# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_181218_zk_4ch3py_0m
_database_code_depnum_ccdc_archive 'CCDC 2128807'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H20 N, C10 H18 B11'
_chemical_formula_sum            'C18 H38 B11 N'
_chemical_formula_weight         387.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8067(2)
_cell_length_b                   24.6376(8)
_cell_length_c                   11.8907(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.7050(10)
_cell_angle_gamma                90
_cell_volume                     2471.11(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.052
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1285 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.8768.
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    1.041
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.661
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26010
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         2.435
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4987
_reflns_number_total             6132
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         6132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.057
_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)+(0.0780P)²+0.3200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1477
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C10(H10A,H10B,H10C)
2.d Boron cage BH refined with riding coordinates:
 C1(H1), B2(H2), B3(H3), B4(H4), B5(H5A), B6(H6A), B7(H7), B8(H8A), B9(H9A),
 B10(H10), B11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.01868(11) 0.62760(4) 0.61366(8) 0.0426(2) Uani 1 1 d . . . . .
C11 C 0.13314(13) 0.59499(6) 0.63693(11) 0.0499(3) Uani 1 1 d . . . . .
H11A H 0.132120 0.575772 0.565523 0.060 Uiso 1 1 calc R . . . .
H11B H 0.221606 0.620128 0.653920 0.060 Uiso 1 1 calc R . . . .
C12 C 0.16265(18) 0.55444(7) 0.73541(13) 0.0640(4) Uani 1 1 d . . . . .
H12A H 0.074997 0.529673 0.721018 0.096 Uiso 1 1 calc GR . . . .
H12B H 0.173701 0.573120 0.808176 0.096 Uiso 1 1 calc GR . . . .
H12C H 0.258099 0.534642 0.739882 0.096 Uiso 1 1 calc GR . . . .
C13 C -0.0278(2) 0.65775(6) 0.72250(13) 0.0630(4) Uani 1 1 d . . . . .
H13A H -0.127685 0.677237 0.703925 0.076 Uiso 1 1 calc R . . . .
H13B H -0.028898 0.631313 0.782724 0.076 Uiso 1 1 calc R . . . .
C14 C 0.1048(3) 0.69757(8) 0.77255(16) 0.0857(6) Uani 1 1 d . . . . .
H14A H 0.103202 0.725388 0.715689 0.128 Uiso 1 1 calc GR . . . .
H14B H 0.204605 0.678906 0.791420 0.128 Uiso 1 1 calc GR . . . .
H14C H 0.090763 0.713741 0.842353 0.128 Uiso 1 1 calc GR . . . .
C15 C -0.16271(13) 0.59074(6) 0.57936(12) 0.0512(3) Uani 1 1 d . . . . .
H15A H -0.158101 0.566379 0.644347 0.061 Uiso 1 1 calc R . . . .
H15B H -0.256943 0.612929 0.567776 0.061 Uiso 1 1 calc R . . . .
C16 C -0.18009(18) 0.55731(7) 0.47091(14) 0.0652(4) Uani 1 1 d . . . . .
H16A H -0.188164 0.580877 0.405159 0.098 Uiso 1 1 calc GR . . . .
H16B H -0.274010 0.535456 0.456280 0.098 Uiso 1 1 calc GR . . . .
H16C H -0.089201 0.534204 0.481915 0.098 Uiso 1 1 calc GR . . . .
C17 C -0.01757(16) 0.66625(6) 0.51469(12) 0.0561(3) Uani 1 1 d . . . . .
H17A H 0.076322 0.688845 0.539802 0.067 Uiso 1 1 calc R . . . .
H17B H -0.009028 0.645092 0.447973 0.067 Uiso 1 1 calc R . . . .
C18 C -0.1609(2) 0.70273(8) 0.47473(18) 0.0828(5) Uani 1 1 d . . . . .
H18A H -0.150836 0.725282 0.411441 0.124 Uiso 1 1 calc GR . . . .
H18B H -0.168260 0.725158 0.538991 0.124 Uiso 1 1 calc GR . . . .
H18C H -0.254847 0.680925 0.448382 0.124 Uiso 1 1 calc GR . . . .
C1 C 0.17536(15) 0.55923(5) 0.06189(10) 0.0487(3) Uani 1 1 d . . . . .
H1 H 0.124923 0.541321 -0.025664 0.058 Uiso 1 1 calc R . . . .
C2 C 0.39497(13) 0.63462(5) 0.44440(10) 0.0426(3) Uani 1 1 d . . . . .
C3 C 0.45188(13) 0.64889(5) 0.54417(10) 0.0422(3) Uani 1 1 d . . . . .
C4 C 0.52004(12) 0.66043(4) 0.66716(9) 0.0373(2) Uani 1 1 d . . . . .
C5 C 0.54867(13) 0.61797(5) 0.74795(10) 0.0418(3) Uani 1 1 d . . . . .
H5 H 0.525561 0.582553 0.721544 0.050 Uiso 1 1 calc R . . . .
C6 C 0.61091(14) 0.62776(5) 0.86674(10) 0.0438(3) Uani 1 1 d . . . . .
H6 H 0.627836 0.598864 0.919214 0.053 Uiso 1 1 calc R . . . .
C7 C 0.64853(13) 0.68002(5) 0.90892(10) 0.0429(3) Uani 1 1 d . . . . .
C8 C 0.62525(14) 0.72193(5) 0.82818(11) 0.0470(3) Uani 1 1 d . . . . .
H8 H 0.653296 0.757075 0.854647 0.056 Uiso 1 1 calc R . . . .
C9 C 0.56131(14) 0.71283(5) 0.70911(10) 0.0444(3) Uani 1 1 d . . . . .
H9 H 0.545791 0.741777 0.656842 0.053 Uiso 1 1 calc R . . . .
C10 C 0.70938(19) 0.69046(7) 1.03910(11) 0.0625(4) Uani 1 1 d . . . . .
H10A H 0.766226 0.724213 1.052541 0.094 Uiso 1 1 calc GR . . . .
H10B H 0.778995 0.661521 1.075909 0.094 Uiso 1 1 calc GR . . . .
H10C H 0.621680 0.692305 1.071736 0.094 Uiso 1 1 calc GR . . . .
B2 B 0.36440(17) 0.54179(7) 0.13683(13) 0.0509(3) Uani 1 1 d . . . . .
H2 H 0.440184 0.513982 0.104499 0.061 Uiso 1 1 calc R . . . .
B3 B 0.19929(17) 0.51792(6) 0.17965(12) 0.0457(3) Uani 1 1 d . . . . .
H3 H 0.167976 0.474585 0.174977 0.055 Uiso 1 1 calc R . . . .
B4 B 0.05128(15) 0.56897(6) 0.14663(11) 0.0436(3) Uani 1 1 d . . . . .
H4 H -0.075647 0.558737 0.120675 0.052 Uiso 1 1 calc R . . . .
B5 B 0.12492(18) 0.62437(6) 0.08297(12) 0.0475(3) Uani 1 1 d . . . . .
H5A H 0.045633 0.650030 0.015411 0.057 Uiso 1 1 calc R . . . .
B6 B 0.31778(18) 0.60761(7) 0.07720(12) 0.0508(3) Uani 1 1 d . . . . .
H6A H 0.363331 0.622408 0.005827 0.061 Uiso 1 1 calc R . . . .
B7 B 0.44158(16) 0.59985(6) 0.22189(12) 0.0459(3) Uani 1 1 d . . . . .
H7 H 0.568537 0.609978 0.246262 0.055 Uiso 1 1 calc R . . . .
B8 B 0.36779(16) 0.54377(6) 0.28608(12) 0.0437(3) Uani 1 1 d . . . . .
H8A H 0.446773 0.517425 0.352285 0.052 Uiso 1 1 calc R . . . .
B9 B 0.17378(15) 0.56085(5) 0.29179(10) 0.0388(3) Uani 1 1 d . . . . .
H9A H 0.126928 0.545559 0.362122 0.047 Uiso 1 1 calc R . . . .
B10 B 0.12641(15) 0.62698(5) 0.23170(11) 0.0400(3) Uani 1 1 d . . . . .
H10 H 0.048765 0.654643 0.262486 0.048 Uiso 1 1 calc R . . . .
B11 B 0.29256(17) 0.65119(6) 0.18863(12) 0.0446(3) Uani 1 1 d . . . . .
H11 H 0.322745 0.694589 0.191502 0.054 Uiso 1 1 calc R . . . .
B12 B 0.32369(15) 0.61172(5) 0.31894(10) 0.0380(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C11 1.5155(15) . ?
N1 C13 1.5143(16) . ?
N1 C15 1.5175(15) . ?
N1 C17 1.5161(16) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.5040(18) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.510(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.500(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.511(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C1 H1 1.1000 . ?
C1 B2 1.702(2) . ?
C1 B3 1.6946(19) . ?
C1 B4 1.7030(18) . ?
C1 B5 1.703(2) . ?
C1 B6 1.7016(19) . ?
C2 C3 1.2001(15) . ?
C2 B12 1.5491(16) . ?
C3 C4 1.4406(15) . ?
C4 C5 1.3934(16) . ?
C4 C9 1.3940(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.3815(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.3869(17) . ?
C7 C8 1.3847(18) . ?
C7 C10 1.5074(16) . ?
C8 H8 0.9300 . ?
C8 C9 1.3833(16) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
B2 H2 1.1000 . ?
B2 B3 1.773(2) . ?
B2 B6 1.770(2) . ?
B2 B7 1.771(2) . ?
B2 B8 1.767(2) . ?
B3 H3 1.1000 . ?
B3 B4 1.772(2) . ?
B3 B8 1.7692(19) . ?
B3 B9 1.7662(18) . ?
B4 H4 1.1000 . ?
B4 B5 1.772(2) . ?
B4 B9 1.7642(18) . ?
B4 B10 1.7660(18) . ?
B5 H5A 1.1000 . ?
B5 B6 1.768(2) . ?
B5 B10 1.7659(19) . ?
B5 B11 1.769(2) . ?
B6 H6A 1.1000 . ?
B6 B7 1.763(2) . ?
B6 B11 1.768(2) . ?
B7 H7 1.1000 . ?
B7 B8 1.789(2) . ?
B7 B11 1.783(2) . ?
B7 B12 1.7843(18) . ?
B8 H8A 1.1000 . ?
B8 B9 1.7798(19) . ?
B8 B12 1.7869(19) . ?
B9 H9A 1.1000 . ?
B9 B10 1.7798(18) . ?
B9 B12 1.7813(17) . ?
B10 H10 1.1000 . ?
B10 B11 1.7860(19) . ?
B10 B12 1.7889(18) . ?
B11 H11 1.1000 . ?
B11 B12 1.7825(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 N1 C15 110.93(10) . . ?
C11 N1 C17 105.81(9) . . ?
C13 N1 C11 111.40(10) . . ?
C13 N1 C15 106.11(9) . . ?
C13 N1 C17 111.66(11) . . ?
C17 N1 C15 111.02(10) . . ?
N1 C11 H11A 108.3 . . ?
N1 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 N1 116.12(10) . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 108.4 . . ?
N1 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 N1 115.49(13) . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 108.4 . . ?
N1 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 N1 115.49(11) . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 108.5 . . ?
N1 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 N1 115.24(12) . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
B2 C1 H1 117.5 . . ?
B2 C1 B4 115.04(9) . . ?
B2 C1 B5 114.72(10) . . ?
B3 C1 H1 117.5 . . ?
B3 C1 B2 62.95(8) . . ?
B3 C1 B4 62.89(8) . . ?
B3 C1 B5 114.85(9) . . ?
B3 C1 B6 114.81(10) . . ?
B4 C1 H1 117.6 . . ?
B4 C1 B5 62.69(8) . . ?
B5 C1 H1 117.8 . . ?
B6 C1 H1 117.8 . . ?
B6 C1 B2 62.67(9) . . ?
B6 C1 B4 114.62(10) . . ?
B6 C1 B5 62.58(9) . . ?
C3 C2 B12 175.66(13) . . ?
C2 C3 C4 174.32(13) . . ?
C5 C4 C3 119.46(10) . . ?
C5 C4 C9 118.14(10) . . ?
C9 C4 C3 122.40(11) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.93(10) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.00(11) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C10 120.49(12) . . ?
C8 C7 C6 117.99(10) . . ?
C8 C7 C10 121.51(12) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.62(11) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 H9 119.9 . . ?
C8 C9 C4 120.27(11) . . ?
C8 C9 H9 119.9 . . ?
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 . . ?
C1 B2 H2 125.1 . . ?
C1 B2 B3 58.32(8) . . ?
C1 B2 B6 58.65(8) . . ?
C1 B2 B7 104.60(10) . . ?
C1 B2 B8 104.50(9) . . ?
B3 B2 H2 121.6 . . ?
B6 B2 H2 121.6 . . ?
B6 B2 B3 107.69(10) . . ?
B6 B2 B7 59.70(8) . . ?
B7 B2 H2 122.1 . . ?
B7 B2 B3 108.40(9) . . ?
B8 B2 H2 122.1 . . ?
B8 B2 B3 59.96(8) . . ?
B8 B2 B6 108.18(10) . . ?
B8 B2 B7 60.74(8) . . ?
C1 B3 B2 58.74(8) . . ?
C1 B3 H3 124.8 . . ?
C1 B3 B4 58.79(8) . . ?
C1 B3 B8 104.73(10) . . ?
C1 B3 B9 104.56(10) . . ?
B2 B3 H3 121.4 . . ?
B4 B3 B2 108.21(10) . . ?
B4 B3 H3 121.3 . . ?
B8 B3 B2 59.84(8) . . ?
B8 B3 H3 122.1 . . ?
B8 B3 B4 108.37(9) . . ?
B9 B3 B2 108.11(10) . . ?
B9 B3 H3 122.3 . . ?
B9 B3 B4 59.81(7) . . ?
B9 B3 B8 60.45(7) . . ?
C1 B4 B3 58.33(8) . . ?
C1 B4 H4 125.1 . . ?
C1 B4 B5 58.66(8) . . ?
C1 B4 B9 104.30(9) . . ?
C1 B4 B10 104.74(9) . . ?
B3 B4 H4 121.5 . . ?
B5 B4 B3 107.77(10) . . ?
B5 B4 H4 121.6 . . ?
B9 B4 B3 59.92(7) . . ?
B9 B4 H4 122.3 . . ?
B9 B4 B5 108.02(9) . . ?
B9 B4 B10 60.55(7) . . ?
B10 B4 B3 108.48(9) . . ?
B10 B4 H4 122.0 . . ?
B10 B4 B5 59.89(8) . . ?
C1 B5 B4 58.65(8) . . ?
C1 B5 H5A 124.9 . . ?
C1 B5 B6 58.67(8) . . ?
C1 B5 B10 104.75(9) . . ?
C1 B5 B11 104.88(10) . . ?
B4 B5 H5A 121.4 . . ?
B6 B5 B4 108.07(10) . . ?
B6 B5 H5A 121.4 . . ?
B6 B5 B11 59.99(8) . . ?
B10 B5 B4 59.90(7) . . ?
B10 B5 H5A 122.1 . . ?
B10 B5 B6 108.46(9) . . ?
B10 B5 B11 60.70(7) . . ?
B11 B5 B4 108.52(9) . . ?
B11 B5 H5A 122.0 . . ?
C1 B6 B2 58.68(8) . . ?
C1 B6 B5 58.75(8) . . ?
C1 B6 H6A 124.8 . . ?
C1 B6 B7 104.99(10) . . ?
C1 B6 B11 104.95(9) . . ?
B2 B6 H6A 121.2 . . ?
B5 B6 B2 108.26(10) . . ?
B5 B6 H6A 121.3 . . ?
B7 B6 B2 60.17(8) . . ?
B7 B6 B5 108.60(9) . . ?
B7 B6 H6A 121.9 . . ?
B7 B6 B11 60.67(8) . . ?
B11 B6 B2 108.71(10) . . ?
B11 B6 B5 60.01(8) . . ?
B11 B6 H6A 121.9 . . ?
B2 B7 H7 121.9 . . ?
B2 B7 B8 59.52(8) . . ?
B2 B7 B11 108.01(10) . . ?
B2 B7 B12 107.61(9) . . ?
B6 B7 B2 60.13(9) . . ?
B6 B7 H7 122.0 . . ?
B6 B7 B8 107.55(10) . . ?
B6 B7 B11 59.82(8) . . ?
B6 B7 B12 107.57(10) . . ?
B8 B7 H7 122.0 . . ?
B11 B7 H7 121.7 . . ?
B11 B7 B8 107.94(9) . . ?
B11 B7 B12 59.95(7) . . ?
B12 B7 H7 121.9 . . ?
B12 B7 B8 60.02(7) . . ?
B2 B8 B3 60.20(8) . . ?
B2 B8 B7 59.74(8) . . ?
B2 B8 H8A 121.8 . . ?
B2 B8 B9 107.79(9) . . ?
B2 B8 B12 107.67(10) . . ?
B3 B8 B7 107.81(9) . . ?
B3 B8 H8A 121.8 . . ?
B3 B8 B9 59.69(7) . . ?
B3 B8 B12 107.66(9) . . ?
B7 B8 H8A 121.9 . . ?
B9 B8 B7 107.71(9) . . ?
B9 B8 H8A 121.9 . . ?
B9 B8 B12 59.92(7) . . ?
B12 B8 B7 59.87(7) . . ?
B12 B8 H8A 121.9 . . ?
B3 B9 B8 59.86(8) . . ?
B3 B9 H9A 121.7 . . ?
B3 B9 B10 108.13(9) . . ?
B3 B9 B12 108.04(9) . . ?
B4 B9 B3 60.27(8) . . ?
B4 B9 B8 108.26(9) . . ?
B4 B9 H9A 121.7 . . ?
B4 B9 B10 59.77(7) . . ?
B4 B9 B12 108.09(9) . . ?
B8 B9 H9A 121.5 . . ?
B8 B9 B10 108.54(9) . . ?
B8 B9 B12 60.24(7) . . ?
B10 B9 H9A 121.5 . . ?
B10 B9 B12 60.31(7) . . ?
B12 B9 H9A 121.6 . . ?
B4 B10 B9 59.67(7) . . ?
B4 B10 H10 121.7 . . ?
B4 B10 B11 108.00(9) . . ?
B4 B10 B12 107.67(9) . . ?
B5 B10 B4 60.22(8) . . ?
B5 B10 B9 107.59(9) . . ?
B5 B10 H10 122.0 . . ?
B5 B10 B11 59.73(8) . . ?
B5 B10 B12 107.43(9) . . ?
B9 B10 H10 122.0 . . ?
B9 B10 B11 107.70(9) . . ?
B9 B10 B12 59.89(7) . . ?
B11 B10 H10 121.8 . . ?
B11 B10 B12 59.82(7) . . ?
B12 B10 H10 122.0 . . ?
B5 B11 B7 107.67(10) . . ?
B5 B11 B10 59.57(8) . . ?
B5 B11 H11 122.0 . . ?
B5 B11 B12 107.58(9) . . ?
B6 B11 B5 59.99(8) . . ?
B6 B11 B7 59.51(8) . . ?
B6 B11 B10 107.56(9) . . ?
B6 B11 H11 122.2 . . ?
B6 B11 B12 107.40(10) . . ?
B7 B11 B10 108.12(9) . . ?
B7 B11 H11 121.8 . . ?
B10 B11 H11 121.8 . . ?
B12 B11 B7 60.05(7) . . ?
B12 B11 B10 60.17(7) . . ?
B12 B11 H11 121.9 . . ?
C2 B12 B7 122.17(10) . . ?
C2 B12 B8 119.90(10) . . ?
C2 B12 B9 120.33(9) . . ?
C2 B12 B10 122.62(10) . . ?
C2 B12 B11 123.84(10) . . ?
B7 B12 B8 60.11(8) . . ?
B7 B12 B10 107.94(9) . . ?
B8 B12 B10 107.82(9) . . ?
B9 B12 B7 107.83(9) . . ?
B9 B12 B8 59.84(7) . . ?
B9 B12 B10 59.81(7) . . ?
B9 B12 B11 107.79(8) . . ?
B11 B12 B7 60.00(8) . . ?
B11 B12 B8 108.05(9) . . ?
B11 B12 B10 60.01(7) . . ?

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

data_mo_210508_lf_175_0m
_database_code_depnum_ccdc_archive 'CCDC 2128808'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2021-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H16 B11 O, C8 H20 N'
_chemical_formula_sum            'C18 H36 B11 N O'
_chemical_formula_weight         401.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4648(10)
_cell_length_b                   11.1951(12)
_cell_length_c                   12.0223(13)
_cell_angle_alpha                94.711(4)
_cell_angle_beta                 92.228(4)
_cell_angle_gamma                107.742(4)
_cell_volume                     1206.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6797
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1204 before and 0.0679 after correction.
The Ratio of minimum to maximum transmission is 0.8684.
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    1.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21627
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.159
_diffrn_reflns_theta_min         2.264
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3873
_reflns_number_total             5260
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.018
_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)+(0.0720P)²+0.3276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1532
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C)
2.d Boron cage BH refined with riding coordinates:
 C1(H1), B1(H1A), B2(H2), B3(H3), B4(H4), B5(H5A), B6(H6A), B7(H7), B8(H8A),
 B9(H9A), B10(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O002 O 0.76406(16) 0.71778(12) 0.43514(15) 0.0537(4) Uani 1 1 d . . . . .
C1 C 0.15221(19) -0.42112(15) 0.12212(14) 0.0312(4) Uani 1 1 d . . . . .
H1 H 0.097434 -0.521822 0.088707 0.037 Uiso 1 1 calc R . . . .
C2 C 0.38103(18) 0.01135(15) 0.25785(14) 0.0298(4) Uani 1 1 d . . . . .
C3 C 0.43441(18) 0.12320(15) 0.28024(15) 0.0301(4) Uani 1 1 d . . . . .
C4 C 0.50525(17) 0.25772(14) 0.29993(15) 0.0282(4) Uani 1 1 d . . . . .
C5 C 0.53944(18) 0.31883(15) 0.40816(15) 0.0322(4) Uani 1 1 d . . . . .
H5 H 0.510313 0.272518 0.470662 0.039 Uiso 1 1 calc R . . . .
C6 C 0.61560(18) 0.44662(15) 0.42481(16) 0.0334(4) Uani 1 1 d . . . . .
H6 H 0.640288 0.487381 0.498610 0.040 Uiso 1 1 calc R . . . .
C7 C 0.65600(18) 0.51539(15) 0.33320(16) 0.0333(4) Uani 1 1 d . . . . .
C8 C 0.62175(19) 0.45543(16) 0.22583(16) 0.0369(4) Uani 1 1 d . . . . .
H8 H 0.649861 0.502411 0.163572 0.044 Uiso 1 1 calc R . . . .
C9 C 0.54636(19) 0.32669(16) 0.20823(16) 0.0345(4) Uani 1 1 d . . . . .
H9 H 0.523040 0.286050 0.134311 0.041 Uiso 1 1 calc R . . . .
C10 C 0.7347(2) 0.65212(17) 0.34697(19) 0.0422(5) Uani 1 1 d . . . . .
H10 H 0.764715 0.691896 0.281204 0.051 Uiso 1 1 calc R . . . .
B1 B 0.1877(2) -0.31108(18) 0.02836(17) 0.0311(4) Uani 1 1 d . . . . .
H1A H 0.160495 -0.331897 -0.064079 0.037 Uiso 1 1 calc R . . . .
B2 B 0.0460(2) -0.32195(17) 0.12385(17) 0.0307(4) Uani 1 1 d . . . . .
H2 H -0.074276 -0.349593 0.094100 0.037 Uiso 1 1 calc R . . . .
B3 B 0.1047(2) -0.37201(17) 0.24907(17) 0.0329(4) Uani 1 1 d . . . . .
H3 H 0.022815 -0.432880 0.301810 0.039 Uiso 1 1 calc R . . . .
B4 B 0.2819(2) -0.39162(18) 0.23140(17) 0.0337(4) Uani 1 1 d . . . . .
H4 H 0.316609 -0.465370 0.272552 0.040 Uiso 1 1 calc R . . . .
B5 B 0.3335(2) -0.35393(17) 0.09533(17) 0.0321(4) Uani 1 1 d . . . . .
H5A H 0.402213 -0.402774 0.046985 0.039 Uiso 1 1 calc R . . . .
B6 B 0.3509(2) -0.19239(17) 0.08597(17) 0.0307(4) Uani 1 1 d . . . . .
H6A H 0.432331 -0.132913 0.032037 0.037 Uiso 1 1 calc R . . . .
B7 B 0.1727(2) -0.17319(17) 0.10432(16) 0.0284(4) Uani 1 1 d . . . . .
H7 H 0.136591 -0.100736 0.062166 0.034 Uiso 1 1 calc R . . . .
B8 B 0.1206(2) -0.21152(16) 0.24143(16) 0.0283(4) Uani 1 1 d . . . . .
H8A H 0.050178 -0.164636 0.290087 0.034 Uiso 1 1 calc R . . . .
B9 B 0.2675(2) -0.25472(17) 0.30802(17) 0.0301(4) Uani 1 1 d . . . . .
H9A H 0.294408 -0.236138 0.400591 0.036 Uiso 1 1 calc R . . . .
B10 B 0.4092(2) -0.24319(17) 0.21230(17) 0.0318(4) Uani 1 1 d . . . . .
H10A H 0.529445 -0.216917 0.241688 0.038 Uiso 1 1 calc R . . . .
B11 B 0.3092(2) -0.13040(16) 0.21812(16) 0.0277(4) Uani 1 1 d . . . . .
N1 N 0.90405(14) 0.12247(12) 0.29341(12) 0.0288(3) Uani 1 1 d . . . . .
C11 C 0.8753(2) 0.24683(16) 0.32622(16) 0.0359(4) Uani 1 1 d . . . . .
H11A H 0.891225 0.296756 0.260985 0.043 Uiso 1 1 calc R . . . .
H11B H 0.769354 0.228314 0.342279 0.043 Uiso 1 1 calc R . . . .
C12 C 0.9684(2) 0.32711(18) 0.42505(17) 0.0457(5) Uani 1 1 d . . . . .
H12A H 1.073510 0.350850 0.408927 0.069 Uiso 1 1 calc GR . . . .
H12B H 0.953421 0.279552 0.490804 0.069 Uiso 1 1 calc GR . . . .
H12C H 0.938990 0.403307 0.439881 0.069 Uiso 1 1 calc GR . . . .
C13 C 0.8795(2) 0.04063(17) 0.39048(16) 0.0366(4) Uani 1 1 d . . . . .
H13A H 0.900148 -0.038755 0.366294 0.044 Uiso 1 1 calc R . . . .
H13B H 0.953211 0.084791 0.452777 0.044 Uiso 1 1 calc R . . . .
C14 C 0.7263(2) 0.00756(18) 0.43472(17) 0.0426(5) Uani 1 1 d . . . . .
H14A H 0.652400 -0.041300 0.375461 0.064 Uiso 1 1 calc GR . . . .
H14B H 0.703931 0.085122 0.459177 0.064 Uiso 1 1 calc GR . . . .
H14C H 0.723402 -0.042557 0.498194 0.064 Uiso 1 1 calc GR . . . .
C15 C 0.79644(18) 0.05981(16) 0.19396(15) 0.0317(4) Uani 1 1 d . . . . .
H15A H 0.693991 0.041759 0.218439 0.038 Uiso 1 1 calc R . . . .
H15B H 0.808071 0.120424 0.136895 0.038 Uiso 1 1 calc R . . . .
C16 C 0.8134(2) -0.06086(17) 0.13945(18) 0.0425(4) Uani 1 1 d . . . . .
H16A H 0.736459 -0.095619 0.078349 0.064 Uiso 1 1 calc GR . . . .
H16B H 0.803059 -0.121841 0.194974 0.064 Uiso 1 1 calc GR . . . .
H16C H 0.911794 -0.043509 0.109619 0.064 Uiso 1 1 calc GR . . . .
C17 C 1.06406(18) 0.14332(17) 0.26527(16) 0.0353(4) Uani 1 1 d . . . . .
H17A H 1.129703 0.183446 0.332939 0.042 Uiso 1 1 calc R . . . .
H17B H 1.078064 0.060182 0.245909 0.042 Uiso 1 1 calc R . . . .
C18 C 1.1133(2) 0.22382(19) 0.17020(18) 0.0444(5) Uani 1 1 d . . . . .
H18A H 1.047809 0.186318 0.102960 0.067 Uiso 1 1 calc GR . . . .
H18B H 1.215752 0.228408 0.155250 0.067 Uiso 1 1 calc GR . . . .
H18C H 1.108128 0.308845 0.190820 0.067 Uiso 1 1 calc GR . . . .


_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
O002 C10 1.211(3) . ?
C1 H1 1.1200 . ?
C1 B1 1.705(2) . ?
C1 B2 1.710(2) . ?
C1 B3 1.703(3) . ?
C1 B4 1.702(3) . ?
C1 B5 1.705(3) . ?
C2 C3 1.202(2) . ?
C2 B11 1.550(2) . ?
C3 C4 1.445(2) . ?
C4 C5 1.397(2) . ?
C4 C9 1.398(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(2) . ?
C7 C8 1.384(3) . ?
C7 C10 1.476(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
B1 H1A 1.1200 . ?
B1 B2 1.782(3) . ?
B1 B5 1.778(3) . ?
B1 B6 1.774(3) . ?
B1 B7 1.775(3) . ?
B2 H2 1.1200 . ?
B2 B3 1.776(3) . ?
B2 B7 1.771(3) . ?
B2 B8 1.769(3) . ?
B3 H3 1.1200 . ?
B3 B4 1.775(3) . ?
B3 B8 1.767(2) . ?
B3 B9 1.769(3) . ?
B4 H4 1.1200 . ?
B4 B5 1.773(3) . ?
B4 B9 1.767(3) . ?
B4 B10 1.769(3) . ?
B5 H5A 1.1200 . ?
B5 B6 1.779(3) . ?
B5 B10 1.767(3) . ?
B6 H6A 1.1200 . ?
B6 B7 1.784(3) . ?
B6 B10 1.789(3) . ?
B6 B11 1.788(3) . ?
B7 H7 1.1200 . ?
B7 B8 1.788(3) . ?
B7 B11 1.774(3) . ?
B8 H8A 1.1200 . ?
B8 B9 1.788(3) . ?
B8 B11 1.784(3) . ?
B9 H9A 1.1200 . ?
B9 B10 1.783(3) . ?
B9 B11 1.791(3) . ?
B10 H10A 1.1200 . ?
B10 B11 1.793(2) . ?
N1 C11 1.522(2) . ?
N1 C13 1.524(2) . ?
N1 C15 1.514(2) . ?
N1 C17 1.517(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.502(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.513(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.508(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.513(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 C1 H1 117.5 . . ?
B1 C1 B2 62.92(11) . . ?
B1 C1 B5 62.86(11) . . ?
B2 C1 H1 117.5 . . ?
B3 C1 H1 117.6 . . ?
B3 C1 B1 114.95(13) . . ?
B3 C1 B2 62.71(11) . . ?
B3 C1 B5 114.86(13) . . ?
B4 C1 H1 117.6 . . ?
B4 C1 B1 114.91(14) . . ?
B4 C1 B2 114.88(13) . . ?
B4 C1 B3 62.83(11) . . ?
B4 C1 B5 62.69(11) . . ?
B5 C1 H1 117.6 . . ?
B5 C1 B2 115.01(12) . . ?
C3 C2 B11 174.85(18) . . ?
C2 C3 C4 175.66(17) . . ?
C5 C4 C3 121.54(15) . . ?
C5 C4 C9 119.59(15) . . ?
C9 C4 C3 118.80(16) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.35(16) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.98(17) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C10 121.81(18) . . ?
C8 C7 C6 119.88(16) . . ?
C8 C7 C10 118.30(17) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.57(16) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 H9 120.2 . . ?
C8 C9 C4 119.62(17) . . ?
C8 C9 H9 120.2 . . ?
O002 C10 C7 125.4(2) . . ?
O002 C10 H10 117.3 . . ?
C7 C10 H10 117.3 . . ?
C1 B1 H1A 125.0 . . ?
C1 B1 B2 58.67(10) . . ?
C1 B1 B5 58.59(10) . . ?
C1 B1 B6 104.77(14) . . ?
C1 B1 B7 104.40(13) . . ?
B2 B1 H1A 121.5 . . ?
B5 B1 H1A 121.4 . . ?
B5 B1 B2 108.00(14) . . ?
B6 B1 H1A 122.1 . . ?
B6 B1 B2 108.25(14) . . ?
B6 B1 B5 60.09(11) . . ?
B6 B1 B7 60.37(10) . . ?
B7 B1 H1A 122.4 . . ?
B7 B1 B2 59.72(10) . . ?
B7 B1 B5 108.13(14) . . ?
C1 B2 B1 58.41(10) . . ?
C1 B2 H2 125.2 . . ?
C1 B2 B3 58.46(10) . . ?
C1 B2 B7 104.36(13) . . ?
C1 B2 B8 104.47(13) . . ?
B1 B2 H2 121.5 . . ?
B3 B2 B1 107.73(13) . . ?
B3 B2 H2 121.6 . . ?
B7 B2 B1 59.93(10) . . ?
B7 B2 H2 122.2 . . ?
B7 B2 B3 108.14(14) . . ?
B8 B2 B1 108.43(13) . . ?
B8 B2 H2 122.1 . . ?
B8 B2 B3 59.81(11) . . ?
B8 B2 B7 60.66(10) . . ?
C1 B3 B2 58.83(10) . . ?
C1 B3 H3 124.9 . . ?
C1 B3 B4 58.57(11) . . ?
C1 B3 B8 104.82(13) . . ?
C1 B3 B9 104.55(13) . . ?
B2 B3 H3 121.3 . . ?
B4 B3 B2 108.17(14) . . ?
B4 B3 H3 121.4 . . ?
B8 B3 B2 59.90(11) . . ?
B8 B3 H3 122.0 . . ?
B8 B3 B4 108.48(13) . . ?
B8 B3 B9 60.73(10) . . ?
B9 B3 B2 108.43(13) . . ?
B9 B3 H3 122.2 . . ?
B9 B3 B4 59.80(11) . . ?
C1 B4 B3 58.61(11) . . ?
C1 B4 H4 124.9 . . ?
C1 B4 B5 58.74(11) . . ?
C1 B4 B9 104.69(13) . . ?
C1 B4 B10 104.61(13) . . ?
B3 B4 H4 121.4 . . ?
B5 B4 B3 108.13(13) . . ?
B5 B4 H4 121.4 . . ?
B9 B4 B3 59.94(11) . . ?
B9 B4 H4 122.1 . . ?
B9 B4 B5 108.42(13) . . ?
B9 B4 B10 60.56(11) . . ?
B10 B4 B3 108.30(13) . . ?
B10 B4 H4 122.2 . . ?
B10 B4 B5 59.85(11) . . ?
C1 B5 B1 58.55(10) . . ?
C1 B5 B4 58.56(11) . . ?
C1 B5 H5A 125.1 . . ?
C1 B5 B6 104.54(12) . . ?
C1 B5 B10 104.57(13) . . ?
B1 B5 H5A 121.5 . . ?
B1 B5 B6 59.84(11) . . ?
B4 B5 B1 107.96(14) . . ?
B4 B5 H5A 121.4 . . ?
B4 B5 B6 108.44(14) . . ?
B6 B5 H5A 122.1 . . ?
B10 B5 B1 108.28(13) . . ?
B10 B5 B4 59.98(11) . . ?
B10 B5 H5A 122.1 . . ?
B10 B5 B6 60.62(11) . . ?
B1 B6 B5 60.07(11) . . ?
B1 B6 H6A 122.0 . . ?
B1 B6 B7 59.83(11) . . ?
B1 B6 B10 107.47(13) . . ?
B1 B6 B11 107.39(13) . . ?
B5 B6 H6A 122.0 . . ?
B5 B6 B7 107.69(13) . . ?
B5 B6 B10 59.37(11) . . ?
B5 B6 B11 107.42(13) . . ?
B7 B6 H6A 122.0 . . ?
B7 B6 B10 107.64(13) . . ?
B7 B6 B11 59.57(10) . . ?
B10 B6 H6A 122.0 . . ?
B11 B6 H6A 122.0 . . ?
B11 B6 B10 60.15(10) . . ?
B1 B7 B6 59.80(11) . . ?
B1 B7 H7 121.8 . . ?
B1 B7 B8 107.92(12) . . ?
B2 B7 B1 60.34(11) . . ?
B2 B7 B6 108.29(13) . . ?
B2 B7 H7 121.7 . . ?
B2 B7 B8 59.61(11) . . ?
B2 B7 B11 107.90(13) . . ?
B6 B7 H7 121.4 . . ?
B6 B7 B8 108.39(13) . . ?
B8 B7 H7 121.7 . . ?
B11 B7 B1 107.95(12) . . ?
B11 B7 B6 60.32(11) . . ?
B11 B7 H7 121.7 . . ?
B11 B7 B8 60.12(10) . . ?
B2 B8 B7 59.72(10) . . ?
B2 B8 H8A 121.8 . . ?
B2 B8 B9 107.91(13) . . ?
B2 B8 B11 107.55(13) . . ?
B3 B8 B2 60.29(11) . . ?
B3 B8 B7 107.78(13) . . ?
B3 B8 H8A 121.8 . . ?
B3 B8 B9 59.69(11) . . ?
B3 B8 B11 107.77(13) . . ?
B7 B8 H8A 122.1 . . ?
B7 B8 B9 107.67(13) . . ?
B9 B8 H8A 121.8 . . ?
B11 B8 B7 59.58(10) . . ?
B11 B8 H8A 121.9 . . ?
B11 B8 B9 60.17(10) . . ?
B3 B9 B8 59.58(11) . . ?
B3 B9 H9A 122.0 . . ?
B3 B9 B10 107.94(14) . . ?
B3 B9 B11 107.41(13) . . ?
B4 B9 B3 60.26(11) . . ?
B4 B9 B8 107.93(14) . . ?
B4 B9 H9A 121.7 . . ?
B4 B9 B10 59.79(11) . . ?
B4 B9 B11 107.82(14) . . ?
B8 B9 H9A 121.8 . . ?
B8 B9 B11 59.82(10) . . ?
B10 B9 B8 108.11(13) . . ?
B10 B9 H9A 121.6 . . ?
B10 B9 B11 60.22(10) . . ?
B11 B9 H9A 121.9 . . ?
B4 B10 B6 108.11(14) . . ?
B4 B10 B9 59.65(11) . . ?
B4 B10 H10A 121.9 . . ?
B4 B10 B11 107.62(13) . . ?
B5 B10 B4 60.17(11) . . ?
B5 B10 B6 60.01(11) . . ?
B5 B10 B9 107.95(13) . . ?
B5 B10 H10A 121.7 . . ?
B5 B10 B11 107.72(13) . . ?
B6 B10 H10A 121.6 . . ?
B6 B10 B11 59.88(10) . . ?
B9 B10 B6 108.18(13) . . ?
B9 B10 H10A 121.7 . . ?
B9 B10 B11 60.11(10) . . ?
B11 B10 H10A 122.0 . . ?
C2 B11 B6 119.63(14) . . ?
C2 B11 B7 118.47(13) . . ?
C2 B11 B8 121.50(13) . . ?
C2 B11 B9 124.94(15) . . ?
C2 B11 B10 123.84(14) . . ?
B6 B11 B9 107.90(13) . . ?
B6 B11 B10 59.97(11) . . ?
B7 B11 B6 60.11(11) . . ?
B7 B11 B8 60.30(10) . . ?
B7 B11 B9 108.12(13) . . ?
B7 B11 B10 107.93(13) . . ?
B8 B11 B6 108.37(13) . . ?
B8 B11 B9 60.01(10) . . ?
B8 B11 B10 107.82(12) . . ?
B9 B11 B10 59.67(10) . . ?
C11 N1 C13 110.63(13) . . ?
C15 N1 C11 105.98(12) . . ?
C15 N1 C13 111.29(13) . . ?
C15 N1 C17 111.61(13) . . ?
C17 N1 C11 111.33(13) . . ?
C17 N1 C13 106.09(12) . . ?
N1 C11 H11A 108.2 . . ?
N1 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 N1 116.34(14) . . ?
C12 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 108.3 . . ?
N1 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 N1 116.03(14) . . ?
C14 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 108.3 . . ?
N1 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 N1 115.79(14) . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 108.5 . . ?
N1 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 N1 115.11(13) . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 B1 B2 B3 32.72(12) . . . . ?
C1 B1 B2 B7 133.83(14) . . . . ?
C1 B1 B2 B8 95.98(14) . . . . ?
C1 B1 B5 B4 -32.77(13) . . . . ?
C1 B1 B5 B6 -134.09(14) . . . . ?
C1 B1 B5 B10 -96.23(14) . . . . ?
C1 B1 B6 B5 39.34(12) . . . . ?
C1 B1 B6 B7 -98.39(14) . . . . ?
C1 B1 B6 B10 2.24(16) . . . . ?
C1 B1 B6 B11 -61.13(15) . . . . ?
C1 B1 B7 B2 -39.51(12) . . . . ?
C1 B1 B7 B6 99.01(14) . . . . ?
C1 B1 B7 B8 -2.26(17) . . . . ?
C1 B1 B7 B11 61.28(16) . . . . ?
C1 B2 B3 B4 32.85(12) . . . . ?
C1 B2 B3 B8 134.12(13) . . . . ?
C1 B2 B3 B9 96.19(14) . . . . ?
C1 B2 B7 B1 39.37(12) . . . . ?
C1 B2 B7 B6 2.30(17) . . . . ?
C1 B2 B7 B8 -98.74(14) . . . . ?
C1 B2 B7 B11 -61.51(16) . . . . ?
C1 B2 B8 B3 -39.19(12) . . . . ?
C1 B2 B8 B7 98.56(13) . . . . ?
C1 B2 B8 B9 -1.86(16) . . . . ?
C1 B2 B8 B11 61.65(15) . . . . ?
C1 B3 B4 B5 32.92(12) . . . . ?
C1 B3 B4 B9 134.13(13) . . . . ?
C1 B3 B4 B10 96.28(15) . . . . ?
C1 B3 B8 B2 39.45(12) . . . . ?
C1 B3 B8 B7 1.87(17) . . . . ?
C1 B3 B8 B9 -98.60(14) . . . . ?
C1 B3 B8 B11 -61.02(17) . . . . ?
C1 B3 B9 B4 -39.25(12) . . . . ?
C1 B3 B9 B8 99.06(14) . . . . ?
C1 B3 B9 B10 -1.82(16) . . . . ?
C1 B3 B9 B11 61.72(15) . . . . ?
C1 B4 B5 B1 32.77(12) . . . . ?
C1 B4 B5 B6 96.11(14) . . . . ?
C1 B4 B5 B10 133.93(13) . . . . ?
C1 B4 B9 B3 39.30(12) . . . . ?
C1 B4 B9 B8 2.22(17) . . . . ?
C1 B4 B9 B10 -98.71(14) . . . . ?
C1 B4 B9 B11 -60.97(16) . . . . ?
C1 B4 B10 B5 -39.51(12) . . . . ?
C1 B4 B10 B6 -2.05(17) . . . . ?
C1 B4 B10 B9 98.85(14) . . . . ?
C1 B4 B10 B11 61.21(17) . . . . ?
C1 B5 B6 B1 -39.28(12) . . . . ?
C1 B5 B6 B7 -1.67(18) . . . . ?
C1 B5 B6 B10 98.75(14) . . . . ?
C1 B5 B6 B11 61.14(16) . . . . ?
C1 B5 B10 B4 39.42(12) . . . . ?
C1 B5 B10 B6 -98.71(13) . . . . ?
C1 B5 B10 B9 2.35(16) . . . . ?
C1 B5 B10 B11 -61.13(16) . . . . ?
C3 C4 C5 C6 176.00(14) . . . . ?
C3 C4 C9 C8 -176.67(15) . . . . ?
C4 C5 C6 C7 1.2(2) . . . . ?
C5 C4 C9 C8 0.4(2) . . . . ?
C5 C6 C7 C8 -0.9(2) . . . . ?
C5 C6 C7 C10 178.82(15) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C6 C7 C10 O002 -4.2(3) . . . . ?
C7 C8 C9 C4 -0.1(3) . . . . ?
C8 C7 C10 O002 175.58(17) . . . . ?
C9 C4 C5 C6 -1.0(2) . . . . ?
C10 C7 C8 C9 -179.41(15) . . . . ?
B1 C1 B2 B3 -142.84(14) . . . . ?
B1 C1 B2 B7 -40.13(13) . . . . ?
B1 C1 B2 B8 -102.98(14) . . . . ?
B1 C1 B3 B2 36.38(14) . . . . ?
B1 C1 B3 B4 -106.46(15) . . . . ?
B1 C1 B3 B8 -3.59(19) . . . . ?
B1 C1 B3 B9 -66.60(17) . . . . ?
B1 C1 B4 B3 106.53(15) . . . . ?
B1 C1 B4 B5 -36.31(13) . . . . ?
B1 C1 B4 B9 66.57(17) . . . . ?
B1 C1 B4 B10 3.75(18) . . . . ?
B1 C1 B5 B4 142.88(14) . . . . ?
B1 C1 B5 B6 39.91(13) . . . . ?
B1 C1 B5 B10 102.77(14) . . . . ?
B1 B2 B3 C1 -32.70(12) . . . . ?
B1 B2 B3 B4 0.15(18) . . . . ?
B1 B2 B3 B8 101.42(14) . . . . ?
B1 B2 B3 B9 63.50(16) . . . . ?
B1 B2 B7 B6 -37.07(13) . . . . ?
B1 B2 B7 B8 -138.11(13) . . . . ?
B1 B2 B7 B11 -100.88(14) . . . . ?
B1 B2 B8 B3 -100.22(14) . . . . ?
B1 B2 B8 B7 37.53(12) . . . . ?
B1 B2 B8 B9 -62.89(16) . . . . ?
B1 B2 B8 B11 0.62(16) . . . . ?
B1 B5 B6 B7 37.61(13) . . . . ?
B1 B5 B6 B10 138.03(14) . . . . ?
B1 B5 B6 B11 100.41(14) . . . . ?
B1 B5 B10 B4 100.61(14) . . . . ?
B1 B5 B10 B6 -37.51(12) . . . . ?
B1 B5 B10 B9 63.54(16) . . . . ?
B1 B5 B10 B11 0.06(18) . . . . ?
B1 B6 B7 B2 37.31(13) . . . . ?
B1 B6 B7 B8 100.47(14) . . . . ?
B1 B6 B7 B11 137.92(13) . . . . ?
B1 B6 B10 B4 -0.12(17) . . . . ?
B1 B6 B10 B5 37.41(12) . . . . ?
B1 B6 B10 B9 -63.24(16) . . . . ?
B1 B6 B10 B11 -100.40(14) . . . . ?
B1 B6 B11 C2 -145.17(14) . . . . ?
B1 B6 B11 B7 -37.38(12) . . . . ?
B1 B6 B11 B8 0.15(16) . . . . ?
B1 B6 B11 B9 63.64(16) . . . . ?
B1 B6 B11 B10 100.55(14) . . . . ?
B1 B7 B8 B2 -37.58(12) . . . . ?
B1 B7 B8 B3 0.25(17) . . . . ?
B1 B7 B8 B9 63.24(16) . . . . ?
B1 B7 B8 B11 100.82(13) . . . . ?
B1 B7 B11 C2 147.20(14) . . . . ?
B1 B7 B11 B6 37.50(12) . . . . ?
B1 B7 B11 B8 -100.78(13) . . . . ?
B1 B7 B11 B9 -63.16(16) . . . . ?
B1 B7 B11 B10 -0.07(17) . . . . ?
B2 C1 B1 B5 142.72(14) . . . . ?
B2 C1 B1 B6 102.63(14) . . . . ?
B2 C1 B1 B7 40.03(12) . . . . ?
B2 C1 B3 B4 -142.84(14) . . . . ?
B2 C1 B3 B8 -39.98(12) . . . . ?
B2 C1 B3 B9 -102.99(13) . . . . ?
B2 C1 B4 B3 36.28(13) . . . . ?
B2 C1 B4 B5 -106.56(15) . . . . ?
B2 C1 B4 B9 -3.68(18) . . . . ?
B2 C1 B4 B10 -66.50(17) . . . . ?
B2 C1 B5 B1 -36.52(14) . . . . ?
B2 C1 B5 B4 106.36(15) . . . . ?
B2 C1 B5 B6 3.39(19) . . . . ?
B2 C1 B5 B10 66.24(17) . . . . ?
B2 B1 B5 C1 32.96(12) . . . . ?
B2 B1 B5 B4 0.19(18) . . . . ?
B2 B1 B5 B6 -101.12(14) . . . . ?
B2 B1 B5 B10 -63.27(17) . . . . ?
B2 B1 B6 B5 100.71(14) . . . . ?
B2 B1 B6 B7 -37.03(12) . . . . ?
B2 B1 B6 B10 63.60(15) . . . . ?
B2 B1 B6 B11 0.23(17) . . . . ?
B2 B1 B7 B6 138.53(14) . . . . ?
B2 B1 B7 B8 37.25(12) . . . . ?
B2 B1 B7 B11 100.79(14) . . . . ?
B2 B3 B4 C1 -32.95(12) . . . . ?
B2 B3 B4 B5 -0.04(18) . . . . ?
B2 B3 B4 B9 101.18(14) . . . . ?
B2 B3 B4 B10 63.33(17) . . . . ?
B2 B3 B8 B7 -37.57(12) . . . . ?
B2 B3 B8 B9 -138.05(14) . . . . ?
B2 B3 B8 B11 -100.47(14) . . . . ?
B2 B3 B9 B4 -100.75(15) . . . . ?
B2 B3 B9 B8 37.56(13) . . . . ?
B2 B3 B9 B10 -63.32(16) . . . . ?
B2 B3 B9 B11 0.22(17) . . . . ?
B2 B7 B8 B3 37.82(13) . . . . ?
B2 B7 B8 B9 100.82(14) . . . . ?
B2 B7 B8 B11 138.40(13) . . . . ?
B2 B7 B11 C2 -149.03(14) . . . . ?
B2 B7 B11 B6 101.27(14) . . . . ?
B2 B7 B11 B8 -37.01(12) . . . . ?
B2 B7 B11 B9 0.61(17) . . . . ?
B2 B7 B11 B10 63.70(16) . . . . ?
B2 B8 B9 B3 -37.60(13) . . . . ?
B2 B8 B9 B4 -0.23(17) . . . . ?
B2 B8 B9 B10 63.00(16) . . . . ?
B2 B8 B9 B11 100.37(14) . . . . ?
B2 B8 B11 C2 144.07(15) . . . . ?
B2 B8 B11 B6 -0.47(16) . . . . ?
B2 B8 B11 B7 36.97(12) . . . . ?
B2 B8 B11 B9 -100.98(14) . . . . ?
B2 B8 B11 B10 -63.91(16) . . . . ?
B3 C1 B1 B2 -36.31(14) . . . . ?
B3 C1 B1 B5 106.41(15) . . . . ?
B3 C1 B1 B6 66.33(17) . . . . ?
B3 C1 B1 B7 3.73(18) . . . . ?
B3 C1 B2 B1 142.84(14) . . . . ?
B3 C1 B2 B7 102.71(14) . . . . ?
B3 C1 B2 B8 39.86(12) . . . . ?
B3 C1 B4 B5 -142.84(13) . . . . ?
B3 C1 B4 B9 -39.96(12) . . . . ?
B3 C1 B4 B10 -102.77(14) . . . . ?
B3 C1 B5 B1 -106.56(15) . . . . ?
B3 C1 B5 B4 36.32(13) . . . . ?
B3 C1 B5 B6 -66.65(17) . . . . ?
B3 C1 B5 B10 -3.79(17) . . . . ?
B3 B2 B7 B1 100.41(14) . . . . ?
B3 B2 B7 B6 63.33(17) . . . . ?
B3 B2 B7 B8 -37.70(12) . . . . ?
B3 B2 B7 B11 -0.48(17) . . . . ?
B3 B2 B8 B7 137.75(14) . . . . ?
B3 B2 B8 B9 37.33(13) . . . . ?
B3 B2 B8 B11 100.84(14) . . . . ?
B3 B4 B5 C1 -32.86(12) . . . . ?
B3 B4 B5 B1 -0.09(18) . . . . ?
B3 B4 B5 B6 63.24(17) . . . . ?
B3 B4 B5 B10 101.06(14) . . . . ?
B3 B4 B9 B8 -37.08(12) . . . . ?
B3 B4 B9 B10 -138.01(14) . . . . ?
B3 B4 B9 B11 -100.27(14) . . . . ?
B3 B4 B10 B5 -100.78(15) . . . . ?
B3 B4 B10 B6 -63.31(17) . . . . ?
B3 B4 B10 B9 37.58(13) . . . . ?
B3 B4 B10 B11 -0.06(19) . . . . ?
B3 B8 B9 B4 37.37(13) . . . . ?
B3 B8 B9 B10 100.60(14) . . . . ?
B3 B8 B9 B11 137.97(14) . . . . ?
B3 B8 B11 C2 -152.32(15) . . . . ?
B3 B8 B11 B6 63.13(16) . . . . ?
B3 B8 B11 B7 100.58(14) . . . . ?
B3 B8 B11 B9 -37.37(13) . . . . ?
B3 B8 B11 B10 -0.31(18) . . . . ?
B3 B9 B10 B4 -37.63(13) . . . . ?
B3 B9 B10 B5 -0.34(17) . . . . ?
B3 B9 B10 B6 63.13(16) . . . . ?
B3 B9 B10 B11 100.20(14) . . . . ?
B3 B9 B11 C2 146.66(15) . . . . ?
B3 B9 B11 B6 -64.07(16) . . . . ?
B3 B9 B11 B7 -0.51(17) . . . . ?
B3 B9 B11 B8 37.23(12) . . . . ?
B3 B9 B11 B10 -101.10(14) . . . . ?
B4 C1 B1 B2 -106.47(15) . . . . ?
B4 C1 B1 B5 36.25(14) . . . . ?
B4 C1 B1 B6 -3.84(18) . . . . ?
B4 C1 B1 B7 -66.44(16) . . . . ?
B4 C1 B2 B1 106.52(16) . . . . ?
B4 C1 B2 B3 -36.32(14) . . . . ?
B4 C1 B2 B7 66.39(17) . . . . ?
B4 C1 B2 B8 3.54(18) . . . . ?
B4 C1 B3 B2 142.84(14) . . . . ?
B4 C1 B3 B8 102.87(14) . . . . ?
B4 C1 B3 B9 39.86(12) . . . . ?
B4 C1 B5 B1 -142.88(14) . . . . ?
B4 C1 B5 B6 -102.97(14) . . . . ?
B4 C1 B5 B10 -40.11(12) . . . . ?
B4 B3 B8 B2 100.74(15) . . . . ?
B4 B3 B8 B7 63.17(17) . . . . ?
B4 B3 B8 B9 -37.31(13) . . . . ?
B4 B3 B8 B11 0.27(18) . . . . ?
B4 B3 B9 B8 138.31(14) . . . . ?
B4 B3 B9 B10 37.43(12) . . . . ?
B4 B3 B9 B11 100.97(14) . . . . ?
B4 B5 B6 B1 -100.50(15) . . . . ?
B4 B5 B6 B7 -62.88(17) . . . . ?
B4 B5 B6 B10 37.54(13) . . . . ?
B4 B5 B6 B11 -0.08(18) . . . . ?
B4 B5 B10 B6 -138.12(14) . . . . ?
B4 B5 B10 B9 -37.07(12) . . . . ?
B4 B5 B10 B11 -100.55(14) . . . . ?
B4 B9 B10 B5 37.29(13) . . . . ?
B4 B9 B10 B6 100.76(15) . . . . ?
B4 B9 B10 B11 137.83(14) . . . . ?
B4 B9 B11 C2 -149.78(15) . . . . ?
B4 B9 B11 B6 -0.52(17) . . . . ?
B4 B9 B11 B7 63.04(16) . . . . ?
B4 B9 B11 B8 100.79(15) . . . . ?
B4 B9 B11 B10 -37.55(13) . . . . ?
B4 B10 B11 C2 151.43(16) . . . . ?
B4 B10 B11 B6 -101.11(15) . . . . ?
B4 B10 B11 B7 -63.48(17) . . . . ?
B4 B10 B11 B8 0.22(18) . . . . ?
B4 B10 B11 B9 37.43(13) . . . . ?
B5 C1 B1 B2 -142.72(14) . . . . ?
B5 C1 B1 B6 -40.08(12) . . . . ?
B5 C1 B1 B7 -102.68(14) . . . . ?
B5 C1 B2 B1 36.50(14) . . . . ?
B5 C1 B2 B3 -106.34(15) . . . . ?
B5 C1 B2 B7 -3.63(18) . . . . ?
B5 C1 B2 B8 -66.48(17) . . . . ?
B5 C1 B3 B2 106.57(14) . . . . ?
B5 C1 B3 B4 -36.27(13) . . . . ?
B5 C1 B3 B8 66.59(17) . . . . ?
B5 C1 B3 B9 3.58(17) . . . . ?
B5 C1 B4 B3 142.84(13) . . . . ?
B5 C1 B4 B9 102.88(14) . . . . ?
B5 C1 B4 B10 40.06(12) . . . . ?
B5 B1 B2 C1 -32.93(12) . . . . ?
B5 B1 B2 B3 -0.21(18) . . . . ?
B5 B1 B2 B7 100.90(15) . . . . ?
B5 B1 B2 B8 63.05(16) . . . . ?
B5 B1 B6 B7 -137.74(14) . . . . ?
B5 B1 B6 B10 -37.10(12) . . . . ?
B5 B1 B6 B11 -100.47(14) . . . . ?
B5 B1 B7 B2 -100.69(14) . . . . ?
B5 B1 B7 B6 37.84(13) . . . . ?
B5 B1 B7 B8 -63.43(16) . . . . ?
B5 B1 B7 B11 0.10(17) . . . . ?
B5 B4 B9 B3 100.74(15) . . . . ?
B5 B4 B9 B8 63.66(17) . . . . ?
B5 B4 B9 B10 -37.27(13) . . . . ?
B5 B4 B9 B11 0.47(18) . . . . ?
B5 B4 B10 B6 37.47(12) . . . . ?
B5 B4 B10 B9 138.36(14) . . . . ?
B5 B4 B10 B11 100.72(14) . . . . ?
B5 B6 B7 B1 -37.72(13) . . . . ?
B5 B6 B7 B2 -0.41(18) . . . . ?
B5 B6 B7 B8 62.75(17) . . . . ?
B5 B6 B7 B11 100.21(14) . . . . ?
B5 B6 B10 B4 -37.54(13) . . . . ?
B5 B6 B10 B9 -100.66(14) . . . . ?
B5 B6 B10 B11 -137.82(14) . . . . ?
B5 B6 B11 C2 151.55(14) . . . . ?
B5 B6 B11 B7 -100.66(14) . . . . ?
B5 B6 B11 B8 -63.13(16) . . . . ?
B5 B6 B11 B9 0.37(17) . . . . ?
B5 B6 B11 B10 37.27(12) . . . . ?
B5 B10 B11 C2 -145.09(16) . . . . ?
B5 B10 B11 B6 -37.63(13) . . . . ?
B5 B10 B11 B7 0.00(17) . . . . ?
B5 B10 B11 B8 63.71(17) . . . . ?
B5 B10 B11 B9 100.92(15) . . . . ?
B6 B1 B2 C1 -96.51(14) . . . . ?
B6 B1 B2 B3 -63.80(16) . . . . ?
B6 B1 B2 B7 37.31(12) . . . . ?
B6 B1 B2 B8 -0.53(17) . . . . ?
B6 B1 B5 C1 134.09(14) . . . . ?
B6 B1 B5 B4 101.31(14) . . . . ?
B6 B1 B5 B10 37.86(13) . . . . ?
B6 B1 B7 B2 -138.53(14) . . . . ?
B6 B1 B7 B8 -101.27(14) . . . . ?
B6 B1 B7 B11 -37.73(12) . . . . ?
B6 B5 B10 B4 138.12(14) . . . . ?
B6 B5 B10 B9 101.06(14) . . . . ?
B6 B5 B10 B11 37.57(12) . . . . ?
B6 B7 B8 B2 -100.86(14) . . . . ?
B6 B7 B8 B3 -63.03(16) . . . . ?
B6 B7 B8 B9 -0.04(17) . . . . ?
B6 B7 B8 B11 37.54(12) . . . . ?
B6 B7 B11 C2 109.70(16) . . . . ?
B6 B7 B11 B8 -138.28(13) . . . . ?
B6 B7 B11 B9 -100.66(13) . . . . ?
B6 B7 B11 B10 -37.57(12) . . . . ?
B6 B10 B11 C2 -107.46(18) . . . . ?
B6 B10 B11 B7 37.63(12) . . . . ?
B6 B10 B11 B8 101.34(14) . . . . ?
B6 B10 B11 B9 138.55(14) . . . . ?
B7 B1 B2 C1 -133.83(14) . . . . ?
B7 B1 B2 B3 -101.11(14) . . . . ?
B7 B1 B2 B8 -37.85(12) . . . . ?
B7 B1 B5 C1 96.13(14) . . . . ?
B7 B1 B5 B4 63.35(16) . . . . ?
B7 B1 B5 B6 -37.96(13) . . . . ?
B7 B1 B5 B10 -0.10(18) . . . . ?
B7 B1 B6 B5 137.74(14) . . . . ?
B7 B1 B6 B10 100.63(14) . . . . ?
B7 B1 B6 B11 37.27(12) . . . . ?
B7 B2 B3 C1 -96.04(14) . . . . ?
B7 B2 B3 B4 -63.18(16) . . . . ?
B7 B2 B3 B8 38.08(12) . . . . ?
B7 B2 B3 B9 0.16(18) . . . . ?
B7 B2 B8 B3 -137.75(14) . . . . ?
B7 B2 B8 B9 -100.42(13) . . . . ?
B7 B2 B8 B11 -36.91(12) . . . . ?
B7 B6 B10 B4 62.96(16) . . . . ?
B7 B6 B10 B5 100.50(14) . . . . ?
B7 B6 B10 B9 -0.16(17) . . . . ?
B7 B6 B10 B11 -37.32(12) . . . . ?
B7 B6 B11 C2 -107.79(16) . . . . ?
B7 B6 B11 B8 37.53(12) . . . . ?
B7 B6 B11 B9 101.03(14) . . . . ?
B7 B6 B11 B10 137.93(13) . . . . ?
B7 B8 B9 B3 -100.65(14) . . . . ?
B7 B8 B9 B4 -63.28(16) . . . . ?
B7 B8 B9 B10 -0.06(17) . . . . ?
B7 B8 B9 B11 37.32(12) . . . . ?
B7 B8 B11 C2 107.10(17) . . . . ?
B7 B8 B11 B6 -37.45(12) . . . . ?
B7 B8 B11 B9 -137.95(13) . . . . ?
B7 B8 B11 B10 -100.88(14) . . . . ?
B8 B2 B3 C1 -134.12(13) . . . . ?
B8 B2 B3 B4 -101.27(14) . . . . ?
B8 B2 B3 B9 -37.93(12) . . . . ?
B8 B2 B7 B1 138.11(13) . . . . ?
B8 B2 B7 B6 101.04(14) . . . . ?
B8 B2 B7 B11 37.23(12) . . . . ?
B8 B3 B4 C1 -96.41(14) . . . . ?
B8 B3 B4 B5 -63.50(17) . . . . ?
B8 B3 B4 B9 37.72(13) . . . . ?
B8 B3 B4 B10 -0.14(19) . . . . ?
B8 B3 B9 B4 -138.31(14) . . . . ?
B8 B3 B9 B10 -100.88(14) . . . . ?
B8 B3 B9 B11 -37.34(12) . . . . ?
B8 B7 B11 C2 -112.02(16) . . . . ?
B8 B7 B11 B6 138.28(13) . . . . ?
B8 B7 B11 B9 37.62(12) . . . . ?
B8 B7 B11 B10 100.71(13) . . . . ?
B8 B9 B10 B4 -100.63(15) . . . . ?
B8 B9 B10 B5 -63.33(16) . . . . ?
B8 B9 B10 B6 0.14(17) . . . . ?
B8 B9 B10 B11 37.20(12) . . . . ?
B8 B9 B11 C2 109.43(17) . . . . ?
B8 B9 B11 B6 -101.31(14) . . . . ?
B8 B9 B11 B7 -37.75(12) . . . . ?
B8 B9 B11 B10 -138.34(14) . . . . ?
B9 B3 B4 C1 -134.13(13) . . . . ?
B9 B3 B4 B5 -101.22(14) . . . . ?
B9 B3 B4 B10 -37.85(13) . . . . ?
B9 B3 B8 B2 138.05(14) . . . . ?
B9 B3 B8 B7 100.48(14) . . . . ?
B9 B3 B8 B11 37.58(13) . . . . ?
B9 B4 B5 C1 -96.35(14) . . . . ?
B9 B4 B5 B1 -63.58(17) . . . . ?
B9 B4 B5 B6 -0.24(18) . . . . ?
B9 B4 B5 B10 37.58(13) . . . . ?
B9 B4 B10 B5 -138.36(14) . . . . ?
B9 B4 B10 B6 -100.89(14) . . . . ?
B9 B4 B10 B11 -37.64(13) . . . . ?
B9 B8 B11 C2 -114.95(18) . . . . ?
B9 B8 B11 B6 100.50(14) . . . . ?
B9 B8 B11 B7 137.95(13) . . . . ?
B9 B8 B11 B10 37.06(13) . . . . ?
B9 B10 B11 C2 113.99(19) . . . . ?
B9 B10 B11 B6 -138.55(14) . . . . ?
B9 B10 B11 B7 -100.92(14) . . . . ?
B9 B10 B11 B8 -37.21(13) . . . . ?
B10 B4 B5 C1 -133.93(13) . . . . ?
B10 B4 B5 B1 -101.16(14) . . . . ?
B10 B4 B5 B6 -37.82(13) . . . . ?
B10 B4 B9 B3 138.01(14) . . . . ?
B10 B4 B9 B8 100.93(14) . . . . ?
B10 B4 B9 B11 37.74(13) . . . . ?
B10 B5 B6 B1 -138.03(14) . . . . ?
B10 B5 B6 B7 -100.42(14) . . . . ?
B10 B5 B6 B11 -37.62(12) . . . . ?
B10 B6 B7 B1 -100.35(14) . . . . ?
B10 B6 B7 B2 -63.04(17) . . . . ?
B10 B6 B7 B8 0.12(17) . . . . ?
B10 B6 B7 B11 37.58(12) . . . . ?
B10 B6 B11 C2 114.28(17) . . . . ?
B10 B6 B11 B7 -137.93(13) . . . . ?
B10 B6 B11 B8 -100.40(13) . . . . ?
B10 B6 B11 B9 -36.90(12) . . . . ?
B10 B9 B11 C2 -112.23(17) . . . . ?
B10 B9 B11 B6 37.03(13) . . . . ?
B10 B9 B11 B7 100.59(14) . . . . ?
B10 B9 B11 B8 138.34(14) . . . . ?
B11 B6 B7 B1 -137.92(13) . . . . ?
B11 B6 B7 B2 -100.61(14) . . . . ?
B11 B6 B7 B8 -37.45(12) . . . . ?
B11 B6 B10 B4 100.28(14) . . . . ?
B11 B6 B10 B5 137.82(14) . . . . ?
B11 B6 B10 B9 37.16(12) . . . . ?
B11 B7 B8 B2 -138.40(13) . . . . ?
B11 B7 B8 B3 -100.57(14) . . . . ?
B11 B7 B8 B9 -37.58(12) . . . . ?
B11 B8 B9 B3 -137.97(14) . . . . ?
B11 B8 B9 B4 -100.60(14) . . . . ?
B11 B8 B9 B10 -37.38(12) . . . . ?
B11 B9 B10 B4 -137.83(14) . . . . ?
B11 B9 B10 B5 -100.53(14) . . . . ?
B11 B9 B10 B6 -37.06(13) . . . . ?
C11 N1 C13 C14 58.6(2) . . . . ?
C11 N1 C15 C16 174.67(14) . . . . ?
C11 N1 C17 C18 -59.3(2) . . . . ?
C13 N1 C11 C12 58.6(2) . . . . ?
C13 N1 C15 C16 -65.00(18) . . . . ?
C13 N1 C17 C18 -179.73(16) . . . . ?
C15 N1 C11 C12 179.37(15) . . . . ?
C15 N1 C13 C14 -58.95(19) . . . . ?
C15 N1 C17 C18 58.89(19) . . . . ?
C17 N1 C11 C12 -59.1(2) . . . . ?
C17 N1 C13 C14 179.46(15) . . . . ?
C17 N1 C15 C16 53.31(18) . . . . ?

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

data_mo_220114_pph3_0m
_database_code_depnum_ccdc_archive 'CCDC 2144907'
loop_
_audit_author_name
_audit_author_address
'Simon Duttwyler' 'Zhejiang University'
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2022-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C21 H26 B11 P), C3 H6 O'
_chemical_formula_sum            'C45 H58 B22 O P2'
_chemical_formula_weight         914.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.0811(11)
_cell_length_b                   12.8344(4)
_cell_length_c                   13.7547(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.944(2)
_cell_angle_gamma                90
_cell_volume                     5356.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8956
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1224 before and 0.0460 after correction.
The Ratio of minimum to maximum transmission is 0.9282.
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    1.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21870
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.108
_diffrn_reflns_theta_min         2.176
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4934
_reflns_number_total             5903
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5903
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+3.8889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1180
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C24
 1.53 with sigma of 0.02
 C23-C22
 1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim C22 \\sim C23 \\sim C24: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O1(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C23(0.5) C24(0.5)
 H24A(0.5) H24B(0.5) H24C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
5.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
5.c Boron cage BH refined with riding coordinates:
 C1(H1), B1(H1A), B2(H2), B3(H3), B4(H4), B5(H5A), B6(H6A), B7(H7A), B8(H8A),
 B9(H9A), 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
P1 P 0.34081(2) 0.55328(3) 0.41408(3) 0.02422(11) Uani 1 1 d . . . . .
C1 C 0.40926(5) -0.00740(12) 0.35998(13) 0.0374(4) Uani 1 1 d . . . . .
H1 H 0.422296 -0.087465 0.354983 0.045 Uiso 1 1 calc R . . . .
C2 C 0.35667(5) 0.33395(10) 0.38326(11) 0.0264(3) Uani 1 1 d . . . . .
C3 C 0.34678(5) 0.42313(11) 0.39118(11) 0.0300(3) Uani 1 1 d . . . . .
C4 C 0.30041(5) 0.56664(10) 0.47715(11) 0.0250(3) Uani 1 1 d . . . . .
C5 C 0.25856(5) 0.52331(12) 0.43138(11) 0.0317(3) Uani 1 1 d . . . . .
H5 H 0.251808 0.488524 0.367155 0.038 Uiso 1 1 calc R . . . .
C6 C 0.22716(5) 0.53117(12) 0.47959(12) 0.0352(3) Uani 1 1 d . . . . .
H6 H 0.198745 0.501821 0.448575 0.042 Uiso 1 1 calc R . . . .
C7 C 0.23700(5) 0.58183(13) 0.57323(12) 0.0358(3) Uani 1 1 d . . . . .
H7 H 0.215355 0.586823 0.606524 0.043 Uiso 1 1 calc R . . . .
C8 C 0.27821(5) 0.62516(14) 0.61841(13) 0.0387(4) Uani 1 1 d . . . . .
H8 H 0.284711 0.660077 0.682521 0.046 Uiso 1 1 calc R . . . .
C9 C 0.31018(5) 0.61800(12) 0.57072(12) 0.0328(3) Uani 1 1 d . . . . .
H9 H 0.338475 0.647956 0.601819 0.039 Uiso 1 1 calc R . . . .
C10 C 0.32432(5) 0.62292(11) 0.29483(11) 0.0287(3) Uani 1 1 d . . . . .
C11 C 0.28683(5) 0.68408(12) 0.26410(13) 0.0364(4) Uani 1 1 d . . . . .
H11 H 0.268020 0.688009 0.304947 0.044 Uiso 1 1 calc R . . . .
C12 C 0.27697(6) 0.73984(15) 0.17259(14) 0.0489(5) Uani 1 1 d . . . . .
H12 H 0.251112 0.781506 0.150589 0.059 Uiso 1 1 calc R . . . .
C13 C 0.30420(7) 0.73512(14) 0.11409(13) 0.0502(5) Uani 1 1 d . . . . .
H13 H 0.297499 0.774588 0.052493 0.060 Uiso 1 1 calc R . . . .
C14 C 0.34124(8) 0.67349(16) 0.14410(15) 0.0583(6) Uani 1 1 d . . . . .
H14 H 0.359819 0.669829 0.102687 0.070 Uiso 1 1 calc R . . . .
C15 C 0.35155(7) 0.61682(14) 0.23428(14) 0.0502(5) Uani 1 1 d . . . . .
H15 H 0.377076 0.573976 0.254784 0.060 Uiso 1 1 calc R . . . .
C16 C 0.39311(5) 0.60238(11) 0.49150(11) 0.0278(3) Uani 1 1 d . . . . .
C17 C 0.39997(5) 0.70973(12) 0.49636(13) 0.0365(3) Uani 1 1 d . . . . .
H17 H 0.377071 0.755414 0.458968 0.044 Uiso 1 1 calc R . . . .
C18 C 0.44022(6) 0.74949(14) 0.55582(14) 0.0437(4) Uani 1 1 d . . . . .
H18 H 0.444975 0.822653 0.559510 0.052 Uiso 1 1 calc R . . . .
C19 C 0.47325(6) 0.68350(16) 0.60941(14) 0.0477(4) Uani 1 1 d . . . . .
H19 H 0.500893 0.711206 0.649946 0.057 Uiso 1 1 calc R . . . .
C20 C 0.46671(6) 0.57728(17) 0.60500(18) 0.0585(5) Uani 1 1 d . . . . .
H20 H 0.489827 0.532259 0.642634 0.070 Uiso 1 1 calc R . . . .
C21 C 0.42653(6) 0.53564(14) 0.54587(15) 0.0453(4) Uani 1 1 d . . . . .
H21 H 0.422000 0.462396 0.542715 0.054 Uiso 1 1 calc R . . . .
B1 B 0.35464(6) 0.01434(13) 0.29864(15) 0.0372(4) Uani 1 1 d . . . . .
H1A H 0.330635 -0.045302 0.253459 0.045 Uiso 1 1 calc R . . . .
B2 B 0.39541(7) 0.06815(14) 0.25212(15) 0.0417(5) Uani 1 1 d . . . . .
H2 H 0.398214 0.043904 0.176267 0.050 Uiso 1 1 calc R . . . .
B3 B 0.44273(6) 0.09501(15) 0.35896(17) 0.0413(4) Uani 1 1 d . . . . .
H3 H 0.476708 0.088578 0.353420 0.050 Uiso 1 1 calc R . . . .
B4 B 0.43102(6) 0.05791(14) 0.47240(15) 0.0365(4) Uani 1 1 d . . . . .
H4 H 0.457326 0.027094 0.541679 0.044 Uiso 1 1 calc R . . . .
B5 B 0.37663(6) 0.00832(13) 0.43460(14) 0.0325(4) Uani 1 1 d . . . . .
H5A H 0.367042 -0.055338 0.478871 0.039 Uiso 1 1 calc R . . . .
B6 B 0.33987(5) 0.10947(12) 0.37482(14) 0.0307(4) Uani 1 1 d . . . . .
H6A H 0.305810 0.114568 0.380039 0.037 Uiso 1 1 calc R . . . .
B7 B 0.35161(6) 0.14659(13) 0.26086(13) 0.0332(4) Uani 1 1 d . . . . .
H7A H 0.325255 0.176014 0.190948 0.040 Uiso 1 1 calc R . . . .
B8 B 0.40651(6) 0.19694(14) 0.29871(14) 0.0333(4) Uani 1 1 d . . . . .
H8A H 0.416394 0.259655 0.253934 0.040 Uiso 1 1 calc R . . . .
B9 B 0.42873(6) 0.19056(14) 0.43605(14) 0.0332(4) Uani 1 1 d . . . . .
H9A H 0.453245 0.248987 0.481685 0.040 Uiso 1 1 calc R . . . .
B10 B 0.38748(6) 0.13646(13) 0.48288(13) 0.0307(4) Uani 1 1 d . . . . .
H10 H 0.384786 0.159369 0.559190 0.037 Uiso 1 1 calc R . . . .
B11 B 0.37231(5) 0.22126(11) 0.37471(12) 0.0240(3) Uani 1 1 d . . . . .
O1 O 0.47521(17) 0.3639(3) 0.7353(4) 0.1101(15) Uani 0.5 1 d . U P A -1
C22 C 0.5328(2) 0.2774(12) 0.7125(8) 0.152(4) Uani 0.5 1 d D U P A -1
H22A H 0.525006 0.303172 0.641771 0.228 Uiso 0.5 1 calc GR . P A -1
H22B H 0.542798 0.204919 0.715170 0.228 Uiso 0.5 1 calc GR . P A -1
H22C H 0.556509 0.320335 0.757552 0.228 Uiso 0.5 1 calc GR . P A -1
C23 C 0.4952(6) 0.2826(3) 0.7459(13) 0.069(2) Uani 0.5 1 d D U P A -1
C24 C 0.4747(3) 0.1908(6) 0.7713(7) 0.130(4) Uani 0.5 1 d D U P A -1
H24A H 0.484586 0.181694 0.846103 0.195 Uiso 0.5 1 calc GR . P A -1
H24B H 0.482947 0.129549 0.739239 0.195 Uiso 0.5 1 calc GR . P A -1
H24C H 0.442568 0.199144 0.745879 0.195 Uiso 0.5 1 calc GR . P A -1


_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
P1 C3 1.7220(14) . ?
P1 C4 1.7866(14) . ?
P1 C10 1.7904(14) . ?
P1 C16 1.7849(15) . ?
C1 H1 1.1200 . ?
C1 B1 1.703(2) . ?
C1 B2 1.706(3) . ?
C1 B3 1.700(3) . ?
C1 B4 1.697(3) . ?
C1 B5 1.699(2) . ?
C2 C3 1.202(2) . ?
C2 B11 1.548(2) . ?
C4 C5 1.400(2) . ?
C4 C9 1.388(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(2) . ?
C10 C15 1.391(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.368(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(2) . ?
C16 C21 1.386(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9500 . ?
B1 H1A 1.1200 . ?
B1 B2 1.772(3) . ?
B1 B5 1.773(3) . ?
B1 B6 1.771(3) . ?
B1 B7 1.769(2) . ?
B2 H2 1.1200 . ?
B2 B3 1.771(3) . ?
B2 B7 1.764(3) . ?
B2 B8 1.767(3) . ?
B3 H3 1.1200 . ?
B3 B4 1.784(3) . ?
B3 B8 1.767(3) . ?
B3 B9 1.772(3) . ?
B4 H4 1.1200 . ?
B4 B5 1.770(3) . ?
B4 B9 1.769(2) . ?
B4 B10 1.766(2) . ?
B5 H5A 1.1200 . ?
B5 B6 1.767(2) . ?
B5 B10 1.765(2) . ?
B6 H6A 1.1200 . ?
B6 B7 1.791(3) . ?
B6 B10 1.785(2) . ?
B6 B11 1.773(2) . ?
B7 H7A 1.1200 . ?
B7 B8 1.788(3) . ?
B7 B11 1.771(2) . ?
B8 H8A 1.1200 . ?
B8 B9 1.791(3) . ?
B8 B11 1.772(2) . ?
B9 H9A 1.1200 . ?
B9 B10 1.789(2) . ?
B9 B11 1.775(2) . ?
B10 H10 1.1200 . ?
B10 B11 1.779(2) . ?
O1 C23 1.208(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.425(13) . ?
C23 C24 1.447(8) . ?
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
C3 P1 C4 108.86(7) . . ?
C3 P1 C10 109.52(7) . . ?
C3 P1 C16 108.23(7) . . ?
C4 P1 C10 110.60(7) . . ?
C16 P1 C4 111.46(7) . . ?
C16 P1 C10 108.14(7) . . ?
B1 C1 H1 117.7 . . ?
B1 C1 B2 62.64(12) . . ?
B2 C1 H1 117.7 . . ?
B3 C1 H1 117.3 . . ?
B3 C1 B1 114.86(13) . . ?
B3 C1 B2 62.63(12) . . ?
B4 C1 H1 117.2 . . ?
B4 C1 B1 115.05(12) . . ?
B4 C1 B2 115.19(13) . . ?
B4 C1 B3 63.36(12) . . ?
B4 C1 B5 62.80(11) . . ?
B5 C1 H1 117.5 . . ?
B5 C1 B1 62.82(11) . . ?
B5 C1 B2 114.85(12) . . ?
B5 C1 B3 115.33(13) . . ?
C3 C2 B11 176.58(15) . . ?
C2 C3 P1 171.30(15) . . ?
C5 C4 P1 118.99(11) . . ?
C9 C4 P1 120.98(11) . . ?
C9 C4 C5 120.03(13) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.92(14) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.04(14) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.21(14) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.43(15) . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 119.37(14) . . ?
C4 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 P1 122.18(11) . . ?
C11 C10 C15 120.13(15) . . ?
C15 C10 P1 117.65(12) . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.22(16) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.53(17) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.26(16) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.27(18) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 120.2 . . ?
C14 C15 C10 119.59(18) . . ?
C14 C15 H15 120.2 . . ?
C17 C16 P1 118.74(12) . . ?
C21 C16 P1 121.08(12) . . ?
C21 C16 C17 120.17(15) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.74(16) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.07(17) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.52(17) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.39(18) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 119.11(17) . . ?
C16 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C1 B1 H1A 125.1 . . ?
C1 B1 B2 58.76(11) . . ?
C1 B1 B5 58.48(10) . . ?
C1 B1 B6 104.46(12) . . ?
C1 B1 B7 104.61(13) . . ?
B2 B1 H1A 121.4 . . ?
B2 B1 B5 108.07(13) . . ?
B5 B1 H1A 121.5 . . ?
B6 B1 H1A 122.1 . . ?
B6 B1 B2 108.40(12) . . ?
B6 B1 B5 59.82(10) . . ?
B7 B1 H1A 122.0 . . ?
B7 B1 B2 59.77(11) . . ?
B7 B1 B5 108.47(12) . . ?
B7 B1 B6 60.82(10) . . ?
C1 B2 B1 58.59(10) . . ?
C1 B2 H2 125.1 . . ?
C1 B2 B3 58.52(11) . . ?
C1 B2 B7 104.68(13) . . ?
C1 B2 B8 104.56(13) . . ?
B1 B2 H2 121.3 . . ?
B3 B2 B1 108.10(13) . . ?
B3 B2 H2 121.4 . . ?
B7 B2 B1 60.02(10) . . ?
B7 B2 H2 121.9 . . ?
B7 B2 B3 108.64(13) . . ?
B7 B2 B8 60.83(10) . . ?
B8 B2 B1 108.61(12) . . ?
B8 B2 H2 122.0 . . ?
B8 B2 B3 59.94(11) . . ?
C1 B3 B2 58.84(11) . . ?
C1 B3 H3 125.1 . . ?
C1 B3 B4 58.23(10) . . ?
C1 B3 B8 104.78(13) . . ?
C1 B3 B9 104.27(12) . . ?
B2 B3 H3 121.4 . . ?
B2 B3 B4 107.85(13) . . ?
B2 B3 B9 108.41(13) . . ?
B4 B3 H3 121.7 . . ?
B8 B3 B2 59.93(11) . . ?
B8 B3 H3 121.9 . . ?
B8 B3 B4 108.33(12) . . ?
B8 B3 B9 60.81(10) . . ?
B9 B3 H3 122.2 . . ?
B9 B3 B4 59.67(10) . . ?
C1 B4 B3 58.41(11) . . ?
C1 B4 H4 125.1 . . ?
C1 B4 B5 58.66(10) . . ?
C1 B4 B9 104.52(13) . . ?
C1 B4 B10 104.71(12) . . ?
B3 B4 H4 121.6 . . ?
B5 B4 B3 107.85(13) . . ?
B5 B4 H4 121.4 . . ?
B9 B4 B3 59.82(11) . . ?
B9 B4 H4 122.1 . . ?
B9 B4 B5 108.45(12) . . ?
B10 B4 B3 108.41(12) . . ?
B10 B4 H4 122.0 . . ?
B10 B4 B5 59.91(10) . . ?
B10 B4 B9 60.81(10) . . ?
C1 B5 B1 58.69(10) . . ?
C1 B5 B4 58.54(10) . . ?
C1 B5 H5A 125.0 . . ?
C1 B5 B6 104.78(12) . . ?
C1 B5 B10 104.65(12) . . ?
B1 B5 H5A 121.3 . . ?
B4 B5 B1 108.12(13) . . ?
B4 B5 H5A 121.4 . . ?
B6 B5 B1 60.02(10) . . ?
B6 B5 B4 108.54(12) . . ?
B6 B5 H5A 122.0 . . ?
B10 B5 B1 108.57(12) . . ?
B10 B5 B4 59.95(10) . . ?
B10 B5 H5A 122.0 . . ?
B10 B5 B6 60.72(10) . . ?
B1 B6 H6A 122.2 . . ?
B1 B6 B7 59.53(10) . . ?
B1 B6 B10 107.79(12) . . ?
B1 B6 B11 106.71(12) . . ?
B5 B6 B1 60.16(10) . . ?
B5 B6 H6A 122.1 . . ?
B5 B6 B7 107.72(12) . . ?
B5 B6 B10 59.60(10) . . ?
B5 B6 B11 106.96(12) . . ?
B7 B6 H6A 121.8 . . ?
B10 B6 H6A 121.6 . . ?
B10 B6 B7 108.11(12) . . ?
B11 B6 H6A 122.6 . . ?
B11 B6 B7 59.58(9) . . ?
B11 B6 B10 60.00(9) . . ?
B1 B7 B6 59.65(10) . . ?
B1 B7 H7A 122.0 . . ?
B1 B7 B8 107.85(13) . . ?
B1 B7 B11 106.89(12) . . ?
B2 B7 B1 60.22(11) . . ?
B2 B7 B6 107.83(12) . . ?
B2 B7 H7A 122.0 . . ?
B2 B7 B8 59.66(11) . . ?
B2 B7 B11 106.91(13) . . ?
B6 B7 H7A 121.8 . . ?
B8 B7 B6 107.97(12) . . ?
B8 B7 H7A 121.7 . . ?
B11 B7 B6 59.68(9) . . ?
B11 B7 H7A 122.6 . . ?
B11 B7 B8 59.71(9) . . ?
B2 B8 B3 60.13(11) . . ?
B2 B8 B7 59.51(11) . . ?
B2 B8 H8A 122.2 . . ?
B2 B8 B9 107.70(13) . . ?
B2 B8 B11 106.75(12) . . ?
B3 B8 B7 107.74(12) . . ?
B3 B8 H8A 122.0 . . ?
B3 B8 B9 59.72(11) . . ?
B3 B8 B11 107.02(12) . . ?
B7 B8 H8A 121.8 . . ?
B7 B8 B9 107.92(12) . . ?
B9 B8 H8A 121.7 . . ?
B11 B8 B7 59.67(9) . . ?
B11 B8 H8A 122.5 . . ?
B11 B8 B9 59.76(9) . . ?
B3 B9 B8 59.46(11) . . ?
B3 B9 H9A 122.0 . . ?
B3 B9 B10 107.92(12) . . ?
B3 B9 B11 106.66(13) . . ?
B4 B9 B3 60.51(11) . . ?
B4 B9 B8 107.93(13) . . ?
B4 B9 H9A 121.9 . . ?
B4 B9 B10 59.51(10) . . ?
B4 B9 B11 106.88(12) . . ?
B8 B9 H9A 121.8 . . ?
B10 B9 B8 108.05(12) . . ?
B10 B9 H9A 121.7 . . ?
B11 B9 B8 59.57(9) . . ?
B11 B9 H9A 122.7 . . ?
B11 B9 B10 59.88(9) . . ?
B4 B10 B6 107.87(12) . . ?
B4 B10 B9 59.68(10) . . ?
B4 B10 H10 122.0 . . ?
B4 B10 B11 106.84(12) . . ?
B5 B10 B4 60.14(10) . . ?
B5 B10 B6 59.68(10) . . ?
B5 B10 B9 107.74(12) . . ?
B5 B10 H10 122.1 . . ?
B5 B10 B11 106.75(12) . . ?
B6 B10 B9 107.96(12) . . ?
B6 B10 H10 121.7 . . ?
B9 B10 H10 121.8 . . ?
B11 B10 B6 59.65(9) . . ?
B11 B10 B9 59.67(9) . . ?
B11 B10 H10 122.7 . . ?
C2 B11 B6 123.46(12) . . ?
C2 B11 B7 122.35(12) . . ?
C2 B11 B8 119.18(12) . . ?
C2 B11 B9 118.48(12) . . ?
C2 B11 B10 121.03(12) . . ?
B6 B11 B9 109.16(11) . . ?
B6 B11 B10 60.36(9) . . ?
B7 B11 B6 60.73(10) . . ?
B7 B11 B8 60.61(10) . . ?
B7 B11 B9 109.39(12) . . ?
B7 B11 B10 109.31(11) . . ?
B8 B11 B6 109.53(11) . . ?
B8 B11 B9 60.67(10) . . ?
B8 B11 B10 109.40(11) . . ?
B9 B11 B10 60.46(10) . . ?
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 . . ?
O1 C23 C22 118.3(8) . . ?
O1 C23 C24 117.8(11) . . ?
C22 C23 C24 122.6(10) . . ?
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
P1 C4 C5 C6 178.89(12) . . . . ?
P1 C4 C9 C8 -178.80(12) . . . . ?
P1 C10 C11 C12 177.16(13) . . . . ?
P1 C10 C15 C14 -176.80(16) . . . . ?
P1 C16 C17 C18 -179.98(12) . . . . ?
P1 C16 C21 C20 179.90(15) . . . . ?
C1 B1 B2 B3 -32.52(12) . . . . ?
C1 B1 B2 B7 -134.03(13) . . . . ?
C1 B1 B2 B8 -96.03(15) . . . . ?
C1 B1 B5 B4 32.68(11) . . . . ?
C1 B1 B5 B6 134.06(13) . . . . ?
C1 B1 B5 B10 96.20(13) . . . . ?
C1 B1 B6 B5 -39.24(11) . . . . ?
C1 B1 B6 B7 98.88(14) . . . . ?
C1 B1 B6 B10 -2.06(16) . . . . ?
C1 B1 B6 B11 61.07(15) . . . . ?
C1 B1 B7 B2 39.44(12) . . . . ?
C1 B1 B7 B6 -98.62(13) . . . . ?
C1 B1 B7 B8 2.16(16) . . . . ?
C1 B1 B7 B11 -60.72(16) . . . . ?
C1 B2 B3 B4 -32.74(11) . . . . ?
C1 B2 B3 B8 -134.00(13) . . . . ?
C1 B2 B3 B9 -95.87(14) . . . . ?
C1 B2 B7 B1 -39.37(12) . . . . ?
C1 B2 B7 B6 -2.08(17) . . . . ?
C1 B2 B7 B8 98.71(14) . . . . ?
C1 B2 B7 B11 60.76(16) . . . . ?
C1 B2 B8 B3 39.33(12) . . . . ?
C1 B2 B8 B7 -98.91(14) . . . . ?
C1 B2 B8 B9 1.86(17) . . . . ?
C1 B2 B8 B11 -61.01(16) . . . . ?
C1 B3 B4 B5 -32.90(11) . . . . ?
C1 B3 B4 B9 -134.28(13) . . . . ?
C1 B3 B4 B10 -96.29(13) . . . . ?
C1 B3 B8 B2 -39.54(12) . . . . ?
C1 B3 B8 B7 -2.49(17) . . . . ?
C1 B3 B8 B9 98.31(14) . . . . ?
C1 B3 B8 B11 60.35(16) . . . . ?
C1 B3 B9 B4 38.91(12) . . . . ?
C1 B3 B9 B8 -99.18(14) . . . . ?
C1 B3 B9 B10 1.61(17) . . . . ?
C1 B3 B9 B11 -61.40(16) . . . . ?
C1 B4 B5 B1 -32.74(11) . . . . ?
C1 B4 B5 B6 -96.33(14) . . . . ?
C1 B4 B5 B10 -134.15(13) . . . . ?
C1 B4 B9 B3 -39.05(12) . . . . ?
C1 B4 B9 B8 -1.84(16) . . . . ?
C1 B4 B9 B10 98.96(13) . . . . ?
C1 B4 B9 B11 60.89(15) . . . . ?
C1 B4 B10 B5 39.32(11) . . . . ?
C1 B4 B10 B6 2.12(16) . . . . ?
C1 B4 B10 B9 -98.64(14) . . . . ?
C1 B4 B10 B11 -60.68(15) . . . . ?
C1 B5 B6 B1 39.41(12) . . . . ?
C1 B5 B6 B7 2.26(16) . . . . ?
C1 B5 B6 B10 -98.74(13) . . . . ?
C1 B5 B6 B11 -60.47(15) . . . . ?
C1 B5 B10 B4 -39.24(12) . . . . ?
C1 B5 B10 B6 98.96(13) . . . . ?
C1 B5 B10 B9 -1.88(15) . . . . ?
C1 B5 B10 B11 60.90(14) . . . . ?
C3 P1 C4 C5 -54.83(13) . . . . ?
C3 P1 C4 C9 124.43(12) . . . . ?
C3 P1 C10 C11 124.71(13) . . . . ?
C3 P1 C10 C15 -57.56(15) . . . . ?
C3 P1 C16 C17 162.06(12) . . . . ?
C3 P1 C16 C21 -17.77(16) . . . . ?
C4 P1 C10 C11 4.75(15) . . . . ?
C4 P1 C10 C15 -177.53(13) . . . . ?
C4 P1 C16 C17 -78.26(13) . . . . ?
C4 P1 C16 C21 101.90(14) . . . . ?
C4 C5 C6 C7 0.0(2) . . . . ?
C5 C4 C9 C8 0.5(2) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C8 C9 C4 -0.1(3) . . . . ?
C9 C4 C5 C6 -0.4(2) . . . . ?
C10 P1 C4 C5 65.53(13) . . . . ?
C10 P1 C4 C9 -115.21(13) . . . . ?
C10 P1 C16 C17 43.51(14) . . . . ?
C10 P1 C16 C21 -136.32(14) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C10 C15 C14 1.0(3) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C10 -0.3(3) . . . . ?
C15 C10 C11 C12 -0.5(2) . . . . ?
C16 P1 C4 C5 -174.13(11) . . . . ?
C16 P1 C4 C9 5.13(14) . . . . ?
C16 P1 C10 C11 -117.56(13) . . . . ?
C16 P1 C10 C15 60.17(15) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C16 C21 C20 0.1(3) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 C16 -0.1(3) . . . . ?
C21 C16 C17 C18 -0.1(2) . . . . ?
B1 C1 B2 B3 143.20(13) . . . . ?
B1 C1 B2 B7 40.07(12) . . . . ?
B1 C1 B2 B8 103.17(14) . . . . ?
B1 C1 B3 B2 -35.90(13) . . . . ?
B1 C1 B3 B4 106.83(15) . . . . ?
B1 C1 B3 B8 4.17(18) . . . . ?
B1 C1 B3 B9 67.22(17) . . . . ?
B1 C1 B4 B3 -106.54(15) . . . . ?
B1 C1 B4 B5 36.21(13) . . . . ?
B1 C1 B4 B9 -66.80(16) . . . . ?
B1 C1 B4 B10 -3.72(18) . . . . ?
B1 C1 B5 B4 -143.02(12) . . . . ?
B1 C1 B5 B6 -40.07(11) . . . . ?
B1 C1 B5 B10 -103.08(13) . . . . ?
B1 B2 B3 C1 32.54(12) . . . . ?
B1 B2 B3 B4 -0.20(17) . . . . ?
B1 B2 B3 B8 -101.46(13) . . . . ?
B1 B2 B3 B9 -63.33(16) . . . . ?
B1 B2 B7 B6 37.29(12) . . . . ?
B1 B2 B7 B8 138.08(13) . . . . ?
B1 B2 B7 B11 100.13(13) . . . . ?
B1 B2 B8 B3 100.60(15) . . . . ?
B1 B2 B8 B7 -37.64(12) . . . . ?
B1 B2 B8 B9 63.13(17) . . . . ?
B1 B2 B8 B11 0.26(18) . . . . ?
B1 B5 B6 B7 -37.16(12) . . . . ?
B1 B5 B6 B10 -138.15(13) . . . . ?
B1 B5 B6 B11 -99.89(13) . . . . ?
B1 B5 B10 B4 -100.64(14) . . . . ?
B1 B5 B10 B6 37.56(12) . . . . ?
B1 B5 B10 B9 -63.27(15) . . . . ?
B1 B5 B10 B11 -0.50(16) . . . . ?
B1 B6 B7 B2 -37.54(12) . . . . ?
B1 B6 B7 B8 -100.57(13) . . . . ?
B1 B6 B7 B11 -137.08(13) . . . . ?
B1 B6 B10 B4 -0.03(16) . . . . ?
B1 B6 B10 B5 -37.43(12) . . . . ?
B1 B6 B10 B9 63.03(15) . . . . ?
B1 B6 B10 B11 99.41(13) . . . . ?
B1 B6 B11 C2 149.19(13) . . . . ?
B1 B6 B11 B7 37.79(12) . . . . ?
B1 B6 B11 B8 0.50(16) . . . . ?
B1 B6 B11 B9 -64.22(15) . . . . ?
B1 B6 B11 B10 -101.24(13) . . . . ?
B1 B7 B8 B2 37.53(12) . . . . ?
B1 B7 B8 B3 0.21(17) . . . . ?
B1 B7 B8 B9 -62.86(15) . . . . ?
B1 B7 B8 B11 -99.52(13) . . . . ?
B1 B7 B11 C2 -151.04(13) . . . . ?
B1 B7 B11 B6 -37.89(12) . . . . ?
B1 B7 B11 B8 101.17(14) . . . . ?
B1 B7 B11 B9 63.75(15) . . . . ?
B1 B7 B11 B10 -0.75(16) . . . . ?
B2 C1 B1 B5 -142.89(13) . . . . ?
B2 C1 B1 B6 -102.99(13) . . . . ?
B2 C1 B1 B7 -39.94(12) . . . . ?
B2 C1 B3 B4 142.73(13) . . . . ?
B2 C1 B3 B8 40.07(12) . . . . ?
B2 C1 B3 B9 103.12(14) . . . . ?
B2 C1 B4 B3 -36.46(13) . . . . ?
B2 C1 B4 B5 106.29(14) . . . . ?
B2 C1 B4 B9 3.28(18) . . . . ?
B2 C1 B4 B10 66.36(17) . . . . ?
B2 C1 B5 B1 36.20(13) . . . . ?
B2 C1 B5 B4 -106.82(15) . . . . ?
B2 C1 B5 B6 -3.87(18) . . . . ?
B2 C1 B5 B10 -66.88(17) . . . . ?
B2 B1 B5 C1 -32.86(12) . . . . ?
B2 B1 B5 B4 -0.19(16) . . . . ?
B2 B1 B5 B6 101.20(13) . . . . ?
B2 B1 B5 B10 63.33(15) . . . . ?
B2 B1 B6 B5 -100.65(14) . . . . ?
B2 B1 B6 B7 37.48(13) . . . . ?
B2 B1 B6 B10 -63.47(16) . . . . ?
B2 B1 B6 B11 -0.34(17) . . . . ?
B2 B1 B7 B6 -138.06(13) . . . . ?
B2 B1 B7 B8 -37.29(12) . . . . ?
B2 B1 B7 B11 -100.16(14) . . . . ?
B2 B3 B4 C1 32.98(12) . . . . ?
B2 B3 B4 B5 0.08(16) . . . . ?
B2 B3 B4 B9 -101.30(14) . . . . ?
B2 B3 B4 B10 -63.30(16) . . . . ?
B2 B3 B8 B7 37.05(12) . . . . ?
B2 B3 B8 B9 137.85(13) . . . . ?
B2 B3 B8 B11 99.89(13) . . . . ?
B2 B3 B9 B4 100.35(14) . . . . ?
B2 B3 B9 B8 -37.74(13) . . . . ?
B2 B3 B9 B10 63.06(16) . . . . ?
B2 B3 B9 B11 0.04(17) . . . . ?
B2 B7 B8 B3 -37.33(13) . . . . ?
B2 B7 B8 B9 -100.40(14) . . . . ?
B2 B7 B8 B11 -137.05(13) . . . . ?
B2 B7 B11 C2 145.71(13) . . . . ?
B2 B7 B11 B6 -101.13(13) . . . . ?
B2 B7 B11 B8 37.92(12) . . . . ?
B2 B7 B11 B9 0.50(16) . . . . ?
B2 B7 B11 B10 -63.99(15) . . . . ?
B2 B8 B9 B3 37.65(13) . . . . ?
B2 B8 B9 B4 -0.02(17) . . . . ?
B2 B8 B9 B10 -62.92(15) . . . . ?
B2 B8 B9 B11 -99.45(13) . . . . ?
B2 B8 B11 C2 -150.70(14) . . . . ?
B2 B8 B11 B6 -0.47(17) . . . . ?
B2 B8 B11 B7 -37.82(12) . . . . ?
B2 B8 B11 B9 101.08(14) . . . . ?
B2 B8 B11 B10 63.96(16) . . . . ?
B3 C1 B1 B2 35.90(14) . . . . ?
B3 C1 B1 B5 -106.99(15) . . . . ?
B3 C1 B1 B6 -67.09(17) . . . . ?
B3 C1 B1 B7 -4.04(18) . . . . ?
B3 C1 B2 B1 -143.20(13) . . . . ?
B3 C1 B2 B7 -103.13(14) . . . . ?
B3 C1 B2 B8 -40.03(12) . . . . ?
B3 C1 B4 B5 142.75(12) . . . . ?
B3 C1 B4 B9 39.74(12) . . . . ?
B3 C1 B4 B10 102.82(13) . . . . ?
B3 C1 B5 B1 106.24(15) . . . . ?
B3 C1 B5 B4 -36.77(13) . . . . ?
B3 C1 B5 B6 66.17(17) . . . . ?
B3 C1 B5 B10 3.17(17) . . . . ?
B3 B2 B7 B1 -100.60(14) . . . . ?
B3 B2 B7 B6 -63.31(16) . . . . ?
B3 B2 B7 B8 37.47(13) . . . . ?
B3 B2 B7 B11 -0.47(17) . . . . ?
B3 B2 B8 B7 -138.24(13) . . . . ?
B3 B2 B8 B9 -37.47(12) . . . . ?
B3 B2 B8 B11 -100.35(14) . . . . ?
B3 B4 B5 C1 32.80(11) . . . . ?
B3 B4 B5 B1 0.06(16) . . . . ?
B3 B4 B5 B6 -63.53(16) . . . . ?
B3 B4 B5 B10 -101.35(13) . . . . ?
B3 B4 B9 B8 37.21(12) . . . . ?
B3 B4 B9 B10 138.01(13) . . . . ?
B3 B4 B9 B11 99.94(14) . . . . ?
B3 B4 B10 B5 100.41(14) . . . . ?
B3 B4 B10 B6 63.21(15) . . . . ?
B3 B4 B10 B9 -37.55(12) . . . . ?
B3 B4 B10 B11 0.41(16) . . . . ?
B3 B8 B9 B4 -37.67(12) . . . . ?
B3 B8 B9 B10 -100.58(13) . . . . ?
B3 B8 B9 B11 -137.10(13) . . . . ?
B3 B8 B11 C2 146.16(14) . . . . ?
B3 B8 B11 B6 -63.61(16) . . . . ?
B3 B8 B11 B7 -100.96(14) . . . . ?
B3 B8 B11 B9 37.94(12) . . . . ?
B3 B8 B11 B10 0.82(16) . . . . ?
B3 B9 B10 B4 37.74(13) . . . . ?
B3 B9 B10 B5 0.17(16) . . . . ?
B3 B9 B10 B6 -62.87(15) . . . . ?
B3 B9 B10 B11 -99.24(13) . . . . ?
B3 B9 B11 C2 -147.09(13) . . . . ?
B3 B9 B11 B6 64.42(15) . . . . ?
B3 B9 B11 B7 -0.34(16) . . . . ?
B3 B9 B11 B8 -37.73(12) . . . . ?
B3 B9 B11 B10 101.41(13) . . . . ?
B4 C1 B1 B2 106.69(15) . . . . ?
B4 C1 B1 B5 -36.20(13) . . . . ?
B4 C1 B1 B6 3.70(18) . . . . ?
B4 C1 B1 B7 66.75(17) . . . . ?
B4 C1 B2 B1 -106.46(14) . . . . ?
B4 C1 B2 B3 36.73(13) . . . . ?
B4 C1 B2 B7 -66.39(17) . . . . ?
B4 C1 B2 B8 -3.30(18) . . . . ?
B4 C1 B3 B2 -142.73(13) . . . . ?
B4 C1 B3 B8 -102.66(14) . . . . ?
B4 C1 B3 B9 -39.62(12) . . . . ?
B4 C1 B5 B1 143.02(12) . . . . ?
B4 C1 B5 B6 102.95(13) . . . . ?
B4 C1 B5 B10 39.94(11) . . . . ?
B4 B3 B8 B2 -100.45(14) . . . . ?
B4 B3 B8 B7 -63.39(16) . . . . ?
B4 B3 B8 B9 37.40(12) . . . . ?
B4 B3 B8 B11 -0.56(17) . . . . ?
B4 B3 B9 B8 -138.09(13) . . . . ?
B4 B3 B9 B10 -37.29(12) . . . . ?
B4 B3 B9 B11 -100.31(13) . . . . ?
B4 B5 B6 B1 100.67(14) . . . . ?
B4 B5 B6 B7 63.52(16) . . . . ?
B4 B5 B6 B10 -37.48(12) . . . . ?
B4 B5 B6 B11 0.79(17) . . . . ?
B4 B5 B10 B6 138.20(13) . . . . ?
B4 B5 B10 B9 37.36(12) . . . . ?
B4 B5 B10 B11 100.14(13) . . . . ?
B4 B9 B10 B5 -37.57(12) . . . . ?
B4 B9 B10 B6 -100.61(13) . . . . ?
B4 B9 B10 B11 -136.98(13) . . . . ?
B4 B9 B11 C2 149.41(13) . . . . ?
B4 B9 B11 B6 0.92(16) . . . . ?
B4 B9 B11 B7 -63.84(15) . . . . ?
B4 B9 B11 B8 -101.24(14) . . . . ?
B4 B9 B11 B10 37.90(12) . . . . ?
B4 B10 B11 C2 -145.35(13) . . . . ?
B4 B10 B11 B6 101.20(13) . . . . ?
B4 B10 B11 B7 63.90(15) . . . . ?
B4 B10 B11 B8 -0.77(16) . . . . ?
B4 B10 B11 B9 -37.97(12) . . . . ?
B5 C1 B1 B2 142.89(13) . . . . ?
B5 C1 B1 B6 39.90(11) . . . . ?
B5 C1 B1 B7 102.95(13) . . . . ?
B5 C1 B2 B1 -36.26(13) . . . . ?
B5 C1 B2 B3 106.93(15) . . . . ?
B5 C1 B2 B7 3.81(19) . . . . ?
B5 C1 B2 B8 66.90(17) . . . . ?
B5 C1 B3 B2 -106.17(15) . . . . ?
B5 C1 B3 B4 36.56(13) . . . . ?
B5 C1 B3 B8 -66.10(17) . . . . ?
B5 C1 B3 B9 -3.05(18) . . . . ?
B5 C1 B4 B3 -142.75(12) . . . . ?
B5 C1 B4 B9 -103.00(13) . . . . ?
B5 C1 B4 B10 -39.93(11) . . . . ?
B5 B1 B2 C1 32.75(11) . . . . ?
B5 B1 B2 B3 0.24(17) . . . . ?
B5 B1 B2 B7 -101.28(13) . . . . ?
B5 B1 B2 B8 -63.28(16) . . . . ?
B5 B1 B6 B7 138.13(13) . . . . ?
B5 B1 B6 B10 37.18(11) . . . . ?
B5 B1 B6 B11 100.31(13) . . . . ?
B5 B1 B7 B2 100.60(14) . . . . ?
B5 B1 B7 B6 -37.47(12) . . . . ?
B5 B1 B7 B8 63.31(16) . . . . ?
B5 B1 B7 B11 0.44(17) . . . . ?
B5 B4 B9 B3 -100.36(15) . . . . ?
B5 B4 B9 B8 -63.15(16) . . . . ?
B5 B4 B9 B10 37.65(12) . . . . ?
B5 B4 B9 B11 -0.43(17) . . . . ?
B5 B4 B10 B6 -37.20(12) . . . . ?
B5 B4 B10 B9 -137.96(13) . . . . ?
B5 B4 B10 B11 -99.99(13) . . . . ?
B5 B6 B7 B1 37.43(12) . . . . ?
B5 B6 B7 B2 -0.10(16) . . . . ?
B5 B6 B7 B8 -63.14(15) . . . . ?
B5 B6 B7 B11 -99.65(13) . . . . ?
B5 B6 B10 B4 37.40(12) . . . . ?
B5 B6 B10 B9 100.45(13) . . . . ?
B5 B6 B10 B11 136.84(12) . . . . ?
B5 B6 B11 C2 -147.65(14) . . . . ?
B5 B6 B11 B7 100.95(13) . . . . ?
B5 B6 B11 B8 63.66(15) . . . . ?
B5 B6 B11 B9 -1.06(16) . . . . ?
B5 B6 B11 B10 -38.09(11) . . . . ?
B5 B10 B11 C2 151.53(13) . . . . ?
B5 B10 B11 B6 38.07(11) . . . . ?
B5 B10 B11 B7 0.78(15) . . . . ?
B5 B10 B11 B8 -63.89(15) . . . . ?
B5 B10 B11 B9 -101.09(13) . . . . ?
B6 B1 B2 C1 96.09(14) . . . . ?
B6 B1 B2 B3 63.57(16) . . . . ?
B6 B1 B2 B7 -37.94(12) . . . . ?
B6 B1 B2 B8 0.05(18) . . . . ?
B6 B1 B5 C1 -134.06(13) . . . . ?
B6 B1 B5 B4 -101.39(13) . . . . ?
B6 B1 B5 B10 -37.87(12) . . . . ?
B6 B1 B7 B2 138.06(13) . . . . ?
B6 B1 B7 B8 100.78(13) . . . . ?
B6 B1 B7 B11 37.90(11) . . . . ?
B6 B5 B10 B4 -138.20(13) . . . . ?
B6 B5 B10 B9 -100.83(13) . . . . ?
B6 B5 B10 B11 -38.06(11) . . . . ?
B6 B7 B8 B2 100.56(13) . . . . ?
B6 B7 B8 B3 63.23(15) . . . . ?
B6 B7 B8 B9 0.16(16) . . . . ?
B6 B7 B8 B11 -36.49(11) . . . . ?
B6 B7 B11 C2 -113.16(14) . . . . ?
B6 B7 B11 B8 139.05(12) . . . . ?
B6 B7 B11 B9 101.63(12) . . . . ?
B6 B7 B11 B10 37.14(11) . . . . ?
B6 B10 B11 C2 113.45(15) . . . . ?
B6 B10 B11 B7 -37.30(11) . . . . ?
B6 B10 B11 B8 -101.97(13) . . . . ?
B6 B10 B11 B9 -139.17(12) . . . . ?
B7 B1 B2 C1 134.03(13) . . . . ?
B7 B1 B2 B3 101.51(14) . . . . ?
B7 B1 B2 B8 38.00(12) . . . . ?
B7 B1 B5 C1 -96.16(14) . . . . ?
B7 B1 B5 B4 -63.48(16) . . . . ?
B7 B1 B5 B6 37.91(12) . . . . ?
B7 B1 B5 B10 0.04(17) . . . . ?
B7 B1 B6 B5 -138.13(13) . . . . ?
B7 B1 B6 B10 -100.95(13) . . . . ?
B7 B1 B6 B11 -37.82(11) . . . . ?
B7 B2 B3 C1 96.14(14) . . . . ?
B7 B2 B3 B4 63.40(16) . . . . ?
B7 B2 B3 B8 -37.86(12) . . . . ?
B7 B2 B3 B9 0.27(18) . . . . ?
B7 B2 B8 B3 138.24(13) . . . . ?
B7 B2 B8 B9 100.77(13) . . . . ?
B7 B2 B8 B11 37.89(12) . . . . ?
B7 B6 B10 B4 -62.94(14) . . . . ?
B7 B6 B10 B5 -100.34(13) . . . . ?
B7 B6 B10 B9 0.11(15) . . . . ?
B7 B6 B10 B11 36.50(10) . . . . ?
B7 B6 B11 C2 111.40(15) . . . . ?
B7 B6 B11 B8 -37.29(12) . . . . ?
B7 B6 B11 B9 -102.01(13) . . . . ?
B7 B6 B11 B10 -139.04(12) . . . . ?
B7 B8 B9 B3 100.48(13) . . . . ?
B7 B8 B9 B4 62.81(15) . . . . ?
B7 B8 B9 B10 -0.09(16) . . . . ?
B7 B8 B9 B11 -36.62(11) . . . . ?
B7 B8 B11 C2 -112.89(15) . . . . ?
B7 B8 B11 B6 37.34(11) . . . . ?
B7 B8 B11 B9 138.89(12) . . . . ?
B7 B8 B11 B10 101.78(12) . . . . ?
B8 B2 B3 C1 134.00(13) . . . . ?
B8 B2 B3 B4 101.26(13) . . . . ?
B8 B2 B3 B9 38.13(12) . . . . ?
B8 B2 B7 B1 -138.08(13) . . . . ?
B8 B2 B7 B6 -100.79(13) . . . . ?
B8 B2 B7 B11 -37.95(11) . . . . ?
B8 B3 B4 C1 96.37(14) . . . . ?
B8 B3 B4 B5 63.47(16) . . . . ?
B8 B3 B4 B9 -37.90(12) . . . . ?
B8 B3 B4 B10 0.09(18) . . . . ?
B8 B3 B9 B4 138.09(13) . . . . ?
B8 B3 B9 B10 100.79(13) . . . . ?
B8 B3 B9 B11 37.78(11) . . . . ?
B8 B7 B11 C2 107.79(15) . . . . ?
B8 B7 B11 B6 -139.05(12) . . . . ?
B8 B7 B11 B9 -37.42(11) . . . . ?
B8 B7 B11 B10 -101.92(12) . . . . ?
B8 B9 B10 B4 100.59(14) . . . . ?
B8 B9 B10 B5 63.02(15) . . . . ?
B8 B9 B10 B6 -0.01(16) . . . . ?
B8 B9 B10 B11 -36.39(11) . . . . ?
B8 B9 B11 C2 -109.35(14) . . . . ?
B8 B9 B11 B6 102.16(13) . . . . ?
B8 B9 B11 B7 37.40(11) . . . . ?
B8 B9 B11 B10 139.14(12) . . . . ?
B9 B3 B4 C1 134.28(13) . . . . ?
B9 B3 B4 B5 101.38(13) . . . . ?
B9 B3 B4 B10 37.99(12) . . . . ?
B9 B3 B8 B2 -137.85(13) . . . . ?
B9 B3 B8 B7 -100.79(13) . . . . ?
B9 B3 B8 B11 -37.96(12) . . . . ?
B9 B4 B5 C1 96.10(14) . . . . ?
B9 B4 B5 B1 63.36(16) . . . . ?
B9 B4 B5 B6 -0.23(18) . . . . ?
B9 B4 B5 B10 -38.05(12) . . . . ?
B9 B4 B10 B5 137.96(13) . . . . ?
B9 B4 B10 B6 100.76(13) . . . . ?
B9 B4 B10 B11 37.97(11) . . . . ?
B9 B8 B11 C2 108.22(15) . . . . ?
B9 B8 B11 B6 -101.55(12) . . . . ?
B9 B8 B11 B7 -138.89(12) . . . . ?
B9 B8 B11 B10 -37.11(11) . . . . ?
B9 B10 B11 C2 -107.38(15) . . . . ?
B9 B10 B11 B6 139.17(12) . . . . ?
B9 B10 B11 B7 101.87(13) . . . . ?
B9 B10 B11 B8 37.20(12) . . . . ?
B10 B4 B5 C1 134.15(13) . . . . ?
B10 B4 B5 B1 101.41(13) . . . . ?
B10 B4 B5 B6 37.82(12) . . . . ?
B10 B4 B9 B3 -138.01(13) . . . . ?
B10 B4 B9 B8 -100.80(13) . . . . ?
B10 B4 B9 B11 -38.07(12) . . . . ?
B10 B5 B6 B1 138.15(13) . . . . ?
B10 B5 B6 B7 101.00(12) . . . . ?
B10 B5 B6 B11 38.27(11) . . . . ?
B10 B6 B7 B1 100.40(13) . . . . ?
B10 B6 B7 B2 62.87(15) . . . . ?
B10 B6 B7 B8 -0.17(15) . . . . ?
B10 B6 B7 B11 -36.68(11) . . . . ?
B10 B6 B11 C2 -109.56(15) . . . . ?
B10 B6 B11 B7 139.04(12) . . . . ?
B10 B6 B11 B8 101.75(13) . . . . ?
B10 B6 B11 B9 37.03(11) . . . . ?
B10 B9 B11 C2 111.51(14) . . . . ?
B10 B9 B11 B6 -36.98(11) . . . . ?
B10 B9 B11 B7 -101.75(12) . . . . ?
B10 B9 B11 B8 -139.14(12) . . . . ?
B11 B6 B7 B1 137.08(13) . . . . ?
B11 B6 B7 B2 99.54(13) . . . . ?
B11 B6 B7 B8 36.51(11) . . . . ?
B11 B6 B10 B4 -99.44(13) . . . . ?
B11 B6 B10 B5 -136.84(12) . . . . ?
B11 B6 B10 B9 -36.39(11) . . . . ?
B11 B7 B8 B2 137.05(13) . . . . ?
B11 B7 B8 B3 99.72(13) . . . . ?
B11 B7 B8 B9 36.65(11) . . . . ?
B11 B8 B9 B3 137.10(13) . . . . ?
B11 B8 B9 B4 99.43(13) . . . . ?
B11 B8 B9 B10 36.52(11) . . . . ?
B11 B9 B10 B4 136.98(13) . . . . ?
B11 B9 B10 B5 99.41(13) . . . . ?
B11 B9 B10 B6 36.38(11) . . . . ?

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

data_mo_210524_et4n_py
_database_code_depnum_ccdc_archive 'CCDC 2128809'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2021-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H15 B11 N, C8 H20 N'
_chemical_formula_sum            'C16 H35 B11 N2'
_chemical_formula_weight         374.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   17.8925(10)
_cell_length_b                   22.8056(10)
_cell_length_c                   11.5812(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.226(2)
_cell_angle_gamma                90
_cell_volume                     4706.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9268
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1558 before and 0.0719 after correction.
The Ratio of minimum to maximum transmission is 0.9257.
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    1.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.459
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            72768
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.768
_diffrn_reflns_theta_min         1.979
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6664
_reflns_number_total             10014
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         10014
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.016
_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)+(0.0827P)²+1.7231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1835
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9B,H9C), C11(H11B,H11C), C13(H13A,H13B), C15(H15A,H15B), C9A(H9AA,H9AB),
 C11A(H11D,H11E), C13A(H13C,H13D), C15A(H15C,H15D)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C5A(H5AA), C6A(H6AA), C7A(H7AA), C8A(H8AA)
2.c Idealised Me refined as rotating group:
 C10(H10B,H10C,H10D), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C10A(H10E,H10F,H10G), C12A(H12D,H12E,H12F), C14A(H14D,H14E,H14F),
 C16A(H16D,H16E,H16F)
2.d Boron cage BH refined with riding coordinates:
 C1(H1), B2(H2), B3(H3), B4(H4), B5(H5A), B6(H6A), B7(H7A), B8(H8A), B9(H9),
 B10(H10), B11(H11), C1A(H1A), B2A(H2A), B3A(H3A), B4A(H4A), B5A(H5AB),
 B6A(H6AB), B7A(H7AB), B8A(H8AB), B9A(H9A), B10A(H10A), B11A(H11A)
;
_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
N1 N 0.84430(10) 0.52603(8) 0.58294(15) 0.0427(4) Uani 1 1 d . . . . .
C1 C 0.88264(12) 0.28558(8) 1.32701(17) 0.0386(5) Uani 1 1 d . . . . .
H1 H 0.893193 0.258226 1.407164 0.046 Uiso 1 1 calc R . . . .
C2 C 0.84069(11) 0.40118(9) 0.98382(17) 0.0395(5) Uani 1 1 d . . . . .
C3 C 0.83629(12) 0.42861(10) 0.89449(18) 0.0414(5) Uani 1 1 d . . . . .
C4 C 0.83657(10) 0.46138(9) 0.78822(17) 0.0360(4) Uani 1 1 d . . . . .
C5 C 0.84015(13) 0.52227(10) 0.78928(18) 0.0466(5) Uani 1 1 d . . . . .
H5 H 0.839660 0.543216 0.860114 0.056 Uiso 1 1 calc R . . . .
C6 C 0.84443(13) 0.55201(10) 0.68593(19) 0.0474(5) Uani 1 1 d . . . . .
H6 H 0.847666 0.593579 0.688627 0.057 Uiso 1 1 calc R . . . .
C7 C 0.83893(11) 0.46776(9) 0.58251(18) 0.0402(5) Uani 1 1 d . . . . .
H7 H 0.837285 0.448268 0.509822 0.048 Uiso 1 1 calc R . . . .
C8 C 0.83560(11) 0.43368(9) 0.68091(17) 0.0369(4) Uani 1 1 d . . . . .
H8 H 0.832700 0.392172 0.675312 0.044 Uiso 1 1 calc R . . . .
B2 B 0.95821(13) 0.30479(10) 1.25639(19) 0.0355(5) Uani 1 1 d . . . . .
H2 H 1.017676 0.292114 1.283709 0.043 Uiso 1 1 calc R . . . .
B3 B 0.89179(14) 0.25268(10) 1.1972(2) 0.0382(5) Uani 1 1 d . . . . .
H3 H 0.907524 0.205658 1.185531 0.046 Uiso 1 1 calc R . . . .
B4 B 0.80288(14) 0.27253(10) 1.2396(2) 0.0388(5) Uani 1 1 d . . . . .
H4 H 0.759978 0.238490 1.255945 0.047 Uiso 1 1 calc R . . . .
B5 B 0.81349(14) 0.33694(10) 1.32514(19) 0.0369(5) Uani 1 1 d . . . . .
H5A H 0.777703 0.345418 1.397828 0.044 Uiso 1 1 calc R . . . .
B6 B 0.90964(13) 0.35687(10) 1.33524(19) 0.0353(5) Uani 1 1 d . . . . .
H6A H 0.937228 0.378586 1.414761 0.042 Uiso 1 1 calc R . . . .
B7 B 0.93440(13) 0.37429(9) 1.19487(18) 0.0328(5) Uani 1 1 d . . . . .
H7A H 0.978003 0.408044 1.180188 0.039 Uiso 1 1 calc R . . . .
B8 B 0.92326(12) 0.30921(10) 1.10897(19) 0.0345(5) Uani 1 1 d . . . . .
H8A H 0.959653 0.300051 1.037337 0.041 Uiso 1 1 calc R . . . .
B9 B 0.82622(12) 0.28892(10) 1.09869(19) 0.0345(5) Uani 1 1 d . . . . .
H9 H 0.798447 0.266303 1.020332 0.041 Uiso 1 1 calc R . . . .
B10 B 0.77747(12) 0.34166(9) 1.17806(19) 0.0330(5) Uani 1 1 d . . . . .
H10 H 0.717667 0.353921 1.152176 0.040 Uiso 1 1 calc R . . . .
B11 B 0.84406(12) 0.39409(9) 1.23744(18) 0.0327(5) Uani 1 1 d . . . . .
H11 H 0.828151 0.440941 1.250715 0.039 Uiso 1 1 calc R . . . .
B12 B 0.85240(12) 0.36447(9) 1.09648(18) 0.0317(5) Uani 1 1 d . . . . .
N1A N 0.67139(10) 0.48242(8) 1.45205(15) 0.0459(5) Uani 1 1 d . . . . .
C1A C 0.60680(12) 0.71211(8) 0.69245(17) 0.0375(4) Uani 1 1 d . . . . .
H1A H 0.595631 0.737532 0.609940 0.045 Uiso 1 1 calc R . . . .
C2A C 0.65210(11) 0.60491(10) 1.04597(18) 0.0413(5) Uani 1 1 d . . . . .
C3A C 0.65971(11) 0.57903(10) 1.13646(18) 0.0422(5) Uani 1 1 d . . . . .
C4A C 0.66601(11) 0.54664(9) 1.24410(17) 0.0374(5) Uani 1 1 d . . . . .
C5A C 0.67358(11) 0.57443(10) 1.35126(18) 0.0399(5) Uani 1 1 d . . . . .
H5AA H 0.676983 0.615944 1.356043 0.048 Uiso 1 1 calc R . . . .
C6A C 0.67611(12) 0.54073(10) 1.45109(18) 0.0435(5) Uani 1 1 d . . . . .
H6AA H 0.681564 0.560481 1.523584 0.052 Uiso 1 1 calc R . . . .
C7A C 0.66525(14) 0.45625(10) 1.34877(19) 0.0504(6) Uani 1 1 d . . . . .
H7AA H 0.662346 0.414665 1.346847 0.060 Uiso 1 1 calc R . . . .
C8A C 0.66283(13) 0.48573(10) 1.24433(19) 0.0480(5) Uani 1 1 d . . . . .
H8AA H 0.659029 0.464591 1.173350 0.058 Uiso 1 1 calc R . . . .
B2A B 0.59385(13) 0.74715(10) 0.8186(2) 0.0374(5) Uani 1 1 d . . . . .
H2A H 0.574988 0.793733 0.825674 0.045 Uiso 1 1 calc R . . . .
B3A B 0.53138(13) 0.69150(10) 0.7620(2) 0.0372(5) Uani 1 1 d . . . . .
H3A H 0.471426 0.701344 0.731977 0.045 Uiso 1 1 calc R . . . .
B4A B 0.58406(14) 0.63981(10) 0.6889(2) 0.0387(5) Uani 1 1 d . . . . .
H4A H 0.558798 0.615636 0.610714 0.046 Uiso 1 1 calc R . . . .
B5A B 0.67911(14) 0.66348(10) 0.7005(2) 0.0388(5) Uani 1 1 d . . . . .
H5AB H 0.716403 0.654911 0.629781 0.047 Uiso 1 1 calc R . . . .
B6A B 0.68467(13) 0.72981(10) 0.7806(2) 0.0366(5) Uani 1 1 d . . . . .
H6AB H 0.725720 0.764954 0.762427 0.044 Uiso 1 1 calc R . . . .
B7A B 0.66018(12) 0.71541(10) 0.92213(19) 0.0347(5) Uani 1 1 d . . . . .
H7AB H 0.685371 0.740544 0.999156 0.042 Uiso 1 1 calc R . . . .
B8A B 0.56493(13) 0.69152(10) 0.91051(19) 0.0367(5) Uani 1 1 d . . . . .
H8AB H 0.527089 0.700922 0.980148 0.044 Uiso 1 1 calc R . . . .
B9A B 0.55880(13) 0.62443(10) 0.8301(2) 0.0369(5) Uani 1 1 d . . . . .
H9A H 0.517130 0.589435 0.846484 0.044 Uiso 1 1 calc R . . . .
B10A B 0.65111(13) 0.60714(9) 0.7920(2) 0.0364(5) Uani 1 1 d . . . . .
H10A H 0.670381 0.560759 0.783196 0.044 Uiso 1 1 calc R . . . .
B11A B 0.71362(13) 0.66294(9) 0.84935(19) 0.0344(5) Uani 1 1 d . . . . .
H11A H 0.773803 0.653392 0.878416 0.041 Uiso 1 1 calc R . . . .
B12A B 0.63856(13) 0.63905(10) 0.93002(19) 0.0347(5) Uani 1 1 d . . . . .
N2 N 1.09000(8) 0.38223(6) 0.74963(13) 0.0288(3) Uani 1 1 d . . . . .
C9 C 1.02641(11) 0.38648(9) 0.82704(17) 0.0401(5) Uani 1 1 d . . . . .
H9B H 0.981282 0.401385 0.780388 0.048 Uiso 1 1 calc R . . . .
H9C H 1.014717 0.346575 0.853835 0.048 Uiso 1 1 calc R . . . .
C10 C 1.04197(15) 0.42535(13) 0.9315(2) 0.0649(7) Uani 1 1 d . . . . .
H10B H 1.055510 0.464675 0.906394 0.097 Uiso 1 1 calc GR . . . .
H10C H 1.083524 0.408941 0.982392 0.097 Uiso 1 1 calc GR . . . .
H10D H 0.997018 0.427730 0.973683 0.097 Uiso 1 1 calc GR . . . .
C11 C 1.16017(11) 0.35821(9) 0.81568(18) 0.0390(5) Uani 1 1 d . . . . .
H11B H 1.178088 0.386955 0.876020 0.047 Uiso 1 1 calc R . . . .
H11C H 1.199618 0.354441 0.761491 0.047 Uiso 1 1 calc R . . . .
C12 C 1.15059(13) 0.29930(10) 0.8734(2) 0.0508(6) Uani 1 1 d . . . . .
H12A H 1.134662 0.270014 0.814247 0.076 Uiso 1 1 calc GR . . . .
H12B H 1.112479 0.302588 0.928664 0.076 Uiso 1 1 calc GR . . . .
H12C H 1.198433 0.287248 0.914416 0.076 Uiso 1 1 calc GR . . . .
C13 C 1.06324(12) 0.34165(9) 0.64952(17) 0.0413(5) Uani 1 1 d . . . . .
H13A H 1.049964 0.303266 0.681951 0.050 Uiso 1 1 calc R . . . .
H13B H 1.016961 0.358367 0.609026 0.050 Uiso 1 1 calc R . . . .
C14 C 1.11926(16) 0.33153(11) 0.5616(2) 0.0613(7) Uani 1 1 d . . . . .
H14A H 1.096373 0.307142 0.498315 0.092 Uiso 1 1 calc GR . . . .
H14B H 1.163579 0.311593 0.599022 0.092 Uiso 1 1 calc GR . . . .
H14C H 1.134202 0.369301 0.530560 0.092 Uiso 1 1 calc GR . . . .
C15 C 1.10925(11) 0.44223(8) 0.70433(17) 0.0367(4) Uani 1 1 d . . . . .
H15A H 1.128944 0.466829 0.770680 0.044 Uiso 1 1 calc R . . . .
H15B H 1.149852 0.437715 0.652368 0.044 Uiso 1 1 calc R . . . .
C16 C 1.04429(13) 0.47409(9) 0.63901(19) 0.0440(5) Uani 1 1 d . . . . .
H16A H 1.024849 0.450548 0.572105 0.066 Uiso 1 1 calc GR . . . .
H16B H 1.061530 0.512096 0.612205 0.066 Uiso 1 1 calc GR . . . .
H16C H 1.004426 0.480240 0.690429 0.066 Uiso 1 1 calc GR . . . .
N2A N 0.59255(8) 0.38890(6) 0.76792(13) 0.0277(3) Uani 1 1 d . . . . .
C9A C 0.57078(12) 0.33517(9) 0.83346(19) 0.0407(5) Uani 1 1 d . . . . .
H9AA H 0.530717 0.346389 0.882772 0.049 Uiso 1 1 calc R . . . .
H9AB H 0.549200 0.305984 0.776550 0.049 Uiso 1 1 calc R . . . .
C10A C 0.63282(13) 0.30608(11) 0.9090(2) 0.0532(6) Uani 1 1 d . . . . .
H10E H 0.671407 0.292082 0.860813 0.080 Uiso 1 1 calc GR . . . .
H10F H 0.612439 0.272822 0.949599 0.080 Uiso 1 1 calc GR . . . .
H10G H 0.655045 0.334377 0.965862 0.080 Uiso 1 1 calc GR . . . .
C11A C 0.65195(13) 0.37507(10) 0.6876(2) 0.0502(6) Uani 1 1 d . . . . .
H11D H 0.665184 0.411855 0.648839 0.060 Uiso 1 1 calc R . . . .
H11E H 0.697464 0.361448 0.735002 0.060 Uiso 1 1 calc R . . . .
C12A C 0.6315(2) 0.33008(14) 0.5960(3) 0.0923(11) Uani 1 1 d . . . . .
H12D H 0.673011 0.325558 0.547040 0.138 Uiso 1 1 calc GR . . . .
H12E H 0.586366 0.342724 0.548313 0.138 Uiso 1 1 calc GR . . . .
H12F H 0.621835 0.292483 0.632860 0.138 Uiso 1 1 calc GR . . . .
C13A C 0.52142(11) 0.41088(10) 0.70178(19) 0.0437(5) Uani 1 1 d . . . . .
H13C H 0.482713 0.415907 0.756857 0.052 Uiso 1 1 calc R . . . .
H13D H 0.503116 0.380569 0.644866 0.052 Uiso 1 1 calc R . . . .
C14A C 0.52960(13) 0.46823(10) 0.6379(2) 0.0528(6) Uani 1 1 d . . . . .
H14D H 0.568162 0.464015 0.583616 0.079 Uiso 1 1 calc GR . . . .
H14E H 0.544296 0.499303 0.693915 0.079 Uiso 1 1 calc GR . . . .
H14F H 0.481617 0.478446 0.595047 0.079 Uiso 1 1 calc GR . . . .
C15A C 0.62514(14) 0.43522(10) 0.8511(2) 0.0507(6) Uani 1 1 d . . . . .
H15C H 0.640814 0.469179 0.805868 0.061 Uiso 1 1 calc R . . . .
H15D H 0.670617 0.419151 0.895098 0.061 Uiso 1 1 calc R . . . .
C16A C 0.5716(2) 0.45654(14) 0.9367(2) 0.0886(11) Uani 1 1 d . . . . .
H16D H 0.525552 0.471271 0.894147 0.133 Uiso 1 1 calc GR . . . .
H16E H 0.595442 0.488117 0.984181 0.133 Uiso 1 1 calc GR . . . .
H16F H 0.559293 0.423999 0.986842 0.133 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C6 1.332(3) . ?
N1 C7 1.332(3) . ?
C1 H1 1.1200 . ?
C1 B2 1.700(3) . ?
C1 B3 1.701(3) . ?
C1 B4 1.699(3) . ?
C1 B5 1.702(3) . ?
C1 B6 1.696(3) . ?
C2 C3 1.205(3) . ?
C2 B12 1.548(3) . ?
C3 C4 1.440(3) . ?
C4 C5 1.390(3) . ?
C4 C8 1.393(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.385(3) . ?
C8 H8 0.9500 . ?
B2 H2 1.1200 . ?
B2 B3 1.774(3) . ?
B2 B6 1.773(3) . ?
B2 B7 1.774(3) . ?
B2 B8 1.767(3) . ?
B3 H3 1.1200 . ?
B3 B4 1.766(3) . ?
B3 B8 1.769(3) . ?
B3 B9 1.766(3) . ?
B4 H4 1.1200 . ?
B4 B5 1.772(3) . ?
B4 B9 1.761(3) . ?
B4 B10 1.772(3) . ?
B5 H5A 1.1200 . ?
B5 B6 1.773(3) . ?
B5 B10 1.769(3) . ?
B5 B11 1.769(3) . ?
B6 H6A 1.1200 . ?
B6 B7 1.769(3) . ?
B6 B11 1.771(3) . ?
B7 H7A 1.1200 . ?
B7 B8 1.788(3) . ?
B7 B11 1.790(3) . ?
B7 B12 1.788(3) . ?
B8 H8A 1.1200 . ?
B8 B9 1.790(3) . ?
B8 B12 1.784(3) . ?
B9 H9 1.1200 . ?
B9 B10 1.789(3) . ?
B9 B12 1.786(3) . ?
B10 H10 1.1200 . ?
B10 B11 1.781(3) . ?
B10 B12 1.786(3) . ?
B11 H11 1.1200 . ?
B11 B12 1.785(3) . ?
N1A C6A 1.333(3) . ?
N1A C7A 1.332(3) . ?
C1A H1A 1.1200 . ?
C1A B2A 1.700(3) . ?
C1A B3A 1.700(3) . ?
C1A B4A 1.698(3) . ?
C1A B5A 1.700(3) . ?
C1A B6A 1.699(3) . ?
C2A C3A 1.200(3) . ?
C2A B12A 1.552(3) . ?
C3A C4A 1.445(3) . ?
C4A C5A 1.389(3) . ?
C4A C8A 1.390(3) . ?
C5A H5AA 0.9500 . ?
C5A C6A 1.386(3) . ?
C6A H6AA 0.9500 . ?
C7A H7AA 0.9500 . ?
C7A C8A 1.381(3) . ?
C8A H8AA 0.9500 . ?
B2A H2A 1.1200 . ?
B2A B3A 1.777(3) . ?
B2A B6A 1.767(3) . ?
B2A B7A 1.763(3) . ?
B2A B8A 1.763(3) . ?
B3A H3A 1.1200 . ?
B3A B4A 1.772(3) . ?
B3A B8A 1.769(3) . ?
B3A B9A 1.770(3) . ?
B4A H4A 1.1200 . ?
B4A B5A 1.778(3) . ?
B4A B9A 1.771(3) . ?
B4A B10A 1.777(3) . ?
B5A H5AB 1.1200 . ?
B5A B6A 1.772(3) . ?
B5A B10A 1.767(3) . ?
B5A B11A 1.777(3) . ?
B6A H6AB 1.1200 . ?
B6A B7A 1.766(3) . ?
B6A B11A 1.776(3) . ?
B7A H7AB 1.1200 . ?
B7A B8A 1.782(3) . ?
B7A B11A 1.790(3) . ?
B7A B12A 1.788(3) . ?
B8A H8AB 1.1200 . ?
B8A B9A 1.789(3) . ?
B8A B12A 1.779(3) . ?
B9A H9A 1.1200 . ?
B9A B10A 1.792(3) . ?
B9A B12A 1.785(3) . ?
B10A H10A 1.1200 . ?
B10A B11A 1.782(3) . ?
B10A B12A 1.789(3) . ?
B11A H11A 1.1200 . ?
B11A B12A 1.789(3) . ?
N2 C9 1.514(2) . ?
N2 C11 1.512(2) . ?
N2 C13 1.526(2) . ?
N2 C15 1.516(2) . ?
C9 H9B 0.9900 . ?
C9 H9C 0.9900 . ?
C9 C10 1.505(3) . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H10D 0.9800 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 C12 1.517(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.510(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.514(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N2A C9A 1.511(2) . ?
N2A C11A 1.508(2) . ?
N2A C13A 1.510(2) . ?
N2A C15A 1.511(2) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.504(3) . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C10A H10G 0.9800 . ?
C11A H11D 0.9900 . ?
C11A H11E 0.9900 . ?
C11A C12A 1.496(4) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C14A 1.516(3) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.519(4) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 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
C6 N1 C7 116.20(18) . . ?
B2 C1 H1 117.4 . . ?
B2 C1 B3 62.86(13) . . ?
B2 C1 B5 115.17(15) . . ?
B3 C1 H1 117.7 . . ?
B3 C1 B5 114.87(16) . . ?
B4 C1 H1 117.7 . . ?
B4 C1 B2 114.83(16) . . ?
B4 C1 B3 62.58(13) . . ?
B4 C1 B5 62.80(13) . . ?
B5 C1 H1 117.5 . . ?
B6 C1 H1 117.5 . . ?
B6 C1 B2 62.94(13) . . ?
B6 C1 B3 114.99(15) . . ?
B6 C1 B4 114.88(15) . . ?
B6 C1 B5 62.88(13) . . ?
C3 C2 B12 175.6(2) . . ?
C2 C3 C4 176.1(2) . . ?
C5 C4 C3 120.96(19) . . ?
C5 C4 C8 117.24(18) . . ?
C8 C4 C3 121.77(19) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(2) . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 124.1(2) . . ?
N1 C6 H6 117.9 . . ?
C5 C6 H6 117.9 . . ?
N1 C7 H7 117.8 . . ?
N1 C7 C8 124.4(2) . . ?
C8 C7 H7 117.8 . . ?
C4 C8 H8 120.6 . . ?
C7 C8 C4 118.80(19) . . ?
C7 C8 H8 120.6 . . ?
C1 B2 H2 125.0 . . ?
C1 B2 B3 58.60(13) . . ?
C1 B2 B6 58.42(12) . . ?
C1 B2 B7 104.54(15) . . ?
C1 B2 B8 104.63(16) . . ?
B3 B2 H2 121.5 . . ?
B3 B2 B7 108.40(16) . . ?
B6 B2 H2 121.7 . . ?
B6 B2 B3 107.77(16) . . ?
B6 B2 B7 59.82(12) . . ?
B7 B2 H2 122.1 . . ?
B8 B2 H2 122.1 . . ?
B8 B2 B3 59.95(13) . . ?
B8 B2 B6 108.21(16) . . ?
B8 B2 B7 60.65(12) . . ?
C1 B3 B2 58.55(12) . . ?
C1 B3 H3 125.1 . . ?
C1 B3 B4 58.65(13) . . ?
C1 B3 B8 104.50(15) . . ?
C1 B3 B9 104.64(15) . . ?
B2 B3 H3 121.4 . . ?
B4 B3 B2 108.04(16) . . ?
B4 B3 H3 121.4 . . ?
B4 B3 B8 108.41(16) . . ?
B8 B3 B2 59.83(12) . . ?
B8 B3 H3 122.1 . . ?
B9 B3 B2 108.57(15) . . ?
B9 B3 H3 122.0 . . ?
B9 B3 B4 59.81(13) . . ?
B9 B3 B8 60.87(13) . . ?
C1 B4 B3 58.77(13) . . ?
C1 B4 H4 124.9 . . ?
C1 B4 B5 58.69(13) . . ?
C1 B4 B9 104.94(16) . . ?
C1 B4 B10 104.75(15) . . ?
B3 B4 H4 121.2 . . ?
B3 B4 B5 108.33(16) . . ?
B3 B4 B10 108.73(16) . . ?
B5 B4 H4 121.3 . . ?
B9 B4 B3 60.08(13) . . ?
B9 B4 H4 121.9 . . ?
B9 B4 B5 108.65(15) . . ?
B9 B4 B10 60.83(12) . . ?
B10 B4 H4 122.0 . . ?
B10 B4 B5 59.87(12) . . ?
C1 B5 B4 58.51(13) . . ?
C1 B5 H5A 125.0 . . ?
C1 B5 B6 58.39(13) . . ?
C1 B5 B10 104.76(15) . . ?
C1 B5 B11 104.59(15) . . ?
B4 B5 H5A 121.6 . . ?
B4 B5 B6 107.65(16) . . ?
B6 B5 H5A 121.6 . . ?
B10 B5 B4 60.06(13) . . ?
B10 B5 H5A 122.0 . . ?
B10 B5 B6 108.32(15) . . ?
B10 B5 B11 60.46(12) . . ?
B11 B5 B4 108.21(15) . . ?
B11 B5 H5A 122.2 . . ?
B11 B5 B6 60.02(13) . . ?
C1 B6 B2 58.64(12) . . ?
C1 B6 B5 58.73(13) . . ?
C1 B6 H6A 124.9 . . ?
C1 B6 B7 104.93(15) . . ?
C1 B6 B11 104.75(16) . . ?
B2 B6 H6A 121.3 . . ?
B5 B6 B2 108.21(16) . . ?
B5 B6 H6A 121.3 . . ?
B7 B6 B2 60.10(12) . . ?
B7 B6 B5 108.65(15) . . ?
B7 B6 H6A 121.9 . . ?
B7 B6 B11 60.76(12) . . ?
B11 B6 B2 108.59(15) . . ?
B11 B6 B5 59.89(13) . . ?
B11 B6 H6A 122.0 . . ?
B2 B7 H7A 122.0 . . ?
B2 B7 B8 59.49(12) . . ?
B2 B7 B11 107.74(15) . . ?
B2 B7 B12 107.29(15) . . ?
B6 B7 B2 60.08(12) . . ?
B6 B7 H7A 122.0 . . ?
B6 B7 B8 107.49(15) . . ?
B6 B7 B11 59.70(12) . . ?
B6 B7 B12 107.33(16) . . ?
B8 B7 H7A 122.0 . . ?
B8 B7 B11 107.75(15) . . ?
B8 B7 B12 59.86(12) . . ?
B11 B7 H7A 121.8 . . ?
B12 B7 H7A 122.1 . . ?
B12 B7 B11 59.86(12) . . ?
B2 B8 B3 60.22(13) . . ?
B2 B8 B7 59.86(12) . . ?
B2 B8 H8A 121.8 . . ?
B2 B8 B9 107.77(16) . . ?
B2 B8 B12 107.76(15) . . ?
B3 B8 B7 107.99(15) . . ?
B3 B8 H8A 121.9 . . ?
B3 B8 B9 59.48(13) . . ?
B3 B8 B12 107.49(16) . . ?
B7 B8 H8A 121.6 . . ?
B7 B8 B9 108.06(15) . . ?
B9 B8 H8A 121.9 . . ?
B12 B8 B7 60.08(12) . . ?
B12 B8 H8A 121.9 . . ?
B12 B8 B9 59.97(12) . . ?
B3 B9 B8 59.66(13) . . ?
B3 B9 H9 121.9 . . ?
B3 B9 B10 108.01(15) . . ?
B3 B9 B12 107.53(15) . . ?
B4 B9 B3 60.10(13) . . ?
B4 B9 B8 107.68(16) . . ?
B4 B9 H9 121.9 . . ?
B4 B9 B10 59.90(12) . . ?
B4 B9 B12 107.61(15) . . ?
B8 B9 H9 121.9 . . ?
B10 B9 B8 107.90(15) . . ?
B10 B9 H9 121.7 . . ?
B12 B9 B8 59.85(12) . . ?
B12 B9 H9 122.0 . . ?
B12 B9 B10 59.96(12) . . ?
B4 B10 B9 59.27(13) . . ?
B4 B10 H10 122.2 . . ?
B4 B10 B11 107.68(16) . . ?
B4 B10 B12 107.11(15) . . ?
B5 B10 B4 60.07(13) . . ?
B5 B10 B9 107.57(16) . . ?
B5 B10 H10 121.9 . . ?
B5 B10 B11 59.78(12) . . ?
B5 B10 B12 107.56(16) . . ?
B9 B10 H10 121.9 . . ?
B11 B10 B9 108.02(15) . . ?
B11 B10 H10 121.7 . . ?
B11 B10 B12 60.06(12) . . ?
B12 B10 B9 59.96(12) . . ?
B12 B10 H10 122.0 . . ?
B5 B11 B6 60.09(13) . . ?
B5 B11 B7 107.84(15) . . ?
B5 B11 B10 59.76(13) . . ?
B5 B11 H11 121.9 . . ?
B5 B11 B12 107.59(15) . . ?
B6 B11 B7 59.54(12) . . ?
B6 B11 B10 107.82(15) . . ?
B6 B11 H11 122.1 . . ?
B6 B11 B12 107.32(15) . . ?
B7 B11 H11 121.7 . . ?
B10 B11 B7 108.27(15) . . ?
B10 B11 H11 121.6 . . ?
B10 B11 B12 60.12(12) . . ?
B12 B11 B7 60.01(12) . . ?
B12 B11 H11 122.0 . . ?
C2 B12 B7 120.63(17) . . ?
C2 B12 B8 119.39(17) . . ?
C2 B12 B9 121.20(17) . . ?
C2 B12 B10 123.55(17) . . ?
C2 B12 B11 123.36(17) . . ?
B8 B12 B7 60.06(12) . . ?
B8 B12 B9 60.18(12) . . ?
B8 B12 B10 108.27(15) . . ?
B8 B12 B11 108.12(15) . . ?
B9 B12 B7 108.21(15) . . ?
B9 B12 B10 60.08(12) . . ?
B10 B12 B7 108.13(15) . . ?
B11 B12 B7 60.13(12) . . ?
B11 B12 B9 107.93(15) . . ?
B11 B12 B10 59.83(12) . . ?
C7A N1A C6A 116.07(18) . . ?
B2A C1A H1A 117.6 . . ?
B2A C1A B3A 63.01(13) . . ?
B2A C1A B5A 114.96(16) . . ?
B3A C1A H1A 117.4 . . ?
B3A C1A B5A 115.24(15) . . ?
B4A C1A H1A 117.3 . . ?
B4A C1A B2A 115.21(15) . . ?
B4A C1A B3A 62.87(13) . . ?
B4A C1A B5A 63.09(13) . . ?
B4A C1A B6A 115.26(16) . . ?
B5A C1A H1A 117.4 . . ?
B6A C1A H1A 117.6 . . ?
B6A C1A B2A 62.64(13) . . ?
B6A C1A B3A 115.07(16) . . ?
B6A C1A B5A 62.85(13) . . ?
C3A C2A B12A 177.4(2) . . ?
C2A C3A C4A 177.7(2) . . ?
C5A C4A C3A 122.1(2) . . ?
C5A C4A C8A 117.05(18) . . ?
C8A C4A C3A 120.8(2) . . ?
C4A C5A H5AA 120.5 . . ?
C6A C5A C4A 119.0(2) . . ?
C6A C5A H5AA 120.5 . . ?
N1A C6A C5A 124.3(2) . . ?
N1A C6A H6AA 117.9 . . ?
C5A C6A H6AA 117.9 . . ?
N1A C7A H7AA 117.9 . . ?
N1A C7A C8A 124.2(2) . . ?
C8A C7A H7AA 117.9 . . ?
C4A C8A H8AA 120.3 . . ?
C7A C8A C4A 119.3(2) . . ?
C7A C8A H8AA 120.3 . . ?
C1A B2A H2A 125.0 . . ?
C1A B2A B3A 58.50(12) . . ?
C1A B2A B6A 58.66(13) . . ?
C1A B2A B7A 104.80(15) . . ?
C1A B2A B8A 104.54(15) . . ?
B3A B2A H2A 121.4 . . ?
B6A B2A H2A 121.4 . . ?
B6A B2A B3A 108.07(16) . . ?
B7A B2A H2A 121.9 . . ?
B7A B2A B3A 108.62(16) . . ?
B7A B2A B6A 60.02(13) . . ?
B8A B2A H2A 122.1 . . ?
B8A B2A B3A 59.96(13) . . ?
B8A B2A B6A 108.46(16) . . ?
B8A B2A B7A 60.72(13) . . ?
C1A B3A B2A 58.49(13) . . ?
C1A B3A H3A 125.2 . . ?
C1A B3A B4A 58.51(13) . . ?
C1A B3A B8A 104.30(16) . . ?
C1A B3A B9A 104.51(16) . . ?
B2A B3A H3A 121.6 . . ?
B4A B3A B2A 107.89(17) . . ?
B4A B3A H3A 121.4 . . ?
B8A B3A B2A 59.65(13) . . ?
B8A B3A H3A 122.2 . . ?
B8A B3A B4A 108.45(16) . . ?
B8A B3A B9A 60.74(13) . . ?
B9A B3A B2A 108.27(16) . . ?
B9A B3A H3A 122.0 . . ?
B9A B3A B4A 60.00(13) . . ?
C1A B4A B3A 58.62(12) . . ?
C1A B4A H4A 125.1 . . ?
C1A B4A B5A 58.52(13) . . ?
C1A B4A B9A 104.54(16) . . ?
C1A B4A B10A 104.21(16) . . ?
B3A B4A H4A 121.4 . . ?
B3A B4A B5A 107.99(16) . . ?
B3A B4A B10A 108.29(16) . . ?
B5A B4A H4A 121.6 . . ?
B9A B4A B3A 59.93(13) . . ?
B9A B4A H4A 122.1 . . ?
B9A B4A B5A 108.25(17) . . ?
B9A B4A B10A 60.66(13) . . ?
B10A B4A H4A 122.3 . . ?
B10A B4A B5A 59.60(13) . . ?
C1A B5A B4A 58.39(13) . . ?
C1A B5A H5AB 125.1 . . ?
C1A B5A B6A 58.54(12) . . ?
C1A B5A B10A 104.57(16) . . ?
C1A B5A B11A 104.67(16) . . ?
B4A B5A H5AB 121.4 . . ?
B6A B5A B4A 107.84(16) . . ?
B6A B5A H5AB 121.5 . . ?
B6A B5A B11A 60.04(13) . . ?
B10A B5A B4A 60.19(13) . . ?
B10A B5A H5AB 122.2 . . ?
B10A B5A B6A 108.20(16) . . ?
B10A B5A B11A 60.38(13) . . ?
B11A B5A B4A 108.46(16) . . ?
B11A B5A H5AB 122.1 . . ?
C1A B6A B2A 58.70(13) . . ?
C1A B6A B5A 58.61(13) . . ?
C1A B6A H6AB 125.0 . . ?
C1A B6A B7A 104.73(16) . . ?
C1A B6A B11A 104.78(15) . . ?
B2A B6A B5A 108.21(16) . . ?
B2A B6A H6AB 121.4 . . ?
B2A B6A B11A 108.53(16) . . ?
B5A B6A H6AB 121.3 . . ?
B5A B6A B11A 60.11(13) . . ?
B7A B6A B2A 59.90(13) . . ?
B7A B6A B5A 108.67(15) . . ?
B7A B6A H6AB 122.0 . . ?
B7A B6A B11A 60.72(12) . . ?
B11A B6A H6AB 122.0 . . ?
B2A B7A B6A 60.08(13) . . ?
B2A B7A H7AB 121.9 . . ?
B2A B7A B8A 59.64(13) . . ?
B2A B7A B11A 108.04(16) . . ?
B2A B7A B12A 107.41(16) . . ?
B6A B7A H7AB 121.9 . . ?
B6A B7A B8A 107.65(16) . . ?
B6A B7A B11A 59.92(12) . . ?
B6A B7A B12A 107.56(15) . . ?
B8A B7A H7AB 122.0 . . ?
B8A B7A B11A 107.95(16) . . ?
B8A B7A B12A 59.77(13) . . ?
B11A B7A H7AB 121.6 . . ?
B12A B7A H7AB 122.1 . . ?
B12A B7A B11A 60.02(12) . . ?
B2A B8A B3A 60.39(13) . . ?
B2A B8A B7A 59.64(13) . . ?
B2A B8A H8AB 121.8 . . ?
B2A B8A B9A 107.99(15) . . ?
B2A B8A B12A 107.81(16) . . ?
B3A B8A B7A 108.12(16) . . ?
B3A B8A H8AB 121.7 . . ?
B3A B8A B9A 59.65(13) . . ?
B3A B8A B12A 107.77(16) . . ?
B7A B8A H8AB 121.6 . . ?
B7A B8A B9A 108.27(16) . . ?
B9A B8A H8AB 121.7 . . ?
B12A B8A B7A 60.27(13) . . ?
B12A B8A H8AB 121.8 . . ?
B12A B8A B9A 60.03(13) . . ?
B3A B9A B4A 60.06(13) . . ?
B3A B9A B8A 59.60(13) . . ?
B3A B9A H9A 122.0 . . ?
B3A B9A B10A 107.75(16) . . ?
B3A B9A B12A 107.47(16) . . ?
B4A B9A B8A 107.59(16) . . ?
B4A B9A H9A 121.8 . . ?
B4A B9A B10A 59.85(13) . . ?
B4A B9A B12A 107.77(16) . . ?
B8A B9A H9A 122.1 . . ?
B8A B9A B10A 107.59(16) . . ?
B10A B9A H9A 121.8 . . ?
B12A B9A B8A 59.70(13) . . ?
B12A B9A H9A 121.9 . . ?
B12A B9A B10A 60.01(13) . . ?
B4A B10A B9A 59.49(13) . . ?
B4A B10A H10A 121.9 . . ?
B4A B10A B11A 108.24(15) . . ?
B4A B10A B12A 107.31(16) . . ?
B5A B10A B4A 60.20(13) . . ?
B5A B10A B9A 107.80(16) . . ?
B5A B10A H10A 121.7 . . ?
B5A B10A B11A 60.09(13) . . ?
B5A B10A B12A 107.78(15) . . ?
B9A B10A H10A 121.9 . . ?
B11A B10A B9A 108.20(16) . . ?
B11A B10A H10A 121.4 . . ?
B11A B10A B12A 60.15(12) . . ?
B12A B10A B9A 59.79(13) . . ?
B12A B10A H10A 122.0 . . ?
B5A B11A B7A 107.39(16) . . ?
B5A B11A B10A 59.53(13) . . ?
B5A B11A H11A 122.2 . . ?
B5A B11A B12A 107.31(16) . . ?
B6A B11A B5A 59.85(13) . . ?
B6A B11A B7A 59.36(12) . . ?
B6A B11A B10A 107.39(16) . . ?
B6A B11A H11A 122.3 . . ?
B6A B11A B12A 107.07(16) . . ?
B7A B11A H11A 121.9 . . ?
B10A B11A B7A 107.99(16) . . ?
B10A B11A H11A 121.8 . . ?
B10A B11A B12A 60.11(13) . . ?
B12A B11A B7A 59.94(12) . . ?
B12A B11A H11A 122.1 . . ?
C2A B12A B7A 121.02(18) . . ?
C2A B12A B8A 120.18(17) . . ?
C2A B12A B9A 121.31(17) . . ?
C2A B12A B10A 123.12(18) . . ?
C2A B12A B11A 122.62(17) . . ?
B7A B12A B10A 107.78(15) . . ?
B7A B12A B11A 60.04(12) . . ?
B8A B12A B7A 59.97(13) . . ?
B8A B12A B9A 60.27(13) . . ?
B8A B12A B10A 108.18(15) . . ?
B8A B12A B11A 108.14(15) . . ?
B9A B12A B7A 108.23(15) . . ?
B9A B12A B10A 60.19(13) . . ?
B9A B12A B11A 108.20(15) . . ?
B10A B12A B11A 59.74(12) . . ?
C9 N2 C13 106.73(15) . . ?
C9 N2 C15 110.71(15) . . ?
C11 N2 C9 110.96(14) . . ?
C11 N2 C13 110.69(15) . . ?
C11 N2 C15 107.32(14) . . ?
C15 N2 C13 110.47(14) . . ?
N2 C9 H9B 108.6 . . ?
N2 C9 H9C 108.6 . . ?
H9B C9 H9C 107.5 . . ?
C10 C9 N2 114.81(17) . . ?
C10 C9 H9B 108.6 . . ?
C10 C9 H9C 108.6 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
C9 C10 H10D 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H10B C10 H10D 109.5 . . ?
H10C C10 H10D 109.5 . . ?
N2 C11 H11B 108.5 . . ?
N2 C11 H11C 108.5 . . ?
N2 C11 C12 114.94(16) . . ?
H11B C11 H11C 107.5 . . ?
C12 C11 H11B 108.5 . . ?
C12 C11 H11C 108.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 108.5 . . ?
N2 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 N2 115.03(18) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 108.6 . . ?
N2 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 N2 114.70(16) . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11A N2A C9A 111.64(15) . . ?
C11A N2A C13A 111.41(15) . . ?
C11A N2A C15A 106.68(16) . . ?
C13A N2A C9A 106.27(14) . . ?
C13A N2A C15A 110.49(16) . . ?
C15A N2A C9A 110.41(15) . . ?
N2A C9A H9AA 108.3 . . ?
N2A C9A H9AB 108.3 . . ?
H9AA C9A H9AB 107.4 . . ?
C10A C9A N2A 116.09(17) . . ?
C10A C9A H9AA 108.3 . . ?
C10A C9A H9AB 108.3 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
C9A C10A H10G 109.5 . . ?
H10E C10A H10F 109.5 . . ?
H10E C10A H10G 109.5 . . ?
H10F C10A H10G 109.5 . . ?
N2A C11A H11D 108.3 . . ?
N2A C11A H11E 108.3 . . ?
H11D C11A H11E 107.4 . . ?
C12A C11A N2A 116.1(2) . . ?
C12A C11A H11D 108.3 . . ?
C12A C11A H11E 108.3 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
N2A C13A H13C 108.6 . . ?
N2A C13A H13D 108.6 . . ?
N2A C13A C14A 114.80(17) . . ?
H13C C13A H13D 107.5 . . ?
C14A C13A H13C 108.6 . . ?
C14A C13A H13D 108.6 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N2A C15A H15C 108.7 . . ?
N2A C15A H15D 108.7 . . ?
N2A C15A C16A 114.2(2) . . ?
H15C C15A H15D 107.6 . . ?
C16A C15A H15C 108.7 . . ?
C16A C15A H15D 108.7 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C7 C8 C4 1.1(3) . . . . ?
C1 B2 B3 B4 32.80(15) . . . . ?
C1 B2 B3 B8 134.03(16) . . . . ?
C1 B2 B3 B9 96.15(17) . . . . ?
C1 B2 B6 B5 -32.81(15) . . . . ?
C1 B2 B6 B7 -134.30(16) . . . . ?
C1 B2 B6 B11 -96.30(17) . . . . ?
C1 B2 B7 B6 39.04(14) . . . . ?
C1 B2 B7 B8 -98.83(16) . . . . ?
C1 B2 B7 B11 1.72(19) . . . . ?
C1 B2 B7 B12 -61.38(18) . . . . ?
C1 B2 B8 B3 -39.36(14) . . . . ?
C1 B2 B8 B7 98.68(16) . . . . ?
C1 B2 B8 B9 -2.3(2) . . . . ?
C1 B2 B8 B12 61.02(19) . . . . ?
C1 B3 B4 B5 32.75(15) . . . . ?
C1 B3 B4 B9 134.17(16) . . . . ?
C1 B3 B4 B10 96.25(17) . . . . ?
C1 B3 B8 B2 39.31(15) . . . . ?
C1 B3 B8 B7 1.9(2) . . . . ?
C1 B3 B8 B9 -98.91(17) . . . . ?
C1 B3 B8 B12 -61.54(19) . . . . ?
C1 B3 B9 B4 -39.28(15) . . . . ?
C1 B3 B9 B8 98.67(16) . . . . ?
C1 B3 B9 B10 -2.0(2) . . . . ?
C1 B3 B9 B12 61.35(19) . . . . ?
C1 B4 B5 B6 32.86(14) . . . . ?
C1 B4 B5 B10 134.24(16) . . . . ?
C1 B4 B5 B11 96.28(17) . . . . ?
C1 B4 B9 B3 39.40(14) . . . . ?
C1 B4 B9 B8 2.1(2) . . . . ?
C1 B4 B9 B10 -98.79(16) . . . . ?
C1 B4 B9 B12 -61.08(19) . . . . ?
C1 B4 B10 B5 -39.27(15) . . . . ?
C1 B4 B10 B9 99.11(17) . . . . ?
C1 B4 B10 B11 -1.7(2) . . . . ?
C1 B4 B10 B12 61.52(18) . . . . ?
C1 B5 B6 B2 32.78(14) . . . . ?
C1 B5 B6 B7 96.49(16) . . . . ?
C1 B5 B6 B11 134.15(16) . . . . ?
C1 B5 B10 B4 39.18(15) . . . . ?
C1 B5 B10 B9 2.4(2) . . . . ?
C1 B5 B10 B11 -98.63(17) . . . . ?
C1 B5 B10 B12 -60.84(19) . . . . ?
C1 B5 B11 B6 -39.15(14) . . . . ?
C1 B5 B11 B7 -2.2(2) . . . . ?
C1 B5 B11 B10 98.93(16) . . . . ?
C1 B5 B11 B12 61.10(19) . . . . ?
C1 B6 B7 B2 -39.23(15) . . . . ?
C1 B6 B7 B8 -1.9(2) . . . . ?
C1 B6 B7 B11 98.79(16) . . . . ?
C1 B6 B7 B12 61.12(19) . . . . ?
C1 B6 B11 B5 39.36(14) . . . . ?
C1 B6 B11 B7 -99.08(16) . . . . ?
C1 B6 B11 B10 2.0(2) . . . . ?
C1 B6 B11 B12 -61.35(18) . . . . ?
C3 C4 C5 C6 176.5(2) . . . . ?
C3 C4 C8 C7 -177.48(18) . . . . ?
C4 C5 C6 N1 1.0(4) . . . . ?
C5 C4 C8 C7 0.6(3) . . . . ?
C6 N1 C7 C8 -1.7(3) . . . . ?
C7 N1 C6 C5 0.6(3) . . . . ?
C8 C4 C5 C6 -1.6(3) . . . . ?
B2 C1 B3 B4 -142.91(16) . . . . ?
B2 C1 B3 B8 -39.94(15) . . . . ?
B2 C1 B3 B9 -103.06(16) . . . . ?
B2 C1 B4 B3 36.25(16) . . . . ?
B2 C1 B4 B5 -106.81(17) . . . . ?
B2 C1 B4 B9 -3.8(2) . . . . ?
B2 C1 B4 B10 -67.0(2) . . . . ?
B2 C1 B5 B4 106.28(18) . . . . ?
B2 C1 B5 B6 -36.34(16) . . . . ?
B2 C1 B5 B10 66.3(2) . . . . ?
B2 C1 B5 B11 3.6(2) . . . . ?
B2 C1 B6 B5 142.97(16) . . . . ?
B2 C1 B6 B7 39.95(15) . . . . ?
B2 C1 B6 B11 103.04(16) . . . . ?
B2 B3 B4 C1 -32.75(14) . . . . ?
B2 B3 B4 B5 0.0(2) . . . . ?
B2 B3 B4 B9 101.42(17) . . . . ?
B2 B3 B4 B10 63.5(2) . . . . ?
B2 B3 B8 B7 -37.44(15) . . . . ?
B2 B3 B8 B9 -138.21(16) . . . . ?
B2 B3 B8 B12 -100.85(16) . . . . ?
B2 B3 B9 B4 -100.52(17) . . . . ?
B2 B3 B9 B8 37.43(15) . . . . ?
B2 B3 B9 B10 -63.2(2) . . . . ?
B2 B3 B9 B12 0.1(2) . . . . ?
B2 B6 B7 B8 37.30(15) . . . . ?
B2 B6 B7 B11 138.02(16) . . . . ?
B2 B6 B7 B12 100.35(16) . . . . ?
B2 B6 B11 B5 100.72(17) . . . . ?
B2 B6 B11 B7 -37.71(15) . . . . ?
B2 B6 B11 B10 63.4(2) . . . . ?
B2 B6 B11 B12 0.0(2) . . . . ?
B2 B7 B8 B3 37.60(15) . . . . ?
B2 B7 B8 B9 100.48(17) . . . . ?
B2 B7 B8 B12 137.83(16) . . . . ?
B2 B7 B11 B5 0.3(2) . . . . ?
B2 B7 B11 B6 37.49(14) . . . . ?
B2 B7 B11 B10 -62.87(18) . . . . ?
B2 B7 B11 B12 -100.09(16) . . . . ?
B2 B7 B12 C2 -145.77(18) . . . . ?
B2 B7 B12 B8 -37.28(15) . . . . ?
B2 B7 B12 B9 0.2(2) . . . . ?
B2 B7 B12 B10 63.79(19) . . . . ?
B2 B7 B12 B11 100.85(16) . . . . ?
B2 B8 B9 B3 -37.40(15) . . . . ?
B2 B8 B9 B4 0.2(2) . . . . ?
B2 B8 B9 B10 63.40(19) . . . . ?
B2 B8 B9 B12 100.65(16) . . . . ?
B2 B8 B12 C2 148.08(18) . . . . ?
B2 B8 B12 B7 37.56(15) . . . . ?
B2 B8 B12 B9 -100.67(17) . . . . ?
B2 B8 B12 B10 -63.28(19) . . . . ?
B2 B8 B12 B11 0.0(2) . . . . ?
B3 C1 B2 B6 142.65(16) . . . . ?
B3 C1 B2 B7 102.92(16) . . . . ?
B3 C1 B2 B8 40.03(15) . . . . ?
B3 C1 B4 B5 -143.06(16) . . . . ?
B3 C1 B4 B9 -40.05(15) . . . . ?
B3 C1 B4 B10 -103.21(16) . . . . ?
B3 C1 B5 B4 36.02(16) . . . . ?
B3 C1 B5 B6 -106.60(18) . . . . ?
B3 C1 B5 B10 -3.9(2) . . . . ?
B3 C1 B5 B11 -66.6(2) . . . . ?
B3 C1 B6 B2 -36.56(16) . . . . ?
B3 C1 B6 B5 106.41(18) . . . . ?
B3 C1 B6 B7 3.4(2) . . . . ?
B3 C1 B6 B11 66.5(2) . . . . ?
B3 B2 B6 C1 32.94(15) . . . . ?
B3 B2 B6 B5 0.1(2) . . . . ?
B3 B2 B6 B7 -101.36(17) . . . . ?
B3 B2 B6 B11 -63.4(2) . . . . ?
B3 B2 B7 B6 100.29(17) . . . . ?
B3 B2 B7 B8 -37.58(15) . . . . ?
B3 B2 B7 B11 62.97(19) . . . . ?
B3 B2 B7 B12 -0.1(2) . . . . ?
B3 B2 B8 B7 138.04(16) . . . . ?
B3 B2 B8 B9 37.07(15) . . . . ?
B3 B2 B8 B12 100.38(17) . . . . ?
B3 B4 B5 C1 -32.78(15) . . . . ?
B3 B4 B5 B6 0.1(2) . . . . ?
B3 B4 B5 B10 101.46(17) . . . . ?
B3 B4 B5 B11 63.5(2) . . . . ?
B3 B4 B9 B8 -37.35(15) . . . . ?
B3 B4 B9 B10 -138.20(16) . . . . ?
B3 B4 B9 B12 -100.48(17) . . . . ?
B3 B4 B10 B5 -100.79(18) . . . . ?
B3 B4 B10 B9 37.59(15) . . . . ?
B3 B4 B10 B11 -63.3(2) . . . . ?
B3 B4 B10 B12 0.0(2) . . . . ?
B3 B8 B9 B4 37.55(15) . . . . ?
B3 B8 B9 B10 100.80(17) . . . . ?
B3 B8 B9 B12 138.04(16) . . . . ?
B3 B8 B12 C2 -148.40(18) . . . . ?
B3 B8 B12 B7 101.08(16) . . . . ?
B3 B8 B12 B9 -37.15(15) . . . . ?
B3 B8 B12 B10 0.2(2) . . . . ?
B3 B8 B12 B11 63.57(19) . . . . ?
B3 B9 B10 B4 -37.42(15) . . . . ?
B3 B9 B10 B5 -0.3(2) . . . . ?
B3 B9 B10 B11 62.85(19) . . . . ?
B3 B9 B10 B12 100.24(17) . . . . ?
B3 B9 B12 C2 145.55(18) . . . . ?
B3 B9 B12 B7 -0.2(2) . . . . ?
B3 B9 B12 B8 37.23(14) . . . . ?
B3 B9 B12 B10 -101.06(16) . . . . ?
B3 B9 B12 B11 -63.79(19) . . . . ?
B4 C1 B2 B3 -36.14(16) . . . . ?
B4 C1 B2 B6 106.51(17) . . . . ?
B4 C1 B2 B7 66.78(19) . . . . ?
B4 C1 B2 B8 3.9(2) . . . . ?
B4 C1 B3 B2 142.91(16) . . . . ?
B4 C1 B3 B8 102.97(17) . . . . ?
B4 C1 B3 B9 39.85(15) . . . . ?
B4 C1 B5 B6 -142.62(16) . . . . ?
B4 C1 B5 B10 -39.94(15) . . . . ?
B4 C1 B5 B11 -102.67(16) . . . . ?
B4 C1 B6 B2 -106.44(18) . . . . ?
B4 C1 B6 B5 36.53(16) . . . . ?
B4 C1 B6 B7 -66.5(2) . . . . ?
B4 C1 B6 B11 -3.4(2) . . . . ?
B4 B3 B8 B2 100.61(17) . . . . ?
B4 B3 B8 B7 63.2(2) . . . . ?
B4 B3 B8 B9 -37.60(15) . . . . ?
B4 B3 B8 B12 -0.2(2) . . . . ?
B4 B3 B9 B8 137.95(16) . . . . ?
B4 B3 B9 B10 37.33(15) . . . . ?
B4 B3 B9 B12 100.63(16) . . . . ?
B4 B5 B6 C1 -32.91(14) . . . . ?
B4 B5 B6 B2 -0.1(2) . . . . ?
B4 B5 B6 B7 63.59(19) . . . . ?
B4 B5 B6 B11 101.25(16) . . . . ?
B4 B5 B10 B9 -36.79(15) . . . . ?
B4 B5 B10 B11 -137.81(16) . . . . ?
B4 B5 B10 B12 -100.01(16) . . . . ?
B4 B5 B11 B6 -100.30(17) . . . . ?
B4 B5 B11 B7 -63.4(2) . . . . ?
B4 B5 B11 B10 37.79(15) . . . . ?
B4 B5 B11 B12 0.0(2) . . . . ?
B4 B9 B10 B5 37.14(15) . . . . ?
B4 B9 B10 B11 100.27(17) . . . . ?
B4 B9 B10 B12 137.66(17) . . . . ?
B4 B9 B12 C2 -151.08(18) . . . . ?
B4 B9 B12 B7 63.19(19) . . . . ?
B4 B9 B12 B8 100.61(17) . . . . ?
B4 B9 B12 B10 -37.69(15) . . . . ?
B4 B9 B12 B11 -0.4(2) . . . . ?
B4 B10 B11 B5 -37.66(15) . . . . ?
B4 B10 B11 B6 -0.2(2) . . . . ?
B4 B10 B11 B7 62.77(18) . . . . ?
B4 B10 B11 B12 99.95(16) . . . . ?
B4 B10 B12 C2 146.89(19) . . . . ?
B4 B10 B12 B7 -63.73(19) . . . . ?
B4 B10 B12 B8 -0.1(2) . . . . ?
B4 B10 B12 B9 37.28(15) . . . . ?
B4 B10 B12 B11 -100.92(16) . . . . ?
B5 C1 B2 B3 -106.33(18) . . . . ?
B5 C1 B2 B6 36.32(16) . . . . ?
B5 C1 B2 B7 -3.4(2) . . . . ?
B5 C1 B2 B8 -66.3(2) . . . . ?
B5 C1 B3 B2 106.81(18) . . . . ?
B5 C1 B3 B4 -36.10(16) . . . . ?
B5 C1 B3 B8 66.9(2) . . . . ?
B5 C1 B3 B9 3.8(2) . . . . ?
B5 C1 B4 B3 143.06(16) . . . . ?
B5 C1 B4 B9 103.01(16) . . . . ?
B5 C1 B4 B10 39.84(14) . . . . ?
B5 C1 B6 B2 -142.97(16) . . . . ?
B5 C1 B6 B7 -103.02(16) . . . . ?
B5 C1 B6 B11 -39.93(14) . . . . ?
B5 B4 B9 B3 100.88(18) . . . . ?
B5 B4 B9 B8 63.5(2) . . . . ?
B5 B4 B9 B10 -37.32(15) . . . . ?
B5 B4 B9 B12 0.4(2) . . . . ?
B5 B4 B10 B9 138.38(17) . . . . ?
B5 B4 B10 B11 37.53(15) . . . . ?
B5 B4 B10 B12 100.78(17) . . . . ?
B5 B6 B7 B2 -100.74(17) . . . . ?
B5 B6 B7 B8 -63.45(19) . . . . ?
B5 B6 B7 B11 37.28(14) . . . . ?
B5 B6 B7 B12 -0.4(2) . . . . ?
B5 B6 B11 B7 -138.44(16) . . . . ?
B5 B6 B11 B10 -37.32(14) . . . . ?
B5 B6 B11 B12 -100.71(16) . . . . ?
B5 B10 B11 B6 37.47(15) . . . . ?
B5 B10 B11 B7 100.43(16) . . . . ?
B5 B10 B11 B12 137.60(16) . . . . ?
B5 B10 B12 C2 -149.86(19) . . . . ?
B5 B10 B12 B7 -0.5(2) . . . . ?
B5 B10 B12 B8 63.10(18) . . . . ?
B5 B10 B12 B9 100.53(16) . . . . ?
B5 B10 B12 B11 -37.67(14) . . . . ?
B5 B11 B12 C2 150.17(18) . . . . ?
B5 B11 B12 B7 -100.84(16) . . . . ?
B5 B11 B12 B8 -63.36(19) . . . . ?
B5 B11 B12 B9 0.3(2) . . . . ?
B5 B11 B12 B10 37.67(15) . . . . ?
B6 C1 B2 B3 -142.65(16) . . . . ?
B6 C1 B2 B7 -39.73(14) . . . . ?
B6 C1 B2 B8 -102.63(16) . . . . ?
B6 C1 B3 B2 36.59(16) . . . . ?
B6 C1 B3 B4 -106.33(18) . . . . ?
B6 C1 B3 B8 -3.4(2) . . . . ?
B6 C1 B3 B9 -66.5(2) . . . . ?
B6 C1 B4 B3 106.50(18) . . . . ?
B6 C1 B4 B5 -36.56(16) . . . . ?
B6 C1 B4 B9 66.4(2) . . . . ?
B6 C1 B4 B10 3.3(2) . . . . ?
B6 C1 B5 B4 142.62(16) . . . . ?
B6 C1 B5 B10 102.68(16) . . . . ?
B6 C1 B5 B11 39.95(14) . . . . ?
B6 B2 B3 C1 -32.87(14) . . . . ?
B6 B2 B3 B4 -0.1(2) . . . . ?
B6 B2 B3 B8 101.16(17) . . . . ?
B6 B2 B3 B9 63.28(19) . . . . ?
B6 B2 B7 B8 -137.87(17) . . . . ?
B6 B2 B7 B11 -37.32(15) . . . . ?
B6 B2 B7 B12 -100.42(17) . . . . ?
B6 B2 B8 B3 -100.42(18) . . . . ?
B6 B2 B8 B7 37.62(15) . . . . ?
B6 B2 B8 B9 -63.3(2) . . . . ?
B6 B2 B8 B12 0.0(2) . . . . ?
B6 B5 B10 B4 100.25(17) . . . . ?
B6 B5 B10 B9 63.46(19) . . . . ?
B6 B5 B10 B11 -37.56(14) . . . . ?
B6 B5 B10 B12 0.2(2) . . . . ?
B6 B5 B11 B7 36.92(14) . . . . ?
B6 B5 B11 B10 138.08(16) . . . . ?
B6 B5 B11 B12 100.25(16) . . . . ?
B6 B7 B8 B2 -37.56(15) . . . . ?
B6 B7 B8 B3 0.0(2) . . . . ?
B6 B7 B8 B9 62.92(19) . . . . ?
B6 B7 B8 B12 100.27(17) . . . . ?
B6 B7 B11 B5 -37.17(15) . . . . ?
B6 B7 B11 B10 -100.36(16) . . . . ?
B6 B7 B11 B12 -137.58(16) . . . . ?
B6 B7 B12 C2 150.98(18) . . . . ?
B6 B7 B12 B8 -100.53(16) . . . . ?
B6 B7 B12 B9 -63.05(19) . . . . ?
B6 B7 B12 B10 0.5(2) . . . . ?
B6 B7 B12 B11 37.60(14) . . . . ?
B6 B11 B12 C2 -146.51(18) . . . . ?
B6 B11 B12 B7 -37.52(14) . . . . ?
B6 B11 B12 B8 0.0(2) . . . . ?
B6 B11 B12 B9 63.60(19) . . . . ?
B6 B11 B12 B10 100.98(17) . . . . ?
B7 B2 B3 C1 -96.14(17) . . . . ?
B7 B2 B3 B4 -63.3(2) . . . . ?
B7 B2 B3 B8 37.89(15) . . . . ?
B7 B2 B3 B9 0.0(2) . . . . ?
B7 B2 B6 C1 134.30(16) . . . . ?
B7 B2 B6 B5 101.49(17) . . . . ?
B7 B2 B6 B11 38.00(15) . . . . ?
B7 B2 B8 B3 -138.04(16) . . . . ?
B7 B2 B8 B9 -100.97(17) . . . . ?
B7 B2 B8 B12 -37.66(15) . . . . ?
B7 B6 B11 B5 138.44(16) . . . . ?
B7 B6 B11 B10 101.12(16) . . . . ?
B7 B6 B11 B12 37.73(14) . . . . ?
B7 B8 B9 B3 -100.65(16) . . . . ?
B7 B8 B9 B4 -63.10(19) . . . . ?
B7 B8 B9 B10 0.1(2) . . . . ?
B7 B8 B9 B12 37.39(14) . . . . ?
B7 B8 B12 C2 110.5(2) . . . . ?
B7 B8 B12 B9 -138.23(16) . . . . ?
B7 B8 B12 B10 -100.84(16) . . . . ?
B7 B8 B12 B11 -37.51(14) . . . . ?
B7 B11 B12 C2 -109.0(2) . . . . ?
B7 B11 B12 B8 37.48(14) . . . . ?
B7 B11 B12 B9 101.13(16) . . . . ?
B7 B11 B12 B10 138.51(16) . . . . ?
B8 B2 B3 C1 -134.03(16) . . . . ?
B8 B2 B3 B4 -101.24(17) . . . . ?
B8 B2 B3 B9 -37.88(15) . . . . ?
B8 B2 B6 C1 96.31(17) . . . . ?
B8 B2 B6 B5 63.5(2) . . . . ?
B8 B2 B6 B7 -37.99(15) . . . . ?
B8 B2 B6 B11 0.0(2) . . . . ?
B8 B2 B7 B6 137.87(17) . . . . ?
B8 B2 B7 B11 100.55(16) . . . . ?
B8 B2 B7 B12 37.45(15) . . . . ?
B8 B3 B4 C1 -96.10(16) . . . . ?
B8 B3 B4 B5 -63.4(2) . . . . ?
B8 B3 B4 B9 38.07(15) . . . . ?
B8 B3 B4 B10 0.2(2) . . . . ?
B8 B3 B9 B4 -137.95(16) . . . . ?
B8 B3 B9 B10 -100.62(16) . . . . ?
B8 B3 B9 B12 -37.32(14) . . . . ?
B8 B7 B11 B5 63.11(18) . . . . ?
B8 B7 B11 B6 100.27(16) . . . . ?
B8 B7 B11 B10 -0.08(19) . . . . ?
B8 B7 B11 B12 -37.31(14) . . . . ?
B8 B7 B12 C2 -108.5(2) . . . . ?
B8 B7 B12 B9 37.48(14) . . . . ?
B8 B7 B12 B10 101.07(16) . . . . ?
B8 B7 B12 B11 138.13(16) . . . . ?
B8 B9 B10 B4 -100.47(17) . . . . ?
B8 B9 B10 B5 -63.32(19) . . . . ?
B8 B9 B10 B11 -0.2(2) . . . . ?
B8 B9 B10 B12 37.19(15) . . . . ?
B8 B9 B12 C2 108.3(2) . . . . ?
B8 B9 B12 B7 -37.42(14) . . . . ?
B8 B9 B12 B10 -138.30(16) . . . . ?
B8 B9 B12 B11 -101.03(16) . . . . ?
B9 B3 B4 C1 -134.17(16) . . . . ?
B9 B3 B4 B5 -101.42(17) . . . . ?
B9 B3 B4 B10 -37.92(15) . . . . ?
B9 B3 B8 B2 138.21(16) . . . . ?
B9 B3 B8 B7 100.77(16) . . . . ?
B9 B3 B8 B12 37.36(14) . . . . ?
B9 B4 B5 C1 -96.50(17) . . . . ?
B9 B4 B5 B6 -63.6(2) . . . . ?
B9 B4 B5 B10 37.74(16) . . . . ?
B9 B4 B5 B11 -0.2(2) . . . . ?
B9 B4 B10 B5 -138.38(17) . . . . ?
B9 B4 B10 B11 -100.85(16) . . . . ?
B9 B4 B10 B12 -37.59(15) . . . . ?
B9 B8 B12 C2 -111.3(2) . . . . ?
B9 B8 B12 B7 138.23(16) . . . . ?
B9 B8 B12 B10 37.39(14) . . . . ?
B9 B8 B12 B11 100.71(16) . . . . ?
B9 B10 B11 B5 -100.25(17) . . . . ?
B9 B10 B11 B6 -62.78(19) . . . . ?
B9 B10 B11 B7 0.2(2) . . . . ?
B9 B10 B11 B12 37.35(14) . . . . ?
B9 B10 B12 C2 109.6(2) . . . . ?
B9 B10 B12 B7 -101.01(16) . . . . ?
B9 B10 B12 B8 -37.43(15) . . . . ?
B9 B10 B12 B11 -138.21(16) . . . . ?
B10 B4 B5 C1 -134.24(16) . . . . ?
B10 B4 B5 B6 -101.38(17) . . . . ?
B10 B4 B5 B11 -37.96(15) . . . . ?
B10 B4 B9 B3 138.20(16) . . . . ?
B10 B4 B9 B8 100.85(17) . . . . ?
B10 B4 B9 B12 37.72(15) . . . . ?
B10 B5 B6 C1 -96.40(16) . . . . ?
B10 B5 B6 B2 -63.62(19) . . . . ?
B10 B5 B6 B7 0.1(2) . . . . ?
B10 B5 B6 B11 37.75(14) . . . . ?
B10 B5 B11 B6 -138.08(16) . . . . ?
B10 B5 B11 B7 -101.16(16) . . . . ?
B10 B5 B11 B12 -37.83(15) . . . . ?
B10 B9 B12 C2 -113.4(2) . . . . ?
B10 B9 B12 B7 100.88(16) . . . . ?
B10 B9 B12 B8 138.30(16) . . . . ?
B10 B9 B12 B11 37.27(15) . . . . ?
B10 B11 B12 C2 112.5(2) . . . . ?
B10 B11 B12 B7 -138.51(16) . . . . ?
B10 B11 B12 B8 -101.03(16) . . . . ?
B10 B11 B12 B9 -37.38(14) . . . . ?
B11 B5 B6 C1 -134.15(16) . . . . ?
B11 B5 B6 B2 -101.37(16) . . . . ?
B11 B5 B6 B7 -37.66(14) . . . . ?
B11 B5 B10 B4 137.81(16) . . . . ?
B11 B5 B10 B9 101.02(16) . . . . ?
B11 B5 B10 B12 37.80(14) . . . . ?
B11 B6 B7 B2 -138.02(16) . . . . ?
B11 B6 B7 B8 -100.73(16) . . . . ?
B11 B6 B7 B12 -37.67(14) . . . . ?
B11 B7 B8 B2 -100.52(16) . . . . ?
B11 B7 B8 B3 -62.93(19) . . . . ?
B11 B7 B8 B9 0.0(2) . . . . ?
B11 B7 B8 B12 37.30(14) . . . . ?
B11 B7 B12 C2 113.4(2) . . . . ?
B11 B7 B12 B8 -138.13(16) . . . . ?
B11 B7 B12 B9 -100.65(16) . . . . ?
B11 B7 B12 B10 -37.06(14) . . . . ?
B11 B10 B12 C2 -112.2(2) . . . . ?
B11 B10 B12 B7 37.19(14) . . . . ?
B11 B10 B12 B8 100.77(16) . . . . ?
B11 B10 B12 B9 138.21(16) . . . . ?
B12 B7 B8 B2 -137.83(16) . . . . ?
B12 B7 B8 B3 -100.23(17) . . . . ?
B12 B7 B8 B9 -37.35(14) . . . . ?
B12 B7 B11 B5 100.41(16) . . . . ?
B12 B7 B11 B6 137.58(16) . . . . ?
B12 B7 B11 B10 37.22(14) . . . . ?
B12 B8 B9 B3 -138.04(16) . . . . ?
B12 B8 B9 B4 -100.49(16) . . . . ?
B12 B8 B9 B10 -37.24(14) . . . . ?
B12 B9 B10 B4 -137.66(17) . . . . ?
B12 B9 B10 B5 -100.52(17) . . . . ?
B12 B9 B10 B11 -37.39(14) . . . . ?
B12 B10 B11 B5 -137.60(16) . . . . ?
B12 B10 B11 B6 -100.13(16) . . . . ?
B12 B10 B11 B7 -37.17(14) . . . . ?
N1A C7A C8A C4A -0.8(4) . . . . ?
C1A B2A B3A B4A 32.67(15) . . . . ?
C1A B2A B3A B8A 134.00(17) . . . . ?
C1A B2A B3A B9A 96.14(17) . . . . ?
C1A B2A B6A B5A -32.68(15) . . . . ?
C1A B2A B6A B7A -134.14(16) . . . . ?
C1A B2A B6A B11A -96.38(17) . . . . ?
C1A B2A B7A B6A 39.34(14) . . . . ?
C1A B2A B7A B8A -98.60(16) . . . . ?
C1A B2A B7A B11A 2.1(2) . . . . ?
C1A B2A B7A B12A -61.28(19) . . . . ?
C1A B2A B8A B3A -39.32(15) . . . . ?
C1A B2A B8A B7A 99.04(17) . . . . ?
C1A B2A B8A B9A -2.0(2) . . . . ?
C1A B2A B8A B12A 61.4(2) . . . . ?
C1A B3A B4A B5A 32.75(15) . . . . ?
C1A B3A B4A B9A 133.85(17) . . . . ?
C1A B3A B4A B10A 95.81(17) . . . . ?
C1A B3A B8A B2A 39.27(14) . . . . ?
C1A B3A B8A B7A 2.2(2) . . . . ?
C1A B3A B8A B9A -98.83(17) . . . . ?
C1A B3A B8A B12A -61.54(19) . . . . ?
C1A B3A B9A B4A -39.43(15) . . . . ?
C1A B3A B9A B8A 98.48(17) . . . . ?
C1A B3A B9A B10A -1.9(2) . . . . ?
C1A B3A B9A B12A 61.40(19) . . . . ?
C1A B4A B5A B6A 32.68(15) . . . . ?
C1A B4A B5A B10A 133.86(16) . . . . ?
C1A B4A B5A B11A 96.21(17) . . . . ?
C1A B4A B9A B3A 39.50(15) . . . . ?
C1A B4A B9A B8A 2.2(2) . . . . ?
C1A B4A B9A B10A -98.34(17) . . . . ?
C1A B4A B9A B12A -60.8(2) . . . . ?
C1A B4A B10A B5A -39.37(14) . . . . ?
C1A B4A B10A B9A 98.90(17) . . . . ?
C1A B4A B10A B11A -1.9(2) . . . . ?
C1A B4A B10A B12A 61.59(19) . . . . ?
C1A B5A B6A B2A 32.71(15) . . . . ?
C1A B5A B6A B7A 96.22(17) . . . . ?
C1A B5A B6A B11A 134.06(16) . . . . ?
C1A B5A B10A B4A 39.38(15) . . . . ?
C1A B5A B10A B9A 2.4(2) . . . . ?
C1A B5A B10A B11A -98.82(16) . . . . ?
C1A B5A B10A B12A -60.8(2) . . . . ?
C1A B5A B11A B6A -39.32(14) . . . . ?
C1A B5A B11A B7A -2.4(2) . . . . ?
C1A B5A B11A B10A 98.64(17) . . . . ?
C1A B5A B11A B12A 60.73(18) . . . . ?
C1A B6A B7A B2A -39.35(14) . . . . ?
C1A B6A B7A B8A -2.0(2) . . . . ?
C1A B6A B7A B11A 98.92(16) . . . . ?
C1A B6A B7A B12A 61.02(19) . . . . ?
C1A B6A B11A B5A 39.37(15) . . . . ?
C1A B6A B11A B7A -98.83(17) . . . . ?
C1A B6A B11A B10A 2.2(2) . . . . ?
C1A B6A B11A B12A -61.09(19) . . . . ?
C3A C4A C5A C6A 177.26(19) . . . . ?
C3A C4A C8A C7A -176.8(2) . . . . ?
C4A C5A C6A N1A -0.3(3) . . . . ?
C5A C4A C8A C7A 1.7(3) . . . . ?
C6A N1A C7A C8A -0.7(3) . . . . ?
C7A N1A C6A C5A 1.3(3) . . . . ?
C8A C4A C5A C6A -1.2(3) . . . . ?
B2A C1A B3A B4A -142.95(17) . . . . ?
B2A C1A B3A B8A -39.84(15) . . . . ?
B2A C1A B3A B9A -102.78(17) . . . . ?
B2A C1A B4A B3A 36.40(17) . . . . ?
B2A C1A B4A B5A -106.50(19) . . . . ?
B2A C1A B4A B9A -3.8(2) . . . . ?
B2A C1A B4A B10A -66.6(2) . . . . ?
B2A C1A B5A B4A 106.90(18) . . . . ?
B2A C1A B5A B6A -36.05(16) . . . . ?
B2A C1A B5A B10A 66.6(2) . . . . ?
B2A C1A B5A B11A 4.0(2) . . . . ?
B2A C1A B6A B5A 143.07(16) . . . . ?
B2A C1A B6A B7A 39.94(14) . . . . ?
B2A C1A B6A B11A 102.96(16) . . . . ?
B2A B3A B4A C1A -32.67(15) . . . . ?
B2A B3A B4A B5A 0.1(2) . . . . ?
B2A B3A B4A B9A 101.18(17) . . . . ?
B2A B3A B4A B10A 63.1(2) . . . . ?
B2A B3A B8A B7A -37.10(15) . . . . ?
B2A B3A B8A B9A -138.10(17) . . . . ?
B2A B3A B8A B12A -100.80(17) . . . . ?
B2A B3A B9A B4A -100.55(18) . . . . ?
B2A B3A B9A B8A 37.37(15) . . . . ?
B2A B3A B9A B10A -63.0(2) . . . . ?
B2A B3A B9A B12A 0.3(2) . . . . ?
B2A B6A B7A B8A 37.34(15) . . . . ?
B2A B6A B7A B11A 138.26(16) . . . . ?
B2A B6A B7A B12A 100.37(17) . . . . ?
B2A B6A B11A B5A 100.80(18) . . . . ?
B2A B6A B11A B7A -37.40(15) . . . . ?
B2A B6A B11A B10A 63.59(19) . . . . ?
B2A B6A B11A B12A 0.3(2) . . . . ?
B2A B7A B8A B3A 37.43(15) . . . . ?
B2A B7A B8A B9A 100.57(17) . . . . ?
B2A B7A B8A B12A 137.97(16) . . . . ?
B2A B7A B11A B5A 0.2(2) . . . . ?
B2A B7A B11A B6A 37.36(15) . . . . ?
B2A B7A B11A B10A -62.59(19) . . . . ?
B2A B7A B11A B12A -100.10(17) . . . . ?
B2A B7A B12A C2A -146.53(18) . . . . ?
B2A B7A B12A B8A -37.26(15) . . . . ?
B2A B7A B12A B9A 0.2(2) . . . . ?
B2A B7A B12A B10A 63.87(19) . . . . ?
B2A B7A B12A B11A 101.17(17) . . . . ?
B2A B8A B9A B3A -37.63(15) . . . . ?
B2A B8A B9A B4A -0.1(2) . . . . ?
B2A B8A B9A B10A 63.02(19) . . . . ?
B2A B8A B9A B12A 100.61(17) . . . . ?
B2A B8A B12A C2A 148.00(18) . . . . ?
B2A B8A B12A B7A 37.36(15) . . . . ?
B2A B8A B12A B9A -100.90(17) . . . . ?
B2A B8A B12A B10A -63.1(2) . . . . ?
B2A B8A B12A B11A 0.1(2) . . . . ?
B3A C1A B2A B6A 143.04(16) . . . . ?
B3A C1A B2A B7A 103.03(17) . . . . ?
B3A C1A B2A B8A 40.04(15) . . . . ?
B3A C1A B4A B5A -142.90(17) . . . . ?
B3A C1A B4A B9A -40.15(15) . . . . ?
B3A C1A B4A B10A -102.99(17) . . . . ?
B3A C1A B5A B4A 36.41(16) . . . . ?
B3A C1A B5A B6A -106.54(18) . . . . ?
B3A C1A B5A B10A -3.9(2) . . . . ?
B3A C1A B5A B11A -66.5(2) . . . . ?
B3A C1A B6A B2A -36.26(16) . . . . ?
B3A C1A B6A B5A 106.81(18) . . . . ?
B3A C1A B6A B7A 3.7(2) . . . . ?
B3A C1A B6A B11A 66.7(2) . . . . ?
B3A B2A B6A C1A 32.63(14) . . . . ?
B3A B2A B6A B5A 0.0(2) . . . . ?
B3A B2A B6A B7A -101.51(17) . . . . ?
B3A B2A B6A B11A -63.7(2) . . . . ?
B3A B2A B7A B6A 100.58(17) . . . . ?
B3A B2A B7A B8A -37.37(15) . . . . ?
B3A B2A B7A B11A 63.3(2) . . . . ?
B3A B2A B7A B12A -0.1(2) . . . . ?
B3A B2A B8A B7A 138.36(17) . . . . ?
B3A B2A B8A B9A 37.30(15) . . . . ?
B3A B2A B8A B12A 100.72(17) . . . . ?
B3A B4A B5A C1A -32.79(15) . . . . ?
B3A B4A B5A B6A -0.1(2) . . . . ?
B3A B4A B5A B10A 101.07(17) . . . . ?
B3A B4A B5A B11A 63.42(19) . . . . ?
B3A B4A B9A B8A -37.33(15) . . . . ?
B3A B4A B9A B10A -137.84(17) . . . . ?
B3A B4A B9A B12A -100.32(17) . . . . ?
B3A B4A B10A B5A -100.56(17) . . . . ?
B3A B4A B10A B9A 37.72(15) . . . . ?
B3A B4A B10A B11A -63.1(2) . . . . ?
B3A B4A B10A B12A 0.4(2) . . . . ?
B3A B8A B9A B4A 37.54(16) . . . . ?
B3A B8A B9A B10A 100.65(17) . . . . ?
B3A B8A B9A B12A 138.23(16) . . . . ?
B3A B8A B12A C2A -148.23(18) . . . . ?
B3A B8A B12A B7A 101.13(17) . . . . ?
B3A B8A B12A B9A -37.13(15) . . . . ?
B3A B8A B12A B10A 0.7(2) . . . . ?
B3A B8A B12A B11A 63.9(2) . . . . ?
B3A B9A B10A B4A -37.64(15) . . . . ?
B3A B9A B10A B5A -0.3(2) . . . . ?
B3A B9A B10A B11A 63.2(2) . . . . ?
B3A B9A B10A B12A 100.32(17) . . . . ?
B3A B9A B12A C2A 146.33(19) . . . . ?
B3A B9A B12A B7A -0.3(2) . . . . ?
B3A B9A B12A B8A 37.04(15) . . . . ?
B3A B9A B12A B10A -100.80(17) . . . . ?
B3A B9A B12A B11A -63.9(2) . . . . ?
B4A C1A B2A B3A -36.34(17) . . . . ?
B4A C1A B2A B6A 106.70(18) . . . . ?
B4A C1A B2A B7A 66.7(2) . . . . ?
B4A C1A B2A B8A 3.7(2) . . . . ?
B4A C1A B3A B2A 142.95(17) . . . . ?
B4A C1A B3A B8A 103.11(17) . . . . ?
B4A C1A B3A B9A 40.18(15) . . . . ?
B4A C1A B5A B6A -142.95(16) . . . . ?
B4A C1A B5A B10A -40.28(15) . . . . ?
B4A C1A B5A B11A -102.90(17) . . . . ?
B4A C1A B6A B2A -106.63(18) . . . . ?
B4A C1A B6A B5A 36.44(16) . . . . ?
B4A C1A B6A B7A -66.7(2) . . . . ?
B4A C1A B6A B11A -3.7(2) . . . . ?
B4A B3A B8A B2A 100.37(18) . . . . ?
B4A B3A B8A B7A 63.3(2) . . . . ?
B4A B3A B8A B9A -37.73(15) . . . . ?
B4A B3A B8A B12A -0.4(2) . . . . ?
B4A B3A B9A B8A 137.92(17) . . . . ?
B4A B3A B9A B10A 37.54(16) . . . . ?
B4A B3A B9A B12A 100.84(17) . . . . ?
B4A B5A B6A C1A -32.62(14) . . . . ?
B4A B5A B6A B2A 0.1(2) . . . . ?
B4A B5A B6A B7A 63.6(2) . . . . ?
B4A B5A B6A B11A 101.45(17) . . . . ?
B4A B5A B10A B9A -37.03(15) . . . . ?
B4A B5A B10A B11A -138.20(16) . . . . ?
B4A B5A B10A B12A -100.16(17) . . . . ?
B4A B5A B11A B6A -100.39(17) . . . . ?
B4A B5A B11A B7A -63.46(19) . . . . ?
B4A B5A B11A B10A 37.57(15) . . . . ?
B4A B5A B11A B12A -0.3(2) . . . . ?
B4A B9A B10A B5A 37.35(15) . . . . ?
B4A B9A B10A B11A 100.88(17) . . . . ?
B4A B9A B10A B12A 137.96(16) . . . . ?
B4A B9A B12A C2A -150.32(19) . . . . ?
B4A B9A B12A B7A 63.0(2) . . . . ?
B4A B9A B12A B8A 100.39(17) . . . . ?
B4A B9A B12A B10A -37.45(15) . . . . ?
B4A B9A B12A B11A -0.5(2) . . . . ?
B4A B10A B11A B5A -37.52(15) . . . . ?
B4A B10A B11A B6A -0.2(2) . . . . ?
B4A B10A B11A B7A 62.5(2) . . . . ?
B4A B10A B11A B12A 99.91(17) . . . . ?
B4A B10A B12A C2A 147.13(19) . . . . ?
B4A B10A B12A B7A -64.06(19) . . . . ?
B4A B10A B12A B8A -0.7(2) . . . . ?
B4A B10A B12A B9A 37.18(15) . . . . ?
B4A B10A B12A B11A -101.49(17) . . . . ?
B5A C1A B2A B3A -106.91(18) . . . . ?
B5A C1A B2A B6A 36.13(16) . . . . ?
B5A C1A B2A B7A -3.9(2) . . . . ?
B5A C1A B2A B8A -66.9(2) . . . . ?
B5A C1A B3A B2A 106.46(18) . . . . ?
B5A C1A B3A B4A -36.49(17) . . . . ?
B5A C1A B3A B8A 66.6(2) . . . . ?
B5A C1A B3A B9A 3.7(2) . . . . ?
B5A C1A B4A B3A 142.90(17) . . . . ?
B5A C1A B4A B9A 102.75(17) . . . . ?
B5A C1A B4A B10A 39.91(15) . . . . ?
B5A C1A B6A B2A -143.07(16) . . . . ?
B5A C1A B6A B7A -103.14(16) . . . . ?
B5A C1A B6A B11A -40.12(14) . . . . ?
B5A B4A B9A B3A 100.65(17) . . . . ?
B5A B4A B9A B8A 63.3(2) . . . . ?
B5A B4A B9A B10A -37.19(15) . . . . ?
B5A B4A B9A B12A 0.3(2) . . . . ?
B5A B4A B10A B9A 138.27(17) . . . . ?
B5A B4A B10A B11A 37.47(15) . . . . ?
B5A B4A B10A B12A 100.96(17) . . . . ?
B5A B6A B7A B2A -100.68(18) . . . . ?
B5A B6A B7A B8A -63.3(2) . . . . ?
B5A B6A B7A B11A 37.58(16) . . . . ?
B5A B6A B7A B12A -0.3(2) . . . . ?
B5A B6A B11A B7A -138.21(17) . . . . ?
B5A B6A B11A B10A -37.22(15) . . . . ?
B5A B6A B11A B12A -100.47(17) . . . . ?
B5A B10A B11A B6A 37.36(15) . . . . ?
B5A B10A B11A B7A 99.99(17) . . . . ?
B5A B10A B11A B12A 137.42(17) . . . . ?
B5A B10A B12A C2A -149.40(19) . . . . ?
B5A B10A B12A B7A -0.6(2) . . . . ?
B5A B10A B12A B8A 62.8(2) . . . . ?
B5A B10A B12A B9A 100.65(17) . . . . ?
B5A B10A B12A B11A -38.02(16) . . . . ?
B5A B11A B12A C2A 149.84(19) . . . . ?
B5A B11A B12A B7A -100.44(17) . . . . ?
B5A B11A B12A B8A -63.25(19) . . . . ?
B5A B11A B12A B9A 0.5(2) . . . . ?
B5A B11A B12A B10A 37.65(15) . . . . ?
B6A C1A B2A B3A -143.04(16) . . . . ?
B6A C1A B2A B7A -40.01(15) . . . . ?
B6A C1A B2A B8A -103.00(17) . . . . ?
B6A C1A B3A B2A 36.12(16) . . . . ?
B6A C1A B3A B4A -106.83(18) . . . . ?
B6A C1A B3A B8A -3.7(2) . . . . ?
B6A C1A B3A B9A -66.7(2) . . . . ?
B6A C1A B4A B3A 106.54(18) . . . . ?
B6A C1A B4A B5A -36.35(16) . . . . ?
B6A C1A B4A B9A 66.4(2) . . . . ?
B6A C1A B4A B10A 3.6(2) . . . . ?
B6A C1A B5A B4A 142.95(16) . . . . ?
B6A C1A B5A B10A 102.68(17) . . . . ?
B6A C1A B5A B11A 40.05(14) . . . . ?
B6A B2A B3A C1A -32.70(15) . . . . ?
B6A B2A B3A B4A 0.0(2) . . . . ?
B6A B2A B3A B8A 101.30(17) . . . . ?
B6A B2A B3A B9A 63.4(2) . . . . ?
B6A B2A B7A B8A -137.95(16) . . . . ?
B6A B2A B7A B11A -37.29(14) . . . . ?
B6A B2A B7A B12A -100.63(16) . . . . ?
B6A B2A B8A B3A -100.65(17) . . . . ?
B6A B2A B8A B7A 37.71(15) . . . . ?
B6A B2A B8A B9A -63.4(2) . . . . ?
B6A B2A B8A B12A 0.1(2) . . . . ?
B6A B5A B10A B4A 100.56(18) . . . . ?
B6A B5A B10A B9A 63.5(2) . . . . ?
B6A B5A B10A B11A -37.64(15) . . . . ?
B6A B5A B10A B12A 0.4(2) . . . . ?
B6A B5A B11A B7A 36.93(15) . . . . ?
B6A B5A B11A B10A 137.96(17) . . . . ?
B6A B5A B11A B12A 100.05(17) . . . . ?
B6A B7A B8A B2A -37.53(15) . . . . ?
B6A B7A B8A B3A -0.1(2) . . . . ?
B6A B7A B8A B9A 63.04(19) . . . . ?
B6A B7A B8A B12A 100.43(16) . . . . ?
B6A B7A B11A B5A -37.15(15) . . . . ?
B6A B7A B11A B10A -99.95(17) . . . . ?
B6A B7A B11A B12A -137.46(17) . . . . ?
B6A B7A B12A C2A 150.15(18) . . . . ?
B6A B7A B12A B8A -100.58(17) . . . . ?
B6A B7A B12A B9A -63.09(19) . . . . ?
B6A B7A B12A B10A 0.6(2) . . . . ?
B6A B7A B12A B11A 37.85(15) . . . . ?
B6A B11A B12A C2A -147.20(19) . . . . ?
B6A B11A B12A B7A -37.48(15) . . . . ?
B6A B11A B12A B8A -0.3(2) . . . . ?
B6A B11A B12A B9A 63.50(19) . . . . ?
B6A B11A B12A B10A 100.61(17) . . . . ?
B7A B2A B3A C1A -96.29(17) . . . . ?
B7A B2A B3A B4A -63.6(2) . . . . ?
B7A B2A B3A B8A 37.70(15) . . . . ?
B7A B2A B3A B9A -0.1(2) . . . . ?
B7A B2A B6A C1A 134.14(16) . . . . ?
B7A B2A B6A B5A 101.47(17) . . . . ?
B7A B2A B6A B11A 37.76(15) . . . . ?
B7A B2A B8A B3A -138.36(17) . . . . ?
B7A B2A B8A B9A -101.06(17) . . . . ?
B7A B2A B8A B12A -37.64(15) . . . . ?
B7A B6A B11A B5A 138.21(17) . . . . ?
B7A B6A B11A B10A 100.99(17) . . . . ?
B7A B6A B11A B12A 37.74(15) . . . . ?
B7A B8A B9A B3A -100.73(17) . . . . ?
B7A B8A B9A B4A -63.2(2) . . . . ?
B7A B8A B9A B10A -0.1(2) . . . . ?
B7A B8A B9A B12A 37.50(15) . . . . ?
B7A B8A B12A C2A 110.6(2) . . . . ?
B7A B8A B12A B9A -138.26(16) . . . . ?
B7A B8A B12A B10A -100.45(16) . . . . ?
B7A B8A B12A B11A -37.22(15) . . . . ?
B7A B11A B12A C2A -109.7(2) . . . . ?
B7A B11A B12A B8A 37.19(15) . . . . ?
B7A B11A B12A B9A 100.98(17) . . . . ?
B7A B11A B12A B10A 138.09(16) . . . . ?
B8A B2A B3A C1A -134.00(17) . . . . ?
B8A B2A B3A B4A -101.32(17) . . . . ?
B8A B2A B3A B9A -37.85(15) . . . . ?
B8A B2A B6A C1A 96.13(17) . . . . ?
B8A B2A B6A B5A 63.4(2) . . . . ?
B8A B2A B6A B7A -38.02(15) . . . . ?
B8A B2A B6A B11A -0.3(2) . . . . ?
B8A B2A B7A B6A 137.95(16) . . . . ?
B8A B2A B7A B11A 100.66(17) . . . . ?
B8A B2A B7A B12A 37.32(15) . . . . ?
B8A B3A B4A C1A -95.79(17) . . . . ?
B8A B3A B4A B5A -63.0(2) . . . . ?
B8A B3A B4A B9A 38.05(16) . . . . ?
B8A B3A B4A B10A 0.0(2) . . . . ?
B8A B3A B9A B4A -137.92(17) . . . . ?
B8A B3A B9A B10A -100.37(17) . . . . ?
B8A B3A B9A B12A -37.08(15) . . . . ?
B8A B7A B11A B5A 63.26(19) . . . . ?
B8A B7A B11A B6A 100.41(17) . . . . ?
B8A B7A B11A B10A 0.5(2) . . . . ?
B8A B7A B11A B12A -37.06(15) . . . . ?
B8A B7A B12A C2A -109.3(2) . . . . ?
B8A B7A B12A B9A 37.49(15) . . . . ?
B8A B7A B12A B10A 101.14(17) . . . . ?
B8A B7A B12A B11A 138.43(16) . . . . ?
B8A B9A B10A B4A -100.52(17) . . . . ?
B8A B9A B10A B5A -63.17(19) . . . . ?
B8A B9A B10A B11A 0.4(2) . . . . ?
B8A B9A B10A B12A 37.44(14) . . . . ?
B8A B9A B12A C2A 109.3(2) . . . . ?
B8A B9A B12A B7A -37.36(15) . . . . ?
B8A B9A B12A B10A -137.84(16) . . . . ?
B8A B9A B12A B11A -100.93(17) . . . . ?
B9A B3A B4A C1A -133.85(17) . . . . ?
B9A B3A B4A B5A -101.10(18) . . . . ?
B9A B3A B4A B10A -38.04(15) . . . . ?
B9A B3A B8A B2A 138.10(17) . . . . ?
B9A B3A B8A B7A 100.99(17) . . . . ?
B9A B3A B8A B12A 37.29(15) . . . . ?
B9A B4A B5A C1A -96.20(17) . . . . ?
B9A B4A B5A B6A -63.5(2) . . . . ?
B9A B4A B5A B10A 37.66(15) . . . . ?
B9A B4A B5A B11A 0.0(2) . . . . ?
B9A B4A B10A B5A -138.27(17) . . . . ?
B9A B4A B10A B11A -100.81(17) . . . . ?
B9A B4A B10A B12A -37.31(15) . . . . ?
B9A B8A B12A C2A -111.1(2) . . . . ?
B9A B8A B12A B7A 138.26(16) . . . . ?
B9A B8A B12A B10A 37.81(15) . . . . ?
B9A B8A B12A B11A 101.04(17) . . . . ?
B9A B10A B11A B5A -100.49(17) . . . . ?
B9A B10A B11A B6A -63.13(19) . . . . ?
B9A B10A B11A B7A -0.5(2) . . . . ?
B9A B10A B11A B12A 36.93(15) . . . . ?
B9A B10A B12A C2A 110.0(2) . . . . ?
B9A B10A B12A B7A -101.24(17) . . . . ?
B9A B10A B12A B8A -37.85(15) . . . . ?
B9A B10A B12A B11A -138.67(16) . . . . ?
B10A B4A B5A C1A -133.86(16) . . . . ?
B10A B4A B5A B6A -101.18(17) . . . . ?
B10A B4A B5A B11A -37.65(15) . . . . ?
B10A B4A B9A B3A 137.84(17) . . . . ?
B10A B4A B9A B8A 100.51(17) . . . . ?
B10A B4A B9A B12A 37.52(15) . . . . ?
B10A B5A B6A C1A -96.27(18) . . . . ?
B10A B5A B6A B2A -63.6(2) . . . . ?
B10A B5A B6A B7A -0.1(2) . . . . ?
B10A B5A B6A B11A 37.80(15) . . . . ?
B10A B5A B11A B6A -137.96(17) . . . . ?
B10A B5A B11A B7A -101.02(17) . . . . ?
B10A B5A B11A B12A -37.91(15) . . . . ?
B10A B9A B12A C2A -112.9(2) . . . . ?
B10A B9A B12A B7A 100.48(16) . . . . ?
B10A B9A B12A B8A 137.84(16) . . . . ?
B10A B9A B12A B11A 36.91(14) . . . . ?
B10A B11A B12A C2A 112.2(2) . . . . ?
B10A B11A B12A B7A -138.09(16) . . . . ?
B10A B11A B12A B8A -100.90(17) . . . . ?
B10A B11A B12A B9A -37.10(15) . . . . ?
B11A B5A B6A C1A -134.06(16) . . . . ?
B11A B5A B6A B2A -101.35(17) . . . . ?
B11A B5A B6A B7A -37.85(15) . . . . ?
B11A B5A B10A B4A 138.20(16) . . . . ?
B11A B5A B10A B9A 101.17(17) . . . . ?
B11A B5A B10A B12A 38.04(15) . . . . ?
B11A B6A B7A B2A -138.26(16) . . . . ?
B11A B6A B7A B8A -100.92(17) . . . . ?
B11A B6A B7A B12A -37.90(15) . . . . ?
B11A B7A B8A B2A -100.80(17) . . . . ?
B11A B7A B8A B3A -63.4(2) . . . . ?
B11A B7A B8A B9A -0.2(2) . . . . ?
B11A B7A B8A B12A 37.17(15) . . . . ?
B11A B7A B12A C2A 112.3(2) . . . . ?
B11A B7A B12A B8A -138.43(16) . . . . ?
B11A B7A B12A B9A -100.94(17) . . . . ?
B11A B7A B12A B10A -37.30(15) . . . . ?
B11A B10A B12A C2A -111.4(2) . . . . ?
B11A B10A B12A B7A 37.43(15) . . . . ?
B11A B10A B12A B8A 100.82(17) . . . . ?
B11A B10A B12A B9A 138.67(16) . . . . ?
B12A B7A B8A B2A -137.97(16) . . . . ?
B12A B7A B8A B3A -100.54(17) . . . . ?
B12A B7A B8A B9A -37.40(15) . . . . ?
B12A B7A B11A B5A 100.32(17) . . . . ?
B12A B7A B11A B6A 137.46(17) . . . . ?
B12A B7A B11A B10A 37.51(15) . . . . ?
B12A B8A B9A B3A -138.23(16) . . . . ?
B12A B8A B9A B4A -100.69(17) . . . . ?
B12A B8A B9A B10A -37.58(14) . . . . ?
B12A B9A B10A B4A -137.96(16) . . . . ?
B12A B9A B10A B5A -100.62(17) . . . . ?
B12A B9A B10A B11A -37.08(15) . . . . ?
B12A B10A B11A B5A -137.42(17) . . . . ?
B12A B10A B11A B6A -100.06(16) . . . . ?
B12A B10A B11A B7A -37.43(15) . . . . ?
C9 N2 C11 C12 55.8(2) . . . . ?
C9 N2 C13 C14 -179.93(18) . . . . ?
C9 N2 C15 C16 -56.7(2) . . . . ?
C11 N2 C9 C10 59.7(2) . . . . ?
C11 N2 C13 C14 -59.1(2) . . . . ?
C11 N2 C15 C16 -177.91(17) . . . . ?
C13 N2 C9 C10 -179.61(19) . . . . ?
C13 N2 C11 C12 -62.5(2) . . . . ?
C13 N2 C15 C16 61.3(2) . . . . ?
C15 N2 C9 C10 -59.3(2) . . . . ?
C15 N2 C11 C12 176.87(18) . . . . ?
C15 N2 C13 C14 59.6(2) . . . . ?
C9A N2A C11A C12A 59.8(3) . . . . ?
C9A N2A C13A C14A 174.79(19) . . . . ?
C9A N2A C15A C16A -60.8(2) . . . . ?
C11A N2A C9A C10A 59.8(2) . . . . ?
C11A N2A C13A C14A -63.4(2) . . . . ?
C11A N2A C15A C16A 177.8(2) . . . . ?
C13A N2A C9A C10A -178.51(19) . . . . ?
C13A N2A C11A C12A -58.9(3) . . . . ?
C13A N2A C15A C16A 56.5(2) . . . . ?
C15A N2A C9A C10A -58.7(2) . . . . ?
C15A N2A C11A C12A -179.5(2) . . . . ?
C15A N2A C13A C14A 55.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
