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

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

data_231024_or
_database_code_depnum_ccdc_archive 'CCDC 2407119'
loop_
_audit_author_name
_audit_author_address
'Haoran Li'
;Zhejiang University Department of Chemistry
China
;
_audit_update_record             
;
2024-12-03 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2023-10-31
_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         'C12 H33 B11 N2 O2'
_chemical_formula_sum            'C12 H33 B11 N2 O2'
_chemical_formula_weight         356.31
_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   10.0719(4)
_cell_length_b                   10.9585(5)
_cell_length_c                   18.5142(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2043.47(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4884
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.532
_cell_measurement_theta_min      4.077
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1206 before and 0.0610 after correction.
The Ratio of minimum to maximum transmission is 0.8084.
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    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26841
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.615
_diffrn_reflns_theta_min         4.078
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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                1862
_reflns_number_total             2466
_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         0.371
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1016P)²+0.4777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H8C(0.5)
3.a Ternary CH refined with riding coordinates:
 N1(H1), C6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2)
3.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C8(H8A,H8B,H8C), C4(H4A,H4B,H4C)
3.e Boron cage BH refined with riding coordinates:
 C1(H1A), B6(H6A), B3(H3), B1(H1B), B4(H4), B7(H7), B2(H2A)
;
_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 0.67687(15) 0.750000 0.47180(8) 0.0298(4) Uani 1 2 d S T P . .
O2 O 0.52089(17) 0.750000 0.12863(10) 0.0402(5) Uani 1 2 d S T P . .
N1 N 0.74237(17) 0.750000 0.40370(10) 0.0247(4) Uani 1 2 d S T P . .
H1 H 0.840117 0.750001 0.413188 0.030 Uiso 1 2 calc R U P . .
N2 N 0.7298(2) 0.750000 0.17233(11) 0.0406(6) Uani 1 2 d S T P . .
H2 H 0.814532 0.750000 0.160708 0.049 Uiso 1 2 calc R U P . .
C7 C 0.6405(2) 0.750000 0.11721(12) 0.0294(5) Uani 1 2 d S T P . .
C2 C 0.70791(16) 0.62809(15) 0.36476(9) 0.0302(4) Uani 1 1 d . . . . .
C5 C 0.75210(17) 0.63812(15) 0.28616(9) 0.0342(4) Uani 1 1 d . . . . .
H5A H 0.850302 0.640734 0.284425 0.041 Uiso 1 1 calc R U . . .
H5B H 0.722868 0.564249 0.259805 0.041 Uiso 1 1 calc R U . . .
C3 C 0.78749(19) 0.52841(15) 0.40281(10) 0.0369(4) Uani 1 1 d . . . . .
H3A H 0.881922 0.549942 0.402365 0.055 Uiso 1 1 calc R U . . .
H3B H 0.774657 0.450649 0.377617 0.055 Uiso 1 1 calc R U . . .
H3C H 0.756952 0.520672 0.452857 0.055 Uiso 1 1 calc R U . . .
C8 C 0.6993(3) 0.750000 0.04292(13) 0.0409(6) Uani 1 2 d S T P . .
H8A H 0.646607 0.803026 0.011372 0.061 Uiso 0.5 1 calc R U P A -1
H8B H 0.698979 0.666717 0.023639 0.061 Uiso 0.5 1 calc R U P A -1
H8C H 0.790762 0.780257 0.045136 0.061 Uiso 0.5 1 calc R U P A -1
C6 C 0.6974(2) 0.750000 0.24816(13) 0.0363(6) Uani 1 2 d S T P . .
H6 H 0.598577 0.749999 0.253272 0.044 Uiso 1 2 calc R U P . .
C1 C 0.8580(3) 0.750000 0.70467(13) 0.0352(6) Uani 1 2 d S T P . .
H1A H 0.896918 0.750001 0.761335 0.042 Uiso 1 2 calc R U P . .
C4 C 0.56028(17) 0.59910(19) 0.37095(11) 0.0429(5) Uani 1 1 d . . . . .
H4A H 0.532168 0.607669 0.421376 0.064 Uiso 1 1 calc R U . . .
H4B H 0.544218 0.515245 0.354773 0.064 Uiso 1 1 calc R U . . .
H4C H 0.509559 0.655765 0.340692 0.064 Uiso 1 1 calc R U . . .
B5 B 0.7472(2) 0.750000 0.54067(14) 0.0249(5) Uani 1 2 d S T P . .
B6 B 0.6368(3) 0.750000 0.61567(15) 0.0310(6) Uani 1 2 d S T P . .
H6A H 0.526365 0.750000 0.608473 0.037 Uiso 1 2 calc R U P . .
B3 B 0.89320(18) 0.83187(16) 0.56467(9) 0.0265(4) Uani 1 1 d . . . . .
H3 H 0.951372 0.885925 0.524238 0.032 Uiso 1 1 calc R U . . .
B1 B 0.9707(3) 0.750000 0.63490(14) 0.0309(6) Uani 1 2 d S T P . .
H1B H 1.081253 0.750000 0.641622 0.037 Uiso 1 2 calc R U P . .
B4 B 0.73512(18) 0.88257(16) 0.59694(10) 0.0296(4) Uani 1 1 d . . . . .
H4 H 0.689517 0.970082 0.577950 0.036 Uiso 1 1 calc R U . . .
B7 B 0.7159(2) 0.66976(18) 0.68643(11) 0.0344(4) Uani 1 1 d . . . . .
H7 H 0.657858 0.617010 0.727515 0.041 Uiso 1 1 calc R U . . .
B2 B 0.8736(2) 0.88111(17) 0.65551(10) 0.0322(4) Uani 1 1 d . . . . .
H2A H 0.919898 0.967184 0.676270 0.039 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 N1 1.423(2) . ?
O1 B5 1.459(3) . ?
O2 C7 1.223(3) . ?
N1 H1 1.0000 . ?
N1 C2 1.5572(18) 7_575 ?
N1 C2 1.5572(18) . ?
N2 H2 0.8800 . ?
N2 C7 1.360(3) . ?
N2 C6 1.441(3) . ?
C7 C8 1.497(3) . ?
C2 C5 1.526(2) . ?
C2 C3 1.527(2) . ?
C2 C4 1.525(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.517(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6 1.0000 . ?
C1 H1A 1.1200 . ?
C1 B1 1.720(3) . ?
C1 B7 1.713(3) . ?
C1 B7 1.713(3) 7_575 ?
C1 B2 1.708(2) 7_575 ?
C1 B2 1.708(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
B5 B6 1.779(3) . ?
B5 B3 1.779(3) 7_575 ?
B5 B3 1.779(3) . ?
B5 B4 1.792(2) 7_575 ?
B5 B4 1.792(2) . ?
B6 H6A 1.1200 . ?
B6 B4 1.792(2) . ?
B6 B4 1.792(2) 7_575 ?
B6 B7 1.768(3) . ?
B6 B7 1.768(3) 7_575 ?
B3 B3 1.794(3) 7_575 ?
B3 H3 1.1200 . ?
B3 B1 1.762(3) . ?
B3 B4 1.789(2) . ?
B3 B2 1.777(3) . ?
B1 H1B 1.1200 . ?
B1 B2 1.779(2) 7_575 ?
B1 B2 1.779(2) . ?
B4 H4 1.1200 . ?
B4 B7 1.764(3) 7_575 ?
B4 B2 1.767(3) . ?
B7 B7 1.759(4) 7_575 ?
B7 H7 1.1200 . ?
B7 B2 1.778(3) 7_575 ?
B2 H2A 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 O1 B5 123.31(16) . . ?
O1 N1 H1 107.5 . . ?
O1 N1 C2 107.87(10) . . ?
O1 N1 C2 107.87(10) . 7_575 ?
C2 N1 H1 107.5 . . ?
C2 N1 H1 107.5 7_575 . ?
C2 N1 C2 118.17(17) . 7_575 ?
C7 N2 H2 117.2 . . ?
C7 N2 C6 125.5(2) . . ?
C6 N2 H2 117.2 . . ?
O2 C7 N2 121.4(2) . . ?
O2 C7 C8 123.2(2) . . ?
N2 C7 C8 115.3(2) . . ?
C5 C2 N1 108.34(13) . . ?
C5 C2 C3 109.78(14) . . ?
C3 C2 N1 106.45(13) . . ?
C4 C2 N1 111.18(14) . . ?
C4 C2 C5 111.78(14) . . ?
C4 C2 C3 109.16(15) . . ?
C2 C5 H5A 108.9 . . ?
C2 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C2 113.24(15) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C6 C5 111.69(13) . 7_575 ?
N2 C6 C5 111.68(13) . . ?
N2 C6 H6 108.5 . . ?
C5 C6 C5 107.83(19) 7_575 . ?
C5 C6 H6 108.5 7_575 . ?
C5 C6 H6 108.5 . . ?
B1 C1 H1A 118.2 . . ?
B7 C1 H1A 118.5 . . ?
B7 C1 H1A 118.5 7_575 . ?
B7 C1 B1 113.80(15) 7_575 . ?
B7 C1 B1 113.80(15) . . ?
B7 C1 B7 61.76(16) . 7_575 ?
B2 C1 H1A 117.8 7_575 . ?
B2 C1 H1A 117.8 . . ?
B2 C1 B1 62.54(10) . . ?
B2 C1 B1 62.54(10) 7_575 . ?
B2 C1 B7 113.82(17) 7_575 7_575 ?
B2 C1 B7 62.64(11) . 7_575 ?
B2 C1 B7 62.64(11) 7_575 . ?
B2 C1 B7 113.81(17) . . ?
B2 C1 B2 114.53(18) . 7_575 ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 B5 B6 112.23(18) . . ?
O1 B5 B3 128.31(14) . . ?
O1 B5 B3 128.30(14) . 7_575 ?
O1 B5 B4 118.37(11) . . ?
O1 B5 B4 118.37(11) . 7_575 ?
B6 B5 B4 60.24(10) . 7_575 ?
B6 B5 B4 60.24(10) . . ?
B3 B5 B6 108.78(15) . . ?
B3 B5 B6 108.78(15) 7_575 . ?
B3 B5 B3 60.59(14) . 7_575 ?
B3 B5 B4 108.67(15) 7_575 . ?
B3 B5 B4 60.14(10) 7_575 7_575 ?
B3 B5 B4 60.14(10) . . ?
B3 B5 B4 108.66(15) . 7_575 ?
B4 B5 B4 108.34(18) 7_575 . ?
B5 B6 H6A 121.9 . . ?
B5 B6 B4 60.23(10) . 7_575 ?
B5 B6 B4 60.23(10) . . ?
B4 B6 H6A 121.7 . . ?
B4 B6 H6A 121.7 7_575 . ?
B4 B6 B4 108.31(18) . 7_575 ?
B7 B6 B5 107.25(16) . . ?
B7 B6 B5 107.25(16) 7_575 . ?
B7 B6 H6A 122.4 . . ?
B7 B6 H6A 122.4 7_575 . ?
B7 B6 B4 59.40(10) 7_575 . ?
B7 B6 B4 59.40(10) . 7_575 ?
B7 B6 B4 107.30(17) 7_575 7_575 ?
B7 B6 B4 107.30(17) . . ?
B7 B6 B7 59.66(16) . 7_575 ?
B5 B3 B3 59.71(7) . 7_575 ?
B5 B3 H3 122.2 . . ?
B5 B3 B4 60.30(10) . . ?
B3 B3 H3 121.9 7_575 . ?
B1 B3 B5 107.08(13) . . ?
B1 B3 B3 59.40(7) . 7_575 ?
B1 B3 H3 122.0 . . ?
B1 B3 B4 107.82(14) . . ?
B1 B3 B2 60.36(11) . . ?
B4 B3 B3 108.09(8) . 7_575 ?
B4 B3 H3 121.6 . . ?
B2 B3 B5 107.33(13) . . ?
B2 B3 B3 107.68(8) . 7_575 ?
B2 B3 H3 122.0 . . ?
B2 B3 B4 59.40(10) . . ?
C1 B1 B3 105.17(16) . 7_575 ?
C1 B1 B3 105.16(16) . . ?
C1 B1 H1B 124.9 . . ?
C1 B1 B2 58.40(10) . . ?
C1 B1 B2 58.40(10) . 7_575 ?
B3 B1 B3 61.21(14) . 7_575 ?
B3 B1 H1B 121.5 . . ?
B3 B1 H1B 121.5 7_575 . ?
B3 B1 B2 109.01(17) . 7_575 ?
B3 B1 B2 60.24(10) 7_575 7_575 ?
B3 B1 B2 60.24(10) . . ?
B3 B1 B2 109.01(17) 7_575 . ?
B2 B1 H1B 121.5 7_575 . ?
B2 B1 H1B 121.5 . . ?
B2 B1 B2 107.69(19) 7_575 . ?
B5 B4 B6 59.53(11) . . ?
B5 B4 H4 122.7 . . ?
B6 B4 H4 121.9 . . ?
B3 B4 B5 59.56(11) . . ?
B3 B4 B6 107.74(13) . . ?
B3 B4 H4 121.7 . . ?
B7 B4 B5 106.86(13) 7_575 . ?
B7 B4 B6 59.61(12) 7_575 . ?
B7 B4 B3 108.09(13) 7_575 . ?
B7 B4 H4 121.9 7_575 . ?
B7 B4 B2 60.49(11) 7_575 . ?
B2 B4 B5 107.20(13) . . ?
B2 B4 B6 108.08(14) . . ?
B2 B4 B3 59.97(10) . . ?
B2 B4 H4 121.6 . . ?
C1 B7 B6 105.51(13) . . ?
C1 B7 B4 105.08(14) . 7_575 ?
C1 B7 B7 59.12(8) . 7_575 ?
C1 B7 H7 124.5 . . ?
C1 B7 B2 58.54(11) . 7_575 ?
B6 B7 H7 121.7 . . ?
B6 B7 B2 108.67(14) . 7_575 ?
B4 B7 B6 60.99(11) 7_575 . ?
B4 B7 H7 121.8 7_575 . ?
B4 B7 B2 59.85(11) 7_575 7_575 ?
B7 B7 B6 60.17(8) 7_575 . ?
B7 B7 B4 108.97(9) 7_575 7_575 ?
B7 B7 H7 121.1 7_575 . ?
B7 B7 B2 108.27(9) 7_575 7_575 ?
B2 B7 H7 121.5 7_575 . ?
C1 B2 B3 105.01(13) . . ?
C1 B2 B1 59.05(12) . . ?
C1 B2 B4 105.17(14) . . ?
C1 B2 B7 58.83(12) . 7_575 ?
C1 B2 H2A 124.3 . . ?
B3 B2 B1 59.40(11) . . ?
B3 B2 B7 107.97(14) . 7_575 ?
B3 B2 H2A 122.3 . . ?
B1 B2 H2A 121.7 . . ?
B4 B2 B3 60.63(11) . . ?
B4 B2 B1 108.04(14) . . ?
B4 B2 B7 59.67(11) . 7_575 ?
B4 B2 H2A 122.1 . . ?
B7 B2 B1 107.87(14) 7_575 . ?
B7 B2 H2A 121.7 7_575 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 N1 C2 C5 168.03(13) . . . . ?
O1 N1 C2 C3 -73.96(16) . . . . ?
O1 N1 C2 C4 44.81(18) . . . . ?
O1 B5 B6 B4 -110.95(10) . . . . ?
O1 B5 B6 B4 110.95(10) . . . 7_575 ?
O1 B5 B6 B7 148.61(10) . . . . ?
O1 B5 B6 B7 -148.61(10) . . . 7_575 ?
O1 B5 B3 B3 -117.48(17) . . . 7_575 ?
O1 B5 B3 B1 -154.70(14) . . . . ?
O1 B5 B3 B4 104.16(14) . . . . ?
O1 B5 B3 B2 141.80(15) . . . . ?
O1 B5 B4 B6 100.7(2) . . . . ?
O1 B5 B4 B3 -120.15(18) . . . . ?
O1 B5 B4 B7 138.42(16) . . . 7_575 ?
O1 B5 B4 B2 -158.01(16) . . . . ?
N1 O1 B5 B6 180.000(1) . . . . ?
N1 O1 B5 B3 40.00(13) . . . . ?
N1 O1 B5 B3 -40.00(13) . . . 7_575 ?
N1 O1 B5 B4 -112.87(14) . . . 7_575 ?
N1 O1 B5 B4 112.87(14) . . . . ?
N1 C2 C5 C6 -53.24(18) . . . . ?
C7 N2 C6 C5 119.57(14) . . . . ?
C7 N2 C6 C5 -119.57(14) . . . 7_575 ?
C2 N1 C2 C5 45.5(2) 7_575 . . . ?
C2 N1 C2 C3 163.48(12) 7_575 . . . ?
C2 N1 C2 C4 -77.8(2) 7_575 . . . ?
C2 C5 C6 N2 -174.07(15) . . . . ?
C2 C5 C6 C5 62.9(2) . . . 7_575 ?
C3 C2 C5 C6 -169.11(14) . . . . ?
C6 N2 C7 O2 0.000(0) . . . . ?
C6 N2 C7 C8 180.000(0) . . . . ?
C1 B1 B2 B3 -134.87(16) . . . . ?
C1 B1 B2 B4 -97.22(16) . . . . ?
C1 B1 B2 B7 -34.16(15) . . . 7_575 ?
C4 C2 C5 C6 69.61(19) . . . . ?
B5 O1 N1 C2 115.66(11) . . . . ?
B5 O1 N1 C2 -115.66(11) . . . 7_575 ?
B5 B6 B4 B3 -36.35(14) . . . . ?
B5 B6 B4 B7 -137.32(16) . . . 7_575 ?
B5 B6 B4 B2 -99.72(15) . . . . ?
B5 B6 B7 C1 60.88(14) . . . . ?
B5 B6 B7 B4 -38.03(11) . . . 7_575 ?
B5 B6 B7 B7 100.26(11) . . . 7_575 ?
B5 B6 B7 B2 -0.57(16) . . . 7_575 ?
B5 B3 B1 C1 -61.87(14) . . . . ?
B5 B3 B1 B3 37.36(14) . . . 7_575 ?
B5 B3 B1 B2 -100.59(14) . . . . ?
B5 B3 B1 B2 -0.61(18) . . . 7_575 ?
B5 B3 B4 B6 36.34(14) . . . . ?
B5 B3 B4 B7 99.32(14) . . . 7_575 ?
B5 B3 B4 B2 137.38(14) . . . . ?
B5 B3 B2 C1 61.17(17) . . . . ?
B5 B3 B2 B1 100.17(14) . . . . ?
B5 B3 B2 B4 -38.04(11) . . . . ?
B5 B3 B2 B7 -0.38(17) . . . 7_575 ?
B5 B4 B2 C1 -61.26(16) . . . . ?
B5 B4 B2 B3 37.68(12) . . . . ?
B5 B4 B2 B1 0.57(18) . . . . ?
B5 B4 B2 B7 -100.00(14) . . . 7_575 ?
B6 B5 B3 B3 101.46(11) . . . 7_575 ?
B6 B5 B3 B1 64.24(14) . . . . ?
B6 B5 B3 B4 -36.90(11) . . . . ?
B6 B5 B3 B2 0.74(15) . . . . ?
B6 B5 B4 B3 139.10(15) . . . . ?
B6 B5 B4 B7 37.67(15) . . . 7_575 ?
B6 B5 B4 B2 101.24(15) . . . . ?
B6 B4 B2 C1 1.52(17) . . . . ?
B6 B4 B2 B3 100.46(14) . . . . ?
B6 B4 B2 B1 63.35(17) . . . . ?
B6 B4 B2 B7 -37.22(13) . . . 7_575 ?
B3 B5 B6 B4 101.24(14) 7_575 . . . ?
B3 B5 B6 B4 -101.24(14) . . . 7_575 ?
B3 B5 B6 B4 36.86(12) . . . . ?
B3 B5 B6 B4 -36.85(12) 7_575 . . 7_575 ?
B3 B5 B6 B7 63.58(11) 7_575 . . 7_575 ?
B3 B5 B6 B7 -0.81(14) . . . 7_575 ?
B3 B5 B6 B7 0.81(14) 7_575 . . . ?
B3 B5 B6 B7 -63.58(11) . . . . ?
B3 B5 B3 B1 -37.22(14) 7_575 . . . ?
B3 B5 B3 B4 -138.36(11) 7_575 . . . ?
B3 B5 B3 B2 -100.72(11) 7_575 . . . ?
B3 B5 B4 B6 -101.44(16) 7_575 . . . ?
B3 B5 B4 B6 -139.10(15) . . . . ?
B3 B5 B4 B3 37.66(12) 7_575 . . . ?
B3 B5 B4 B7 -63.77(16) 7_575 . . 7_575 ?
B3 B5 B4 B7 -101.43(14) . . . 7_575 ?
B3 B5 B4 B2 -0.20(17) 7_575 . . . ?
B3 B5 B4 B2 -37.86(12) . . . . ?
B3 B3 B1 C1 -99.23(11) 7_575 . . . ?
B3 B3 B1 B2 -137.94(12) 7_575 . . . ?
B3 B3 B1 B2 -37.96(9) 7_575 . . 7_575 ?
B3 B3 B4 B5 -37.13(10) 7_575 . . . ?
B3 B3 B4 B6 -0.79(14) 7_575 . . . ?
B3 B3 B4 B7 62.20(12) 7_575 . . 7_575 ?
B3 B3 B4 B2 100.25(9) 7_575 . . . ?
B3 B3 B2 C1 -1.76(15) 7_575 . . . ?
B3 B3 B2 B1 37.24(10) 7_575 . . . ?
B3 B3 B2 B4 -100.96(9) 7_575 . . . ?
B3 B3 B2 B7 -63.31(13) 7_575 . . 7_575 ?
B3 B1 B2 C1 134.87(16) . . . . ?
B3 B1 B2 C1 96.48(17) 7_575 . . . ?
B3 B1 B2 B3 -38.39(12) 7_575 . . . ?
B3 B1 B2 B4 37.65(13) . . . . ?
B3 B1 B2 B4 -0.74(18) 7_575 . . . ?
B3 B1 B2 B7 100.71(15) . . . 7_575 ?
B3 B1 B2 B7 62.33(18) 7_575 . . 7_575 ?
B3 B4 B2 C1 -98.94(14) . . . . ?
B3 B4 B2 B1 -37.11(12) . . . . ?
B3 B4 B2 B7 -137.68(14) . . . 7_575 ?
B1 C1 B7 B6 -65.41(16) . . . . ?
B1 C1 B7 B4 -1.93(17) . . . 7_575 ?
B1 C1 B7 B7 -105.29(13) . . . 7_575 ?
B1 C1 B7 B2 37.28(12) . . . 7_575 ?
B1 C1 B2 B3 39.17(15) . . . . ?
B1 C1 B2 B4 102.21(15) . . . . ?
B1 C1 B2 B7 141.35(16) . . . 7_575 ?
B1 B3 B4 B5 -99.90(13) . . . . ?
B1 B3 B4 B6 -63.56(17) . . . . ?
B1 B3 B4 B7 -0.57(16) . . . 7_575 ?
B1 B3 B4 B2 37.48(11) . . . . ?
B1 B3 B2 C1 -39.00(15) . . . . ?
B1 B3 B2 B4 -138.20(14) . . . . ?
B1 B3 B2 B7 -100.55(15) . . . 7_575 ?
B4 B5 B6 B4 138.1(2) 7_575 . . . ?
B4 B5 B6 B4 -138.1(2) . . . 7_575 ?
B4 B5 B6 B7 -37.66(12) . . . 7_575 ?
B4 B5 B6 B7 -100.44(15) . . . . ?
B4 B5 B6 B7 37.66(12) 7_575 . . . ?
B4 B5 B6 B7 100.44(15) 7_575 . . 7_575 ?
B4 B5 B3 B3 138.36(11) . . . 7_575 ?
B4 B5 B3 B3 37.47(8) 7_575 . . 7_575 ?
B4 B5 B3 B1 101.14(14) . . . . ?
B4 B5 B3 B1 0.25(17) 7_575 . . . ?
B4 B5 B3 B4 -100.89(18) 7_575 . . . ?
B4 B5 B3 B2 37.63(12) . . . . ?
B4 B5 B3 B2 -63.26(15) 7_575 . . . ?
B4 B5 B4 B6 -37.65(17) 7_575 . . . ?
B4 B5 B4 B3 101.45(16) 7_575 . . . ?
B4 B5 B4 B7 0.0(2) 7_575 . . 7_575 ?
B4 B5 B4 B2 63.59(19) 7_575 . . . ?
B4 B6 B4 B5 37.63(17) 7_575 . . . ?
B4 B6 B4 B3 1.3(2) 7_575 . . . ?
B4 B6 B4 B7 -99.68(18) 7_575 . . 7_575 ?
B4 B6 B4 B2 -62.1(2) 7_575 . . . ?
B4 B6 B7 C1 98.91(14) 7_575 . . . ?
B4 B6 B7 C1 -2.51(18) . . . . ?
B4 B6 B7 B4 -101.43(18) . . . 7_575 ?
B4 B6 B7 B7 138.29(11) 7_575 . . 7_575 ?
B4 B6 B7 B7 36.86(8) . . . 7_575 ?
B4 B6 B7 B2 -63.96(17) . . . 7_575 ?
B4 B6 B7 B2 37.47(12) 7_575 . . 7_575 ?
B4 B3 B1 C1 1.66(14) . . . . ?
B4 B3 B1 B3 100.89(11) . . . 7_575 ?
B4 B3 B1 B2 -37.06(12) . . . . ?
B4 B3 B1 B2 62.92(16) . . . 7_575 ?
B4 B3 B2 C1 99.21(15) . . . . ?
B4 B3 B2 B1 138.20(14) . . . . ?
B4 B3 B2 B7 37.66(13) . . . 7_575 ?
B7 C1 B1 B3 -65.95(12) 7_575 . . 7_575 ?
B7 C1 B1 B3 65.95(12) . . . . ?
B7 C1 B1 B3 2.28(15) . . . 7_575 ?
B7 C1 B1 B3 -2.28(15) 7_575 . . . ?
B7 C1 B1 B2 105.55(17) . . . . ?
B7 C1 B1 B2 -105.55(17) 7_575 . . 7_575 ?
B7 C1 B1 B2 37.32(13) 7_575 . . . ?
B7 C1 B1 B2 -37.32(13) . . . 7_575 ?
B7 C1 B7 B6 39.88(15) 7_575 . . . ?
B7 C1 B7 B4 103.36(11) 7_575 . . 7_575 ?
B7 C1 B7 B2 142.57(11) 7_575 . . 7_575 ?
B7 C1 B2 B3 -66.36(18) . . . . ?
B7 C1 B2 B3 -102.18(15) 7_575 . . . ?
B7 C1 B2 B1 -141.35(16) 7_575 . . . ?
B7 C1 B2 B1 -105.53(17) . . . . ?
B7 C1 B2 B4 -39.14(12) 7_575 . . . ?
B7 C1 B2 B4 -3.32(18) . . . . ?
B7 C1 B2 B7 35.82(13) . . . 7_575 ?
B7 B6 B4 B5 100.34(16) . . . . ?
B7 B6 B4 B5 137.32(16) 7_575 . . . ?
B7 B6 B4 B3 63.99(17) . . . . ?
B7 B6 B4 B3 100.97(15) 7_575 . . . ?
B7 B6 B4 B7 -36.98(13) . . . 7_575 ?
B7 B6 B4 B2 0.63(18) . . . . ?
B7 B6 B4 B2 37.60(13) 7_575 . . . ?
B7 B6 B7 C1 -39.38(15) 7_575 . . . ?
B7 B6 B7 B4 -138.29(11) 7_575 . . 7_575 ?
B7 B6 B7 B2 -100.82(12) 7_575 . . 7_575 ?
B7 B4 B2 C1 38.74(12) 7_575 . . . ?
B7 B4 B2 B3 137.68(14) 7_575 . . . ?
B7 B4 B2 B1 100.57(15) 7_575 . . . ?
B2 C1 B1 B3 -103.27(15) . . . 7_575 ?
B2 C1 B1 B3 103.27(15) 7_575 . . . ?
B2 C1 B1 B3 39.60(12) 7_575 . . 7_575 ?
B2 C1 B1 B3 -39.60(12) . . . . ?
B2 C1 B1 B2 142.9(2) 7_575 . . . ?
B2 C1 B1 B2 -142.9(2) . . . 7_575 ?
B2 C1 B7 B6 -102.69(14) 7_575 . . . ?
B2 C1 B7 B6 3.73(19) . . . . ?
B2 C1 B7 B4 -39.21(12) 7_575 . . 7_575 ?
B2 C1 B7 B4 67.21(17) . . . 7_575 ?
B2 C1 B7 B7 -36.16(10) . . . 7_575 ?
B2 C1 B7 B7 -142.57(11) 7_575 . . 7_575 ?
B2 C1 B7 B2 106.41(19) . . . 7_575 ?
B2 C1 B2 B3 3.1(3) 7_575 . . . ?
B2 C1 B2 B1 -36.1(2) 7_575 . . . ?
B2 C1 B2 B4 66.1(2) 7_575 . . . ?
B2 C1 B2 B7 105.3(2) 7_575 . . 7_575 ?
B2 B3 B1 C1 38.71(11) . . . . ?
B2 B3 B1 B3 137.94(12) . . . 7_575 ?
B2 B3 B1 B2 99.98(19) . . . 7_575 ?
B2 B3 B4 B5 -137.38(14) . . . . ?
B2 B3 B4 B6 -101.04(15) . . . . ?
B2 B3 B4 B7 -38.05(13) . . . 7_575 ?
B2 B1 B2 C1 32.66(17) 7_575 . . . ?
B2 B1 B2 B3 -102.21(17) 7_575 . . . ?
B2 B1 B2 B4 -64.6(2) 7_575 . . . ?
B2 B1 B2 B7 -1.5(2) 7_575 . . 7_575 ?

_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_240103_or_cooh_0m
_database_code_depnum_ccdc_archive 'CCDC 2407121'
loop_
_audit_author_name
_audit_author_address
'Haoran Li'
;Zhejiang University Department of Chemistry
China
;
_audit_update_record             
;
2024-12-03 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2024-01-07
_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         'C11 H29 B11 N O3, C10 H20 N O3, C3 H6 O'
_chemical_formula_sum            'C24 H55 B11 N2 O7'
_chemical_formula_weight         602.61
_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                   10.4232(6)
_cell_length_b                   11.4832(8)
_cell_length_c                   14.7581(9)
_cell_angle_alpha                93.391(4)
_cell_angle_beta                 94.642(4)
_cell_angle_gamma                91.388(4)
_cell_volume                     1756.80(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2303
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      41.087
_cell_measurement_theta_min      2.619
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1025 before and 0.0617 after correction.
The Ratio of minimum to maximum transmission is 0.8767.
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    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.1425
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19898
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.113
_diffrn_reflns_theta_min         2.618
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_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                2921
_reflns_number_total             7117
_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       'Bruker Instrument Service vV6.2.14'
_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         0.237
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1875
_refine_ls_R_factor_gt           0.0781
_refine_ls_restrained_S_all      0.940
_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)+(0.1090P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.2293
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), C4(H4), N2(H2A), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C13(H13A,H13B), C15(H15A,H15B)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4B), O6(H6A)
2.e Boron cage BH refined with riding coordinates:
 C1(H1A), B1(H1B), B2(H2), B3(H3), B4(H4A), 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 0.3033(2) 0.2643(2) 0.49164(16) 0.0494(7) Uani 1 1 d . . . . .
N1 N 0.2132(3) 0.2673(3) 0.41356(19) 0.0444(8) Uani 1 1 d . . . . .
H1 H 0.125326 0.257696 0.435269 0.053 Uiso 1 1 calc R U . . .
C1 C 0.2024(4) 0.2204(4) 0.7910(3) 0.0697(13) Uani 1 1 d . . . . .
H1A H 0.182089 0.210069 0.863492 0.084 Uiso 1 1 calc R U . . .
B1 B 0.0744(5) 0.2174(6) 0.7117(3) 0.0759(17) Uani 1 1 d . . . . .
H1B H -0.028800 0.205842 0.726135 0.091 Uiso 1 1 calc R U . . .
O2 O 0.1014(2) 0.2423(2) 0.06003(16) 0.0482(7) Uani 1 1 d . . . . .
C2 C 0.2327(3) 0.1605(3) 0.3477(2) 0.0485(10) Uani 1 1 d . . . . .
B2 B 0.1639(5) 0.3485(5) 0.7457(3) 0.0732(16) Uani 1 1 d . . . . .
H2 H 0.119879 0.423369 0.782863 0.088 Uiso 1 1 calc R U . . .
O3 O -0.0542(2) 0.3091(2) 0.14123(16) 0.0550(7) Uani 1 1 d . . . . .
C3 C 0.1408(3) 0.1713(3) 0.2628(2) 0.0496(10) Uani 1 1 d . . . . .
H3A H 0.051201 0.161824 0.279531 0.059 Uiso 1 1 calc R U . . .
H3B H 0.156167 0.106911 0.217676 0.059 Uiso 1 1 calc R U . . .
B3 B 0.3261(5) 0.3123(5) 0.7713(3) 0.0654(14) Uani 1 1 d . . . . .
H3 H 0.389688 0.363190 0.825160 0.078 Uiso 1 1 calc R U . . .
C4 C 0.1547(3) 0.2880(3) 0.2181(2) 0.0471(10) Uani 1 1 d . . . . .
H4 H 0.244294 0.297440 0.199374 0.057 Uiso 1 1 calc R U . . .
B4 B 0.3364(5) 0.1603(5) 0.7547(3) 0.0663(14) Uani 1 1 d . . . . .
H4A H 0.406771 0.111189 0.798133 0.080 Uiso 1 1 calc R U . . .
C5 C 0.1290(3) 0.3858(3) 0.2872(2) 0.0486(10) Uani 1 1 d . . . . .
H5A H 0.039348 0.376950 0.303851 0.058 Uiso 1 1 calc R U . . .
H5B H 0.136840 0.461227 0.258537 0.058 Uiso 1 1 calc R U . . .
B5 B 0.1814(5) 0.0999(5) 0.7175(3) 0.0709(15) Uani 1 1 d . . . . .
H5 H 0.149480 0.011050 0.735816 0.085 Uiso 1 1 calc R U . . .
C6 C 0.2202(3) 0.3895(3) 0.3741(2) 0.0482(10) Uani 1 1 d . . . . .
B6 B 0.1327(4) 0.1563(5) 0.6117(3) 0.0627(14) Uani 1 1 d . . . . .
H6 H 0.068496 0.104719 0.558505 0.075 Uiso 1 1 calc R U . . .
C7 C 0.3746(3) 0.1515(4) 0.3271(3) 0.0680(13) Uani 1 1 d . . . . .
H7A H 0.389337 0.073038 0.300964 0.102 Uiso 1 1 calc R U . . .
H7B H 0.430109 0.166586 0.383605 0.102 Uiso 1 1 calc R U . . .
H7C H 0.394589 0.209261 0.283607 0.102 Uiso 1 1 calc R U . . .
B7 B 0.1222(4) 0.3105(5) 0.6296(3) 0.0640(14) Uani 1 1 d . . . . .
H7 H 0.050815 0.361272 0.588357 0.077 Uiso 1 1 calc R U . . .
C8 C 0.1921(4) 0.0526(3) 0.3947(3) 0.0654(12) Uani 1 1 d . . . . .
H8A H 0.103784 0.060844 0.411993 0.098 Uiso 1 1 calc R U . . .
H8B H 0.250198 0.044107 0.449397 0.098 Uiso 1 1 calc R U . . .
H8C H 0.196130 -0.016637 0.353020 0.098 Uiso 1 1 calc R U . . .
B8 B 0.2790(4) 0.3705(4) 0.6661(3) 0.0587(13) Uani 1 1 d . . . . .
H8 H 0.311542 0.459655 0.649135 0.070 Uiso 1 1 calc R U . . .
C9 C 0.3595(4) 0.4254(4) 0.3593(3) 0.0668(12) Uani 1 1 d . . . . .
H9A H 0.384830 0.384923 0.303400 0.100 Uiso 1 1 calc R U . . .
H9B H 0.416944 0.404108 0.411215 0.100 Uiso 1 1 calc R U . . .
H9C H 0.365749 0.509883 0.353684 0.100 Uiso 1 1 calc R U . . .
B9 B 0.3853(4) 0.2513(4) 0.6708(3) 0.0576(13) Uani 1 1 d . . . . .
H9 H 0.488609 0.261951 0.656346 0.069 Uiso 1 1 calc R U . . .
C10 C 0.1697(4) 0.4750(3) 0.4449(3) 0.0645(12) Uani 1 1 d . . . . .
H10A H 0.166010 0.552900 0.421209 0.097 Uiso 1 1 calc R U . . .
H10B H 0.227293 0.477739 0.500893 0.097 Uiso 1 1 calc R U . . .
H10C H 0.083150 0.449285 0.458104 0.097 Uiso 1 1 calc R U . . .
B10 B 0.2963(4) 0.1200(4) 0.6379(3) 0.0583(13) Uani 1 1 d . . . . .
H10 H 0.341003 0.044232 0.602398 0.070 Uiso 1 1 calc R U . . .
C11 C 0.0602(3) 0.2814(3) 0.1345(3) 0.0464(9) Uani 1 1 d . . . . .
B11 B 0.2585(4) 0.2497(4) 0.5831(3) 0.0485(11) Uani 1 1 d . . . . .
N2 N 0.8146(2) 0.2464(3) 0.97915(19) 0.0419(7) Uani 1 1 d . . . . .
H2A H 0.850118 0.272204 1.042310 0.050 Uiso 1 1 calc R U . . .
O4 O 0.9224(2) 0.2235(2) 0.92900(16) 0.0551(7) Uani 1 1 d . . . . .
H4B H 0.989438 0.225291 0.964757 0.083 Uiso 1 1 calc R U . . .
O5 O 0.4176(2) 0.3579(3) 1.1053(2) 0.0694(9) Uani 1 1 d . . . . .
O6 O 0.3300(2) 0.2093(2) 1.01637(18) 0.0572(7) Uani 1 1 d . . . . .
H6A H 0.262573 0.229574 1.039771 0.086 Uiso 1 1 calc R U . . .
C12 C 0.7459(3) 0.3516(3) 0.9411(2) 0.0428(9) Uani 1 1 d . . . . .
C13 C 0.6286(3) 0.3698(3) 0.9957(2) 0.0447(9) Uani 1 1 d . . . . .
H13A H 0.658481 0.395097 1.059356 0.054 Uiso 1 1 calc R U . . .
H13B H 0.577220 0.433162 0.969871 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5429(3) 0.2609(3) 0.9957(2) 0.0393(9) Uani 1 1 d . . . . .
H14 H 0.514544 0.235045 0.931175 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6203(3) 0.1641(3) 1.0381(2) 0.0447(9) Uani 1 1 d . . . . .
H15A H 0.563839 0.093654 1.038759 0.054 Uiso 1 1 calc R U . . .
H15B H 0.648844 0.189078 1.102114 0.054 Uiso 1 1 calc R U . . .
C16 C 0.7389(3) 0.1325(3) 0.9874(2) 0.0441(9) Uani 1 1 d . . . . .
C17 C 0.8394(3) 0.4557(4) 0.9613(3) 0.0600(11) Uani 1 1 d . . . . .
H17A H 0.868736 0.461240 1.026213 0.090 Uiso 1 1 calc R U . . .
H17B H 0.795903 0.527343 0.945467 0.090 Uiso 1 1 calc R U . . .
H17C H 0.913592 0.445451 0.925149 0.090 Uiso 1 1 calc R U . . .
C18 C 0.7107(3) 0.3357(4) 0.8393(3) 0.0583(11) Uani 1 1 d . . . . .
H18A H 0.786355 0.311022 0.808625 0.087 Uiso 1 1 calc R U . . .
H18B H 0.681428 0.409805 0.816410 0.087 Uiso 1 1 calc R U . . .
H18C H 0.641584 0.276137 0.827020 0.087 Uiso 1 1 calc R U . . .
C19 C 0.7022(3) 0.0696(4) 0.8950(3) 0.0600(11) Uani 1 1 d . . . . .
H19A H 0.775488 0.072827 0.857532 0.090 Uiso 1 1 calc R U . . .
H19B H 0.628726 0.107539 0.864728 0.090 Uiso 1 1 calc R U . . .
H19C H 0.678847 -0.012007 0.903330 0.090 Uiso 1 1 calc R U . . .
C20 C 0.8255(3) 0.0561(3) 1.0450(3) 0.0580(11) Uani 1 1 d . . . . .
H20A H 0.776448 -0.013391 1.059418 0.087 Uiso 1 1 calc R U . . .
H20B H 0.857206 0.100084 1.101669 0.087 Uiso 1 1 calc R U . . .
H20C H 0.898589 0.032308 1.011197 0.087 Uiso 1 1 calc R U . . .
C21 C 0.4251(3) 0.2824(4) 1.0460(3) 0.0450(9) Uani 1 1 d . . . . .
O7 O -0.0708(3) 0.2491(3) 0.4138(2) 0.0771(9) Uani 1 1 d . . . . .
C22 C -0.2624(4) 0.2507(4) 0.3167(3) 0.0774(14) Uani 1 1 d . . . . .
H22A H -0.309429 0.176900 0.298674 0.116 Uiso 1 1 calc R U . . .
H22B H -0.203370 0.268119 0.270556 0.116 Uiso 1 1 calc R U . . .
H22C H -0.323725 0.313624 0.321954 0.116 Uiso 1 1 calc R U . . .
C23 C -0.1876(4) 0.2406(3) 0.4062(3) 0.0578(11) Uani 1 1 d . . . . .
C24 C -0.2619(4) 0.2197(4) 0.4863(3) 0.0763(13) Uani 1 1 d . . . . .
H24A H -0.326173 0.279945 0.492240 0.114 Uiso 1 1 calc R U . . .
H24B H -0.202902 0.222680 0.541649 0.114 Uiso 1 1 calc R U . . .
H24C H -0.305292 0.142716 0.477648 0.114 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 N1 1.429(3) . ?
O1 B11 1.481(5) . ?
N1 H1 1.0000 . ?
N1 C2 1.546(5) . ?
N1 C6 1.554(5) . ?
C1 H1A 1.1200 . ?
C1 B1 1.701(6) . ?
C1 B2 1.695(7) . ?
C1 B3 1.700(7) . ?
C1 B4 1.684(6) . ?
C1 B5 1.706(7) . ?
B1 H1B 1.1200 . ?
B1 B2 1.777(8) . ?
B1 B5 1.773(8) . ?
B1 B6 1.755(7) . ?
B1 B7 1.755(8) . ?
O2 C11 1.273(4) . ?
C2 C3 1.528(5) . ?
C2 C7 1.538(5) . ?
C2 C8 1.524(5) . ?
B2 H2 1.1200 . ?
B2 B3 1.767(7) . ?
B2 B7 1.759(7) . ?
B2 B8 1.769(7) . ?
O3 C11 1.252(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.537(5) . ?
B3 H3 1.1200 . ?
B3 B4 1.755(8) . ?
B3 B8 1.764(7) . ?
B3 B9 1.765(7) . ?
C4 H4 1.0000 . ?
C4 C5 1.516(5) . ?
C4 C11 1.513(5) . ?
B4 H4A 1.1200 . ?
B4 B5 1.775(7) . ?
B4 B9 1.764(7) . ?
B4 B10 1.771(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.532(5) . ?
B5 H5 1.1200 . ?
B5 B6 1.768(7) . ?
B5 B10 1.765(7) . ?
C6 C9 1.536(5) . ?
C6 C10 1.525(5) . ?
B6 H6 1.1200 . ?
B6 B7 1.782(8) . ?
B6 B10 1.784(6) . ?
B6 B11 1.767(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
B7 H7 1.1200 . ?
B7 B8 1.787(7) . ?
B7 B11 1.769(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
B8 H8 1.1200 . ?
B8 B9 1.783(6) . ?
B8 B11 1.792(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
B9 H9 1.1200 . ?
B9 B10 1.772(7) . ?
B9 B11 1.771(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
B10 H10 1.1200 . ?
B10 B11 1.773(7) . ?
N2 H2A 1.0000 . ?
N2 O4 1.416(3) . ?
N2 C12 1.530(4) . ?
N2 C16 1.528(4) . ?
O4 H4B 0.8400 . ?
O5 C21 1.203(4) . ?
O6 H6A 0.8400 . ?
O6 C21 1.313(4) . ?
C12 C13 1.530(4) . ?
C12 C17 1.524(5) . ?
C12 C18 1.517(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.519(5) . ?
C14 H14 1.0000 . ?
C14 C15 1.524(5) . ?
C14 C21 1.503(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.536(4) . ?
C16 C19 1.520(5) . ?
C16 C20 1.520(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O7 C23 1.214(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.491(6) . ?
C23 C24 1.493(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
N1 O1 B11 120.8(2) . . ?
O1 N1 H1 106.9 . . ?
O1 N1 C2 109.1(2) . . ?
O1 N1 C6 109.5(2) . . ?
C2 N1 H1 106.9 . . ?
C2 N1 C6 117.0(3) . . ?
C6 N1 H1 106.9 . . ?
B1 C1 H1A 117.5 . . ?
B1 C1 B5 62.7(3) . . ?
B2 C1 H1A 117.4 . . ?
B2 C1 B1 63.1(3) . . ?
B2 C1 B3 62.7(3) . . ?
B2 C1 B5 115.3(4) . . ?
B3 C1 H1A 117.8 . . ?
B3 C1 B1 114.9(4) . . ?
B3 C1 B5 115.0(3) . . ?
B4 C1 H1A 117.7 . . ?
B4 C1 B1 114.9(3) . . ?
B4 C1 B2 114.8(4) . . ?
B4 C1 B3 62.4(3) . . ?
B4 C1 B5 63.1(3) . . ?
B5 C1 H1A 117.3 . . ?
C1 B1 H1B 125.2 . . ?
C1 B1 B2 58.3(3) . . ?
C1 B1 B5 58.8(3) . . ?
C1 B1 B6 104.9(3) . . ?
C1 B1 B7 104.3(4) . . ?
B2 B1 H1B 121.6 . . ?
B5 B1 H1B 121.2 . . ?
B5 B1 B2 108.1(4) . . ?
B6 B1 H1B 121.7 . . ?
B6 B1 B2 108.7(4) . . ?
B6 B1 B5 60.1(3) . . ?
B6 B1 B7 61.0(3) . . ?
B7 B1 H1B 122.1 . . ?
B7 B1 B2 59.7(3) . . ?
B7 B1 B5 108.8(4) . . ?
C3 C2 N1 107.3(3) . . ?
C3 C2 C7 113.4(3) . . ?
C7 C2 N1 111.2(3) . . ?
C8 C2 N1 107.0(3) . . ?
C8 C2 C3 108.3(3) . . ?
C8 C2 C7 109.4(3) . . ?
C1 B2 B1 58.6(3) . . ?
C1 B2 H2 124.9 . . ?
C1 B2 B3 58.8(3) . . ?
C1 B2 B7 104.4(4) . . ?
C1 B2 B8 104.9(3) . . ?
B1 B2 H2 121.6 . . ?
B3 B2 B1 108.0(4) . . ?
B3 B2 H2 121.5 . . ?
B3 B2 B8 59.8(3) . . ?
B7 B2 B1 59.5(3) . . ?
B7 B2 H2 122.3 . . ?
B7 B2 B3 108.2(3) . . ?
B7 B2 B8 60.8(3) . . ?
B8 B2 B1 108.5(4) . . ?
B8 B2 H2 121.9 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 113.9(3) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C1 B3 B2 58.5(3) . . ?
C1 B3 H3 125.2 . . ?
C1 B3 B4 58.3(3) . . ?
C1 B3 B8 104.9(3) . . ?
C1 B3 B9 104.3(4) . . ?
B2 B3 H3 121.6 . . ?
B4 B3 B2 107.8(4) . . ?
B4 B3 H3 121.3 . . ?
B4 B3 B8 109.0(3) . . ?
B4 B3 B9 60.2(3) . . ?
B8 B3 B2 60.1(3) . . ?
B8 B3 H3 121.6 . . ?
B8 B3 B9 60.7(3) . . ?
B9 B3 B2 108.2(3) . . ?
B9 B3 H3 122.2 . . ?
C3 C4 H4 109.5 . . ?
C5 C4 C3 108.4(3) . . ?
C5 C4 H4 109.5 . . ?
C11 C4 C3 106.5(3) . . ?
C11 C4 H4 109.5 . . ?
C11 C4 C5 113.4(3) . . ?
C1 B4 B3 59.2(3) . . ?
C1 B4 H4A 124.5 . . ?
C1 B4 B5 59.0(3) . . ?
C1 B4 B9 105.1(3) . . ?
C1 B4 B10 104.8(3) . . ?
B3 B4 H4A 120.8 . . ?
B3 B4 B5 109.0(4) . . ?
B3 B4 B9 60.2(3) . . ?
B3 B4 B10 108.6(4) . . ?
B5 B4 H4A 121.2 . . ?
B9 B4 H4A 122.3 . . ?
B9 B4 B5 108.1(3) . . ?
B9 B4 B10 60.1(3) . . ?
B10 B4 H4A 122.4 . . ?
B10 B4 B5 59.7(3) . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C4 C5 C6 113.8(3) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C1 B5 B1 58.5(3) . . ?
C1 B5 B4 57.8(3) . . ?
C1 B5 H5 125.4 . . ?
C1 B5 B6 104.1(4) . . ?
C1 B5 B10 104.1(4) . . ?
B1 B5 B4 107.1(4) . . ?
B1 B5 H5 122.0 . . ?
B4 B5 H5 121.9 . . ?
B6 B5 B1 59.4(3) . . ?
B6 B5 B4 108.1(4) . . ?
B6 B5 H5 122.3 . . ?
B10 B5 B1 107.8(4) . . ?
B10 B5 B4 60.0(3) . . ?
B10 B5 H5 122.2 . . ?
B10 B5 B6 60.6(3) . . ?
C5 C6 N1 107.6(3) . . ?
C5 C6 C9 113.6(3) . . ?
C9 C6 N1 111.2(3) . . ?
C10 C6 N1 106.2(3) . . ?
C10 C6 C5 108.9(3) . . ?
C10 C6 C9 109.1(3) . . ?
B1 B6 B5 60.4(3) . . ?
B1 B6 H6 121.9 . . ?
B1 B6 B7 59.5(3) . . ?
B1 B6 B10 107.8(3) . . ?
B1 B6 B11 107.4(4) . . ?
B5 B6 H6 121.8 . . ?
B5 B6 B7 107.8(4) . . ?
B5 B6 B10 59.6(3) . . ?
B7 B6 H6 122.0 . . ?
B7 B6 B10 107.6(3) . . ?
B10 B6 H6 121.9 . . ?
B11 B6 B5 107.6(3) . . ?
B11 B6 H6 122.1 . . ?
B11 B6 B7 59.8(3) . . ?
B11 B6 B10 59.9(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
B1 B7 B2 60.7(3) . . ?
B1 B7 B6 59.5(3) . . ?
B1 B7 H7 121.7 . . ?
B1 B7 B8 108.6(4) . . ?
B1 B7 B11 107.3(4) . . ?
B2 B7 B6 108.3(4) . . ?
B2 B7 H7 121.5 . . ?
B2 B7 B8 59.9(3) . . ?
B2 B7 B11 107.9(3) . . ?
B6 B7 H7 121.7 . . ?
B6 B7 B8 108.6(3) . . ?
B8 B7 H7 121.1 . . ?
B11 B7 B6 59.7(3) . . ?
B11 B7 H7 122.1 . . ?
B11 B7 B8 60.5(3) . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
B2 B8 B7 59.3(3) . . ?
B2 B8 H8 122.3 . . ?
B2 B8 B9 107.3(4) . . ?
B2 B8 B11 106.4(4) . . ?
B3 B8 B2 60.0(3) . . ?
B3 B8 B7 107.1(4) . . ?
B3 B8 H8 122.1 . . ?
B3 B8 B9 59.7(3) . . ?
B3 B8 B11 106.8(3) . . ?
B7 B8 H8 122.5 . . ?
B7 B8 B11 59.2(3) . . ?
B9 B8 B7 106.9(4) . . ?
B9 B8 H8 122.2 . . ?
B9 B8 B11 59.4(2) . . ?
B11 B8 H8 122.8 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
B3 B9 B8 59.6(3) . . ?
B3 B9 H9 122.1 . . ?
B3 B9 B10 108.1(4) . . ?
B3 B9 B11 107.6(3) . . ?
B4 B9 B3 59.6(3) . . ?
B4 B9 B8 107.7(3) . . ?
B4 B9 H9 122.1 . . ?
B4 B9 B10 60.1(3) . . ?
B4 B9 B11 107.6(3) . . ?
B8 B9 H9 121.3 . . ?
B10 B9 B8 109.0(3) . . ?
B10 B9 H9 121.2 . . ?
B11 B9 B8 60.6(3) . . ?
B11 B9 H9 121.8 . . ?
B11 B9 B10 60.1(3) . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
B4 B10 B6 107.6(3) . . ?
B4 B10 B9 59.7(3) . . ?
B4 B10 H10 122.1 . . ?
B4 B10 B11 107.2(4) . . ?
B5 B10 B4 60.3(3) . . ?
B5 B10 B6 59.8(3) . . ?
B5 B10 B9 108.3(4) . . ?
B5 B10 H10 121.6 . . ?
B5 B10 B11 107.4(3) . . ?
B6 B10 H10 122.0 . . ?
B9 B10 B6 107.9(3) . . ?
B9 B10 H10 121.6 . . ?
B9 B10 B11 60.0(3) . . ?
B11 B10 B6 59.6(3) . . ?
B11 B10 H10 122.3 . . ?
O2 C11 C4 117.0(3) . . ?
O3 C11 O2 123.0(3) . . ?
O3 C11 C4 120.0(3) . . ?
O1 B11 B6 127.5(3) . . ?
O1 B11 B7 127.8(3) . . ?
O1 B11 B8 118.4(4) . . ?
O1 B11 B9 113.6(3) . . ?
O1 B11 B10 118.6(3) . . ?
B6 B11 B7 60.5(3) . . ?
B6 B11 B8 109.1(3) . . ?
B6 B11 B9 108.6(3) . . ?
B6 B11 B10 60.5(3) . . ?
B7 B11 B8 60.2(3) . . ?
B7 B11 B9 108.2(3) . . ?
B7 B11 B10 108.7(3) . . ?
B9 B11 B8 60.0(3) . . ?
B9 B11 B10 60.0(3) . . ?
B10 B11 B8 108.5(3) . . ?
O4 N2 H2A 106.1 . . ?
O4 N2 C12 108.6(2) . . ?
O4 N2 C16 109.3(2) . . ?
C12 N2 H2A 106.1 . . ?
C16 N2 H2A 106.1 . . ?
C16 N2 C12 119.9(2) . . ?
N2 O4 H4B 109.5 . . ?
C21 O6 H6A 109.5 . . ?
C13 C12 N2 106.3(3) . . ?
C17 C12 N2 106.2(3) . . ?
C17 C12 C13 109.2(3) . . ?
C18 C12 N2 112.6(3) . . ?
C18 C12 C13 112.9(3) . . ?
C18 C12 C17 109.5(3) . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.2(3) . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C13 C14 H14 108.4 . . ?
C13 C14 C15 109.2(3) . . ?
C15 C14 H14 108.4 . . ?
C21 C14 C13 112.3(3) . . ?
C21 C14 H14 108.4 . . ?
C21 C14 C15 110.1(3) . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C14 C15 C16 113.2(3) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
N2 C16 C15 106.7(3) . . ?
C19 C16 N2 112.0(3) . . ?
C19 C16 C15 112.2(3) . . ?
C19 C16 C20 109.5(3) . . ?
C20 C16 N2 106.7(3) . . ?
C20 C16 C15 109.5(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 O6 123.9(3) . . ?
O5 C21 C14 124.6(3) . . ?
O6 C21 C14 111.5(3) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
O7 C23 C22 121.4(4) . . ?
O7 C23 C24 121.2(4) . . ?
C22 C23 C24 117.4(4) . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 N1 C2 C3 -176.5(3) . . . . ?
O1 N1 C2 C7 -51.8(4) . . . . ?
O1 N1 C2 C8 67.5(3) . . . . ?
O1 N1 C6 C5 176.2(2) . . . . ?
O1 N1 C6 C9 51.3(4) . . . . ?
O1 N1 C6 C10 -67.3(3) . . . . ?
N1 O1 B11 B6 40.6(5) . . . . ?
N1 O1 B11 B7 -38.5(6) . . . . ?
N1 O1 B11 B8 -111.4(3) . . . . ?
N1 O1 B11 B9 -178.8(3) . . . . ?
N1 O1 B11 B10 113.8(3) . . . . ?
N1 C2 C3 C4 54.3(4) . . . . ?
C1 B1 B2 B3 33.2(3) . . . . ?
C1 B1 B2 B7 134.2(3) . . . . ?
C1 B1 B2 B8 96.6(3) . . . . ?
C1 B1 B5 B4 -32.7(3) . . . . ?
C1 B1 B5 B6 -134.0(4) . . . . ?
C1 B1 B5 B10 -95.9(4) . . . . ?
C1 B1 B6 B5 39.6(4) . . . . ?
C1 B1 B6 B7 -98.3(4) . . . . ?
C1 B1 B6 B10 2.0(5) . . . . ?
C1 B1 B6 B11 -61.1(4) . . . . ?
C1 B1 B7 B2 -39.0(3) . . . . ?
C1 B1 B7 B6 99.3(4) . . . . ?
C1 B1 B7 B8 -1.8(5) . . . . ?
C1 B1 B7 B11 62.2(4) . . . . ?
C1 B2 B3 B4 32.4(3) . . . . ?
C1 B2 B3 B8 134.5(4) . . . . ?
C1 B2 B3 B9 96.0(4) . . . . ?
C1 B2 B7 B1 39.2(3) . . . . ?
C1 B2 B7 B6 2.1(4) . . . . ?
C1 B2 B7 B8 -99.3(3) . . . . ?
C1 B2 B7 B11 -61.0(4) . . . . ?
C1 B2 B8 B3 -39.1(3) . . . . ?
C1 B2 B8 B7 98.4(4) . . . . ?
C1 B2 B8 B9 -1.3(5) . . . . ?
C1 B2 B8 B11 61.0(4) . . . . ?
C1 B3 B4 B5 33.1(3) . . . . ?
C1 B3 B4 B9 133.6(3) . . . . ?
C1 B3 B4 B10 96.5(4) . . . . ?
C1 B3 B8 B2 39.0(3) . . . . ?
C1 B3 B8 B7 1.6(4) . . . . ?
C1 B3 B8 B9 -98.3(4) . . . . ?
C1 B3 B8 B11 -60.6(4) . . . . ?
C1 B3 B9 B4 -39.5(3) . . . . ?
C1 B3 B9 B8 99.3(3) . . . . ?
C1 B3 B9 B10 -2.6(4) . . . . ?
C1 B3 B9 B11 60.9(4) . . . . ?
C1 B4 B5 B1 32.9(3) . . . . ?
C1 B4 B5 B6 95.6(4) . . . . ?
C1 B4 B5 B10 134.0(4) . . . . ?
C1 B4 B9 B3 40.1(3) . . . . ?
C1 B4 B9 B8 3.5(4) . . . . ?
C1 B4 B9 B10 -98.6(3) . . . . ?
C1 B4 B9 B11 -60.4(4) . . . . ?
C1 B4 B10 B5 -39.6(3) . . . . ?
C1 B4 B10 B6 -1.7(5) . . . . ?
C1 B4 B10 B9 99.1(4) . . . . ?
C1 B4 B10 B11 61.0(4) . . . . ?
C1 B5 B6 B1 -39.3(3) . . . . ?
C1 B5 B6 B7 -1.9(4) . . . . ?
C1 B5 B6 B10 98.5(4) . . . . ?
C1 B5 B6 B11 61.1(4) . . . . ?
C1 B5 B10 B4 38.9(3) . . . . ?
C1 B5 B10 B6 -98.5(4) . . . . ?
C1 B5 B10 B9 2.0(4) . . . . ?
C1 B5 B10 B11 -61.3(4) . . . . ?
B1 C1 B2 B3 -142.4(4) . . . . ?
B1 C1 B2 B7 -39.6(3) . . . . ?
B1 C1 B2 B8 -102.8(4) . . . . ?
B1 C1 B3 B2 36.8(4) . . . . ?
B1 C1 B3 B4 -106.4(4) . . . . ?
B1 C1 B3 B8 -3.0(5) . . . . ?
B1 C1 B3 B9 -65.9(4) . . . . ?
B1 C1 B4 B3 106.3(4) . . . . ?
B1 C1 B4 B5 -36.7(4) . . . . ?
B1 C1 B4 B9 65.7(5) . . . . ?
B1 C1 B4 B10 3.3(5) . . . . ?
B1 C1 B5 B4 142.4(4) . . . . ?
B1 C1 B5 B6 39.7(3) . . . . ?
B1 C1 B5 B10 102.5(4) . . . . ?
B1 B2 B3 C1 -33.2(3) . . . . ?
B1 B2 B3 B4 -0.8(5) . . . . ?
B1 B2 B3 B8 101.3(4) . . . . ?
B1 B2 B3 B9 62.8(5) . . . . ?
B1 B2 B7 B6 -37.1(3) . . . . ?
B1 B2 B7 B8 -138.5(4) . . . . ?
B1 B2 B7 B11 -100.2(4) . . . . ?
B1 B2 B8 B3 -100.5(4) . . . . ?
B1 B2 B8 B7 37.0(3) . . . . ?
B1 B2 B8 B9 -62.7(4) . . . . ?
B1 B2 B8 B11 -0.3(4) . . . . ?
B1 B5 B6 B7 37.3(3) . . . . ?
B1 B5 B6 B10 137.7(4) . . . . ?
B1 B5 B6 B11 100.4(4) . . . . ?
B1 B5 B10 B4 99.8(4) . . . . ?
B1 B5 B10 B6 -37.5(3) . . . . ?
B1 B5 B10 B9 63.0(4) . . . . ?
B1 B5 B10 B11 -0.4(5) . . . . ?
B1 B6 B7 B2 37.6(3) . . . . ?
B1 B6 B7 B8 101.1(4) . . . . ?
B1 B6 B7 B11 138.1(3) . . . . ?
B1 B6 B10 B4 -0.2(5) . . . . ?
B1 B6 B10 B5 37.9(4) . . . . ?
B1 B6 B10 B9 -63.3(4) . . . . ?
B1 B6 B10 B11 -100.2(4) . . . . ?
B1 B6 B11 O1 -154.1(4) . . . . ?
B1 B6 B11 B7 -37.1(3) . . . . ?
B1 B6 B11 B8 -0.1(4) . . . . ?
B1 B6 B11 B9 63.7(4) . . . . ?
B1 B6 B11 B10 100.8(4) . . . . ?
B1 B7 B8 B2 -37.6(3) . . . . ?
B1 B7 B8 B3 0.1(4) . . . . ?
B1 B7 B8 B9 62.9(4) . . . . ?
B1 B7 B8 B11 99.8(4) . . . . ?
B1 B7 B11 O1 153.5(4) . . . . ?
B1 B7 B11 B6 37.1(3) . . . . ?
B1 B7 B11 B8 -102.0(4) . . . . ?
B1 B7 B11 B9 -64.5(4) . . . . ?
B1 B7 B11 B10 -0.9(5) . . . . ?
C2 N1 C6 C5 51.5(4) . . . . ?
C2 N1 C6 C9 -73.5(4) . . . . ?
C2 N1 C6 C10 168.0(3) . . . . ?
C2 C3 C4 C5 -59.4(4) . . . . ?
C2 C3 C4 C11 178.3(3) . . . . ?
B2 C1 B1 B5 143.2(4) . . . . ?
B2 C1 B1 B6 103.0(4) . . . . ?
B2 C1 B1 B7 39.7(3) . . . . ?
B2 C1 B3 B4 -143.2(4) . . . . ?
B2 C1 B3 B8 -39.8(3) . . . . ?
B2 C1 B3 B9 -102.7(4) . . . . ?
B2 C1 B4 B3 35.9(4) . . . . ?
B2 C1 B4 B5 -107.1(4) . . . . ?
B2 C1 B4 B9 -4.7(5) . . . . ?
B2 C1 B4 B10 -67.2(5) . . . . ?
B2 C1 B5 B1 -36.2(4) . . . . ?
B2 C1 B5 B4 106.3(4) . . . . ?
B2 C1 B5 B6 3.6(5) . . . . ?
B2 C1 B5 B10 66.3(4) . . . . ?
B2 B1 B5 C1 32.4(3) . . . . ?
B2 B1 B5 B4 -0.3(5) . . . . ?
B2 B1 B5 B6 -101.6(4) . . . . ?
B2 B1 B5 B10 -63.6(4) . . . . ?
B2 B1 B6 B5 100.6(4) . . . . ?
B2 B1 B6 B7 -37.3(3) . . . . ?
B2 B1 B6 B10 63.1(4) . . . . ?
B2 B1 B6 B11 -0.1(4) . . . . ?
B2 B1 B7 B6 138.3(3) . . . . ?
B2 B1 B7 B8 37.2(3) . . . . ?
B2 B1 B7 B11 101.2(4) . . . . ?
B2 B3 B4 C1 -32.5(3) . . . . ?
B2 B3 B4 B5 0.6(5) . . . . ?
B2 B3 B4 B9 101.1(4) . . . . ?
B2 B3 B4 B10 64.0(4) . . . . ?
B2 B3 B8 B7 -37.4(3) . . . . ?
B2 B3 B8 B9 -137.3(4) . . . . ?
B2 B3 B8 B11 -99.6(4) . . . . ?
B2 B3 B9 B4 -100.6(4) . . . . ?
B2 B3 B9 B8 38.2(4) . . . . ?
B2 B3 B9 B10 -63.6(4) . . . . ?
B2 B3 B9 B11 -0.2(5) . . . . ?
B2 B7 B8 B3 37.7(3) . . . . ?
B2 B7 B8 B9 100.5(4) . . . . ?
B2 B7 B8 B11 137.4(4) . . . . ?
B2 B7 B11 O1 -142.4(4) . . . . ?
B2 B7 B11 B6 101.1(4) . . . . ?
B2 B7 B11 B8 -38.0(4) . . . . ?
B2 B7 B11 B9 -0.5(5) . . . . ?
B2 B7 B11 B10 63.1(5) . . . . ?
B2 B8 B9 B3 -38.0(3) . . . . ?
B2 B8 B9 B4 -1.4(4) . . . . ?
B2 B8 B9 B10 62.3(4) . . . . ?
B2 B8 B9 B11 99.2(4) . . . . ?
B2 B8 B11 O1 157.0(3) . . . . ?
B2 B8 B11 B6 0.3(4) . . . . ?
B2 B8 B11 B7 37.4(3) . . . . ?
B2 B8 B11 B9 -100.7(4) . . . . ?
B2 B8 B11 B10 -64.0(4) . . . . ?
C3 C4 C5 C6 59.2(4) . . . . ?
C3 C4 C11 O2 -90.9(4) . . . . ?
C3 C4 C11 O3 86.1(4) . . . . ?
B3 C1 B1 B2 -36.7(4) . . . . ?
B3 C1 B1 B5 106.6(4) . . . . ?
B3 C1 B1 B6 66.3(5) . . . . ?
B3 C1 B1 B7 3.0(5) . . . . ?
B3 C1 B2 B1 142.4(4) . . . . ?
B3 C1 B2 B7 102.8(4) . . . . ?
B3 C1 B2 B8 39.7(3) . . . . ?
B3 C1 B4 B5 -143.0(4) . . . . ?
B3 C1 B4 B9 -40.6(3) . . . . ?
B3 C1 B4 B10 -103.1(4) . . . . ?
B3 C1 B5 B1 -106.4(4) . . . . ?
B3 C1 B5 B4 36.1(4) . . . . ?
B3 C1 B5 B6 -66.7(4) . . . . ?
B3 C1 B5 B10 -3.9(5) . . . . ?
B3 B2 B7 B1 100.6(4) . . . . ?
B3 B2 B7 B6 63.5(5) . . . . ?
B3 B2 B7 B8 -37.9(4) . . . . ?
B3 B2 B7 B11 0.4(5) . . . . ?
B3 B2 B8 B7 137.5(4) . . . . ?
B3 B2 B8 B9 37.8(3) . . . . ?
B3 B2 B8 B11 100.2(4) . . . . ?
B3 B4 B5 C1 -33.1(3) . . . . ?
B3 B4 B5 B1 -0.2(5) . . . . ?
B3 B4 B5 B6 62.5(5) . . . . ?
B3 B4 B5 B10 100.9(4) . . . . ?
B3 B4 B9 B8 -36.6(3) . . . . ?
B3 B4 B9 B10 -138.7(3) . . . . ?
B3 B4 B9 B11 -100.5(3) . . . . ?
B3 B4 B10 B5 -101.6(4) . . . . ?
B3 B4 B10 B6 -63.7(4) . . . . ?
B3 B4 B10 B9 37.1(3) . . . . ?
B3 B4 B10 B11 -1.0(4) . . . . ?
B3 B8 B9 B4 36.6(3) . . . . ?
B3 B8 B9 B10 100.3(4) . . . . ?
B3 B8 B9 B11 137.2(4) . . . . ?
B3 B8 B11 O1 -140.1(3) . . . . ?
B3 B8 B11 B6 63.2(4) . . . . ?
B3 B8 B11 B7 100.3(4) . . . . ?
B3 B8 B11 B9 -37.8(3) . . . . ?
B3 B8 B11 B10 -1.1(4) . . . . ?
B3 B9 B10 B4 -36.8(3) . . . . ?
B3 B9 B10 B5 0.4(4) . . . . ?
B3 B9 B10 B6 63.6(4) . . . . ?
B3 B9 B10 B11 100.3(3) . . . . ?
B3 B9 B11 O1 148.3(3) . . . . ?
B3 B9 B11 B6 -63.8(4) . . . . ?
B3 B9 B11 B7 0.4(5) . . . . ?
B3 B9 B11 B8 38.0(3) . . . . ?
B3 B9 B11 B10 -101.1(4) . . . . ?
C4 C5 C6 N1 -54.5(4) . . . . ?
C4 C5 C6 C9 69.1(4) . . . . ?
C4 C5 C6 C10 -169.2(3) . . . . ?
B4 C1 B1 B2 -106.4(4) . . . . ?
B4 C1 B1 B5 36.8(4) . . . . ?
B4 C1 B1 B6 -3.4(5) . . . . ?
B4 C1 B1 B7 -66.7(5) . . . . ?
B4 C1 B2 B1 106.6(4) . . . . ?
B4 C1 B2 B3 -35.8(4) . . . . ?
B4 C1 B2 B7 67.0(4) . . . . ?
B4 C1 B2 B8 3.9(5) . . . . ?
B4 C1 B3 B2 143.2(4) . . . . ?
B4 C1 B3 B8 103.4(4) . . . . ?
B4 C1 B3 B9 40.4(3) . . . . ?
B4 C1 B5 B1 -142.4(4) . . . . ?
B4 C1 B5 B6 -102.7(4) . . . . ?
B4 C1 B5 B10 -40.0(3) . . . . ?
B4 B3 B8 B2 100.1(4) . . . . ?
B4 B3 B8 B7 62.7(4) . . . . ?
B4 B3 B8 B9 -37.2(3) . . . . ?
B4 B3 B8 B11 0.5(4) . . . . ?
B4 B3 B9 B8 138.8(4) . . . . ?
B4 B3 B9 B10 37.0(3) . . . . ?
B4 B3 B9 B11 100.4(4) . . . . ?
B4 B5 B6 B1 -99.6(4) . . . . ?
B4 B5 B6 B7 -62.2(4) . . . . ?
B4 B5 B6 B10 38.1(4) . . . . ?
B4 B5 B6 B11 0.8(5) . . . . ?
B4 B5 B10 B6 -137.3(4) . . . . ?
B4 B5 B10 B9 -36.9(3) . . . . ?
B4 B5 B10 B11 -100.2(4) . . . . ?
B4 B9 B10 B5 37.1(3) . . . . ?
B4 B9 B10 B6 100.3(4) . . . . ?
B4 B9 B10 B11 137.1(3) . . . . ?
B4 B9 B11 O1 -148.9(3) . . . . ?
B4 B9 B11 B6 -0.9(4) . . . . ?
B4 B9 B11 B7 63.2(4) . . . . ?
B4 B9 B11 B8 100.8(4) . . . . ?
B4 B9 B11 B10 -38.3(3) . . . . ?
B4 B10 B11 O1 140.2(4) . . . . ?
B4 B10 B11 B6 -100.7(4) . . . . ?
B4 B10 B11 B7 -62.6(4) . . . . ?
B4 B10 B11 B8 1.3(4) . . . . ?
B4 B10 B11 B9 38.0(3) . . . . ?
C5 C4 C11 O2 150.0(3) . . . . ?
C5 C4 C11 O3 -33.1(5) . . . . ?
B5 C1 B1 B2 -143.2(4) . . . . ?
B5 C1 B1 B6 -40.2(4) . . . . ?
B5 C1 B1 B7 -103.5(4) . . . . ?
B5 C1 B2 B1 36.0(4) . . . . ?
B5 C1 B2 B3 -106.4(4) . . . . ?
B5 C1 B2 B7 -3.6(5) . . . . ?
B5 C1 B2 B8 -66.7(4) . . . . ?
B5 C1 B3 B2 106.9(4) . . . . ?
B5 C1 B3 B4 -36.3(4) . . . . ?
B5 C1 B3 B8 67.1(4) . . . . ?
B5 C1 B3 B9 4.1(5) . . . . ?
B5 C1 B4 B3 143.0(4) . . . . ?
B5 C1 B4 B9 102.4(4) . . . . ?
B5 C1 B4 B10 39.9(3) . . . . ?
B5 B1 B2 C1 -32.6(3) . . . . ?
B5 B1 B2 B3 0.7(5) . . . . ?
B5 B1 B2 B7 101.6(4) . . . . ?
B5 B1 B2 B8 64.0(4) . . . . ?
B5 B1 B6 B7 -137.9(4) . . . . ?
B5 B1 B6 B10 -37.5(4) . . . . ?
B5 B1 B6 B11 -100.7(4) . . . . ?
B5 B1 B7 B2 -100.5(4) . . . . ?
B5 B1 B7 B6 37.9(3) . . . . ?
B5 B1 B7 B8 -63.3(5) . . . . ?
B5 B1 B7 B11 0.7(5) . . . . ?
B5 B4 B9 B3 101.9(4) . . . . ?
B5 B4 B9 B8 65.3(4) . . . . ?
B5 B4 B9 B10 -36.8(3) . . . . ?
B5 B4 B9 B11 1.4(5) . . . . ?
B5 B4 B10 B6 37.9(3) . . . . ?
B5 B4 B10 B9 138.7(4) . . . . ?
B5 B4 B10 B11 100.6(4) . . . . ?
B5 B6 B7 B1 -37.7(3) . . . . ?
B5 B6 B7 B2 -0.1(4) . . . . ?
B5 B6 B7 B8 63.4(4) . . . . ?
B5 B6 B7 B11 100.4(3) . . . . ?
B5 B6 B10 B4 -38.1(4) . . . . ?
B5 B6 B10 B9 -101.2(4) . . . . ?
B5 B6 B10 B11 -138.1(4) . . . . ?
B5 B6 B11 O1 142.2(4) . . . . ?
B5 B6 B11 B7 -100.7(4) . . . . ?
B5 B6 B11 B8 -63.8(4) . . . . ?
B5 B6 B11 B9 0.1(5) . . . . ?
B5 B6 B11 B10 37.2(3) . . . . ?
B5 B10 B11 O1 -156.4(3) . . . . ?
B5 B10 B11 B6 -37.2(3) . . . . ?
B5 B10 B11 B7 0.8(5) . . . . ?
B5 B10 B11 B8 64.7(4) . . . . ?
B5 B10 B11 B9 101.4(4) . . . . ?
C6 N1 C2 C3 -51.5(4) . . . . ?
C6 N1 C2 C7 73.1(4) . . . . ?
C6 N1 C2 C8 -167.5(3) . . . . ?
B6 B1 B2 C1 -96.3(4) . . . . ?
B6 B1 B2 B3 -63.1(4) . . . . ?
B6 B1 B2 B7 37.9(3) . . . . ?
B6 B1 B2 B8 0.3(5) . . . . ?
B6 B1 B5 C1 134.0(4) . . . . ?
B6 B1 B5 B4 101.3(4) . . . . ?
B6 B1 B5 B10 38.0(3) . . . . ?
B6 B1 B7 B2 -138.3(3) . . . . ?
B6 B1 B7 B8 -101.1(3) . . . . ?
B6 B1 B7 B11 -37.1(3) . . . . ?
B6 B5 B10 B4 137.3(4) . . . . ?
B6 B5 B10 B9 100.5(4) . . . . ?
B6 B5 B10 B11 37.1(3) . . . . ?
B6 B7 B8 B2 -100.7(4) . . . . ?
B6 B7 B8 B3 -63.0(4) . . . . ?
B6 B7 B8 B9 -0.3(4) . . . . ?
B6 B7 B8 B11 36.6(3) . . . . ?
B6 B7 B11 O1 116.5(5) . . . . ?
B6 B7 B11 B8 -139.1(3) . . . . ?
B6 B7 B11 B9 -101.6(4) . . . . ?
B6 B7 B11 B10 -38.0(3) . . . . ?
B6 B10 B11 O1 -119.2(4) . . . . ?
B6 B10 B11 B7 38.0(3) . . . . ?
B6 B10 B11 B8 101.9(3) . . . . ?
B6 B10 B11 B9 138.7(4) . . . . ?
C7 C2 C3 C4 -68.9(4) . . . . ?
B7 B1 B2 C1 -134.2(3) . . . . ?
B7 B1 B2 B3 -101.0(4) . . . . ?
B7 B1 B2 B8 -37.6(3) . . . . ?
B7 B1 B5 C1 95.7(4) . . . . ?
B7 B1 B5 B4 63.0(4) . . . . ?
B7 B1 B5 B6 -38.3(3) . . . . ?
B7 B1 B5 B10 -0.2(5) . . . . ?
B7 B1 B6 B5 137.9(4) . . . . ?
B7 B1 B6 B10 100.4(4) . . . . ?
B7 B1 B6 B11 37.2(3) . . . . ?
B7 B2 B3 C1 -96.1(4) . . . . ?
B7 B2 B3 B4 -63.7(5) . . . . ?
B7 B2 B3 B8 38.4(4) . . . . ?
B7 B2 B3 B9 -0.1(5) . . . . ?
B7 B2 B8 B3 -137.5(4) . . . . ?
B7 B2 B8 B9 -99.7(4) . . . . ?
B7 B2 B8 B11 -37.3(3) . . . . ?
B7 B6 B10 B4 62.6(4) . . . . ?
B7 B6 B10 B5 100.7(4) . . . . ?
B7 B6 B10 B9 -0.5(4) . . . . ?
B7 B6 B10 B11 -37.4(3) . . . . ?
B7 B6 B11 O1 -117.0(4) . . . . ?
B7 B6 B11 B8 37.0(3) . . . . ?
B7 B6 B11 B9 100.8(3) . . . . ?
B7 B6 B11 B10 137.9(4) . . . . ?
B7 B8 B9 B3 -100.3(4) . . . . ?
B7 B8 B9 B4 -63.7(4) . . . . ?
B7 B8 B9 B10 0.0(5) . . . . ?
B7 B8 B9 B11 36.8(3) . . . . ?
B7 B8 B11 O1 119.6(4) . . . . ?
B7 B8 B11 B6 -37.1(3) . . . . ?
B7 B8 B11 B9 -138.1(4) . . . . ?
B7 B8 B11 B10 -101.4(3) . . . . ?
C8 C2 C3 C4 169.5(3) . . . . ?
B8 B2 B3 C1 -134.5(4) . . . . ?
B8 B2 B3 B4 -102.1(4) . . . . ?
B8 B2 B3 B9 -38.5(4) . . . . ?
B8 B2 B7 B1 138.5(4) . . . . ?
B8 B2 B7 B6 101.4(4) . . . . ?
B8 B2 B7 B11 38.3(3) . . . . ?
B8 B3 B4 C1 -96.2(4) . . . . ?
B8 B3 B4 B5 -63.1(4) . . . . ?
B8 B3 B4 B9 37.4(3) . . . . ?
B8 B3 B4 B10 0.3(5) . . . . ?
B8 B3 B9 B4 -138.8(4) . . . . ?
B8 B3 B9 B10 -101.9(3) . . . . ?
B8 B3 B9 B11 -38.4(3) . . . . ?
B8 B7 B11 O1 -104.4(5) . . . . ?
B8 B7 B11 B6 139.1(3) . . . . ?
B8 B7 B11 B9 37.5(3) . . . . ?
B8 B7 B11 B10 101.1(4) . . . . ?
B8 B9 B10 B4 -100.0(4) . . . . ?
B8 B9 B10 B5 -62.9(4) . . . . ?
B8 B9 B10 B6 0.3(5) . . . . ?
B8 B9 B10 B11 37.1(3) . . . . ?
B8 B9 B11 O1 110.3(4) . . . . ?
B8 B9 B11 B6 -101.8(4) . . . . ?
B8 B9 B11 B7 -37.6(3) . . . . ?
B8 B9 B11 B10 -139.1(4) . . . . ?
B9 B3 B4 C1 -133.6(3) . . . . ?
B9 B3 B4 B5 -100.5(4) . . . . ?
B9 B3 B4 B10 -37.1(3) . . . . ?
B9 B3 B8 B2 137.3(4) . . . . ?
B9 B3 B8 B7 99.9(4) . . . . ?
B9 B3 B8 B11 37.7(3) . . . . ?
B9 B4 B5 C1 -97.0(4) . . . . ?
B9 B4 B5 B1 -64.1(4) . . . . ?
B9 B4 B5 B6 -1.4(5) . . . . ?
B9 B4 B5 B10 37.0(3) . . . . ?
B9 B4 B10 B5 -138.7(4) . . . . ?
B9 B4 B10 B6 -100.8(4) . . . . ?
B9 B4 B10 B11 -38.1(3) . . . . ?
B9 B8 B11 O1 -102.3(4) . . . . ?
B9 B8 B11 B6 101.0(3) . . . . ?
B9 B8 B11 B7 138.1(4) . . . . ?
B9 B8 B11 B10 36.7(3) . . . . ?
B9 B10 B11 O1 102.2(4) . . . . ?
B9 B10 B11 B6 -138.7(4) . . . . ?
B9 B10 B11 B7 -100.6(4) . . . . ?
B9 B10 B11 B8 -36.7(3) . . . . ?
B10 B4 B5 C1 -134.0(4) . . . . ?
B10 B4 B5 B1 -101.1(4) . . . . ?
B10 B4 B5 B6 -38.4(3) . . . . ?
B10 B4 B9 B3 138.7(3) . . . . ?
B10 B4 B9 B8 102.1(3) . . . . ?
B10 B4 B9 B11 38.3(3) . . . . ?
B10 B5 B6 B1 -137.7(4) . . . . ?
B10 B5 B6 B7 -100.4(4) . . . . ?
B10 B5 B6 B11 -37.3(3) . . . . ?
B10 B6 B7 B1 -100.6(4) . . . . ?
B10 B6 B7 B2 -63.0(4) . . . . ?
B10 B6 B7 B8 0.5(4) . . . . ?
B10 B6 B7 B11 37.5(3) . . . . ?
B10 B6 B11 O1 105.1(4) . . . . ?
B10 B6 B11 B7 -137.9(4) . . . . ?
B10 B6 B11 B8 -100.9(3) . . . . ?
B10 B6 B11 B9 -37.1(3) . . . . ?
B10 B9 B11 O1 -110.6(4) . . . . ?
B10 B9 B11 B6 37.3(3) . . . . ?
B10 B9 B11 B7 101.5(4) . . . . ?
B10 B9 B11 B8 139.1(4) . . . . ?
C11 C4 C5 C6 177.2(3) . . . . ?
B11 O1 N1 C2 -115.5(3) . . . . ?
B11 O1 N1 C6 115.3(3) . . . . ?
B11 B6 B7 B1 -138.1(3) . . . . ?
B11 B6 B7 B2 -100.5(3) . . . . ?
B11 B6 B7 B8 -37.0(3) . . . . ?
B11 B6 B10 B4 100.0(4) . . . . ?
B11 B6 B10 B5 138.1(4) . . . . ?
B11 B6 B10 B9 36.9(3) . . . . ?
B11 B7 B8 B2 -137.4(4) . . . . ?
B11 B7 B8 B3 -99.6(4) . . . . ?
B11 B7 B8 B9 -36.9(3) . . . . ?
B11 B8 B9 B3 -137.2(4) . . . . ?
B11 B8 B9 B4 -100.6(4) . . . . ?
B11 B8 B9 B10 -36.9(3) . . . . ?
B11 B9 B10 B4 -137.1(3) . . . . ?
B11 B9 B10 B5 -100.0(3) . . . . ?
B11 B9 B10 B6 -36.8(3) . . . . ?
N2 C12 C13 C14 -54.0(4) . . . . ?
O4 N2 C12 C13 178.3(3) . . . . ?
O4 N2 C12 C17 -65.5(3) . . . . ?
O4 N2 C12 C18 54.3(3) . . . . ?
O4 N2 C16 C15 -177.3(2) . . . . ?
O4 N2 C16 C19 -54.2(3) . . . . ?
O4 N2 C16 C20 65.7(3) . . . . ?
C12 N2 C16 C15 -51.1(4) . . . . ?
C12 N2 C16 C19 72.0(4) . . . . ?
C12 N2 C16 C20 -168.1(3) . . . . ?
C12 C13 C14 C15 60.4(4) . . . . ?
C12 C13 C14 C21 -177.3(3) . . . . ?
C13 C14 C15 C16 -59.3(4) . . . . ?
C13 C14 C21 O5 -25.1(5) . . . . ?
C13 C14 C21 O6 154.1(3) . . . . ?
C14 C15 C16 N2 52.4(4) . . . . ?
C14 C15 C16 C19 -70.6(4) . . . . ?
C14 C15 C16 C20 167.6(3) . . . . ?
C15 C14 C21 O5 96.8(4) . . . . ?
C15 C14 C21 O6 -84.0(4) . . . . ?
C16 N2 C12 C13 51.8(4) . . . . ?
C16 N2 C12 C17 167.9(3) . . . . ?
C16 N2 C12 C18 -72.3(4) . . . . ?
C17 C12 C13 C14 -168.2(3) . . . . ?
C18 C12 C13 C14 69.8(4) . . . . ?
C21 C14 C15 C16 177.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_240322_or_och3
_database_code_depnum_ccdc_archive 'CCDC 2407122'
loop_
_audit_author_name
_audit_author_address
'Haoran Li'
;Zhejiang University Department of Chemistry
China
;
_audit_update_record             
;
2024-12-03 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2024-03-23
_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         'C8 H20 N, C11 H31 B11 N O2, 2(C H Cl3)'
_chemical_formula_sum            'C21 H53 B11 Cl6 N2 O2'
_chemical_formula_weight         697.26
_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'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   23.2378(9)
_cell_length_b                   9.4437(4)
_cell_length_c                   17.9211(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.4290(10)
_cell_angle_gamma                90
_cell_volume                     3708.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.419
_cell_measurement_theta_min      3.510
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.779
_exptl_absorpt_coefficient_mu    2.923
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1286 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.7889.
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    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40697
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.639
_diffrn_reflns_theta_min         3.509
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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                7088
_reflns_number_total             8510
_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         0.688
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         8510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.053
_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)+(0.0578P)²+2.3320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1248
_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:
 C4(H4), C20(H20), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B), C3(H3A,H3B),
 C5(H5A,H5B)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C)
2.d Boron cage BH refined with riding coordinates:
 C1(H1), B1(H1A), B2(H2), B3(H3), B4(H4A), 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
N2 N 0.85497(7) -0.26466(16) 0.40340(8) 0.0245(3) Uani 1 1 d . . . . .
C12 C 0.89211(8) -0.3720(2) 0.37574(11) 0.0288(4) Uani 1 1 d . . . . .
H12A H 0.868567 -0.400472 0.320895 0.035 Uiso 1 1 calc R U . . .
H12B H 0.930062 -0.325772 0.374650 0.035 Uiso 1 1 calc R U . . .
C13 C 0.90893(11) -0.5031(3) 0.42605(12) 0.0420(5) Uani 1 1 d . . . . .
H13A H 0.932004 -0.567397 0.403669 0.063 Uiso 1 1 calc R U . . .
H13B H 0.871725 -0.550383 0.427272 0.063 Uiso 1 1 calc R U . . .
H13C H 0.934025 -0.476795 0.479964 0.063 Uiso 1 1 calc R U . . .
C14 C 0.79497(8) -0.3281(2) 0.40369(11) 0.0288(4) Uani 1 1 d . . . . .
H14A H 0.804019 -0.404839 0.443541 0.035 Uiso 1 1 calc R U . . .
H14B H 0.771850 -0.254095 0.420798 0.035 Uiso 1 1 calc R U . . .
C15 C 0.75454(9) -0.3875(2) 0.32513(12) 0.0369(4) Uani 1 1 d . . . . .
H15A H 0.745492 -0.312923 0.284823 0.055 Uiso 1 1 calc R U . . .
H15B H 0.716371 -0.422123 0.330529 0.055 Uiso 1 1 calc R U . . .
H15C H 0.775637 -0.465740 0.309254 0.055 Uiso 1 1 calc R U . . .
C16 C 0.84413(9) -0.1401(2) 0.34651(11) 0.0303(4) Uani 1 1 d . . . . .
H16A H 0.884169 -0.100064 0.349326 0.036 Uiso 1 1 calc R U . . .
H16B H 0.824290 -0.175695 0.291995 0.036 Uiso 1 1 calc R U . . .
C17 C 0.80534(11) -0.0228(2) 0.36184(13) 0.0410(5) Uani 1 1 d . . . . .
H17A H 0.804249 0.056848 0.326357 0.061 Uiso 1 1 calc R U . . .
H17B H 0.822794 0.008627 0.416905 0.061 Uiso 1 1 calc R U . . .
H17C H 0.763784 -0.057826 0.352196 0.061 Uiso 1 1 calc R U . . .
C18 C 0.88832(9) -0.2181(2) 0.48829(11) 0.0343(4) Uani 1 1 d . . . . .
H18A H 0.862280 -0.149310 0.503989 0.041 Uiso 1 1 calc R U . . .
H18B H 0.893557 -0.301622 0.523301 0.041 Uiso 1 1 calc R U . . .
C19 C 0.95020(11) -0.1514(3) 0.50229(15) 0.0527(6) Uani 1 1 d . . . . .
H19A H 0.945644 -0.066987 0.469004 0.079 Uiso 1 1 calc R U . . .
H19B H 0.977034 -0.219522 0.488868 0.079 Uiso 1 1 calc R U . . .
H19C H 0.968035 -0.124448 0.558083 0.079 Uiso 1 1 calc R U . . .
O1 O 0.76579(5) 0.13951(12) 0.58591(7) 0.0227(2) Uani 1 1 d . . . . .
N1 N 0.71079(6) 0.22563(15) 0.55598(8) 0.0205(3) Uani 1 1 d . . . . .
C1 C 0.96237(7) 0.31471(19) 0.72072(10) 0.0249(3) Uani 1 1 d . . . . .
H1 H 1.009806 0.352205 0.753461 0.030 Uiso 1 1 calc R U . . .
B1 B 0.93488(9) 0.3421(2) 0.62167(12) 0.0260(4) Uani 1 1 d . . . . .
H1A H 0.961002 0.394920 0.586987 0.031 Uiso 1 1 calc R U . . .
O2 O 0.52602(6) 0.3130(2) 0.43922(9) 0.0487(4) Uani 1 1 d . . . . .
C2 C 0.68717(8) 0.20053(19) 0.46802(10) 0.0245(3) Uani 1 1 d . . . . .
B2 B 0.95403(9) 0.1695(2) 0.66061(12) 0.0265(4) Uani 1 1 d . . . . .
H2 H 0.992405 0.108201 0.651472 0.032 Uiso 1 1 calc R U . . .
C3 C 0.62458(8) 0.2735(2) 0.43446(11) 0.0295(4) Uani 1 1 d . . . . .
H3A H 0.630525 0.377275 0.439806 0.035 Uiso 1 1 calc R U . . .
H3B H 0.606980 0.251565 0.377321 0.035 Uiso 1 1 calc R U . . .
B3 B 0.93866(8) 0.1610(2) 0.75115(12) 0.0249(4) Uani 1 1 d . . . . .
H3 H 0.967119 0.094028 0.801495 0.030 Uiso 1 1 calc R U . . .
C4 C 0.57964(8) 0.2296(2) 0.47458(11) 0.0323(4) Uani 1 1 d . . . . .
H4 H 0.569699 0.126782 0.464888 0.039 Uiso 1 1 calc R U . . .
B4 B 0.90967(8) 0.3273(2) 0.76743(11) 0.0246(4) Uani 1 1 d . . . . .
H4A H 0.919034 0.369977 0.828641 0.030 Uiso 1 1 calc R U . . .
C5 C 0.60805(8) 0.2567(2) 0.56253(11) 0.0281(4) Uani 1 1 d . . . . .
H5A H 0.579124 0.225994 0.589273 0.034 Uiso 1 1 calc R U . . .
H5B H 0.614617 0.359809 0.571363 0.034 Uiso 1 1 calc R U . . .
B5 B 0.90672(8) 0.4402(2) 0.68692(12) 0.0253(4) Uani 1 1 d . . . . .
H5 H 0.913903 0.557269 0.694931 0.030 Uiso 1 1 calc R U . . .
C6 C 0.66913(7) 0.17985(18) 0.60048(10) 0.0238(3) Uani 1 1 d . . . . .
B6 B 0.85487(8) 0.3660(2) 0.59920(11) 0.0221(4) Uani 1 1 d . . . . .
H6 H 0.827324 0.433805 0.548685 0.026 Uiso 1 1 calc R U . . .
C7 C 0.73058(8) 0.2762(2) 0.43318(10) 0.0293(4) Uani 1 1 d . . . . .
H7A H 0.734905 0.375447 0.450182 0.044 Uiso 1 1 calc R U . . .
H7B H 0.714077 0.271827 0.375289 0.044 Uiso 1 1 calc R U . . .
H7C H 0.770595 0.229957 0.451734 0.044 Uiso 1 1 calc R U . . .
B7 B 0.88436(8) 0.1991(2) 0.58288(11) 0.0247(4) Uani 1 1 d . . . . .
H7 H 0.876368 0.157155 0.521811 0.030 Uiso 1 1 calc R U . . .
C8 C 0.68284(9) 0.0445(2) 0.44232(12) 0.0336(4) Uani 1 1 d . . . . .
H8A H 0.719398 -0.006205 0.474747 0.050 Uiso 1 1 calc R U . . .
H8B H 0.679752 0.038854 0.386512 0.050 Uiso 1 1 calc R U . . .
H8C H 0.646607 0.001392 0.449300 0.050 Uiso 1 1 calc R U . . .
B8 B 0.88626(9) 0.0861(2) 0.66366(12) 0.0251(4) Uani 1 1 d . . . . .
H8 H 0.879214 -0.031006 0.655842 0.030 Uiso 1 1 calc R U . . .
C9 C 0.69635(8) 0.2337(2) 0.68542(10) 0.0274(4) Uani 1 1 d . . . . .
H9A H 0.734604 0.183533 0.712121 0.041 Uiso 1 1 calc R U . . .
H9B H 0.667483 0.216526 0.713752 0.041 Uiso 1 1 calc R U . . .
H9C H 0.704412 0.335452 0.684873 0.041 Uiso 1 1 calc R U . . .
B9 B 0.85948(8) 0.1846(2) 0.73062(11) 0.0232(4) Uani 1 1 d . . . . .
H9 H 0.835023 0.132389 0.767564 0.028 Uiso 1 1 calc R U . . .
C10 C 0.66019(9) 0.0187(2) 0.60529(13) 0.0345(4) Uani 1 1 d . . . . .
H10A H 0.634219 -0.016484 0.553602 0.052 Uiso 1 1 calc R U . . .
H10B H 0.640733 -0.001283 0.644993 0.052 Uiso 1 1 calc R U . . .
H10C H 0.699953 -0.028680 0.620319 0.052 Uiso 1 1 calc R U . . .
B10 B 0.83929(8) 0.3570(2) 0.69008(11) 0.0211(4) Uani 1 1 d . . . . .
H10 H 0.801332 0.419064 0.699795 0.025 Uiso 1 1 calc R U . . .
C11 C 0.47685(11) 0.2785(5) 0.46614(19) 0.0849(12) Uani 1 1 d . . . . .
H11A H 0.439565 0.324805 0.432299 0.127 Uiso 1 1 calc R U . . .
H11B H 0.486132 0.311130 0.520794 0.127 Uiso 1 1 calc R U . . .
H11C H 0.470873 0.175627 0.463938 0.127 Uiso 1 1 calc R U . . .
B11 B 0.82331(8) 0.2068(2) 0.62512(11) 0.0204(3) Uani 1 1 d . . . . .
Cl1 Cl 0.78563(2) 0.73694(5) 0.61095(3) 0.03715(12) Uani 1 1 d . . . . .
Cl2 Cl 0.67182(2) 0.66458(5) 0.48934(3) 0.03701(12) Uani 1 1 d . . . . .
Cl3 Cl 0.68493(2) 0.63025(5) 0.65450(3) 0.03419(12) Uani 1 1 d . . . . .
C20 C 0.72280(8) 0.6209(2) 0.58415(11) 0.0291(4) Uani 1 1 d . . . . .
H20 H 0.737811 0.521986 0.582893 0.035 Uiso 1 1 calc R U . . .
Cl4 Cl 0.49579(5) -0.07794(10) 0.30982(6) 0.0901(3) Uani 1 1 d . . . . .
Cl5 Cl 0.56375(4) 0.04788(8) 0.21993(4) 0.0702(2) Uani 1 1 d . . . . .
Cl6 Cl 0.59328(4) -0.23237(9) 0.28105(5) 0.0775(2) Uani 1 1 d . . . . .
C21 C 0.53403(11) -0.1108(3) 0.24227(14) 0.0480(5) Uani 1 1 d . . . . .
H21 H 0.504413 -0.150588 0.192582 0.058 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
N2 C12 1.518(2) . ?
N2 C14 1.519(2) . ?
N2 C16 1.521(2) . ?
N2 C18 1.525(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.504(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.516(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.510(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.513(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O1 N1 1.4583(17) . ?
O1 B11 1.435(2) . ?
N1 C2 1.506(2) . ?
N1 C6 1.508(2) . ?
C1 H1 1.1200 . ?
C1 B1 1.695(3) . ?
C1 B2 1.714(3) . ?
C1 B3 1.705(3) . ?
C1 B4 1.702(2) . ?
C1 B5 1.710(3) . ?
B1 H1A 1.1200 . ?
B1 B2 1.771(3) . ?
B1 B5 1.778(3) . ?
B1 B6 1.781(3) . ?
B1 B7 1.773(3) . ?
O2 C4 1.431(2) . ?
O2 C11 1.418(3) . ?
C2 C3 1.539(2) . ?
C2 C7 1.529(2) . ?
C2 C8 1.537(3) . ?
B2 H2 1.1200 . ?
B2 B3 1.776(3) . ?
B2 B7 1.772(3) . ?
B2 B8 1.778(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.509(3) . ?
B3 H3 1.1200 . ?
B3 B4 1.771(3) . ?
B3 B8 1.781(3) . ?
B3 B9 1.766(3) . ?
C4 H4 1.0000 . ?
C4 C5 1.514(3) . ?
B4 H4A 1.1200 . ?
B4 B5 1.777(3) . ?
B4 B9 1.761(3) . ?
B4 B10 1.779(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.537(2) . ?
B5 H5 1.1200 . ?
B5 B6 1.776(3) . ?
B5 B10 1.771(3) . ?
C6 C9 1.528(2) . ?
C6 C10 1.543(3) . ?
B6 H6 1.1200 . ?
B6 B7 1.780(3) . ?
B6 B10 1.784(3) . ?
B6 B11 1.800(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
B7 H7 1.1200 . ?
B7 B8 1.787(3) . ?
B7 B11 1.818(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
B8 H8 1.1200 . ?
B8 B9 1.786(3) . ?
B8 B11 1.801(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
B9 H9 1.1200 . ?
B9 B10 1.781(3) . ?
B9 B11 1.808(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
B10 H10 1.1200 . ?
B10 B11 1.794(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Cl1 C20 1.7599(19) . ?
Cl2 C20 1.7668(19) . ?
Cl3 C20 1.7634(18) . ?
C20 H20 1.0000 . ?
Cl4 C21 1.751(2) . ?
Cl5 C21 1.751(3) . ?
Cl6 C21 1.749(3) . ?
C21 H21 1.0000 . ?

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
C12 N2 C14 111.12(14) . . ?
C12 N2 C16 106.43(12) . . ?
C12 N2 C18 111.29(14) . . ?
C14 N2 C16 111.07(14) . . ?
C14 N2 C18 105.83(13) . . ?
C16 N2 C18 111.20(15) . . ?
N2 C12 H12A 108.6 . . ?
N2 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 N2 114.62(14) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
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 . . ?
N2 C14 H14A 108.4 . . ?
N2 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 N2 115.37(14) . . ?
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 . . ?
N2 C16 H16A 108.5 . . ?
N2 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 N2 114.89(14) . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 108.5 . . ?
N2 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 N2 115.17(15) . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
B11 O1 N1 119.54(12) . . ?
O1 N1 C2 105.49(12) . . ?
O1 N1 C6 106.50(12) . . ?
C2 N1 C6 115.71(13) . . ?
B1 C1 H1 117.6 . . ?
B1 C1 B2 62.58(12) . . ?
B1 C1 B3 114.56(14) . . ?
B1 C1 B4 114.99(13) . . ?
B1 C1 B5 62.99(11) . . ?
B2 C1 H1 117.9 . . ?
B3 C1 H1 117.9 . . ?
B3 C1 B2 62.56(11) . . ?
B3 C1 B5 114.62(13) . . ?
B4 C1 H1 117.6 . . ?
B4 C1 B2 114.55(14) . . ?
B4 C1 B3 62.62(11) . . ?
B4 C1 B5 62.79(11) . . ?
B5 C1 H1 117.6 . . ?
B5 C1 B2 114.69(13) . . ?
C1 B1 H1A 124.4 . . ?
C1 B1 B2 59.26(11) . . ?
C1 B1 B5 58.92(11) . . ?
C1 B1 B6 104.93(13) . . ?
C1 B1 B7 105.32(14) . . ?
B2 B1 H1A 121.1 . . ?
B2 B1 B5 108.64(14) . . ?
B2 B1 B6 108.18(14) . . ?
B2 B1 B7 60.01(12) . . ?
B5 B1 H1A 121.3 . . ?
B5 B1 B6 59.87(11) . . ?
B6 B1 H1A 122.4 . . ?
B7 B1 H1A 122.1 . . ?
B7 B1 B5 108.30(13) . . ?
B7 B1 B6 60.13(11) . . ?
C11 O2 C4 113.85(19) . . ?
N1 C2 C3 107.86(13) . . ?
N1 C2 C7 107.07(13) . . ?
N1 C2 C8 115.43(15) . . ?
C7 C2 C3 107.29(15) . . ?
C7 C2 C8 108.19(15) . . ?
C8 C2 C3 110.66(15) . . ?
C1 B2 B1 58.16(11) . . ?
C1 B2 H2 125.2 . . ?
C1 B2 B3 58.47(11) . . ?
C1 B2 B7 104.50(13) . . ?
C1 B2 B8 104.55(13) . . ?
B1 B2 H2 121.8 . . ?
B1 B2 B3 107.54(14) . . ?
B1 B2 B7 60.05(11) . . ?
B1 B2 B8 108.11(13) . . ?
B3 B2 H2 121.5 . . ?
B3 B2 B8 60.15(11) . . ?
B7 B2 H2 122.0 . . ?
B7 B2 B3 108.45(13) . . ?
B7 B2 B8 60.46(11) . . ?
B8 B2 H2 122.1 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 C2 113.86(16) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C1 B3 B2 58.97(11) . . ?
C1 B3 H3 124.8 . . ?
C1 B3 B4 58.60(11) . . ?
C1 B3 B8 104.80(13) . . ?
C1 B3 B9 104.54(13) . . ?
B2 B3 H3 121.2 . . ?
B2 B3 B8 59.99(11) . . ?
B4 B3 B2 108.27(14) . . ?
B4 B3 H3 121.5 . . ?
B4 B3 B8 108.13(13) . . ?
B8 B3 H3 122.2 . . ?
B9 B3 B2 108.44(13) . . ?
B9 B3 H3 122.3 . . ?
B9 B3 B4 59.70(11) . . ?
B9 B3 B8 60.46(11) . . ?
O2 C4 C3 106.05(16) . . ?
O2 C4 H4 109.9 . . ?
O2 C4 C5 112.45(16) . . ?
C3 C4 H4 109.9 . . ?
C3 C4 C5 108.55(15) . . ?
C5 C4 H4 109.9 . . ?
C1 B4 B3 58.78(11) . . ?
C1 B4 H4A 124.7 . . ?
C1 B4 B5 58.82(10) . . ?
C1 B4 B9 104.94(13) . . ?
C1 B4 B10 104.66(13) . . ?
B3 B4 H4A 121.3 . . ?
B3 B4 B5 108.21(13) . . ?
B3 B4 B10 108.23(14) . . ?
B5 B4 H4A 121.4 . . ?
B5 B4 B10 59.72(10) . . ?
B9 B4 B3 60.03(11) . . ?
B9 B4 H4A 122.1 . . ?
B9 B4 B5 108.26(13) . . ?
B9 B4 B10 60.41(11) . . ?
B10 B4 H4A 122.3 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C4 C5 C6 113.54(15) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C1 B5 B1 58.09(11) . . ?
C1 B5 B4 58.40(10) . . ?
C1 B5 H5 125.2 . . ?
C1 B5 B6 104.50(14) . . ?
C1 B5 B10 104.71(14) . . ?
B1 B5 H5 121.8 . . ?
B4 B5 B1 107.33(14) . . ?
B4 B5 H5 121.6 . . ?
B6 B5 B1 60.14(11) . . ?
B6 B5 B4 108.25(14) . . ?
B6 B5 H5 122.1 . . ?
B10 B5 B1 108.23(14) . . ?
B10 B5 B4 60.21(11) . . ?
B10 B5 H5 122.0 . . ?
B10 B5 B6 60.39(10) . . ?
N1 C6 C5 106.95(13) . . ?
N1 C6 C9 107.80(13) . . ?
N1 C6 C10 115.75(14) . . ?
C5 C6 C10 111.66(15) . . ?
C9 C6 C5 107.40(14) . . ?
C9 C6 C10 106.94(15) . . ?
B1 B6 H6 121.9 . . ?
B1 B6 B10 107.53(13) . . ?
B1 B6 B11 108.69(13) . . ?
B5 B6 B1 59.99(11) . . ?
B5 B6 H6 121.8 . . ?
B5 B6 B7 108.05(13) . . ?
B5 B6 B10 59.65(10) . . ?
B5 B6 B11 108.43(13) . . ?
B7 B6 B1 59.70(11) . . ?
B7 B6 H6 121.4 . . ?
B7 B6 B10 108.30(13) . . ?
B7 B6 B11 61.02(11) . . ?
B10 B6 H6 122.0 . . ?
B10 B6 B11 60.07(10) . . ?
B11 B6 H6 120.9 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
B1 B7 B6 60.17(11) . . ?
B1 B7 H7 121.7 . . ?
B1 B7 B8 107.61(14) . . ?
B1 B7 B11 108.27(13) . . ?
B2 B7 B1 59.94(11) . . ?
B2 B7 B6 108.15(14) . . ?
B2 B7 H7 121.6 . . ?
B2 B7 B8 59.94(11) . . ?
B2 B7 B11 108.33(13) . . ?
B6 B7 H7 121.7 . . ?
B6 B7 B8 107.61(13) . . ?
B6 B7 B11 60.02(10) . . ?
B8 B7 H7 122.1 . . ?
B8 B7 B11 59.93(10) . . ?
B11 B7 H7 121.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
B2 B8 B3 59.86(11) . . ?
B2 B8 B7 59.60(11) . . ?
B2 B8 H8 121.9 . . ?
B2 B8 B9 107.47(14) . . ?
B2 B8 B11 108.83(14) . . ?
B3 B8 B7 107.54(14) . . ?
B3 B8 H8 122.1 . . ?
B3 B8 B9 59.37(11) . . ?
B3 B8 B11 108.47(14) . . ?
B7 B8 H8 121.7 . . ?
B7 B8 B11 60.88(10) . . ?
B9 B8 B7 108.24(14) . . ?
B9 B8 H8 121.9 . . ?
B9 B8 B11 60.53(10) . . ?
B11 B8 H8 120.7 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
B3 B9 B8 60.17(11) . . ?
B3 B9 H9 121.3 . . ?
B3 B9 B10 108.36(13) . . ?
B3 B9 B11 108.79(13) . . ?
B4 B9 B3 60.27(11) . . ?
B4 B9 B8 108.35(13) . . ?
B4 B9 H9 121.2 . . ?
B4 B9 B10 60.32(11) . . ?
B4 B9 B11 108.83(13) . . ?
B8 B9 H9 121.8 . . ?
B8 B9 B11 60.15(10) . . ?
B10 B9 B8 107.77(13) . . ?
B10 B9 H9 121.8 . . ?
B10 B9 B11 59.98(10) . . ?
B11 B9 H9 121.2 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
B4 B10 B6 107.80(12) . . ?
B4 B10 B9 59.27(11) . . ?
B4 B10 H10 121.9 . . ?
B4 B10 B11 108.61(13) . . ?
B5 B10 B4 60.08(11) . . ?
B5 B10 B6 59.96(11) . . ?
B5 B10 B9 107.65(13) . . ?
B5 B10 H10 121.6 . . ?
B5 B10 B11 108.95(13) . . ?
B6 B10 H10 121.8 . . ?
B6 B10 B11 60.41(10) . . ?
B9 B10 B6 108.06(13) . . ?
B9 B10 H10 122.0 . . ?
B9 B10 B11 60.75(11) . . ?
B11 B10 H10 120.7 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 B11 B6 129.52(14) . . ?
O1 B11 B7 120.49(14) . . ?
O1 B11 B8 114.42(14) . . ?
O1 B11 B9 119.62(14) . . ?
O1 B11 B10 128.75(14) . . ?
B6 B11 B7 58.95(11) . . ?
B6 B11 B8 106.18(12) . . ?
B6 B11 B9 106.20(13) . . ?
B8 B11 B7 59.19(10) . . ?
B8 B11 B9 59.32(10) . . ?
B9 B11 B7 105.97(12) . . ?
B10 B11 B6 59.52(10) . . ?
B10 B11 B7 106.24(13) . . ?
B10 B11 B8 106.55(13) . . ?
B10 B11 B9 59.27(10) . . ?
Cl1 C20 Cl2 110.31(10) . . ?
Cl1 C20 Cl3 109.87(10) . . ?
Cl1 C20 H20 108.9 . . ?
Cl2 C20 H20 108.9 . . ?
Cl3 C20 Cl2 109.96(10) . . ?
Cl3 C20 H20 108.9 . . ?
Cl4 C21 H21 109.0 . . ?
Cl5 C21 Cl4 109.61(14) . . ?
Cl5 C21 H21 109.0 . . ?
Cl6 C21 Cl4 110.79(14) . . ?
Cl6 C21 Cl5 109.53(14) . . ?
Cl6 C21 H21 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N2 C14 C15 -56.9(2) . . . . ?
C12 N2 C16 C17 177.59(17) . . . . ?
C12 N2 C18 C19 59.0(2) . . . . ?
C14 N2 C12 C13 -60.3(2) . . . . ?
C14 N2 C16 C17 56.5(2) . . . . ?
C14 N2 C18 C19 179.8(2) . . . . ?
C16 N2 C12 C13 178.70(17) . . . . ?
C16 N2 C14 C15 61.4(2) . . . . ?
C16 N2 C18 C19 -59.5(2) . . . . ?
C18 N2 C12 C13 57.4(2) . . . . ?
C18 N2 C14 C15 -177.80(17) . . . . ?
C18 N2 C16 C17 -61.1(2) . . . . ?
O1 N1 C2 C3 172.78(13) . . . . ?
O1 N1 C2 C7 -72.04(16) . . . . ?
O1 N1 C2 C8 48.47(17) . . . . ?
O1 N1 C6 C5 -173.26(13) . . . . ?
O1 N1 C6 C9 71.52(15) . . . . ?
O1 N1 C6 C10 -48.12(18) . . . . ?
N1 O1 B11 B6 -42.9(2) . . . . ?
N1 O1 B11 B7 -116.00(16) . . . . ?
N1 O1 B11 B8 176.67(12) . . . . ?
N1 O1 B11 B9 109.41(16) . . . . ?
N1 O1 B11 B10 36.7(2) . . . . ?
N1 C2 C3 C4 -54.1(2) . . . . ?
C1 B1 B2 B3 32.68(12) . . . . ?
C1 B1 B2 B7 134.27(13) . . . . ?
C1 B1 B2 B8 96.20(14) . . . . ?
C1 B1 B5 B4 -32.75(12) . . . . ?
C1 B1 B5 B6 -134.23(14) . . . . ?
C1 B1 B5 B10 -96.31(14) . . . . ?
C1 B1 B6 B5 39.43(13) . . . . ?
C1 B1 B6 B7 -99.33(15) . . . . ?
C1 B1 B6 B10 2.02(18) . . . . ?
C1 B1 B6 B11 -61.53(17) . . . . ?
C1 B1 B7 B2 -39.65(12) . . . . ?
C1 B1 B7 B6 98.67(14) . . . . ?
C1 B1 B7 B8 -1.93(17) . . . . ?
C1 B1 B7 B11 61.40(16) . . . . ?
C1 B2 B3 B4 32.96(12) . . . . ?
C1 B2 B3 B8 133.77(14) . . . . ?
C1 B2 B3 B9 96.22(15) . . . . ?
C1 B2 B7 B1 38.93(12) . . . . ?
C1 B2 B7 B6 1.54(17) . . . . ?
C1 B2 B7 B8 -98.72(14) . . . . ?
C1 B2 B7 B11 -62.01(17) . . . . ?
C1 B2 B8 B3 -39.48(12) . . . . ?
C1 B2 B8 B7 98.65(14) . . . . ?
C1 B2 B8 B9 -2.64(17) . . . . ?
C1 B2 B8 B11 61.41(16) . . . . ?
C1 B3 B4 B5 33.20(12) . . . . ?
C1 B3 B4 B9 134.22(14) . . . . ?
C1 B3 B4 B10 96.42(14) . . . . ?
C1 B3 B8 B2 39.79(12) . . . . ?
C1 B3 B8 B7 2.65(16) . . . . ?
C1 B3 B8 B9 -98.55(14) . . . . ?
C1 B3 B8 B11 -61.72(16) . . . . ?
C1 B3 B9 B4 -39.19(12) . . . . ?
C1 B3 B9 B8 99.00(14) . . . . ?
C1 B3 B9 B10 -1.40(17) . . . . ?
C1 B3 B9 B11 62.25(17) . . . . ?
C1 B4 B5 B1 32.63(12) . . . . ?
C1 B4 B5 B6 96.12(14) . . . . ?
C1 B4 B5 B10 134.10(14) . . . . ?
C1 B4 B9 B3 39.37(12) . . . . ?
C1 B4 B9 B8 1.83(17) . . . . ?
C1 B4 B9 B10 -98.61(14) . . . . ?
C1 B4 B9 B11 -62.00(16) . . . . ?
C1 B4 B10 B5 -39.42(13) . . . . ?
C1 B4 B10 B6 -1.74(18) . . . . ?
C1 B4 B10 B9 99.08(14) . . . . ?
C1 B4 B10 B11 62.21(16) . . . . ?
C1 B5 B6 B1 -38.92(12) . . . . ?
C1 B5 B6 B7 -2.16(17) . . . . ?
C1 B5 B6 B10 98.91(14) . . . . ?
C1 B5 B6 B11 62.47(15) . . . . ?
C1 B5 B10 B4 39.22(12) . . . . ?
C1 B5 B10 B6 -98.54(14) . . . . ?
C1 B5 B10 B9 2.52(17) . . . . ?
C1 B5 B10 B11 -61.83(16) . . . . ?
B1 C1 B2 B3 -142.85(13) . . . . ?
B1 C1 B2 B7 -39.85(12) . . . . ?
B1 C1 B2 B8 -102.53(14) . . . . ?
B1 C1 B3 B2 36.12(13) . . . . ?
B1 C1 B3 B4 -106.64(15) . . . . ?
B1 C1 B3 B8 -4.18(17) . . . . ?
B1 C1 B3 B9 -66.90(17) . . . . ?
B1 C1 B4 B3 105.97(16) . . . . ?
B1 C1 B4 B5 -36.58(15) . . . . ?
B1 C1 B4 B9 65.99(18) . . . . ?
B1 C1 B4 B10 3.28(19) . . . . ?
B1 C1 B5 B4 142.68(14) . . . . ?
B1 C1 B5 B6 39.93(12) . . . . ?
B1 C1 B5 B10 102.56(15) . . . . ?
B1 B2 B3 C1 -32.55(12) . . . . ?
B1 B2 B3 B4 0.40(18) . . . . ?
B1 B2 B3 B8 101.22(15) . . . . ?
B1 B2 B3 B9 63.66(18) . . . . ?
B1 B2 B7 B6 -37.38(13) . . . . ?
B1 B2 B7 B8 -137.65(14) . . . . ?
B1 B2 B7 B11 -100.94(15) . . . . ?
B1 B2 B8 B3 -100.24(15) . . . . ?
B1 B2 B8 B7 37.89(13) . . . . ?
B1 B2 B8 B9 -63.40(17) . . . . ?
B1 B2 B8 B11 0.65(18) . . . . ?
B1 B5 B6 B7 36.77(13) . . . . ?
B1 B5 B6 B10 137.83(14) . . . . ?
B1 B5 B6 B11 101.40(14) . . . . ?
B1 B5 B10 B4 99.96(15) . . . . ?
B1 B5 B10 B6 -37.80(13) . . . . ?
B1 B5 B10 B9 63.25(16) . . . . ?
B1 B5 B10 B11 -1.10(18) . . . . ?
B1 B6 B7 B2 37.28(13) . . . . ?
B1 B6 B7 B8 100.60(14) . . . . ?
B1 B6 B7 B11 138.41(13) . . . . ?
B1 B6 B10 B4 -0.16(18) . . . . ?
B1 B6 B10 B5 37.56(13) . . . . ?
B1 B6 B10 B9 -62.79(17) . . . . ?
B1 B6 B10 B11 -101.89(14) . . . . ?
B1 B6 B11 O1 -142.97(16) . . . . ?
B1 B6 B11 B7 -37.23(13) . . . . ?
B1 B6 B11 B8 -0.08(17) . . . . ?
B1 B6 B11 B9 61.95(16) . . . . ?
B1 B6 B11 B10 99.91(14) . . . . ?
B1 B7 B8 B2 -37.72(13) . . . . ?
B1 B7 B8 B3 -0.46(17) . . . . ?
B1 B7 B8 B9 62.25(16) . . . . ?
B1 B7 B8 B11 101.32(14) . . . . ?
B1 B7 B11 O1 157.83(15) . . . . ?
B1 B7 B11 B6 37.33(13) . . . . ?
B1 B7 B11 B8 -100.20(15) . . . . ?
B1 B7 B11 B9 -62.25(17) . . . . ?
B1 B7 B11 B10 -0.30(17) . . . . ?
O2 C4 C5 C6 -174.27(15) . . . . ?
C2 N1 C6 C5 -56.40(18) . . . . ?
C2 N1 C6 C9 -171.63(14) . . . . ?
C2 N1 C6 C10 68.73(19) . . . . ?
C2 C3 C4 O2 176.81(15) . . . . ?
C2 C3 C4 C5 55.8(2) . . . . ?
B2 C1 B1 B5 142.44(14) . . . . ?
B2 C1 B1 B6 102.55(15) . . . . ?
B2 C1 B1 B7 40.02(12) . . . . ?
B2 C1 B3 B4 -142.75(14) . . . . ?
B2 C1 B3 B8 -40.30(12) . . . . ?
B2 C1 B3 B9 -103.02(14) . . . . ?
B2 C1 B4 B3 36.19(14) . . . . ?
B2 C1 B4 B5 -106.36(15) . . . . ?
B2 C1 B4 B9 -3.79(18) . . . . ?
B2 C1 B4 B10 -66.49(17) . . . . ?
B2 C1 B5 B1 -36.55(14) . . . . ?
B2 C1 B5 B4 106.12(15) . . . . ?
B2 C1 B5 B6 3.38(18) . . . . ?
B2 C1 B5 B10 66.01(17) . . . . ?
B2 B1 B5 C1 33.57(13) . . . . ?
B2 B1 B5 B4 0.82(18) . . . . ?
B2 B1 B5 B6 -100.66(15) . . . . ?
B2 B1 B5 B10 -62.74(17) . . . . ?
B2 B1 B6 B5 101.44(15) . . . . ?
B2 B1 B6 B7 -37.32(13) . . . . ?
B2 B1 B6 B10 64.03(17) . . . . ?
B2 B1 B6 B11 0.49(18) . . . . ?
B2 B1 B7 B6 138.31(14) . . . . ?
B2 B1 B7 B8 37.72(12) . . . . ?
B2 B1 B7 B11 101.05(14) . . . . ?
B2 B3 B4 C1 -33.10(13) . . . . ?
B2 B3 B4 B5 0.10(18) . . . . ?
B2 B3 B4 B9 101.12(15) . . . . ?
B2 B3 B4 B10 63.32(17) . . . . ?
B2 B3 B8 B7 -37.14(13) . . . . ?
B2 B3 B8 B9 -138.34(14) . . . . ?
B2 B3 B8 B11 -101.51(15) . . . . ?
B2 B3 B9 B4 -100.84(15) . . . . ?
B2 B3 B9 B8 37.35(14) . . . . ?
B2 B3 B9 B10 -63.04(18) . . . . ?
B2 B3 B9 B11 0.61(19) . . . . ?
B2 B7 B8 B3 37.25(13) . . . . ?
B2 B7 B8 B9 99.97(15) . . . . ?
B2 B7 B8 B11 139.03(14) . . . . ?
B2 B7 B11 O1 -138.68(16) . . . . ?
B2 B7 B11 B6 100.82(15) . . . . ?
B2 B7 B11 B8 -36.71(14) . . . . ?
B2 B7 B11 B9 1.24(18) . . . . ?
B2 B7 B11 B10 63.19(17) . . . . ?
B2 B8 B9 B3 -37.06(13) . . . . ?
B2 B8 B9 B4 0.53(18) . . . . ?
B2 B8 B9 B10 64.33(16) . . . . ?
B2 B8 B9 B11 102.17(14) . . . . ?
B2 B8 B11 O1 148.91(14) . . . . ?
B2 B8 B11 B6 -0.35(18) . . . . ?
B2 B8 B11 B7 36.69(13) . . . . ?
B2 B8 B11 B9 -99.88(15) . . . . ?
B2 B8 B11 B10 -62.66(16) . . . . ?
C3 C4 C5 C6 -57.3(2) . . . . ?
B3 C1 B1 B2 -36.11(13) . . . . ?
B3 C1 B1 B5 106.33(15) . . . . ?
B3 C1 B1 B6 66.44(17) . . . . ?
B3 C1 B1 B7 3.91(18) . . . . ?
B3 C1 B2 B1 142.85(13) . . . . ?
B3 C1 B2 B7 102.99(14) . . . . ?
B3 C1 B2 B8 40.32(12) . . . . ?
B3 C1 B4 B5 -142.55(14) . . . . ?
B3 C1 B4 B9 -39.98(13) . . . . ?
B3 C1 B4 B10 -102.69(14) . . . . ?
B3 C1 B5 B1 -106.24(16) . . . . ?
B3 C1 B5 B4 36.44(14) . . . . ?
B3 C1 B5 B6 -66.31(17) . . . . ?
B3 C1 B5 B10 -3.68(19) . . . . ?
B3 B2 B7 B1 100.04(16) . . . . ?
B3 B2 B7 B6 62.66(18) . . . . ?
B3 B2 B7 B8 -37.61(14) . . . . ?
B3 B2 B7 B11 -0.90(19) . . . . ?
B3 B2 B8 B7 138.13(14) . . . . ?
B3 B2 B8 B9 36.84(13) . . . . ?
B3 B2 B8 B11 100.89(15) . . . . ?
B3 B4 B5 C1 -33.19(13) . . . . ?
B3 B4 B5 B1 -0.56(18) . . . . ?
B3 B4 B5 B6 62.93(16) . . . . ?
B3 B4 B5 B10 100.91(15) . . . . ?
B3 B4 B9 B8 -37.54(13) . . . . ?
B3 B4 B9 B10 -137.98(13) . . . . ?
B3 B4 B9 B11 -101.37(14) . . . . ?
B3 B4 B10 B5 -100.87(14) . . . . ?
B3 B4 B10 B6 -63.20(17) . . . . ?
B3 B4 B10 B9 37.63(13) . . . . ?
B3 B4 B10 B11 0.75(17) . . . . ?
B3 B8 B9 B4 37.58(13) . . . . ?
B3 B8 B9 B10 101.39(14) . . . . ?
B3 B8 B9 B11 139.23(14) . . . . ?
B3 B8 B11 O1 -147.54(14) . . . . ?
B3 B8 B11 B6 63.20(16) . . . . ?
B3 B8 B11 B7 100.24(15) . . . . ?
B3 B8 B11 B9 -36.33(13) . . . . ?
B3 B8 B11 B10 0.89(17) . . . . ?
B3 B9 B10 B4 -37.77(13) . . . . ?
B3 B9 B10 B5 -0.71(18) . . . . ?
B3 B9 B10 B6 62.62(16) . . . . ?
B3 B9 B10 B11 101.55(14) . . . . ?
B3 B9 B11 O1 139.21(15) . . . . ?
B3 B9 B11 B6 -62.74(16) . . . . ?
B3 B9 B11 B7 -1.13(18) . . . . ?
B3 B9 B11 B8 36.76(13) . . . . ?
B3 B9 B11 B10 -100.81(15) . . . . ?
C4 C5 C6 N1 56.49(19) . . . . ?
C4 C5 C6 C9 171.98(15) . . . . ?
C4 C5 C6 C10 -71.1(2) . . . . ?
B4 C1 B1 B2 -105.94(16) . . . . ?
B4 C1 B1 B5 36.50(15) . . . . ?
B4 C1 B1 B6 -3.4(2) . . . . ?
B4 C1 B1 B7 -65.92(18) . . . . ?
B4 C1 B2 B1 106.63(15) . . . . ?
B4 C1 B2 B3 -36.22(13) . . . . ?
B4 C1 B2 B7 66.78(17) . . . . ?
B4 C1 B2 B8 4.10(18) . . . . ?
B4 C1 B3 B2 142.75(14) . . . . ?
B4 C1 B3 B8 102.46(14) . . . . ?
B4 C1 B3 B9 39.74(13) . . . . ?
B4 C1 B5 B1 -142.68(14) . . . . ?
B4 C1 B5 B6 -102.75(14) . . . . ?
B4 C1 B5 B10 -40.11(13) . . . . ?
B4 B3 B8 B2 101.07(15) . . . . ?
B4 B3 B8 B7 63.93(16) . . . . ?
B4 B3 B8 B9 -37.28(13) . . . . ?
B4 B3 B8 B11 -0.45(17) . . . . ?
B4 B3 B9 B8 138.19(14) . . . . ?
B4 B3 B9 B10 37.79(13) . . . . ?
B4 B3 B9 B11 101.44(15) . . . . ?
B4 B5 B6 B1 -99.93(15) . . . . ?
B4 B5 B6 B7 -63.16(16) . . . . ?
B4 B5 B6 B10 37.90(12) . . . . ?
B4 B5 B6 B11 1.47(17) . . . . ?
B4 B5 B10 B6 -137.76(14) . . . . ?
B4 B5 B10 B9 -36.70(13) . . . . ?
B4 B5 B10 B11 -101.05(14) . . . . ?
B4 B9 B10 B5 37.06(13) . . . . ?
B4 B9 B10 B6 100.39(14) . . . . ?
B4 B9 B10 B11 139.32(13) . . . . ?
B4 B9 B11 O1 -156.73(14) . . . . ?
B4 B9 B11 B6 1.32(16) . . . . ?
B4 B9 B11 B7 62.93(16) . . . . ?
B4 B9 B11 B8 100.82(14) . . . . ?
B4 B9 B11 B10 -36.75(12) . . . . ?
B4 B10 B11 O1 141.32(17) . . . . ?
B4 B10 B11 B6 -100.35(14) . . . . ?
B4 B10 B11 B7 -62.98(16) . . . . ?
B4 B10 B11 B8 -1.01(17) . . . . ?
B4 B10 B11 B9 36.24(12) . . . . ?
B5 C1 B1 B2 -142.44(14) . . . . ?
B5 C1 B1 B6 -39.89(13) . . . . ?
B5 C1 B1 B7 -102.42(14) . . . . ?
B5 C1 B2 B1 36.71(13) . . . . ?
B5 C1 B2 B3 -106.14(15) . . . . ?
B5 C1 B2 B7 -3.15(18) . . . . ?
B5 C1 B2 B8 -65.82(17) . . . . ?
B5 C1 B3 B2 106.25(15) . . . . ?
B5 C1 B3 B4 -36.50(14) . . . . ?
B5 C1 B3 B8 65.95(17) . . . . ?
B5 C1 B3 B9 3.23(19) . . . . ?
B5 C1 B4 B3 142.55(14) . . . . ?
B5 C1 B4 B9 102.57(14) . . . . ?
B5 C1 B4 B10 39.86(13) . . . . ?
B5 B1 B2 C1 -33.43(12) . . . . ?
B5 B1 B2 B3 -0.76(18) . . . . ?
B5 B1 B2 B7 100.84(14) . . . . ?
B5 B1 B2 B8 62.76(17) . . . . ?
B5 B1 B6 B7 -138.76(14) . . . . ?
B5 B1 B6 B10 -37.41(13) . . . . ?
B5 B1 B6 B11 -100.95(14) . . . . ?
B5 B1 B7 B2 -101.41(15) . . . . ?
B5 B1 B7 B6 36.91(13) . . . . ?
B5 B1 B7 B8 -63.69(17) . . . . ?
B5 B1 B7 B11 -0.36(18) . . . . ?
B5 B4 B9 B3 100.93(14) . . . . ?
B5 B4 B9 B8 63.39(16) . . . . ?
B5 B4 B9 B10 -37.05(12) . . . . ?
B5 B4 B9 B11 -0.44(17) . . . . ?
B5 B4 B10 B6 37.68(13) . . . . ?
B5 B4 B10 B9 138.50(14) . . . . ?
B5 B4 B10 B11 101.63(14) . . . . ?
B5 B6 B7 B1 -36.90(12) . . . . ?
B5 B6 B7 B2 0.38(17) . . . . ?
B5 B6 B7 B8 63.70(16) . . . . ?
B5 B6 B7 B11 101.51(14) . . . . ?
B5 B6 B10 B4 -37.73(13) . . . . ?
B5 B6 B10 B9 -100.36(14) . . . . ?
B5 B6 B10 B11 -139.45(13) . . . . ?
B5 B6 B11 O1 153.38(16) . . . . ?
B5 B6 B11 B7 -100.88(14) . . . . ?
B5 B6 B11 B8 -63.74(16) . . . . ?
B5 B6 B11 B9 -1.70(16) . . . . ?
B5 B6 B11 B10 36.25(12) . . . . ?
B5 B10 B11 O1 -154.84(16) . . . . ?
B5 B10 B11 B6 -36.51(12) . . . . ?
B5 B10 B11 B7 0.86(17) . . . . ?
B5 B10 B11 B8 62.83(16) . . . . ?
B5 B10 B11 B9 100.08(14) . . . . ?
C6 N1 C2 C3 55.36(18) . . . . ?
C6 N1 C2 C7 170.54(14) . . . . ?
C6 N1 C2 C8 -68.96(18) . . . . ?
B6 B1 B2 C1 -96.90(14) . . . . ?
B6 B1 B2 B3 -64.22(17) . . . . ?
B6 B1 B2 B7 37.38(13) . . . . ?
B6 B1 B2 B8 -0.70(18) . . . . ?
B6 B1 B5 C1 134.23(14) . . . . ?
B6 B1 B5 B4 101.48(14) . . . . ?
B6 B1 B5 B10 37.92(13) . . . . ?
B6 B1 B7 B2 -138.31(14) . . . . ?
B6 B1 B7 B8 -100.60(14) . . . . ?
B6 B1 B7 B11 -37.27(12) . . . . ?
B6 B5 B10 B4 137.76(14) . . . . ?
B6 B5 B10 B9 101.06(14) . . . . ?
B6 B5 B10 B11 36.71(12) . . . . ?
B6 B7 B8 B2 -101.18(15) . . . . ?
B6 B7 B8 B3 -63.93(16) . . . . ?
B6 B7 B8 B9 -1.21(17) . . . . ?
B6 B7 B8 B11 37.85(12) . . . . ?
B6 B7 B11 O1 120.50(17) . . . . ?
B6 B7 B11 B8 -137.53(14) . . . . ?
B6 B7 B11 B9 -99.58(14) . . . . ?
B6 B7 B11 B10 -37.63(12) . . . . ?
B6 B10 B11 O1 -118.33(19) . . . . ?
B6 B10 B11 B7 37.37(12) . . . . ?
B6 B10 B11 B8 99.34(13) . . . . ?
B6 B10 B11 B9 136.60(13) . . . . ?
C7 C2 C3 C4 -169.15(16) . . . . ?
B7 B1 B2 C1 -134.27(13) . . . . ?
B7 B1 B2 B3 -101.60(14) . . . . ?
B7 B1 B2 B8 -38.08(13) . . . . ?
B7 B1 B5 C1 97.21(15) . . . . ?
B7 B1 B5 B4 64.46(16) . . . . ?
B7 B1 B5 B6 -37.02(13) . . . . ?
B7 B1 B5 B10 0.90(18) . . . . ?
B7 B1 B6 B5 138.76(14) . . . . ?
B7 B1 B6 B10 101.35(14) . . . . ?
B7 B1 B6 B11 37.81(13) . . . . ?
B7 B2 B3 C1 -96.03(15) . . . . ?
B7 B2 B3 B4 -63.07(18) . . . . ?
B7 B2 B3 B8 37.74(14) . . . . ?
B7 B2 B3 B9 0.2(2) . . . . ?
B7 B2 B8 B3 -138.13(14) . . . . ?
B7 B2 B8 B9 -101.29(14) . . . . ?
B7 B2 B8 B11 -37.24(13) . . . . ?
B7 B6 B10 B4 62.91(17) . . . . ?
B7 B6 B10 B5 100.63(14) . . . . ?
B7 B6 B10 B9 0.28(17) . . . . ?
B7 B6 B10 B11 -38.81(12) . . . . ?
B7 B6 B11 O1 -105.74(19) . . . . ?
B7 B6 B11 B8 37.15(12) . . . . ?
B7 B6 B11 B9 99.18(13) . . . . ?
B7 B6 B11 B10 137.14(13) . . . . ?
B7 B8 B9 B3 -100.01(15) . . . . ?
B7 B8 B9 B4 -62.42(16) . . . . ?
B7 B8 B9 B10 1.38(17) . . . . ?
B7 B8 B9 B11 39.22(12) . . . . ?
B7 B8 B11 O1 112.22(16) . . . . ?
B7 B8 B11 B6 -37.04(13) . . . . ?
B7 B8 B11 B9 -136.57(14) . . . . ?
B7 B8 B11 B10 -99.34(14) . . . . ?
C8 C2 C3 C4 73.0(2) . . . . ?
B8 B2 B3 C1 -133.77(14) . . . . ?
B8 B2 B3 B4 -100.82(14) . . . . ?
B8 B2 B3 B9 -37.56(14) . . . . ?
B8 B2 B7 B1 137.65(14) . . . . ?
B8 B2 B7 B6 100.26(14) . . . . ?
B8 B2 B7 B11 36.71(13) . . . . ?
B8 B3 B4 C1 -96.61(14) . . . . ?
B8 B3 B4 B5 -63.41(17) . . . . ?
B8 B3 B4 B9 37.61(12) . . . . ?
B8 B3 B4 B10 -0.19(18) . . . . ?
B8 B3 B9 B4 -138.19(14) . . . . ?
B8 B3 B9 B10 -100.40(14) . . . . ?
B8 B3 B9 B11 -36.75(13) . . . . ?
B8 B7 B11 O1 -101.97(17) . . . . ?
B8 B7 B11 B6 137.53(14) . . . . ?
B8 B7 B11 B9 37.95(13) . . . . ?
B8 B7 B11 B10 99.90(14) . . . . ?
B8 B9 B10 B4 -101.41(14) . . . . ?
B8 B9 B10 B5 -64.35(16) . . . . ?
B8 B9 B10 B6 -1.02(17) . . . . ?
B8 B9 B10 B11 37.91(12) . . . . ?
B8 B9 B11 O1 102.45(17) . . . . ?
B8 B9 B11 B6 -99.50(13) . . . . ?
B8 B9 B11 B7 -37.89(13) . . . . ?
B8 B9 B11 B10 -137.57(13) . . . . ?
B9 B3 B4 C1 -134.22(14) . . . . ?
B9 B3 B4 B5 -101.02(14) . . . . ?
B9 B3 B4 B10 -37.80(12) . . . . ?
B9 B3 B8 B2 138.34(14) . . . . ?
B9 B3 B8 B7 101.20(14) . . . . ?
B9 B3 B8 B11 36.83(12) . . . . ?
B9 B4 B5 C1 -96.75(14) . . . . ?
B9 B4 B5 B1 -64.12(16) . . . . ?
B9 B4 B5 B6 -0.63(17) . . . . ?
B9 B4 B5 B10 37.35(13) . . . . ?
B9 B4 B10 B5 -138.50(14) . . . . ?
B9 B4 B10 B6 -100.83(14) . . . . ?
B9 B4 B10 B11 -36.88(12) . . . . ?
B9 B8 B11 O1 -111.21(15) . . . . ?
B9 B8 B11 B6 99.53(14) . . . . ?
B9 B8 B11 B7 136.57(14) . . . . ?
B9 B8 B11 B10 37.23(12) . . . . ?
B9 B10 B11 O1 105.08(19) . . . . ?
B9 B10 B11 B6 -136.60(13) . . . . ?
B9 B10 B11 B7 -99.22(13) . . . . ?
B9 B10 B11 B8 -37.25(12) . . . . ?
B10 B4 B5 C1 -134.10(14) . . . . ?
B10 B4 B5 B1 -101.47(14) . . . . ?
B10 B4 B5 B6 -37.98(12) . . . . ?
B10 B4 B9 B3 137.98(13) . . . . ?
B10 B4 B9 B8 100.44(14) . . . . ?
B10 B4 B9 B11 36.61(12) . . . . ?
B10 B5 B6 B1 -137.83(14) . . . . ?
B10 B5 B6 B7 -101.06(14) . . . . ?
B10 B5 B6 B11 -36.43(12) . . . . ?
B10 B6 B7 B1 -100.03(14) . . . . ?
B10 B6 B7 B2 -62.74(16) . . . . ?
B10 B6 B7 B8 0.57(17) . . . . ?
B10 B6 B7 B11 38.38(12) . . . . ?
B10 B6 B11 O1 117.13(19) . . . . ?
B10 B6 B11 B7 -137.14(13) . . . . ?
B10 B6 B11 B8 -99.99(14) . . . . ?
B10 B6 B11 B9 -37.96(12) . . . . ?
B10 B9 B11 O1 -119.97(16) . . . . ?
B10 B9 B11 B6 38.07(12) . . . . ?
B10 B9 B11 B7 99.68(14) . . . . ?
B10 B9 B11 B8 137.57(13) . . . . ?
C11 O2 C4 C3 175.8(2) . . . . ?
C11 O2 C4 C5 -65.7(3) . . . . ?
B11 O1 N1 C2 119.01(15) . . . . ?
B11 O1 N1 C6 -117.51(15) . . . . ?
B11 B6 B7 B1 -138.41(13) . . . . ?
B11 B6 B7 B2 -101.13(14) . . . . ?
B11 B6 B7 B8 -37.81(12) . . . . ?
B11 B6 B10 B4 101.72(14) . . . . ?
B11 B6 B10 B5 139.45(13) . . . . ?
B11 B6 B10 B9 39.09(12) . . . . ?
B11 B7 B8 B2 -139.03(14) . . . . ?
B11 B7 B8 B3 -101.78(14) . . . . ?
B11 B7 B8 B9 -39.06(12) . . . . ?
B11 B8 B9 B3 -139.23(14) . . . . ?
B11 B8 B9 B4 -101.64(14) . . . . ?
B11 B8 B9 B10 -37.84(12) . . . . ?
B11 B9 B10 B4 -139.32(13) . . . . ?
B11 B9 B10 B5 -102.26(14) . . . . ?
B11 B9 B10 B6 -38.94(12) . . . . ?

_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_241017_or_ch3_tempo
_database_code_depnum_ccdc_archive 'CCDC 2407120'
loop_
_audit_author_name
_audit_author_address
'Haoran Li'
;Zhejiang University Department of Chemistry
China
;
_audit_update_record             
;
2024-12-03 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2024-10-18
_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         'C13 H34 B11 N2 O2, C8 H20 N'
_chemical_formula_sum            'C21 H54 B11 N3 O2'
_chemical_formula_weight         499.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   13.1967(5)
_cell_length_b                   22.4636(8)
_cell_length_c                   20.8837(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.836(2)
_cell_angle_gamma                90
_cell_volume                     6183.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9142
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.580
_cell_measurement_theta_min      3.382
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0677 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.8939.
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    1.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.13
_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  0.0425
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67077
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.633
_diffrn_reflns_theta_min         2.917
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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             0.24957869999999996
_diffrn_source_type              'Bruker Excillum Metaljet D2+'
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11519
_reflns_number_total             14162
_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         0.226
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         14162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.037
_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)+(0.0659P)²+1.4468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1305
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C17(H17A,H17B), C19(H19A,H19B), C27(H27A,H27B),
 C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C37(H37A,H37B),
  C39(H39A,H39B), C41(H41A,H41B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4C)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C),
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C40(H40A,H40B,
 H40C), C42(H42A,H42B,H42C)
2.e Boron cage BH refined with riding coordinates:
 C1(H1), B1(H1A), B2(H2D), B3(H3), B4(H4), B5(H5A), B7(H7), B8(H8), B9(H9),
 B10(H10), C14(H14), B12(H12), B13(H13), B14(H14A), B15(H15), B16(H16),
 B17(H17), B18(H18A), B19(H19), B20(H20)
;
_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 0.25956(6) 0.39030(3) 0.37466(4) 0.02373(17) Uani 1 1 d . . . . .
O2 O 0.16251(9) 0.45548(4) 0.67524(5) 0.0469(3) Uani 1 1 d . . . . .
N1 N 0.23230(7) 0.43794(4) 0.41838(4) 0.02151(19) Uani 1 1 d . . . . .
N2 N 0.20190(8) 0.52060(4) 0.59916(5) 0.0296(2) Uani 1 1 d . . . . .
H2 H 0.208468 0.558376 0.588990 0.036 Uiso 1 1 calc R U . . .
C1 C 0.12213(10) 0.40570(6) 0.19473(6) 0.0326(3) Uani 1 1 d . . . . .
H1 H 0.043204 0.411676 0.173448 0.039 Uiso 1 1 calc R U . . .
C2 C 0.46405(10) 0.37804(7) 0.28624(8) 0.0419(3) Uani 1 1 d . . . . .
H2A H 0.499451 0.349855 0.259347 0.063 Uiso 1 1 calc R U . . .
H2B H 0.460710 0.361764 0.329622 0.063 Uiso 1 1 calc R U . . .
H2C H 0.500891 0.415925 0.288040 0.063 Uiso 1 1 calc R U . . .
C3 C 0.15063(9) 0.41327(6) 0.45806(6) 0.0281(2) Uani 1 1 d . . . . .
C4 C 0.13015(9) 0.45959(6) 0.50978(6) 0.0294(3) Uani 1 1 d . . . . .
H4A H 0.102616 0.496084 0.488820 0.035 Uiso 1 1 calc R U . . .
H4B H 0.077848 0.443839 0.537657 0.035 Uiso 1 1 calc R U . . .
C5 C 0.22374(9) 0.47574(5) 0.55100(6) 0.0264(2) Uani 1 1 d . . . . .
H5 H 0.250958 0.439140 0.573022 0.032 Uiso 1 1 calc R U . . .
C6 C 0.30208(9) 0.49955(5) 0.50707(6) 0.0285(2) Uani 1 1 d . . . . .
H6A H 0.364617 0.509420 0.533045 0.034 Uiso 1 1 calc R U . . .
H6B H 0.276118 0.536830 0.487012 0.034 Uiso 1 1 calc R U . . .
C7 C 0.32886(8) 0.45590(5) 0.45410(6) 0.0273(2) Uani 1 1 d . . . . .
C8 C 0.05443(10) 0.40869(8) 0.41477(7) 0.0432(4) Uani 1 1 d . . . . .
H8A H 0.062929 0.377457 0.382707 0.065 Uiso 1 1 calc R U . . .
H8B H 0.041706 0.446845 0.393092 0.065 Uiso 1 1 calc R U . . .
H8C H -0.003156 0.398807 0.440685 0.065 Uiso 1 1 calc R U . . .
C9 C 0.17275(13) 0.35175(6) 0.48782(7) 0.0449(4) Uani 1 1 d . . . . .
H9A H 0.222863 0.355815 0.523769 0.067 Uiso 1 1 calc R U . . .
H9B H 0.199523 0.325303 0.455377 0.067 Uiso 1 1 calc R U . . .
H9C H 0.109949 0.334911 0.503266 0.067 Uiso 1 1 calc R U . . .
C10 C 0.39126(10) 0.49118(7) 0.40738(7) 0.0399(3) Uani 1 1 d . . . . .
H10A H 0.349017 0.522538 0.387251 0.060 Uiso 1 1 calc R U . . .
H10B H 0.414991 0.464396 0.374244 0.060 Uiso 1 1 calc R U . . .
H10C H 0.449774 0.509228 0.430693 0.060 Uiso 1 1 calc R U . . .
C11 C 0.39415(10) 0.40451(7) 0.48147(7) 0.0430(4) Uani 1 1 d . . . . .
H11A H 0.394674 0.372061 0.450124 0.065 Uiso 1 1 calc R U . . .
H11B H 0.365838 0.390065 0.521097 0.065 Uiso 1 1 calc R U . . .
H11C H 0.463644 0.418578 0.490671 0.065 Uiso 1 1 calc R U . . .
C12 C 0.17253(9) 0.50732(6) 0.65776(6) 0.0284(2) Uani 1 1 d . . . . .
C13 C 0.15471(11) 0.55941(6) 0.70115(6) 0.0362(3) Uani 1 1 d . . . . .
H13A H 0.200593 0.556682 0.739392 0.054 Uiso 1 1 calc R U . . .
H13B H 0.084262 0.558888 0.713938 0.054 Uiso 1 1 calc R U . . .
H13C H 0.167679 0.596559 0.678356 0.054 Uiso 1 1 calc R U . . .
B1 B 0.13646(10) 0.36623(6) 0.26366(6) 0.0261(3) Uani 1 1 d . . . . .
H1A H 0.072612 0.345401 0.289056 0.031 Uiso 1 1 calc R U . . .
B2 B 0.17549(12) 0.33697(7) 0.19010(7) 0.0317(3) Uani 1 1 d . . . . .
H2D H 0.137839 0.297005 0.167383 0.038 Uiso 1 1 calc R U . . .
B3 B 0.21710(13) 0.39680(7) 0.14341(7) 0.0368(3) Uani 1 1 d . . . . .
H3 H 0.206548 0.396394 0.089863 0.044 Uiso 1 1 calc R U . . .
B4 B 0.20492(13) 0.46340(7) 0.18828(7) 0.0350(3) Uani 1 1 d . . . . .
H4 H 0.186400 0.506897 0.164231 0.042 Uiso 1 1 calc R U . . .
B5 B 0.15478(10) 0.44467(6) 0.26333(6) 0.0271(3) Uani 1 1 d . . . . .
H5A H 0.103423 0.475561 0.288587 0.032 Uiso 1 1 calc R U . . .
B6 B 0.24451(9) 0.39870(5) 0.30708(6) 0.0222(2) Uani 1 1 d . . . . .
B7 B 0.25670(10) 0.33201(6) 0.26017(6) 0.0265(3) Uani 1 1 d . . . . .
H7 H 0.273724 0.288320 0.284205 0.032 Uiso 1 1 calc R U . . .
B8 B 0.30684(12) 0.35064(6) 0.18504(7) 0.0323(3) Uani 1 1 d . . . . .
H8 H 0.357048 0.319445 0.159284 0.039 Uiso 1 1 calc R U . . .
B9 B 0.32500(12) 0.42922(7) 0.18364(7) 0.0349(3) Uani 1 1 d . . . . .
H9 H 0.387185 0.450147 0.156793 0.042 Uiso 1 1 calc R U . . .
B10 B 0.28636(11) 0.45878(6) 0.25780(7) 0.0292(3) Uani 1 1 d . . . . .
H10 H 0.323106 0.499323 0.279847 0.035 Uiso 1 1 calc R U . . .
B11 B 0.35158(10) 0.38875(6) 0.25638(7) 0.0287(3) Uani 1 1 d . . . . .
O3 O 0.25227(6) 0.84132(3) 0.44928(4) 0.02328(17) Uani 1 1 d . . . . .
O4 O 0.28474(10) 1.13037(5) 0.36575(5) 0.0541(3) Uani 1 1 d . . . . .
N3 N 0.27534(7) 0.90129(4) 0.47278(5) 0.02286(19) Uani 1 1 d . . . . .
N4 N 0.29380(10) 1.08986(5) 0.46400(6) 0.0399(3) Uani 1 1 d . . . . .
H4C H 0.302948 1.097071 0.505303 0.048 Uiso 1 1 calc R U . . .
C14 C 0.40394(9) 0.71064(5) 0.55358(6) 0.0274(2) Uani 1 1 d . . . . .
H14 H 0.484156 0.700066 0.569634 0.033 Uiso 1 1 calc R U . . .
C15 C 0.05674(9) 0.75397(6) 0.48068(6) 0.0298(3) Uani 1 1 d . . . . .
H15A H 0.014140 0.762807 0.516613 0.045 Uiso 1 1 calc R U . . .
H15B H 0.030085 0.718862 0.457642 0.045 Uiso 1 1 calc R U . . .
H15C H 0.056388 0.788104 0.451444 0.045 Uiso 1 1 calc R U . . .
C16 C 0.35495(9) 0.92549(5) 0.43110(6) 0.0283(2) Uani 1 1 d . . . . .
C17 C 0.37109(10) 0.99141(5) 0.44887(6) 0.0320(3) Uani 1 1 d . . . . .
H17A H 0.400778 0.993833 0.493263 0.038 Uiso 1 1 calc R U . . .
H17B H 0.420611 1.008859 0.420116 0.038 Uiso 1 1 calc R U . . .
C18 C 0.27459(10) 1.02820(5) 0.44419(6) 0.0325(3) Uani 1 1 d . . . . .
H18 H 0.246144 1.027700 0.398908 0.039 Uiso 1 1 calc R U . . .
C19 C 0.19925(10) 0.99977(5) 0.48719(6) 0.0320(3) Uani 1 1 d . . . . .
H19A H 0.135030 1.022577 0.483593 0.038 Uiso 1 1 calc R U . . .
H19B H 0.226077 1.002612 0.532200 0.038 Uiso 1 1 calc R U . . .
C20 C 0.17633(9) 0.93421(5) 0.47154(6) 0.0271(2) Uani 1 1 d . . . . .
C21 C 0.33293(12) 0.91820(6) 0.35841(6) 0.0383(3) Uani 1 1 d . . . . .
H21A H 0.304196 0.878636 0.349628 0.057 Uiso 1 1 calc R U . . .
H21B H 0.396149 0.922603 0.336146 0.057 Uiso 1 1 calc R U . . .
H21C H 0.284429 0.948719 0.343202 0.057 Uiso 1 1 calc R U . . .
C22 C 0.45385(10) 0.89290(6) 0.44901(7) 0.0371(3) Uani 1 1 d . . . . .
H22A H 0.467262 0.894702 0.495547 0.056 Uiso 1 1 calc R U . . .
H22B H 0.509773 0.911848 0.427505 0.056 Uiso 1 1 calc R U . . .
H22C H 0.447994 0.851214 0.435479 0.056 Uiso 1 1 calc R U . . .
C23 C 0.11027(10) 0.92856(6) 0.40902(7) 0.0366(3) Uani 1 1 d . . . . .
H23A H 0.139999 0.952352 0.375376 0.055 Uiso 1 1 calc R U . . .
H23B H 0.041664 0.943018 0.416115 0.055 Uiso 1 1 calc R U . . .
H23C H 0.107086 0.886731 0.395761 0.055 Uiso 1 1 calc R U . . .
C24 C 0.11574(10) 0.91047(6) 0.52643(7) 0.0341(3) Uani 1 1 d . . . . .
H24A H 0.097206 0.868863 0.517977 0.051 Uiso 1 1 calc R U . . .
H24B H 0.054041 0.934293 0.529921 0.051 Uiso 1 1 calc R U . . .
H24C H 0.157048 0.913022 0.566640 0.051 Uiso 1 1 calc R U . . .
C25 C 0.29842(10) 1.13601(6) 0.42379(7) 0.0348(3) Uani 1 1 d . . . . .
C26 C 0.32093(13) 1.19551(6) 0.45490(9) 0.0510(4) Uani 1 1 d . . . . .
H26A H 0.390782 1.195737 0.473155 0.077 Uiso 1 1 calc R U . . .
H26B H 0.273914 1.202332 0.489033 0.077 Uiso 1 1 calc R U . . .
H26C H 0.312708 1.227109 0.422700 0.077 Uiso 1 1 calc R U . . .
B12 B 0.32267(11) 0.73108(6) 0.61064(6) 0.0273(3) Uani 1 1 d . . . . .
H12 H 0.343557 0.734866 0.663115 0.033 Uiso 1 1 calc R U . . .
B13 B 0.31305(11) 0.66095(6) 0.57199(7) 0.0293(3) Uani 1 1 d . . . . .
H13 H 0.327758 0.618473 0.598952 0.035 Uiso 1 1 calc R U . . .
B14 B 0.34973(10) 0.66976(6) 0.49207(7) 0.0275(3) Uani 1 1 d . . . . .
H14A H 0.387777 0.633029 0.466091 0.033 Uiso 1 1 calc R U . . .
B15 B 0.38449(10) 0.74519(6) 0.48213(6) 0.0244(3) Uani 1 1 d . . . . .
H15 H 0.446290 0.757801 0.449843 0.029 Uiso 1 1 calc R U . . .
B16 B 0.36706(10) 0.78388(6) 0.55489(6) 0.0238(3) Uani 1 1 d . . . . .
H16 H 0.416931 0.822108 0.570388 0.029 Uiso 1 1 calc R U . . .
B17 B 0.23589(10) 0.78055(6) 0.57147(6) 0.0241(3) Uani 1 1 d . . . . .
H17 H 0.197968 0.816916 0.598091 0.029 Uiso 1 1 calc R U . . .
B18 B 0.20271(10) 0.70442(6) 0.58185(6) 0.0271(3) Uani 1 1 d . . . . .
H18A H 0.143019 0.690530 0.615110 0.032 Uiso 1 1 calc R U . . .
B19 B 0.21963(10) 0.66679(6) 0.50832(6) 0.0260(3) Uani 1 1 d . . . . .
H19 H 0.170868 0.628082 0.492816 0.031 Uiso 1 1 calc R U . . .
B20 B 0.26421(10) 0.71969(6) 0.45260(6) 0.0235(2) Uani 1 1 d . . . . .
H20 H 0.245095 0.716060 0.399891 0.028 Uiso 1 1 calc R U . . .
B21 B 0.27353(9) 0.79173(6) 0.49055(6) 0.0213(2) Uani 1 1 d . . . . .
B22 B 0.17028(10) 0.74114(6) 0.50732(6) 0.0234(2) Uani 1 1 d . . . . .
N5 N 0.47612(8) 0.35704(5) 0.72659(5) 0.0293(2) Uani 1 1 d . . . . .
C27 C 0.54633(11) 0.32866(7) 0.68007(6) 0.0382(3) Uani 1 1 d . . . . .
H27A H 0.514187 0.331552 0.636332 0.046 Uiso 1 1 calc R U . . .
H27B H 0.610030 0.351972 0.680592 0.046 Uiso 1 1 calc R U . . .
C28 C 0.57284(12) 0.26408(7) 0.69335(7) 0.0449(3) Uani 1 1 d . . . . .
H28A H 0.620803 0.250244 0.662223 0.067 Uiso 1 1 calc R U . . .
H28B H 0.511059 0.239867 0.689617 0.067 Uiso 1 1 calc R U . . .
H28C H 0.603813 0.260351 0.736786 0.067 Uiso 1 1 calc R U . . .
C29 C 0.37674(9) 0.32274(6) 0.72817(6) 0.0316(3) Uani 1 1 d . . . . .
H29A H 0.392253 0.281229 0.741228 0.038 Uiso 1 1 calc R U . . .
H29B H 0.335401 0.340533 0.761521 0.038 Uiso 1 1 calc R U . . .
C30 C 0.31375(12) 0.32139(7) 0.66576(7) 0.0427(3) Uani 1 1 d . . . . .
H30A H 0.355749 0.307697 0.631261 0.064 Uiso 1 1 calc R U . . .
H30B H 0.288211 0.361466 0.655800 0.064 Uiso 1 1 calc R U . . .
H30C H 0.256425 0.294126 0.669742 0.064 Uiso 1 1 calc R U . . .
C31 C 0.45854(11) 0.42070(6) 0.70427(7) 0.0395(3) Uani 1 1 d . . . . .
H31A H 0.525317 0.440008 0.700061 0.047 Uiso 1 1 calc R U . . .
H31B H 0.423943 0.419800 0.661123 0.047 Uiso 1 1 calc R U . . .
C32 C 0.39687(14) 0.45842(7) 0.74731(9) 0.0550(4) Uani 1 1 d . . . . .
H32A H 0.385151 0.497567 0.727589 0.082 Uiso 1 1 calc R U . . .
H32B H 0.433679 0.463285 0.788893 0.082 Uiso 1 1 calc R U . . .
H32C H 0.331578 0.439001 0.753491 0.082 Uiso 1 1 calc R U . . .
C33 C 0.52233(10) 0.35565(6) 0.79476(6) 0.0319(3) Uani 1 1 d . . . . .
H33A H 0.472923 0.373018 0.823644 0.038 Uiso 1 1 calc R U . . .
H33B H 0.532897 0.313574 0.807535 0.038 Uiso 1 1 calc R U . . .
C34 C 0.62198(12) 0.38840(7) 0.80500(8) 0.0475(4) Uani 1 1 d . . . . .
H34A H 0.672070 0.371370 0.777120 0.071 Uiso 1 1 calc R U . . .
H34B H 0.646400 0.384430 0.849886 0.071 Uiso 1 1 calc R U . . .
H34C H 0.612038 0.430609 0.794640 0.071 Uiso 1 1 calc R U . . .
N6 N 0.02453(7) 0.66932(4) 0.24287(5) 0.0268(2) Uani 1 1 d . . . . .
C35 C -0.00305(11) 0.64954(6) 0.30932(6) 0.0375(3) Uani 1 1 d . . . . .
H35A H -0.018648 0.685411 0.334548 0.045 Uiso 1 1 calc R U . . .
H35B H -0.065807 0.625427 0.304982 0.045 Uiso 1 1 calc R U . . .
C36 C 0.07632(15) 0.61389(7) 0.34680(8) 0.0570(5) Uani 1 1 d . . . . .
H36A H 0.052635 0.605295 0.389567 0.085 Uiso 1 1 calc R U . . .
H36B H 0.139555 0.636758 0.350843 0.085 Uiso 1 1 calc R U . . .
H36C H 0.088398 0.576432 0.324361 0.085 Uiso 1 1 calc R U . . .
C37 C 0.05039(10) 0.61643(6) 0.20157(7) 0.0350(3) Uani 1 1 d . . . . .
H37A H 0.072717 0.631475 0.159993 0.042 Uiso 1 1 calc R U . . .
H37B H 0.108455 0.595056 0.222767 0.042 Uiso 1 1 calc R U . . .
C38 C -0.03474(11) 0.57257(6) 0.18858(7) 0.0391(3) Uani 1 1 d . . . . .
H38A H -0.058893 0.557991 0.229347 0.059 Uiso 1 1 calc R U . . .
H38B H -0.010027 0.538992 0.163768 0.059 Uiso 1 1 calc R U . . .
H38C H -0.090591 0.592220 0.164197 0.059 Uiso 1 1 calc R U . . .
C39 C -0.06746(9) 0.70223(6) 0.21424(6) 0.0324(3) Uani 1 1 d . . . . .
H39A H -0.127088 0.675587 0.215444 0.039 Uiso 1 1 calc R U . . .
H39B H -0.080623 0.737052 0.241676 0.039 Uiso 1 1 calc R U . . .
C40 C -0.05845(13) 0.72363(7) 0.14638(7) 0.0482(4) Uani 1 1 d . . . . .
H40A H 0.001488 0.749161 0.144130 0.072 Uiso 1 1 calc R U . . .
H40B H -0.119265 0.746323 0.132962 0.072 Uiso 1 1 calc R U . . .
H40C H -0.051696 0.689321 0.117924 0.072 Uiso 1 1 calc R U . . .
C41 C 0.11782(10) 0.70914(6) 0.24631(7) 0.0344(3) Uani 1 1 d . . . . .
H41A H 0.175488 0.685874 0.265336 0.041 Uiso 1 1 calc R U . . .
H41B H 0.134511 0.719627 0.202012 0.041 Uiso 1 1 calc R U . . .
C42 C 0.10927(11) 0.76602(6) 0.28410(7) 0.0392(3) Uani 1 1 d . . . . .
H42A H 0.094204 0.756506 0.328428 0.059 Uiso 1 1 calc R U . . .
H42B H 0.054575 0.790580 0.264712 0.059 Uiso 1 1 calc R U . . .
H42C H 0.173470 0.787907 0.283698 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N1 1.4632(11) . ?
O1 B6 1.4278(15) . ?
O2 C12 1.2294(15) . ?
N1 C3 1.4980(14) . ?
N1 C7 1.4998(14) . ?
N2 H2 0.8800 . ?
N2 C5 1.4626(15) . ?
N2 C12 1.3355(16) . ?
C1 H1 1.1200 . ?
C1 B1 1.6933(18) . ?
C1 B2 1.702(2) . ?
C1 B3 1.701(2) . ?
C1 B4 1.705(2) . ?
C1 B5 1.7157(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 B11 1.5994(19) . ?
C3 C4 1.5333(17) . ?
C3 C8 1.5252(17) . ?
C3 C9 1.5373(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5143(16) . ?
C5 H5 1.0000 . ?
C5 C6 1.5134(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5325(16) . ?
C7 C10 1.5289(18) . ?
C7 C11 1.5339(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.5056(18) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
B1 H1A 1.1200 . ?
B1 B2 1.771(2) . ?
B1 B5 1.7786(19) . ?
B1 B6 1.8054(18) . ?
B1 B7 1.7680(19) . ?
B2 H2D 1.1200 . ?
B2 B3 1.764(2) . ?
B2 B7 1.774(2) . ?
B2 B8 1.769(2) . ?
B3 H3 1.1200 . ?
B3 B4 1.777(2) . ?
B3 B8 1.770(2) . ?
B3 B9 1.774(2) . ?
B4 H4 1.1200 . ?
B4 B5 1.782(2) . ?
B4 B9 1.768(2) . ?
B4 B10 1.766(2) . ?
B5 H5A 1.1200 . ?
B5 B6 1.7879(18) . ?
B5 B10 1.774(2) . ?
B6 B7 1.8017(18) . ?
B6 B10 1.8005(19) . ?
B6 B11 1.8210(18) . ?
B7 H7 1.1200 . ?
B7 B8 1.782(2) . ?
B7 B11 1.7913(19) . ?
B8 H8 1.1200 . ?
B8 B9 1.782(2) . ?
B8 B11 1.793(2) . ?
B9 H9 1.1200 . ?
B9 B10 1.783(2) . ?
B9 B11 1.790(2) . ?
B10 H10 1.1200 . ?
B10 B11 1.7941(19) . ?
O3 N3 1.4606(12) . ?
O3 B21 1.4279(14) . ?
O4 C25 1.2231(18) . ?
N3 C16 1.4992(15) . ?
N3 C20 1.5004(15) . ?
N4 H4C 0.8800 . ?
N4 C18 1.4643(15) . ?
N4 C25 1.3375(17) . ?
C14 H14 1.1200 . ?
C14 B12 1.7051(19) . ?
C14 B13 1.6964(19) . ?
C14 B14 1.7070(18) . ?
C14 B15 1.6902(18) . ?
C14 B16 1.7163(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 B22 1.5985(17) . ?
C16 C17 1.5387(17) . ?
C16 C21 1.5402(17) . ?
C16 C22 1.5269(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5172(18) . ?
C18 H18 1.0000 . ?
C18 C19 1.5137(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5353(16) . ?
C20 C23 1.5388(17) . ?
C20 C24 1.5259(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.5092(19) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
B12 H12 1.1200 . ?
B12 B13 1.7718(19) . ?
B12 B16 1.7812(19) . ?
B12 B17 1.7671(19) . ?
B12 B18 1.7698(19) . ?
B13 H13 1.1200 . ?
B13 B14 1.772(2) . ?
B13 B18 1.774(2) . ?
B13 B19 1.7730(19) . ?
B14 H14A 1.1200 . ?
B14 B15 1.7702(19) . ?
B14 B19 1.7678(19) . ?
B14 B20 1.7661(18) . ?
B15 H15 1.1200 . ?
B15 B16 1.7753(18) . ?
B15 B20 1.7695(18) . ?
B15 B21 1.8149(18) . ?
B16 H16 1.1200 . ?
B16 B17 1.7835(19) . ?
B16 B21 1.7876(17) . ?
B17 H17 1.1200 . ?
B17 B18 1.7814(19) . ?
B17 B21 1.8023(18) . ?
B17 B22 1.7926(18) . ?
B18 H18A 1.1200 . ?
B18 B19 1.7766(19) . ?
B18 B22 1.7946(18) . ?
B19 H19 1.1200 . ?
B19 B20 1.7831(19) . ?
B19 B22 1.7924(18) . ?
B20 H20 1.1200 . ?
B20 B21 1.8035(18) . ?
B20 B22 1.7930(18) . ?
B21 B22 1.8214(18) . ?
N5 C27 1.5158(17) . ?
N5 C29 1.5228(15) . ?
N5 C31 1.5183(16) . ?
N5 C33 1.5213(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.515(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.5112(19) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.503(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.5128(19) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N6 C35 1.5184(16) . ?
N6 C37 1.5169(15) . ?
N6 C39 1.5186(16) . ?
N6 C41 1.5206(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.507(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.5089(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.507(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.5090(19) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
B6 O1 N1 119.58(8) . . ?
O1 N1 C3 106.29(8) . . ?
O1 N1 C7 106.14(8) . . ?
C3 N1 C7 116.18(9) . . ?
C5 N2 H2 118.2 . . ?
C12 N2 H2 118.2 . . ?
C12 N2 C5 123.51(10) . . ?
B1 C1 H1 117.6 . . ?
B1 C1 B2 62.88(8) . . ?
B1 C1 B3 114.80(10) . . ?
B1 C1 B4 114.84(10) . . ?
B1 C1 B5 62.89(8) . . ?
B2 C1 H1 117.7 . . ?
B2 C1 B4 114.63(10) . . ?
B2 C1 B5 115.02(9) . . ?
B3 C1 H1 117.6 . . ?
B3 C1 B2 62.46(9) . . ?
B3 C1 B4 62.90(9) . . ?
B3 C1 B5 115.07(11) . . ?
B4 C1 H1 117.7 . . ?
B4 C1 B5 62.77(8) . . ?
B5 C1 H1 117.4 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
B11 C2 H2A 109.5 . . ?
B11 C2 H2B 109.5 . . ?
B11 C2 H2C 109.5 . . ?
N1 C3 C4 107.18(9) . . ?
N1 C3 C8 107.31(10) . . ?
N1 C3 C9 115.39(11) . . ?
C4 C3 C9 111.22(11) . . ?
C8 C3 C4 107.03(10) . . ?
C8 C3 C9 108.34(11) . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 C3 113.31(10) . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
N2 C5 C4 111.91(10) . . ?
N2 C5 H5 109.2 . . ?
N2 C5 C6 109.70(9) . . ?
C4 C5 H5 109.2 . . ?
C6 C5 C4 107.61(10) . . ?
C6 C5 H5 109.2 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C5 C6 C7 113.60(10) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
N1 C7 C6 108.09(9) . . ?
N1 C7 C10 107.05(10) . . ?
N1 C7 C11 115.51(10) . . ?
C6 C7 C11 110.97(10) . . ?
C10 C7 C6 106.25(10) . . ?
C10 C7 C11 108.52(11) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 N2 121.61(12) . . ?
O2 C12 C13 122.35(12) . . ?
N2 C12 C13 116.03(11) . . ?
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 . . ?
C1 B1 H1A 124.5 . . ?
C1 B1 B2 58.79(8) . . ?
C1 B1 B5 59.17(8) . . ?
C1 B1 B6 105.53(9) . . ?
C1 B1 B7 104.79(10) . . ?
B2 B1 H1A 120.9 . . ?
B2 B1 B5 108.60(10) . . ?
B2 B1 B6 109.23(10) . . ?
B5 B1 H1A 121.4 . . ?
B5 B1 B6 59.84(7) . . ?
B6 B1 H1A 121.7 . . ?
B7 B1 H1A 122.4 . . ?
B7 B1 B2 60.17(8) . . ?
B7 B1 B5 107.95(9) . . ?
B7 B1 B6 60.54(7) . . ?
C1 B2 B1 58.33(8) . . ?
C1 B2 H2D 125.1 . . ?
C1 B2 B3 58.74(8) . . ?
C1 B2 B7 104.18(9) . . ?
C1 B2 B8 104.80(10) . . ?
B1 B2 H2D 121.5 . . ?
B1 B2 B7 59.84(8) . . ?
B3 B2 B1 107.97(10) . . ?
B3 B2 H2D 121.4 . . ?
B3 B2 B7 108.17(11) . . ?
B3 B2 B8 60.13(9) . . ?
B7 B2 H2D 122.4 . . ?
B8 B2 B1 108.38(10) . . ?
B8 B2 H2D 122.0 . . ?
B8 B2 B7 60.42(8) . . ?
C1 B3 B2 58.80(8) . . ?
C1 B3 H3 124.8 . . ?
C1 B3 B4 58.67(8) . . ?
C1 B3 B8 104.80(10) . . ?
C1 B3 B9 104.63(10) . . ?
B2 B3 H3 121.3 . . ?
B2 B3 B4 108.14(10) . . ?
B2 B3 B8 60.06(8) . . ?
B2 B3 B9 108.39(11) . . ?
B4 B3 H3 121.6 . . ?
B8 B3 H3 122.2 . . ?
B8 B3 B4 108.07(11) . . ?
B8 B3 B9 60.38(9) . . ?
B9 B3 H3 122.3 . . ?
B9 B3 B4 59.73(9) . . ?
C1 B4 B3 58.44(9) . . ?
C1 B4 H4 124.9 . . ?
C1 B4 B5 58.91(8) . . ?
C1 B4 B9 104.70(10) . . ?
C1 B4 B10 104.87(10) . . ?
B3 B4 H4 121.4 . . ?
B3 B4 B5 108.20(10) . . ?
B5 B4 H4 121.2 . . ?
B9 B4 B3 60.04(9) . . ?
B9 B4 H4 122.0 . . ?
B9 B4 B5 108.57(10) . . ?
B10 B4 B3 108.47(10) . . ?
B10 B4 H4 122.0 . . ?
B10 B4 B5 60.02(8) . . ?
B10 B4 B9 60.58(9) . . ?
C1 B5 B1 57.94(7) . . ?
C1 B5 B4 58.32(8) . . ?
C1 B5 H5A 125.2 . . ?
C1 B5 B6 105.35(9) . . ?
C1 B5 B10 104.06(10) . . ?
B1 B5 B4 107.09(10) . . ?
B1 B5 H5A 121.8 . . ?
B1 B5 B6 60.82(7) . . ?
B4 B5 H5A 121.9 . . ?
B4 B5 B6 108.70(10) . . ?
B6 B5 H5A 121.2 . . ?
B10 B5 B1 108.11(9) . . ?
B10 B5 B4 59.56(8) . . ?
B10 B5 H5A 122.5 . . ?
B10 B5 B6 60.72(7) . . ?
O1 B6 B1 120.72(10) . . ?
O1 B6 B5 129.61(10) . . ?
O1 B6 B7 114.57(9) . . ?
O1 B6 B10 129.22(10) . . ?
O1 B6 B11 118.98(9) . . ?
B1 B6 B11 105.94(9) . . ?
B5 B6 B1 59.34(7) . . ?
B5 B6 B7 106.09(9) . . ?
B5 B6 B10 59.27(8) . . ?
B5 B6 B11 106.68(9) . . ?
B7 B6 B1 58.70(7) . . ?
B7 B6 B11 59.27(7) . . ?
B10 B6 B1 105.83(9) . . ?
B10 B6 B7 105.92(9) . . ?
B10 B6 B11 59.39(7) . . ?
B1 B7 B2 59.99(8) . . ?
B1 B7 B6 60.76(7) . . ?
B1 B7 H7 121.5 . . ?
B1 B7 B8 107.89(10) . . ?
B1 B7 B11 108.85(9) . . ?
B2 B7 B6 109.25(9) . . ?
B2 B7 H7 121.6 . . ?
B2 B7 B8 59.64(8) . . ?
B2 B7 B11 108.30(10) . . ?
B6 B7 H7 120.4 . . ?
B8 B7 B6 109.30(9) . . ?
B8 B7 H7 121.7 . . ?
B8 B7 B11 60.22(8) . . ?
B11 B7 B6 60.90(7) . . ?
B11 B7 H7 121.2 . . ?
B2 B8 B3 59.81(9) . . ?
B2 B8 B7 59.94(8) . . ?
B2 B8 H8 121.7 . . ?
B2 B8 B9 107.82(10) . . ?
B2 B8 B11 108.46(10) . . ?
B3 B8 B7 107.55(10) . . ?
B3 B8 H8 121.9 . . ?
B3 B8 B9 59.91(9) . . ?
B3 B8 B11 108.25(10) . . ?
B7 B8 H8 122.0 . . ?
B7 B8 B11 60.13(8) . . ?
B9 B8 B7 107.64(10) . . ?
B9 B8 H8 121.9 . . ?
B9 B8 B11 60.09(8) . . ?
B11 B8 H8 121.3 . . ?
B3 B9 B8 59.70(9) . . ?
B3 B9 H9 121.7 . . ?
B3 B9 B10 107.88(11) . . ?
B3 B9 B11 108.22(10) . . ?
B4 B9 B3 60.23(9) . . ?
B4 B9 B8 107.92(11) . . ?
B4 B9 H9 121.7 . . ?
B4 B9 B10 59.66(8) . . ?
B4 B9 B11 108.22(10) . . ?
B8 B9 H9 121.8 . . ?
B8 B9 B10 108.08(10) . . ?
B8 B9 B11 60.26(8) . . ?
B10 B9 H9 121.8 . . ?
B10 B9 B11 60.29(8) . . ?
B11 B9 H9 121.4 . . ?
B4 B10 B5 60.42(8) . . ?
B4 B10 B6 108.82(10) . . ?
B4 B10 B9 59.76(9) . . ?
B4 B10 H10 121.6 . . ?
B4 B10 B11 108.11(10) . . ?
B5 B10 B6 60.01(7) . . ?
B5 B10 B9 108.23(10) . . ?
B5 B10 H10 121.6 . . ?
B5 B10 B11 108.44(9) . . ?
B6 B10 H10 120.9 . . ?
B9 B10 B6 109.05(9) . . ?
B9 B10 H10 121.6 . . ?
B9 B10 B11 60.06(8) . . ?
B11 B10 B6 60.87(7) . . ?
B11 B10 H10 121.4 . . ?
C2 B11 B6 121.57(11) . . ?
C2 B11 B7 120.85(11) . . ?
C2 B11 B8 120.88(11) . . ?
C2 B11 B9 123.12(11) . . ?
C2 B11 B10 124.21(11) . . ?
B7 B11 B6 59.83(7) . . ?
B7 B11 B8 59.65(8) . . ?
B7 B11 B10 106.63(9) . . ?
B8 B11 B6 107.98(10) . . ?
B8 B11 B10 107.10(10) . . ?
B9 B11 B6 107.82(9) . . ?
B9 B11 B7 106.91(10) . . ?
B9 B11 B8 59.65(8) . . ?
B9 B11 B10 59.65(8) . . ?
B10 B11 B6 59.74(7) . . ?
B21 O3 N3 119.03(8) . . ?
O3 N3 C16 106.25(8) . . ?
O3 N3 C20 106.37(8) . . ?
C16 N3 C20 116.48(9) . . ?
C18 N4 H4C 117.7 . . ?
C25 N4 H4C 117.7 . . ?
C25 N4 C18 124.64(12) . . ?
B12 C14 H14 117.8 . . ?
B12 C14 B14 114.59(9) . . ?
B12 C14 B16 62.74(8) . . ?
B13 C14 H14 117.5 . . ?
B13 C14 B12 62.78(8) . . ?
B13 C14 B14 62.74(8) . . ?
B13 C14 B16 115.01(9) . . ?
B14 C14 H14 117.8 . . ?
B14 C14 B16 114.77(9) . . ?
B15 C14 H14 117.5 . . ?
B15 C14 B12 114.83(9) . . ?
B15 C14 B13 115.09(9) . . ?
B15 C14 B14 62.81(8) . . ?
B15 C14 B16 62.81(7) . . ?
B16 C14 H14 117.6 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
B22 C15 H15A 109.5 . . ?
B22 C15 H15B 109.5 . . ?
B22 C15 H15C 109.5 . . ?
N3 C16 C17 107.56(10) . . ?
N3 C16 C21 115.48(10) . . ?
N3 C16 C22 107.39(9) . . ?
C17 C16 C21 110.93(10) . . ?
C22 C16 C17 107.22(10) . . ?
C22 C16 C21 107.92(11) . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 C16 113.76(10) . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
N4 C18 C17 111.35(11) . . ?
N4 C18 H18 109.2 . . ?
N4 C18 C19 109.94(11) . . ?
C17 C18 H18 109.2 . . ?
C19 C18 C17 107.81(10) . . ?
C19 C18 H18 109.2 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C18 C19 C20 113.99(11) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
N3 C20 C19 107.87(9) . . ?
N3 C20 C23 115.49(10) . . ?
N3 C20 C24 107.64(9) . . ?
C19 C20 C23 110.91(10) . . ?
C24 C20 C19 106.27(10) . . ?
C24 C20 C23 108.22(11) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 N4 122.20(12) . . ?
O4 C25 C26 122.31(13) . . ?
N4 C25 C26 115.49(13) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 B12 H12 124.9 . . ?
C14 B12 B13 58.37(8) . . ?
C14 B12 B16 58.94(7) . . ?
C14 B12 B17 105.16(9) . . ?
C14 B12 B18 104.74(9) . . ?
B13 B12 H12 121.5 . . ?
B13 B12 B16 108.23(9) . . ?
B16 B12 H12 121.1 . . ?
B17 B12 H12 121.9 . . ?
B17 B12 B13 108.55(9) . . ?
B17 B12 B16 60.35(7) . . ?
B17 B12 B18 60.48(7) . . ?
B18 B12 H12 122.1 . . ?
B18 B12 B13 60.10(8) . . ?
B18 B12 B16 108.72(9) . . ?
C14 B13 B12 58.85(8) . . ?
C14 B13 H13 124.6 . . ?
C14 B13 B14 58.92(8) . . ?
C14 B13 B18 104.94(9) . . ?
C14 B13 B19 104.74(9) . . ?
B12 B13 H13 121.5 . . ?
B12 B13 B18 59.89(8) . . ?
B12 B13 B19 107.90(9) . . ?
B14 B13 B12 108.24(10) . . ?
B14 B13 H13 121.3 . . ?
B14 B13 B18 108.18(9) . . ?
B14 B13 B19 59.83(8) . . ?
B18 B13 H13 122.2 . . ?
B19 B13 H13 122.5 . . ?
B19 B13 B18 60.12(8) . . ?
C14 B14 B13 58.34(8) . . ?
C14 B14 H14A 125.4 . . ?
C14 B14 B15 58.13(7) . . ?
C14 B14 B19 104.52(9) . . ?
C14 B14 B20 104.12(9) . . ?
B13 B14 H14A 121.6 . . ?
B15 B14 B13 107.57(9) . . ?
B15 B14 H14A 121.6 . . ?
B19 B14 B13 60.12(8) . . ?
B19 B14 H14A 121.9 . . ?
B19 B14 B15 108.57(9) . . ?
B20 B14 B13 108.21(10) . . ?
B20 B14 H14A 122.2 . . ?
B20 B14 B15 60.05(7) . . ?
B20 B14 B19 60.61(7) . . ?
C14 B15 B14 59.06(7) . . ?
C14 B15 H15 124.4 . . ?
C14 B15 B16 59.31(7) . . ?
C14 B15 B20 104.68(9) . . ?
C14 B15 B21 105.48(9) . . ?
B14 B15 H15 120.9 . . ?
B14 B15 B16 108.84(9) . . ?
B14 B15 B21 108.96(9) . . ?
B16 B15 H15 121.4 . . ?
B16 B15 B21 59.71(7) . . ?
B20 B15 B14 59.86(7) . . ?
B20 B15 H15 122.6 . . ?
B20 B15 B16 107.74(9) . . ?
B20 B15 B21 60.40(7) . . ?
B21 B15 H15 121.8 . . ?
C14 B16 B12 58.32(7) . . ?
C14 B16 B15 57.87(7) . . ?
C14 B16 H16 125.2 . . ?
C14 B16 B17 103.98(9) . . ?
C14 B16 B21 105.57(9) . . ?
B12 B16 H16 121.9 . . ?
B12 B16 B17 59.44(7) . . ?
B12 B16 B21 108.65(9) . . ?
B15 B16 B12 107.11(9) . . ?
B15 B16 H16 121.6 . . ?
B15 B16 B17 108.29(9) . . ?
B15 B16 B21 61.24(7) . . ?
B17 B16 H16 122.6 . . ?
B17 B16 B21 60.62(7) . . ?
B21 B16 H16 121.0 . . ?
B12 B17 B16 60.22(7) . . ?
B12 B17 H17 121.6 . . ?
B12 B17 B18 59.83(7) . . ?
B12 B17 B21 108.62(9) . . ?
B12 B17 B22 108.26(9) . . ?
B16 B17 H17 121.8 . . ?
B16 B17 B21 59.80(7) . . ?
B16 B17 B22 108.25(9) . . ?
B18 B17 B16 108.10(9) . . ?
B18 B17 H17 121.4 . . ?
B18 B17 B21 109.19(9) . . ?
B18 B17 B22 60.28(7) . . ?
B21 B17 H17 121.0 . . ?
B22 B17 H17 121.3 . . ?
B22 B17 B21 60.88(7) . . ?
B12 B18 B13 60.00(8) . . ?
B12 B18 B17 59.68(7) . . ?
B12 B18 H18A 121.9 . . ?
B12 B18 B19 107.82(10) . . ?
B12 B18 B22 108.05(9) . . ?
B13 B18 B17 107.83(9) . . ?
B13 B18 H18A 121.7 . . ?
B13 B18 B19 59.92(8) . . ?
B13 B18 B22 108.32(9) . . ?
B17 B18 H18A 121.8 . . ?
B17 B18 B22 60.17(7) . . ?
B19 B18 B17 108.02(9) . . ?
B19 B18 H18A 121.7 . . ?
B19 B18 B22 60.25(7) . . ?
B22 B18 H18A 121.4 . . ?
B13 B19 B18 59.96(8) . . ?
B13 B19 H19 121.8 . . ?
B13 B19 B20 107.40(9) . . ?
B13 B19 B22 108.45(9) . . ?
B14 B19 B13 60.05(8) . . ?
B14 B19 B18 108.22(9) . . ?
B14 B19 H19 121.6 . . ?
B14 B19 B20 59.65(7) . . ?
B14 B19 B22 108.56(9) . . ?
B18 B19 H19 121.6 . . ?
B18 B19 B20 107.86(9) . . ?
B18 B19 B22 60.37(7) . . ?
B20 B19 H19 122.2 . . ?
B20 B19 B22 60.19(7) . . ?
B22 B19 H19 121.1 . . ?
B14 B20 B15 60.09(7) . . ?
B14 B20 B19 59.74(8) . . ?
B14 B20 H20 121.3 . . ?
B14 B20 B21 109.67(9) . . ?
B14 B20 B22 108.61(9) . . ?
B15 B20 B19 107.91(9) . . ?
B15 B20 H20 121.4 . . ?
B15 B20 B21 61.05(7) . . ?
B15 B20 B22 109.11(9) . . ?
B19 B20 H20 121.8 . . ?
B19 B20 B21 109.19(9) . . ?
B19 B20 B22 60.16(7) . . ?
B21 B20 H20 120.3 . . ?
B22 B20 H20 121.1 . . ?
B22 B20 B21 60.85(7) . . ?
O3 B21 B15 121.76(9) . . ?
O3 B21 B16 129.67(10) . . ?
O3 B21 B17 128.29(10) . . ?
O3 B21 B20 115.32(9) . . ?
O3 B21 B22 118.44(9) . . ?
B15 B21 B22 105.91(9) . . ?
B16 B21 B15 59.04(7) . . ?
B16 B21 B17 59.58(7) . . ?
B16 B21 B20 105.74(9) . . ?
B16 B21 B22 106.81(9) . . ?
B17 B21 B15 105.77(9) . . ?
B17 B21 B20 105.73(9) . . ?
B17 B21 B22 59.29(7) . . ?
B20 B21 B15 58.55(7) . . ?
B20 B21 B22 59.29(7) . . ?
C15 B22 B17 125.52(10) . . ?
C15 B22 B18 124.33(10) . . ?
C15 B22 B19 120.38(10) . . ?
C15 B22 B20 119.49(10) . . ?
C15 B22 B21 121.19(10) . . ?
B17 B22 B18 59.55(7) . . ?
B17 B22 B20 106.59(9) . . ?
B17 B22 B21 59.82(7) . . ?
B18 B22 B21 107.76(9) . . ?
B19 B22 B17 106.84(9) . . ?
B19 B22 B18 59.38(7) . . ?
B19 B22 B20 59.65(7) . . ?
B19 B22 B21 107.98(9) . . ?
B20 B22 B18 106.65(9) . . ?
B20 B22 B21 59.86(7) . . ?
C27 N5 C29 110.82(10) . . ?
C27 N5 C31 106.76(10) . . ?
C27 N5 C33 111.20(10) . . ?
C31 N5 C29 111.39(10) . . ?
C31 N5 C33 110.78(10) . . ?
C33 N5 C29 105.97(9) . . ?
N5 C27 H27A 108.4 . . ?
N5 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 N5 115.37(11) . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 H29A 108.4 . . ?
N5 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 N5 115.40(11) . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 H31A 108.5 . . ?
N5 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 N5 115.23(12) . . ?
C32 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 H33A 108.4 . . ?
N5 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 N5 115.32(11) . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 N6 C39 106.22(10) . . ?
C35 N6 C41 111.05(10) . . ?
C37 N6 C35 111.19(10) . . ?
C37 N6 C39 110.82(10) . . ?
C37 N6 C41 106.45(9) . . ?
C39 N6 C41 111.21(10) . . ?
N6 C35 H35A 108.3 . . ?
N6 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 N6 116.00(13) . . ?
C36 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C37 H37A 108.5 . . ?
N6 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 N6 115.29(11) . . ?
C38 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N6 C39 H39A 108.5 . . ?
N6 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 N6 115.27(11) . . ?
C40 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N6 C41 H41A 108.2 . . ?
N6 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?
C42 C41 N6 116.20(11) . . ?
C42 C41 H41A 108.2 . . ?
C42 C41 H41B 108.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?


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