?
C6 B3 B8 58.8(3) . . ?
B4 B3 B8 108.6(3) . . ?
B1 B3 B8 109.3(4) . . ?
B2 B3 B8 59.7(3) . . ?
C6 B3 H3 117(2) . . ?
B4 B3 H3 119(2) . . ?
B1 B3 H3 129(2) . . ?
B2 B3 H3 127.6(19) . . ?
B8 B3 H3 117(2) . . ?
C6 B4 B9 57.7(3) . . ?
C6 B4 B3 58.9(3) . . ?
B9 B4 B3 107.4(4) . . ?
C6 B4 B5 104.0(4) . . ?
B9 B4 B5 60.4(3) . . ?
B3 B4 B5 107.5(4) . . ?
C6 B4 B1 105.0(3) . . ?
B9 B4 B1 108.6(4) . . ?
B3 B4 B1 59.9(3) . . ?
B5 B4 B1 60.2(3) . . ?
C6 B4 H4 119(2) . . ?
B9 B4 H4 122(2) . . ?
B3 B4 H4 117(2) . . ?
B5 B4 H4 129(2) . . ?
B1 B4 H4 125(2) . . ?
C7 B5 B4 103.9(4) . . ?
C7 B5 B9 58.6(3) . . ?
B4 B5 B9 59.6(3) . . ?
C7 B5 B1 104.2(4) . . ?
B4 B5 B1 60.2(3) . . ?
B9 B5 B1 108.0(4) . . ?
C7 B5 B6 57.9(3) . . ?
B4 B5 B6 107.9(4) . . ?
B9 B5 B6 107.5(4) . . ?
B1 B5 B6 60.2(3) . . ?
C7 B5 H5 122(3) . . ?
B4 B5 H5 122(3) . . ?
B9 B5 H5 117(3) . . ?
B1 B5 H5 127(3) . . ?
B6 B5 H5 125(3) . . ?
C7 B6 B2 103.8(4) . . ?
C7 B6 B5 58.8(3) . . ?
B2 B6 B5 108.3(4) . . ?
C7 B6 B1 104.4(4) . . ?
B2 B6 B1 61.1(3) . . ?
B5 B6 B1 59.7(3) . . ?
C7 B6 B7 58.4(3) . . ?
B2 B6 B7 59.6(3) . . ?
B5 B6 B7 108.3(4) . . ?
B1 B6 B7 108.8(4) . . ?
C7 B6 H6 118(2) . . ?
B2 B6 H6 126(2) . . ?
B5 B6 H6 122(2) . . ?
B1 B6 H6 130(2) . . ?
B7 B6 H6 116(2) . . ?
C7 B7 B10 58.0(3) . . ?
C7 B7 B8 103.9(4) . . ?
B10 B7 B8 60.2(3) . . ?
C7 B7 B2 103.4(3) . . ?
B10 B7 B2 108.1(4) . . ?
B8 B7 B2 60.5(3) . . ?
C7 B7 B6 58.0(3) . . ?
B10 B7 B6 107.1(4) . . ?
B8 B7 B6 107.8(4) . . ?
B2 B7 B6 59.5(3) . . ?
C7 B7 H7 121(2) . . ?
B10 B7 H7 121(2) . . ?
B8 B7 H7 127(2) . . ?
B2 B7 H7 125(2) . . ?
B6 B7 H7 119(2) . . ?
C6 B8 B7 104.6(4) . . ?
C6 B8 B10 58.6(3) . . ?
B7 B8 B10 59.8(3) . . ?
C6 B8 B2 104.1(4) . . ?
B7 B8 B2 60.2(3) . . ?
B10 B8 B2 107.6(4) . . ?
C6 B8 B3 58.2(3) . . ?
B7 B8 B3 107.9(4) . . ?
B10 B8 B3 107.3(4) . . ?
B2 B8 B3 59.8(3) . . ?
C6 B8 H8 120(2) . . ?
B7 B8 H8 127(2) . . ?
B10 B8 H8 122(2) . . ?
B2 B8 H8 125.0(19) . . ?
B3 B8 H8 118(2) . . ?
C6 B9 C7 100.2(4) . . ?
C6 B9 B4 59.2(3) . . ?
C7 B9 B4 104.3(4) . . ?
C6 B9 B5 104.9(4) . . ?
C7 B9 B5 58.7(3) . . ?
B4 B9 B5 60.0(3) . . ?
C6 B9 B10 58.9(3) . . ?
C7 B9 B10 57.3(3) . . ?
B4 B9 B10 108.4(4) . . ?
B5 B9 B10 107.4(4) . . ?
C6 B9 H9 129(2) . . ?
C7 B9 H9 120(2) . . ?
B4 B9 H9 128.7(19) . . ?
B5 B9 H9 122(2) . . ?
B10 B9 H9 117(2) . . ?
C7 B10 C6 100.5(4) . . ?
C7 B10 B7 59.6(3) . . ?
C6 B10 B7 105.5(3) . . ?
C7 B10 B8 104.9(4) . . ?
C6 B10 B8 59.6(3) . . ?
B7 B10 B8 60.0(3) . . ?
C7 B10 B9 59.2(3) . . ?
C6 B10 B9 57.3(3) . . ?
B7 B10 B9 109.6(4) . . ?
B8 B10 B9 108.2(4) . . ?
C7 B10 H10 119(3) . . ?
C6 B10 H10 125(3) . . ?
B7 B10 H10 126(2) . . ?
B8 B10 H10 131(3) . . ?
B9 B10 H10 112(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 110.6(4) . . ?
N2 C2 C1 120.7(4) . . ?
C3 C2 C1 128.6(4) . . ?
C4 C3 C2 106.7(4) . . ?
C4 C3 H3A 126.7 . . ?
C2 C3 H3A 126.7 . . ?
C3 C4 N1 107.2(4) . . ?
C3 C4 C5 128.8(4) . . ?
N1 C4 C5 124.1(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
B9 C6 B4 63.1(3) . . ?
B9 C6 B10 63.8(3) . . ?
B4 C6 B10 115.6(4) . . ?
B9 C6 B3 114.9(4) . . ?
B4 C6 B3 62.6(3) . . ?
B10 C6 B3 114.0(3) . . ?
B9 C6 B8 115.5(4) . . ?
B4 C6 B8 115.4(4) . . ?
B10 C6 B8 61.9(3) . . ?
B3 C6 B8 63.0(3) . . ?
B9 C6 H6A 119(2) . . ?
B4 C6 H6A 119(2) . . ?
B10 C6 H6A 117(2) . . ?
B3 C6 H6A 118(2) . . ?
B8 C6 H6A 115(2) . . ?
B10 C7 B6 115.5(4) . . ?
B10 C7 B7 62.4(3) . . ?
B6 C7 B7 63.7(3) . . ?
B10 C7 B9 63.4(3) . . ?
B6 C7 B9 115.3(4) . . ?
B7 C7 B9 115.4(4) . . ?
B10 C7 B5 115.8(4) . . ?
B6 C7 B5 63.3(3) . . ?
B7 C7 B5 116.4(3) . . ?
B9 C7 B5 62.6(3) . . ?
B10 C7 H7A 115(3) . . ?
B6 C7 H7A 118(3) . . ?
B7 C7 H7A 115(3) . . ?
B9 C7 H7A 118(3) . . ?
B5 C7 H7A 119(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
C4 N1 N2 C2 0.9(4) . . . . ?
B1 N1 N2 C2 176.9(3) . . . . ?
C4 N1 B1 B3 -173.4(4) . . . . ?
N2 N1 B1 B3 11.7(5) . . . . ?
C4 N1 B1 B5 -27.9(7) . . . . ?
N2 N1 B1 B5 157.3(4) . . . . ?
C4 N1 B1 B4 -101.6(6) . . . . ?
N2 N1 B1 B4 83.5(5) . . . . ?
C4 N1 B1 B6 46.2(6) . . . . ?
N2 N1 B1 B6 -128.7(4) . . . . ?
C4 N1 B1 B2 116.4(5) . . . . ?
N2 N1 B1 B2 -58.4(5) . . . . ?
N1 B1 B2 B6 -112.4(5) . . . . ?
B3 B1 B2 B6 137.6(3) . . . . ?
B5 B1 B2 B6 37.6(4) . . . . ?
B4 B1 B2 B6 100.2(4) . . . . ?
N1 B1 B2 B7 -150.1(4) . . . . ?
B3 B1 B2 B7 99.9(4) . . . . ?
B5 B1 B2 B7 -0.1(5) . . . . ?
B4 B1 B2 B7 62.5(4) . . . . ?
B6 B1 B2 B7 -37.7(4) . . . . ?
N1 B1 B2 B8 146.9(4) . . . . ?
B3 B1 B2 B8 36.9(3) . . . . ?
B5 B1 B2 B8 -63.1(5) . . . . ?
B4 B1 B2 B8 -0.5(4) . . . . ?
B6 B1 B2 B8 -100.7(4) . . . . ?
N1 B1 B2 B3 110.0(4) . . . . ?
B5 B1 B2 B3 -100.0(4) . . . . ?
B4 B1 B2 B3 -37.4(3) . . . . ?
B6 B1 B2 B3 -137.6(3) . . . . ?
N1 B1 B2 Br1 -2.4(6) . . . . ?
B3 B1 B2 Br1 -112.5(4) . . . . ?
B5 B1 B2 Br1 147.5(3) . . . . ?
B4 B1 B2 Br1 -149.9(3) . . . . ?
B6 B1 B2 Br1 110.0(4) . . . . ?
N1 B1 B3 C6 152.4(4) . . . . ?
B5 B1 B3 C6 1.4(4) . . . . ?
B4 B1 B3 C6 39.2(3) . . . . ?
B6 B1 B3 C6 -61.5(4) . . . . ?
B2 B1 B3 C6 -98.5(3) . . . . ?
N1 B1 B3 B4 113.2(4) . . . . ?
B5 B1 B3 B4 -37.8(3) . . . . ?
B6 B1 B3 B4 -100.7(3) . . . . ?
B2 B1 B3 B4 -137.7(3) . . . . ?
N1 B1 B3 B2 -109.1(4) . . . . ?
B5 B1 B3 B2 99.9(4) . . . . ?
B4 B1 B3 B2 137.7(3) . . . . ?
B6 B1 B3 B2 37.0(3) . . . . ?
N1 B1 B3 B8 -145.9(4) . . . . ?
B5 B1 B3 B8 63.1(4) . . . . ?
B4 B1 B3 B8 100.9(4) . . . . ?
B6 B1 B3 B8 0.2(4) . . . . ?
B2 B1 B3 B8 -36.8(3) . . . . ?
B6 B2 B3 C6 61.8(5) . . . . ?
B7 B2 B3 C6 -2.4(5) . . . . ?
B8 B2 B3 C6 -39.6(4) . . . . ?
B1 B2 B3 C6 99.6(4) . . . . ?
Br1 B2 B3 C6 -150.1(3) . . . . ?
B6 B2 B3 B4 0.6(5) . . . . ?
B7 B2 B3 B4 -63.7(5) . . . . ?
B8 B2 B3 B4 -100.8(4) . . . . ?
B1 B2 B3 B4 38.3(3) . . . . ?
Br1 B2 B3 B4 148.6(3) . . . . ?
B6 B2 B3 B1 -37.8(3) . . . . ?
B7 B2 B3 B1 -102.0(4) . . . . ?
B8 B2 B3 B1 -139.1(4) . . . . ?
Br1 B2 B3 B1 110.3(4) . . . . ?
B6 B2 B3 B8 101.3(4) . . . . ?
B7 B2 B3 B8 37.1(4) . . . . ?
B1 B2 B3 B8 139.1(4) . . . . ?
Br1 B2 B3 B8 -110.6(4) . . . . ?
B1 B3 B4 C6 134.3(4) . . . . ?
B2 B3 B4 C6 95.6(4) . . . . ?
B8 B3 B4 C6 32.2(4) . . . . ?
C6 B3 B4 B9 -32.5(4) . . . . ?
B1 B3 B4 B9 101.8(4) . . . . ?
B2 B3 B4 B9 63.1(5) . . . . ?
B8 B3 B4 B9 -0.3(5) . . . . ?
C6 B3 B4 B5 -96.1(4) . . . . ?
B1 B3 B4 B5 38.2(4) . . . . ?
B2 B3 B4 B5 -0.5(5) . . . . ?
B8 B3 B4 B5 -63.9(5) . . . . ?
C6 B3 B4 B1 -134.3(4) . . . . ?
B2 B3 B4 B1 -38.7(3) . . . . ?
B8 B3 B4 B1 -102.1(4) . . . . ?
N1 B1 B4 C6 -148.2(4) . . . . ?
B3 B1 B4 C6 -39.4(3) . . . . ?
B5 B1 B4 C6 97.8(4) . . . . ?
B6 B1 B4 C6 59.7(4) . . . . ?
B2 B1 B4 C6 -2.1(4) . . . . ?
N1 B1 B4 B9 151.4(4) . . . . ?
B3 B1 B4 B9 -99.8(4) . . . . ?
B5 B1 B4 B9 37.4(4) . . . . ?
B6 B1 B4 B9 -0.6(5) . . . . ?
B2 B1 B4 B9 -62.4(4) . . . . ?
N1 B1 B4 B3 -108.8(5) . . . . ?
B5 B1 B4 B3 137.2(4) . . . . ?
B6 B1 B4 B3 99.1(4) . . . . ?
B2 B1 B4 B3 37.3(3) . . . . ?
N1 B1 B4 B5 114.0(5) . . . . ?
B3 B1 B4 B5 -137.2(4) . . . . ?
B6 B1 B4 B5 -38.1(4) . . . . ?
B2 B1 B4 B5 -99.9(4) . . . . ?
C6 B4 B5 C7 -0.9(4) . . . . ?
B9 B4 B5 C7 -39.9(3) . . . . ?
B3 B4 B5 C7 60.5(4) . . . . ?
B1 B4 B5 C7 98.6(4) . . . . ?
C6 B4 B5 B9 39.1(3) . . . . ?
B3 B4 B5 B9 100.5(4) . . . . ?
B1 B4 B5 B9 138.5(4) . . . . ?
C6 B4 B5 B1 -99.4(4) . . . . ?
B9 B4 B5 B1 -138.5(4) . . . . ?
B3 B4 B5 B1 -38.1(4) . . . . ?
C6 B4 B5 B6 -61.1(4) . . . . ?
B9 B4 B5 B6 -100.2(4) . . . . ?
B3 B4 B5 B6 0.2(5) . . . . ?
B1 B4 B5 B6 38.3(3) . . . . ?
N1 B1 B5 C7 150.3(4) . . . . ?
B3 B1 B5 C7 -60.3(4) . . . . ?
B4 B1 B5 C7 -98.1(4) . . . . ?
B6 B1 B5 C7 39.1(4) . . . . ?
B2 B1 B5 C7 2.1(5) . . . . ?
N1 B1 B5 B4 -111.6(5) . . . . ?
B3 B1 B5 B4 37.8(3) . . . . ?
B6 B1 B5 B4 137.2(4) . . . . ?
B2 B1 B5 B4 100.2(4) . . . . ?
N1 B1 B5 B9 -148.5(4) . . . . ?
B3 B1 B5 B9 0.9(5) . . . . ?
B4 B1 B5 B9 -36.9(3) . . . . ?
B6 B1 B5 B9 100.3(4) . . . . ?
B2 B1 B5 B9 63.3(4) . . . . ?
N1 B1 B5 B6 111.2(5) . . . . ?
B3 B1 B5 B6 -99.4(4) . . . . ?
B4 B1 B5 B6 -137.2(4) . . . . ?
B2 B1 B5 B6 -37.0(4) . . . . ?
B7 B2 B6 C7 39.6(3) . . . . ?
B8 B2 B6 C7 2.2(4) . . . . ?
B3 B2 B6 C7 -61.6(4) . . . . ?
B1 B2 B6 C7 -99.0(4) . . . . ?
Br1 B2 B6 C7 149.4(3) . . . . ?
B7 B2 B6 B5 100.8(4) . . . . ?
B8 B2 B6 B5 63.5(4) . . . . ?
B3 B2 B6 B5 -0.4(5) . . . . ?
B1 B2 B6 B5 -37.8(3) . . . . ?
Br1 B2 B6 B5 -149.4(3) . . . . ?
B7 B2 B6 B1 138.6(4) . . . . ?
B8 B2 B6 B1 101.2(4) . . . . ?
B3 B2 B6 B1 37.4(3) . . . . ?
Br1 B2 B6 B1 -111.6(3) . . . . ?
B8 B2 B6 B7 -37.4(3) . . . . ?
B3 B2 B6 B7 -101.2(4) . . . . ?
B1 B2 B6 B7 -138.6(4) . . . . ?
Br1 B2 B6 B7 109.8(4) . . . . ?
B4 B5 B6 C7 95.5(4) . . . . ?
B9 B5 B6 C7 32.6(4) . . . . ?
B1 B5 B6 C7 133.8(4) . . . . ?
C7 B5 B6 B2 -95.4(4) . . . . ?
B4 B5 B6 B2 0.1(5) . . . . ?
B9 B5 B6 B2 -62.8(4) . . . . ?
B1 B5 B6 B2 38.4(4) . . . . ?
C7 B5 B6 B1 -133.8(4) . . . . ?
B4 B5 B6 B1 -38.3(4) . . . . ?
B9 B5 B6 B1 -101.2(4) . . . . ?
C7 B5 B6 B7 -32.3(4) . . . . ?
B4 B5 B6 B7 63.2(5) . . . . ?
B9 B5 B6 B7 0.3(5) . . . . ?
B1 B5 B6 B7 101.5(4) . . . . ?
N1 B1 B6 C7 -154.0(4) . . . . ?
B3 B1 B6 C7 60.8(4) . . . . ?
B5 B1 B6 C7 -39.6(4) . . . . ?
B4 B1 B6 C7 -1.8(5) . . . . ?
B2 B1 B6 C7 98.0(4) . . . . ?
N1 B1 B6 B2 107.9(4) . . . . ?
B3 B1 B6 B2 -37.2(3) . . . . ?
B5 B1 B6 B2 -137.7(4) . . . . ?
B4 B1 B6 B2 -99.8(4) . . . . ?
N1 B1 B6 B5 -114.4(5) . . . . ?
B3 B1 B6 B5 100.4(4) . . . . ?
B4 B1 B6 B5 37.8(4) . . . . ?
B2 B1 B6 B5 137.7(4) . . . . ?
N1 B1 B6 B7 144.9(4) . . . . ?
B3 B1 B6 B7 -0.2(4) . . . . ?
B5 B1 B6 B7 -100.6(4) . . . . ?
B4 B1 B6 B7 -62.8(4) . . . . ?
B2 B1 B6 B7 37.0(3) . . . . ?
B6 B2 B7 C7 -39.3(3) . . . . ?
B8 B2 B7 C7 98.5(4) . . . . ?
B3 B2 B7 C7 60.8(5) . . . . ?
B1 B2 B7 C7 -2.0(5) . . . . ?
Br1 B2 B7 C7 -150.3(3) . . . . ?
B6 B2 B7 B10 -99.6(4) . . . . ?
B8 B2 B7 B10 38.2(4) . . . . ?
B3 B2 B7 B10 0.5(5) . . . . ?
B1 B2 B7 B10 -62.3(5) . . . . ?
Br1 B2 B7 B10 149.4(4) . . . . ?
B6 B2 B7 B8 -137.8(4) . . . . ?
B3 B2 B7 B8 -37.7(4) . . . . ?
B1 B2 B7 B8 -100.5(4) . . . . ?
Br1 B2 B7 B8 111.2(4) . . . . ?
B8 B2 B7 B6 137.8(4) . . . . ?
B3 B2 B7 B6 100.1(4) . . . . ?
B1 B2 B7 B6 37.3(3) . . . . ?
Br1 B2 B7 B6 -111.0(4) . . . . ?
B2 B6 B7 C7 133.4(4) . . . . ?
B5 B6 B7 C7 32.4(3) . . . . ?
B1 B6 B7 C7 95.7(4) . . . . ?
C7 B6 B7 B10 -32.1(4) . . . . ?
B2 B6 B7 B10 101.2(4) . . . . ?
B5 B6 B7 B10 0.3(5) . . . . ?
B1 B6 B7 B10 63.6(4) . . . . ?
C7 B6 B7 B8 -95.5(4) . . . . ?
B2 B6 B7 B8 37.8(3) . . . . ?
B5 B6 B7 B8 -63.1(5) . . . . ?
B1 B6 B7 B8 0.2(5) . . . . ?
C7 B6 B7 B2 -133.4(4) . . . . ?
B5 B6 B7 B2 -101.0(4) . . . . ?
B1 B6 B7 B2 -37.7(3) . . . . ?
C7 B7 B8 C6 0.4(5) . . . . ?
B10 B7 B8 C6 -39.2(3) . . . . ?
B2 B7 B8 C6 98.1(4) . . . . ?
B6 B7 B8 C6 60.7(4) . . . . ?
C7 B7 B8 B10 39.6(3) . . . . ?
B2 B7 B8 B10 137.4(4) . . . . ?
B6 B7 B8 B10 100.0(4) . . . . ?
C7 B7 B8 B2 -97.8(4) . . . . ?
B10 B7 B8 B2 -137.4(4) . . . . ?
B6 B7 B8 B2 -37.4(3) . . . . ?
C7 B7 B8 B3 -60.4(4) . . . . ?
B10 B7 B8 B3 -100.0(4) . . . . ?
B2 B7 B8 B3 37.4(3) . . . . ?
B6 B7 B8 B3 -0.1(5) . . . . ?
B6 B2 B8 C6 -60.8(4) . . . . ?
B7 B2 B8 C6 -98.9(4) . . . . ?
B3 B2 B8 C6 39.2(3) . . . . ?
B1 B2 B8 C6 2.8(5) . . . . ?
Br1 B2 B8 C6 152.3(3) . . . . ?
B6 B2 B8 B7 38.1(3) . . . . ?
B3 B2 B8 B7 138.1(4) . . . . ?
B1 B2 B8 B7 101.7(4) . . . . ?
Br1 B2 B8 B7 -108.8(4) . . . . ?
B6 B2 B8 B10 0.2(5) . . . . ?
B7 B2 B8 B10 -37.9(3) . . . . ?
B3 B2 B8 B10 100.2(4) . . . . ?
B1 B2 B8 B10 63.8(4) . . . . ?
Br1 B2 B8 B10 -146.7(3) . . . . ?
B6 B2 B8 B3 -100.0(4) . . . . ?
B7 B2 B8 B3 -138.1(4) . . . . ?
B1 B2 B8 B3 -36.3(3) . . . . ?
Br1 B2 B8 B3 113.1(4) . . . . ?
B4 B3 B8 C6 -32.1(4) . . . . ?
B1 B3 B8 C6 -96.4(4) . . . . ?
B2 B3 B8 C6 -133.9(4) . . . . ?
C6 B3 B8 B7 96.3(4) . . . . ?
B4 B3 B8 B7 64.3(4) . . . . ?
B1 B3 B8 B7 -0.1(4) . . . . ?
B2 B3 B8 B7 -37.5(3) . . . . ?
C6 B3 B8 B10 33.2(4) . . . . ?
B4 B3 B8 B10 1.2(5) . . . . ?
B1 B3 B8 B10 -63.2(4) . . . . ?
B2 B3 B8 B10 -100.7(4) . . . . ?
C6 B3 B8 B2 133.9(4) . . . . ?
B4 B3 B8 B2 101.8(4) . . . . ?
B1 B3 B8 B2 37.5(3) . . . . ?
B3 B4 B9 C6 33.0(3) . . . . ?
B5 B4 B9 C6 133.6(4) . . . . ?
B1 B4 B9 C6 96.3(4) . . . . ?
C6 B4 B9 C7 -93.5(4) . . . . ?
B3 B4 B9 C7 -60.5(5) . . . . ?
B5 B4 B9 C7 40.1(4) . . . . ?
B1 B4 B9 C7 2.8(5) . . . . ?
C6 B4 B9 B5 -133.6(4) . . . . ?
B3 B4 B9 B5 -100.6(4) . . . . ?
B1 B4 B9 B5 -37.3(4) . . . . ?
C6 B4 B9 B10 -33.7(4) . . . . ?
B3 B4 B9 B10 -0.7(5) . . . . ?
B5 B4 B9 B10 99.9(4) . . . . ?
B1 B4 B9 B10 62.6(5) . . . . ?
C7 B5 B9 C6 93.0(4) . . . . ?
B4 B5 B9 C6 -40.1(3) . . . . ?
B1 B5 B9 C6 -2.9(5) . . . . ?
B6 B5 B9 C6 60.7(4) . . . . ?
B4 B5 B9 C7 -133.1(4) . . . . ?
B1 B5 B9 C7 -95.9(4) . . . . ?
B6 B5 B9 C7 -32.3(3) . . . . ?
C7 B5 B9 B4 133.1(4) . . . . ?
B1 B5 B9 B4 37.2(3) . . . . ?
B6 B5 B9 B4 100.8(4) . . . . ?
C7 B5 B9 B10 31.5(3) . . . . ?
B4 B5 B9 B10 -101.6(4) . . . . ?
B1 B5 B9 B10 -64.4(4) . . . . ?
B6 B5 B9 B10 -0.8(5) . . . . ?
B8 B7 B10 C7 133.1(4) . . . . ?
B2 B7 B10 C7 94.8(4) . . . . ?
B6 B7 B10 C7 32.1(4) . . . . ?
C7 B7 B10 C6 -93.2(4) . . . . ?
B8 B7 B10 C6 40.0(4) . . . . ?
B2 B7 B10 C6 1.7(5) . . . . ?
B6 B7 B10 C6 -61.1(5) . . . . ?
C7 B7 B10 B8 -133.1(4) . . . . ?
B2 B7 B10 B8 -38.3(4) . . . . ?
B6 B7 B10 B8 -101.0(4) . . . . ?
C7 B7 B10 B9 -32.9(4) . . . . ?
B8 B7 B10 B9 100.2(4) . . . . ?
B2 B7 B10 B9 61.9(5) . . . . ?
B6 B7 B10 B9 -0.8(5) . . . . ?
C6 B8 B10 C7 93.5(4) . . . . ?
B7 B8 B10 C7 -40.6(4) . . . . ?
B2 B8 B10 C7 -2.6(5) . . . . ?
B3 B8 B10 C7 60.4(5) . . . . ?
B7 B8 B10 C6 -134.2(4) . . . . ?
B2 B8 B10 C6 -96.1(4) . . . . ?
B3 B8 B10 C6 -33.1(4) . . . . ?
C6 B8 B10 B7 134.2(4) . . . . ?
B2 B8 B10 B7 38.1(3) . . . . ?
B3 B8 B10 B7 101.1(4) . . . . ?
C6 B8 B10 B9 31.5(4) . . . . ?
B7 B8 B10 B9 -102.6(4) . . . . ?
B2 B8 B10 B9 -64.5(5) . . . . ?
B3 B8 B10 B9 -1.6(5) . . . . ?
C6 B9 B10 C7 -129.3(4) . . . . ?
B4 B9 B10 C7 -95.5(4) . . . . ?
B5 B9 B10 C7 -32.0(3) . . . . ?
C7 B9 B10 C6 129.3(4) . . . . ?
B4 B9 B10 C6 33.8(3) . . . . ?
B5 B9 B10 C6 97.2(4) . . . . ?
C6 B9 B10 B7 -96.2(4) . . . . ?
C7 B9 B10 B7 33.0(4) . . . . ?
B4 B9 B10 B7 -62.4(5) . . . . ?
B5 B9 B10 B7 1.0(5) . . . . ?
C6 B9 B10 B8 -32.4(4) . . . . ?
C7 B9 B10 B8 96.8(4) . . . . ?
B4 B9 B10 B8 1.4(5) . . . . ?
B5 B9 B10 B8 64.8(5) . . . . ?
N1 N2 C2 C3 -0.6(5) . . . . ?
N1 N2 C2 C1 -177.3(4) . . . . ?
N2 C2 C3 C4 0.0(5) . . . . ?
C1 C2 C3 C4 176.5(4) . . . . ?
C2 C3 C4 N1 0.5(5) . . . . ?
C2 C3 C4 C5 179.9(4) . . . . ?
N2 N1 C4 C3 -0.9(4) . . . . ?
B1 N1 C4 C3 -176.0(4) . . . . ?
N2 N1 C4 C5 179.7(4) . . . . ?
B1 N1 C4 C5 4.5(7) . . . . ?
C7 B9 C6 B4 100.6(4) . . . . ?
B5 B9 C6 B4 40.5(3) . . . . ?
B10 B9 C6 B4 142.1(4) . . . . ?
C7 B9 C6 B10 -41.5(3) . . . . ?
B4 B9 C6 B10 -142.1(4) . . . . ?
B5 B9 C6 B10 -101.6(4) . . . . ?
C7 B9 C6 B3 64.2(4) . . . . ?
B4 B9 C6 B3 -36.4(4) . . . . ?
B5 B9 C6 B3 4.1(5) . . . . ?
B10 B9 C6 B3 105.7(4) . . . . ?
C7 B9 C6 B8 -6.3(5) . . . . ?
B4 B9 C6 B8 -106.9(4) . . . . ?
B5 B9 C6 B8 -66.4(5) . . . . ?
B10 B9 C6 B8 35.2(4) . . . . ?
B3 B4 C6 B9 -142.6(4) . . . . ?
B5 B4 C6 B9 -40.5(3) . . . . ?
B1 B4 C6 B9 -102.8(4) . . . . ?
B9 B4 C6 B10 37.6(4) . . . . ?
B3 B4 C6 B10 -105.0(4) . . . . ?
B5 B4 C6 B10 -2.8(5) . . . . ?
B1 B4 C6 B10 -65.2(4) . . . . ?
B9 B4 C6 B3 142.6(4) . . . . ?
B5 B4 C6 B3 102.2(4) . . . . ?
B1 B4 C6 B3 39.8(3) . . . . ?
B9 B4 C6 B8 107.0(4) . . . . ?
B3 B4 C6 B8 -35.6(4) . . . . ?
B5 B4 C6 B8 66.6(5) . . . . ?
B1 B4 C6 B8 4.2(5) . . . . ?
C7 B10 C6 B9 42.6(3) . . . . ?
B7 B10 C6 B9 103.7(4) . . . . ?
B8 B10 C6 B9 143.8(4) . . . . ?
C7 B10 C6 B4 5.2(5) . . . . ?
B7 B10 C6 B4 66.3(5) . . . . ?
B8 B10 C6 B4 106.4(4) . . . . ?
B9 B10 C6 B4 -37.4(4) . . . . ?
C7 B10 C6 B3 -64.5(5) . . . . ?
B7 B10 C6 B3 -3.4(6) . . . . ?
B8 B10 C6 B3 36.7(4) . . . . ?
B9 B10 C6 B3 -107.1(5) . . . . ?
C7 B10 C6 B8 -101.3(4) . . . . ?
B7 B10 C6 B8 -40.2(4) . . . . ?
B9 B10 C6 B8 -143.8(4) . . . . ?
B4 B3 C6 B9 36.6(4) . . . . ?
B1 B3 C6 B9 -3.5(5) . . . . ?
B2 B3 C6 B9 -67.2(5) . . . . ?
B8 B3 C6 B9 -107.2(4) . . . . ?
B1 B3 C6 B4 -40.2(3) . . . . ?
B2 B3 C6 B4 -103.8(4) . . . . ?
B8 B3 C6 B4 -143.8(4) . . . . ?
B4 B3 C6 B10 107.5(4) . . . . ?
B1 B3 C6 B10 67.4(5) . . . . ?
B2 B3 C6 B10 3.7(5) . . . . ?
B8 B3 C6 B10 -36.3(4) . . . . ?
B4 B3 C6 B8 143.8(4) . . . . ?
B1 B3 C6 B8 103.6(4) . . . . ?
B2 B3 C6 B8 40.0(4) . . . . ?
B7 B8 C6 B9 4.0(5) . . . . ?
B10 B8 C6 B9 -35.9(4) . . . . ?
B2 B8 C6 B9 66.3(5) . . . . ?
B3 B8 C6 B9 106.3(4) . . . . ?
B7 B8 C6 B4 -66.9(5) . . . . ?
B10 B8 C6 B4 -106.7(4) . . . . ?
B2 B8 C6 B4 -4.5(5) . . . . ?
B3 B8 C6 B4 35.5(4) . . . . ?
B7 B8 C6 B10 39.9(4) . . . . ?
B2 B8 C6 B10 102.2(4) . . . . ?
B3 B8 C6 B10 142.2(4) . . . . ?
B7 B8 C6 B3 -102.3(4) . . . . ?
B10 B8 C6 B3 -142.2(4) . . . . ?
B2 B8 C6 B3 -39.9(3) . . . . ?
C6 B10 C7 B6 65.4(4) . . . . ?
B7 B10 C7 B6 -36.5(4) . . . . ?
B8 B10 C7 B6 4.3(5) . . . . ?
B9 B10 C7 B6 106.9(4) . . . . ?
C6 B10 C7 B7 101.9(4) . . . . ?
B8 B10 C7 B7 40.8(3) . . . . ?
B9 B10 C7 B7 143.5(4) . . . . ?
C6 B10 C7 B9 -41.5(3) . . . . ?
B7 B10 C7 B9 -143.5(4) . . . . ?
B8 B10 C7 B9 -102.6(4) . . . . ?
C6 B10 C7 B5 -5.8(5) . . . . ?
B7 B10 C7 B5 -107.7(4) . . . . ?
B8 B10 C7 B5 -66.9(5) . . . . ?
B9 B10 C7 B5 35.7(4) . . . . ?
B2 B6 C7 B10 -4.2(5) . . . . ?
B5 B6 C7 B10 -107.4(4) . . . . ?
B1 B6 C7 B10 -67.4(5) . . . . ?
B7 B6 C7 B10 36.0(4) . . . . ?
B2 B6 C7 B7 -40.2(3) . . . . ?
B5 B6 C7 B7 -143.5(4) . . . . ?
B1 B6 C7 B7 -103.4(4) . . . . ?
B2 B6 C7 B9 67.0(5) . . . . ?
B5 B6 C7 B9 -36.2(4) . . . . ?
B1 B6 C7 B9 3.8(5) . . . . ?
B7 B6 C7 B9 107.2(5) . . . . ?
B2 B6 C7 B5 103.3(4) . . . . ?
B1 B6 C7 B5 40.1(4) . . . . ?
B7 B6 C7 B5 143.5(4) . . . . ?
B8 B7 C7 B10 -40.7(4) . . . . ?
B2 B7 C7 B10 -103.1(4) . . . . ?
B6 B7 C7 B10 -143.2(4) . . . . ?
B10 B7 C7 B6 143.2(4) . . . . ?
B8 B7 C7 B6 102.5(4) . . . . ?
B2 B7 C7 B6 40.1(3) . . . . ?
B10 B7 C7 B9 36.1(4) . . . . ?
B8 B7 C7 B9 -4.6(5) . . . . ?
B2 B7 C7 B9 -67.0(5) . . . . ?
B6 B7 C7 B9 -107.0(4) . . . . ?
B10 B7 C7 B5 106.7(4) . . . . ?
B8 B7 C7 B5 66.1(5) . . . . ?
B2 B7 C7 B5 3.6(5) . . . . ?
B6 B7 C7 B5 -36.4(4) . . . . ?
C6 B9 C7 B10 42.4(3) . . . . ?
B4 B9 C7 B10 103.0(4) . . . . ?
B5 B9 C7 B10 143.7(4) . . . . ?
C6 B9 C7 B6 -64.8(5) . . . . ?
B4 B9 C7 B6 -4.2(6) . . . . ?
B5 B9 C7 B6 36.5(4) . . . . ?
B10 B9 C7 B6 -107.2(4) . . . . ?
C6 B9 C7 B7 6.6(5) . . . . ?
B4 B9 C7 B7 67.2(5) . . . . ?
B5 B9 C7 B7 108.0(4) . . . . ?
B10 B9 C7 B7 -35.8(4) . . . . ?
C6 B9 C7 B5 -101.4(4) . . . . ?
B4 B9 C7 B5 -40.7(4) . . . . ?
B10 B9 C7 B5 -143.7(4) . . . . ?
B4 B5 C7 B10 4.4(5) . . . . ?
B9 B5 C7 B10 -36.0(4) . . . . ?
B1 B5 C7 B10 66.7(5) . . . . ?
B6 B5 C7 B10 107.0(4) . . . . ?
B4 B5 C7 B6 -102.6(4) . . . . ?
B9 B5 C7 B6 -143.0(4) . . . . ?
B1 B5 C7 B6 -40.3(4) . . . . ?
B4 B5 C7 B7 -66.0(5) . . . . ?
B9 B5 C7 B7 -106.4(5) . . . . ?
B1 B5 C7 B7 -3.7(6) . . . . ?
B6 B5 C7 B7 36.6(4) . . . . ?
B4 B5 C7 B9 40.4(3) . . . . ?
B1 B5 C7 B9 102.7(4) . . . . ?
B6 B5 C7 B9 143.0(4) . . . . ?

_refine_diff_density_max         0.711
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.085

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_cu_20230925_zm_hdlg_zmj_4_57_0
_database_code_depnum_ccdc_archive 'CCDC 2323393'
loop_
_audit_author_name
_audit_author_address
'xuebing leng'
;shanghai institute of organic chemistry
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        123
_chemical_formula_moiety         'C18 H20 B10 N2'
_chemical_formula_sum            'C18 H20 B10 N2'
_chemical_formula_weight         372.46
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.3214(15)
_cell_length_b                   22.248(4)
_cell_length_c                   12.425(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.249(15)
_cell_angle_gamma                90
_cell_volume                     2018.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5164
_cell_measurement_temperature    302.00
_cell_measurement_theta_max      68.022
_cell_measurement_theta_min      3.567
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.941
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1450 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.8245.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17104
_diffrn_reflns_point_group_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.420
_diffrn_reflns_theta_min         3.567
_diffrn_ambient_temperature      302.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_full    0.819
_reflns_Friedel_fraction_max     0.809
_reflns_number_gt                5371
_reflns_number_total             6680
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 2007 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         6680
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1219
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C13(H13), C14(H14),
 C15(H15A), C16(H16), C19(H19A), C21(H21), C22(H22), C23(H23), C24(H24),
 C28(H28), C31(H31), C32(H32), C33(H33), C34(H34)
2.b Boron cage BH refined with riding coordinates:
 B12(H12), B13(H13A), B14(H14A), B15(H15), C17(H17), B17(H17A), B18(H18),
 C18(H18A), B19(H19), B20(H20), B3(H3), B4(H4A), B5(H5A), B6(H6A), B7(H7A),
 B8(H8), B9(H9), B10(H10A), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.9075(4) 0.38698(12) 0.8063(2) 0.0433(6) Uani 1 1 d . . . . .
C1 C 0.9771(5) 0.42191(14) 0.7252(3) 0.0444(8) Uani 1 1 d . . . . .
N2 N 0.7510(4) 0.38466(12) 0.5791(2) 0.0480(7) Uani 1 1 d . . . . .
C2 C 1.1193(5) 0.45565(14) 0.7690(3) 0.0473(8) Uani 1 1 d . . . . .
H2 H 1.188705 0.482544 0.731794 0.057 Uiso 1 1 calc R U . . .
C3 C 1.1434(5) 0.44284(14) 0.8806(3) 0.0457(8) Uani 1 1 d . . . . .
C4 C 1.2645(5) 0.46327(16) 0.9661(3) 0.0584(10) Uani 1 1 d . . . . .
H4 H 1.355150 0.491156 0.953647 0.070 Uiso 1 1 calc R U . . .
C5 C 1.2469(6) 0.44155(17) 1.0677(4) 0.0639(11) Uani 1 1 d . . . . .
H5 H 1.326751 0.454740 1.124558 0.077 Uiso 1 1 calc R U . . .
C6 C 1.1112(6) 0.39996(17) 1.0875(3) 0.0652(11) Uani 1 1 d . . . . .
H6 H 1.101178 0.386321 1.157534 0.078 Uiso 1 1 calc R U . . .
C7 C 0.9916(6) 0.37857(16) 1.0058(3) 0.0596(10) Uani 1 1 d . . . . .
H7 H 0.902288 0.350462 1.019650 0.071 Uiso 1 1 calc R U . . .
C8 C 1.0081(5) 0.40013(14) 0.9024(3) 0.0446(8) Uani 1 1 d . . . . .
C9 C 0.9021(5) 0.41994(15) 0.6139(3) 0.0468(9) Uani 1 1 d . . . . .
C10 C 0.9624(6) 0.45075(17) 0.5270(3) 0.0609(10) Uani 1 1 d . . . . .
H10 H 1.060773 0.477243 0.528705 0.073 Uiso 1 1 calc R U . . .
B11 B 0.6567(5) 0.34401(16) 0.6521(3) 0.0433(9) Uani 1 1 d . . . . .
C11 C 0.8471(6) 0.43474(17) 0.4344(3) 0.0583(10) Uani 1 1 d . . . . .
C12 C 0.7159(5) 0.39367(16) 0.4684(3) 0.0520(9) Uani 1 1 d . . . . .
B12 B 0.4159(6) 0.32989(17) 0.6506(4) 0.0535(10) Uani 1 1 d . . . . .
H12 H 0.315490 0.348460 0.589186 0.064 Uiso 1 1 calc R U . . .
C13 C 0.5818(6) 0.37007(17) 0.3978(3) 0.0590(10) Uani 1 1 d . . . . .
H13 H 0.495594 0.343564 0.422050 0.071 Uiso 1 1 calc R U . . .
B13 B 0.5715(6) 0.27054(18) 0.6224(4) 0.0503(9) Uani 1 1 d . . . . .
H13A H 0.574192 0.250101 0.541882 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5763(7) 0.3862(2) 0.2902(4) 0.0753(12) Uani 1 1 d . . . . .
H14 H 0.486424 0.370453 0.241327 0.090 Uiso 1 1 calc R U . . .
B14 B 0.3924(6) 0.25772(18) 0.7069(4) 0.0568(11) Uani 1 1 d . . . . .
H14A H 0.275892 0.228647 0.680805 0.068 Uiso 1 1 calc R U . . .
B15 B 0.7742(6) 0.27979(15) 0.7087(3) 0.0457(9) Uani 1 1 d . . . . .
H15 H 0.907554 0.264667 0.683572 0.055 Uiso 1 1 calc R U . . .
C15 C 0.7072(7) 0.4263(2) 0.2551(4) 0.0777(13) Uani 1 1 d . . . . .
H15A H 0.703786 0.436385 0.182289 0.093 Uiso 1 1 calc R U . . .
B16 B 0.7492(5) 0.34580(16) 0.7865(3) 0.0428(9) Uani 1 1 d . . . . .
C16 C 0.8394(7) 0.4510(2) 0.3246(4) 0.0739(12) Uani 1 1 d . . . . .
H16 H 0.923252 0.478174 0.299883 0.089 Uiso 1 1 calc R U . . .
C17 C 0.3820(5) 0.32004(15) 0.7843(3) 0.0554(9) Uani 1 1 d . . . . .
H17 H 0.247174 0.332863 0.810522 0.066 Uiso 1 1 calc R U . . .
B17 B 0.5260(5) 0.37522(17) 0.7536(4) 0.0500(10) Uani 1 1 d . . . . .
H17A H 0.495046 0.423491 0.758134 0.060 Uiso 1 1 calc R U . . .
B18 B 0.5680(6) 0.33240(17) 0.8723(4) 0.0539(11) Uani 1 1 d . . . . .
H18 H 0.565202 0.352791 0.952809 0.065 Uiso 1 1 calc R U . . .
C18 C 0.6052(5) 0.23348(15) 0.7433(3) 0.0524(9) Uani 1 1 d . . . . .
H18A H 0.628803 0.184697 0.740162 0.063 Uiso 1 1 calc R U . . .
B19 B 0.4845(6) 0.25967(18) 0.8445(4) 0.0545(10) Uani 1 1 d . . . . .
H19 H 0.427510 0.232182 0.907588 0.065 Uiso 1 1 calc R U . . .
B20 B 0.7223(6) 0.27289(17) 0.8447(3) 0.0496(9) Uani 1 1 d . . . . .
H20 H 0.820906 0.253821 0.906601 0.060 Uiso 1 1 calc R U . . .
B1 B 0.1251(5) 0.65734(16) 0.6177(3) 0.0439(8) Uani 1 1 d . . . . .
B2 B 0.2199(5) 0.65406(16) 0.7536(3) 0.0422(8) Uani 1 1 d . . . . .
B3 B 0.1928(6) 0.72563(17) 0.8151(4) 0.0499(9) Uani 1 1 d . . . . .
H3 H 0.292164 0.743883 0.877459 0.060 Uiso 1 1 calc R U . . .
N3 N 0.3781(4) 0.61305(12) 0.7701(2) 0.0437(6) Uani 1 1 d . . . . .
B4 B -0.0462(6) 0.73827(18) 0.8163(4) 0.0542(10) Uani 1 1 d . . . . .
H4A H -0.103406 0.764615 0.880751 0.065 Uiso 1 1 calc R U . . .
N4 N 0.2188(4) 0.61836(12) 0.5429(2) 0.0460(7) Uani 1 1 d . . . . .
B5 B -0.1400(6) 0.74234(17) 0.6802(4) 0.0564(11) Uani 1 1 d . . . . .
H5A H -0.257347 0.771591 0.656643 0.068 Uiso 1 1 calc R U . . .
B6 B 0.0368(6) 0.73144(17) 0.5940(4) 0.0497(9) Uani 1 1 d . . . . .
H6A H 0.036405 0.753469 0.514769 0.060 Uiso 1 1 calc R U . . .
B7 B 0.2422(5) 0.72130(15) 0.6779(3) 0.0454(9) Uani 1 1 d . . . . .
H7A H 0.374518 0.737146 0.652153 0.054 Uiso 1 1 calc R U . . .
B8 B -0.1150(6) 0.67133(17) 0.6197(4) 0.0542(10) Uani 1 1 d . . . . .
H8 H -0.215588 0.653520 0.557630 0.065 Uiso 1 1 calc R U . . .
B9 B -0.0029(6) 0.62442(17) 0.7194(3) 0.0485(9) Uani 1 1 d . . . . .
H9 H -0.032574 0.575980 0.721414 0.058 Uiso 1 1 calc R U . . .
B10 B 0.0402(6) 0.66529(17) 0.8411(4) 0.0501(10) Uani 1 1 d . . . . .
H10A H 0.039086 0.643623 0.920608 0.060 Uiso 1 1 calc R U . . .
C19 C 0.5885(5) 0.54484(14) 0.7268(3) 0.0489(8) Uani 1 1 d . . . . .
H19A H 0.656925 0.518766 0.687263 0.059 Uiso 1 1 calc R U . . .
C20 C 0.6135(5) 0.55505(14) 0.8395(3) 0.0467(9) Uani 1 1 d . . . . .
C21 C 0.7347(5) 0.53281(16) 0.9229(4) 0.0581(10) Uani 1 1 d . . . . .
H21 H 0.823844 0.504839 0.908022 0.070 Uiso 1 1 calc R U . . .
C22 C 0.7207(6) 0.55263(17) 1.0264(4) 0.0629(11) Uani 1 1 d . . . . .
H22 H 0.800365 0.537638 1.081738 0.075 Uiso 1 1 calc R U . . .
C23 C 0.5886(6) 0.59508(17) 1.0500(3) 0.0622(10) Uani 1 1 d . . . . .
H23 H 0.582437 0.608030 1.120830 0.075 Uiso 1 1 calc R U . . .
C24 C 0.4670(5) 0.61811(16) 0.9702(3) 0.0541(9) Uani 1 1 d . . . . .
H24 H 0.378895 0.646215 0.986072 0.065 Uiso 1 1 calc R U . . .
C25 C 0.4812(5) 0.59767(14) 0.8649(3) 0.0443(8) Uani 1 1 d . . . . .
C26 C 0.4475(5) 0.57967(14) 0.6864(3) 0.0433(8) Uani 1 1 d . . . . .
C27 C 0.3736(5) 0.58386(14) 0.5745(3) 0.0444(8) Uani 1 1 d . . . . .
C28 C 0.4341(6) 0.55593(17) 0.4869(3) 0.0566(10) Uani 1 1 d . . . . .
H28 H 0.534766 0.530452 0.486675 0.068 Uiso 1 1 calc R U . . .
C29 C 0.3167(6) 0.57242(16) 0.3953(3) 0.0547(9) Uani 1 1 d . . . . .
C30 C 0.1824(5) 0.61072(15) 0.4319(3) 0.0473(8) Uani 1 1 d . . . . .
C31 C 0.0415(6) 0.63442(16) 0.3638(3) 0.0570(10) Uani 1 1 d . . . . .
H31 H -0.047556 0.659223 0.389781 0.068 Uiso 1 1 calc R U . . .
C32 C 0.0398(7) 0.61941(18) 0.2552(3) 0.0651(11) Uani 1 1 d . . . . .
H32 H -0.052218 0.634656 0.207183 0.078 Uiso 1 1 calc R U . . .
C33 C 0.1726(7) 0.58208(19) 0.2168(4) 0.0705(12) Uani 1 1 d . . . . .
H33 H 0.167737 0.572598 0.143709 0.085 Uiso 1 1 calc R U . . .
C34 C 0.3099(7) 0.55918(18) 0.2848(4) 0.0661(11) Uani 1 1 d . . . . .
H34 H 0.398999 0.534777 0.257892 0.079 Uiso 1 1 calc R U . . .
C35 C 0.0745(5) 0.76641(14) 0.7165(3) 0.0506(8) Uani 1 1 d . . . . .
H35 H 0.099095 0.815185 0.716247 0.061 Uiso 1 1 calc R U . . .
C36 C -0.1490(5) 0.67880(15) 0.7538(3) 0.0550(9) Uani 1 1 d . . . . .
H36 H -0.283324 0.665197 0.779695 0.066 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
N1 C1 1.399(4) . ?
N1 C8 1.386(5) . ?
N1 B16 1.484(4) . ?
C1 C2 1.364(5) . ?
C1 C9 1.450(5) . ?
N2 C9 1.398(5) . ?
N2 B11 1.487(4) . ?
N2 C12 1.395(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.414(5) . ?
C3 C4 1.407(5) . ?
C3 C8 1.413(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(5) . ?
C9 C10 1.379(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.421(6) . ?
B11 B12 1.789(6) . ?
B11 B13 1.778(6) . ?
B11 B15 1.785(5) . ?
B11 B16 1.754(6) . ?
B11 B17 1.779(6) . ?
C11 C12 1.413(5) . ?
C11 C16 1.408(6) . ?
C12 C13 1.372(6) . ?
B12 H12 1.1000 . ?
B12 B13 1.796(6) . ?
B12 B14 1.765(6) . ?
B12 C17 1.711(6) . ?
B12 B17 1.775(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(6) . ?
B13 H13A 1.1000 . ?
B13 B14 1.763(6) . ?
B13 B15 1.778(6) . ?
B13 C18 1.715(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.403(7) . ?
B14 H14A 1.1000 . ?
B14 C17 1.692(6) . ?
B14 C18 1.679(6) . ?
B14 B19 1.792(7) . ?
B15 H15 1.1000 . ?
B15 B16 1.774(5) . ?
B15 C18 1.690(5) . ?
B15 B20 1.766(6) . ?
C15 H15A 0.9300 . ?
C15 C16 1.364(7) . ?
B16 B17 1.779(6) . ?
B16 B18 1.787(5) . ?
B16 B20 1.793(5) . ?
C16 H16 0.9300 . ?
C17 H17 1.1000 . ?
C17 B17 1.680(5) . ?
C17 B18 1.705(6) . ?
C17 B19 1.686(6) . ?
B17 H17A 1.1000 . ?
B17 B18 1.764(6) . ?
B18 H18 1.1000 . ?
B18 B19 1.755(6) . ?
B18 B20 1.790(6) . ?
C18 H18A 1.1000 . ?
C18 B19 1.694(5) . ?
C18 B20 1.713(5) . ?
B19 H19 1.1000 . ?
B19 B20 1.765(6) . ?
B20 H20 1.1000 . ?
B1 B2 1.780(6) . ?
B1 N4 1.477(4) . ?
B1 B6 1.787(5) . ?
B1 B7 1.796(5) . ?
B1 B8 1.787(6) . ?
B1 B9 1.785(5) . ?
B2 B3 1.784(5) . ?
B2 N3 1.476(4) . ?
B2 B7 1.781(5) . ?
B2 B9 1.782(6) . ?
B2 B10 1.785(6) . ?
B3 H3 1.1000 . ?
B3 B4 1.774(6) . ?
B3 B7 1.772(6) . ?
B3 B10 1.791(6) . ?
B3 C35 1.708(6) . ?
N3 C25 1.394(4) . ?
N3 C26 1.403(4) . ?
B4 H4A 1.1000 . ?
B4 B5 1.779(7) . ?
B4 B10 1.761(5) . ?
B4 C35 1.694(5) . ?
B4 C36 1.683(6) . ?
N4 C27 1.400(4) . ?
N4 C30 1.395(4) . ?
B5 H5A 1.1000 . ?
B5 B6 1.757(6) . ?
B5 B8 1.765(6) . ?
B5 C35 1.689(6) . ?
B5 C36 1.687(5) . ?
B6 H6A 1.1000 . ?
B6 B7 1.779(6) . ?
B6 B8 1.782(6) . ?
B6 C35 1.713(6) . ?
B7 H7A 1.1000 . ?
B7 C35 1.683(5) . ?
B8 H8 1.1000 . ?
B8 B9 1.774(6) . ?
B8 C36 1.711(6) . ?
B9 H9 1.1000 . ?
B9 B10 1.773(6) . ?
B9 C36 1.690(5) . ?
B10 H10A 1.1000 . ?
B10 C36 1.721(6) . ?
C19 H19A 0.9300 . ?
C19 C20 1.418(5) . ?
C19 C26 1.357(5) . ?
C20 C21 1.404(5) . ?
C20 C25 1.408(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.399(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.396(5) . ?
C26 C27 1.458(5) . ?
C27 C28 1.356(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.422(6) . ?
C29 C30 1.402(5) . ?
C29 C34 1.401(5) . ?
C30 C31 1.388(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.363(6) . ?
C34 H34 0.9300 . ?
C35 H35 1.1000 . ?
C36 H36 1.1000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 B16 123.0(3) . . ?
C8 N1 C1 107.7(3) . . ?
C8 N1 B16 129.2(3) . . ?
N1 C1 C9 122.6(3) . . ?
C2 C1 N1 109.0(3) . . ?
C2 C1 C9 128.4(3) . . ?
C9 N2 B11 123.0(3) . . ?
C12 N2 C9 107.9(3) . . ?
C12 N2 B11 129.0(3) . . ?
C1 C2 H2 125.8 . . ?
C1 C2 C3 108.5(3) . . ?
C3 C2 H2 125.8 . . ?
C4 C3 C2 134.5(4) . . ?
C4 C3 C8 119.0(4) . . ?
C8 C3 C2 106.5(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(4) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 118.0(4) . . ?
C8 C7 H7 121.0 . . ?
N1 C8 C3 108.2(3) . . ?
C7 C8 N1 130.4(3) . . ?
C7 C8 C3 121.4(3) . . ?
N2 C9 C1 123.1(3) . . ?
C10 C9 C1 127.7(3) . . ?
C10 C9 N2 109.2(3) . . ?
C9 C10 H10 126.1 . . ?
C9 C10 C11 107.7(4) . . ?
C11 C10 H10 126.1 . . ?
N2 B11 B12 127.0(3) . . ?
N2 B11 B13 127.1(3) . . ?
N2 B11 B15 119.7(3) . . ?
N2 B11 B16 113.7(3) . . ?
N2 B11 B17 119.6(3) . . ?
B13 B11 B12 60.4(2) . . ?
B13 B11 B15 59.8(2) . . ?
B13 B11 B17 107.9(3) . . ?
B15 B11 B12 108.0(3) . . ?
B16 B11 B12 108.9(3) . . ?
B16 B11 B13 108.9(3) . . ?
B16 B11 B15 60.2(2) . . ?
B16 B11 B17 60.5(2) . . ?
B17 B11 B12 59.7(2) . . ?
B17 B11 B15 107.6(3) . . ?
C12 C11 C10 107.2(3) . . ?
C16 C11 C10 134.3(4) . . ?
C16 C11 C12 118.4(4) . . ?
N2 C12 C11 108.0(3) . . ?
C13 C12 N2 130.3(4) . . ?
C13 C12 C11 121.8(4) . . ?
B11 B12 H12 123.3 . . ?
B11 B12 B13 59.5(2) . . ?
B13 B12 H12 122.8 . . ?
B14 B12 B11 106.3(3) . . ?
B14 B12 H12 122.5 . . ?
B14 B12 B13 59.4(2) . . ?
B14 B12 B17 106.5(3) . . ?
C17 B12 B11 103.0(3) . . ?
C17 B12 H12 125.7 . . ?
C17 B12 B13 103.6(3) . . ?
C17 B12 B14 58.2(2) . . ?
C17 B12 B17 57.6(2) . . ?
B17 B12 B11 59.9(2) . . ?
B17 B12 H12 122.1 . . ?
B17 B12 B13 107.3(3) . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
B11 B13 B12 60.1(2) . . ?
B11 B13 H13A 122.6 . . ?
B12 B13 H13A 122.4 . . ?
B14 B13 B11 106.8(3) . . ?
B14 B13 B12 59.5(2) . . ?
B14 B13 H13A 122.6 . . ?
B14 B13 B15 106.5(3) . . ?
B15 B13 B11 60.3(2) . . ?
B15 B13 B12 108.1(3) . . ?
B15 B13 H13A 121.7 . . ?
C18 B13 B11 103.5(3) . . ?
C18 B13 B12 103.6(3) . . ?
C18 B13 H13A 125.9 . . ?
C18 B13 B14 57.7(2) . . ?
C18 B13 B15 57.8(2) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
B12 B14 H14A 120.9 . . ?
B12 B14 B19 108.4(3) . . ?
B13 B14 B12 61.2(2) . . ?
B13 B14 H14A 120.9 . . ?
B13 B14 B19 108.7(3) . . ?
C17 B14 B12 59.3(2) . . ?
C17 B14 B13 105.8(3) . . ?
C17 B14 H14A 125.7 . . ?
C17 B14 B19 57.8(2) . . ?
C18 B14 B12 106.5(3) . . ?
C18 B14 B13 59.7(2) . . ?
C18 B14 H14A 125.0 . . ?
C18 B14 C17 101.0(3) . . ?
C18 B14 B19 58.3(2) . . ?
B19 B14 H14A 121.6 . . ?
B11 B15 H15 123.0 . . ?
B13 B15 B11 59.9(2) . . ?
B13 B15 H15 120.8 . . ?
B16 B15 B11 59.1(2) . . ?
B16 B15 B13 108.0(3) . . ?
B16 B15 H15 122.5 . . ?
C18 B15 B11 104.3(3) . . ?
C18 B15 B13 59.2(2) . . ?
C18 B15 H15 124.6 . . ?
C18 B15 B16 105.0(3) . . ?
C18 B15 B20 59.4(2) . . ?
B20 B15 B11 108.4(3) . . ?
B20 B15 B13 109.8(3) . . ?
B20 B15 H15 120.3 . . ?
B20 B15 B16 60.9(2) . . ?
C14 C15 H15A 119.1 . . ?
C16 C15 C14 121.9(4) . . ?
C16 C15 H15A 119.1 . . ?
N1 B16 B11 114.5(3) . . ?
N1 B16 B15 119.4(3) . . ?
N1 B16 B17 120.2(3) . . ?
N1 B16 B18 127.5(3) . . ?
N1 B16 B20 126.8(3) . . ?
B11 B16 B15 60.8(2) . . ?
B11 B16 B17 60.4(2) . . ?
B11 B16 B18 108.2(3) . . ?
B11 B16 B20 108.5(3) . . ?
B15 B16 B17 108.0(3) . . ?
B15 B16 B18 107.3(3) . . ?
B15 B16 B20 59.3(2) . . ?
B17 B16 B18 59.3(2) . . ?
B17 B16 B20 107.4(3) . . ?
B18 B16 B20 60.0(2) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 C11 119.1(5) . . ?
C15 C16 H16 120.5 . . ?
B12 C17 H17 116.9 . . ?
B14 C17 B12 62.5(2) . . ?
B14 C17 H17 117.4 . . ?
B14 C17 B18 115.4(3) . . ?
B17 C17 B12 63.1(2) . . ?
B17 C17 B14 114.5(3) . . ?
B17 C17 H17 118.0 . . ?
B17 C17 B18 62.8(2) . . ?
B17 C17 B19 114.6(3) . . ?
B18 C17 B12 115.8(3) . . ?
B18 C17 H17 117.4 . . ?
B19 C17 B12 116.2(3) . . ?
B19 C17 B14 64.1(3) . . ?
B19 C17 H17 117.0 . . ?
B19 C17 B18 62.3(2) . . ?
B11 B17 B16 59.1(2) . . ?
B11 B17 H17A 122.8 . . ?
B12 B17 B11 60.5(2) . . ?
B12 B17 B16 108.5(3) . . ?
B12 B17 H17A 120.5 . . ?
B16 B17 H17A 122.5 . . ?
C17 B17 B11 104.8(3) . . ?
C17 B17 B12 59.3(2) . . ?
C17 B17 B16 105.1(3) . . ?
C17 B17 H17A 124.5 . . ?
C17 B17 B18 59.3(2) . . ?
B18 B17 B11 108.2(3) . . ?
B18 B17 B12 109.7(3) . . ?
B18 B17 B16 60.6(2) . . ?
B18 B17 H17A 120.5 . . ?
B16 B18 H18 122.6 . . ?
B16 B18 B20 60.2(2) . . ?
C17 B18 B16 103.7(3) . . ?
C17 B18 B17 57.9(2) . . ?
C17 B18 H18 125.6 . . ?
C17 B18 B19 58.3(2) . . ?
C17 B18 B20 104.1(3) . . ?
B17 B18 B16 60.1(2) . . ?
B17 B18 H18 121.6 . . ?
B17 B18 B20 108.2(3) . . ?
B19 B18 B16 107.4(3) . . ?
B19 B18 B17 107.3(3) . . ?
B19 B18 H18 121.9 . . ?
B19 B18 B20 59.7(2) . . ?
B20 B18 H18 122.3 . . ?
B13 C18 H18A 117.2 . . ?
B14 C18 B13 62.6(2) . . ?
B14 C18 B15 114.7(3) . . ?
B14 C18 H18A 116.9 . . ?
B14 C18 B19 64.2(3) . . ?
B14 C18 B20 115.9(3) . . ?
B15 C18 B13 62.9(2) . . ?
B15 C18 H18A 118.2 . . ?
B15 C18 B19 114.3(3) . . ?
B15 C18 B20 62.5(2) . . ?
B19 C18 B13 115.9(3) . . ?
B19 C18 H18A 117.2 . . ?
B19 C18 B20 62.4(2) . . ?
B20 C18 B13 115.5(3) . . ?
B20 C18 H18A 117.4 . . ?
B14 B19 H19 122.0 . . ?
C17 B19 B14 58.1(2) . . ?
C17 B19 B18 59.3(2) . . ?
C17 B19 C18 100.6(3) . . ?
C17 B19 H19 125.4 . . ?
C17 B19 B20 105.9(3) . . ?
B18 B19 B14 108.1(3) . . ?
B18 B19 H19 121.2 . . ?
B18 B19 B20 61.1(2) . . ?
C18 B19 B14 57.5(2) . . ?
C18 B19 B18 105.6(3) . . ?
C18 B19 H19 125.7 . . ?
C18 B19 B20 59.3(2) . . ?
B20 B19 B14 107.9(3) . . ?
B20 B19 H19 121.2 . . ?
B15 B20 B16 59.8(2) . . ?
B15 B20 B18 107.6(3) . . ?
B15 B20 H20 121.7 . . ?
B16 B20 H20 123.0 . . ?
B18 B20 B16 59.9(2) . . ?
B18 B20 H20 122.9 . . ?
C18 B20 B15 58.1(2) . . ?
C18 B20 B16 103.3(3) . . ?
C18 B20 B18 103.4(3) . . ?
C18 B20 B19 58.3(2) . . ?
C18 B20 H20 125.7 . . ?
B19 B20 B15 107.2(3) . . ?
B19 B20 B16 106.7(3) . . ?
B19 B20 B18 59.2(2) . . ?
B19 B20 H20 122.2 . . ?
B2 B1 B6 107.7(3) . . ?
B2 B1 B7 59.8(2) . . ?
B2 B1 B8 108.0(3) . . ?
B2 B1 B9 60.0(2) . . ?
N4 B1 B2 114.0(3) . . ?
N4 B1 B6 128.1(3) . . ?
N4 B1 B7 119.8(3) . . ?
N4 B1 B8 127.9(3) . . ?
N4 B1 B9 119.8(3) . . ?
B6 B1 B7 59.5(2) . . ?
B6 B1 B8 59.8(2) . . ?
B8 B1 B7 107.2(3) . . ?
B9 B1 B6 107.0(3) . . ?
B9 B1 B7 106.8(3) . . ?
B9 B1 B8 59.5(2) . . ?
B1 B2 B3 108.8(3) . . ?
B1 B2 B7 60.6(2) . . ?
B1 B2 B9 60.2(2) . . ?
B1 B2 B10 108.6(3) . . ?
B3 B2 B10 60.3(2) . . ?
N3 B2 B1 113.8(3) . . ?
N3 B2 B3 127.1(3) . . ?
N3 B2 B7 119.4(3) . . ?
N3 B2 B9 119.9(3) . . ?
N3 B2 B10 127.5(3) . . ?
B7 B2 B3 59.6(2) . . ?
B7 B2 B9 107.6(3) . . ?
B7 B2 B10 107.7(3) . . ?
B9 B2 B3 107.7(3) . . ?
B9 B2 B10 59.6(2) . . ?
B2 B3 H3 122.9 . . ?
B2 B3 B10 59.9(2) . . ?
B4 B3 B2 106.6(3) . . ?
B4 B3 H3 122.5 . . ?
B4 B3 B10 59.2(2) . . ?
B7 B3 B2 60.1(2) . . ?
B7 B3 H3 121.8 . . ?
B7 B3 B4 106.8(3) . . ?
B7 B3 B10 107.9(3) . . ?
B10 B3 H3 122.6 . . ?
C35 B3 B2 103.5(3) . . ?
C35 B3 H3 125.6 . . ?
C35 B3 B4 58.2(2) . . ?
C35 B3 B7 57.8(2) . . ?
C35 B3 B10 103.7(3) . . ?
C25 N3 B2 129.7(3) . . ?
C25 N3 C26 107.0(3) . . ?
C26 N3 B2 123.2(3) . . ?
B3 B4 H4A 121.3 . . ?
B3 B4 B5 108.2(3) . . ?
B5 B4 H4A 121.6 . . ?
B10 B4 B3 60.9(2) . . ?
B10 B4 H4A 121.0 . . ?
B10 B4 B5 108.7(3) . . ?
C35 B4 B3 58.9(2) . . ?
C35 B4 H4A 125.7 . . ?
C35 B4 B5 58.1(2) . . ?
C35 B4 B10 105.6(3) . . ?
C36 B4 B3 106.2(3) . . ?
C36 B4 H4A 125.0 . . ?
C36 B4 B5 58.2(2) . . ?
C36 B4 B10 59.9(2) . . ?
C36 B4 C35 101.1(3) . . ?
C27 N4 B1 123.3(3) . . ?
C30 N4 B1 129.0(3) . . ?
C30 N4 C27 107.6(3) . . ?
B4 B5 H5A 121.5 . . ?
B6 B5 B4 108.8(3) . . ?
B6 B5 H5A 121.0 . . ?
B6 B5 B8 60.8(2) . . ?
B8 B5 B4 108.3(3) . . ?
B8 B5 H5A 121.3 . . ?
C35 B5 B4 58.4(2) . . ?
C35 B5 H5A 125.2 . . ?
C35 B5 B6 59.6(2) . . ?
C35 B5 B8 105.9(3) . . ?
C36 B5 B4 58.0(2) . . ?
C36 B5 H5A 125.4 . . ?
C36 B5 B6 105.9(3) . . ?
C36 B5 B8 59.4(2) . . ?
C36 B5 C35 101.2(3) . . ?
B1 B6 H6A 122.4 . . ?
B5 B6 B1 107.5(3) . . ?
B5 B6 H6A 122.1 . . ?
B5 B6 B7 106.8(3) . . ?
B5 B6 B8 59.8(2) . . ?
B7 B6 B1 60.5(2) . . ?
B7 B6 H6A 121.8 . . ?
B7 B6 B8 108.2(3) . . ?
B8 B6 B1 60.1(2) . . ?
B8 B6 H6A 122.3 . . ?
C35 B6 B1 103.9(3) . . ?
C35 B6 B5 58.2(2) . . ?
C35 B6 H6A 125.6 . . ?
C35 B6 B7 57.6(2) . . ?
C35 B6 B8 104.1(3) . . ?
B1 B7 H7A 122.5 . . ?
B2 B7 B1 59.7(2) . . ?
B2 B7 H7A 122.7 . . ?
B3 B7 B1 108.6(3) . . ?
B3 B7 B2 60.3(2) . . ?
B3 B7 B6 109.4(3) . . ?
B3 B7 H7A 120.6 . . ?
B6 B7 B1 60.0(2) . . ?
B6 B7 B2 108.0(3) . . ?
B6 B7 H7A 120.9 . . ?
C35 B7 B1 104.8(3) . . ?
C35 B7 B2 104.6(3) . . ?
C35 B7 B3 59.2(2) . . ?
C35 B7 B6 59.2(2) . . ?
C35 B7 H7A 124.6 . . ?
B1 B8 H8 122.4 . . ?
B5 B8 B1 107.2(3) . . ?
B5 B8 B6 59.4(2) . . ?
B5 B8 H8 122.4 . . ?
B5 B8 B9 106.6(3) . . ?
B6 B8 B1 60.1(2) . . ?
B6 B8 H8 122.6 . . ?
B9 B8 B1 60.2(2) . . ?
B9 B8 B6 107.7(3) . . ?
B9 B8 H8 121.9 . . ?
C36 B8 B1 104.2(3) . . ?
C36 B8 B5 58.0(2) . . ?
C36 B8 B6 103.8(3) . . ?
C36 B8 H8 125.4 . . ?
C36 B8 B9 58.0(2) . . ?
B1 B9 H9 122.2 . . ?
B2 B9 B1 59.9(2) . . ?
B2 B9 H9 122.4 . . ?
B8 B9 B1 60.3(2) . . ?
B8 B9 B2 108.5(3) . . ?
B8 B9 H9 120.7 . . ?
B10 B9 B1 108.9(3) . . ?
B10 B9 B2 60.3(2) . . ?
B10 B9 B8 109.7(3) . . ?
B10 B9 H9 120.4 . . ?
C36 B9 B1 105.1(3) . . ?
C36 B9 B2 105.1(3) . . ?
C36 B9 B8 59.1(2) . . ?
C36 B9 H9 124.4 . . ?
C36 B9 B10 59.5(2) . . ?
B2 B10 B3 59.8(2) . . ?
B2 B10 H10A 122.7 . . ?
B3 B10 H10A 122.4 . . ?
B4 B10 B2 107.1(3) . . ?
B4 B10 B3 59.9(2) . . ?
B4 B10 B9 106.6(3) . . ?
B4 B10 H10A 122.3 . . ?
B9 B10 B2 60.1(2) . . ?
B9 B10 B3 107.7(3) . . ?
B9 B10 H10A 121.9 . . ?
C36 B10 B2 103.6(3) . . ?
C36 B10 B3 103.8(3) . . ?
C36 B10 B4 57.8(2) . . ?
C36 B10 B9 57.9(2) . . ?
C36 B10 H10A 125.7 . . ?
C20 C19 H19A 125.9 . . ?
C26 C19 H19A 125.9 . . ?
C26 C19 C20 108.2(3) . . ?
C21 C20 C19 134.5(4) . . ?
C21 C20 C25 118.7(4) . . ?
C25 C20 C19 106.8(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.5(4) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.6(4) . . ?
C25 C24 H24 121.2 . . ?
N3 C25 C20 108.3(3) . . ?
N3 C25 C24 129.7(3) . . ?
C24 C25 C20 122.0(3) . . ?
N3 C26 C27 122.9(3) . . ?
C19 C26 N3 109.6(3) . . ?
C19 C26 C27 127.4(3) . . ?
N4 C27 C26 122.6(3) . . ?
C28 C27 N4 109.4(3) . . ?
C28 C27 C26 128.0(3) . . ?
C27 C28 H28 126.0 . . ?
C27 C28 C29 108.1(3) . . ?
C29 C28 H28 126.0 . . ?
C30 C29 C28 107.1(3) . . ?
C34 C29 C28 134.8(4) . . ?
C34 C29 C30 118.1(4) . . ?
N4 C30 C29 107.9(3) . . ?
C31 C30 N4 129.4(3) . . ?
C31 C30 C29 122.7(3) . . ?
C30 C31 H31 121.5 . . ?
C30 C31 C32 117.0(4) . . ?
C32 C31 H31 121.5 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.4(4) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0(4) . . ?
C33 C34 H34 120.0 . . ?
B3 C35 B6 115.8(3) . . ?
B3 C35 H35 116.9 . . ?
B4 C35 B3 62.8(2) . . ?
B4 C35 B6 115.1(3) . . ?
B4 C35 H35 117.5 . . ?
B5 C35 B3 115.8(3) . . ?
B5 C35 B4 63.5(3) . . ?
B5 C35 B6 62.2(2) . . ?
B5 C35 H35 117.4 . . ?
B6 C35 H35 117.4 . . ?
B7 C35 B3 63.0(2) . . ?
B7 C35 B4 114.8(3) . . ?
B7 C35 B5 114.7(3) . . ?
B7 C35 B6 63.2(2) . . ?
B7 C35 H35 117.7 . . ?
B4 C36 B5 63.7(3) . . ?
B4 C36 B8 115.7(3) . . ?
B4 C36 B9 114.2(3) . . ?
B4 C36 B10 62.3(2) . . ?
B4 C36 H36 117.4 . . ?
B5 C36 B8 62.6(2) . . ?
B5 C36 B9 114.3(3) . . ?
B5 C36 B10 115.2(3) . . ?
B5 C36 H36 117.4 . . ?
B8 C36 B10 115.4(3) . . ?
B8 C36 H36 117.1 . . ?
B9 C36 B8 62.9(2) . . ?
B9 C36 B10 62.6(2) . . ?
B9 C36 H36 118.2 . . ?
B10 C36 H36 117.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.1(4) . . . . ?
N1 C1 C9 N2 2.1(5) . . . . ?
N1 C1 C9 C10 -177.9(4) . . . . ?
N1 B16 B17 B11 102.7(3) . . . . ?
N1 B16 B17 B12 139.0(3) . . . . ?
N1 B16 B17 C17 -158.8(3) . . . . ?
N1 B16 B17 B18 -118.2(4) . . . . ?
N1 B16 B18 C17 146.0(3) . . . . ?
N1 B16 B18 B17 106.4(4) . . . . ?
N1 B16 B18 B19 -153.3(4) . . . . ?
N1 B16 B18 B20 -115.4(4) . . . . ?
N1 B16 B20 B15 -105.6(4) . . . . ?
N1 B16 B20 B18 116.4(4) . . . . ?
N1 B16 B20 C18 -145.6(3) . . . . ?
N1 B16 B20 B19 153.9(3) . . . . ?
C1 N1 C8 C3 -1.0(3) . . . . ?
C1 N1 C8 C7 178.7(3) . . . . ?
C1 N1 B16 B11 0.4(4) . . . . ?
C1 N1 B16 B15 69.3(4) . . . . ?
C1 N1 B16 B17 -68.4(4) . . . . ?
C1 N1 B16 B18 -141.0(3) . . . . ?
C1 N1 B16 B20 141.3(3) . . . . ?
C1 C2 C3 C4 -179.7(4) . . . . ?
C1 C2 C3 C8 -0.5(4) . . . . ?
C1 C9 C10 C11 180.0(3) . . . . ?
N2 C9 C10 C11 0.0(4) . . . . ?
N2 B11 B12 B13 116.2(4) . . . . ?
N2 B11 B12 B14 154.1(3) . . . . ?
N2 B11 B12 C17 -145.6(3) . . . . ?
N2 B11 B12 B17 -106.0(4) . . . . ?
N2 B11 B13 B12 -116.0(4) . . . . ?
N2 B11 B13 B14 -154.2(3) . . . . ?
N2 B11 B13 B15 106.2(4) . . . . ?
N2 B11 B13 C18 145.9(3) . . . . ?
N2 B11 B15 B13 -118.2(4) . . . . ?
N2 B11 B15 B16 102.0(4) . . . . ?
N2 B11 B15 C18 -158.9(3) . . . . ?
N2 B11 B15 B20 139.1(3) . . . . ?
N2 B11 B16 N1 -0.5(4) . . . . ?
N2 B11 B16 B15 -111.8(3) . . . . ?
N2 B11 B16 B17 111.7(3) . . . . ?
N2 B11 B16 B18 148.1(3) . . . . ?
N2 B11 B16 B20 -148.3(3) . . . . ?
N2 B11 B17 B12 118.0(4) . . . . ?
N2 B11 B17 B16 -102.2(4) . . . . ?
N2 B11 B17 C17 158.9(3) . . . . ?
N2 B11 B17 B18 -139.1(3) . . . . ?
N2 C12 C13 C14 -179.8(4) . . . . ?
C2 C1 C9 N2 -177.9(3) . . . . ?
C2 C1 C9 C10 2.1(6) . . . . ?
C2 C3 C4 C5 178.7(4) . . . . ?
C2 C3 C8 N1 0.9(3) . . . . ?
C2 C3 C8 C7 -178.8(3) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C4 C3 C8 N1 -179.7(3) . . . . ?
C4 C3 C8 C7 0.6(5) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C5 C6 C7 C8 -0.7(6) . . . . ?
C6 C7 C8 N1 -179.6(3) . . . . ?
C6 C7 C8 C3 0.0(5) . . . . ?
C8 N1 C1 C2 0.7(4) . . . . ?
C8 N1 C1 C9 -179.3(3) . . . . ?
C8 N1 B16 B11 178.1(3) . . . . ?
C8 N1 B16 B15 -112.9(4) . . . . ?
C8 N1 B16 B17 109.4(4) . . . . ?
C8 N1 B16 B18 36.7(5) . . . . ?
C8 N1 B16 B20 -40.9(5) . . . . ?
C8 C3 C4 C5 -0.4(5) . . . . ?
C9 C1 C2 C3 179.9(3) . . . . ?
C9 N2 B11 B12 142.3(3) . . . . ?
C9 N2 B11 B13 -139.5(4) . . . . ?
C9 N2 B11 B15 -66.6(4) . . . . ?
C9 N2 B11 B16 1.4(4) . . . . ?
C9 N2 B11 B17 69.7(4) . . . . ?
C9 N2 C12 C11 0.2(4) . . . . ?
C9 N2 C12 C13 -179.0(4) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C9 C10 C11 C16 179.9(5) . . . . ?
C10 C11 C12 N2 -0.3(4) . . . . ?
C10 C11 C12 C13 179.1(4) . . . . ?
C10 C11 C16 C15 179.8(4) . . . . ?
B11 N2 C9 C1 -2.3(5) . . . . ?
B11 N2 C9 C10 177.8(3) . . . . ?
B11 N2 C12 C11 -177.5(3) . . . . ?
B11 N2 C12 C13 3.3(6) . . . . ?
B11 B12 B13 B14 136.7(3) . . . . ?
B11 B12 B13 B15 37.8(3) . . . . ?
B11 B12 B13 C18 98.0(3) . . . . ?
B11 B12 B14 B13 -38.0(3) . . . . ?
B11 B12 B14 C17 95.5(3) . . . . ?
B11 B12 B14 C18 2.3(4) . . . . ?
B11 B12 B14 B19 63.7(4) . . . . ?
B11 B12 C17 B14 -101.2(3) . . . . ?
B11 B12 C17 B17 40.8(2) . . . . ?
B11 B12 C17 B18 5.4(4) . . . . ?
B11 B12 C17 B19 -65.0(4) . . . . ?
B11 B12 B17 B16 -35.7(3) . . . . ?
B11 B12 B17 C17 -132.6(3) . . . . ?
B11 B12 B17 B18 -100.3(3) . . . . ?
B11 B13 B14 B12 38.4(3) . . . . ?
B11 B13 B14 C17 -2.0(4) . . . . ?
B11 B13 B14 C18 -95.6(3) . . . . ?
B11 B13 B14 B19 -62.8(4) . . . . ?
B11 B13 B15 B16 35.6(3) . . . . ?
B11 B13 B15 C18 132.7(3) . . . . ?
B11 B13 B15 B20 100.3(3) . . . . ?
B11 B13 C18 B14 101.5(3) . . . . ?
B11 B13 C18 B15 -41.0(2) . . . . ?
B11 B13 C18 B19 64.4(4) . . . . ?
B11 B13 C18 B20 -5.8(4) . . . . ?
B11 B15 B16 N1 -103.3(4) . . . . ?
B11 B15 B16 B17 39.1(3) . . . . ?
B11 B15 B16 B18 101.6(3) . . . . ?
B11 B15 B16 B20 139.0(3) . . . . ?
B11 B15 C18 B13 41.0(3) . . . . ?
B11 B15 C18 B14 4.6(4) . . . . ?
B11 B15 C18 B19 -66.8(4) . . . . ?
B11 B15 C18 B20 -103.1(3) . . . . ?
B11 B15 B20 B16 -36.4(3) . . . . ?
B11 B15 B20 B18 1.1(4) . . . . ?
B11 B15 B20 C18 96.1(3) . . . . ?
B11 B15 B20 B19 63.4(3) . . . . ?
B11 B16 B17 B12 36.3(3) . . . . ?
B11 B16 B17 C17 98.4(3) . . . . ?
B11 B16 B17 B18 139.0(3) . . . . ?
B11 B16 B18 C17 2.7(3) . . . . ?
B11 B16 B18 B17 -36.9(3) . . . . ?
B11 B16 B18 B19 63.4(4) . . . . ?
B11 B16 B18 B20 101.3(3) . . . . ?
B11 B16 B20 B15 37.1(3) . . . . ?
B11 B16 B20 B18 -100.8(3) . . . . ?
B11 B16 B20 C18 -2.9(3) . . . . ?
B11 B16 B20 B19 -63.3(3) . . . . ?
B11 B17 B18 B16 36.3(3) . . . . ?
B11 B17 B18 C17 -96.7(3) . . . . ?
B11 B17 B18 B19 -64.3(4) . . . . ?
B11 B17 B18 B20 -1.2(4) . . . . ?
C11 C12 C13 C14 1.0(6) . . . . ?
C12 N2 C9 C1 179.8(3) . . . . ?
C12 N2 C9 C10 -0.1(4) . . . . ?
C12 N2 B11 B12 -40.3(5) . . . . ?
C12 N2 B11 B13 37.9(5) . . . . ?
C12 N2 B11 B15 110.8(4) . . . . ?
C12 N2 B11 B16 178.8(3) . . . . ?
C12 N2 B11 B17 -112.9(4) . . . . ?
C12 C11 C16 C15 -0.5(7) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
B12 B11 B13 B14 -38.1(3) . . . . ?
B12 B11 B13 B15 -137.8(3) . . . . ?
B12 B11 B13 C18 -98.0(3) . . . . ?
B12 B11 B15 B13 37.9(3) . . . . ?
B12 B11 B15 B16 -102.0(3) . . . . ?
B12 B11 B15 C18 -2.8(4) . . . . ?
B12 B11 B15 B20 -64.8(4) . . . . ?
B12 B11 B16 N1 -148.3(3) . . . . ?
B12 B11 B16 B15 100.4(3) . . . . ?
B12 B11 B16 B17 -36.1(2) . . . . ?
B12 B11 B16 B18 0.3(3) . . . . ?
B12 B11 B16 B20 63.9(3) . . . . ?
B12 B11 B17 B16 139.8(3) . . . . ?
B12 B11 B17 C17 40.9(3) . . . . ?
B12 B11 B17 B18 102.9(3) . . . . ?
B12 B13 B14 C17 -40.4(3) . . . . ?
B12 B13 B14 C18 -134.1(3) . . . . ?
B12 B13 B14 B19 -101.2(3) . . . . ?
B12 B13 B15 B11 -37.8(3) . . . . ?
B12 B13 B15 B16 -2.2(4) . . . . ?
B12 B13 B15 C18 94.9(3) . . . . ?
B12 B13 B15 B20 62.5(3) . . . . ?
B12 B13 C18 B14 39.5(3) . . . . ?
B12 B13 C18 B15 -103.0(3) . . . . ?
B12 B13 C18 B19 2.4(4) . . . . ?
B12 B13 C18 B20 -67.8(4) . . . . ?
B12 B14 C17 B17 -37.1(3) . . . . ?
B12 B14 C17 B18 -107.2(3) . . . . ?
B12 B14 C17 B19 -143.8(3) . . . . ?
B12 B14 C18 B13 -41.0(3) . . . . ?
B12 B14 C18 B15 -4.5(4) . . . . ?
B12 B14 C18 B19 101.8(3) . . . . ?
B12 B14 C18 B20 65.6(4) . . . . ?
B12 B14 B19 C17 32.4(3) . . . . ?
B12 B14 B19 B18 -1.0(4) . . . . ?
B12 B14 B19 C18 -98.4(3) . . . . ?
B12 B14 B19 B20 -65.6(4) . . . . ?
B12 C17 B17 B11 -41.4(3) . . . . ?
B12 C17 B17 B16 -102.8(3) . . . . ?
B12 C17 B17 B18 -144.1(3) . . . . ?
B12 C17 B18 B16 -5.2(4) . . . . ?
B12 C17 B18 B17 35.5(3) . . . . ?
B12 C17 B18 B19 -107.4(3) . . . . ?
B12 C17 B18 B20 -67.4(3) . . . . ?
B12 C17 B19 B14 -35.7(3) . . . . ?
B12 C17 B19 B18 106.9(3) . . . . ?
B12 C17 B19 C18 4.9(4) . . . . ?
B12 C17 B19 B20 65.7(4) . . . . ?
B12 B17 B18 B16 100.6(3) . . . . ?
B12 B17 B18 C17 -32.4(3) . . . . ?
B12 B17 B18 B19 0.1(4) . . . . ?
B12 B17 B18 B20 63.1(4) . . . . ?
C13 C14 C15 C16 -1.0(7) . . . . ?
B13 B11 B12 B14 38.0(3) . . . . ?
B13 B11 B12 C17 98.3(3) . . . . ?
B13 B11 B12 B17 137.9(3) . . . . ?
B13 B11 B15 B16 -139.8(3) . . . . ?
B13 B11 B15 C18 -40.7(3) . . . . ?
B13 B11 B15 B20 -102.7(3) . . . . ?
B13 B11 B16 N1 147.4(3) . . . . ?
B13 B11 B16 B15 36.1(3) . . . . ?
B13 B11 B16 B17 -100.4(3) . . . . ?
B13 B11 B16 B18 -64.0(3) . . . . ?
B13 B11 B16 B20 -0.4(4) . . . . ?
B13 B11 B17 B12 -37.8(3) . . . . ?
B13 B11 B17 B16 102.0(3) . . . . ?
B13 B11 B17 C17 3.0(4) . . . . ?
B13 B11 B17 B18 65.0(4) . . . . ?
B13 B12 B14 C17 133.5(3) . . . . ?
B13 B12 B14 C18 40.3(3) . . . . ?
B13 B12 B14 B19 101.7(3) . . . . ?
B13 B12 C17 B14 -40.0(3) . . . . ?
B13 B12 C17 B17 102.1(3) . . . . ?
B13 B12 C17 B18 66.7(3) . . . . ?
B13 B12 C17 B19 -3.7(4) . . . . ?
B13 B12 B17 B11 37.3(3) . . . . ?
B13 B12 B17 B16 1.5(4) . . . . ?
B13 B12 B17 C17 -95.4(3) . . . . ?
B13 B12 B17 B18 -63.0(4) . . . . ?
B13 B14 C17 B12 41.3(3) . . . . ?
B13 B14 C17 B17 4.3(4) . . . . ?
B13 B14 C17 B18 -65.9(4) . . . . ?
B13 B14 C17 B19 -102.5(3) . . . . ?
B13 B14 C18 B15 36.6(3) . . . . ?
B13 B14 C18 B19 142.8(3) . . . . ?
B13 B14 C18 B20 106.7(3) . . . . ?
B13 B14 B19 C17 97.3(3) . . . . ?
B13 B14 B19 B18 63.9(4) . . . . ?
B13 B14 B19 C18 -33.4(3) . . . . ?
B13 B14 B19 B20 -0.7(4) . . . . ?
B13 B15 B16 N1 -139.2(3) . . . . ?
B13 B15 B16 B11 -35.9(3) . . . . ?
B13 B15 B16 B17 3.1(4) . . . . ?
B13 B15 B16 B18 65.7(3) . . . . ?
B13 B15 B16 B20 103.1(3) . . . . ?
B13 B15 C18 B14 -36.4(3) . . . . ?
B13 B15 C18 B19 -107.9(3) . . . . ?
B13 B15 C18 B20 -144.1(3) . . . . ?
B13 B15 B20 B16 -100.1(3) . . . . ?
B13 B15 B20 B18 -62.7(3) . . . . ?
B13 B15 B20 C18 32.4(3) . . . . ?
B13 B15 B20 B19 -0.4(4) . . . . ?
B13 C18 B19 B14 36.6(3) . . . . ?
B13 C18 B19 C17 -4.3(4) . . . . ?
B13 C18 B19 B18 -65.2(4) . . . . ?
B13 C18 B19 B20 -106.6(3) . . . . ?
B13 C18 B20 B15 -35.3(3) . . . . ?
B13 C18 B20 B16 5.6(4) . . . . ?
B13 C18 B20 B18 67.3(4) . . . . ?
B13 C18 B20 B19 107.2(3) . . . . ?
C14 C15 C16 C11 1.4(7) . . . . ?
B14 B12 B13 B11 -136.7(3) . . . . ?
B14 B12 B13 B15 -98.8(3) . . . . ?
B14 B12 B13 C18 -38.7(3) . . . . ?
B14 B12 C17 B17 142.0(3) . . . . ?
B14 B12 C17 B18 106.6(3) . . . . ?
B14 B12 C17 B19 36.3(3) . . . . ?
B14 B12 B17 B11 99.6(3) . . . . ?
B14 B12 B17 B16 63.9(4) . . . . ?
B14 B12 B17 C17 -33.1(3) . . . . ?
B14 B12 B17 B18 -0.7(4) . . . . ?
B14 B13 B15 B11 -100.3(3) . . . . ?
B14 B13 B15 B16 -64.7(3) . . . . ?
B14 B13 B15 C18 32.4(3) . . . . ?
B14 B13 B15 B20 0.0(4) . . . . ?
B14 B13 C18 B15 -142.6(3) . . . . ?
B14 B13 C18 B19 -37.2(3) . . . . ?
B14 B13 C18 B20 -107.4(3) . . . . ?
B14 C17 B17 B11 -4.6(4) . . . . ?
B14 C17 B17 B12 36.8(3) . . . . ?
B14 C17 B17 B16 -66.0(4) . . . . ?
B14 C17 B17 B18 -107.2(3) . . . . ?
B14 C17 B18 B16 65.0(4) . . . . ?
B14 C17 B18 B17 105.7(3) . . . . ?
B14 C17 B18 B19 -37.2(3) . . . . ?
B14 C17 B18 B20 2.8(4) . . . . ?
B14 C17 B19 B18 142.6(3) . . . . ?
B14 C17 B19 C18 40.6(3) . . . . ?
B14 C17 B19 B20 101.4(3) . . . . ?
B14 C18 B19 C17 -40.9(3) . . . . ?
B14 C18 B19 B18 -101.8(3) . . . . ?
B14 C18 B19 B20 -143.2(3) . . . . ?
B14 C18 B20 B15 -105.7(3) . . . . ?
B14 C18 B20 B16 -64.8(4) . . . . ?
B14 C18 B20 B18 -3.1(4) . . . . ?
B14 C18 B20 B19 36.8(3) . . . . ?
B14 B19 B20 B15 0.6(4) . . . . ?
B14 B19 B20 B16 63.5(3) . . . . ?
B14 B19 B20 B18 101.2(3) . . . . ?
B14 B19 B20 C18 -32.0(3) . . . . ?
B15 B11 B12 B13 -37.6(3) . . . . ?
B15 B11 B12 B14 0.3(4) . . . . ?
B15 B11 B12 C17 60.6(3) . . . . ?
B15 B11 B12 B17 100.2(3) . . . . ?
B15 B11 B13 B12 137.8(3) . . . . ?
B15 B11 B13 B14 99.7(3) . . . . ?
B15 B11 B13 C18 39.8(3) . . . . ?
B15 B11 B16 N1 111.3(3) . . . . ?
B15 B11 B16 B17 -136.5(3) . . . . ?
B15 B11 B16 B18 -100.1(3) . . . . ?
B15 B11 B16 B20 -36.5(3) . . . . ?
B15 B11 B17 B12 -101.0(3) . . . . ?
B15 B11 B17 B16 38.8(2) . . . . ?
B15 B11 B17 C17 -60.1(3) . . . . ?
B15 B11 B17 B18 1.9(4) . . . . ?
B15 B13 B14 B12 101.6(3) . . . . ?
B15 B13 B14 C17 61.2(4) . . . . ?
B15 B13 B14 C18 -32.4(2) . . . . ?
B15 B13 B14 B19 0.4(4) . . . . ?
B15 B13 C18 B14 142.6(3) . . . . ?
B15 B13 C18 B19 105.4(3) . . . . ?
B15 B13 C18 B20 35.2(3) . . . . ?
B15 B16 B17 B11 -39.2(2) . . . . ?
B15 B16 B17 B12 -2.9(4) . . . . ?
B15 B16 B17 C17 59.2(3) . . . . ?
B15 B16 B17 B18 99.8(3) . . . . ?
B15 B16 B18 C17 -61.4(3) . . . . ?
B15 B16 B18 B17 -101.1(3) . . . . ?
B15 B16 B18 B19 -0.8(4) . . . . ?
B15 B16 B18 B20 37.1(3) . . . . ?
B15 B16 B20 B18 -137.9(3) . . . . ?
B15 B16 B20 C18 -40.0(3) . . . . ?
B15 B16 B20 B19 -100.5(3) . . . . ?
B15 C18 B19 B14 106.9(3) . . . . ?
B15 C18 B19 C17 66.0(4) . . . . ?
B15 C18 B19 B18 5.1(4) . . . . ?
B15 C18 B19 B20 -36.3(3) . . . . ?
B15 C18 B20 B16 40.9(2) . . . . ?
B15 C18 B20 B18 102.6(3) . . . . ?
B15 C18 B20 B19 142.6(3) . . . . ?
B16 N1 C1 C2 178.8(3) . . . . ?
B16 N1 C1 C9 -1.2(5) . . . . ?
B16 N1 C8 C3 -179.0(3) . . . . ?
B16 N1 C8 C7 0.7(6) . . . . ?
B16 B11 B12 B13 -101.4(3) . . . . ?
B16 B11 B12 B14 -63.5(3) . . . . ?
B16 B11 B12 C17 -3.2(3) . . . . ?
B16 B11 B12 B17 36.4(2) . . . . ?
B16 B11 B13 B12 101.6(3) . . . . ?
B16 B11 B13 B14 63.4(4) . . . . ?
B16 B11 B13 B15 -36.2(3) . . . . ?
B16 B11 B13 C18 3.5(4) . . . . ?
B16 B11 B15 B13 139.8(3) . . . . ?
B16 B11 B15 C18 99.2(3) . . . . ?
B16 B11 B15 B20 37.1(3) . . . . ?
B16 B11 B17 B12 -139.8(3) . . . . ?
B16 B11 B17 C17 -98.9(3) . . . . ?
B16 B11 B17 B18 -37.0(3) . . . . ?
B16 B15 C18 B13 102.3(3) . . . . ?
B16 B15 C18 B14 65.8(4) . . . . ?
B16 B15 C18 B19 -5.6(4) . . . . ?
B16 B15 C18 B20 -41.8(3) . . . . ?
B16 B15 B20 B18 37.4(3) . . . . ?
B16 B15 B20 C18 132.5(3) . . . . ?
B16 B15 B20 B19 99.7(3) . . . . ?
B16 B17 B18 C17 -133.0(3) . . . . ?
B16 B17 B18 B19 -100.6(3) . . . . ?
B16 B17 B18 B20 -37.5(3) . . . . ?
B16 B18 B19 B14 -62.8(4) . . . . ?
B16 B18 B19 C17 -95.6(3) . . . . ?
B16 B18 B19 C18 -2.4(4) . . . . ?
B16 B18 B19 B20 38.1(3) . . . . ?
B16 B18 B20 B15 -37.4(3) . . . . ?
B16 B18 B20 C18 -97.8(3) . . . . ?
B16 B18 B20 B19 -137.3(3) . . . . ?
C16 C11 C12 N2 -180.0(4) . . . . ?
C16 C11 C12 C13 -0.7(6) . . . . ?
C17 B12 B13 B11 -97.3(3) . . . . ?
C17 B12 B13 B14 39.4(3) . . . . ?
C17 B12 B13 B15 -59.5(3) . . . . ?
C17 B12 B13 C18 0.7(3) . . . . ?
C17 B12 B14 B13 -133.5(3) . . . . ?
C17 B12 B14 C18 -93.2(3) . . . . ?
C17 B12 B14 B19 -31.8(3) . . . . ?
C17 B12 B17 B11 132.6(3) . . . . ?
C17 B12 B17 B16 96.9(3) . . . . ?
C17 B12 B17 B18 32.4(3) . . . . ?
C17 B14 C18 B13 -102.0(3) . . . . ?
C17 B14 C18 B15 -65.5(4) . . . . ?
C17 B14 C18 B19 40.8(3) . . . . ?
C17 B14 C18 B20 4.6(4) . . . . ?
C17 B14 B19 B18 -33.4(3) . . . . ?
C17 B14 B19 C18 -130.7(3) . . . . ?
C17 B14 B19 B20 -98.0(3) . . . . ?
C17 B17 B18 B16 133.0(3) . . . . ?
C17 B17 B18 B19 32.5(3) . . . . ?
C17 B17 B18 B20 95.5(3) . . . . ?
C17 B18 B19 B14 32.9(3) . . . . ?
C17 B18 B19 C18 93.2(3) . . . . ?
C17 B18 B19 B20 133.7(3) . . . . ?
C17 B18 B20 B15 60.5(3) . . . . ?
C17 B18 B20 B16 97.9(3) . . . . ?
C17 B18 B20 C18 0.2(3) . . . . ?
C17 B18 B20 B19 -39.3(3) . . . . ?
C17 B19 B20 B15 -60.3(4) . . . . ?
C17 B19 B20 B16 2.5(4) . . . . ?
C17 B19 B20 B18 40.3(3) . . . . ?
C17 B19 B20 C18 -93.0(3) . . . . ?
B17 B11 B12 B13 -137.9(3) . . . . ?
B17 B11 B12 B14 -99.9(3) . . . . ?
B17 B11 B12 C17 -39.6(2) . . . . ?
B17 B11 B13 B12 37.5(3) . . . . ?
B17 B11 B13 B14 -0.6(4) . . . . ?
B17 B11 B13 B15 -100.3(3) . . . . ?
B17 B11 B13 C18 -60.5(3) . . . . ?
B17 B11 B15 B13 100.9(3) . . . . ?
B17 B11 B15 B16 -39.0(3) . . . . ?
B17 B11 B15 C18 60.2(3) . . . . ?
B17 B11 B15 B20 -1.8(4) . . . . ?
B17 B11 B16 N1 -112.2(3) . . . . ?
B17 B11 B16 B15 136.5(3) . . . . ?
B17 B11 B16 B18 36.4(2) . . . . ?
B17 B11 B16 B20 99.9(3) . . . . ?
B17 B12 B13 B11 -37.4(3) . . . . ?
B17 B12 B13 B14 99.2(3) . . . . ?
B17 B12 B13 B15 0.4(4) . . . . ?
B17 B12 B13 C18 60.6(3) . . . . ?
B17 B12 B14 B13 -100.7(3) . . . . ?
B17 B12 B14 C17 32.8(3) . . . . ?
B17 B12 B14 C18 -60.4(4) . . . . ?
B17 B12 B14 B19 1.0(4) . . . . ?
B17 B12 C17 B14 -142.0(3) . . . . ?
B17 B12 C17 B18 -35.4(3) . . . . ?
B17 B12 C17 B19 -105.7(3) . . . . ?
B17 B16 B18 C17 39.6(2) . . . . ?
B17 B16 B18 B19 100.3(3) . . . . ?
B17 B16 B18 B20 138.2(3) . . . . ?
B17 B16 B20 B15 101.0(3) . . . . ?
B17 B16 B20 B18 -36.9(3) . . . . ?
B17 B16 B20 C18 61.0(3) . . . . ?
B17 B16 B20 B19 0.6(4) . . . . ?
B17 C17 B18 B16 -40.7(2) . . . . ?
B17 C17 B18 B19 -143.0(3) . . . . ?
B17 C17 B18 B20 -102.9(3) . . . . ?
B17 C17 B19 B14 -106.5(3) . . . . ?
B17 C17 B19 B18 36.1(3) . . . . ?
B17 C17 B19 C18 -65.9(4) . . . . ?
B17 C17 B19 B20 -5.0(4) . . . . ?
B17 B18 B19 B14 0.6(4) . . . . ?
B17 B18 B19 C17 -32.3(3) . . . . ?
B17 B18 B19 C18 60.9(4) . . . . ?
B17 B18 B19 B20 101.4(3) . . . . ?
B17 B18 B20 B15 0.1(4) . . . . ?
B17 B18 B20 B16 37.5(3) . . . . ?
B17 B18 B20 C18 -60.3(3) . . . . ?
B17 B18 B20 B19 -99.8(3) . . . . ?
B18 B16 B17 B11 -139.0(3) . . . . ?
B18 B16 B17 B12 -102.7(3) . . . . ?
B18 B16 B17 C17 -40.6(3) . . . . ?
B18 B16 B20 B15 137.9(3) . . . . ?
B18 B16 B20 C18 97.9(3) . . . . ?
B18 B16 B20 B19 37.5(3) . . . . ?
B18 C17 B17 B11 102.6(3) . . . . ?
B18 C17 B17 B12 144.1(3) . . . . ?
B18 C17 B17 B16 41.3(3) . . . . ?
B18 C17 B19 B14 -142.6(3) . . . . ?
B18 C17 B19 C18 -102.0(3) . . . . ?
B18 C17 B19 B20 -41.1(3) . . . . ?
B18 B19 B20 B15 -100.6(3) . . . . ?
B18 B19 B20 B16 -37.8(3) . . . . ?
B18 B19 B20 C18 -133.3(3) . . . . ?
C18 B13 B14 B12 134.1(3) . . . . ?
C18 B13 B14 C17 93.6(3) . . . . ?
C18 B13 B14 B19 32.9(3) . . . . ?
C18 B13 B15 B11 -132.7(3) . . . . ?
C18 B13 B15 B16 -97.1(3) . . . . ?
C18 B13 B15 B20 -32.4(3) . . . . ?
C18 B14 C17 B12 102.7(3) . . . . ?
C18 B14 C17 B17 65.6(4) . . . . ?
C18 B14 C17 B18 -4.5(4) . . . . ?
C18 B14 C17 B19 -41.1(3) . . . . ?
C18 B14 B19 C17 130.7(3) . . . . ?
C18 B14 B19 B18 97.4(3) . . . . ?
C18 B14 B19 B20 32.8(3) . . . . ?
C18 B15 B16 N1 158.8(3) . . . . ?
C18 B15 B16 B11 -97.9(3) . . . . ?
C18 B15 B16 B17 -58.9(3) . . . . ?
C18 B15 B16 B18 3.7(4) . . . . ?
C18 B15 B16 B20 41.1(3) . . . . ?
C18 B15 B20 B16 -132.5(3) . . . . ?
C18 B15 B20 B18 -95.1(3) . . . . ?
C18 B15 B20 B19 -32.8(3) . . . . ?
C18 B19 B20 B15 32.7(2) . . . . ?
C18 B19 B20 B16 95.5(3) . . . . ?
C18 B19 B20 B18 133.3(3) . . . . ?
B19 B14 C17 B12 143.8(3) . . . . ?
B19 B14 C17 B17 106.7(3) . . . . ?
B19 B14 C17 B18 36.6(3) . . . . ?
B19 B14 C18 B13 -142.8(3) . . . . ?
B19 B14 C18 B15 -106.3(3) . . . . ?
B19 B14 C18 B20 -36.2(3) . . . . ?
B19 C17 B17 B11 66.7(4) . . . . ?
B19 C17 B17 B12 108.2(3) . . . . ?
B19 C17 B17 B16 5.4(4) . . . . ?
B19 C17 B17 B18 -35.9(3) . . . . ?
B19 C17 B18 B16 102.2(3) . . . . ?
B19 C17 B18 B17 143.0(3) . . . . ?
B19 C17 B18 B20 40.0(3) . . . . ?
B19 B18 B20 B15 99.9(3) . . . . ?
B19 B18 B20 B16 137.3(3) . . . . ?
B19 B18 B20 C18 39.5(3) . . . . ?
B19 C18 B20 B15 -142.6(3) . . . . ?
B19 C18 B20 B16 -101.7(3) . . . . ?
B19 C18 B20 B18 -40.0(3) . . . . ?
B20 B15 B16 N1 117.7(4) . . . . ?
B20 B15 B16 B11 -139.0(3) . . . . ?
B20 B15 B16 B17 -99.9(3) . . . . ?
B20 B15 B16 B18 -37.4(3) . . . . ?
B20 B15 C18 B13 144.1(3) . . . . ?
B20 B15 C18 B14 107.7(3) . . . . ?
B20 B15 C18 B19 36.2(3) . . . . ?
B20 B16 B17 B11 -101.8(3) . . . . ?
B20 B16 B17 B12 -65.5(3) . . . . ?
B20 B16 B17 C17 -3.4(4) . . . . ?
B20 B16 B17 B18 37.2(3) . . . . ?
B20 B16 B18 C17 -98.6(3) . . . . ?
B20 B16 B18 B17 -138.2(3) . . . . ?
B20 B16 B18 B19 -37.9(3) . . . . ?
B20 B18 B19 B14 -100.9(3) . . . . ?
B20 B18 B19 C17 -133.7(3) . . . . ?
B20 B18 B19 C18 -40.5(3) . . . . ?
B20 C18 B19 B14 143.2(3) . . . . ?
B20 C18 B19 C17 102.3(3) . . . . ?
B20 C18 B19 B18 41.4(3) . . . . ?
B1 B2 B3 B4 63.4(3) . . . . ?
B1 B2 B3 B7 -36.7(3) . . . . ?
B1 B2 B3 B10 101.1(3) . . . . ?
B1 B2 B3 C35 2.9(3) . . . . ?
B1 B2 N3 C25 -177.4(3) . . . . ?
B1 B2 N3 C26 0.0(4) . . . . ?
B1 B2 B7 B3 139.4(3) . . . . ?
B1 B2 B7 B6 36.9(3) . . . . ?
B1 B2 B7 C35 98.8(3) . . . . ?
B1 B2 B9 B8 -37.0(3) . . . . ?
B1 B2 B9 B10 -139.7(3) . . . . ?
B1 B2 B9 C36 -99.0(3) . . . . ?
B1 B2 B10 B3 -101.5(3) . . . . ?
B1 B2 B10 B4 -63.3(4) . . . . ?
B1 B2 B10 B9 36.3(3) . . . . ?
B1 B2 B10 C36 -3.2(3) . . . . ?
B1 N4 C27 C26 5.0(5) . . . . ?
B1 N4 C27 C28 -176.3(3) . . . . ?
B1 N4 C30 C29 175.7(3) . . . . ?
B1 N4 C30 C31 -4.8(6) . . . . ?
B1 B6 B7 B2 -36.8(3) . . . . ?
B1 B6 B7 B3 -100.8(3) . . . . ?
B1 B6 B7 C35 -133.4(3) . . . . ?
B1 B6 B8 B5 137.4(3) . . . . ?
B1 B6 B8 B9 38.2(3) . . . . ?
B1 B6 B8 C36 98.6(3) . . . . ?
B1 B6 C35 B3 4.7(4) . . . . ?
B1 B6 C35 B4 -65.8(4) . . . . ?
B1 B6 C35 B5 -102.2(3) . . . . ?
B1 B6 C35 B7 40.7(2) . . . . ?
B1 B7 C35 B3 103.1(3) . . . . ?
B1 B7 C35 B4 66.2(4) . . . . ?
B1 B7 C35 B5 -4.6(4) . . . . ?
B1 B7 C35 B6 -40.6(3) . . . . ?
B1 B8 B9 B2 36.8(3) . . . . ?
B1 B8 B9 B10 101.0(3) . . . . ?
B1 B8 B9 C36 133.7(3) . . . . ?
B1 B8 C36 B4 65.0(3) . . . . ?
B1 B8 C36 B5 101.6(3) . . . . ?
B1 B8 C36 B9 -40.3(2) . . . . ?
B1 B8 C36 B10 -5.0(4) . . . . ?
B1 B9 B10 B2 -36.3(3) . . . . ?
B1 B9 B10 B3 1.3(4) . . . . ?
B1 B9 B10 B4 64.3(4) . . . . ?
B1 B9 B10 C36 96.8(3) . . . . ?
B1 B9 C36 B4 -67.1(4) . . . . ?
B1 B9 C36 B5 3.7(4) . . . . ?
B1 B9 C36 B8 40.6(3) . . . . ?
B1 B9 C36 B10 -103.3(3) . . . . ?
B2 B1 N4 C27 -2.7(4) . . . . ?
B2 B1 N4 C30 -179.0(3) . . . . ?
B2 B1 B6 B5 -63.1(4) . . . . ?
B2 B1 B6 B7 36.7(3) . . . . ?
B2 B1 B6 B8 -100.9(3) . . . . ?
B2 B1 B6 C35 -2.5(4) . . . . ?
B2 B1 B7 B3 -36.6(3) . . . . ?
B2 B1 B7 B6 -138.7(3) . . . . ?
B2 B1 B7 C35 -98.5(3) . . . . ?
B2 B1 B8 B5 62.9(3) . . . . ?
B2 B1 B8 B6 100.5(3) . . . . ?
B2 B1 B8 B9 -36.8(3) . . . . ?
B2 B1 B8 C36 2.5(3) . . . . ?
B2 B1 B9 B8 138.9(3) . . . . ?
B2 B1 B9 B10 36.5(3) . . . . ?
B2 B1 B9 C36 98.9(3) . . . . ?
B2 B3 B4 B5 -63.7(3) . . . . ?
B2 B3 B4 B10 38.1(3) . . . . ?
B2 B3 B4 C35 -95.8(3) . . . . ?
B2 B3 B4 C36 -2.5(4) . . . . ?
B2 B3 B7 B1 36.3(3) . . . . ?
B2 B3 B7 B6 100.1(3) . . . . ?
B2 B3 B7 C35 132.8(3) . . . . ?
B2 B3 B10 B4 -136.9(3) . . . . ?
B2 B3 B10 B9 -37.7(3) . . . . ?
B2 B3 B10 C36 -97.9(3) . . . . ?
B2 B3 C35 B4 101.4(3) . . . . ?
B2 B3 C35 B5 65.1(3) . . . . ?
B2 B3 C35 B6 -4.9(4) . . . . ?
B2 B3 C35 B7 -40.9(2) . . . . ?
B2 N3 C25 C20 177.8(3) . . . . ?
B2 N3 C25 C24 -2.1(6) . . . . ?
B2 N3 C26 C19 -178.0(3) . . . . ?
B2 N3 C26 C27 2.1(5) . . . . ?
B2 B7 C35 B3 41.2(3) . . . . ?
B2 B7 C35 B4 4.3(4) . . . . ?
B2 B7 C35 B5 -66.5(4) . . . . ?
B2 B7 C35 B6 -102.5(3) . . . . ?
B2 B9 B10 B3 37.6(3) . . . . ?
B2 B9 B10 B4 100.5(3) . . . . ?
B2 B9 B10 C36 133.0(3) . . . . ?
B2 B9 C36 B4 -4.9(4) . . . . ?
B2 B9 C36 B5 65.9(4) . . . . ?
B2 B9 C36 B8 102.8(3) . . . . ?
B2 B9 C36 B10 -41.1(3) . . . . ?
B2 B10 C36 B4 -101.8(3) . . . . ?
B2 B10 C36 B5 -64.9(3) . . . . ?
B2 B10 C36 B8 5.2(4) . . . . ?
B2 B10 C36 B9 40.7(2) . . . . ?
B3 B2 N3 C25 41.7(5) . . . . ?
B3 B2 N3 C26 -140.8(3) . . . . ?
B3 B2 B7 B1 -139.4(3) . . . . ?
B3 B2 B7 B6 -102.5(3) . . . . ?
B3 B2 B7 C35 -40.6(3) . . . . ?
B3 B2 B9 B1 101.9(3) . . . . ?
B3 B2 B9 B8 64.9(3) . . . . ?
B3 B2 B9 B10 -37.7(3) . . . . ?
B3 B2 B9 C36 3.0(4) . . . . ?
B3 B2 B10 B4 38.2(3) . . . . ?
B3 B2 B10 B9 137.8(3) . . . . ?
B3 B2 B10 C36 98.3(3) . . . . ?
B3 B4 B5 B6 0.7(4) . . . . ?
B3 B4 B5 B8 65.3(4) . . . . ?
B3 B4 B5 C35 -32.5(3) . . . . ?
B3 B4 B5 C36 98.2(3) . . . . ?
B3 B4 B10 B2 -38.2(3) . . . . ?
B3 B4 B10 B9 -101.3(3) . . . . ?
B3 B4 B10 C36 -133.8(3) . . . . ?
B3 B4 C35 B5 143.5(3) . . . . ?
B3 B4 C35 B6 107.5(3) . . . . ?
B3 B4 C35 B7 36.9(3) . . . . ?
B3 B4 C36 B5 -101.7(3) . . . . ?
B3 B4 C36 B8 -65.5(4) . . . . ?
B3 B4 C36 B9 4.7(4) . . . . ?
B3 B4 C36 B10 41.1(3) . . . . ?
B3 B7 C35 B4 -36.9(3) . . . . ?
B3 B7 C35 B5 -107.7(3) . . . . ?
B3 B7 C35 B6 -143.7(3) . . . . ?
B3 B10 C36 B4 -40.0(3) . . . . ?
B3 B10 C36 B5 -3.1(4) . . . . ?
B3 B10 C36 B8 67.0(3) . . . . ?
B3 B10 C36 B9 102.5(3) . . . . ?
N3 B2 B3 B4 -154.3(3) . . . . ?
N3 B2 B3 B7 105.6(4) . . . . ?
N3 B2 B3 B10 -116.5(4) . . . . ?
N3 B2 B3 C35 145.3(3) . . . . ?
N3 B2 B7 B1 102.4(4) . . . . ?
N3 B2 B7 B3 -118.2(4) . . . . ?
N3 B2 B7 B6 139.3(3) . . . . ?
N3 B2 B7 C35 -158.8(3) . . . . ?
N3 B2 B9 B1 -101.9(4) . . . . ?
N3 B2 B9 B8 -138.9(3) . . . . ?
N3 B2 B9 B10 118.4(4) . . . . ?
N3 B2 B9 C36 159.1(3) . . . . ?
N3 B2 B10 B3 116.0(4) . . . . ?
N3 B2 B10 B4 154.2(4) . . . . ?
N3 B2 B10 B9 -106.2(4) . . . . ?
N3 B2 B10 C36 -145.8(3) . . . . ?
N3 C26 C27 N4 -4.7(5) . . . . ?
N3 C26 C27 C28 177.0(4) . . . . ?
B4 B3 B7 B1 -63.6(3) . . . . ?
B4 B3 B7 B2 -99.9(3) . . . . ?
B4 B3 B7 B6 0.2(4) . . . . ?
B4 B3 B7 C35 32.9(2) . . . . ?
B4 B3 B10 B2 136.9(3) . . . . ?
B4 B3 B10 B9 99.2(3) . . . . ?
B4 B3 B10 C36 39.0(3) . . . . ?
B4 B3 C35 B5 -36.3(3) . . . . ?
B4 B3 C35 B6 -106.3(3) . . . . ?
B4 B3 C35 B7 -142.3(3) . . . . ?
B4 B5 B6 B1 63.0(4) . . . . ?
B4 B5 B6 B7 -0.6(4) . . . . ?
B4 B5 B6 B8 101.0(3) . . . . ?
B4 B5 B6 C35 -32.8(3) . . . . ?
B4 B5 B8 B1 -63.9(4) . . . . ?
B4 B5 B8 B6 -101.7(3) . . . . ?
B4 B5 B8 B9 -0.7(4) . . . . ?
B4 B5 B8 C36 32.4(3) . . . . ?
B4 B5 C35 B3 36.1(3) . . . . ?
B4 B5 C35 B6 143.0(3) . . . . ?
B4 B5 C35 B7 106.6(3) . . . . ?
B4 B5 C36 B8 -143.2(3) . . . . ?
B4 B5 C36 B9 -106.2(4) . . . . ?
B4 B5 C36 B10 -36.4(3) . . . . ?
B4 B10 C36 B5 36.9(3) . . . . ?
B4 B10 C36 B8 107.0(3) . . . . ?
B4 B10 C36 B9 142.5(3) . . . . ?
N4 B1 B2 B3 148.1(3) . . . . ?
N4 B1 B2 N3 0.3(4) . . . . ?
N4 B1 B2 B7 111.8(3) . . . . ?
N4 B1 B2 B9 -111.8(3) . . . . ?
N4 B1 B2 B10 -147.9(3) . . . . ?
N4 B1 B6 B5 154.4(4) . . . . ?
N4 B1 B6 B7 -105.8(4) . . . . ?
N4 B1 B6 B8 116.6(4) . . . . ?
N4 B1 B6 C35 -145.0(3) . . . . ?
N4 B1 B7 B2 -102.0(4) . . . . ?
N4 B1 B7 B3 -138.6(3) . . . . ?
N4 B1 B7 B6 119.3(4) . . . . ?
N4 B1 B7 C35 159.5(3) . . . . ?
N4 B1 B8 B5 -154.5(3) . . . . ?
N4 B1 B8 B6 -116.9(4) . . . . ?
N4 B1 B8 B9 105.9(4) . . . . ?
N4 B1 B8 C36 145.1(3) . . . . ?
N4 B1 B9 B2 102.1(4) . . . . ?
N4 B1 B9 B8 -119.0(4) . . . . ?
N4 B1 B9 B10 138.5(3) . . . . ?
N4 B1 B9 C36 -159.0(3) . . . . ?
N4 C27 C28 C29 0.1(4) . . . . ?
N4 C30 C31 C32 179.5(3) . . . . ?
B5 B4 B10 B2 62.7(4) . . . . ?
B5 B4 B10 B3 100.9(3) . . . . ?
B5 B4 B10 B9 -0.4(4) . . . . ?
B5 B4 B10 C36 -32.9(3) . . . . ?
B5 B4 C35 B3 -143.5(3) . . . . ?
B5 B4 C35 B6 -36.0(3) . . . . ?
B5 B4 C35 B7 -106.5(3) . . . . ?
B5 B4 C36 B8 36.2(3) . . . . ?
B5 B4 C36 B9 106.4(3) . . . . ?
B5 B4 C36 B10 142.7(3) . . . . ?
B5 B6 B7 B1 101.0(3) . . . . ?
B5 B6 B7 B2 64.2(3) . . . . ?
B5 B6 B7 B3 0.2(3) . . . . ?
B5 B6 B7 C35 -32.4(2) . . . . ?
B5 B6 B8 B1 -137.4(3) . . . . ?
B5 B6 B8 B9 -99.2(3) . . . . ?
B5 B6 B8 C36 -38.8(3) . . . . ?
B5 B6 C35 B3 107.0(3) . . . . ?
B5 B6 C35 B4 36.4(3) . . . . ?
B5 B6 C35 B7 142.9(3) . . . . ?
B5 B8 B9 B1 -100.6(3) . . . . ?
B5 B8 B9 B2 -63.8(4) . . . . ?
B5 B8 B9 B10 0.4(4) . . . . ?
B5 B8 B9 C36 33.1(3) . . . . ?
B5 B8 C36 B4 -36.6(3) . . . . ?
B5 B8 C36 B9 -141.9(3) . . . . ?
B5 B8 C36 B10 -106.6(3) . . . . ?
B6 B1 B2 B3 -0.3(4) . . . . ?
B6 B1 B2 N3 -148.2(3) . . . . ?
B6 B1 B2 B7 -36.6(3) . . . . ?
B6 B1 B2 B9 99.8(3) . . . . ?
B6 B1 B2 B10 63.7(3) . . . . ?
B6 B1 N4 C27 137.9(4) . . . . ?
B6 B1 N4 C30 -38.4(5) . . . . ?
B6 B1 B7 B2 138.7(3) . . . . ?
B6 B1 B7 B3 102.2(3) . . . . ?
B6 B1 B7 C35 40.2(3) . . . . ?
B6 B1 B8 B5 -37.5(3) . . . . ?
B6 B1 B8 B9 -137.2(3) . . . . ?
B6 B1 B8 C36 -98.0(3) . . . . ?
B6 B1 B9 B2 -101.0(3) . . . . ?
B6 B1 B9 B8 37.9(3) . . . . ?
B6 B1 B9 B10 -64.6(4) . . . . ?
B6 B1 B9 C36 -2.1(4) . . . . ?
B6 B5 B8 B1 37.9(3) . . . . ?
B6 B5 B8 B9 101.1(3) . . . . ?
B6 B5 B8 C36 134.1(3) . . . . ?
B6 B5 C35 B3 -107.0(3) . . . . ?
B6 B5 C35 B4 -143.0(3) . . . . ?
B6 B5 C35 B7 -36.4(3) . . . . ?
B6 B5 C36 B4 102.5(3) . . . . ?
B6 B5 C36 B8 -40.7(3) . . . . ?
B6 B5 C36 B9 -3.7(5) . . . . ?
B6 B5 C36 B10 66.2(4) . . . . ?
B6 B7 C35 B3 143.7(3) . . . . ?
B6 B7 C35 B4 106.8(3) . . . . ?
B6 B7 C35 B5 36.0(3) . . . . ?
B6 B8 B9 B1 -38.2(3) . . . . ?
B6 B8 B9 B2 -1.3(4) . . . . ?
B6 B8 B9 B10 62.9(4) . . . . ?
B6 B8 B9 C36 95.5(3) . . . . ?
B6 B8 C36 B4 2.9(4) . . . . ?
B6 B8 C36 B5 39.5(3) . . . . ?
B6 B8 C36 B9 -102.4(3) . . . . ?
B6 B8 C36 B10 -67.1(3) . . . . ?
B7 B1 B2 B3 36.3(3) . . . . ?
B7 B1 B2 N3 -111.5(3) . . . . ?
B7 B1 B2 B9 136.4(3) . . . . ?
B7 B1 B2 B10 100.3(3) . . . . ?
B7 B1 N4 C27 64.9(4) . . . . ?
B7 B1 N4 C30 -111.4(4) . . . . ?
B7 B1 B6 B5 -99.8(3) . . . . ?
B7 B1 B6 B8 -137.6(3) . . . . ?
B7 B1 B6 C35 -39.2(2) . . . . ?
B7 B1 B8 B5 -0.1(4) . . . . ?
B7 B1 B8 B6 37.5(3) . . . . ?
B7 B1 B8 B9 -99.8(3) . . . . ?
B7 B1 B8 C36 -60.5(3) . . . . ?
B7 B1 B9 B2 -38.5(2) . . . . ?
B7 B1 B9 B8 100.4(3) . . . . ?
B7 B1 B9 B10 -2.0(4) . . . . ?
B7 B1 B9 C36 60.4(3) . . . . ?
B7 B2 B3 B4 100.1(3) . . . . ?
B7 B2 B3 B10 137.9(3) . . . . ?
B7 B2 B3 C35 39.7(2) . . . . ?
B7 B2 N3 C25 114.1(4) . . . . ?
B7 B2 N3 C26 -68.4(4) . . . . ?
B7 B2 B9 B1 39.1(2) . . . . ?
B7 B2 B9 B8 2.0(4) . . . . ?
B7 B2 B9 B10 -100.6(3) . . . . ?
B7 B2 B9 C36 -59.9(3) . . . . ?
B7 B2 B10 B3 -37.4(3) . . . . ?
B7 B2 B10 B4 0.8(4) . . . . ?
B7 B2 B10 B9 100.4(3) . . . . ?
B7 B2 B10 C36 60.9(3) . . . . ?
B7 B3 B4 B5 -0.6(4) . . . . ?
B7 B3 B4 B10 101.2(3) . . . . ?
B7 B3 B4 C35 -32.8(2) . . . . ?
B7 B3 B4 C36 60.6(3) . . . . ?
B7 B3 B10 B2 37.7(3) . . . . ?
B7 B3 B10 B4 -99.2(3) . . . . ?
B7 B3 B10 B9 0.0(4) . . . . ?
B7 B3 B10 C36 -60.3(3) . . . . ?
B7 B3 C35 B4 142.3(3) . . . . ?
B7 B3 C35 B5 106.0(3) . . . . ?
B7 B3 C35 B6 36.0(3) . . . . ?
B7 B6 B8 B1 -38.1(3) . . . . ?
B7 B6 B8 B5 99.3(3) . . . . ?
B7 B6 B8 B9 0.1(4) . . . . ?
B7 B6 B8 C36 60.5(3) . . . . ?
B7 B6 C35 B3 -35.9(3) . . . . ?
B7 B6 C35 B4 -106.4(3) . . . . ?
B7 B6 C35 B5 -142.9(3) . . . . ?
B8 B1 B2 B3 -63.5(3) . . . . ?
B8 B1 B2 N3 148.6(3) . . . . ?
B8 B1 B2 B7 -99.8(3) . . . . ?
B8 B1 B2 B9 36.6(2) . . . . ?
B8 B1 B2 B10 0.5(3) . . . . ?
B8 B1 N4 C27 -143.5(3) . . . . ?
B8 B1 N4 C30 40.2(5) . . . . ?
B8 B1 B6 B5 37.8(3) . . . . ?
B8 B1 B6 B7 137.6(3) . . . . ?
B8 B1 B6 C35 98.4(3) . . . . ?
B8 B1 B7 B2 101.2(3) . . . . ?
B8 B1 B7 B3 64.6(3) . . . . ?
B8 B1 B7 B6 -37.6(3) . . . . ?
B8 B1 B7 C35 2.7(4) . . . . ?
B8 B1 B9 B2 -138.9(3) . . . . ?
B8 B1 B9 B10 -102.5(3) . . . . ?
B8 B1 B9 C36 -40.0(3) . . . . ?
B8 B5 B6 B1 -37.9(3) . . . . ?
B8 B5 B6 B7 -101.6(3) . . . . ?
B8 B5 B6 C35 -133.7(3) . . . . ?
B8 B5 C35 B3 -66.0(4) . . . . ?
B8 B5 C35 B4 -102.1(3) . . . . ?
B8 B5 C35 B6 41.0(3) . . . . ?
B8 B5 C35 B7 4.6(4) . . . . ?
B8 B5 C36 B4 143.2(3) . . . . ?
B8 B5 C36 B9 37.0(3) . . . . ?
B8 B5 C36 B10 106.8(3) . . . . ?
B8 B6 B7 B1 37.9(3) . . . . ?
B8 B6 B7 B2 1.2(4) . . . . ?
B8 B6 B7 B3 -62.8(3) . . . . ?
B8 B6 B7 C35 -95.5(3) . . . . ?
B8 B6 C35 B3 66.9(4) . . . . ?
B8 B6 C35 B4 -3.6(4) . . . . ?
B8 B6 C35 B5 -40.1(3) . . . . ?
B8 B6 C35 B7 102.8(3) . . . . ?
B8 B9 B10 B2 -100.6(3) . . . . ?
B8 B9 B10 B3 -63.0(4) . . . . ?
B8 B9 B10 B4 0.0(4) . . . . ?
B8 B9 B10 C36 32.5(3) . . . . ?
B8 B9 C36 B4 -107.7(3) . . . . ?
B8 B9 C36 B5 -36.9(3) . . . . ?
B8 B9 C36 B10 -143.9(3) . . . . ?
B9 B1 B2 B3 -100.1(3) . . . . ?
B9 B1 B2 N3 112.1(3) . . . . ?
B9 B1 B2 B7 -136.4(3) . . . . ?
B9 B1 B2 B10 -36.1(2) . . . . ?
B9 B1 N4 C27 -70.6(4) . . . . ?
B9 B1 N4 C30 113.1(4) . . . . ?
B9 B1 B6 B5 0.1(4) . . . . ?
B9 B1 B6 B7 99.9(3) . . . . ?
B9 B1 B6 B8 -37.7(3) . . . . ?
B9 B1 B6 C35 60.7(3) . . . . ?
B9 B1 B7 B2 38.6(3) . . . . ?
B9 B1 B7 B3 2.0(4) . . . . ?
B9 B1 B7 B6 -100.2(3) . . . . ?
B9 B1 B7 C35 -59.9(3) . . . . ?
B9 B1 B8 B5 99.7(3) . . . . ?
B9 B1 B8 B6 137.2(3) . . . . ?
B9 B1 B8 C36 39.2(2) . . . . ?
B9 B2 B3 B4 -0.3(4) . . . . ?
B9 B2 B3 B7 -100.4(3) . . . . ?
B9 B2 B3 B10 37.4(3) . . . . ?
B9 B2 B3 C35 -60.8(3) . . . . ?
B9 B2 N3 C25 -109.4(4) . . . . ?
B9 B2 N3 C26 68.1(4) . . . . ?
B9 B2 B7 B1 -38.9(3) . . . . ?
B9 B2 B7 B3 100.6(3) . . . . ?
B9 B2 B7 B6 -2.0(4) . . . . ?
B9 B2 B7 C35 59.9(3) . . . . ?
B9 B2 B10 B3 -137.8(3) . . . . ?
B9 B2 B10 B4 -99.6(3) . . . . ?
B9 B2 B10 C36 -39.6(2) . . . . ?
B9 B8 C36 B4 105.3(3) . . . . ?
B9 B8 C36 B5 141.9(3) . . . . ?
B9 B8 C36 B10 35.4(3) . . . . ?
B9 B10 C36 B4 -142.5(3) . . . . ?
B9 B10 C36 B5 -105.6(3) . . . . ?
B9 B10 C36 B8 -35.5(3) . . . . ?
B10 B2 B3 B4 -37.8(3) . . . . ?
B10 B2 B3 B7 -137.9(3) . . . . ?
B10 B2 B3 C35 -98.2(3) . . . . ?
B10 B2 N3 C25 -36.5(5) . . . . ?
B10 B2 N3 C26 140.9(3) . . . . ?
B10 B2 B7 B1 -101.7(3) . . . . ?
B10 B2 B7 B3 37.7(3) . . . . ?
B10 B2 B7 B6 -64.8(3) . . . . ?
B10 B2 B7 C35 -2.9(4) . . . . ?
B10 B2 B9 B1 139.7(3) . . . . ?
B10 B2 B9 B8 102.7(3) . . . . ?
B10 B2 B9 C36 40.7(3) . . . . ?
B10 B3 B4 B5 -101.8(3) . . . . ?
B10 B3 B4 C35 -133.9(3) . . . . ?
B10 B3 B4 C36 -40.6(3) . . . . ?
B10 B3 B7 B1 -1.3(4) . . . . ?
B10 B3 B7 B2 -37.6(3) . . . . ?
B10 B3 B7 B6 62.6(3) . . . . ?
B10 B3 B7 C35 95.2(3) . . . . ?
B10 B3 C35 B4 39.6(3) . . . . ?
B10 B3 C35 B5 3.3(4) . . . . ?
B10 B3 C35 B6 -66.7(3) . . . . ?
B10 B3 C35 B7 -102.7(3) . . . . ?
B10 B4 B5 B6 -63.8(4) . . . . ?
B10 B4 B5 B8 0.7(4) . . . . ?
B10 B4 B5 C35 -97.1(3) . . . . ?
B10 B4 B5 C36 33.6(3) . . . . ?
B10 B4 C35 B3 -40.8(3) . . . . ?
B10 B4 C35 B5 102.7(3) . . . . ?
B10 B4 C35 B6 66.7(4) . . . . ?
B10 B4 C35 B7 -3.8(4) . . . . ?
B10 B4 C36 B5 -142.7(3) . . . . ?
B10 B4 C36 B8 -106.5(3) . . . . ?
B10 B4 C36 B9 -36.3(3) . . . . ?
B10 B9 C36 B4 36.2(3) . . . . ?
B10 B9 C36 B5 107.0(3) . . . . ?
B10 B9 C36 B8 143.9(3) . . . . ?
C19 C20 C21 C22 -179.8(4) . . . . ?
C19 C20 C25 N3 0.0(4) . . . . ?
C19 C20 C25 C24 179.9(3) . . . . ?
C19 C26 C27 N4 175.4(3) . . . . ?
C19 C26 C27 C28 -2.9(6) . . . . ?
C20 C19 C26 N3 0.1(4) . . . . ?
C20 C19 C26 C27 180.0(3) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C21 C20 C25 N3 179.8(3) . . . . ?
C21 C20 C25 C24 -0.3(5) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C23 C24 C25 N3 -180.0(3) . . . . ?
C23 C24 C25 C20 0.1(5) . . . . ?
C25 N3 C26 C19 -0.1(4) . . . . ?
C25 N3 C26 C27 -180.0(3) . . . . ?
C25 C20 C21 C22 0.5(5) . . . . ?
C26 N3 C25 C20 0.0(3) . . . . ?
C26 N3 C25 C24 -179.9(3) . . . . ?
C26 C19 C20 C21 -179.8(4) . . . . ?
C26 C19 C20 C25 -0.1(4) . . . . ?
C26 C27 C28 C29 178.6(3) . . . . ?
C27 N4 C30 C29 -1.0(4) . . . . ?
C27 N4 C30 C31 178.4(3) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C27 C28 C29 C34 179.0(4) . . . . ?
C28 C29 C30 N4 1.1(4) . . . . ?
C28 C29 C30 C31 -178.4(3) . . . . ?
C28 C29 C34 C33 178.6(4) . . . . ?
C29 C30 C31 C32 -1.1(5) . . . . ?
C30 N4 C27 C26 -178.0(3) . . . . ?
C30 N4 C27 C28 0.6(4) . . . . ?
C30 C29 C34 C33 -1.7(6) . . . . ?
C30 C31 C32 C33 0.3(6) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C32 C33 C34 C29 1.0(6) . . . . ?
C34 C29 C30 N4 -178.7(3) . . . . ?
C34 C29 C30 C31 1.8(5) . . . . ?
C35 B3 B4 B5 32.2(3) . . . . ?
C35 B3 B4 B10 133.9(3) . . . . ?
C35 B3 B4 C36 93.4(3) . . . . ?
C35 B3 B7 B1 -96.5(3) . . . . ?
C35 B3 B7 B2 -132.8(3) . . . . ?
C35 B3 B7 B6 -32.7(2) . . . . ?
C35 B3 B10 B2 97.8(3) . . . . ?
C35 B3 B10 B4 -39.1(3) . . . . ?
C35 B3 B10 B9 60.2(3) . . . . ?
C35 B3 B10 C36 -0.1(3) . . . . ?
C35 B4 B5 B6 33.2(2) . . . . ?
C35 B4 B5 B8 97.7(3) . . . . ?
C35 B4 B5 C36 130.7(3) . . . . ?
C35 B4 B10 B2 1.7(4) . . . . ?
C35 B4 B10 B3 39.8(3) . . . . ?
C35 B4 B10 B9 -61.4(4) . . . . ?
C35 B4 B10 C36 -94.0(3) . . . . ?
C35 B4 C36 B5 -41.0(3) . . . . ?
C35 B4 C36 B8 -4.8(4) . . . . ?
C35 B4 C36 B9 65.3(4) . . . . ?
C35 B4 C36 B10 101.7(3) . . . . ?
C35 B5 B6 B1 95.8(3) . . . . ?
C35 B5 B6 B7 32.2(2) . . . . ?
C35 B5 B6 B8 133.7(3) . . . . ?
C35 B5 B8 B1 -2.5(4) . . . . ?
C35 B5 B8 B6 -40.4(3) . . . . ?
C35 B5 B8 B9 60.7(4) . . . . ?
C35 B5 B8 C36 93.8(3) . . . . ?
C35 B5 C36 B4 41.2(3) . . . . ?
C35 B5 C36 B8 -102.0(3) . . . . ?
C35 B5 C36 B9 -65.0(4) . . . . ?
C35 B5 C36 B10 4.9(4) . . . . ?
C35 B6 B7 B1 133.4(3) . . . . ?
C35 B6 B7 B2 96.6(3) . . . . ?
C35 B6 B7 B3 32.6(2) . . . . ?
C35 B6 B8 B1 -98.1(3) . . . . ?
C35 B6 B8 B5 39.3(3) . . . . ?
C35 B6 B8 B9 -59.9(3) . . . . ?
C35 B6 B8 C36 0.4(3) . . . . ?
C36 B4 B5 B6 -97.4(3) . . . . ?
C36 B4 B5 B8 -32.9(3) . . . . ?
C36 B4 B5 C35 -130.7(3) . . . . ?
C36 B4 B10 B2 95.6(3) . . . . ?
C36 B4 B10 B3 133.8(3) . . . . ?
C36 B4 B10 B9 32.5(3) . . . . ?
C36 B4 C35 B3 -102.4(3) . . . . ?
C36 B4 C35 B5 41.1(3) . . . . ?
C36 B4 C35 B6 5.1(4) . . . . ?
C36 B4 C35 B7 -65.4(4) . . . . ?
C36 B5 B6 B1 2.0(4) . . . . ?
C36 B5 B6 B7 -61.6(4) . . . . ?
C36 B5 B6 B8 40.0(3) . . . . ?
C36 B5 B6 C35 -93.8(3) . . . . ?
C36 B5 B8 B1 -96.3(3) . . . . ?
C36 B5 B8 B6 -134.1(3) . . . . ?
C36 B5 B8 B9 -33.1(3) . . . . ?
C36 B5 C35 B3 -4.9(4) . . . . ?
C36 B5 C35 B4 -41.0(2) . . . . ?
C36 B5 C35 B6 102.0(3) . . . . ?
C36 B5 C35 B7 65.6(4) . . . . ?
C36 B8 B9 B1 -133.7(3) . . . . ?
C36 B8 B9 B2 -96.9(3) . . . . ?
C36 B8 B9 B10 -32.6(3) . . . . ?
C36 B9 B10 B2 -133.0(3) . . . . ?
C36 B9 B10 B3 -95.5(3) . . . . ?
C36 B9 B10 B4 -32.5(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_20230925_zm_hdlg_zmj_62_0m
_database_code_depnum_ccdc_archive 'CCDC 2323397'
loop_
_audit_author_name
_audit_author_address
'xuebing leng'
;shanghai institute of organic chemistry
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-09-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        123
_chemical_formula_moiety         'C13 H18 B10 N2 O3'
_chemical_formula_sum            'C13 H18 B10 N2 O3'
_chemical_formula_weight         358.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2904(15)
_cell_length_b                   10.4019(16)
_cell_length_c                   11.1933(18)
_cell_angle_alpha                80.240(8)
_cell_angle_beta                 66.662(7)
_cell_angle_gamma                67.274(7)
_cell_volume                     915.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6695
_cell_measurement_temperature    302.00
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      4.30
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1226 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.7148.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10720
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.237
_diffrn_reflns_theta_min         4.302
_diffrn_ambient_temperature      302.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2992
_reflns_number_total             3294
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0086(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0890P)²+0.1684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1426
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4A), C5(H5), C9(H9), C10(H10A), C11(H11)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
2.c Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5A), B6(H6), B7(H7), B10(H10), C12(H12),
 C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.8501(2) 0.20820(19) 0.42286(17) 0.0388(4) Uani 1 1 d . . . . .
H1 H 0.851037 0.164569 0.519319 0.047 Uiso 1 1 calc R U . . .
N1 N 0.55716(14) 0.26198(12) 0.19711(11) 0.0312(3) Uani 1 1 d . . . . .
O1 O 0.26933(16) 0.60010(12) 0.15144(11) 0.0503(3) Uani 1 1 d . . . . .
C1 C 0.1612(3) 0.7343(2) 0.2088(2) 0.0708(7) Uani 1 1 d . . . . .
H1A H 0.109768 0.792630 0.149904 0.106 Uiso 1 1 calc R U . . .
H1B H 0.225957 0.777035 0.225794 0.106 Uiso 1 1 calc R U . . .
H1C H 0.075973 0.722492 0.288935 0.106 Uiso 1 1 calc R U . . .
B2 B 1.0005(2) 0.12142(19) 0.27691(18) 0.0382(4) Uani 1 1 d . . . . .
H2 H 1.100737 0.020582 0.276202 0.046 Uiso 1 1 calc R U . . .
O2 O 0.32099(17) 0.52296(15) 0.33464(11) 0.0589(4) Uani 1 1 d . . . . .
C2 C 0.34127(18) 0.50370(17) 0.22549(14) 0.0361(3) Uani 1 1 d . . . . .
N2 N 0.73093(15) 0.01591(13) 0.36473(11) 0.0352(3) Uani 1 1 d . . . . .
C3 C 0.43811(17) 0.37055(16) 0.15828(13) 0.0332(3) Uani 1 1 d . . . . .
B3 B 0.9017(2) 0.16481(17) 0.16141(15) 0.0319(4) Uani 1 1 d . . . . .
H3 H 0.939428 0.091231 0.085396 0.038 Uiso 1 1 calc R U . . .
O3 O 0.71089(16) -0.09130(13) 0.08356(12) 0.0515(3) Uani 1 1 d . . . . .
B4 B 0.8457(2) 0.34608(18) 0.12761(16) 0.0348(4) Uani 1 1 d . . . . .
H4 H 0.846734 0.389419 0.030669 0.042 Uiso 1 1 calc R U . . .
C4 C 0.40129(19) 0.32233(17) 0.07134(15) 0.0403(4) Uani 1 1 d . . . . .
H4A H 0.327386 0.374929 0.029694 0.048 Uiso 1 1 calc R U . . .
C5 C 0.4945(2) 0.18030(17) 0.05658(15) 0.0417(4) Uani 1 1 d . . . . .
H5 H 0.493168 0.121002 0.003808 0.050 Uiso 1 1 calc R U . . .
B5 B 0.9090(2) 0.41529(19) 0.22361(17) 0.0381(4) Uani 1 1 d . . . . .
H5A H 0.950217 0.505416 0.190184 0.046 Uiso 1 1 calc R U . . .
B6 B 0.6962(2) 0.43440(17) 0.27269(16) 0.0353(4) Uani 1 1 d . . . . .
H6 H 0.599084 0.536759 0.271678 0.042 Uiso 1 1 calc R U . . .
C6 C 0.58911(17) 0.14318(16) 0.13405(14) 0.0334(3) Uani 1 1 d . . . . .
C7 C 0.67920(17) -0.00422(16) 0.16111(14) 0.0354(4) Uani 1 1 d . . . . .
B7 B 0.6582(2) 0.30647(18) 0.39765(15) 0.0343(4) Uani 1 1 d . . . . .
H7 H 0.536067 0.326825 0.477885 0.041 Uiso 1 1 calc R U . . .
B8 B 0.7849(2) 0.13847(17) 0.32722(15) 0.0316(4) Uani 1 1 d . . . . .
C8 C 0.70594(17) -0.05397(15) 0.28382(15) 0.0349(3) Uani 1 1 d . . . . .
B9 B 0.68764(19) 0.27715(16) 0.23616(14) 0.0300(3) Uani 1 1 d . . . . .
C9 C 0.6924(2) -0.17773(17) 0.34562(18) 0.0459(4) Uani 1 1 d . . . . .
H9 H 0.675617 -0.245092 0.313011 0.055 Uiso 1 1 calc R U . . .
B10 B 1.0039(2) 0.2765(2) 0.31619(18) 0.0406(4) Uani 1 1 d . . . . .
H10 H 1.105639 0.277284 0.342724 0.049 Uiso 1 1 calc R U . . .
C10 C 0.7082(2) -0.18413(19) 0.46504(18) 0.0508(4) Uani 1 1 d . . . . .
H10A H 0.702749 -0.255636 0.527139 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7334(2) -0.06552(18) 0.47415(16) 0.0444(4) Uani 1 1 d . . . . .
H11 H 0.749756 -0.043610 0.543891 0.053 Uiso 1 1 calc R U . . .
C12 C 1.02018(18) 0.25255(16) 0.16544(14) 0.0365(4) Uani 1 1 d . . . . .
H12 H 1.143218 0.235301 0.086950 0.044 Uiso 1 1 calc R U . . .
C13 C 0.79895(19) 0.38071(16) 0.37973(14) 0.0372(4) Uani 1 1 d . . . . .
H13 H 0.764452 0.454715 0.454451 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 H1 1.1000 . ?
B1 B2 1.776(3) . ?
B1 B7 1.788(2) . ?
B1 B8 1.777(2) . ?
B1 B10 1.766(3) . ?
B1 C13 1.705(2) . ?
N1 C3 1.3917(19) . ?
N1 C6 1.3999(18) . ?
N1 B9 1.5088(19) . ?
O1 C1 1.442(2) . ?
O1 C2 1.3336(19) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
B2 H2 1.1000 . ?
B2 B3 1.772(2) . ?
B2 B8 1.796(2) . ?
B2 B10 1.757(2) . ?
B2 C12 1.699(2) . ?
O2 C2 1.1999(19) . ?
C2 C3 1.466(2) . ?
N2 B8 1.483(2) . ?
N2 C8 1.3866(19) . ?
N2 C11 1.369(2) . ?
C3 C4 1.370(2) . ?
B3 H3 1.1000 . ?
B3 B4 1.768(2) . ?
B3 B8 1.777(2) . ?
B3 B9 1.800(2) . ?
B3 C12 1.696(2) . ?
O3 C7 1.2325(18) . ?
B4 H4 1.1000 . ?
B4 B5 1.764(2) . ?
B4 B6 1.773(2) . ?
B4 B9 1.803(2) . ?
B4 C12 1.714(2) . ?
C4 H4A 0.9300 . ?
C4 C5 1.393(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(2) . ?
B5 H5A 1.1000 . ?
B5 B6 1.767(2) . ?
B5 B10 1.780(3) . ?
B5 C12 1.687(2) . ?
B5 C13 1.698(2) . ?
B6 H6 1.1000 . ?
B6 B7 1.787(2) . ?
B6 B9 1.790(2) . ?
B6 C13 1.710(2) . ?
C6 C7 1.482(2) . ?
C7 C8 1.465(2) . ?
B7 H7 1.1000 . ?
B7 B8 1.790(2) . ?
B7 B9 1.779(2) . ?
B7 C13 1.693(2) . ?
B8 B9 1.778(2) . ?
C8 C9 1.380(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(3) . ?
B10 H10 1.1000 . ?
B10 C12 1.686(2) . ?
B10 C13 1.703(2) . ?
C10 H10A 0.9300 . ?
C10 C11 1.368(2) . ?
C11 H11 0.9300 . ?
C12 H12 1.1000 . ?
C13 H13 1.1000 . ?

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
B2 B1 H1 122.1 . . ?
B2 B1 B7 108.77(11) . . ?
B2 B1 B8 60.75(9) . . ?
B7 B1 H1 121.3 . . ?
B8 B1 H1 122.2 . . ?
B8 B1 B7 60.28(9) . . ?
B10 B1 H1 121.6 . . ?
B10 B1 B2 59.50(10) . . ?
B10 B1 B7 107.85(12) . . ?
B10 B1 B8 108.04(12) . . ?
C13 B1 H1 125.5 . . ?
C13 B1 B2 104.22(12) . . ?
C13 B1 B7 57.93(9) . . ?
C13 B1 B8 103.99(11) . . ?
C13 B1 B10 58.75(10) . . ?
C3 N1 C6 106.26(11) . . ?
C3 N1 B9 125.49(12) . . ?
C6 N1 B9 121.46(12) . . ?
C2 O1 C1 116.63(14) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
B1 B2 H2 122.7 . . ?
B1 B2 B8 59.65(9) . . ?
B3 B2 B1 107.35(12) . . ?
B3 B2 H2 121.9 . . ?
B3 B2 B8 59.76(9) . . ?
B8 B2 H2 122.7 . . ?
B10 B2 B1 59.97(10) . . ?
B10 B2 H2 121.7 . . ?
B10 B2 B3 107.42(12) . . ?
B10 B2 B8 107.54(12) . . ?
C12 B2 B1 104.19(12) . . ?
C12 B2 H2 125.1 . . ?
C12 B2 B3 58.45(9) . . ?
C12 B2 B8 104.17(11) . . ?
C12 B2 B10 58.38(10) . . ?
O1 C2 C3 110.67(12) . . ?
O2 C2 O1 123.91(15) . . ?
O2 C2 C3 125.31(15) . . ?
C8 N2 B8 125.82(12) . . ?
C11 N2 B8 125.22(13) . . ?
C11 N2 C8 107.52(13) . . ?
N1 C3 C2 123.15(12) . . ?
C4 C3 N1 109.48(13) . . ?
C4 C3 C2 125.82(14) . . ?
B2 B3 H3 120.8 . . ?
B2 B3 B8 60.81(9) . . ?
B2 B3 B9 108.89(11) . . ?
B4 B3 B2 109.02(11) . . ?
B4 B3 H3 120.8 . . ?
B4 B3 B8 108.52(11) . . ?
B4 B3 B9 60.71(9) . . ?
B8 B3 H3 122.3 . . ?
B8 B3 B9 59.59(9) . . ?
B9 B3 H3 121.9 . . ?
C12 B3 B2 58.63(9) . . ?
C12 B3 H3 124.5 . . ?
C12 B3 B4 59.30(9) . . ?
C12 B3 B8 105.11(11) . . ?
C12 B3 B9 105.62(11) . . ?
B3 B4 H4 121.6 . . ?
B3 B4 B6 108.18(11) . . ?
B3 B4 B9 60.52(9) . . ?
B5 B4 B3 107.08(12) . . ?
B5 B4 H4 122.1 . . ?
B5 B4 B6 59.96(9) . . ?
B5 B4 B9 107.77(11) . . ?
B6 B4 H4 122.3 . . ?
B6 B4 B9 60.06(9) . . ?
B9 B4 H4 122.1 . . ?
C12 B4 B3 58.25(9) . . ?
C12 B4 H4 125.2 . . ?
C12 B4 B5 58.01(9) . . ?
C12 B4 B6 104.32(11) . . ?
C12 B4 B9 104.68(11) . . ?
C3 C4 H4A 126.2 . . ?
C3 C4 C5 107.66(14) . . ?
C5 C4 H4A 126.2 . . ?
C4 C5 H5 126.0 . . ?
C6 C5 C4 107.93(13) . . ?
C6 C5 H5 126.0 . . ?
B4 B5 H5A 121.7 . . ?
B4 B5 B6 60.28(9) . . ?
B4 B5 B10 108.39(12) . . ?
B6 B5 H5A 121.3 . . ?
B6 B5 B10 108.72(12) . . ?
B10 B5 H5A 121.2 . . ?
C12 B5 B4 59.53(9) . . ?
C12 B5 H5A 125.3 . . ?
C12 B5 B6 105.73(11) . . ?
C12 B5 B10 58.13(10) . . ?
C12 B5 C13 100.92(12) . . ?
C13 B5 B4 104.91(11) . . ?
C13 B5 H5A 125.7 . . ?
C13 B5 B6 59.11(9) . . ?
C13 B5 B10 58.58(10) . . ?
B4 B6 H6 122.2 . . ?
B4 B6 B7 108.08(11) . . ?
B4 B6 B9 60.81(9) . . ?
B5 B6 B4 59.76(9) . . ?
B5 B6 H6 121.6 . . ?
B5 B6 B7 107.37(12) . . ?
B5 B6 B9 108.21(11) . . ?
B7 B6 H6 121.9 . . ?
B7 B6 B9 59.67(9) . . ?
B9 B6 H6 122.3 . . ?
C13 B6 B4 104.00(11) . . ?
C13 B6 B5 58.44(9) . . ?
C13 B6 H6 125.7 . . ?
C13 B6 B7 57.87(9) . . ?
C13 B6 B9 103.69(11) . . ?
N1 C6 C7 127.95(13) . . ?
C5 C6 N1 108.64(13) . . ?
C5 C6 C7 122.34(13) . . ?
O3 C7 C6 117.09(14) . . ?
O3 C7 C8 118.31(14) . . ?
C8 C7 C6 123.72(12) . . ?
B1 B7 H7 121.6 . . ?
B1 B7 B8 59.55(9) . . ?
B6 B7 B1 108.05(12) . . ?
B6 B7 H7 121.4 . . ?
B6 B7 B8 107.58(11) . . ?
B8 B7 H7 123.0 . . ?
B9 B7 B1 107.87(11) . . ?
B9 B7 B6 60.24(9) . . ?
B9 B7 H7 122.2 . . ?
B9 B7 B8 59.74(9) . . ?
C13 B7 B1 58.59(10) . . ?
C13 B7 B6 58.80(9) . . ?
C13 B7 H7 124.9 . . ?
C13 B7 B8 103.93(11) . . ?
C13 B7 B9 104.85(11) . . ?
B1 B8 B2 59.60(10) . . ?
B1 B8 B3 107.04(11) . . ?
B1 B8 B7 60.17(9) . . ?
B1 B8 B9 108.45(11) . . ?
N2 B8 B1 124.96(12) . . ?
N2 B8 B2 122.03(13) . . ?
N2 B8 B3 119.33(12) . . ?
N2 B8 B7 123.48(12) . . ?
N2 B8 B9 118.89(12) . . ?
B3 B8 B2 59.43(9) . . ?
B3 B8 B7 107.62(11) . . ?
B3 B8 B9 60.83(9) . . ?
B7 B8 B2 107.77(11) . . ?
B9 B8 B2 108.77(11) . . ?
B9 B8 B7 59.84(9) . . ?
N2 C8 C7 128.12(13) . . ?
C9 C8 N2 107.73(14) . . ?
C9 C8 C7 123.83(14) . . ?
N1 B9 B3 117.86(11) . . ?
N1 B9 B4 122.93(12) . . ?
N1 B9 B6 127.58(12) . . ?
N1 B9 B7 124.60(12) . . ?
N1 B9 B8 117.99(12) . . ?
B3 B9 B4 58.77(9) . . ?
B6 B9 B3 106.06(11) . . ?
B6 B9 B4 59.13(9) . . ?
B7 B9 B3 107.10(11) . . ?
B7 B9 B4 107.08(11) . . ?
B7 B9 B6 60.09(9) . . ?
B8 B9 B3 59.58(9) . . ?
B8 B9 B4 106.96(11) . . ?
B8 B9 B6 107.99(11) . . ?
B8 B9 B7 60.42(9) . . ?
C8 C9 H9 125.9 . . ?
C8 C9 C10 108.11(14) . . ?
C10 C9 H9 125.9 . . ?
B1 B10 B5 108.00(12) . . ?
B1 B10 H10 121.7 . . ?
B2 B10 B1 60.53(10) . . ?
B2 B10 B5 108.08(12) . . ?
B2 B10 H10 121.6 . . ?
B5 B10 H10 121.6 . . ?
C12 B10 B1 105.14(11) . . ?
C12 B10 B2 59.07(9) . . ?
C12 B10 B5 58.17(10) . . ?
C12 B10 H10 125.6 . . ?
C12 B10 C13 100.74(11) . . ?
C13 B10 B1 58.86(10) . . ?
C13 B10 B2 105.09(12) . . ?
C13 B10 B5 58.31(10) . . ?
C13 B10 H10 125.6 . . ?
C9 C10 H10A 126.4 . . ?
C11 C10 C9 107.16(15) . . ?
C11 C10 H10A 126.4 . . ?
N2 C11 H11 125.3 . . ?
C10 C11 N2 109.46(15) . . ?
C10 C11 H11 125.3 . . ?
B2 C12 B4 115.20(12) . . ?
B2 C12 H12 117.3 . . ?
B3 C12 B2 62.92(9) . . ?
B3 C12 B4 62.45(9) . . ?
B3 C12 H12 118.2 . . ?
B4 C12 H12 117.6 . . ?
B5 C12 B2 115.49(12) . . ?
B5 C12 B3 114.21(12) . . ?
B5 C12 B4 62.45(10) . . ?
B5 C12 H12 117.4 . . ?
B10 C12 B2 62.55(10) . . ?
B10 C12 B3 114.50(12) . . ?
B10 C12 B4 115.36(12) . . ?
B10 C12 B5 63.70(10) . . ?
B10 C12 H12 117.3 . . ?
B1 C13 B6 115.77(11) . . ?
B1 C13 H13 117.3 . . ?
B5 C13 B1 114.87(12) . . ?
B5 C13 B6 62.45(10) . . ?
B5 C13 B10 63.11(10) . . ?
B5 C13 H13 117.7 . . ?
B6 C13 H13 117.2 . . ?
B7 C13 B1 63.48(10) . . ?
B7 C13 B5 115.22(11) . . ?
B7 C13 B6 63.33(10) . . ?
B7 C13 B10 115.48(12) . . ?
B7 C13 H13 116.9 . . ?
B10 C13 B1 62.40(10) . . ?
B10 C13 B6 115.24(11) . . ?
B10 C13 H13 117.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 B2 B3 B4 63.72(15) . . . . ?
B1 B2 B3 B8 -37.37(11) . . . . ?
B1 B2 B3 B9 -0.87(16) . . . . ?
B1 B2 B3 C12 96.29(13) . . . . ?
B1 B2 B8 N2 -114.62(15) . . . . ?
B1 B2 B8 B3 137.83(12) . . . . ?
B1 B2 B8 B7 37.47(11) . . . . ?
B1 B2 B8 B9 100.84(12) . . . . ?
B1 B2 B10 B5 -100.89(14) . . . . ?
B1 B2 B10 C12 -133.50(12) . . . . ?
B1 B2 B10 C13 -39.86(11) . . . . ?
B1 B2 C12 B3 -101.87(12) . . . . ?
B1 B2 C12 B4 -66.42(15) . . . . ?
B1 B2 C12 B5 3.59(16) . . . . ?
B1 B2 C12 B10 40.37(11) . . . . ?
B1 B7 B8 B2 -37.22(11) . . . . ?
B1 B7 B8 N2 114.38(15) . . . . ?
B1 B7 B8 B3 -99.92(12) . . . . ?
B1 B7 B8 B9 -139.03(12) . . . . ?
B1 B7 B9 N1 141.75(14) . . . . ?
B1 B7 B9 B3 -1.96(15) . . . . ?
B1 B7 B9 B4 -63.74(14) . . . . ?
B1 B7 B9 B6 -100.99(13) . . . . ?
B1 B7 B9 B8 36.43(11) . . . . ?
B1 B7 C13 B5 106.54(14) . . . . ?
B1 B7 C13 B6 142.58(12) . . . . ?
B1 B7 C13 B10 35.77(12) . . . . ?
B1 B8 B9 N1 -152.80(12) . . . . ?
B1 B8 B9 B3 99.65(12) . . . . ?
B1 B8 B9 B4 63.52(13) . . . . ?
B1 B8 B9 B6 1.22(15) . . . . ?
B1 B8 B9 B7 -36.84(11) . . . . ?
B1 B10 C12 B2 -40.86(12) . . . . ?
B1 B10 C12 B3 -4.05(17) . . . . ?
B1 B10 C12 B4 65.68(16) . . . . ?
B1 B10 C12 B5 102.05(13) . . . . ?
B1 B10 C13 B5 -142.88(12) . . . . ?
B1 B10 C13 B6 -107.21(13) . . . . ?
B1 B10 C13 B7 -36.17(12) . . . . ?
N1 C3 C4 C5 1.51(18) . . . . ?
N1 C6 C7 O3 -171.45(14) . . . . ?
N1 C6 C7 C8 19.5(2) . . . . ?
O1 C2 C3 N1 164.24(13) . . . . ?
O1 C2 C3 C4 -31.5(2) . . . . ?
C1 O1 C2 O2 -0.1(3) . . . . ?
C1 O1 C2 C3 176.23(16) . . . . ?
B2 B1 B7 B6 -62.21(14) . . . . ?
B2 B1 B7 B8 37.98(11) . . . . ?
B2 B1 B7 B9 1.46(16) . . . . ?
B2 B1 B7 C13 -95.35(13) . . . . ?
B2 B1 B8 N2 109.88(16) . . . . ?
B2 B1 B8 B3 -37.20(11) . . . . ?
B2 B1 B8 B7 -138.10(12) . . . . ?
B2 B1 B8 B9 -101.40(12) . . . . ?
B2 B1 B10 B5 101.02(13) . . . . ?
B2 B1 B10 C12 40.14(11) . . . . ?
B2 B1 B10 C13 133.70(12) . . . . ?
B2 B1 C13 B5 -3.60(16) . . . . ?
B2 B1 C13 B6 66.39(15) . . . . ?
B2 B1 C13 B7 103.47(12) . . . . ?
B2 B1 C13 B10 -39.99(11) . . . . ?
B2 B3 B4 B5 -0.36(15) . . . . ?
B2 B3 B4 B6 -63.60(14) . . . . ?
B2 B3 B4 B9 -101.49(12) . . . . ?
B2 B3 B4 C12 32.31(11) . . . . ?
B2 B3 B8 B1 37.27(11) . . . . ?
B2 B3 B8 N2 -112.00(15) . . . . ?
B2 B3 B8 B7 100.62(12) . . . . ?
B2 B3 B8 B9 139.27(12) . . . . ?
B2 B3 B9 N1 -144.79(13) . . . . ?
B2 B3 B9 B4 101.72(12) . . . . ?
B2 B3 B9 B6 64.74(14) . . . . ?
B2 B3 B9 B7 1.77(15) . . . . ?
B2 B3 B9 B8 -37.02(11) . . . . ?
B2 B3 C12 B4 -143.71(12) . . . . ?
B2 B3 C12 B5 -107.46(14) . . . . ?
B2 B3 C12 B10 -36.67(13) . . . . ?
B2 B8 B9 N1 143.95(12) . . . . ?
B2 B8 B9 B3 36.40(10) . . . . ?
B2 B8 B9 B4 0.27(14) . . . . ?
B2 B8 B9 B6 -62.03(14) . . . . ?
B2 B8 B9 B7 -100.10(12) . . . . ?
B2 B10 C12 B3 36.81(12) . . . . ?
B2 B10 C12 B4 106.54(14) . . . . ?
B2 B10 C12 B5 142.92(12) . . . . ?
B2 B10 C13 B1 40.69(11) . . . . ?
B2 B10 C13 B5 -102.19(13) . . . . ?
B2 B10 C13 B6 -66.52(16) . . . . ?
B2 B10 C13 B7 4.52(17) . . . . ?
O2 C2 C3 N1 -19.5(2) . . . . ?
O2 C2 C3 C4 144.77(18) . . . . ?
C2 C3 C4 C5 -164.54(14) . . . . ?
N2 B8 B9 N1 -1.87(18) . . . . ?
N2 B8 B9 B3 -109.43(14) . . . . ?
N2 B8 B9 B4 -145.56(12) . . . . ?
N2 B8 B9 B6 152.15(12) . . . . ?
N2 B8 B9 B7 114.08(14) . . . . ?
N2 C8 C9 C10 0.27(18) . . . . ?
C3 N1 C6 C5 1.45(16) . . . . ?
C3 N1 C6 C7 -166.77(13) . . . . ?
C3 N1 B9 B3 -130.02(14) . . . . ?
C3 N1 B9 B4 -60.89(19) . . . . ?
C3 N1 B9 B6 13.3(2) . . . . ?
C3 N1 B9 B7 89.76(18) . . . . ?
C3 N1 B9 B8 161.55(12) . . . . ?
C3 C4 C5 C6 -0.58(18) . . . . ?
B3 B2 B8 B1 -137.83(12) . . . . ?
B3 B2 B8 N2 107.55(14) . . . . ?
B3 B2 B8 B7 -100.36(12) . . . . ?
B3 B2 B8 B9 -36.99(11) . . . . ?
B3 B2 B10 B1 100.34(13) . . . . ?
B3 B2 B10 B5 -0.55(16) . . . . ?
B3 B2 B10 C12 -33.16(11) . . . . ?
B3 B2 B10 C13 60.48(15) . . . . ?
B3 B2 C12 B4 35.45(12) . . . . ?
B3 B2 C12 B5 105.45(13) . . . . ?
B3 B2 C12 B10 142.24(12) . . . . ?
B3 B4 B5 B6 -101.50(12) . . . . ?
B3 B4 B5 B10 0.01(16) . . . . ?
B3 B4 B5 C12 32.76(11) . . . . ?
B3 B4 B5 C13 -61.30(14) . . . . ?
B3 B4 B6 B5 99.63(13) . . . . ?
B3 B4 B6 B7 -0.36(15) . . . . ?
B3 B4 B6 B9 -38.10(10) . . . . ?
B3 B4 B6 C13 59.96(14) . . . . ?
B3 B4 B9 N1 -104.98(14) . . . . ?
B3 B4 B9 B6 137.67(12) . . . . ?
B3 B4 B9 B7 99.98(12) . . . . ?
B3 B4 B9 B8 36.49(10) . . . . ?
B3 B4 C12 B2 -35.62(12) . . . . ?
B3 B4 C12 B5 -142.53(12) . . . . ?
B3 B4 C12 B10 -105.69(13) . . . . ?
B3 B8 B9 N1 107.55(13) . . . . ?
B3 B8 B9 B4 -36.13(10) . . . . ?
B3 B8 B9 B6 -98.43(12) . . . . ?
B3 B8 B9 B7 -136.49(11) . . . . ?
O3 C7 C8 N2 157.67(14) . . . . ?
O3 C7 C8 C9 -29.5(2) . . . . ?
B4 B3 B8 B1 -64.65(14) . . . . ?
B4 B3 B8 B2 -101.92(12) . . . . ?
B4 B3 B8 N2 146.08(13) . . . . ?
B4 B3 B8 B7 -1.30(14) . . . . ?
B4 B3 B8 B9 37.35(10) . . . . ?
B4 B3 B9 N1 113.49(14) . . . . ?
B4 B3 B9 B6 -36.98(10) . . . . ?
B4 B3 B9 B7 -99.95(12) . . . . ?
B4 B3 B9 B8 -138.73(11) . . . . ?
B4 B3 C12 B2 143.71(12) . . . . ?
B4 B3 C12 B5 36.25(12) . . . . ?
B4 B3 C12 B10 107.04(14) . . . . ?
B4 B5 B6 B7 101.18(12) . . . . ?
B4 B5 B6 B9 38.19(11) . . . . ?
B4 B5 B6 C13 133.38(12) . . . . ?
B4 B5 B10 B1 -63.68(15) . . . . ?
B4 B5 B10 B2 0.33(16) . . . . ?
B4 B5 B10 C12 33.30(11) . . . . ?
B4 B5 B10 C13 -96.58(13) . . . . ?
B4 B5 C12 B2 -106.46(13) . . . . ?
B4 B5 C12 B3 -36.25(12) . . . . ?
B4 B5 C12 B10 -142.81(12) . . . . ?
B4 B5 C13 B1 66.59(15) . . . . ?
B4 B5 C13 B6 -40.79(11) . . . . ?
B4 B5 C13 B7 -4.41(17) . . . . ?
B4 B5 C13 B10 102.71(13) . . . . ?
B4 B6 B7 B1 62.43(14) . . . . ?
B4 B6 B7 B8 -0.45(15) . . . . ?
B4 B6 B7 B9 -38.25(11) . . . . ?
B4 B6 B7 C13 95.48(12) . . . . ?
B4 B6 B9 N1 -109.82(16) . . . . ?
B4 B6 B9 B3 36.81(10) . . . . ?
B4 B6 B9 B7 137.61(12) . . . . ?
B4 B6 B9 B8 99.39(12) . . . . ?
B4 B6 C13 B1 -65.63(15) . . . . ?
B4 B6 C13 B5 40.33(11) . . . . ?
B4 B6 C13 B7 -102.77(12) . . . . ?
B4 B6 C13 B10 4.41(16) . . . . ?
C4 C5 C6 N1 -0.56(18) . . . . ?
C4 C5 C6 C7 168.46(14) . . . . ?
C5 C6 C7 O3 21.8(2) . . . . ?
C5 C6 C7 C8 -147.26(15) . . . . ?
B5 B4 B6 B7 -99.98(13) . . . . ?
B5 B4 B6 B9 -137.73(12) . . . . ?
B5 B4 B6 C13 -39.67(11) . . . . ?
B5 B4 B9 N1 155.05(13) . . . . ?
B5 B4 B9 B3 -99.97(12) . . . . ?
B5 B4 B9 B6 37.70(11) . . . . ?
B5 B4 B9 B7 0.01(15) . . . . ?
B5 B4 B9 B8 -63.48(14) . . . . ?
B5 B4 C12 B2 106.91(14) . . . . ?
B5 B4 C12 B3 142.53(12) . . . . ?
B5 B4 C12 B10 36.84(12) . . . . ?
B5 B6 B7 B1 -0.63(14) . . . . ?
B5 B6 B7 B8 -63.51(13) . . . . ?
B5 B6 B7 B9 -101.32(12) . . . . ?
B5 B6 B7 C13 32.42(10) . . . . ?
B5 B6 B9 N1 -147.54(14) . . . . ?
B5 B6 B9 B3 -0.91(15) . . . . ?
B5 B6 B9 B4 -37.72(11) . . . . ?
B5 B6 B9 B7 99.89(13) . . . . ?
B5 B6 B9 B8 61.68(14) . . . . ?
B5 B6 C13 B1 -105.96(14) . . . . ?
B5 B6 C13 B7 -143.10(12) . . . . ?
B5 B6 C13 B10 -35.92(12) . . . . ?
B5 B10 C12 B2 -142.92(12) . . . . ?
B5 B10 C12 B3 -106.10(14) . . . . ?
B5 B10 C12 B4 -36.37(12) . . . . ?
B5 B10 C13 B1 142.88(12) . . . . ?
B5 B10 C13 B6 35.67(12) . . . . ?
B5 B10 C13 B7 106.71(13) . . . . ?
B6 B4 B5 B10 101.52(13) . . . . ?
B6 B4 B5 C12 134.26(12) . . . . ?
B6 B4 B5 C13 40.20(11) . . . . ?
B6 B4 B9 N1 117.35(15) . . . . ?
B6 B4 B9 B3 -137.67(12) . . . . ?
B6 B4 B9 B7 -37.69(11) . . . . ?
B6 B4 B9 B8 -101.18(11) . . . . ?
B6 B4 C12 B2 67.14(15) . . . . ?
B6 B4 C12 B3 102.75(12) . . . . ?
B6 B4 C12 B5 -39.78(11) . . . . ?
B6 B4 C12 B10 -2.94(16) . . . . ?
B6 B5 B10 B1 0.28(16) . . . . ?
B6 B5 B10 B2 64.30(15) . . . . ?
B6 B5 B10 C12 97.26(12) . . . . ?
B6 B5 B10 C13 -32.62(11) . . . . ?
B6 B5 C12 B2 -66.21(15) . . . . ?
B6 B5 C12 B3 4.00(16) . . . . ?
B6 B5 C12 B4 40.25(11) . . . . ?
B6 B5 C12 B10 -102.57(13) . . . . ?
B6 B5 C13 B1 107.37(13) . . . . ?
B6 B5 C13 B7 36.38(12) . . . . ?
B6 B5 C13 B10 143.49(12) . . . . ?
B6 B7 B8 B1 100.99(13) . . . . ?
B6 B7 B8 B2 63.77(14) . . . . ?
B6 B7 B8 N2 -144.63(13) . . . . ?
B6 B7 B8 B3 1.07(14) . . . . ?
B6 B7 B8 B9 -38.03(10) . . . . ?
B6 B7 B9 N1 -117.26(16) . . . . ?
B6 B7 B9 B3 99.03(12) . . . . ?
B6 B7 B9 B4 37.26(11) . . . . ?
B6 B7 B9 B8 137.43(12) . . . . ?
B6 B7 C13 B1 -142.58(12) . . . . ?
B6 B7 C13 B5 -36.05(12) . . . . ?
B6 B7 C13 B10 -106.82(13) . . . . ?
C6 N1 C3 C2 164.67(13) . . . . ?
C6 N1 C3 C4 -1.83(16) . . . . ?
C6 N1 B9 B3 17.07(19) . . . . ?
C6 N1 B9 B4 86.19(17) . . . . ?
C6 N1 B9 B6 160.36(13) . . . . ?
C6 N1 B9 B7 -123.15(15) . . . . ?
C6 N1 B9 B8 -51.36(17) . . . . ?
C6 C7 C8 N2 -33.4(2) . . . . ?
C6 C7 C8 C9 139.37(15) . . . . ?
C7 C8 C9 C10 -173.78(14) . . . . ?
B7 B1 B2 B3 -0.36(16) . . . . ?
B7 B1 B2 B8 -37.78(11) . . . . ?
B7 B1 B2 B10 100.11(13) . . . . ?
B7 B1 B2 C12 60.53(14) . . . . ?
B7 B1 B8 B2 138.10(12) . . . . ?
B7 B1 B8 N2 -112.03(16) . . . . ?
B7 B1 B8 B3 100.90(12) . . . . ?
B7 B1 B8 B9 36.70(11) . . . . ?
B7 B1 B10 B2 -101.69(12) . . . . ?
B7 B1 B10 B5 -0.67(16) . . . . ?
B7 B1 B10 C12 -61.55(15) . . . . ?
B7 B1 B10 C13 32.01(10) . . . . ?
B7 B1 C13 B5 -107.07(13) . . . . ?
B7 B1 C13 B6 -37.08(12) . . . . ?
B7 B1 C13 B10 -143.46(12) . . . . ?
B7 B6 B9 N1 112.57(16) . . . . ?
B7 B6 B9 B3 -100.80(12) . . . . ?
B7 B6 B9 B4 -137.61(12) . . . . ?
B7 B6 B9 B8 -38.21(11) . . . . ?
B7 B6 C13 B1 37.13(12) . . . . ?
B7 B6 C13 B5 143.10(12) . . . . ?
B7 B6 C13 B10 107.18(13) . . . . ?
B7 B8 B9 N1 -115.95(13) . . . . ?
B7 B8 B9 B3 136.49(11) . . . . ?
B7 B8 B9 B4 100.36(11) . . . . ?
B7 B8 B9 B6 38.07(11) . . . . ?
B8 B1 B2 B3 37.41(11) . . . . ?
B8 B1 B2 B10 137.89(13) . . . . ?
B8 B1 B2 C12 98.31(12) . . . . ?
B8 B1 B7 B6 -100.20(12) . . . . ?
B8 B1 B7 B9 -36.52(11) . . . . ?
B8 B1 B7 C13 -133.33(12) . . . . ?
B8 B1 B10 B2 -37.98(12) . . . . ?
B8 B1 B10 B5 63.04(15) . . . . ?
B8 B1 B10 C12 2.16(16) . . . . ?
B8 B1 B10 C13 95.72(13) . . . . ?
B8 B1 C13 B5 -66.45(15) . . . . ?
B8 B1 C13 B6 3.54(16) . . . . ?
B8 B1 C13 B7 40.62(10) . . . . ?
B8 B1 C13 B10 -102.84(12) . . . . ?
B8 B2 B3 B4 101.09(12) . . . . ?
B8 B2 B3 B9 36.49(11) . . . . ?
B8 B2 B3 C12 133.66(12) . . . . ?
B8 B2 B10 B1 37.37(11) . . . . ?
B8 B2 B10 B5 -63.52(15) . . . . ?
B8 B2 B10 C12 -96.13(12) . . . . ?
B8 B2 B10 C13 -2.49(15) . . . . ?
B8 B2 C12 B3 -40.14(10) . . . . ?
B8 B2 C12 B4 -4.69(16) . . . . ?
B8 B2 C12 B5 65.31(14) . . . . ?
B8 B2 C12 B10 102.10(12) . . . . ?
B8 N2 C8 C7 -19.1(2) . . . . ?
B8 N2 C8 C9 167.20(14) . . . . ?
B8 N2 C11 C10 -167.81(14) . . . . ?
B8 B3 B4 B5 64.27(14) . . . . ?
B8 B3 B4 B6 1.03(14) . . . . ?
B8 B3 B4 B9 -36.86(10) . . . . ?
B8 B3 B4 C12 96.93(12) . . . . ?
B8 B3 B9 N1 -107.78(14) . . . . ?
B8 B3 B9 B4 138.73(11) . . . . ?
B8 B3 B9 B6 101.76(11) . . . . ?
B8 B3 B9 B7 38.78(10) . . . . ?
B8 B3 C12 B2 40.86(11) . . . . ?
B8 B3 C12 B4 -102.85(12) . . . . ?
B8 B3 C12 B5 -66.60(15) . . . . ?
B8 B3 C12 B10 4.19(17) . . . . ?
B8 B7 B9 N1 105.32(15) . . . . ?
B8 B7 B9 B3 -38.40(10) . . . . ?
B8 B7 B9 B4 -100.17(12) . . . . ?
B8 B7 B9 B6 -137.43(12) . . . . ?
B8 B7 C13 B1 -40.25(10) . . . . ?
B8 B7 C13 B5 66.29(15) . . . . ?
B8 B7 C13 B6 102.34(11) . . . . ?
B8 B7 C13 B10 -4.48(16) . . . . ?
C8 N2 B8 B1 -168.78(14) . . . . ?
C8 N2 B8 B2 -95.70(17) . . . . ?
C8 N2 B8 B3 -25.4(2) . . . . ?
C8 N2 B8 B7 116.60(16) . . . . ?
C8 N2 B8 B9 45.45(19) . . . . ?
C8 N2 C11 C10 -0.86(19) . . . . ?
C8 C9 C10 C11 -0.8(2) . . . . ?
B9 N1 C3 C2 -44.2(2) . . . . ?
B9 N1 C3 C4 149.30(13) . . . . ?
B9 N1 C6 C5 -151.11(13) . . . . ?
B9 N1 C6 C7 40.7(2) . . . . ?
B9 B3 B4 B5 101.13(12) . . . . ?
B9 B3 B4 B6 37.89(10) . . . . ?
B9 B3 B4 C12 133.80(11) . . . . ?
B9 B3 B8 B1 -102.00(12) . . . . ?
B9 B3 B8 B2 -139.27(12) . . . . ?
B9 B3 B8 N2 108.73(14) . . . . ?
B9 B3 B8 B7 -38.65(10) . . . . ?
B9 B3 C12 B2 102.90(12) . . . . ?
B9 B3 C12 B4 -40.82(10) . . . . ?
B9 B3 C12 B5 -4.56(16) . . . . ?
B9 B3 C12 B10 66.23(15) . . . . ?
B9 B4 B5 B6 -37.74(11) . . . . ?
B9 B4 B5 B10 63.78(15) . . . . ?
B9 B4 B5 C12 96.52(12) . . . . ?
B9 B4 B5 C13 2.46(15) . . . . ?
B9 B4 B6 B5 137.73(12) . . . . ?
B9 B4 B6 B7 37.74(11) . . . . ?
B9 B4 B6 C13 98.06(12) . . . . ?
B9 B4 C12 B2 4.89(15) . . . . ?
B9 B4 C12 B3 40.51(10) . . . . ?
B9 B4 C12 B5 -102.02(12) . . . . ?
B9 B4 C12 B10 -65.18(15) . . . . ?
B9 B6 B7 B1 100.69(12) . . . . ?
B9 B6 B7 B8 37.81(10) . . . . ?
B9 B6 B7 C13 133.74(12) . . . . ?
B9 B6 C13 B1 -2.80(16) . . . . ?
B9 B6 C13 B5 103.16(12) . . . . ?
B9 B6 C13 B7 -39.93(10) . . . . ?
B9 B6 C13 B10 67.25(15) . . . . ?
B9 B7 B8 B1 139.03(12) . . . . ?
B9 B7 B8 B2 101.81(12) . . . . ?
B9 B7 B8 N2 -106.60(15) . . . . ?
B9 B7 B8 B3 39.10(10) . . . . ?
B9 B7 C13 B1 -102.13(12) . . . . ?
B9 B7 C13 B5 4.41(17) . . . . ?
B9 B7 C13 B6 40.46(11) . . . . ?
B9 B7 C13 B10 -66.36(15) . . . . ?
C9 C10 C11 N2 1.0(2) . . . . ?
B10 B1 B2 B3 -100.47(13) . . . . ?
B10 B1 B2 B8 -137.89(13) . . . . ?
B10 B1 B2 C12 -39.58(11) . . . . ?
B10 B1 B7 B6 0.81(15) . . . . ?
B10 B1 B7 B8 101.00(13) . . . . ?
B10 B1 B7 B9 64.48(14) . . . . ?
B10 B1 B7 C13 -32.33(11) . . . . ?
B10 B1 B8 B2 37.42(12) . . . . ?
B10 B1 B8 N2 147.30(14) . . . . ?
B10 B1 B8 B3 0.23(16) . . . . ?
B10 B1 B8 B7 -100.67(13) . . . . ?
B10 B1 B8 B9 -63.97(15) . . . . ?
B10 B1 C13 B5 36.39(12) . . . . ?
B10 B1 C13 B6 106.38(13) . . . . ?
B10 B1 C13 B7 143.46(12) . . . . ?
B10 B2 B3 B4 0.56(16) . . . . ?
B10 B2 B3 B8 -100.53(13) . . . . ?
B10 B2 B3 B9 -64.03(15) . . . . ?
B10 B2 B3 C12 33.13(11) . . . . ?
B10 B2 B8 B1 -37.51(12) . . . . ?
B10 B2 B8 N2 -152.13(13) . . . . ?
B10 B2 B8 B3 100.33(13) . . . . ?
B10 B2 B8 B7 -0.03(15) . . . . ?
B10 B2 B8 B9 63.33(14) . . . . ?
B10 B2 C12 B3 -142.24(12) . . . . ?
B10 B2 C12 B4 -106.79(13) . . . . ?
B10 B2 C12 B5 -36.79(12) . . . . ?
B10 B5 B6 B4 -100.96(13) . . . . ?
B10 B5 B6 B7 0.22(15) . . . . ?
B10 B5 B6 B9 -62.77(14) . . . . ?
B10 B5 B6 C13 32.41(11) . . . . ?
B10 B5 C12 B2 36.35(12) . . . . ?
B10 B5 C12 B3 106.56(14) . . . . ?
B10 B5 C12 B4 142.81(12) . . . . ?
B10 B5 C13 B1 -36.12(12) . . . . ?
B10 B5 C13 B6 -143.49(12) . . . . ?
B10 B5 C13 B7 -107.12(14) . . . . ?
C11 N2 B8 B1 -4.2(2) . . . . ?
C11 N2 B8 B2 68.90(19) . . . . ?
C11 N2 B8 B3 139.23(15) . . . . ?
C11 N2 B8 B7 -78.8(2) . . . . ?
C11 N2 B8 B9 -149.95(14) . . . . ?
C11 N2 C8 C7 174.07(14) . . . . ?
C11 N2 C8 C9 0.35(17) . . . . ?
C12 B2 B3 B4 -32.57(11) . . . . ?
C12 B2 B3 B8 -133.66(12) . . . . ?
C12 B2 B3 B9 -97.16(12) . . . . ?
C12 B2 B8 B1 -98.35(13) . . . . ?
C12 B2 B8 N2 147.03(13) . . . . ?
C12 B2 B8 B3 39.49(10) . . . . ?
C12 B2 B8 B7 -60.87(14) . . . . ?
C12 B2 B8 B9 2.49(14) . . . . ?
C12 B2 B10 B1 133.50(12) . . . . ?
C12 B2 B10 B5 32.61(11) . . . . ?
C12 B2 B10 C13 93.64(12) . . . . ?
C12 B3 B4 B5 -32.67(11) . . . . ?
C12 B3 B4 B6 -95.91(12) . . . . ?
C12 B3 B4 B9 -133.80(11) . . . . ?
C12 B3 B8 B1 -2.51(15) . . . . ?
C12 B3 B8 B2 -39.78(11) . . . . ?
C12 B3 B8 N2 -151.78(13) . . . . ?
C12 B3 B8 B7 60.84(14) . . . . ?
C12 B3 B8 B9 99.49(12) . . . . ?
C12 B3 B9 N1 153.61(12) . . . . ?
C12 B3 B9 B4 40.12(10) . . . . ?
C12 B3 B9 B6 3.14(14) . . . . ?
C12 B3 B9 B7 -59.83(14) . . . . ?
C12 B3 B9 B8 -98.61(12) . . . . ?
C12 B4 B5 B6 -134.26(12) . . . . ?
C12 B4 B5 B10 -32.75(11) . . . . ?
C12 B4 B5 C13 -94.06(13) . . . . ?
C12 B4 B6 B5 38.82(11) . . . . ?
C12 B4 B6 B7 -61.16(14) . . . . ?
C12 B4 B6 B9 -98.91(12) . . . . ?
C12 B4 B6 C13 -0.85(14) . . . . ?
C12 B4 B9 N1 -144.36(13) . . . . ?
C12 B4 B9 B3 -39.38(10) . . . . ?
C12 B4 B9 B6 98.29(12) . . . . ?
C12 B4 B9 B7 60.60(14) . . . . ?
C12 B4 B9 B8 -2.90(13) . . . . ?
C12 B5 B6 B4 -39.89(11) . . . . ?
C12 B5 B6 B7 61.30(14) . . . . ?
C12 B5 B6 B9 -1.70(15) . . . . ?
C12 B5 B6 C13 93.49(13) . . . . ?
C12 B5 B10 B1 -96.98(13) . . . . ?
C12 B5 B10 B2 -32.96(11) . . . . ?
C12 B5 B10 C13 -129.88(12) . . . . ?
C12 B5 C13 B1 5.47(15) . . . . ?
C12 B5 C13 B6 -101.90(11) . . . . ?
C12 B5 C13 B7 -65.53(15) . . . . ?
C12 B5 C13 B10 41.59(10) . . . . ?
C12 B10 C13 B1 101.30(12) . . . . ?
C12 B10 C13 B5 -41.58(11) . . . . ?
C12 B10 C13 B6 -5.91(16) . . . . ?
C12 B10 C13 B7 65.13(15) . . . . ?
C13 B1 B2 B3 -60.86(14) . . . . ?
C13 B1 B2 B8 -98.28(12) . . . . ?
C13 B1 B2 B10 39.61(11) . . . . ?
C13 B1 B2 C12 0.03(14) . . . . ?
C13 B1 B7 B6 33.14(10) . . . . ?
C13 B1 B7 B8 133.33(12) . . . . ?
C13 B1 B7 B9 96.81(12) . . . . ?
C13 B1 B8 B2 98.66(13) . . . . ?
C13 B1 B8 N2 -151.46(13) . . . . ?
C13 B1 B8 B3 61.46(14) . . . . ?
C13 B1 B8 B7 -39.44(11) . . . . ?
C13 B1 B8 B9 -2.74(15) . . . . ?
C13 B1 B10 B2 -133.70(12) . . . . ?
C13 B1 B10 B5 -32.68(11) . . . . ?
C13 B1 B10 C12 -93.56(13) . . . . ?
C13 B5 B6 B4 -133.38(12) . . . . ?
C13 B5 B6 B7 -32.19(10) . . . . ?
C13 B5 B6 B9 -95.19(12) . . . . ?
C13 B5 B10 B1 32.90(11) . . . . ?
C13 B5 B10 B2 96.91(13) . . . . ?
C13 B5 B10 C12 129.88(12) . . . . ?
C13 B5 C12 B2 -5.48(15) . . . . ?
C13 B5 C12 B3 64.73(15) . . . . ?
C13 B5 C12 B4 100.98(12) . . . . ?
C13 B5 C12 B10 -41.84(11) . . . . ?
C13 B6 B7 B1 -33.05(10) . . . . ?
C13 B6 B7 B8 -95.93(12) . . . . ?
C13 B6 B7 B9 -133.74(12) . . . . ?
C13 B6 B9 N1 151.60(13) . . . . ?
C13 B6 B9 B3 -61.77(13) . . . . ?
C13 B6 B9 B4 -98.58(12) . . . . ?
C13 B6 B9 B7 39.03(10) . . . . ?
C13 B6 B9 B8 0.82(14) . . . . ?
C13 B7 B8 B1 39.76(11) . . . . ?
C13 B7 B8 B2 2.54(14) . . . . ?
C13 B7 B8 N2 154.14(13) . . . . ?
C13 B7 B8 B3 -60.16(13) . . . . ?
C13 B7 B8 B9 -99.26(12) . . . . ?
C13 B7 B9 N1 -157.00(13) . . . . ?
C13 B7 B9 B3 59.28(14) . . . . ?
C13 B7 B9 B4 -2.49(15) . . . . ?
C13 B7 B9 B6 -39.74(11) . . . . ?
C13 B7 B9 B8 97.68(12) . . . . ?
C13 B10 C12 B2 -101.26(12) . . . . ?
C13 B10 C12 B3 -64.45(15) . . . . ?
C13 B10 C12 B4 5.28(16) . . . . ?
C13 B10 C12 B5 41.66(11) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_20230925_zm_hdlg_wpz_2_53_0
_database_code_depnum_ccdc_archive 'CCDC 2323390'
loop_
_audit_author_name
_audit_author_address
'xuebing leng'
;shanghai institute of organic chemistry
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-09-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        123
_chemical_formula_moiety         'C21 H26 B10 N2 O3'
_chemical_formula_sum            'C21 H26 B10 N2 O3'
_chemical_formula_weight         462.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.4497(3)
_cell_length_b                   13.3728(4)
_cell_length_c                   17.3909(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.063(2)
_cell_angle_gamma                90
_cell_volume                     2428.66(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7011
_cell_measurement_temperature    302.00
_cell_measurement_theta_max      68.04
_cell_measurement_theta_min      4.17
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0827 before and 0.0538 after correction.
The Ratio of minimum to maximum transmission is 0.8922.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18858
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.262
_diffrn_reflns_theta_min         4.171
_diffrn_ambient_temperature      302.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3567
_reflns_number_total             4430
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²+0.3867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1245
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C7(H7), C8(H8A), C9(H9), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C20(H20A,H20B,H20C)
2.c Boron cage BH refined with riding coordinates:
 B1(H1), C2(H2), B2(H2A), B4(H4), B5(H5), B6(H6), B7(H7A), B8(H8), B10(H10),
 C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.00414(15) 0.31289(14) 0.42721(9) 0.0488(4) Uani 1 1 d . . . . .
O1 O 0.98368(12) 0.22497(10) 0.43484(8) 0.0687(4) Uani 1 1 d . . . . .
B1 B 0.3447(2) 0.38370(18) 0.09712(13) 0.0623(6) Uani 1 1 d . . . . .
H1 H 0.327632 0.343828 0.042392 0.075 Uiso 1 1 calc R U . . .
N1 N 0.60946(12) 0.37103(10) 0.28609(8) 0.0473(3) Uani 1 1 d . . . . .
C2 C 0.39738(16) 0.50259(14) 0.10661(9) 0.0539(4) Uani 1 1 d . . . . .
H2 H 0.417385 0.543930 0.053697 0.065 Uiso 1 1 calc R U . . .
B2 B 0.40424(18) 0.32225(17) 0.18077(12) 0.0562(5) Uani 1 1 d . . . . .
H2A H 0.424739 0.241569 0.180944 0.067 Uiso 1 1 calc R U . . .
O2 O 1.11156(12) 0.35647(10) 0.45449(8) 0.0726(4) Uani 1 1 d . . . . .
N2 N 0.40888(12) 0.56410(10) 0.33933(7) 0.0445(3) Uani 1 1 d . . . . .
C3 C 0.62346(16) 0.27276(13) 0.30972(11) 0.0544(4) Uani 1 1 d . . . . .
H3 H 0.563372 0.222865 0.299151 0.065 Uiso 1 1 calc R U . . .
O3 O 0.60021(15) 0.92181(10) 0.45018(7) 0.0742(4) Uani 1 1 d . . . . .
B3 B 0.49983(15) 0.40867(14) 0.23683(11) 0.0438(4) Uani 1 1 d . . . . .
B4 B 0.50068(18) 0.40937(16) 0.13373(11) 0.0544(5) Uani 1 1 d . . . . .
H4 H 0.585575 0.387039 0.102295 0.065 Uiso 1 1 calc R U . . .
C4 C 0.73502(15) 0.25785(13) 0.35005(10) 0.0508(4) Uani 1 1 d . . . . .
H4A H 0.764162 0.197764 0.371142 0.061 Uiso 1 1 calc R U . . .
C5 C 0.79913(13) 0.35154(12) 0.35401(8) 0.0419(3) Uani 1 1 d . . . . .
B5 B 0.49538(16) 0.52337(14) 0.18567(10) 0.0441(4) Uani 1 1 d . . . . .
H5 H 0.577832 0.574557 0.187816 0.053 Uiso 1 1 calc R U . . .
C6 C 0.71875(13) 0.42125(12) 0.31431(8) 0.0420(3) Uani 1 1 d . . . . .
B6 B 0.24201(19) 0.48125(18) 0.12559(12) 0.0592(5) Uani 1 1 d . . . . .
H6 H 0.158846 0.503946 0.089117 0.071 Uiso 1 1 calc R U . . .
C7 C 0.75244(15) 0.52110(13) 0.30884(10) 0.0528(4) Uani 1 1 d . . . . .
H7 H 0.698835 0.566532 0.283123 0.063 Uiso 1 1 calc R U . . .
B7 B 0.23704(17) 0.48141(16) 0.22609(11) 0.0522(5) Uani 1 1 d . . . . .
H7A H 0.149657 0.503186 0.255306 0.063 Uiso 1 1 calc R U . . .
B8 B 0.33834(17) 0.38346(15) 0.26149(11) 0.0489(4) Uani 1 1 d . . . . .
H8 H 0.316494 0.342092 0.314094 0.059 Uiso 1 1 calc R U . . .
C8 C 0.86724(16) 0.55136(14) 0.34243(11) 0.0593(5) Uani 1 1 d . . . . .
H8A H 0.890852 0.618248 0.339272 0.071 Uiso 1 1 calc R U . . .
C9 C 0.94886(15) 0.48458(14) 0.38098(10) 0.0546(4) Uani 1 1 d . . . . .
H9 H 1.025996 0.507462 0.402763 0.066 Uiso 1 1 calc R U . . .
B9 B 0.39422(15) 0.50966(14) 0.26552(10) 0.0411(4) Uani 1 1 d . . . . .
B10 B 0.33436(17) 0.56910(16) 0.17997(10) 0.0486(4) Uani 1 1 d . . . . .
H10 H 0.312639 0.649580 0.178455 0.058 Uiso 1 1 calc R U . . .
C10 C 0.91706(14) 0.38477(12) 0.38737(9) 0.0448(4) Uani 1 1 d . . . . .
C11 C 1.2045(2) 0.29294(18) 0.49341(13) 0.0787(6) Uani 1 1 d . . . . .
H11A H 1.237170 0.245562 0.457560 0.118 Uiso 1 1 calc R U . . .
H11B H 1.164721 0.257901 0.534371 0.118 Uiso 1 1 calc R U . . .
H11C H 1.273686 0.333033 0.514215 0.118 Uiso 1 1 calc R U . . .
C12 C 0.35678(18) 0.53242(14) 0.40748(10) 0.0583(5) Uani 1 1 d . . . . .
H12 H 0.313937 0.472088 0.413292 0.070 Uiso 1 1 calc R U . . .
C13 C 0.37606(19) 0.60006(14) 0.46415(10) 0.0606(5) Uani 1 1 d . . . . .
H13 H 0.349550 0.594466 0.514451 0.073 Uiso 1 1 calc R U . . .
C14 C 0.44453(14) 0.68167(12) 0.43282(8) 0.0442(4) Uani 1 1 d . . . . .
C15 C 0.46301(13) 0.65768(11) 0.35452(8) 0.0392(3) Uani 1 1 d . . . . .
C16 C 0.52550(14) 0.72384(12) 0.30715(9) 0.0445(4) Uani 1 1 d . . . . .
H16 H 0.535836 0.708862 0.255526 0.053 Uiso 1 1 calc R U . . .
C17 C 0.57211(15) 0.81241(13) 0.33814(9) 0.0489(4) Uani 1 1 d . . . . .
H17 H 0.615394 0.856906 0.307246 0.059 Uiso 1 1 calc R U . . .
C18 C 0.49098(16) 0.77175(13) 0.46224(9) 0.0499(4) Uani 1 1 d . . . . .
H18 H 0.478822 0.788509 0.513364 0.060 Uiso 1 1 calc R U . . .
C19 C 0.55483(15) 0.83578(12) 0.41547(9) 0.0489(4) Uani 1 1 d . . . . .
C20 C 0.6376(2) 1.00172(15) 0.40344(13) 0.0704(5) Uani 1 1 d . . . . .
H20A H 0.569245 1.017620 0.367107 0.106 Uiso 1 1 calc R U . . .
H20B H 0.712302 0.982988 0.376315 0.106 Uiso 1 1 calc R U . . .
H20C H 0.656656 1.059100 0.434978 0.106 Uiso 1 1 calc R U . . .
C21 C 0.25532(15) 0.37390(14) 0.17602(10) 0.0567(4) Uani 1 1 d . . . . .
H21 H 0.173583 0.322044 0.173084 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.203(2) . ?
C1 O2 1.337(2) . ?
C1 C10 1.479(2) . ?
B1 H1 1.1000 . ?
B1 C2 1.688(3) . ?
B1 B2 1.764(3) . ?
B1 B4 1.762(3) . ?
B1 B6 1.771(3) . ?
B1 C21 1.692(3) . ?
N1 C3 1.383(2) . ?
N1 B3 1.493(2) . ?
N1 C6 1.3985(19) . ?
C2 H2 1.1000 . ?
C2 B4 1.704(3) . ?
C2 B5 1.707(2) . ?
C2 B6 1.693(3) . ?
C2 B10 1.707(2) . ?
B2 H2A 1.1000 . ?
B2 B3 1.793(3) . ?
B2 B4 1.761(3) . ?
B2 B8 1.784(3) . ?
B2 C21 1.702(3) . ?
O2 C11 1.441(2) . ?
N2 B9 1.479(2) . ?
N2 C12 1.388(2) . ?
N2 C15 1.3947(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.353(2) . ?
O3 C19 1.375(2) . ?
O3 C20 1.406(2) . ?
B3 B4 1.793(3) . ?
B3 B5 1.773(3) . ?
B3 B8 1.788(2) . ?
B3 B9 1.825(2) . ?
B4 H4 1.1000 . ?
B4 B5 1.774(3) . ?
C4 H4A 0.9300 . ?
C4 C5 1.421(2) . ?
C5 C6 1.418(2) . ?
C5 C10 1.415(2) . ?
B5 H5 1.1000 . ?
B5 B9 1.785(2) . ?
B5 B10 1.790(2) . ?
C6 C7 1.385(2) . ?
B6 H6 1.1000 . ?
B6 B7 1.751(3) . ?
B6 B10 1.772(3) . ?
B6 C21 1.685(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(2) . ?
B7 H7A 1.1000 . ?
B7 B8 1.780(3) . ?
B7 B9 1.797(2) . ?
B7 B10 1.764(3) . ?
B7 C21 1.695(3) . ?
B8 H8 1.1000 . ?
B8 B9 1.786(3) . ?
B8 C21 1.699(2) . ?
C8 H8A 0.9300 . ?
C8 C9 1.390(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(2) . ?
B9 B10 1.780(3) . ?
B10 H10 1.1000 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.348(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.424(2) . ?
C14 C15 1.419(2) . ?
C14 C18 1.390(2) . ?
C15 C16 1.388(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(2) . ?
C17 H17 0.9300 . ?
C17 C19 1.399(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 1.1000 . ?

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
O1 C1 O2 122.50(15) . . ?
O1 C1 C10 125.31(15) . . ?
O2 C1 C10 112.18(15) . . ?
C2 B1 H1 125.7 . . ?
C2 B1 B2 104.72(14) . . ?
C2 B1 B4 59.16(11) . . ?
C2 B1 B6 58.52(12) . . ?
C2 B1 C21 100.44(14) . . ?
B2 B1 H1 121.9 . . ?
B2 B1 B6 108.17(15) . . ?
B4 B1 H1 121.8 . . ?
B4 B1 B2 59.92(12) . . ?
B4 B1 B6 108.51(15) . . ?
B6 B1 H1 121.2 . . ?
C21 B1 H1 125.9 . . ?
C21 B1 B2 58.94(12) . . ?
C21 B1 B4 104.63(14) . . ?
C21 B1 B6 58.18(12) . . ?
C3 N1 B3 124.16(13) . . ?
C3 N1 C6 106.01(13) . . ?
C6 N1 B3 129.76(14) . . ?
B1 C2 H2 117.6 . . ?
B1 C2 B4 62.57(12) . . ?
B1 C2 B5 114.57(14) . . ?
B1 C2 B6 63.18(12) . . ?
B1 C2 B10 115.51(14) . . ?
B4 C2 H2 117.5 . . ?
B4 C2 B5 62.65(11) . . ?
B4 C2 B10 115.59(13) . . ?
B5 C2 H2 117.7 . . ?
B6 C2 H2 117.4 . . ?
B6 C2 B4 115.16(15) . . ?
B6 C2 B5 114.97(13) . . ?
B6 C2 B10 62.84(11) . . ?
B10 C2 H2 117.0 . . ?
B10 C2 B5 63.23(10) . . ?
B1 B2 H2A 121.5 . . ?
B1 B2 B3 108.73(15) . . ?
B1 B2 B8 107.48(15) . . ?
B3 B2 H2A 121.8 . . ?
B4 B2 B1 59.97(12) . . ?
B4 B2 H2A 122.4 . . ?
B4 B2 B3 60.61(11) . . ?
B4 B2 B8 107.79(14) . . ?
B8 B2 H2A 121.9 . . ?
B8 B2 B3 59.98(10) . . ?
C21 B2 B1 58.42(12) . . ?
C21 B2 H2A 125.2 . . ?
C21 B2 B3 104.80(13) . . ?
C21 B2 B4 104.27(15) . . ?
C21 B2 B8 58.26(10) . . ?
C1 O2 C11 116.94(15) . . ?
C12 N2 B9 124.00(14) . . ?
C12 N2 C15 106.31(13) . . ?
C15 N2 B9 129.41(12) . . ?
N1 C3 H3 124.0 . . ?
C4 C3 N1 111.95(15) . . ?
C4 C3 H3 124.0 . . ?
C19 O3 C20 118.71(14) . . ?
N1 B3 B2 119.72(14) . . ?
N1 B3 B4 122.96(13) . . ?
N1 B3 B5 125.82(13) . . ?
N1 B3 B8 120.67(14) . . ?
N1 B3 B9 123.48(13) . . ?
B2 B3 B4 58.83(11) . . ?
B2 B3 B9 107.17(12) . . ?
B4 B3 B9 107.12(13) . . ?
B5 B3 B2 106.31(13) . . ?
B5 B3 B4 59.65(11) . . ?
B5 B3 B8 106.00(12) . . ?
B5 B3 B9 59.46(9) . . ?
B8 B3 B2 59.78(10) . . ?
B8 B3 B4 106.23(12) . . ?
B8 B3 B9 59.25(10) . . ?
B1 B4 B3 108.81(14) . . ?
B1 B4 H4 121.3 . . ?
B1 B4 B5 107.82(14) . . ?
C2 B4 B1 58.27(12) . . ?
C2 B4 B2 104.19(13) . . ?
C2 B4 B3 104.75(13) . . ?
C2 B4 H4 125.1 . . ?
C2 B4 B5 58.75(10) . . ?
B2 B4 B1 60.11(12) . . ?
B2 B4 B3 60.57(11) . . ?
B2 B4 H4 122.4 . . ?
B2 B4 B5 107.65(13) . . ?
B3 B4 H4 121.9 . . ?
B5 B4 B3 59.61(10) . . ?
B5 B4 H4 121.8 . . ?
C3 C4 H4A 126.5 . . ?
C3 C4 C5 106.92(14) . . ?
C5 C4 H4A 126.5 . . ?
C6 C5 C4 106.63(13) . . ?
C10 C5 C4 134.35(15) . . ?
C10 C5 C6 119.03(14) . . ?
C2 B5 B3 105.51(13) . . ?
C2 B5 B4 58.59(10) . . ?
C2 B5 H5 125.1 . . ?
C2 B5 B9 104.77(12) . . ?
C2 B5 B10 58.37(10) . . ?
B3 B5 B4 60.74(11) . . ?
B3 B5 H5 121.0 . . ?
B3 B5 B9 61.72(10) . . ?
B3 B5 B10 109.33(13) . . ?
B4 B5 H5 120.9 . . ?
B4 B5 B9 109.76(13) . . ?
B4 B5 B10 108.18(13) . . ?
B9 B5 H5 121.5 . . ?
B9 B5 B10 59.75(10) . . ?
B10 B5 H5 121.5 . . ?
N1 C6 C5 108.49(13) . . ?
C7 C6 N1 130.18(14) . . ?
C7 C6 C5 121.33(14) . . ?
B1 B6 H6 121.1 . . ?
B1 B6 B10 108.28(14) . . ?
C2 B6 B1 58.30(12) . . ?
C2 B6 H6 125.8 . . ?
C2 B6 B7 104.93(13) . . ?
C2 B6 B10 58.97(10) . . ?
B7 B6 B1 108.67(15) . . ?
B7 B6 H6 121.6 . . ?
B7 B6 B10 60.09(11) . . ?
B10 B6 H6 121.9 . . ?
C21 B6 B1 58.57(12) . . ?
C21 B6 C2 100.56(14) . . ?
C21 B6 H6 125.7 . . ?
C21 B6 B7 59.09(12) . . ?
C21 B6 B10 104.70(14) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.31(16) . . ?
C8 C7 H7 120.8 . . ?
B6 B7 H7A 121.1 . . ?
B6 B7 B8 107.80(14) . . ?
B6 B7 B9 108.76(13) . . ?
B6 B7 B10 60.56(11) . . ?
B8 B7 H7A 121.9 . . ?
B8 B7 B9 59.92(10) . . ?
B9 B7 H7A 122.0 . . ?
B10 B7 H7A 122.4 . . ?
B10 B7 B8 107.52(13) . . ?
B10 B7 B9 59.99(10) . . ?
C21 B7 B6 58.54(12) . . ?
C21 B7 H7A 124.9 . . ?
C21 B7 B8 58.46(11) . . ?
C21 B7 B9 104.82(13) . . ?
C21 B7 B10 104.64(13) . . ?
B2 B8 B3 60.23(10) . . ?
B2 B8 H8 121.4 . . ?
B2 B8 B9 109.23(13) . . ?
B3 B8 H8 121.3 . . ?
B7 B8 B2 107.88(14) . . ?
B7 B8 B3 109.44(14) . . ?
B7 B8 H8 121.3 . . ?
B7 B8 B9 60.52(11) . . ?
B9 B8 B3 61.40(10) . . ?
B9 B8 H8 121.3 . . ?
C21 B8 B2 58.43(11) . . ?
C21 B8 B3 105.12(13) . . ?
C21 B8 B7 58.27(11) . . ?
C21 B8 H8 125.1 . . ?
C21 B8 B9 105.15(14) . . ?
C7 C8 H8A 119.1 . . ?
C7 C8 C9 121.74(16) . . ?
C9 C8 H8A 119.1 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.96(15) . . ?
C10 C9 H9 119.5 . . ?
N2 B9 B3 123.84(13) . . ?
N2 B9 B5 125.38(13) . . ?
N2 B9 B7 119.96(13) . . ?
N2 B9 B8 121.51(13) . . ?
N2 B9 B10 121.86(14) . . ?
B5 B9 B3 58.82(10) . . ?
B5 B9 B7 106.47(12) . . ?
B5 B9 B8 105.57(12) . . ?
B7 B9 B3 107.07(12) . . ?
B8 B9 B3 59.35(10) . . ?
B8 B9 B7 59.57(11) . . ?
B10 B9 B3 107.44(12) . . ?
B10 B9 B5 60.27(10) . . ?
B10 B9 B7 59.08(10) . . ?
B10 B9 B8 106.53(13) . . ?
C2 B10 B5 58.40(10) . . ?
C2 B10 B6 58.19(11) . . ?
C2 B10 B7 103.75(14) . . ?
C2 B10 B9 104.98(13) . . ?
C2 B10 H10 125.2 . . ?
B5 B10 H10 121.9 . . ?
B6 B10 B5 107.21(14) . . ?
B6 B10 B9 108.55(14) . . ?
B6 B10 H10 121.9 . . ?
B7 B10 B5 107.69(14) . . ?
B7 B10 B6 59.35(12) . . ?
B7 B10 B9 60.93(10) . . ?
B7 B10 H10 122.6 . . ?
B9 B10 B5 59.99(10) . . ?
B9 B10 H10 121.5 . . ?
C5 C10 C1 120.01(15) . . ?
C9 C10 C1 121.35(15) . . ?
C9 C10 C5 118.63(14) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12 124.2 . . ?
C13 C12 N2 111.52(16) . . ?
C13 C12 H12 124.2 . . ?
C12 C13 H13 126.3 . . ?
C12 C13 C14 107.37(14) . . ?
C14 C13 H13 126.3 . . ?
C15 C14 C13 106.35(14) . . ?
C18 C14 C13 134.21(15) . . ?
C18 C14 C15 119.44(14) . . ?
N2 C15 C14 108.44(13) . . ?
C16 C15 N2 130.98(13) . . ?
C16 C15 C14 120.58(14) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.78(14) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C19 120.69(15) . . ?
C19 C17 H17 119.7 . . ?
C14 C18 H18 120.2 . . ?
C19 C18 C14 119.61(14) . . ?
C19 C18 H18 120.2 . . ?
O3 C19 C17 123.67(15) . . ?
C18 C19 O3 115.44(15) . . ?
C18 C19 C17 120.89(15) . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
B1 C21 B2 62.64(12) . . ?
B1 C21 B7 115.24(15) . . ?
B1 C21 B8 115.10(13) . . ?
B1 C21 H21 117.5 . . ?
B2 C21 H21 117.0 . . ?
B6 C21 B1 63.24(13) . . ?
B6 C21 B2 115.42(15) . . ?
B6 C21 B7 62.37(12) . . ?
B6 C21 B8 114.92(14) . . ?
B6 C21 H21 117.6 . . ?
B7 C21 B2 116.04(13) . . ?
B7 C21 B8 63.27(11) . . ?
B7 C21 H21 117.2 . . ?
B8 C21 B2 63.30(11) . . ?
B8 C21 H21 117.3 . . ?

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
O1 C1 O2 C11 0.7(3) . . . . ?
O1 C1 C10 C5 -0.4(2) . . . . ?
O1 C1 C10 C9 -179.62(17) . . . . ?
B1 C2 B4 B2 -40.48(13) . . . . ?
B1 C2 B4 B3 -103.25(15) . . . . ?
B1 C2 B4 B5 -142.74(14) . . . . ?
B1 C2 B5 B3 -3.99(17) . . . . ?
B1 C2 B5 B4 36.22(14) . . . . ?
B1 C2 B5 B9 -68.18(17) . . . . ?
B1 C2 B5 B10 -107.44(16) . . . . ?
B1 C2 B6 B7 102.98(17) . . . . ?
B1 C2 B6 B10 143.29(15) . . . . ?
B1 C2 B6 C21 42.39(13) . . . . ?
B1 C2 B10 B5 105.98(16) . . . . ?
B1 C2 B10 B6 -36.23(15) . . . . ?
B1 C2 B10 B7 3.46(18) . . . . ?
B1 C2 B10 B9 66.57(17) . . . . ?
B1 B2 B3 N1 -149.87(15) . . . . ?
B1 B2 B3 B4 -37.11(13) . . . . ?
B1 B2 B3 B5 0.50(17) . . . . ?
B1 B2 B3 B8 99.82(15) . . . . ?
B1 B2 B3 B9 62.87(17) . . . . ?
B1 B2 B4 C2 39.56(13) . . . . ?
B1 B2 B4 B3 138.70(14) . . . . ?
B1 B2 B4 B5 100.81(15) . . . . ?
B1 B2 B8 B3 -101.94(16) . . . . ?
B1 B2 B8 B7 0.68(18) . . . . ?
B1 B2 B8 B9 -63.52(16) . . . . ?
B1 B2 B8 C21 32.82(13) . . . . ?
B1 B2 C21 B6 -36.19(15) . . . . ?
B1 B2 C21 B7 -106.36(17) . . . . ?
B1 B2 C21 B8 -142.64(15) . . . . ?
B1 B4 B5 C2 -32.74(14) . . . . ?
B1 B4 B5 B3 101.78(15) . . . . ?
B1 B4 B5 B9 62.89(17) . . . . ?
B1 B4 B5 B10 -0.66(19) . . . . ?
B1 B6 B7 B8 0.33(19) . . . . ?
B1 B6 B7 B9 63.78(18) . . . . ?
B1 B6 B7 B10 100.81(15) . . . . ?
B1 B6 B7 C21 -32.47(13) . . . . ?
B1 B6 B10 C2 32.38(14) . . . . ?
B1 B6 B10 B5 -0.73(19) . . . . ?
B1 B6 B10 B7 -101.47(17) . . . . ?
B1 B6 B10 B9 -64.09(17) . . . . ?
B1 B6 C21 B2 35.96(14) . . . . ?
B1 B6 C21 B7 143.41(14) . . . . ?
B1 B6 C21 B8 106.83(15) . . . . ?
N1 C3 C4 C5 0.3(2) . . . . ?
N1 B3 B4 B1 144.54(16) . . . . ?
N1 B3 B4 C2 -154.46(15) . . . . ?
N1 B3 B4 B2 107.35(17) . . . . ?
N1 B3 B4 B5 -115.38(17) . . . . ?
N1 B3 B5 C2 149.95(15) . . . . ?
N1 B3 B5 B4 110.79(17) . . . . ?
N1 B3 B5 B9 -111.35(17) . . . . ?
N1 B3 B5 B10 -148.69(15) . . . . ?
N1 B3 B8 B2 -108.76(17) . . . . ?
N1 B3 B8 B7 151.27(14) . . . . ?
N1 B3 B8 B9 113.17(16) . . . . ?
N1 B3 B8 C21 -147.57(15) . . . . ?
N1 B3 B9 N2 1.0(2) . . . . ?
N1 B3 B9 B5 115.12(16) . . . . ?
N1 B3 B9 B7 -145.62(15) . . . . ?
N1 B3 B9 B8 -108.55(17) . . . . ?
N1 B3 B9 B10 152.21(15) . . . . ?
N1 C6 C7 C8 179.88(16) . . . . ?
C2 B1 B2 B3 -2.74(18) . . . . ?
C2 B1 B2 B4 -40.13(13) . . . . ?
C2 B1 B2 B8 60.70(17) . . . . ?
C2 B1 B2 C21 93.47(15) . . . . ?
C2 B1 B4 B2 133.45(14) . . . . ?
C2 B1 B4 B3 96.06(15) . . . . ?
C2 B1 B4 B5 32.93(13) . . . . ?
C2 B1 B6 B7 -96.37(15) . . . . ?
C2 B1 B6 B10 -32.64(13) . . . . ?
C2 B1 B6 C21 -129.04(14) . . . . ?
C2 B1 C21 B2 -100.99(14) . . . . ?
C2 B1 C21 B6 42.34(13) . . . . ?
C2 B1 C21 B7 6.62(18) . . . . ?
C2 B1 C21 B8 -64.21(18) . . . . ?
C2 B4 B5 B3 134.52(13) . . . . ?
C2 B4 B5 B9 95.63(13) . . . . ?
C2 B4 B5 B10 32.08(12) . . . . ?
C2 B5 B9 N2 -148.46(15) . . . . ?
C2 B5 B9 B3 99.91(13) . . . . ?
C2 B5 B9 B7 -0.39(17) . . . . ?
C2 B5 B9 B8 61.84(15) . . . . ?
C2 B5 B9 B10 -38.59(12) . . . . ?
C2 B5 B10 B6 33.03(13) . . . . ?
C2 B5 B10 B7 95.55(15) . . . . ?
C2 B5 B10 B9 134.90(14) . . . . ?
C2 B6 B7 B8 -60.72(18) . . . . ?
C2 B6 B7 B9 2.7(2) . . . . ?
C2 B6 B7 B10 39.76(13) . . . . ?
C2 B6 B7 C21 -93.53(15) . . . . ?
C2 B6 B10 B5 -33.12(13) . . . . ?
C2 B6 B10 B7 -133.86(15) . . . . ?
C2 B6 B10 B9 -96.47(14) . . . . ?
C2 B6 C21 B1 -42.24(12) . . . . ?
C2 B6 C21 B2 -6.27(19) . . . . ?
C2 B6 C21 B7 101.18(14) . . . . ?
C2 B6 C21 B8 64.59(17) . . . . ?
B2 B1 C2 B4 40.51(13) . . . . ?
B2 B1 C2 B5 4.26(18) . . . . ?
B2 B1 C2 B6 -102.54(16) . . . . ?
B2 B1 C2 B10 -66.44(17) . . . . ?
B2 B1 B4 C2 -133.45(14) . . . . ?
B2 B1 B4 B3 -37.39(14) . . . . ?
B2 B1 B4 B5 -100.52(15) . . . . ?
B2 B1 B6 C2 96.46(15) . . . . ?
B2 B1 B6 B7 0.09(19) . . . . ?
B2 B1 B6 B10 63.82(19) . . . . ?
B2 B1 B6 C21 -32.58(13) . . . . ?
B2 B1 C21 B6 143.33(15) . . . . ?
B2 B1 C21 B7 107.61(15) . . . . ?
B2 B1 C21 B8 36.78(15) . . . . ?
B2 B3 B4 B1 37.19(14) . . . . ?
B2 B3 B4 C2 98.19(14) . . . . ?
B2 B3 B4 B5 137.26(13) . . . . ?
B2 B3 B5 C2 1.93(15) . . . . ?
B2 B3 B5 B4 -37.23(12) . . . . ?
B2 B3 B5 B9 100.63(12) . . . . ?
B2 B3 B5 B10 63.29(15) . . . . ?
B2 B3 B8 B7 -99.97(15) . . . . ?
B2 B3 B8 B9 -138.07(14) . . . . ?
B2 B3 B8 C21 -38.81(13) . . . . ?
B2 B3 B9 N2 146.70(15) . . . . ?
B2 B3 B9 B5 -99.15(14) . . . . ?
B2 B3 B9 B7 0.11(17) . . . . ?
B2 B3 B9 B8 37.18(13) . . . . ?
B2 B3 B9 B10 -62.06(16) . . . . ?
B2 B4 B5 C2 -96.19(14) . . . . ?
B2 B4 B5 B3 38.33(12) . . . . ?
B2 B4 B5 B9 -0.56(17) . . . . ?
B2 B4 B5 B10 -64.11(17) . . . . ?
B2 B8 B9 N2 -151.23(14) . . . . ?
B2 B8 B9 B3 -37.90(12) . . . . ?
B2 B8 B9 B5 -0.08(16) . . . . ?
B2 B8 B9 B7 100.15(14) . . . . ?
B2 B8 B9 B10 62.90(15) . . . . ?
B2 B8 C21 B1 -36.53(16) . . . . ?
B2 B8 C21 B6 -107.22(16) . . . . ?
B2 B8 C21 B7 -143.47(15) . . . . ?
O2 C1 C10 C5 179.29(14) . . . . ?
O2 C1 C10 C9 0.1(2) . . . . ?
N2 B9 B10 C2 154.12(13) . . . . ?
N2 B9 B10 B5 115.48(15) . . . . ?
N2 B9 B10 B6 -144.94(14) . . . . ?
N2 B9 B10 B7 -108.25(16) . . . . ?
N2 C12 C13 C14 0.1(2) . . . . ?
N2 C15 C16 C17 -179.02(14) . . . . ?
C3 N1 B3 B2 -19.2(2) . . . . ?
C3 N1 B3 B4 -89.4(2) . . . . ?
C3 N1 B3 B5 -163.42(15) . . . . ?
C3 N1 B3 B8 51.2(2) . . . . ?
C3 N1 B3 B9 122.48(17) . . . . ?
C3 N1 C6 C5 0.92(17) . . . . ?
C3 N1 C6 C7 -178.41(17) . . . . ?
C3 C4 C5 C6 0.27(18) . . . . ?
C3 C4 C5 C10 -179.94(16) . . . . ?
B3 N1 C3 C4 176.37(15) . . . . ?
B3 N1 C6 C5 -176.01(14) . . . . ?
B3 N1 C6 C7 4.7(3) . . . . ?
B3 B2 B4 B1 -138.70(14) . . . . ?
B3 B2 B4 C2 -99.14(13) . . . . ?
B3 B2 B4 B5 -37.90(12) . . . . ?
B3 B2 B8 B7 102.62(14) . . . . ?
B3 B2 B8 B9 38.42(12) . . . . ?
B3 B2 B8 C21 134.76(15) . . . . ?
B3 B2 C21 B1 103.15(16) . . . . ?
B3 B2 C21 B6 66.96(19) . . . . ?
B3 B2 C21 B7 -3.2(2) . . . . ?
B3 B2 C21 B8 -39.49(13) . . . . ?
B3 B4 B5 C2 -134.52(13) . . . . ?
B3 B4 B5 B9 -38.89(11) . . . . ?
B3 B4 B5 B10 -102.44(13) . . . . ?
B3 B5 B9 N2 111.63(17) . . . . ?
B3 B5 B9 B7 -100.30(13) . . . . ?
B3 B5 B9 B8 -38.07(11) . . . . ?
B3 B5 B9 B10 -138.50(13) . . . . ?
B3 B5 B10 C2 -96.70(14) . . . . ?
B3 B5 B10 B6 -63.67(16) . . . . ?
B3 B5 B10 B7 -1.15(17) . . . . ?
B3 B5 B10 B9 38.20(12) . . . . ?
B3 B8 B9 N2 -113.33(16) . . . . ?
B3 B8 B9 B5 37.83(11) . . . . ?
B3 B8 B9 B7 138.06(13) . . . . ?
B3 B8 B9 B10 100.80(13) . . . . ?
B3 B8 C21 B1 3.2(2) . . . . ?
B3 B8 C21 B2 39.68(13) . . . . ?
B3 B8 C21 B6 -67.54(17) . . . . ?
B3 B8 C21 B7 -103.79(14) . . . . ?
B3 B9 B10 C2 2.19(16) . . . . ?
B3 B9 B10 B5 -36.46(11) . . . . ?
B3 B9 B10 B6 63.12(15) . . . . ?
B3 B9 B10 B7 99.82(13) . . . . ?
B4 B1 C2 B5 -36.25(13) . . . . ?
B4 B1 C2 B6 -143.05(15) . . . . ?
B4 B1 C2 B10 -106.95(15) . . . . ?
B4 B1 B2 B3 37.38(13) . . . . ?
B4 B1 B2 B8 100.83(15) . . . . ?
B4 B1 B2 C21 133.59(15) . . . . ?
B4 B1 B6 C2 32.98(14) . . . . ?
B4 B1 B6 B7 -63.39(19) . . . . ?
B4 B1 B6 B10 0.3(2) . . . . ?
B4 B1 B6 C21 -96.06(16) . . . . ?
B4 B1 C21 B2 -40.37(14) . . . . ?
B4 B1 C21 B6 102.96(16) . . . . ?
B4 B1 C21 B7 67.24(19) . . . . ?
B4 B1 C21 B8 -3.6(2) . . . . ?
B4 C2 B5 B3 -40.21(12) . . . . ?
B4 C2 B5 B9 -104.40(14) . . . . ?
B4 C2 B5 B10 -143.65(14) . . . . ?
B4 C2 B6 B1 -36.12(14) . . . . ?
B4 C2 B6 B7 66.86(18) . . . . ?
B4 C2 B6 B10 107.17(15) . . . . ?
B4 C2 B6 C21 6.27(18) . . . . ?
B4 C2 B10 B5 35.71(14) . . . . ?
B4 C2 B10 B6 -106.50(16) . . . . ?
B4 C2 B10 B7 -66.81(16) . . . . ?
B4 C2 B10 B9 -3.70(18) . . . . ?
B4 B2 B3 N1 -112.76(16) . . . . ?
B4 B2 B3 B5 37.60(12) . . . . ?
B4 B2 B3 B8 136.92(15) . . . . ?
B4 B2 B3 B9 99.97(14) . . . . ?
B4 B2 B8 B3 -38.68(13) . . . . ?
B4 B2 B8 B7 63.94(16) . . . . ?
B4 B2 B8 B9 -0.26(18) . . . . ?
B4 B2 B8 C21 96.08(16) . . . . ?
B4 B2 C21 B1 40.32(13) . . . . ?
B4 B2 C21 B6 4.13(19) . . . . ?
B4 B2 C21 B7 -66.04(18) . . . . ?
B4 B2 C21 B8 -102.32(14) . . . . ?
B4 B3 B5 C2 39.16(11) . . . . ?
B4 B3 B5 B9 137.86(12) . . . . ?
B4 B3 B5 B10 100.51(13) . . . . ?
B4 B3 B8 B2 37.49(14) . . . . ?
B4 B3 B8 B7 -62.48(16) . . . . ?
B4 B3 B8 B9 -100.58(14) . . . . ?
B4 B3 B8 C21 -1.32(17) . . . . ?
B4 B3 B9 N2 -151.44(14) . . . . ?
B4 B3 B9 B5 -37.29(12) . . . . ?
B4 B3 B9 B7 61.97(15) . . . . ?
B4 B3 B9 B8 99.04(13) . . . . ?
B4 B3 B9 B10 -0.20(16) . . . . ?
B4 B5 B9 N2 150.09(15) . . . . ?
B4 B5 B9 B3 38.46(12) . . . . ?
B4 B5 B9 B7 -61.84(16) . . . . ?
B4 B5 B9 B8 0.39(16) . . . . ?
B4 B5 B9 B10 -100.04(14) . . . . ?
B4 B5 B10 C2 -32.17(13) . . . . ?
B4 B5 B10 B6 0.86(18) . . . . ?
B4 B5 B10 B7 63.38(16) . . . . ?
B4 B5 B10 B9 102.73(14) . . . . ?
C4 C5 C6 N1 -0.75(16) . . . . ?
C4 C5 C6 C7 178.65(15) . . . . ?
C4 C5 C10 C1 1.9(3) . . . . ?
C4 C5 C10 C9 -178.84(17) . . . . ?
C5 C6 C7 C8 0.6(2) . . . . ?
B5 C2 B4 B1 142.74(14) . . . . ?
B5 C2 B4 B2 102.26(14) . . . . ?
B5 C2 B4 B3 39.49(12) . . . . ?
B5 C2 B6 B1 -106.17(17) . . . . ?
B5 C2 B6 B7 -3.2(2) . . . . ?
B5 C2 B6 B10 37.12(14) . . . . ?
B5 C2 B6 C21 -63.78(18) . . . . ?
B5 C2 B10 B6 -142.21(15) . . . . ?
B5 C2 B10 B7 -102.52(14) . . . . ?
B5 C2 B10 B9 -39.41(12) . . . . ?
B5 B3 B4 B1 -100.07(16) . . . . ?
B5 B3 B4 C2 -39.07(12) . . . . ?
B5 B3 B4 B2 -137.26(13) . . . . ?
B5 B3 B8 B2 99.85(14) . . . . ?
B5 B3 B8 B7 -0.12(17) . . . . ?
B5 B3 B8 B9 -38.22(11) . . . . ?
B5 B3 B8 C21 61.04(16) . . . . ?
B5 B3 B9 N2 -114.15(16) . . . . ?
B5 B3 B9 B7 99.26(13) . . . . ?
B5 B3 B9 B8 136.33(13) . . . . ?
B5 B3 B9 B10 37.09(12) . . . . ?
B5 B9 B10 C2 38.65(12) . . . . ?
B5 B9 B10 B6 99.58(14) . . . . ?
B5 B9 B10 B7 136.28(14) . . . . ?
C6 N1 C3 C4 -0.77(19) . . . . ?
C6 N1 B3 B2 157.18(15) . . . . ?
C6 N1 B3 B4 87.1(2) . . . . ?
C6 N1 B3 B5 13.0(2) . . . . ?
C6 N1 B3 B8 -132.41(16) . . . . ?
C6 N1 B3 B9 -61.1(2) . . . . ?
C6 C5 C10 C1 -178.30(13) . . . . ?
C6 C5 C10 C9 0.9(2) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
B6 B1 C2 B4 143.05(15) . . . . ?
B6 B1 C2 B5 106.80(15) . . . . ?
B6 B1 C2 B10 36.10(14) . . . . ?
B6 B1 B2 B3 -63.93(17) . . . . ?
B6 B1 B2 B4 -101.31(16) . . . . ?
B6 B1 B2 B8 -0.48(19) . . . . ?
B6 B1 B2 C21 32.28(13) . . . . ?
B6 B1 B4 C2 -32.73(14) . . . . ?
B6 B1 B4 B2 100.72(17) . . . . ?
B6 B1 B4 B3 63.3(2) . . . . ?
B6 B1 B4 B5 0.2(2) . . . . ?
B6 B1 C21 B2 -143.33(15) . . . . ?
B6 B1 C21 B7 -35.72(14) . . . . ?
B6 B1 C21 B8 -106.55(16) . . . . ?
B6 C2 B4 B1 36.35(14) . . . . ?
B6 C2 B4 B2 -4.13(18) . . . . ?
B6 C2 B4 B3 -66.90(17) . . . . ?
B6 C2 B4 B5 -106.39(15) . . . . ?
B6 C2 B5 B3 66.48(17) . . . . ?
B6 C2 B5 B4 106.68(17) . . . . ?
B6 C2 B5 B9 2.28(19) . . . . ?
B6 C2 B5 B10 -36.97(15) . . . . ?
B6 C2 B10 B5 142.21(15) . . . . ?
B6 C2 B10 B7 39.69(13) . . . . ?
B6 C2 B10 B9 102.80(15) . . . . ?
B6 B7 B8 B2 -0.63(18) . . . . ?
B6 B7 B8 B3 63.31(17) . . . . ?
B6 B7 B8 B9 101.79(14) . . . . ?
B6 B7 B8 C21 -32.83(13) . . . . ?
B6 B7 B9 N2 148.68(15) . . . . ?
B6 B7 B9 B3 -63.18(17) . . . . ?
B6 B7 B9 B5 -1.47(19) . . . . ?
B6 B7 B9 B8 -100.16(16) . . . . ?
B6 B7 B9 B10 37.28(14) . . . . ?
B6 B7 B10 C2 -39.11(12) . . . . ?
B6 B7 B10 B5 -99.90(14) . . . . ?
B6 B7 B10 B9 -138.81(14) . . . . ?
B6 B7 C21 B1 36.04(14) . . . . ?
B6 B7 C21 B2 106.46(17) . . . . ?
B6 B7 C21 B8 142.76(14) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
B7 B6 B10 C2 133.86(15) . . . . ?
B7 B6 B10 B5 100.74(14) . . . . ?
B7 B6 B10 B9 37.38(12) . . . . ?
B7 B6 C21 B1 -143.41(14) . . . . ?
B7 B6 C21 B2 -107.45(15) . . . . ?
B7 B6 C21 B8 -36.58(13) . . . . ?
B7 B8 B9 N2 108.62(16) . . . . ?
B7 B8 B9 B3 -138.06(13) . . . . ?
B7 B8 B9 B5 -100.23(13) . . . . ?
B7 B8 B9 B10 -37.26(12) . . . . ?
B7 B8 C21 B1 106.94(17) . . . . ?
B7 B8 C21 B2 143.47(15) . . . . ?
B7 B8 C21 B6 36.24(14) . . . . ?
B7 B9 B10 C2 -97.63(14) . . . . ?
B7 B9 B10 B5 -136.28(14) . . . . ?
B7 B9 B10 B6 -36.69(13) . . . . ?
B8 B2 B3 N1 110.32(17) . . . . ?
B8 B2 B3 B4 -136.92(15) . . . . ?
B8 B2 B3 B5 -99.32(13) . . . . ?
B8 B2 B3 B9 -36.95(13) . . . . ?
B8 B2 B4 B1 -100.31(15) . . . . ?
B8 B2 B4 C2 -60.75(16) . . . . ?
B8 B2 B4 B3 38.40(12) . . . . ?
B8 B2 B4 B5 0.50(18) . . . . ?
B8 B2 C21 B1 142.64(15) . . . . ?
B8 B2 C21 B6 106.45(16) . . . . ?
B8 B2 C21 B7 36.28(15) . . . . ?
B8 B3 B4 B1 -0.74(19) . . . . ?
B8 B3 B4 C2 60.26(16) . . . . ?
B8 B3 B4 B2 -37.93(13) . . . . ?
B8 B3 B4 B5 99.33(13) . . . . ?
B8 B3 B5 C2 -60.57(14) . . . . ?
B8 B3 B5 B4 -99.74(13) . . . . ?
B8 B3 B5 B9 38.12(11) . . . . ?
B8 B3 B5 B10 0.78(16) . . . . ?
B8 B3 B9 N2 109.52(17) . . . . ?
B8 B3 B9 B5 -136.33(13) . . . . ?
B8 B3 B9 B7 -37.07(12) . . . . ?
B8 B3 B9 B10 -99.24(14) . . . . ?
B8 B7 B9 N2 -111.16(16) . . . . ?
B8 B7 B9 B3 36.97(12) . . . . ?
B8 B7 B9 B5 98.69(14) . . . . ?
B8 B7 B9 B10 137.43(14) . . . . ?
B8 B7 B10 C2 61.84(15) . . . . ?
B8 B7 B10 B5 1.05(17) . . . . ?
B8 B7 B10 B6 100.95(15) . . . . ?
B8 B7 B10 B9 -37.87(12) . . . . ?
B8 B7 C21 B1 -106.71(15) . . . . ?
B8 B7 C21 B2 -36.29(15) . . . . ?
B8 B7 C21 B6 -142.76(14) . . . . ?
B8 B9 B10 C2 -60.15(15) . . . . ?
B8 B9 B10 B5 -98.80(13) . . . . ?
B8 B9 B10 B6 0.78(16) . . . . ?
B8 B9 B10 B7 37.48(12) . . . . ?
C8 C9 C10 C1 179.04(16) . . . . ?
C8 C9 C10 C5 -0.2(3) . . . . ?
B9 N2 C12 C13 -175.00(16) . . . . ?
B9 N2 C15 C14 174.83(14) . . . . ?
B9 N2 C15 C16 -4.7(3) . . . . ?
B9 B3 B4 B1 -62.87(17) . . . . ?
B9 B3 B4 C2 -1.87(16) . . . . ?
B9 B3 B4 B2 -100.06(13) . . . . ?
B9 B3 B4 B5 37.20(11) . . . . ?
B9 B3 B5 C2 -98.70(12) . . . . ?
B9 B3 B5 B4 -137.86(12) . . . . ?
B9 B3 B5 B10 -37.34(11) . . . . ?
B9 B3 B8 B2 138.07(14) . . . . ?
B9 B3 B8 B7 38.10(12) . . . . ?
B9 B3 B8 C21 99.26(14) . . . . ?
B9 B5 B10 C2 -134.90(14) . . . . ?
B9 B5 B10 B6 -101.87(15) . . . . ?
B9 B5 B10 B7 -39.35(12) . . . . ?
B9 B7 B8 B2 -102.42(14) . . . . ?
B9 B7 B8 B3 -38.48(12) . . . . ?
B9 B7 B8 C21 -134.63(13) . . . . ?
B9 B7 B10 C2 99.70(13) . . . . ?
B9 B7 B10 B5 38.92(12) . . . . ?
B9 B7 B10 B6 138.81(14) . . . . ?
B9 B7 C21 B1 -67.14(17) . . . . ?
B9 B7 C21 B2 3.3(2) . . . . ?
B9 B7 C21 B6 -103.18(14) . . . . ?
B9 B7 C21 B8 39.57(12) . . . . ?
B9 B8 C21 B1 67.01(18) . . . . ?
B9 B8 C21 B2 103.54(14) . . . . ?
B9 B8 C21 B6 -3.68(18) . . . . ?
B9 B8 C21 B7 -39.93(12) . . . . ?
B10 C2 B4 B1 106.82(16) . . . . ?
B10 C2 B4 B2 66.34(17) . . . . ?
B10 C2 B4 B3 3.57(18) . . . . ?
B10 C2 B4 B5 -35.92(14) . . . . ?
B10 C2 B5 B3 103.45(13) . . . . ?
B10 C2 B5 B4 143.65(14) . . . . ?
B10 C2 B5 B9 39.25(12) . . . . ?
B10 C2 B6 B1 -143.29(15) . . . . ?
B10 C2 B6 B7 -40.31(14) . . . . ?
B10 C2 B6 C21 -100.90(14) . . . . ?
B10 B5 B9 N2 -109.87(18) . . . . ?
B10 B5 B9 B3 138.50(13) . . . . ?
B10 B5 B9 B7 38.20(13) . . . . ?
B10 B5 B9 B8 100.43(13) . . . . ?
B10 B6 B7 B8 -100.48(14) . . . . ?
B10 B6 B7 B9 -37.03(13) . . . . ?
B10 B6 B7 C21 -133.28(14) . . . . ?
B10 B6 C21 B1 -102.69(14) . . . . ?
B10 B6 C21 B2 -66.73(18) . . . . ?
B10 B6 C21 B7 40.73(12) . . . . ?
B10 B6 C21 B8 4.14(18) . . . . ?
B10 B7 B8 B2 -64.52(16) . . . . ?
B10 B7 B8 B3 -0.59(17) . . . . ?
B10 B7 B8 B9 37.90(12) . . . . ?
B10 B7 B8 C21 -96.73(14) . . . . ?
B10 B7 B9 N2 111.40(17) . . . . ?
B10 B7 B9 B3 -100.46(13) . . . . ?
B10 B7 B9 B5 -38.74(13) . . . . ?
B10 B7 B9 B8 -137.43(14) . . . . ?
B10 B7 C21 B1 -4.90(18) . . . . ?
B10 B7 C21 B2 65.52(19) . . . . ?
B10 B7 C21 B6 -40.94(12) . . . . ?
B10 B7 C21 B8 101.82(13) . . . . ?
C10 C1 O2 C11 -179.02(16) . . . . ?
C10 C5 C6 N1 179.43(13) . . . . ?
C10 C5 C6 C7 -1.2(2) . . . . ?
C12 N2 B9 B3 -86.3(2) . . . . ?
C12 N2 B9 B5 -159.57(16) . . . . ?
C12 N2 B9 B7 56.3(2) . . . . ?
C12 N2 B9 B8 -14.3(2) . . . . ?
C12 N2 B9 B10 126.39(17) . . . . ?
C12 N2 C15 C14 0.74(17) . . . . ?
C12 N2 C15 C16 -178.75(16) . . . . ?
C12 C13 C14 C15 0.4(2) . . . . ?
C12 C13 C14 C18 179.94(18) . . . . ?
C13 C14 C15 N2 -0.71(17) . . . . ?
C13 C14 C15 C16 178.84(14) . . . . ?
C13 C14 C18 C19 179.98(18) . . . . ?
C14 C15 C16 C17 1.5(2) . . . . ?
C14 C18 C19 O3 -178.33(14) . . . . ?
C14 C18 C19 C17 1.0(2) . . . . ?
C15 N2 B9 B3 100.52(19) . . . . ?
C15 N2 B9 B5 27.3(2) . . . . ?
C15 N2 B9 B7 -116.89(17) . . . . ?
C15 N2 B9 B8 172.53(14) . . . . ?
C15 N2 B9 B10 -46.8(2) . . . . ?
C15 N2 C12 C13 -0.5(2) . . . . ?
C15 C14 C18 C19 -0.5(2) . . . . ?
C15 C16 C17 C19 -1.0(2) . . . . ?
C16 C17 C19 O3 179.06(15) . . . . ?
C16 C17 C19 C18 -0.2(2) . . . . ?
C18 C14 C15 N2 179.67(13) . . . . ?
C18 C14 C15 C16 -0.8(2) . . . . ?
C20 O3 C19 C17 16.4(3) . . . . ?
C20 O3 C19 C18 -164.28(16) . . . . ?
C21 B1 C2 B4 100.90(14) . . . . ?
C21 B1 C2 B5 64.65(16) . . . . ?
C21 B1 C2 B6 -42.15(13) . . . . ?
C21 B1 C2 B10 -6.05(18) . . . . ?
C21 B1 B2 B3 -96.21(14) . . . . ?
C21 B1 B2 B4 -133.59(15) . . . . ?
C21 B1 B2 B8 -32.76(13) . . . . ?
C21 B1 B4 C2 -93.57(15) . . . . ?
C21 B1 B4 B2 39.88(14) . . . . ?
C21 B1 B4 B3 2.5(2) . . . . ?
C21 B1 B4 B5 -60.64(19) . . . . ?
C21 B1 B6 C2 129.04(14) . . . . ?
C21 B1 B6 B7 32.67(13) . . . . ?
C21 B1 B6 B10 96.40(15) . . . . ?
C21 B2 B3 N1 148.97(15) . . . . ?
C21 B2 B3 B4 -98.27(16) . . . . ?
C21 B2 B3 B5 -60.66(16) . . . . ?
C21 B2 B3 B8 38.66(13) . . . . ?
C21 B2 B3 B9 1.71(18) . . . . ?
C21 B2 B4 B1 -39.54(13) . . . . ?
C21 B2 B4 C2 0.02(16) . . . . ?
C21 B2 B4 B3 99.16(14) . . . . ?
C21 B2 B4 B5 61.26(16) . . . . ?
C21 B2 B8 B3 -134.76(15) . . . . ?
C21 B2 B8 B7 -32.14(13) . . . . ?
C21 B2 B8 B9 -96.34(15) . . . . ?
C21 B6 B7 B8 32.80(12) . . . . ?
C21 B6 B7 B9 96.25(15) . . . . ?
C21 B6 B7 B10 133.28(14) . . . . ?
C21 B6 B10 C2 93.63(14) . . . . ?
C21 B6 B10 B5 60.52(16) . . . . ?
C21 B6 B10 B7 -40.22(13) . . . . ?
C21 B6 B10 B9 -2.84(17) . . . . ?
C21 B7 B8 B2 32.20(12) . . . . ?
C21 B7 B8 B3 96.14(14) . . . . ?
C21 B7 B8 B9 134.63(13) . . . . ?
C21 B7 B9 N2 -150.03(15) . . . . ?
C21 B7 B9 B3 -1.89(17) . . . . ?
C21 B7 B9 B5 59.82(16) . . . . ?
C21 B7 B9 B8 -38.86(12) . . . . ?
C21 B7 B9 B10 98.57(14) . . . . ?
C21 B7 B10 C2 0.81(16) . . . . ?
C21 B7 B10 B5 -59.97(15) . . . . ?
C21 B7 B10 B6 39.93(13) . . . . ?
C21 B7 B10 B9 -98.89(13) . . . . ?
C21 B8 B9 N2 147.45(14) . . . . ?
C21 B8 B9 B3 -99.22(14) . . . . ?
C21 B8 B9 B5 -61.39(14) . . . . ?
C21 B8 B9 B7 38.84(12) . . . . ?
C21 B8 B9 B10 1.58(15) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
