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

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

data_180622_zk_cu_n3
_database_code_depnum_ccdc_archive 'CCDC 2413796'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2024-12-31 deposited with the CCDC.	2025-02-11 downloaded from the CCDC.
;
_audit_creation_date             2024-12-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H61 B11 Cu N3 P2'
_chemical_formula_sum            'C28 H61 B11 Cu N3 P2'
_chemical_formula_weight         684.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h n o  cu'
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'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 '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                   10.6546(10)
_cell_length_b                   12.1371(11)
_cell_length_c                   16.1366(12)
_cell_angle_alpha                80.076(7)
_cell_angle_beta                 84.718(7)
_cell_angle_gamma                73.091(8)
_cell_volume                     1964.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3437
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.3090
_cell_measurement_theta_min      3.0176
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.769
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12484
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.024
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00   58.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega  -78.00   14.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -38.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00   68.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   77.0000 -150.0000 90
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0584599000
_diffrn_orient_matrix_UB_12      -0.0459067000
_diffrn_orient_matrix_UB_13      0.0079674000
_diffrn_orient_matrix_UB_21      -0.0022014000
_diffrn_orient_matrix_UB_22      -0.0160743000
_diffrn_orient_matrix_UB_23      -0.0399552000
_diffrn_orient_matrix_UB_31      0.0377973000
_diffrn_orient_matrix_UB_32      0.0381355000
_diffrn_orient_matrix_UB_33      -0.0183118000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5595
_reflns_number_total             7163
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.032
_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)+(0.0421P)²+0.4270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1099
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C17(H17), C20(H20), C23(H23), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C)
2.e Boron cage BH refined with riding coordinates:
 C1(H1), B2(H2), B3(H3A), B4(H4), B5(H5), B6(H6A), B7(H7A), B8(H8A), B9(H9A),
 B10(H10A), B11(H11A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cu1 Cu 0.13544(3) 0.30145(2) 0.28396(2) 0.03504(12) Uani 1 1 d . . . . .
P1 P -0.06419(6) 0.33517(6) 0.22777(5) 0.03583(18) Uani 1 1 d . . . . .
P2 P 0.22542(7) 0.20032(6) 0.40737(5) 0.03851(18) Uani 1 1 d . . . . .
N1 N 0.27438(19) 0.31460(16) 0.18757(13) 0.0328(5) Uani 1 1 d . . . . .
N2 N 0.3175(2) 0.22485(16) 0.14572(14) 0.0366(5) Uani 1 1 d . . . . .
N3 N 0.4057(2) 0.25081(16) 0.08753(14) 0.0354(5) Uani 1 1 d . . . . .
C1 C 0.2343(3) 0.7559(2) 0.2708(2) 0.0493(7) Uani 1 1 d . . . . .
H1 H 0.210236 0.837143 0.297827 0.059 Uiso 1 1 calc R U . . .
C2 C 0.3355(2) 0.39928(19) 0.15547(17) 0.0324(6) Uani 1 1 d . . . . .
C3 C 0.4190(3) 0.3567(2) 0.09155(18) 0.0384(6) Uani 1 1 d . . . . .
H3 H 0.474316 0.393903 0.057342 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4695(3) 0.1696(2) 0.02872(18) 0.0415(7) Uani 1 1 d . . . . .
H4A H 0.503009 0.212190 -0.020606 0.050 Uiso 1 1 calc R U . . .
H4B H 0.404303 0.138478 0.010481 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5814(3) 0.0691(2) 0.06577(18) 0.0392(6) Uani 1 1 d . . . . .
C6 C 0.7073(3) 0.0529(2) 0.0306(2) 0.0554(8) Uani 1 1 d . . . . .
H6 H 0.724416 0.105646 -0.014987 0.067 Uiso 1 1 calc R U . . .
C7 C 0.8087(3) -0.0417(3) 0.0627(3) 0.0697(10) Uani 1 1 d . . . . .
H7 H 0.893126 -0.052385 0.038459 0.084 Uiso 1 1 calc R U . . .
C8 C 0.7843(4) -0.1190(3) 0.1300(3) 0.0700(10) Uani 1 1 d . . . . .
H8 H 0.852259 -0.181862 0.151998 0.084 Uiso 1 1 calc R U . . .
C9 C 0.6601(4) -0.1039(3) 0.1650(2) 0.0684(10) Uani 1 1 d . . . . .
H9 H 0.643592 -0.156620 0.210749 0.082 Uiso 1 1 calc R U . . .
C10 C 0.5583(3) -0.0104(2) 0.1327(2) 0.0540(8) Uani 1 1 d . . . . .
H10 H 0.473723 -0.001376 0.156478 0.065 Uiso 1 1 calc R U . . .
C11 C -0.0581(3) 0.3929(3) 0.11297(18) 0.0485(7) Uani 1 1 d . . . . .
H11 H -0.006091 0.448649 0.107282 0.058 Uiso 1 1 calc R U . . .
C12 C 0.0184(3) 0.2990(3) 0.0607(2) 0.0701(10) Uani 1 1 d . . . . .
H12A H 0.097070 0.253376 0.088396 0.105 Uiso 1 1 calc R U . . .
H12B H 0.041128 0.335214 0.005959 0.105 Uiso 1 1 calc R U . . .
H12C H -0.034891 0.249348 0.055026 0.105 Uiso 1 1 calc R U . . .
C13 C -0.1880(3) 0.4611(3) 0.0721(2) 0.0729(10) Uani 1 1 d . . . . .
H13A H -0.245416 0.411884 0.077931 0.109 Uiso 1 1 calc R U . . .
H13B H -0.171318 0.486113 0.013427 0.109 Uiso 1 1 calc R U . . .
H13C H -0.228642 0.527852 0.099335 0.109 Uiso 1 1 calc R U . . .
C14 C -0.1191(3) 0.2007(2) 0.2435(2) 0.0555(8) Uani 1 1 d . . . . .
H14 H -0.143267 0.187459 0.303708 0.067 Uiso 1 1 calc R U . . .
C15 C -0.0078(4) 0.0927(3) 0.2285(3) 0.0812(12) Uani 1 1 d . . . . .
H15A H 0.012656 0.094747 0.169137 0.122 Uiso 1 1 calc R U . . .
H15B H -0.034749 0.023980 0.250484 0.122 Uiso 1 1 calc R U . . .
H15C H 0.068474 0.091392 0.256380 0.122 Uiso 1 1 calc R U . . .
C16 C -0.2434(4) 0.2092(3) 0.1985(3) 0.0865(13) Uani 1 1 d . . . . .
H16A H -0.313033 0.274316 0.213114 0.130 Uiso 1 1 calc R U . . .
H16B H -0.269127 0.138828 0.215637 0.130 Uiso 1 1 calc R U . . .
H16C H -0.225670 0.219692 0.138697 0.130 Uiso 1 1 calc R U . . .
C17 C -0.2078(3) 0.4423(2) 0.26954(19) 0.0446(7) Uani 1 1 d . . . . .
H17 H -0.281804 0.452160 0.234465 0.053 Uiso 1 1 calc R U . . .
C18 C -0.1808(3) 0.5607(2) 0.2615(2) 0.0643(9) Uani 1 1 d . . . . .
H18A H -0.113063 0.555331 0.298574 0.096 Uiso 1 1 calc R U . . .
H18B H -0.259523 0.617671 0.276454 0.096 Uiso 1 1 calc R U . . .
H18C H -0.152973 0.583630 0.204496 0.096 Uiso 1 1 calc R U . . .
C19 C -0.2498(3) 0.4050(3) 0.3600(2) 0.0645(9) Uani 1 1 d . . . . .
H19A H -0.272613 0.333277 0.364082 0.097 Uiso 1 1 calc R U . . .
H19B H -0.324482 0.464204 0.377102 0.097 Uiso 1 1 calc R U . . .
H19C H -0.178774 0.393883 0.395932 0.097 Uiso 1 1 calc R U . . .
C20 C 0.2701(3) 0.2956(3) 0.4704(2) 0.0590(9) Uani 1 1 d . . . . .
H20 H 0.318156 0.341118 0.430591 0.071 Uiso 1 1 calc R U . . .
C21 C 0.1488(4) 0.3860(3) 0.5002(2) 0.0759(11) Uani 1 1 d . . . . .
H21A H 0.089313 0.416809 0.455239 0.114 Uiso 1 1 calc R U . . .
H21B H 0.175127 0.448046 0.516594 0.114 Uiso 1 1 calc R U . . .
H21C H 0.105976 0.349614 0.547467 0.114 Uiso 1 1 calc R U . . .
C22 C 0.3638(5) 0.2372(4) 0.5424(3) 0.1140(18) Uani 1 1 d . . . . .
H22A H 0.318899 0.198705 0.587321 0.171 Uiso 1 1 calc R U . . .
H22B H 0.392187 0.295350 0.562939 0.171 Uiso 1 1 calc R U . . .
H22C H 0.438708 0.181196 0.521993 0.171 Uiso 1 1 calc R U . . .
C23 C 0.1296(3) 0.1110(3) 0.4749(2) 0.0641(9) Uani 1 1 d . . . . .
H23 H 0.116944 0.058223 0.438806 0.077 Uiso 1 1 calc R U . . .
C24 C -0.0061(4) 0.1784(4) 0.4991(3) 0.0972(14) Uani 1 1 d . . . . .
H24A H -0.001697 0.229431 0.537319 0.146 Uiso 1 1 calc R U . . .
H24B H -0.054504 0.125409 0.525856 0.146 Uiso 1 1 calc R U . . .
H24C H -0.049491 0.223594 0.449570 0.146 Uiso 1 1 calc R U . . .
C25 C 0.1979(5) 0.0304(4) 0.5516(3) 0.127(2) Uani 1 1 d . . . . .
H25A H 0.282586 -0.015710 0.534142 0.191 Uiso 1 1 calc R U . . .
H25B H 0.145516 -0.019985 0.576889 0.191 Uiso 1 1 calc R U . . .
H25C H 0.208172 0.076472 0.591935 0.191 Uiso 1 1 calc R U . . .
C26 C 0.3822(3) 0.0895(2) 0.3881(2) 0.0541(8) Uani 1 1 d . . . . .
H26 H 0.415386 0.048236 0.442979 0.065 Uiso 1 1 calc R U . . .
C27 C 0.4856(3) 0.1448(3) 0.3426(2) 0.0770(11) Uani 1 1 d . . . . .
H27A H 0.456969 0.183114 0.287634 0.116 Uiso 1 1 calc R U . . .
H27B H 0.566933 0.085419 0.337275 0.116 Uiso 1 1 calc R U . . .
H27C H 0.498143 0.200624 0.374186 0.116 Uiso 1 1 calc R U . . .
C28 C 0.3590(4) 0.0000(3) 0.3394(2) 0.0722(10) Uani 1 1 d . . . . .
H28A H 0.303558 -0.041799 0.373116 0.108 Uiso 1 1 calc R U . . .
H28B H 0.441595 -0.053715 0.326609 0.108 Uiso 1 1 calc R U . . .
H28C H 0.317271 0.039393 0.288041 0.108 Uiso 1 1 calc R U . . .
B2 B 0.3421(3) 0.7428(3) 0.1867(2) 0.0466(8) Uani 1 1 d . . . . .
H2 H 0.389884 0.809868 0.157249 0.056 Uiso 1 1 calc R U . . .
B3 B 0.1724(3) 0.7621(2) 0.1762(2) 0.0429(8) Uani 1 1 d . . . . .
H3A H 0.110480 0.841230 0.139854 0.051 Uiso 1 1 calc R U . . .
B4 B 0.1116(3) 0.6923(3) 0.2701(2) 0.0429(8) Uani 1 1 d . . . . .
H4 H 0.010341 0.725848 0.294859 0.051 Uiso 1 1 calc R U . . .
B5 B 0.2443(4) 0.6299(3) 0.3384(2) 0.0493(9) Uani 1 1 d . . . . .
H5 H 0.228564 0.623172 0.407242 0.059 Uiso 1 1 calc R U . . .
B6 B 0.3867(3) 0.6616(3) 0.2861(3) 0.0528(9) Uani 1 1 d . . . . .
H6A H 0.463196 0.675569 0.321076 0.063 Uiso 1 1 calc R U . . .
B7 B 0.4245(3) 0.5924(3) 0.1952(2) 0.0436(8) Uani 1 1 d . . . . .
H7A H 0.525980 0.560058 0.170606 0.052 Uiso 1 1 calc R U . . .
B8 B 0.2919(3) 0.6547(2) 0.1265(2) 0.0382(7) Uani 1 1 d . . . . .
H8A H 0.307677 0.662572 0.057618 0.046 Uiso 1 1 calc R U . . .
B9 B 0.1477(3) 0.6238(2) 0.1790(2) 0.0347(7) Uani 1 1 d . . . . .
H9A H 0.069904 0.611900 0.144042 0.042 Uiso 1 1 calc R U . . .
B10 B 0.1933(3) 0.5413(2) 0.2793(2) 0.0375(7) Uani 1 1 d . . . . .
H10A H 0.144867 0.475111 0.309588 0.045 Uiso 1 1 calc R U . . .
B11 B 0.3639(3) 0.5224(3) 0.2899(2) 0.0441(8) Uani 1 1 d . . . . .
H11A H 0.426376 0.444434 0.327069 0.053 Uiso 1 1 calc R U . . .
B12 B 0.3042(3) 0.5177(2) 0.1918(2) 0.0342(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2878(7) . ?
Cu1 P2 2.2838(8) . ?
Cu1 N1 2.065(2) . ?
P1 C11 1.867(3) . ?
P1 C14 1.858(3) . ?
P1 C17 1.855(3) . ?
P2 C20 1.848(3) . ?
P2 C23 1.853(3) . ?
P2 C26 1.854(3) . ?
N1 N2 1.326(3) . ?
N1 C2 1.376(3) . ?
N2 N3 1.332(3) . ?
N3 C3 1.346(3) . ?
N3 C4 1.465(3) . ?
C1 H1 1.1000 . ?
C1 B2 1.693(5) . ?
C1 B3 1.699(4) . ?
C1 B4 1.702(4) . ?
C1 B5 1.701(4) . ?
C1 B6 1.704(5) . ?
C2 C3 1.367(4) . ?
C2 B12 1.580(4) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.517(3) . ?
C5 C6 1.380(4) . ?
C5 C10 1.374(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.364(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9800 . ?
C11 C12 1.529(4) . ?
C11 C13 1.533(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.529(4) . ?
C14 C16 1.538(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.528(4) . ?
C17 C19 1.518(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C21 1.532(5) . ?
C20 C22 1.539(4) . ?
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 H23 0.9800 . ?
C23 C24 1.493(5) . ?
C23 C25 1.535(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.522(4) . ?
C26 C28 1.531(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
B2 H2 1.1000 . ?
B2 B3 1.775(4) . ?
B2 B6 1.759(5) . ?
B2 B7 1.768(4) . ?
B2 B8 1.778(4) . ?
B3 H3A 1.1000 . ?
B3 B4 1.770(5) . ?
B3 B8 1.780(4) . ?
B3 B9 1.766(4) . ?
B4 H4 1.1000 . ?
B4 B5 1.779(5) . ?
B4 B9 1.769(5) . ?
B4 B10 1.772(4) . ?
B5 H5 1.1000 . ?
B5 B6 1.776(5) . ?
B5 B10 1.775(4) . ?
B5 B11 1.772(5) . ?
B6 H6A 1.1000 . ?
B6 B7 1.771(5) . ?
B6 B11 1.765(4) . ?
B7 H7A 1.1000 . ?
B7 B8 1.782(4) . ?
B7 B11 1.778(5) . ?
B7 B12 1.782(4) . ?
B8 H8A 1.1000 . ?
B8 B9 1.790(4) . ?
B8 B12 1.786(4) . ?
B9 H9A 1.1000 . ?
B9 B10 1.778(4) . ?
B9 B12 1.790(4) . ?
B10 H10A 1.1000 . ?
B10 B11 1.785(4) . ?
B10 B12 1.763(4) . ?
B11 H11A 1.1000 . ?
B11 B12 1.775(4) . ?

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
P2 Cu1 P1 133.72(3) . . ?
N1 Cu1 P1 109.14(6) . . ?
N1 Cu1 P2 112.97(6) . . ?
C11 P1 Cu1 110.84(9) . . ?
C14 P1 Cu1 111.50(10) . . ?
C14 P1 C11 109.33(15) . . ?
C17 P1 Cu1 118.56(9) . . ?
C17 P1 C11 103.24(13) . . ?
C17 P1 C14 102.67(13) . . ?
C20 P2 Cu1 111.89(10) . . ?
C20 P2 C23 109.57(17) . . ?
C20 P2 C26 104.46(15) . . ?
C23 P2 Cu1 116.50(11) . . ?
C23 P2 C26 101.92(15) . . ?
C26 P2 Cu1 111.42(10) . . ?
N2 N1 Cu1 116.55(15) . . ?
N2 N1 C2 110.0(2) . . ?
C2 N1 Cu1 133.43(17) . . ?
N1 N2 N3 106.72(18) . . ?
N2 N3 C3 110.6(2) . . ?
N2 N3 C4 120.12(19) . . ?
C3 N3 C4 129.3(2) . . ?
B2 C1 H1 117.7 . . ?
B2 C1 B3 63.08(19) . . ?
B2 C1 B4 115.0(2) . . ?
B2 C1 B5 114.7(2) . . ?
B2 C1 B6 62.4(2) . . ?
B3 C1 H1 117.5 . . ?
B3 C1 B4 62.71(18) . . ?
B3 C1 B5 115.0(2) . . ?
B3 C1 B6 114.9(2) . . ?
B4 C1 H1 117.4 . . ?
B4 C1 B6 115.2(2) . . ?
B5 C1 H1 117.5 . . ?
B5 C1 B4 63.03(18) . . ?
B5 C1 B6 62.9(2) . . ?
B6 C1 H1 117.7 . . ?
N1 C2 B12 122.1(2) . . ?
C3 C2 N1 105.7(2) . . ?
C3 C2 B12 132.2(2) . . ?
N3 C3 C2 106.9(2) . . ?
N3 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
N3 C4 H4A 108.8 . . ?
N3 C4 H4B 108.8 . . ?
N3 C4 C5 113.7(2) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C6 C5 C4 120.6(3) . . ?
C10 C5 C4 120.6(3) . . ?
C10 C5 C6 118.7(3) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.5(3) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 C9 120.5(3) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
P1 C11 H11 105.3 . . ?
C12 C11 P1 112.2(2) . . ?
C12 C11 H11 105.3 . . ?
C12 C11 C13 109.8(3) . . ?
C13 C11 P1 117.8(2) . . ?
C13 C11 H11 105.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 C14 H14 105.0 . . ?
C15 C14 P1 112.7(2) . . ?
C15 C14 H14 105.0 . . ?
C15 C14 C16 111.9(3) . . ?
C16 C14 P1 116.0(2) . . ?
C16 C14 H14 105.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17 107.5 . . ?
C18 C17 P1 110.3(2) . . ?
C18 C17 H17 107.5 . . ?
C19 C17 P1 114.1(2) . . ?
C19 C17 H17 107.5 . . ?
C19 C17 C18 109.6(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P2 C20 H20 104.9 . . ?
C21 C20 P2 111.7(2) . . ?
C21 C20 H20 104.9 . . ?
C21 C20 C22 111.3(3) . . ?
C22 C20 P2 117.8(2) . . ?
C22 C20 H20 104.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23 104.7 . . ?
C24 C23 P2 114.1(2) . . ?
C24 C23 H23 104.7 . . ?
C24 C23 C25 110.8(3) . . ?
C25 C23 P2 116.5(3) . . ?
C25 C23 H23 104.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P2 C26 H26 107.8 . . ?
C27 C26 P2 111.9(2) . . ?
C27 C26 H26 107.8 . . ?
C27 C26 C28 111.0(3) . . ?
C28 C26 P2 110.4(2) . . ?
C28 C26 H26 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 B2 H2 124.6 . . ?
C1 B2 B3 58.61(18) . . ?
C1 B2 B6 59.1(2) . . ?
C1 B2 B7 105.3(2) . . ?
C1 B2 B8 105.0(2) . . ?
B3 B2 H2 121.3 . . ?
B3 B2 B8 60.15(18) . . ?
B6 B2 H2 121.0 . . ?
B6 B2 B3 108.5(2) . . ?
B6 B2 B7 60.3(2) . . ?
B6 B2 B8 108.7(2) . . ?
B7 B2 H2 122.0 . . ?
B7 B2 B3 108.5(2) . . ?
B7 B2 B8 60.35(17) . . ?
B8 B2 H2 122.0 . . ?
C1 B3 B2 58.30(19) . . ?
C1 B3 H3A 125.0 . . ?
C1 B3 B4 58.74(18) . . ?
C1 B3 B8 104.7(2) . . ?
C1 B3 B9 104.9(2) . . ?
B2 B3 H3A 121.6 . . ?
B2 B3 B8 60.02(18) . . ?
B4 B3 B2 107.8(2) . . ?
B4 B3 H3A 121.4 . . ?
B4 B3 B8 108.5(2) . . ?
B8 B3 H3A 122.0 . . ?
B9 B3 B2 108.4(2) . . ?
B9 B3 H3A 122.0 . . ?
B9 B3 B4 60.07(17) . . ?
B9 B3 B8 60.64(16) . . ?
C1 B4 B3 58.55(18) . . ?
C1 B4 H4 125.1 . . ?
C1 B4 B5 58.45(18) . . ?
C1 B4 B9 104.6(2) . . ?
C1 B4 B10 104.2(2) . . ?
B3 B4 H4 121.7 . . ?
B3 B4 B5 107.8(2) . . ?
B3 B4 B10 107.8(2) . . ?
B5 B4 H4 121.4 . . ?
B9 B4 B3 59.85(17) . . ?
B9 B4 H4 122.1 . . ?
B9 B4 B5 108.4(2) . . ?
B9 B4 B10 60.29(17) . . ?
B10 B4 H4 122.5 . . ?
B10 B4 B5 59.96(17) . . ?
C1 B5 B4 58.52(17) . . ?
C1 B5 H5 125.1 . . ?
C1 B5 B6 58.65(19) . . ?
C1 B5 B10 104.1(2) . . ?
C1 B5 B11 104.4(2) . . ?
B4 B5 H5 121.4 . . ?
B6 B5 B4 108.0(2) . . ?
B6 B5 H5 121.6 . . ?
B10 B5 B4 59.82(17) . . ?
B10 B5 H5 122.5 . . ?
B10 B5 B6 107.8(2) . . ?
B11 B5 B4 108.3(2) . . ?
B11 B5 H5 122.2 . . ?
B11 B5 B6 59.67(19) . . ?
B11 B5 B10 60.42(18) . . ?
C1 B6 B2 58.51(19) . . ?
C1 B6 B5 58.48(18) . . ?
C1 B6 H6A 125.1 . . ?
C1 B6 B7 104.7(2) . . ?
C1 B6 B11 104.6(2) . . ?
B2 B6 B5 107.9(2) . . ?
B2 B6 H6A 121.5 . . ?
B2 B6 B7 60.1(2) . . ?
B2 B6 B11 108.3(2) . . ?
B5 B6 H6A 121.5 . . ?
B7 B6 B5 108.3(2) . . ?
B7 B6 H6A 122.1 . . ?
B11 B6 B5 60.06(19) . . ?
B11 B6 H6A 122.2 . . ?
B11 B6 B7 60.37(19) . . ?
B2 B7 B6 59.63(19) . . ?
B2 B7 H7A 122.1 . . ?
B2 B7 B8 60.11(17) . . ?
B2 B7 B11 107.3(2) . . ?
B2 B7 B12 107.5(2) . . ?
B6 B7 H7A 122.1 . . ?
B6 B7 B8 108.0(2) . . ?
B6 B7 B11 59.67(19) . . ?
B6 B7 B12 107.4(2) . . ?
B8 B7 H7A 121.3 . . ?
B11 B7 H7A 121.9 . . ?
B11 B7 B8 108.2(2) . . ?
B11 B7 B12 59.82(17) . . ?
B12 B7 H7A 122.0 . . ?
B12 B7 B8 60.13(16) . . ?
B2 B8 B3 59.83(18) . . ?
B2 B8 B7 59.54(18) . . ?
B2 B8 H8A 122.4 . . ?
B2 B8 B9 107.1(2) . . ?
B2 B8 B12 106.9(2) . . ?
B3 B8 B7 107.6(2) . . ?
B3 B8 H8A 122.3 . . ?
B3 B8 B9 59.27(17) . . ?
B3 B8 B12 107.0(2) . . ?
B7 B8 H8A 121.7 . . ?
B7 B8 B9 108.1(2) . . ?
B7 B8 B12 59.92(16) . . ?
B9 B8 H8A 121.9 . . ?
B12 B8 H8A 122.2 . . ?
B12 B8 B9 60.07(16) . . ?
B3 B9 B4 60.08(18) . . ?
B3 B9 B8 60.09(17) . . ?
B3 B9 H9A 121.8 . . ?
B3 B9 B10 107.7(2) . . ?
B3 B9 B12 107.5(2) . . ?
B4 B9 B8 108.1(2) . . ?
B4 B9 H9A 121.7 . . ?
B4 B9 B10 59.93(17) . . ?
B4 B9 B12 107.3(2) . . ?
B8 B9 H9A 121.7 . . ?
B10 B9 B8 107.4(2) . . ?
B10 B9 H9A 122.2 . . ?
B10 B9 B12 59.21(17) . . ?
B12 B9 B8 59.83(16) . . ?
B12 B9 H9A 122.4 . . ?
B4 B10 B5 60.22(18) . . ?
B4 B10 B9 59.78(17) . . ?
B4 B10 H10A 121.7 . . ?
B4 B10 B11 108.1(2) . . ?
B5 B10 B9 108.2(2) . . ?
B5 B10 H10A 121.8 . . ?
B5 B10 B11 59.73(18) . . ?
B9 B10 H10A 121.3 . . ?
B9 B10 B11 108.6(2) . . ?
B11 B10 H10A 121.7 . . ?
B12 B10 B4 108.3(2) . . ?
B12 B10 B5 108.0(2) . . ?
B12 B10 B9 60.72(17) . . ?
B12 B10 H10A 121.4 . . ?
B12 B10 B11 60.05(18) . . ?
B5 B11 B7 108.2(2) . . ?
B5 B11 B10 59.85(18) . . ?
B5 B11 H11A 121.7 . . ?
B5 B11 B12 107.5(2) . . ?
B6 B11 B5 60.27(19) . . ?
B6 B11 B7 59.96(19) . . ?
B6 B11 B10 107.9(2) . . ?
B6 B11 H11A 121.6 . . ?
B6 B11 B12 107.9(2) . . ?
B7 B11 B10 107.7(2) . . ?
B7 B11 H11A 121.6 . . ?
B10 B11 H11A 122.1 . . ?
B12 B11 B7 60.20(17) . . ?
B12 B11 B10 59.37(17) . . ?
B12 B11 H11A 122.0 . . ?
C2 B12 B7 122.9(2) . . ?
C2 B12 B8 122.9(2) . . ?
C2 B12 B9 121.1(2) . . ?
C2 B12 B10 119.8(2) . . ?
C2 B12 B11 120.9(2) . . ?
B7 B12 B8 59.95(16) . . ?
B7 B12 B9 108.13(19) . . ?
B8 B12 B9 60.09(16) . . ?
B10 B12 B7 108.5(2) . . ?
B10 B12 B8 108.3(2) . . ?
B10 B12 B9 60.07(17) . . ?
B10 B12 B11 60.59(18) . . ?
B11 B12 B7 59.98(18) . . ?
B11 B12 B8 108.2(2) . . ?
B11 B12 B9 108.5(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_230412_ct_oet_0m
_database_code_depnum_ccdc_archive 'CCDC 2413797'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2024-12-31 deposited with the CCDC.	2025-02-11 downloaded from the CCDC.
;
_audit_creation_date             2023-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H19 B11 N3 O2, C8 H20 N'
_chemical_formula_sum            'C15 H39 B11 N4 O2'
_chemical_formula_weight         426.41
_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                   10.447(3)
_cell_length_b                   11.068(3)
_cell_length_c                   12.337(3)
_cell_angle_alpha                109.229(7)
_cell_angle_beta                 96.118(7)
_cell_angle_gamma                101.924(8)
_cell_volume                     1294.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9374
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.243
_cell_measurement_theta_min      3.808
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0883 before and 0.0703 after correction.
The Ratio of minimum to maximum transmission is 0.9144.
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    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23585
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.561
_diffrn_reflns_theta_min         3.362
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24957869999999996
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4539
_reflns_number_total             5886
_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 Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.090
_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)+(0.0806P)²+0.1967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1529
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B),
 C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C)
2.d Boron cage BH refined with riding coordinates:
 C1(H1), B1(H1A), B2(H2), B3(H3A), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8),
 B9(H9), B10(H10)
;
_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 0.61061(11) 0.74948(10) 0.77826(10) 0.0415(3) Uani 1 1 d . . . . .
O2 O 0.62508(10) 0.96262(10) 0.88287(9) 0.0362(3) Uani 1 1 d . . . . .
N1 N 0.19455(11) 0.50846(12) 0.70620(10) 0.0317(3) Uani 1 1 d . . . . .
N2 N 0.23872(11) 0.63702(12) 0.73435(11) 0.0328(3) Uani 1 1 d . . . . .
N3 N 0.35120(11) 0.67664(11) 0.81512(11) 0.0309(3) Uani 1 1 d . . . . .
C1 C 0.20617(16) 0.00778(16) 0.73854(15) 0.0414(4) Uani 1 1 d . . . . .
H1 H 0.189177 -0.097937 0.731818 0.050 Uiso 1 1 calc R U . . .
C2 C 0.27806(13) 0.46359(13) 0.76891(11) 0.0265(3) Uani 1 1 d . . . . .
C3 C 0.37774(14) 0.57232(14) 0.83820(13) 0.0336(3) Uani 1 1 d . . . . .
H3 H 0.451002 0.573970 0.891838 0.040 Uiso 1 1 calc R U . . .
C4 C 0.42501(14) 0.81417(14) 0.86164(14) 0.0364(3) Uani 1 1 d . . . . .
H4A H 0.431601 0.848780 0.947514 0.044 Uiso 1 1 calc R U . . .
H4B H 0.375650 0.865489 0.828843 0.044 Uiso 1 1 calc R U . . .
C5 C 0.56336(14) 0.83473(13) 0.83418(12) 0.0299(3) Uani 1 1 d . . . . .
C6 C 0.76223(17) 1.00169(16) 0.86840(15) 0.0446(4) Uani 1 1 d . . . . .
H6A H 0.764651 1.000764 0.788134 0.054 Uiso 1 1 calc R U . . .
H6B H 0.812525 0.939868 0.882289 0.054 Uiso 1 1 calc R U . . .
C7 C 0.82194(19) 1.13882(18) 0.95608(18) 0.0586(5) Uani 1 1 d . . . . .
H7A H 0.768480 1.197946 0.943921 0.088 Uiso 1 1 calc R U . . .
H7B H 0.913184 1.170763 0.946451 0.088 Uiso 1 1 calc R U . . .
H7C H 0.823185 1.137432 1.035201 0.088 Uiso 1 1 calc R U . . .
B1 B 0.15674(18) 0.11494(19) 0.85176(17) 0.0395(4) Uani 1 1 d . . . . .
H1A H 0.108405 0.086898 0.919854 0.047 Uiso 1 1 calc R U . . .
B2 B 0.32822(18) 0.12466(18) 0.84831(17) 0.0397(4) Uani 1 1 d . . . . .
H2 H 0.392979 0.103147 0.914325 0.048 Uiso 1 1 calc R U . . .
B3 B 0.34784(18) 0.07718(18) 0.69993(17) 0.0398(4) Uani 1 1 d . . . . .
H3A H 0.424933 0.024327 0.668302 0.048 Uiso 1 1 calc R U . . .
B4 B 0.18854(17) 0.04031(17) 0.61224(16) 0.0365(4) Uani 1 1 d . . . . .
H4 H 0.160911 -0.037211 0.522220 0.044 Uiso 1 1 calc R U . . .
B5 B 0.07016(17) 0.06208(17) 0.70477(17) 0.0361(4) Uani 1 1 d . . . . .
H5 H -0.034949 -0.000764 0.676098 0.043 Uiso 1 1 calc R U . . .
B6 B 0.11117(16) 0.23157(16) 0.79626(14) 0.0302(3) Uani 1 1 d . . . . .
H6 H 0.032877 0.282409 0.828284 0.036 Uiso 1 1 calc R U . . .
B7 B 0.27106(17) 0.27027(17) 0.88532(14) 0.0332(4) Uani 1 1 d . . . . .
H7 H 0.298476 0.346519 0.975932 0.040 Uiso 1 1 calc R U . . .
B8 B 0.38992(16) 0.24765(17) 0.79090(15) 0.0328(4) Uani 1 1 d . . . . .
H8 H 0.495550 0.309206 0.819180 0.039 Uiso 1 1 calc R U . . .
B9 B 0.30292(16) 0.19414(17) 0.64350(15) 0.0328(4) Uani 1 1 d . . . . .
H9 H 0.351386 0.220104 0.574585 0.039 Uiso 1 1 calc R U . . .
B10 B 0.13067(15) 0.18501(16) 0.64690(14) 0.0297(3) Uani 1 1 d . . . . .
H10 H 0.065409 0.205158 0.580268 0.036 Uiso 1 1 calc R U . . .
B11 B 0.25492(15) 0.31475(15) 0.75820(13) 0.0269(3) Uani 1 1 d . . . . .
N4 N 0.77776(11) 0.45234(11) 0.66136(10) 0.0278(3) Uani 1 1 d . . . . .
C8 C 0.79618(14) 0.52463(15) 0.79296(12) 0.0330(3) Uani 1 1 d . . . . .
H8A H 0.769260 0.608315 0.806735 0.040 Uiso 1 1 calc R U . . .
H8B H 0.735115 0.469501 0.824562 0.040 Uiso 1 1 calc R U . . .
C9 C 0.93602(17) 0.55688(19) 0.86082(14) 0.0477(4) Uani 1 1 d . . . . .
H9A H 0.997550 0.612985 0.831628 0.072 Uiso 1 1 calc R U . . .
H9B H 0.962757 0.474637 0.850881 0.072 Uiso 1 1 calc R U . . .
H9C H 0.938304 0.603891 0.943916 0.072 Uiso 1 1 calc R U . . .
C10 C 0.86773(14) 0.53115(16) 0.60559(13) 0.0354(3) Uani 1 1 d . . . . .
H10A H 0.961357 0.536122 0.634954 0.042 Uiso 1 1 calc R U . . .
H10B H 0.848554 0.482004 0.520114 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8547(2) 0.67006(19) 0.62739(19) 0.0557(5) Uani 1 1 d . . . . .
H11A H 0.911103 0.710195 0.583277 0.084 Uiso 1 1 calc R U . . .
H11B H 0.882833 0.722966 0.711036 0.084 Uiso 1 1 calc R U . . .
H11C H 0.761615 0.667230 0.602007 0.084 Uiso 1 1 calc R U . . .
C12 C 0.63138(14) 0.43142(15) 0.61404(13) 0.0327(3) Uani 1 1 d . . . . .
H12A H 0.577556 0.380097 0.653266 0.039 Uiso 1 1 calc R U . . .
H12B H 0.611310 0.518993 0.635611 0.039 Uiso 1 1 calc R U . . .
C13 C 0.58745(17) 0.3610(2) 0.48374(14) 0.0490(4) Uani 1 1 d . . . . .
H13A H 0.631921 0.415787 0.443550 0.073 Uiso 1 1 calc R U . . .
H13B H 0.490731 0.345280 0.462725 0.073 Uiso 1 1 calc R U . . .
H13C H 0.611137 0.276067 0.460226 0.073 Uiso 1 1 calc R U . . .
C14 C 0.81529(15) 0.32090(15) 0.63370(13) 0.0352(3) Uani 1 1 d . . . . .
H14A H 0.805825 0.279570 0.547876 0.042 Uiso 1 1 calc R U . . .
H14B H 0.910376 0.339192 0.668393 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7348(2) 0.22281(17) 0.67664(18) 0.0528(5) Uani 1 1 d . . . . .
H15A H 0.641003 0.199142 0.639061 0.079 Uiso 1 1 calc R U . . .
H15B H 0.742952 0.262300 0.761587 0.079 Uiso 1 1 calc R U . . .
H15C H 0.767907 0.143088 0.657229 0.079 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 C5 1.2025(17) . ?
O2 C5 1.3268(17) . ?
O2 C6 1.4565(19) . ?
N1 N2 1.3142(17) . ?
N1 C2 1.3764(17) . ?
N2 N3 1.3475(17) . ?
N3 C3 1.3501(18) . ?
N3 C4 1.4444(18) . ?
C1 H1 1.1200 . ?
C1 B1 1.715(3) . ?
C1 B2 1.712(3) . ?
C1 B3 1.711(2) . ?
C1 B4 1.711(2) . ?
C1 B5 1.716(2) . ?
C2 C3 1.370(2) . ?
C2 B11 1.573(2) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.508(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.499(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
B1 H1A 1.1200 . ?
B1 B2 1.778(3) . ?
B1 B5 1.784(3) . ?
B1 B6 1.769(2) . ?
B1 B7 1.769(3) . ?
B2 H2 1.1200 . ?
B2 B3 1.778(3) . ?
B2 B7 1.770(2) . ?
B2 B8 1.772(3) . ?
B3 H3A 1.1200 . ?
B3 B4 1.775(3) . ?
B3 B8 1.780(2) . ?
B3 B9 1.776(3) . ?
B4 H4 1.1200 . ?
B4 B5 1.770(3) . ?
B4 B9 1.762(2) . ?
B4 B10 1.766(2) . ?
B5 H5 1.1200 . ?
B5 B6 1.774(2) . ?
B5 B10 1.772(2) . ?
B6 H6 1.1200 . ?
B6 B7 1.784(2) . ?
B6 B10 1.789(2) . ?
B6 B11 1.785(2) . ?
B7 H7 1.1200 . ?
B7 B8 1.791(2) . ?
B7 B11 1.793(2) . ?
B8 H8 1.1200 . ?
B8 B9 1.789(2) . ?
B8 B11 1.792(2) . ?
B9 H9 1.1200 . ?
B9 B10 1.787(2) . ?
B9 B11 1.794(2) . ?
B10 H10 1.1200 . ?
B10 B11 1.784(2) . ?
N4 C8 1.5255(18) . ?
N4 C10 1.5205(18) . ?
N4 C12 1.5190(17) . ?
N4 C14 1.5244(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.513(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.509(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.507(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.504(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
C5 O2 C6 116.77(11) . . ?
N2 N1 C2 110.06(11) . . ?
N1 N2 N3 106.92(11) . . ?
N2 N3 C3 110.29(11) . . ?
N2 N3 C4 119.89(12) . . ?
C3 N3 C4 129.80(13) . . ?
B1 C1 H1 118.0 . . ?
B1 C1 B5 62.65(10) . . ?
B2 C1 H1 118.1 . . ?
B2 C1 B1 62.54(11) . . ?
B2 C1 B5 114.24(12) . . ?
B3 C1 H1 117.8 . . ?
B3 C1 B1 114.42(13) . . ?
B3 C1 B2 62.57(11) . . ?
B3 C1 B5 114.29(12) . . ?
B4 C1 H1 118.4 . . ?
B4 C1 B1 113.84(12) . . ?
B4 C1 B2 113.83(12) . . ?
B4 C1 B3 62.50(10) . . ?
B4 C1 B5 62.20(10) . . ?
B5 C1 H1 118.0 . . ?
N1 C2 B11 123.89(12) . . ?
C3 C2 N1 106.32(12) . . ?
C3 C2 B11 129.79(13) . . ?
N3 C3 C2 106.41(12) . . ?
N3 C3 H3 126.8 . . ?
C2 C3 H3 126.8 . . ?
N3 C4 H4A 109.0 . . ?
N3 C4 H4B 109.0 . . ?
N3 C4 C5 112.73(12) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
O1 C5 O2 125.49(14) . . ?
O1 C5 C4 125.83(13) . . ?
O2 C5 C4 108.69(11) . . ?
O2 C6 H6A 110.3 . . ?
O2 C6 H6B 110.3 . . ?
O2 C6 C7 106.88(13) . . ?
H6A C6 H6B 108.6 . . ?
C7 C6 H6A 110.3 . . ?
C7 C6 H6B 110.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 B1 H1A 124.7 . . ?
C1 B1 B2 58.65(10) . . ?
C1 B1 B5 58.72(10) . . ?
C1 B1 B6 104.94(12) . . ?
C1 B1 B7 104.97(12) . . ?
B2 B1 H1A 121.6 . . ?
B2 B1 B5 107.83(13) . . ?
B5 B1 H1A 121.5 . . ?
B6 B1 H1A 122.1 . . ?
B6 B1 B2 108.18(12) . . ?
B6 B1 B5 59.91(10) . . ?
B6 B1 B7 60.58(9) . . ?
B7 B1 H1A 122.0 . . ?
B7 B1 B2 59.86(10) . . ?
B7 B1 B5 108.36(11) . . ?
C1 B2 B1 58.82(10) . . ?
C1 B2 H2 124.7 . . ?
C1 B2 B3 58.71(10) . . ?
C1 B2 B7 105.06(12) . . ?
C1 B2 B8 105.11(12) . . ?
B1 B2 H2 121.5 . . ?
B3 B2 B1 108.18(13) . . ?
B3 B2 H2 121.2 . . ?
B7 B2 B1 59.82(10) . . ?
B7 B2 H2 121.9 . . ?
B7 B2 B3 108.80(12) . . ?
B7 B2 B8 60.73(10) . . ?
B8 B2 B1 108.41(12) . . ?
B8 B2 H2 121.9 . . ?
B8 B2 B3 60.21(10) . . ?
C1 B3 B2 58.72(10) . . ?
C1 B3 H3A 124.6 . . ?
C1 B3 B4 58.74(10) . . ?
C1 B3 B8 104.75(12) . . ?
C1 B3 B9 104.77(12) . . ?
B2 B3 H3A 121.6 . . ?
B2 B3 B8 59.74(10) . . ?
B4 B3 B2 107.63(12) . . ?
B4 B3 H3A 121.9 . . ?
B4 B3 B8 107.63(12) . . ?
B4 B3 B9 59.48(10) . . ?
B8 B3 H3A 122.4 . . ?
B9 B3 B2 108.00(12) . . ?
B9 B3 H3A 122.3 . . ?
B9 B3 B8 60.38(10) . . ?
C1 B4 B3 58.77(10) . . ?
C1 B4 H4 124.5 . . ?
C1 B4 B5 59.05(10) . . ?
C1 B4 B9 105.43(12) . . ?
C1 B4 B10 105.49(12) . . ?
B3 B4 H4 121.1 . . ?
B5 B4 B3 108.61(13) . . ?
B5 B4 H4 121.1 . . ?
B9 B4 B3 60.29(10) . . ?
B9 B4 H4 121.7 . . ?
B9 B4 B5 109.03(12) . . ?
B9 B4 B10 60.88(9) . . ?
B10 B4 B3 109.07(12) . . ?
B10 B4 H4 121.7 . . ?
B10 B4 B5 60.17(9) . . ?
C1 B5 B1 58.63(10) . . ?
C1 B5 B4 58.75(10) . . ?
C1 B5 H5 124.7 . . ?
C1 B5 B6 104.65(12) . . ?
C1 B5 B10 104.97(12) . . ?
B1 B5 H5 121.7 . . ?
B4 B5 B1 107.74(12) . . ?
B4 B5 H5 121.6 . . ?
B4 B5 B6 108.00(12) . . ?
B4 B5 B10 59.79(10) . . ?
B6 B5 B1 59.62(10) . . ?
B6 B5 H5 122.3 . . ?
B10 B5 B1 108.17(12) . . ?
B10 B5 H5 122.0 . . ?
B10 B5 B6 60.59(9) . . ?
B1 B6 B5 60.46(10) . . ?
B1 B6 H6 121.6 . . ?
B1 B6 B7 59.73(10) . . ?
B1 B6 B10 108.10(12) . . ?
B1 B6 B11 108.04(11) . . ?
B5 B6 H6 121.7 . . ?
B5 B6 B7 108.12(11) . . ?
B5 B6 B10 59.66(9) . . ?
B5 B6 B11 107.75(11) . . ?
B7 B6 H6 121.6 . . ?
B7 B6 B10 108.15(11) . . ?
B7 B6 B11 60.32(9) . . ?
B10 B6 H6 121.8 . . ?
B11 B6 H6 121.7 . . ?
B11 B6 B10 59.89(8) . . ?
B1 B7 B2 60.32(10) . . ?
B1 B7 B6 59.69(10) . . ?
B1 B7 H7 121.7 . . ?
B1 B7 B8 107.99(12) . . ?
B1 B7 B11 107.65(12) . . ?
B2 B7 B6 107.85(12) . . ?
B2 B7 H7 121.8 . . ?
B2 B7 B8 59.69(10) . . ?
B2 B7 B11 107.64(12) . . ?
B6 B7 H7 121.9 . . ?
B6 B7 B8 107.88(11) . . ?
B6 B7 B11 59.86(9) . . ?
B8 B7 H7 121.8 . . ?
B8 B7 B11 60.01(9) . . ?
B11 B7 H7 122.0 . . ?
B2 B8 B3 60.05(11) . . ?
B2 B8 B7 59.58(10) . . ?
B2 B8 H8 122.0 . . ?
B2 B8 B9 107.70(12) . . ?
B2 B8 B11 107.60(11) . . ?
B3 B8 B7 107.76(12) . . ?
B3 B8 H8 121.9 . . ?
B3 B8 B9 59.70(10) . . ?
B3 B8 B11 107.78(11) . . ?
B7 B8 H8 121.8 . . ?
B7 B8 B11 60.07(9) . . ?
B9 B8 B7 108.06(11) . . ?
B9 B8 H8 121.8 . . ?
B9 B8 B11 60.13(9) . . ?
B11 B8 H8 121.8 . . ?
B3 B9 B8 59.92(10) . . ?
B3 B9 H9 121.6 . . ?
B3 B9 B10 108.05(12) . . ?
B3 B9 B11 107.88(12) . . ?
B4 B9 B3 60.23(10) . . ?
B4 B9 B8 107.85(12) . . ?
B4 B9 H9 122.0 . . ?
B4 B9 B10 59.66(9) . . ?
B4 B9 B11 107.36(11) . . ?
B8 B9 H9 121.7 . . ?
B8 B9 B11 60.03(9) . . ?
B10 B9 B8 107.91(11) . . ?
B10 B9 H9 121.8 . . ?
B10 B9 B11 59.76(9) . . ?
B11 B9 H9 122.0 . . ?
B4 B10 B5 60.05(10) . . ?
B4 B10 B6 107.54(11) . . ?
B4 B10 B9 59.45(9) . . ?
B4 B10 H10 122.1 . . ?
B4 B10 B11 107.64(11) . . ?
B5 B10 B6 59.75(10) . . ?
B5 B10 B9 107.80(12) . . ?
B5 B10 H10 121.8 . . ?
B5 B10 B11 107.87(11) . . ?
B6 B10 H10 121.9 . . ?
B9 B10 B6 107.99(11) . . ?
B9 B10 H10 121.8 . . ?
B11 B10 B6 59.95(9) . . ?
B11 B10 B9 60.32(9) . . ?
B11 B10 H10 121.7 . . ?
C2 B11 B6 121.46(11) . . ?
C2 B11 B7 121.35(12) . . ?
C2 B11 B8 121.87(12) . . ?
C2 B11 B9 122.43(12) . . ?
C2 B11 B10 121.97(11) . . ?
B6 B11 B7 59.82(9) . . ?
B6 B11 B8 107.76(11) . . ?
B6 B11 B9 107.85(11) . . ?
B7 B11 B9 107.70(11) . . ?
B8 B11 B7 59.91(9) . . ?
B8 B11 B9 59.83(9) . . ?
B10 B11 B6 60.16(9) . . ?
B10 B11 B7 107.96(11) . . ?
B10 B11 B8 107.88(11) . . ?
B10 B11 B9 59.93(9) . . ?
C10 N4 C8 111.81(11) . . ?
C10 N4 C14 105.57(11) . . ?
C12 N4 C8 105.29(10) . . ?
C12 N4 C10 111.74(11) . . ?
C12 N4 C14 111.31(11) . . ?
C14 N4 C8 111.24(11) . . ?
N4 C8 H8A 108.4 . . ?
N4 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 N4 115.37(12) . . ?
C9 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 108.4 . . ?
N4 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 N4 115.51(12) . . ?
C11 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 108.4 . . ?
N4 C12 H12B 108.4 . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 N4 115.60(12) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 108.4 . . ?
N4 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 N4 115.38(12) . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 N2 N3 C3 -0.19(16) . . . . ?
N1 N2 N3 C4 178.68(12) . . . . ?
N1 C2 C3 N3 -0.02(16) . . . . ?
N1 C2 B11 B6 -62.57(18) . . . . ?
N1 C2 B11 B7 -134.06(14) . . . . ?
N1 C2 B11 B8 154.15(13) . . . . ?
N1 C2 B11 B9 81.97(17) . . . . ?
N1 C2 B11 B10 9.63(19) . . . . ?
N2 N1 C2 C3 -0.10(15) . . . . ?
N2 N1 C2 B11 179.43(12) . . . . ?
N2 N3 C3 C2 0.13(16) . . . . ?
N2 N3 C4 C5 -117.34(14) . . . . ?
N3 C4 C5 O1 1.3(2) . . . . ?
N3 C4 C5 O2 -178.17(12) . . . . ?
C1 B1 B2 B3 33.09(11) . . . . ?
C1 B1 B2 B7 134.70(12) . . . . ?
C1 B1 B2 B8 96.87(14) . . . . ?
C1 B1 B5 B4 -33.61(11) . . . . ?
C1 B1 B5 B6 -134.48(12) . . . . ?
C1 B1 B5 B10 -96.80(13) . . . . ?
C1 B1 B6 B5 39.13(11) . . . . ?
C1 B1 B6 B7 -99.00(13) . . . . ?
C1 B1 B6 B10 1.88(15) . . . . ?
C1 B1 B6 B11 -61.47(15) . . . . ?
C1 B1 B7 B2 -38.92(11) . . . . ?
C1 B1 B7 B6 98.95(13) . . . . ?
C1 B1 B7 B8 -1.66(15) . . . . ?
C1 B1 B7 B11 61.72(14) . . . . ?
C1 B2 B3 B4 33.87(11) . . . . ?
C1 B2 B3 B8 134.39(12) . . . . ?
C1 B2 B3 B9 96.68(13) . . . . ?
C1 B2 B7 B1 39.03(12) . . . . ?
C1 B2 B7 B6 1.55(16) . . . . ?
C1 B2 B7 B8 -99.13(13) . . . . ?
C1 B2 B7 B11 -61.63(15) . . . . ?
C1 B2 B8 B3 -39.24(11) . . . . ?
C1 B2 B8 B7 99.05(13) . . . . ?
C1 B2 B8 B9 -1.91(15) . . . . ?
C1 B2 B8 B11 61.53(14) . . . . ?
C1 B3 B4 B5 32.99(11) . . . . ?
C1 B3 B4 B9 134.76(12) . . . . ?
C1 B3 B4 B10 96.94(13) . . . . ?
C1 B3 B8 B2 39.17(11) . . . . ?
C1 B3 B8 B7 2.12(15) . . . . ?
C1 B3 B8 B9 -98.83(13) . . . . ?
C1 B3 B8 B11 -61.31(15) . . . . ?
C1 B3 B9 B4 -38.88(12) . . . . ?
C1 B3 B9 B8 98.81(13) . . . . ?
C1 B3 B9 B10 -1.86(16) . . . . ?
C1 B3 B9 B11 61.30(15) . . . . ?
C1 B4 B5 B1 33.56(11) . . . . ?
C1 B4 B5 B6 96.54(13) . . . . ?
C1 B4 B5 B10 134.66(12) . . . . ?
C1 B4 B9 B3 39.04(11) . . . . ?
C1 B4 B9 B8 1.30(15) . . . . ?
C1 B4 B9 B10 -99.41(12) . . . . ?
C1 B4 B9 B11 -62.01(15) . . . . ?
C1 B4 B10 B5 -39.27(11) . . . . ?
C1 B4 B10 B6 -1.64(15) . . . . ?
C1 B4 B10 B9 99.30(13) . . . . ?
C1 B4 B10 B11 61.58(14) . . . . ?
C1 B5 B6 B1 -39.03(11) . . . . ?
C1 B5 B6 B7 -1.69(15) . . . . ?
C1 B5 B6 B10 99.16(13) . . . . ?
C1 B5 B6 B11 62.06(14) . . . . ?
C1 B5 B10 B4 39.01(11) . . . . ?
C1 B5 B10 B6 -98.61(13) . . . . ?
C1 B5 B10 B9 2.24(15) . . . . ?
C1 B5 B10 B11 -61.46(15) . . . . ?
C2 N1 N2 N3 0.18(15) . . . . ?
C3 N3 C4 C5 61.3(2) . . . . ?
C3 C2 B11 B6 116.84(16) . . . . ?
C3 C2 B11 B7 45.3(2) . . . . ?
C3 C2 B11 B8 -26.5(2) . . . . ?
C3 C2 B11 B9 -98.63(18) . . . . ?
C3 C2 B11 B10 -170.97(14) . . . . ?
C4 N3 C3 C2 -178.60(14) . . . . ?
C5 O2 C6 C7 -164.46(14) . . . . ?
C6 O2 C5 O1 -1.0(2) . . . . ?
C6 O2 C5 C4 178.44(13) . . . . ?
B1 C1 B2 B3 -142.62(12) . . . . ?
B1 C1 B2 B7 -39.51(11) . . . . ?
B1 C1 B2 B8 -102.65(12) . . . . ?
B1 C1 B3 B2 36.27(12) . . . . ?
B1 C1 B3 B4 -105.31(14) . . . . ?
B1 C1 B3 B8 -3.40(17) . . . . ?
B1 C1 B3 B9 -66.07(16) . . . . ?
B1 C1 B4 B3 106.23(14) . . . . ?
B1 C1 B4 B5 -36.78(13) . . . . ?
B1 C1 B4 B9 66.45(16) . . . . ?
B1 C1 B4 B10 3.03(17) . . . . ?
B1 C1 B5 B4 141.93(12) . . . . ?
B1 C1 B5 B6 39.51(11) . . . . ?
B1 C1 B5 B10 102.42(13) . . . . ?
B1 B2 B3 C1 -33.14(11) . . . . ?
B1 B2 B3 B4 0.74(16) . . . . ?
B1 B2 B3 B8 101.25(13) . . . . ?
B1 B2 B3 B9 63.54(15) . . . . ?
B1 B2 B7 B6 -37.47(11) . . . . ?
B1 B2 B7 B8 -138.15(13) . . . . ?
B1 B2 B7 B11 -100.66(13) . . . . ?
B1 B2 B8 B3 -100.86(14) . . . . ?
B1 B2 B8 B7 37.43(12) . . . . ?
B1 B2 B8 B9 -63.53(15) . . . . ?
B1 B2 B8 B11 -0.08(16) . . . . ?
B1 B5 B6 B7 37.34(11) . . . . ?
B1 B5 B6 B10 138.19(12) . . . . ?
B1 B5 B6 B11 101.09(12) . . . . ?
B1 B5 B10 B4 100.37(13) . . . . ?
B1 B5 B10 B6 -37.25(11) . . . . ?
B1 B5 B10 B9 63.60(15) . . . . ?
B1 B5 B10 B11 -0.10(15) . . . . ?
B1 B6 B7 B2 37.75(12) . . . . ?
B1 B6 B7 B8 100.80(13) . . . . ?
B1 B6 B7 B11 138.19(12) . . . . ?
B1 B6 B10 B4 -0.16(15) . . . . ?
B1 B6 B10 B5 37.61(11) . . . . ?
B1 B6 B10 B9 -62.92(14) . . . . ?
B1 B6 B10 B11 -100.78(12) . . . . ?
B1 B6 B11 C2 -147.74(13) . . . . ?
B1 B6 B11 B7 -37.27(11) . . . . ?
B1 B6 B11 B8 0.05(15) . . . . ?
B1 B6 B11 B9 63.22(14) . . . . ?
B1 B6 B11 B10 100.88(13) . . . . ?
B1 B7 B8 B2 -37.55(11) . . . . ?
B1 B7 B8 B3 -0.29(15) . . . . ?
B1 B7 B8 B9 62.79(14) . . . . ?
B1 B7 B8 B11 100.40(12) . . . . ?
B1 B7 B11 C2 147.81(13) . . . . ?
B1 B7 B11 B6 37.16(11) . . . . ?
B1 B7 B11 B8 -100.99(13) . . . . ?
B1 B7 B11 B9 -63.60(14) . . . . ?
B1 B7 B11 B10 -0.31(15) . . . . ?
B2 C1 B1 B5 142.16(12) . . . . ?
B2 C1 B1 B6 102.45(13) . . . . ?
B2 C1 B1 B7 39.51(11) . . . . ?
B2 C1 B3 B4 -141.58(12) . . . . ?
B2 C1 B3 B8 -39.67(11) . . . . ?
B2 C1 B3 B9 -102.34(13) . . . . ?
B2 C1 B4 B3 37.08(12) . . . . ?
B2 C1 B4 B5 -105.93(14) . . . . ?
B2 C1 B4 B9 -2.69(16) . . . . ?
B2 C1 B4 B10 -66.12(15) . . . . ?
B2 C1 B5 B1 -36.65(13) . . . . ?
B2 C1 B5 B4 105.28(14) . . . . ?
B2 C1 B5 B6 2.87(17) . . . . ?
B2 C1 B5 B10 65.77(16) . . . . ?
B2 B1 B5 C1 33.39(11) . . . . ?
B2 B1 B5 B4 -0.22(16) . . . . ?
B2 B1 B5 B6 -101.09(13) . . . . ?
B2 B1 B5 B10 -63.41(15) . . . . ?
B2 B1 B6 B5 100.50(14) . . . . ?
B2 B1 B6 B7 -37.63(12) . . . . ?
B2 B1 B6 B10 63.25(15) . . . . ?
B2 B1 B6 B11 -0.10(17) . . . . ?
B2 B1 B7 B6 137.87(13) . . . . ?
B2 B1 B7 B8 37.27(11) . . . . ?
B2 B1 B7 B11 100.64(13) . . . . ?
B2 B3 B4 C1 -33.87(12) . . . . ?
B2 B3 B4 B5 -0.88(16) . . . . ?
B2 B3 B4 B9 100.89(13) . . . . ?
B2 B3 B4 B10 63.08(15) . . . . ?
B2 B3 B8 B7 -37.05(11) . . . . ?
B2 B3 B8 B9 -138.00(12) . . . . ?
B2 B3 B8 B11 -100.48(13) . . . . ?
B2 B3 B9 B4 -100.26(14) . . . . ?
B2 B3 B9 B8 37.42(12) . . . . ?
B2 B3 B9 B10 -63.24(15) . . . . ?
B2 B3 B9 B11 -0.08(16) . . . . ?
B2 B7 B8 B3 37.26(12) . . . . ?
B2 B7 B8 B9 100.33(13) . . . . ?
B2 B7 B8 B11 137.95(12) . . . . ?
B2 B7 B11 C2 -148.55(13) . . . . ?
B2 B7 B11 B6 100.80(13) . . . . ?
B2 B7 B11 B8 -37.35(11) . . . . ?
B2 B7 B11 B9 0.04(15) . . . . ?
B2 B7 B11 B10 63.33(14) . . . . ?
B2 B8 B9 B3 -37.49(12) . . . . ?
B2 B8 B9 B4 0.38(15) . . . . ?
B2 B8 B9 B10 63.41(14) . . . . ?
B2 B8 B9 B11 100.53(12) . . . . ?
B2 B8 B11 C2 147.65(13) . . . . ?
B2 B8 B11 B6 0.02(15) . . . . ?
B2 B8 B11 B7 37.30(12) . . . . ?
B2 B8 B11 B9 -100.70(13) . . . . ?
B2 B8 B11 B10 -63.51(14) . . . . ?
B3 C1 B1 B2 -36.28(13) . . . . ?
B3 C1 B1 B5 105.88(14) . . . . ?
B3 C1 B1 B6 66.17(16) . . . . ?
B3 C1 B1 B7 3.23(17) . . . . ?
B3 C1 B2 B1 142.62(12) . . . . ?
B3 C1 B2 B7 103.11(13) . . . . ?
B3 C1 B2 B8 39.97(11) . . . . ?
B3 C1 B4 B5 -143.01(13) . . . . ?
B3 C1 B4 B9 -39.77(11) . . . . ?
B3 C1 B4 B10 -103.20(12) . . . . ?
B3 C1 B5 B1 -106.09(15) . . . . ?
B3 C1 B5 B4 35.83(13) . . . . ?
B3 C1 B5 B6 -66.58(16) . . . . ?
B3 C1 B5 B10 -3.68(17) . . . . ?
B3 B2 B7 B1 100.57(14) . . . . ?
B3 B2 B7 B6 63.09(15) . . . . ?
B3 B2 B7 B8 -37.59(12) . . . . ?
B3 B2 B7 B11 -0.09(16) . . . . ?
B3 B2 B8 B7 138.29(12) . . . . ?
B3 B2 B8 B9 37.33(11) . . . . ?
B3 B2 B8 B11 100.77(12) . . . . ?
B3 B4 B5 C1 -32.88(12) . . . . ?
B3 B4 B5 B1 0.68(16) . . . . ?
B3 B4 B5 B6 63.66(15) . . . . ?
B3 B4 B5 B10 101.79(13) . . . . ?
B3 B4 B9 B8 -37.73(11) . . . . ?
B3 B4 B9 B10 -138.45(12) . . . . ?
B3 B4 B9 B11 -101.05(13) . . . . ?
B3 B4 B10 B5 -101.01(14) . . . . ?
B3 B4 B10 B6 -63.37(15) . . . . ?
B3 B4 B10 B9 37.56(12) . . . . ?
B3 B4 B10 B11 -0.15(16) . . . . ?
B3 B8 B9 B4 37.87(12) . . . . ?
B3 B8 B9 B10 100.90(13) . . . . ?
B3 B8 B9 B11 138.02(12) . . . . ?
B3 B8 B11 C2 -148.98(13) . . . . ?
B3 B8 B11 B6 63.39(14) . . . . ?
B3 B8 B11 B7 100.67(13) . . . . ?
B3 B8 B11 B9 -37.33(11) . . . . ?
B3 B8 B11 B10 -0.14(15) . . . . ?
B3 B9 B10 B4 -37.27(12) . . . . ?
B3 B9 B10 B5 -0.24(15) . . . . ?
B3 B9 B10 B6 62.88(14) . . . . ?
B3 B9 B10 B11 100.58(13) . . . . ?
B3 B9 B11 C2 148.20(13) . . . . ?
B3 B9 B11 B6 -63.12(14) . . . . ?
B3 B9 B11 B7 0.02(15) . . . . ?
B3 B9 B11 B8 37.45(11) . . . . ?
B3 B9 B11 B10 -100.89(12) . . . . ?
B4 C1 B1 B2 -105.56(14) . . . . ?
B4 C1 B1 B5 36.61(12) . . . . ?
B4 C1 B1 B6 -3.11(17) . . . . ?
B4 C1 B1 B7 -66.04(15) . . . . ?
B4 C1 B2 B1 105.57(14) . . . . ?
B4 C1 B2 B3 -37.05(12) . . . . ?
B4 C1 B2 B7 66.06(16) . . . . ?
B4 C1 B2 B8 2.92(16) . . . . ?
B4 C1 B3 B2 141.58(12) . . . . ?
B4 C1 B3 B8 101.91(13) . . . . ?
B4 C1 B3 B9 39.24(11) . . . . ?
B4 C1 B5 B1 -141.93(12) . . . . ?
B4 C1 B5 B6 -102.42(12) . . . . ?
B4 C1 B5 B10 -39.51(11) . . . . ?
B4 B3 B8 B2 100.52(14) . . . . ?
B4 B3 B8 B7 63.47(15) . . . . ?
B4 B3 B8 B9 -37.48(12) . . . . ?
B4 B3 B8 B11 0.04(16) . . . . ?
B4 B3 B9 B8 137.69(12) . . . . ?
B4 B3 B9 B10 37.02(11) . . . . ?
B4 B3 B9 B11 100.18(12) . . . . ?
B4 B5 B6 B1 -100.42(13) . . . . ?
B4 B5 B6 B7 -63.08(14) . . . . ?
B4 B5 B6 B10 37.77(11) . . . . ?
B4 B5 B6 B11 0.67(15) . . . . ?
B4 B5 B10 B6 -137.62(12) . . . . ?
B4 B5 B10 B9 -36.77(11) . . . . ?
B4 B5 B10 B11 -100.47(12) . . . . ?
B4 B9 B10 B5 37.03(12) . . . . ?
B4 B9 B10 B6 100.15(12) . . . . ?
B4 B9 B10 B11 137.86(12) . . . . ?
B4 B9 B11 C2 -148.27(13) . . . . ?
B4 B9 B11 B6 0.40(15) . . . . ?
B4 B9 B11 B7 63.55(14) . . . . ?
B4 B9 B11 B8 100.98(13) . . . . ?
B4 B9 B11 B10 -37.36(11) . . . . ?
B4 B10 B11 C2 148.99(12) . . . . ?
B4 B10 B11 B6 -100.45(12) . . . . ?
B4 B10 B11 B7 -63.13(13) . . . . ?
B4 B10 B11 B8 0.18(15) . . . . ?
B4 B10 B11 B9 37.33(11) . . . . ?
B5 C1 B1 B2 -142.16(12) . . . . ?
B5 C1 B1 B6 -39.72(11) . . . . ?
B5 C1 B1 B7 -102.65(12) . . . . ?
B5 C1 B2 B1 36.69(12) . . . . ?
B5 C1 B2 B3 -105.93(14) . . . . ?
B5 C1 B2 B7 -2.82(17) . . . . ?
B5 C1 B2 B8 -65.96(16) . . . . ?
B5 C1 B3 B2 105.86(15) . . . . ?
B5 C1 B3 B4 -35.72(13) . . . . ?
B5 C1 B3 B8 66.19(16) . . . . ?
B5 C1 B3 B9 3.52(17) . . . . ?
B5 C1 B4 B3 143.01(13) . . . . ?
B5 C1 B4 B9 103.24(13) . . . . ?
B5 C1 B4 B10 39.81(11) . . . . ?
B5 B1 B2 C1 -33.41(11) . . . . ?
B5 B1 B2 B3 -0.32(16) . . . . ?
B5 B1 B2 B7 101.29(13) . . . . ?
B5 B1 B2 B8 63.46(16) . . . . ?
B5 B1 B6 B7 -138.13(12) . . . . ?
B5 B1 B6 B10 -37.25(11) . . . . ?
B5 B1 B6 B11 -100.60(12) . . . . ?
B5 B1 B7 B2 -100.39(14) . . . . ?
B5 B1 B7 B6 37.48(11) . . . . ?
B5 B1 B7 B8 -63.13(15) . . . . ?
B5 B1 B7 B11 0.25(16) . . . . ?
B5 B4 B9 B3 101.06(14) . . . . ?
B5 B4 B9 B8 63.32(15) . . . . ?
B5 B4 B9 B10 -37.39(11) . . . . ?
B5 B4 B9 B11 0.01(16) . . . . ?
B5 B4 B10 B6 37.63(11) . . . . ?
B5 B4 B10 B9 138.57(12) . . . . ?
B5 B4 B10 B11 100.85(12) . . . . ?
B5 B6 B7 B1 -37.66(11) . . . . ?
B5 B6 B7 B2 0.09(15) . . . . ?
B5 B6 B7 B8 63.14(14) . . . . ?
B5 B6 B7 B11 100.53(12) . . . . ?
B5 B6 B10 B4 -37.77(11) . . . . ?
B5 B6 B10 B9 -100.52(12) . . . . ?
B5 B6 B10 B11 -138.39(11) . . . . ?
B5 B6 B11 C2 148.37(13) . . . . ?
B5 B6 B11 B7 -101.16(12) . . . . ?
B5 B6 B11 B8 -63.84(14) . . . . ?
B5 B6 B11 B9 -0.66(14) . . . . ?
B5 B6 B11 B10 37.00(11) . . . . ?
B5 B10 B11 C2 -147.63(12) . . . . ?
B5 B10 B11 B6 -37.06(11) . . . . ?
B5 B10 B11 B7 0.26(14) . . . . ?
B5 B10 B11 B8 63.57(14) . . . . ?
B5 B10 B11 B9 100.71(13) . . . . ?
B6 B1 B2 C1 -96.76(13) . . . . ?
B6 B1 B2 B3 -63.66(16) . . . . ?
B6 B1 B2 B7 37.95(12) . . . . ?
B6 B1 B2 B8 0.11(17) . . . . ?
B6 B1 B5 C1 134.48(12) . . . . ?
B6 B1 B5 B4 100.87(12) . . . . ?
B6 B1 B5 B10 37.68(11) . . . . ?
B6 B1 B7 B2 -137.87(13) . . . . ?
B6 B1 B7 B8 -100.61(12) . . . . ?
B6 B1 B7 B11 -37.23(11) . . . . ?
B6 B5 B10 B4 137.62(12) . . . . ?
B6 B5 B10 B9 100.86(12) . . . . ?
B6 B5 B10 B11 37.15(10) . . . . ?
B6 B7 B8 B2 -100.63(13) . . . . ?
B6 B7 B8 B3 -63.37(14) . . . . ?
B6 B7 B8 B9 -0.29(15) . . . . ?
B6 B7 B8 B11 37.32(11) . . . . ?
B6 B7 B11 C2 110.65(14) . . . . ?
B6 B7 B11 B8 -138.15(12) . . . . ?
B6 B7 B11 B9 -100.75(12) . . . . ?
B6 B7 B11 B10 -37.47(10) . . . . ?
B6 B10 B11 C2 -110.57(14) . . . . ?
B6 B10 B11 B7 37.32(10) . . . . ?
B6 B10 B11 B8 100.63(12) . . . . ?
B6 B10 B11 B9 137.78(12) . . . . ?
B7 B1 B2 C1 -134.70(12) . . . . ?
B7 B1 B2 B3 -101.61(13) . . . . ?
B7 B1 B2 B8 -37.83(12) . . . . ?
B7 B1 B5 C1 96.71(13) . . . . ?
B7 B1 B5 B4 63.10(15) . . . . ?
B7 B1 B5 B6 -37.77(11) . . . . ?
B7 B1 B5 B10 -0.09(16) . . . . ?
B7 B1 B6 B5 138.13(12) . . . . ?
B7 B1 B6 B10 100.88(12) . . . . ?
B7 B1 B6 B11 37.53(11) . . . . ?
B7 B2 B3 C1 -96.57(13) . . . . ?
B7 B2 B3 B4 -62.69(16) . . . . ?
B7 B2 B3 B8 37.82(12) . . . . ?
B7 B2 B3 B9 0.11(17) . . . . ?
B7 B2 B8 B3 -138.29(12) . . . . ?
B7 B2 B8 B9 -100.96(12) . . . . ?
B7 B2 B8 B11 -37.51(11) . . . . ?
B7 B6 B10 B4 63.04(14) . . . . ?
B7 B6 B10 B5 100.80(12) . . . . ?
B7 B6 B10 B9 0.28(15) . . . . ?
B7 B6 B10 B11 -37.59(11) . . . . ?
B7 B6 B11 C2 -110.47(14) . . . . ?
B7 B6 B11 B8 37.32(11) . . . . ?
B7 B6 B11 B9 100.49(12) . . . . ?
B7 B6 B11 B10 138.15(12) . . . . ?
B7 B8 B9 B3 -100.43(13) . . . . ?
B7 B8 B9 B4 -62.56(15) . . . . ?
B7 B8 B9 B10 0.47(15) . . . . ?
B7 B8 B9 B11 37.59(11) . . . . ?
B7 B8 B11 C2 110.35(14) . . . . ?
B7 B8 B11 B6 -37.27(11) . . . . ?
B7 B8 B11 B9 -138.00(12) . . . . ?
B7 B8 B11 B10 -100.81(12) . . . . ?
B8 B2 B3 C1 -134.39(12) . . . . ?
B8 B2 B3 B4 -100.51(13) . . . . ?
B8 B2 B3 B9 -37.71(11) . . . . ?
B8 B2 B7 B1 138.15(13) . . . . ?
B8 B2 B7 B6 100.68(12) . . . . ?
B8 B2 B7 B11 37.50(11) . . . . ?
B8 B3 B4 C1 -96.88(13) . . . . ?
B8 B3 B4 B5 -63.89(16) . . . . ?
B8 B3 B4 B9 37.89(12) . . . . ?
B8 B3 B4 B10 0.07(17) . . . . ?
B8 B3 B9 B4 -137.69(12) . . . . ?
B8 B3 B9 B10 -100.66(12) . . . . ?
B8 B3 B9 B11 -37.50(11) . . . . ?
B8 B7 B11 C2 -111.20(14) . . . . ?
B8 B7 B11 B6 138.15(12) . . . . ?
B8 B7 B11 B9 37.39(11) . . . . ?
B8 B7 B11 B10 100.68(12) . . . . ?
B8 B9 B10 B4 -100.61(13) . . . . ?
B8 B9 B10 B5 -63.59(14) . . . . ?
B8 B9 B10 B6 -0.46(15) . . . . ?
B8 B9 B10 B11 37.24(11) . . . . ?
B8 B9 B11 C2 110.75(14) . . . . ?
B8 B9 B11 B6 -100.58(12) . . . . ?
B8 B9 B11 B7 -37.43(11) . . . . ?
B8 B9 B11 B10 -138.34(12) . . . . ?
B9 B3 B4 C1 -134.76(12) . . . . ?
B9 B3 B4 B5 -101.77(13) . . . . ?
B9 B3 B4 B10 -37.82(11) . . . . ?
B9 B3 B8 B2 138.00(12) . . . . ?
B9 B3 B8 B7 100.95(12) . . . . ?
B9 B3 B8 B11 37.52(11) . . . . ?
B9 B4 B5 C1 -96.96(13) . . . . ?
B9 B4 B5 B1 -63.40(15) . . . . ?
B9 B4 B5 B6 -0.42(16) . . . . ?
B9 B4 B5 B10 37.70(11) . . . . ?
B9 B4 B10 B5 -138.57(12) . . . . ?
B9 B4 B10 B6 -100.93(12) . . . . ?
B9 B4 B10 B11 -37.71(11) . . . . ?
B9 B8 B11 C2 -111.65(14) . . . . ?
B9 B8 B11 B6 100.72(12) . . . . ?
B9 B8 B11 B7 138.00(12) . . . . ?
B9 B8 B11 B10 37.19(11) . . . . ?
B9 B10 B11 C2 111.66(14) . . . . ?
B9 B10 B11 B6 -137.78(12) . . . . ?
B9 B10 B11 B7 -100.46(12) . . . . ?
B9 B10 B11 B8 -37.15(11) . . . . ?
B10 B4 B5 C1 -134.66(12) . . . . ?
B10 B4 B5 B1 -101.10(13) . . . . ?
B10 B4 B5 B6 -38.12(11) . . . . ?
B10 B4 B9 B3 138.45(12) . . . . ?
B10 B4 B9 B8 100.71(12) . . . . ?
B10 B4 B9 B11 37.40(11) . . . . ?
B10 B5 B6 B1 -138.19(12) . . . . ?
B10 B5 B6 B7 -100.85(12) . . . . ?
B10 B5 B6 B11 -37.10(10) . . . . ?
B10 B6 B7 B1 -100.79(13) . . . . ?
B10 B6 B7 B2 -63.04(14) . . . . ?
B10 B6 B7 B8 0.01(15) . . . . ?
B10 B6 B7 B11 37.40(10) . . . . ?
B10 B6 B11 C2 111.38(14) . . . . ?
B10 B6 B11 B7 -138.15(12) . . . . ?
B10 B6 B11 B8 -100.84(12) . . . . ?
B10 B6 B11 B9 -37.66(11) . . . . ?
B10 B9 B11 C2 -110.91(14) . . . . ?
B10 B9 B11 B6 37.76(10) . . . . ?
B10 B9 B11 B7 100.91(12) . . . . ?
B10 B9 B11 B8 138.34(12) . . . . ?
B11 C2 C3 N3 -179.51(13) . . . . ?
B11 B6 B7 B1 -138.19(12) . . . . ?
B11 B6 B7 B2 -100.43(12) . . . . ?
B11 B6 B7 B8 -37.39(11) . . . . ?
B11 B6 B10 B4 100.62(12) . . . . ?
B11 B6 B10 B5 138.39(11) . . . . ?
B11 B6 B10 B9 37.87(10) . . . . ?
B11 B7 B8 B2 -137.95(12) . . . . ?
B11 B7 B8 B3 -100.69(12) . . . . ?
B11 B7 B8 B9 -37.62(11) . . . . ?
B11 B8 B9 B3 -138.02(12) . . . . ?
B11 B8 B9 B4 -100.15(12) . . . . ?
B11 B8 B9 B10 -37.12(11) . . . . ?
B11 B9 B10 B4 -137.86(12) . . . . ?
B11 B9 B10 B5 -100.83(12) . . . . ?
B11 B9 B10 B6 -37.71(10) . . . . ?
C8 N4 C10 C11 -55.40(17) . . . . ?
C8 N4 C12 C13 179.91(13) . . . . ?
C8 N4 C14 C15 60.78(17) . . . . ?
C10 N4 C8 C9 -58.59(17) . . . . ?
C10 N4 C12 C13 58.33(17) . . . . ?
C10 N4 C14 C15 -177.74(14) . . . . ?
C12 N4 C8 C9 179.87(13) . . . . ?
C12 N4 C10 C11 62.34(17) . . . . ?
C12 N4 C14 C15 -56.31(17) . . . . ?
C14 N4 C8 C9 59.17(17) . . . . ?
C14 N4 C10 C11 -176.51(14) . . . . ?
C14 N4 C12 C13 -59.44(17) . . . . ?

_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_241118_zk_4cl_bnn3
_database_code_depnum_ccdc_archive 'CCDC 2413798'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2024-12-31 deposited with the CCDC.	2025-02-11 downloaded from the CCDC.
;
_audit_creation_date             2024-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H18 B11 Cl N3, C8 H20 N'
_chemical_formula_sum            'C18 H38 B11 Cl N4'
_chemical_formula_weight         464.88
_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'
Cl Cl 0.3281 0.5435 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.4412(4)
_cell_length_b                   20.7434(8)
_cell_length_c                   11.2483(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.3940(10)
_cell_angle_gamma                90
_cell_volume                     2669.49(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.581
_cell_measurement_theta_min      3.708
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0822 before and 0.0538 after correction.
The Ratio of minimum to maximum transmission is 0.8705.
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    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36093
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.653
_diffrn_reflns_theta_min         3.708
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III M28'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'ZJU Bruker D8 VENTURE Metaljet PHOTON III'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'liquid Metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_type              'Bruker Excillum Metaljet D2+'
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5397
_reflns_number_total             6025
_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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.075
_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)+(0.0566P)²+0.8004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1217
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14B,H14A,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C)
2.d Boron cage BH refined with riding coordinates:
 C1(H1), B2(H2), B3(H3A), B4(H4), B5(H5), B6(H6A), B7(H7A), B8(H8), B9(H9A),
 B10(H10A), B11(H11)
;
_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 0.05661(4) 0.85853(2) 0.75920(4) 0.05815(14) Uani 1 1 d . . . . .
N1 N 0.48642(8) 0.70313(5) 0.48883(8) 0.0224(2) Uani 1 1 d . . . . .
N2 N 0.47123(9) 0.63933(5) 0.47604(9) 0.0245(2) Uani 1 1 d . . . . .
N3 N 0.54541(8) 0.61099(5) 0.54938(9) 0.0239(2) Uani 1 1 d . . . . .
C1 C 0.90222(11) 0.61618(6) 0.90976(11) 0.0284(3) Uani 1 1 d . . . . .
H1 H 0.970205 0.607372 0.980018 0.034 Uiso 1 1 calc R U . . .
C2 C 0.60866(9) 0.65664(5) 0.61043(9) 0.0193(2) Uani 1 1 d . . . . .
C3 C 0.56991(10) 0.71542(6) 0.57062(10) 0.0247(2) Uani 1 1 d . . . . .
H3 H 0.596670 0.756611 0.595762 0.030 Uiso 1 1 calc R U . . .
C4 C 0.41192(10) 0.74853(6) 0.42334(11) 0.0283(3) Uani 1 1 d . . . . .
H4A H 0.372999 0.725796 0.356569 0.034 Uiso 1 1 calc R U . . .
H4B H 0.460826 0.783313 0.389663 0.034 Uiso 1 1 calc R U . . .
C5 C 0.32053(10) 0.77760(6) 0.50330(11) 0.0262(2) Uani 1 1 d . . . . .
C6 C 0.21218(11) 0.74863(6) 0.51646(12) 0.0323(3) Uani 1 1 d . . . . .
H6 H 0.193805 0.711197 0.471390 0.039 Uiso 1 1 calc R U . . .
C7 C 0.13008(11) 0.77344(7) 0.59445(13) 0.0357(3) Uani 1 1 d . . . . .
H7 H 0.056129 0.753237 0.603255 0.043 Uiso 1 1 calc R U . . .
C8 C 0.15781(11) 0.82787(7) 0.65882(13) 0.0358(3) Uani 1 1 d . . . . .
C9 C 0.26398(14) 0.85877(8) 0.64541(17) 0.0485(4) Uani 1 1 d . . . . .
H9 H 0.281345 0.896843 0.689029 0.058 Uiso 1 1 calc R U . . .
C10 C 0.34475(12) 0.83308(7) 0.56692(15) 0.0416(3) Uani 1 1 d . . . . .
H10 H 0.417891 0.853979 0.556795 0.050 Uiso 1 1 calc R U . . .
B1 B 0.70562(10) 0.64144(6) 0.70665(10) 0.0187(2) Uani 1 1 d . . . . .
B2 B 0.72088(11) 0.69297(6) 0.83281(11) 0.0216(2) Uani 1 1 d . . . . .
H2 H 0.662808 0.735812 0.845931 0.026 Uiso 1 1 calc R U . . .
B3 B 0.83138(11) 0.69203(6) 0.72150(11) 0.0222(2) Uani 1 1 d . . . . .
H3A H 0.846431 0.734128 0.661171 0.027 Uiso 1 1 calc R U . . .
B4 B 0.84746(11) 0.61086(6) 0.67085(11) 0.0227(2) Uani 1 1 d . . . . .
H4 H 0.873305 0.599401 0.577348 0.027 Uiso 1 1 calc R U . . .
B5 B 0.74600(11) 0.56185(6) 0.75047(11) 0.0216(2) Uani 1 1 d . . . . .
H5 H 0.704699 0.518185 0.709383 0.026 Uiso 1 1 calc R U . . .
B6 B 0.66827(11) 0.61267(6) 0.85146(11) 0.0216(2) Uani 1 1 d . . . . .
H6A H 0.575720 0.602405 0.877165 0.026 Uiso 1 1 calc R U . . .
B7 B 0.77023(12) 0.64546(7) 0.95390(11) 0.0261(3) Uani 1 1 d . . . . .
H7A H 0.746411 0.656651 1.048086 0.031 Uiso 1 1 calc R U . . .
B8 B 0.87014(12) 0.69433(7) 0.87424(12) 0.0272(3) Uani 1 1 d . . . . .
H8 H 0.911916 0.737673 0.915991 0.033 Uiso 1 1 calc R U . . .
B9 B 0.94794(11) 0.64385(7) 0.77490(13) 0.0272(3) Uani 1 1 d . . . . .
H9A H 1.041137 0.653990 0.751478 0.033 Uiso 1 1 calc R U . . .
B10 B 0.89580(11) 0.56368(7) 0.79248(12) 0.0259(3) Uani 1 1 d . . . . .
H10A H 0.954547 0.521014 0.780531 0.031 Uiso 1 1 calc R U . . .
B11 B 0.78586(12) 0.56473(6) 0.90351(11) 0.0248(3) Uani 1 1 d . . . . .
H11 H 0.772355 0.522741 0.964485 0.030 Uiso 1 1 calc R U . . .
N4 N 0.70784(8) 0.49965(4) 0.30252(8) 0.01801(19) Uani 1 1 d . . . . .
C11 C 0.57825(9) 0.51152(5) 0.28253(10) 0.0211(2) Uani 1 1 d . . . . .
H11A H 0.534741 0.472175 0.305129 0.025 Uiso 1 1 calc R U . . .
H11B H 0.552832 0.546743 0.335810 0.025 Uiso 1 1 calc R U . . .
C12 C 0.54589(11) 0.52915(7) 0.15575(11) 0.0311(3) Uani 1 1 d . . . . .
H12A H 0.571099 0.494734 0.102025 0.047 Uiso 1 1 calc R U . . .
H12B H 0.584666 0.569550 0.133987 0.047 Uiso 1 1 calc R U . . .
H12C H 0.461002 0.534574 0.149253 0.047 Uiso 1 1 calc R U . . .
C13 C 0.75033(10) 0.44286(5) 0.22969(10) 0.0224(2) Uani 1 1 d . . . . .
H13A H 0.736590 0.452475 0.144529 0.027 Uiso 1 1 calc R U . . .
H13B H 0.835767 0.438514 0.241718 0.027 Uiso 1 1 calc R U . . .
C14 C 0.69347(11) 0.37895(6) 0.25831(11) 0.0276(3) Uani 1 1 d . . . . .
H14B H 0.610012 0.381001 0.238475 0.041 Uiso 1 1 calc R U . . .
H14A H 0.703105 0.369704 0.343252 0.041 Uiso 1 1 calc R U . . .
H14C H 0.730448 0.344725 0.211738 0.041 Uiso 1 1 calc R U . . .
C15 C 0.72349(10) 0.48670(5) 0.43510(9) 0.0218(2) Uani 1 1 d . . . . .
H15A H 0.704338 0.526559 0.479289 0.026 Uiso 1 1 calc R U . . .
H15B H 0.666849 0.453160 0.459210 0.026 Uiso 1 1 calc R U . . .
C16 C 0.84507(12) 0.46500(7) 0.47134(11) 0.0334(3) Uani 1 1 d . . . . .
H16A H 0.861755 0.423044 0.435200 0.050 Uiso 1 1 calc R U . . .
H16B H 0.849560 0.461242 0.558102 0.050 Uiso 1 1 calc R U . . .
H16C H 0.902524 0.496693 0.444167 0.050 Uiso 1 1 calc R U . . .
C17 C 0.78013(10) 0.55741(5) 0.26403(10) 0.0231(2) Uani 1 1 d . . . . .
H17A H 0.862904 0.549005 0.285039 0.028 Uiso 1 1 calc R U . . .
H17B H 0.775136 0.560967 0.176370 0.028 Uiso 1 1 calc R U . . .
C18 C 0.74527(11) 0.62155(6) 0.31722(11) 0.0284(3) Uani 1 1 d . . . . .
H18A H 0.796568 0.655495 0.286761 0.043 Uiso 1 1 calc R U . . .
H18B H 0.752571 0.619428 0.403991 0.043 Uiso 1 1 calc R U . . .
H18C H 0.664099 0.631263 0.295356 0.043 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 C8 1.7430(14) . ?
N1 N2 1.3426(14) . ?
N1 C3 1.3460(14) . ?
N1 C4 1.4653(14) . ?
N2 N3 1.3179(14) . ?
N3 C2 1.3731(14) . ?
C1 H1 1.1200 . ?
C1 B7 1.7048(19) . ?
C1 B8 1.7088(18) . ?
C1 B9 1.7074(19) . ?
C1 B10 1.7118(18) . ?
C1 B11 1.7074(18) . ?
C2 C3 1.3716(16) . ?
C2 B1 1.5764(16) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5097(17) . ?
C5 C6 1.3865(17) . ?
C5 C10 1.3823(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(2) . ?
C8 C9 1.383(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(2) . ?
C10 H10 0.9500 . ?
B1 B2 1.7843(17) . ?
B1 B3 1.7878(17) . ?
B1 B4 1.7908(17) . ?
B1 B5 1.7829(17) . ?
B1 B6 1.7894(17) . ?
B2 H2 1.1200 . ?
B2 B3 1.7855(18) . ?
B2 B6 1.7840(18) . ?
B2 B7 1.7704(18) . ?
B2 B8 1.7673(18) . ?
B3 H3A 1.1200 . ?
B3 B4 1.7874(18) . ?
B3 B8 1.7720(19) . ?
B3 B9 1.7684(18) . ?
B4 H4 1.1200 . ?
B4 B5 1.7881(18) . ?
B4 B9 1.7723(19) . ?
B4 B10 1.7678(18) . ?
B5 H5 1.1200 . ?
B5 B6 1.7906(17) . ?
B5 B10 1.7751(18) . ?
B5 B11 1.7787(18) . ?
B6 H6A 1.1200 . ?
B6 B7 1.7701(19) . ?
B6 B11 1.7693(18) . ?
B7 H7A 1.1200 . ?
B7 B8 1.775(2) . ?
B7 B11 1.7775(19) . ?
B8 H8 1.1200 . ?
B8 B9 1.775(2) . ?
B9 H9A 1.1200 . ?
B9 B10 1.778(2) . ?
B10 H10A 1.1200 . ?
B10 B11 1.7787(19) . ?
B11 H11 1.1200 . ?
N4 C11 1.5182(13) . ?
N4 C13 1.5168(14) . ?
N4 C15 1.5246(13) . ?
N4 C17 1.5205(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5157(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5124(16) . ?
C14 H14B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5152(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5135(16) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
N2 N1 C3 110.53(9) . . ?
N2 N1 C4 120.35(9) . . ?
C3 N1 C4 129.02(10) . . ?
N3 N2 N1 106.88(9) . . ?
N2 N3 C2 109.90(9) . . ?
B7 C1 H1 117.7 . . ?
B7 C1 B8 62.66(8) . . ?
B7 C1 B9 114.61(9) . . ?
B7 C1 B10 114.69(9) . . ?
B7 C1 B11 62.79(8) . . ?
B8 C1 H1 117.8 . . ?
B8 C1 B10 114.54(9) . . ?
B9 C1 H1 117.8 . . ?
B9 C1 B8 62.61(8) . . ?
B9 C1 B10 62.67(8) . . ?
B9 C1 B11 114.65(9) . . ?
B10 C1 H1 117.8 . . ?
B11 C1 H1 117.7 . . ?
B11 C1 B8 114.65(9) . . ?
B11 C1 B10 62.69(8) . . ?
N3 C2 B1 124.85(10) . . ?
C3 C2 N3 106.37(9) . . ?
C3 C2 B1 128.79(10) . . ?
N1 C3 C2 106.33(10) . . ?
N1 C3 H3 126.8 . . ?
C2 C3 H3 126.8 . . ?
N1 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
N1 C4 C5 111.10(9) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C6 C5 C4 120.93(12) . . ?
C10 C5 C4 120.25(11) . . ?
C10 C5 C6 118.81(12) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.06(13) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.80(12) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 Cl1 119.21(11) . . ?
C7 C8 C9 121.47(13) . . ?
C9 C8 Cl1 119.32(12) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.71(14) . . ?
C10 C9 H9 120.6 . . ?
C5 C10 C9 121.11(13) . . ?
C5 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C2 B1 B2 119.39(9) . . ?
C2 B1 B3 120.59(9) . . ?
C2 B1 B4 123.44(9) . . ?
C2 B1 B5 123.70(9) . . ?
C2 B1 B6 121.36(9) . . ?
B2 B1 B3 59.98(7) . . ?
B2 B1 B4 107.89(9) . . ?
B2 B1 B6 59.90(7) . . ?
B3 B1 B4 59.93(7) . . ?
B3 B1 B6 107.93(8) . . ?
B5 B1 B2 108.12(8) . . ?
B5 B1 B3 108.11(8) . . ?
B5 B1 B4 60.05(7) . . ?
B5 B1 B6 60.16(7) . . ?
B6 B1 B4 108.00(8) . . ?
B1 B2 H2 121.7 . . ?
B1 B2 B3 60.11(7) . . ?
B3 B2 H2 121.6 . . ?
B6 B2 B1 60.19(7) . . ?
B6 B2 H2 121.6 . . ?
B6 B2 B3 108.26(9) . . ?
B7 B2 B1 107.90(9) . . ?
B7 B2 H2 121.8 . . ?
B7 B2 B3 108.05(9) . . ?
B7 B2 B6 59.73(7) . . ?
B8 B2 B1 107.96(9) . . ?
B8 B2 H2 121.7 . . ?
B8 B2 B3 59.83(7) . . ?
B8 B2 B6 108.06(9) . . ?
B8 B2 B7 60.23(8) . . ?
B1 B3 H3A 121.9 . . ?
B2 B3 B1 59.91(7) . . ?
B2 B3 H3A 121.9 . . ?
B2 B3 B4 107.98(9) . . ?
B4 B3 B1 60.12(7) . . ?
B4 B3 H3A 121.6 . . ?
B8 B3 B1 107.59(9) . . ?
B8 B3 B2 59.57(7) . . ?
B8 B3 H3A 121.9 . . ?
B8 B3 B4 107.98(9) . . ?
B9 B3 B1 107.73(9) . . ?
B9 B3 B2 107.70(9) . . ?
B9 B3 H3A 121.9 . . ?
B9 B3 B4 59.79(7) . . ?
B9 B3 B8 60.18(8) . . ?
B1 B4 H4 122.1 . . ?
B3 B4 B1 59.95(7) . . ?
B3 B4 H4 121.8 . . ?
B3 B4 B5 107.90(8) . . ?
B5 B4 B1 59.76(7) . . ?
B5 B4 H4 121.7 . . ?
B9 B4 B1 107.43(9) . . ?
B9 B4 B3 59.57(7) . . ?
B9 B4 H4 121.9 . . ?
B9 B4 B5 108.01(9) . . ?
B10 B4 B1 107.53(9) . . ?
B10 B4 B3 107.89(9) . . ?
B10 B4 H4 121.7 . . ?
B10 B4 B5 59.89(7) . . ?
B10 B4 B9 60.31(8) . . ?
B1 B5 B4 60.20(7) . . ?
B1 B5 H5 121.8 . . ?
B1 B5 B6 60.10(7) . . ?
B4 B5 H5 121.8 . . ?
B4 B5 B6 108.06(9) . . ?
B6 B5 H5 121.9 . . ?
B10 B5 B1 107.56(9) . . ?
B10 B5 B4 59.49(7) . . ?
B10 B5 H5 122.1 . . ?
B10 B5 B6 107.54(9) . . ?
B10 B5 B11 60.07(7) . . ?
B11 B5 B1 107.50(9) . . ?
B11 B5 B4 107.62(9) . . ?
B11 B5 H5 122.1 . . ?
B11 B5 B6 59.43(7) . . ?
B1 B6 B5 59.74(7) . . ?
B1 B6 H6A 122.0 . . ?
B2 B6 B1 59.91(7) . . ?
B2 B6 B5 107.80(8) . . ?
B2 B6 H6A 121.9 . . ?
B5 B6 H6A 121.8 . . ?
B7 B6 B1 107.70(9) . . ?
B7 B6 B2 59.75(7) . . ?
B7 B6 B5 108.14(9) . . ?
B7 B6 H6A 121.7 . . ?
B11 B6 B1 107.63(8) . . ?
B11 B6 B2 107.89(9) . . ?
B11 B6 B5 59.95(7) . . ?
B11 B6 H6A 121.7 . . ?
B11 B6 B7 60.29(7) . . ?
C1 B7 B2 104.64(9) . . ?
C1 B7 B6 104.75(9) . . ?
C1 B7 H7A 124.8 . . ?
C1 B7 B8 58.78(8) . . ?
C1 B7 B11 58.68(7) . . ?
B2 B7 H7A 122.3 . . ?
B2 B7 B8 59.80(7) . . ?
B2 B7 B11 108.14(9) . . ?
B6 B7 B2 60.51(7) . . ?
B6 B7 H7A 122.1 . . ?
B6 B7 B8 108.34(9) . . ?
B6 B7 B11 59.83(7) . . ?
B8 B7 H7A 121.4 . . ?
B8 B7 B11 108.09(9) . . ?
B11 B7 H7A 121.5 . . ?
C1 B8 B2 104.61(9) . . ?
C1 B8 B3 104.66(9) . . ?
C1 B8 B7 58.56(8) . . ?
C1 B8 H8 125.0 . . ?
C1 B8 B9 58.65(8) . . ?
B2 B8 B3 60.59(7) . . ?
B2 B8 B7 59.97(7) . . ?
B2 B8 H8 122.2 . . ?
B2 B8 B9 108.21(9) . . ?
B3 B8 B7 108.44(9) . . ?
B3 B8 H8 122.1 . . ?
B3 B8 B9 59.81(7) . . ?
B7 B8 H8 121.4 . . ?
B7 B8 B9 107.96(10) . . ?
B9 B8 H8 121.5 . . ?
C1 B9 B3 104.88(9) . . ?
C1 B9 B4 104.81(9) . . ?
C1 B9 B8 58.73(8) . . ?
C1 B9 H9A 124.8 . . ?
C1 B9 B10 58.79(8) . . ?
B3 B9 B4 60.64(7) . . ?
B3 B9 B8 60.01(7) . . ?
B3 B9 H9A 122.1 . . ?
B3 B9 B10 108.27(9) . . ?
B4 B9 B8 108.52(9) . . ?
B4 B9 H9A 122.1 . . ?
B4 B9 B10 59.72(7) . . ?
B8 B9 H9A 121.3 . . ?
B8 B9 B10 108.15(10) . . ?
B10 B9 H9A 121.5 . . ?
C1 B10 B4 104.82(9) . . ?
C1 B10 B5 104.77(9) . . ?
C1 B10 B9 58.54(8) . . ?
C1 B10 H10A 124.9 . . ?
C1 B10 B11 58.53(8) . . ?
B4 B10 B5 60.62(7) . . ?
B4 B10 B9 59.97(8) . . ?
B4 B10 H10A 122.0 . . ?
B4 B10 B11 108.52(9) . . ?
B5 B10 B9 108.33(9) . . ?
B5 B10 H10A 122.0 . . ?
B5 B10 B11 60.07(7) . . ?
B9 B10 H10A 121.6 . . ?
B9 B10 B11 107.82(9) . . ?
B11 B10 H10A 121.5 . . ?
C1 B11 B5 104.80(9) . . ?
C1 B11 B6 104.67(9) . . ?
C1 B11 B7 58.53(8) . . ?
C1 B11 B10 58.78(8) . . ?
C1 B11 H11 124.9 . . ?
B5 B11 H11 122.1 . . ?
B6 B11 B5 60.62(7) . . ?
B6 B11 B7 59.87(7) . . ?
B6 B11 B10 108.32(9) . . ?
B6 B11 H11 122.1 . . ?
B7 B11 B5 108.34(9) . . ?
B7 B11 B10 107.98(9) . . ?
B7 B11 H11 121.5 . . ?
B10 B11 B5 59.86(7) . . ?
B10 B11 H11 121.4 . . ?
C11 N4 C15 106.35(8) . . ?
C11 N4 C17 111.27(8) . . ?
C13 N4 C11 111.24(8) . . ?
C13 N4 C15 110.82(8) . . ?
C13 N4 C17 106.33(8) . . ?
C17 N4 C15 110.91(8) . . ?
N4 C11 H11A 108.7 . . ?
N4 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 N4 114.23(9) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 H13A 108.5 . . ?
N4 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 N4 115.21(9) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14B C14 H14A 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
N4 C15 H15A 108.6 . . ?
N4 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 N4 114.64(9) . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 H17A 108.3 . . ?
N4 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 N4 115.77(9) . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Cl1 C8 C9 C10 178.70(13) . . . . ?
N1 N2 N3 C2 0.27(12) . . . . ?
N1 C4 C5 C6 -90.01(13) . . . . ?
N1 C4 C5 C10 88.54(15) . . . . ?
N2 N1 C3 C2 0.12(13) . . . . ?
N2 N1 C4 C5 103.36(12) . . . . ?
N2 N3 C2 C3 -0.20(12) . . . . ?
N2 N3 C2 B1 179.71(10) . . . . ?
N3 C2 C3 N1 0.05(12) . . . . ?
N3 C2 B1 B2 -144.06(10) . . . . ?
N3 C2 B1 B3 145.46(10) . . . . ?
N3 C2 B1 B4 73.34(14) . . . . ?
N3 C2 B1 B5 -0.47(16) . . . . ?
N3 C2 B1 B6 -73.38(14) . . . . ?
C1 B7 B8 B2 134.01(9) . . . . ?
C1 B7 B8 B3 96.25(10) . . . . ?
C1 B7 B8 B9 32.94(9) . . . . ?
C1 B7 B11 B5 -96.48(10) . . . . ?
C1 B7 B11 B6 -134.30(9) . . . . ?
C1 B7 B11 B10 -33.12(8) . . . . ?
C1 B8 B9 B3 134.21(9) . . . . ?
C1 B8 B9 B4 96.43(10) . . . . ?
C1 B8 B9 B10 33.16(9) . . . . ?
C1 B9 B10 B4 134.42(9) . . . . ?
C1 B9 B10 B5 96.45(10) . . . . ?
C1 B9 B10 B11 32.91(8) . . . . ?
C1 B10 B11 B5 134.22(9) . . . . ?
C1 B10 B11 B6 96.39(10) . . . . ?
C1 B10 B11 B7 33.03(8) . . . . ?
C2 B1 B2 B3 -110.43(11) . . . . ?
C2 B1 B2 B6 111.33(11) . . . . ?
C2 B1 B2 B7 148.63(10) . . . . ?
C2 B1 B2 B8 -147.72(10) . . . . ?
C2 B1 B3 B2 108.47(11) . . . . ?
C2 B1 B3 B4 -113.42(11) . . . . ?
C2 B1 B3 B8 145.55(10) . . . . ?
C2 B1 B3 B9 -150.95(10) . . . . ?
C2 B1 B4 B3 108.80(11) . . . . ?
C2 B1 B4 B5 -112.76(11) . . . . ?
C2 B1 B4 B9 146.16(10) . . . . ?
C2 B1 B4 B10 -150.28(10) . . . . ?
C2 B1 B5 B4 112.34(11) . . . . ?
C2 B1 B5 B6 -109.79(11) . . . . ?
C2 B1 B5 B10 149.69(10) . . . . ?
C2 B1 B5 B11 -146.99(10) . . . . ?
C2 B1 B6 B2 -108.12(11) . . . . ?
C2 B1 B6 B5 113.55(11) . . . . ?
C2 B1 B6 B7 -145.37(10) . . . . ?
C2 B1 B6 B11 151.02(10) . . . . ?
C3 N1 N2 N3 -0.24(12) . . . . ?
C3 N1 C4 C5 -72.47(15) . . . . ?
C3 C2 B1 B2 35.83(16) . . . . ?
C3 C2 B1 B3 -34.66(16) . . . . ?
C3 C2 B1 B4 -106.77(14) . . . . ?
C3 C2 B1 B5 179.42(11) . . . . ?
C3 C2 B1 B6 106.51(13) . . . . ?
C4 N1 N2 N3 -176.79(9) . . . . ?
C4 N1 C3 C2 176.28(10) . . . . ?
C4 C5 C6 C7 176.74(11) . . . . ?
C4 C5 C10 C9 -176.78(14) . . . . ?
C5 C6 C7 C8 0.3(2) . . . . ?
C6 C5 C10 C9 1.8(2) . . . . ?
C6 C7 C8 Cl1 -178.72(10) . . . . ?
C6 C7 C8 C9 1.4(2) . . . . ?
C7 C8 C9 C10 -1.4(3) . . . . ?
C8 C9 C10 C5 -0.2(3) . . . . ?
C10 C5 C6 C7 -1.8(2) . . . . ?
B1 C2 C3 N1 -179.86(10) . . . . ?
B1 B2 B3 B4 -37.49(8) . . . . ?
B1 B2 B3 B8 -138.20(9) . . . . ?
B1 B2 B3 B9 -100.64(10) . . . . ?
B1 B2 B6 B5 37.09(8) . . . . ?
B1 B2 B6 B7 138.12(9) . . . . ?
B1 B2 B6 B11 100.41(9) . . . . ?
B1 B2 B7 C1 61.39(11) . . . . ?
B1 B2 B7 B6 -37.50(8) . . . . ?
B1 B2 B7 B8 100.86(10) . . . . ?
B1 B2 B7 B11 0.07(12) . . . . ?
B1 B2 B8 C1 -61.42(11) . . . . ?
B1 B2 B8 B3 37.40(8) . . . . ?
B1 B2 B8 B7 -100.77(10) . . . . ?
B1 B2 B8 B9 -0.12(12) . . . . ?
B1 B3 B4 B5 -37.04(8) . . . . ?
B1 B3 B4 B9 -137.82(9) . . . . ?
B1 B3 B4 B10 -100.31(9) . . . . ?
B1 B3 B8 C1 61.50(11) . . . . ?
B1 B3 B8 B2 -37.23(8) . . . . ?
B1 B3 B8 B7 0.26(12) . . . . ?
B1 B3 B8 B9 100.75(10) . . . . ?
B1 B3 B9 C1 -61.18(11) . . . . ?
B1 B3 B9 B4 37.68(8) . . . . ?
B1 B3 B9 B8 -100.52(10) . . . . ?
B1 B3 B9 B10 0.33(12) . . . . ?
B1 B4 B5 B6 -37.71(8) . . . . ?
B1 B4 B5 B10 -137.83(9) . . . . ?
B1 B4 B5 B11 -100.47(9) . . . . ?
B1 B4 B9 C1 61.45(11) . . . . ?
B1 B4 B9 B3 -37.53(8) . . . . ?
B1 B4 B9 B8 -0.02(12) . . . . ?
B1 B4 B9 B10 100.63(9) . . . . ?
B1 B4 B10 C1 -61.39(11) . . . . ?
B1 B4 B10 B5 37.46(8) . . . . ?
B1 B4 B10 B9 -100.45(10) . . . . ?
B1 B4 B10 B11 -0.13(12) . . . . ?
B1 B5 B6 B2 -37.17(8) . . . . ?
B1 B5 B6 B7 -100.32(9) . . . . ?
B1 B5 B6 B11 -137.95(9) . . . . ?
B1 B5 B10 C1 61.26(11) . . . . ?
B1 B5 B10 B4 -37.66(8) . . . . ?
B1 B5 B10 B9 0.03(12) . . . . ?
B1 B5 B10 B11 100.47(9) . . . . ?
B1 B5 B11 C1 -61.23(11) . . . . ?
B1 B5 B11 B6 37.50(8) . . . . ?
B1 B5 B11 B7 0.01(12) . . . . ?
B1 B5 B11 B10 -100.57(9) . . . . ?
B1 B6 B7 C1 -61.38(11) . . . . ?
B1 B6 B7 B2 37.32(8) . . . . ?
B1 B6 B7 B8 0.10(12) . . . . ?
B1 B6 B7 B11 -100.60(9) . . . . ?
B1 B6 B11 C1 61.59(11) . . . . ?
B1 B6 B11 B5 -37.37(8) . . . . ?
B1 B6 B11 B7 100.71(10) . . . . ?
B1 B6 B11 B10 0.13(12) . . . . ?
B2 B1 B3 B4 138.11(9) . . . . ?
B2 B1 B3 B8 37.08(8) . . . . ?
B2 B1 B3 B9 100.58(10) . . . . ?
B2 B1 B4 B3 -37.41(8) . . . . ?
B2 B1 B4 B5 101.02(9) . . . . ?
B2 B1 B4 B9 -0.05(11) . . . . ?
B2 B1 B4 B10 63.51(11) . . . . ?
B2 B1 B5 B4 -100.63(9) . . . . ?
B2 B1 B5 B6 37.24(8) . . . . ?
B2 B1 B5 B10 -63.29(10) . . . . ?
B2 B1 B5 B11 0.04(11) . . . . ?
B2 B1 B6 B5 -138.33(9) . . . . ?
B2 B1 B6 B7 -37.25(8) . . . . ?
B2 B1 B6 B11 -100.86(10) . . . . ?
B2 B3 B4 B1 37.40(8) . . . . ?
B2 B3 B4 B5 0.37(11) . . . . ?
B2 B3 B4 B9 -100.42(10) . . . . ?
B2 B3 B4 B10 -62.91(11) . . . . ?
B2 B3 B8 C1 98.73(10) . . . . ?
B2 B3 B8 B7 37.49(9) . . . . ?
B2 B3 B8 B9 137.98(10) . . . . ?
B2 B3 B9 C1 2.05(12) . . . . ?
B2 B3 B9 B4 100.91(9) . . . . ?
B2 B3 B9 B8 -37.29(9) . . . . ?
B2 B3 B9 B10 63.56(12) . . . . ?
B2 B6 B7 C1 -98.71(10) . . . . ?
B2 B6 B7 B8 -37.22(9) . . . . ?
B2 B6 B7 B11 -137.92(9) . . . . ?
B2 B6 B11 C1 -1.66(11) . . . . ?
B2 B6 B11 B5 -100.62(9) . . . . ?
B2 B6 B11 B7 37.47(8) . . . . ?
B2 B6 B11 B10 -63.12(11) . . . . ?
B2 B7 B8 C1 -134.01(9) . . . . ?
B2 B7 B8 B3 -37.76(9) . . . . ?
B2 B7 B8 B9 -101.07(10) . . . . ?
B2 B7 B11 C1 96.43(10) . . . . ?
B2 B7 B11 B5 -0.04(12) . . . . ?
B2 B7 B11 B6 -37.87(9) . . . . ?
B2 B7 B11 B10 63.31(11) . . . . ?
B2 B8 B9 C1 -96.34(10) . . . . ?
B2 B8 B9 B3 37.87(9) . . . . ?
B2 B8 B9 B4 0.09(12) . . . . ?
B2 B8 B9 B10 -63.18(11) . . . . ?
B3 B1 B2 B6 -138.24(9) . . . . ?
B3 B1 B2 B7 -100.94(10) . . . . ?
B3 B1 B2 B8 -37.28(8) . . . . ?
B3 B1 B4 B5 138.43(9) . . . . ?
B3 B1 B4 B9 37.36(8) . . . . ?
B3 B1 B4 B10 100.92(10) . . . . ?
B3 B1 B5 B4 -37.17(8) . . . . ?
B3 B1 B5 B6 100.70(9) . . . . ?
B3 B1 B5 B10 0.18(11) . . . . ?
B3 B1 B5 B11 63.50(10) . . . . ?
B3 B1 B6 B2 37.31(8) . . . . ?
B3 B1 B6 B5 -101.02(9) . . . . ?
B3 B1 B6 B7 0.06(11) . . . . ?
B3 B1 B6 B11 -63.55(11) . . . . ?
B3 B2 B6 B1 -37.45(8) . . . . ?
B3 B2 B6 B5 -0.36(11) . . . . ?
B3 B2 B6 B7 100.67(10) . . . . ?
B3 B2 B6 B11 62.96(11) . . . . ?
B3 B2 B7 C1 -2.15(12) . . . . ?
B3 B2 B7 B6 -101.04(9) . . . . ?
B3 B2 B7 B8 37.33(9) . . . . ?
B3 B2 B7 B11 -63.47(11) . . . . ?
B3 B2 B8 C1 -98.82(10) . . . . ?
B3 B2 B8 B7 -138.18(10) . . . . ?
B3 B2 B8 B9 -37.52(9) . . . . ?
B3 B4 B5 B1 37.12(8) . . . . ?
B3 B4 B5 B6 -0.59(11) . . . . ?
B3 B4 B5 B10 -100.71(10) . . . . ?
B3 B4 B5 B11 -63.35(11) . . . . ?
B3 B4 B9 C1 98.98(10) . . . . ?
B3 B4 B9 B8 37.51(9) . . . . ?
B3 B4 B9 B10 138.16(9) . . . . ?
B3 B4 B10 C1 1.88(11) . . . . ?
B3 B4 B10 B5 100.72(9) . . . . ?
B3 B4 B10 B9 -37.19(9) . . . . ?
B3 B4 B10 B11 63.14(11) . . . . ?
B3 B8 B9 C1 -134.21(9) . . . . ?
B3 B8 B9 B4 -37.78(9) . . . . ?
B3 B8 B9 B10 -101.05(10) . . . . ?
B3 B9 B10 C1 -96.67(10) . . . . ?
B3 B9 B10 B4 37.75(9) . . . . ?
B3 B9 B10 B5 -0.23(12) . . . . ?
B3 B9 B10 B11 -63.76(12) . . . . ?
B4 B1 B2 B3 37.39(8) . . . . ?
B4 B1 B2 B6 -100.85(9) . . . . ?
B4 B1 B2 B7 -63.55(11) . . . . ?
B4 B1 B2 B8 0.10(11) . . . . ?
B4 B1 B3 B2 -138.11(9) . . . . ?
B4 B1 B3 B8 -101.03(9) . . . . ?
B4 B1 B3 B9 -37.53(8) . . . . ?
B4 B1 B5 B6 137.87(9) . . . . ?
B4 B1 B5 B10 37.34(8) . . . . ?
B4 B1 B5 B11 100.66(9) . . . . ?
B4 B1 B6 B2 100.66(9) . . . . ?
B4 B1 B6 B5 -37.67(8) . . . . ?
B4 B1 B6 B7 63.41(11) . . . . ?
B4 B1 B6 B11 -0.20(12) . . . . ?
B4 B3 B8 C1 -1.98(12) . . . . ?
B4 B3 B8 B2 -100.70(9) . . . . ?
B4 B3 B8 B7 -63.22(11) . . . . ?
B4 B3 B8 B9 37.27(9) . . . . ?
B4 B3 B9 C1 -98.86(10) . . . . ?
B4 B3 B9 B8 -138.20(10) . . . . ?
B4 B3 B9 B10 -37.35(9) . . . . ?
B4 B5 B6 B1 37.75(8) . . . . ?
B4 B5 B6 B2 0.59(11) . . . . ?
B4 B5 B6 B7 -62.57(11) . . . . ?
B4 B5 B6 B11 -100.20(10) . . . . ?
B4 B5 B10 C1 98.92(10) . . . . ?
B4 B5 B10 B9 37.69(9) . . . . ?
B4 B5 B10 B11 138.13(9) . . . . ?
B4 B5 B11 C1 2.24(11) . . . . ?
B4 B5 B11 B6 100.97(9) . . . . ?
B4 B5 B11 B7 63.47(11) . . . . ?
B4 B5 B11 B10 -37.10(8) . . . . ?
B4 B9 B10 C1 -134.42(9) . . . . ?
B4 B9 B10 B5 -37.98(8) . . . . ?
B4 B9 B10 B11 -101.51(10) . . . . ?
B4 B10 B11 C1 -96.39(10) . . . . ?
B4 B10 B11 B5 37.83(9) . . . . ?
B4 B10 B11 B6 0.00(12) . . . . ?
B4 B10 B11 B7 -63.36(11) . . . . ?
B5 B1 B2 B3 100.88(9) . . . . ?
B5 B1 B2 B6 -37.36(8) . . . . ?
B5 B1 B2 B7 -0.06(11) . . . . ?
B5 B1 B2 B8 63.59(11) . . . . ?
B5 B1 B3 B2 -100.89(9) . . . . ?
B5 B1 B3 B4 37.22(8) . . . . ?
B5 B1 B3 B8 -63.81(11) . . . . ?
B5 B1 B3 B9 -0.32(11) . . . . ?
B5 B1 B4 B3 -138.43(9) . . . . ?
B5 B1 B4 B9 -101.07(10) . . . . ?
B5 B1 B4 B10 -37.52(8) . . . . ?
B5 B1 B6 B2 138.33(9) . . . . ?
B5 B1 B6 B7 101.08(10) . . . . ?
B5 B1 B6 B11 37.47(8) . . . . ?
B5 B4 B9 C1 -1.61(12) . . . . ?
B5 B4 B9 B3 -100.59(9) . . . . ?
B5 B4 B9 B8 -63.08(11) . . . . ?
B5 B4 B9 B10 37.57(8) . . . . ?
B5 B4 B10 C1 -98.85(10) . . . . ?
B5 B4 B10 B9 -137.91(9) . . . . ?
B5 B4 B10 B11 -37.59(9) . . . . ?
B5 B6 B7 C1 1.74(11) . . . . ?
B5 B6 B7 B2 100.44(9) . . . . ?
B5 B6 B7 B8 63.22(11) . . . . ?
B5 B6 B7 B11 -37.48(8) . . . . ?
B5 B6 B11 C1 98.96(9) . . . . ?
B5 B6 B11 B7 138.09(9) . . . . ?
B5 B6 B11 B10 37.50(9) . . . . ?
B5 B10 B11 C1 -134.22(9) . . . . ?
B5 B10 B11 B6 -37.83(9) . . . . ?
B5 B10 B11 B7 -101.19(10) . . . . ?
B6 B1 B2 B3 138.24(9) . . . . ?
B6 B1 B2 B7 37.30(8) . . . . ?
B6 B1 B2 B8 100.95(9) . . . . ?
B6 B1 B3 B2 -37.27(8) . . . . ?
B6 B1 B3 B4 100.84(9) . . . . ?
B6 B1 B3 B8 -0.20(11) . . . . ?
B6 B1 B3 B9 63.30(11) . . . . ?
B6 B1 B4 B3 -100.71(9) . . . . ?
B6 B1 B4 B5 37.72(8) . . . . ?
B6 B1 B4 B9 -63.35(11) . . . . ?
B6 B1 B4 B10 0.21(12) . . . . ?
B6 B1 B5 B4 -137.87(9) . . . . ?
B6 B1 B5 B10 -100.53(9) . . . . ?
B6 B1 B5 B11 -37.20(8) . . . . ?
B6 B2 B3 B1 37.49(8) . . . . ?
B6 B2 B3 B4 0.00(11) . . . . ?
B6 B2 B3 B8 -100.71(10) . . . . ?
B6 B2 B3 B9 -63.15(11) . . . . ?
B6 B2 B7 C1 98.89(9) . . . . ?
B6 B2 B7 B8 138.36(9) . . . . ?
B6 B2 B7 B11 37.57(9) . . . . ?
B6 B2 B8 C1 2.23(11) . . . . ?
B6 B2 B8 B3 101.05(9) . . . . ?
B6 B2 B8 B7 -37.13(8) . . . . ?
B6 B2 B8 B9 63.53(11) . . . . ?
B6 B5 B10 C1 -2.10(11) . . . . ?
B6 B5 B10 B4 -101.02(9) . . . . ?
B6 B5 B10 B9 -63.33(11) . . . . ?
B6 B5 B10 B11 37.11(8) . . . . ?
B6 B5 B11 C1 -98.73(10) . . . . ?
B6 B5 B11 B7 -37.50(9) . . . . ?
B6 B5 B11 B10 -138.07(9) . . . . ?
B6 B7 B8 C1 -96.47(10) . . . . ?
B6 B7 B8 B2 37.54(9) . . . . ?
B6 B7 B8 B3 -0.22(12) . . . . ?
B6 B7 B8 B9 -63.53(11) . . . . ?
B6 B7 B11 C1 134.30(9) . . . . ?
B6 B7 B11 B5 37.82(8) . . . . ?
B6 B7 B11 B10 101.17(9) . . . . ?
B7 C1 B8 B2 -40.05(8) . . . . ?
B7 C1 B8 B3 -102.90(10) . . . . ?
B7 C1 B8 B9 -142.72(10) . . . . ?
B7 C1 B9 B3 -3.68(13) . . . . ?
B7 C1 B9 B4 -66.65(12) . . . . ?
B7 C1 B9 B8 36.28(10) . . . . ?
B7 C1 B9 B10 -106.29(11) . . . . ?
B7 C1 B10 B4 66.40(12) . . . . ?
B7 C1 B10 B5 3.46(13) . . . . ?
B7 C1 B10 B9 106.16(11) . . . . ?
B7 C1 B10 B11 -36.51(9) . . . . ?
B7 C1 B11 B5 102.69(9) . . . . ?
B7 C1 B11 B6 39.79(8) . . . . ?
B7 C1 B11 B10 142.57(9) . . . . ?
B7 B2 B3 B1 100.70(9) . . . . ?
B7 B2 B3 B4 63.21(11) . . . . ?
B7 B2 B3 B8 -37.50(9) . . . . ?
B7 B2 B3 B9 0.06(12) . . . . ?
B7 B2 B6 B1 -138.12(9) . . . . ?
B7 B2 B6 B5 -101.03(10) . . . . ?
B7 B2 B6 B11 -37.71(9) . . . . ?
B7 B2 B8 C1 39.35(8) . . . . ?
B7 B2 B8 B3 138.18(10) . . . . ?
B7 B2 B8 B9 100.65(10) . . . . ?
B7 B6 B11 C1 -39.13(8) . . . . ?
B7 B6 B11 B5 -138.09(9) . . . . ?
B7 B6 B11 B10 -100.59(10) . . . . ?
B7 B8 B9 C1 -32.90(9) . . . . ?
B7 B8 B9 B3 101.31(10) . . . . ?
B7 B8 B9 B4 63.53(11) . . . . ?
B7 B8 B9 B10 0.26(12) . . . . ?
B8 C1 B7 B2 39.97(9) . . . . ?
B8 C1 B7 B6 102.76(9) . . . . ?
B8 C1 B7 B11 142.55(9) . . . . ?
B8 C1 B9 B3 -39.96(9) . . . . ?
B8 C1 B9 B4 -102.93(10) . . . . ?
B8 C1 B9 B10 -142.57(9) . . . . ?
B8 C1 B10 B4 -3.38(13) . . . . ?
B8 C1 B10 B5 -66.31(12) . . . . ?
B8 C1 B10 B9 36.39(9) . . . . ?
B8 C1 B10 B11 -106.28(11) . . . . ?
B8 C1 B11 B5 66.22(12) . . . . ?
B8 C1 B11 B6 3.32(13) . . . . ?
B8 C1 B11 B7 -36.47(9) . . . . ?
B8 C1 B11 B10 106.10(11) . . . . ?
B8 B2 B3 B1 138.20(9) . . . . ?
B8 B2 B3 B4 100.71(10) . . . . ?
B8 B2 B3 B9 37.56(9) . . . . ?
B8 B2 B6 B1 -100.77(9) . . . . ?
B8 B2 B6 B5 -63.68(11) . . . . ?
B8 B2 B6 B7 37.35(9) . . . . ?
B8 B2 B6 B11 -0.36(11) . . . . ?
B8 B2 B7 C1 -39.47(9) . . . . ?
B8 B2 B7 B6 -138.36(9) . . . . ?
B8 B2 B7 B11 -100.80(10) . . . . ?
B8 B3 B4 B1 100.37(9) . . . . ?
B8 B3 B4 B5 63.33(11) . . . . ?
B8 B3 B4 B9 -37.45(9) . . . . ?
B8 B3 B4 B10 0.06(12) . . . . ?
B8 B3 B9 C1 39.34(9) . . . . ?
B8 B3 B9 B4 138.20(10) . . . . ?
B8 B3 B9 B10 100.85(10) . . . . ?
B8 B7 B11 C1 33.17(8) . . . . ?
B8 B7 B11 B5 -63.31(11) . . . . ?
B8 B7 B11 B6 -101.13(10) . . . . ?
B8 B7 B11 B10 0.04(12) . . . . ?
B8 B9 B10 C1 -33.14(9) . . . . ?
B8 B9 B10 B4 101.28(10) . . . . ?
B8 B9 B10 B5 63.30(11) . . . . ?
B8 B9 B10 B11 -0.23(12) . . . . ?
B9 C1 B7 B2 3.71(13) . . . . ?
B9 C1 B7 B6 66.50(12) . . . . ?
B9 C1 B7 B8 -36.26(10) . . . . ?
B9 C1 B7 B11 106.28(11) . . . . ?
B9 C1 B8 B2 102.67(10) . . . . ?
B9 C1 B8 B3 39.82(9) . . . . ?
B9 C1 B8 B7 142.72(10) . . . . ?
B9 C1 B10 B4 -39.76(8) . . . . ?
B9 C1 B10 B5 -102.70(9) . . . . ?
B9 C1 B10 B11 -142.67(9) . . . . ?
B9 C1 B11 B5 -3.52(13) . . . . ?
B9 C1 B11 B6 -66.43(12) . . . . ?
B9 C1 B11 B7 -106.21(11) . . . . ?
B9 C1 B11 B10 36.36(9) . . . . ?
B9 B3 B4 B1 137.82(9) . . . . ?
B9 B3 B4 B5 100.78(10) . . . . ?
B9 B3 B4 B10 37.51(9) . . . . ?
B9 B3 B8 C1 -39.25(9) . . . . ?
B9 B3 B8 B2 -137.98(10) . . . . ?
B9 B3 B8 B7 -100.49(10) . . . . ?
B9 B4 B5 B1 100.08(9) . . . . ?
B9 B4 B5 B6 62.37(11) . . . . ?
B9 B4 B5 B10 -37.75(9) . . . . ?
B9 B4 B5 B11 -0.39(12) . . . . ?
B9 B4 B10 C1 39.06(9) . . . . ?
B9 B4 B10 B5 137.91(9) . . . . ?
B9 B4 B10 B11 100.32(10) . . . . ?
B9 B10 B11 C1 -32.91(8) . . . . ?
B9 B10 B11 B5 101.30(10) . . . . ?
B9 B10 B11 B6 63.47(11) . . . . ?
B9 B10 B11 B7 0.12(12) . . . . ?
B10 C1 B7 B2 -66.10(12) . . . . ?
B10 C1 B7 B6 -3.31(13) . . . . ?
B10 C1 B7 B8 -106.07(11) . . . . ?
B10 C1 B7 B11 36.47(9) . . . . ?
B10 C1 B8 B2 66.26(12) . . . . ?
B10 C1 B8 B3 3.41(13) . . . . ?
B10 C1 B8 B7 106.31(11) . . . . ?
B10 C1 B8 B9 -36.41(10) . . . . ?
B10 C1 B9 B3 102.61(10) . . . . ?
B10 C1 B9 B4 39.64(8) . . . . ?
B10 C1 B9 B8 142.57(9) . . . . ?
B10 C1 B11 B5 -39.87(8) . . . . ?
B10 C1 B11 B6 -102.78(9) . . . . ?
B10 C1 B11 B7 -142.57(9) . . . . ?
B10 B4 B5 B1 137.83(9) . . . . ?
B10 B4 B5 B6 100.12(10) . . . . ?
B10 B4 B5 B11 37.36(9) . . . . ?
B10 B4 B9 C1 -39.18(8) . . . . ?
B10 B4 B9 B3 -138.16(9) . . . . ?
B10 B4 B9 B8 -100.65(10) . . . . ?
B10 B5 B6 B1 100.56(9) . . . . ?
B10 B5 B6 B2 63.39(11) . . . . ?
B10 B5 B6 B7 0.23(11) . . . . ?
B10 B5 B6 B11 -37.39(9) . . . . ?
B10 B5 B11 C1 39.34(8) . . . . ?
B10 B5 B11 B6 138.07(9) . . . . ?
B10 B5 B11 B7 100.58(10) . . . . ?
B11 C1 B7 B2 -102.57(9) . . . . ?
B11 C1 B7 B6 -39.78(8) . . . . ?
B11 C1 B7 B8 -142.55(9) . . . . ?
B11 C1 B8 B2 -3.53(13) . . . . ?
B11 C1 B8 B3 -66.39(12) . . . . ?
B11 C1 B8 B7 36.52(9) . . . . ?
B11 C1 B8 B9 -106.21(11) . . . . ?
B11 C1 B9 B3 66.24(12) . . . . ?
B11 C1 B9 B4 3.28(13) . . . . ?
B11 C1 B9 B8 106.21(11) . . . . ?
B11 C1 B9 B10 -36.36(9) . . . . ?
B11 C1 B10 B4 102.90(9) . . . . ?
B11 C1 B10 B5 39.97(8) . . . . ?
B11 C1 B10 B9 142.67(9) . . . . ?
B11 B5 B6 B1 137.95(9) . . . . ?
B11 B5 B6 B2 100.79(10) . . . . ?
B11 B5 B6 B7 37.63(9) . . . . ?
B11 B5 B10 C1 -39.21(8) . . . . ?
B11 B5 B10 B4 -138.13(9) . . . . ?
B11 B5 B10 B9 -100.45(10) . . . . ?
B11 B6 B7 C1 39.22(8) . . . . ?
B11 B6 B7 B2 137.92(9) . . . . ?
B11 B6 B7 B8 100.70(10) . . . . ?
B11 B7 B8 C1 -33.13(8) . . . . ?
B11 B7 B8 B2 100.88(10) . . . . ?
B11 B7 B8 B3 63.12(11) . . . . ?
B11 B7 B8 B9 -0.19(12) . . . . ?
C11 N4 C13 C14 -61.55(12) . . . . ?
C11 N4 C15 C16 172.37(10) . . . . ?
C11 N4 C17 C18 53.32(12) . . . . ?
C13 N4 C11 C12 -62.52(12) . . . . ?
C13 N4 C15 C16 51.34(12) . . . . ?
C13 N4 C17 C18 174.58(9) . . . . ?
C15 N4 C11 C12 176.72(9) . . . . ?
C15 N4 C13 C14 56.54(12) . . . . ?
C15 N4 C17 C18 -64.85(12) . . . . ?
C17 N4 C11 C12 55.84(12) . . . . ?
C17 N4 C13 C14 177.16(9) . . . . ?
C17 N4 C15 C16 -66.52(12) . . . . ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_olex2_submission_special_instructions 'No special instructions were received'
