# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_220505_lch_169_0m
_database_code_depnum_ccdc_archive 'CCDC 2247602'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2023-03-09 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-05-06
_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         'C H7 B11 I5, C8 H20 N'
_chemical_formula_sum            'C9 H27 B11 I5 N'
_chemical_formula_weight         902.72
_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'
I I -0.4742 1.8119 '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                   9.3682(3)
_cell_length_b                   11.1316(3)
_cell_length_c                   25.1118(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.2140(10)
_cell_angle_gamma                90
_cell_volume                     2616.78(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9297
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.588
_shelx_estimated_absorpt_T_min   0.200
_exptl_absorpt_coefficient_mu    5.941
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1221 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.4034.
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    2.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44046
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.116
_diffrn_reflns_theta_min         2.176
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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                5446
_reflns_number_total             5771
_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         1.566
_refine_diff_density_min         -1.642
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.110
_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)+(0.0168P)²+9.1335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0649
_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:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C)
2.c Boron cage BH refined with riding coordinates:
 C1(H1), B6(H6), B7(H7), B8(H8), B9(H9), 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
I1 I -0.20689(3) 0.19750(3) 0.45466(2) 0.04081(9) Uani 1 1 d . . . . .
I2 I -0.32625(3) 0.38249(3) 0.32564(2) 0.03515(8) Uani 1 1 d . . . . .
I3 I -0.01056(3) 0.37835(3) 0.22455(2) 0.03385(8) Uani 1 1 d . . . . .
I4 I 0.29827(3) 0.17305(3) 0.28843(2) 0.03108(7) Uani 1 1 d . . . . .
I5 I 0.17571(3) 0.06215(3) 0.43072(2) 0.03601(8) Uani 1 1 d . . . . .
C1 C 0.0000(4) 0.2589(3) 0.34895(15) 0.0214(7) Uani 1 1 d . . . . .
H1 H -0.048480 0.176783 0.329827 0.026 Uiso 1 1 calc R . . . .
B1 B -0.0523(5) 0.2991(4) 0.41142(18) 0.0253(9) Uani 1 1 d . . . . .
B2 B -0.1052(4) 0.3853(4) 0.35453(18) 0.0236(8) Uani 1 1 d . . . . .
B3 B 0.0358(4) 0.3800(4) 0.30912(18) 0.0234(8) Uani 1 1 d . . . . .
B4 B 0.1769(4) 0.2903(4) 0.33815(18) 0.0229(8) Uani 1 1 d . . . . .
B5 B 0.1213(5) 0.2397(4) 0.40124(18) 0.0249(9) Uani 1 1 d . . . . .
B6 B 0.1008(5) 0.3674(4) 0.44261(19) 0.0302(10) Uani 1 1 d . . . . .
H6 H 0.122521 0.363551 0.486746 0.036 Uiso 1 1 calc R . . . .
B7 B -0.0406(5) 0.4571(4) 0.41317(19) 0.0297(10) Uani 1 1 d . . . . .
H7 H -0.112482 0.512424 0.438052 0.036 Uiso 1 1 calc R . . . .
B8 B 0.0146(5) 0.5082(4) 0.34981(19) 0.0284(9) Uani 1 1 d . . . . .
H8 H -0.020128 0.597036 0.332875 0.034 Uiso 1 1 calc R . . . .
B9 B 0.1892(5) 0.4485(4) 0.33964(19) 0.0273(9) Uani 1 1 d . . . . .
H9 H 0.269006 0.498052 0.315873 0.033 Uiso 1 1 calc R . . . .
B10 B 0.2421(5) 0.3616(4) 0.3966(2) 0.0298(9) Uani 1 1 d . . . . .
H10 H 0.356808 0.353900 0.410545 0.036 Uiso 1 1 calc R . . . .
B11 B 0.1418(5) 0.4966(4) 0.4043(2) 0.0324(10) Uani 1 1 d . . . . .
H11 H 0.190635 0.578486 0.423405 0.039 Uiso 1 1 calc R . . . .
N1 N -0.4098(4) 0.7949(3) 0.38871(15) 0.0290(7) Uani 1 1 d . . . . .
C2 C -0.5100(5) 0.7328(4) 0.34870(19) 0.0336(9) Uani 1 1 d . . . . .
H2A H -0.474470 0.746368 0.312571 0.040 Uiso 1 1 calc R . . . .
H2B H -0.506412 0.645272 0.355610 0.040 Uiso 1 1 calc R . . . .
C3 C -0.6644(5) 0.7731(5) 0.3491(3) 0.0487(13) Uani 1 1 d . . . . .
H3A H -0.722812 0.721855 0.325238 0.073 Uiso 1 1 calc GR . . . .
H3B H -0.671600 0.856718 0.337063 0.073 Uiso 1 1 calc GR . . . .
H3C H -0.698696 0.766971 0.385423 0.073 Uiso 1 1 calc GR . . . .
C4 C -0.4155(5) 0.9298(4) 0.3817(2) 0.0465(13) Uani 1 1 d . . . . .
H4A H -0.513305 0.957604 0.388798 0.056 Uiso 1 1 calc R . . . .
H4B H -0.349713 0.967121 0.408687 0.056 Uiso 1 1 calc R . . . .
C5 C -0.3769(6) 0.9742(5) 0.3274(3) 0.0631(18) Uani 1 1 d . . . . .
H5A H -0.440853 0.937745 0.300180 0.095 Uiso 1 1 calc GR . . . .
H5B H -0.277922 0.952026 0.320754 0.095 Uiso 1 1 calc GR . . . .
H5C H -0.386717 1.061844 0.326016 0.095 Uiso 1 1 calc GR . . . .
C6 C -0.2609(4) 0.7473(4) 0.37899(17) 0.0279(8) Uani 1 1 d . . . . .
H6A H -0.260026 0.659803 0.386102 0.033 Uiso 1 1 calc R . . . .
H6B H -0.241487 0.758639 0.340843 0.033 Uiso 1 1 calc R . . . .
C7 C -0.1411(5) 0.8044(4) 0.41185(19) 0.0366(10) Uani 1 1 d . . . . .
H7A H -0.130957 0.888607 0.401281 0.055 Uiso 1 1 calc GR . . . .
H7B H -0.051828 0.761420 0.405962 0.055 Uiso 1 1 calc GR . . . .
H7C H -0.162800 0.800266 0.449678 0.055 Uiso 1 1 calc GR . . . .
C8 C -0.4528(5) 0.7682(5) 0.4454(2) 0.0472(12) Uani 1 1 d . . . . .
H8A H -0.383777 0.808143 0.470458 0.057 Uiso 1 1 calc R . . . .
H8B H -0.547696 0.804514 0.450654 0.057 Uiso 1 1 calc R . . . .
C9 C -0.4599(6) 0.6372(6) 0.4600(2) 0.0545(14) Uani 1 1 d . . . . .
H9A H -0.530371 0.596779 0.436324 0.082 Uiso 1 1 calc GR . . . .
H9B H -0.488099 0.629312 0.496975 0.082 Uiso 1 1 calc GR . . . .
H9C H -0.365931 0.600338 0.456047 0.082 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
I1 B1 2.163(4) . ?
I2 B2 2.167(4) . ?
I3 B3 2.151(5) . ?
I4 B4 2.160(4) . ?
I5 B5 2.165(4) . ?
C1 H1 1.1200 . ?
C1 B1 1.721(6) . ?
C1 B2 1.727(5) . ?
C1 B3 1.720(6) . ?
C1 B4 1.726(5) . ?
C1 B5 1.716(6) . ?
B1 B2 1.776(6) . ?
B1 B5 1.783(6) . ?
B1 B6 1.778(7) . ?
B1 B7 1.763(6) . ?
B2 B3 1.780(6) . ?
B2 B7 1.762(7) . ?
B2 B8 1.777(6) . ?
B3 B4 1.789(6) . ?
B3 B8 1.770(6) . ?
B3 B9 1.774(6) . ?
B4 B5 1.779(6) . ?
B4 B9 1.765(6) . ?
B4 B10 1.758(6) . ?
B5 B6 1.775(6) . ?
B5 B10 1.774(6) . ?
B6 H6 1.1200 . ?
B6 B7 1.796(7) . ?
B6 B10 1.791(7) . ?
B6 B11 1.781(7) . ?
B7 H7 1.1200 . ?
B7 B8 1.785(7) . ?
B7 B11 1.787(7) . ?
B8 H8 1.1200 . ?
B8 B9 1.793(6) . ?
B8 B11 1.783(7) . ?
B9 H9 1.1200 . ?
B9 B10 1.782(7) . ?
B9 B11 1.781(7) . ?
B10 H10 1.1200 . ?
B10 B11 1.786(7) . ?
B11 H11 1.1200 . ?
N1 C2 1.515(6) . ?
N1 C4 1.514(6) . ?
N1 C6 1.520(5) . ?
N1 C8 1.524(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.515(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.506(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.508(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.504(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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 118.6 . . ?
B1 C1 B2 62.0(2) . . ?
B1 C1 B4 113.5(3) . . ?
B2 C1 H1 118.5 . . ?
B3 C1 H1 118.4 . . ?
B3 C1 B1 113.2(3) . . ?
B3 C1 B2 62.2(2) . . ?
B3 C1 B4 62.6(2) . . ?
B4 C1 H1 118.3 . . ?
B4 C1 B2 113.7(3) . . ?
B5 C1 H1 118.2 . . ?
B5 C1 B1 62.5(3) . . ?
B5 C1 B2 113.7(3) . . ?
B5 C1 B3 113.8(3) . . ?
B5 C1 B4 62.2(2) . . ?
C1 B1 I1 122.7(3) . . ?
C1 B1 B2 59.2(2) . . ?
C1 B1 B5 58.6(2) . . ?
C1 B1 B6 105.1(3) . . ?
C1 B1 B7 105.3(3) . . ?
B2 B1 I1 121.0(3) . . ?
B2 B1 B5 108.3(3) . . ?
B2 B1 B6 108.6(3) . . ?
B5 B1 I1 120.7(3) . . ?
B6 B1 I1 123.1(3) . . ?
B6 B1 B5 59.8(3) . . ?
B7 B1 I1 123.5(3) . . ?
B7 B1 B2 59.7(3) . . ?
B7 B1 B5 108.5(3) . . ?
B7 B1 B6 61.0(3) . . ?
C1 B2 I2 120.1(3) . . ?
C1 B2 B1 58.8(2) . . ?
C1 B2 B3 58.7(2) . . ?
C1 B2 B7 105.0(3) . . ?
C1 B2 B8 104.9(3) . . ?
B1 B2 I2 119.7(3) . . ?
B1 B2 B3 107.8(3) . . ?
B1 B2 B8 108.2(3) . . ?
B3 B2 I2 120.6(3) . . ?
B7 B2 I2 125.4(3) . . ?
B7 B2 B1 59.8(3) . . ?
B7 B2 B3 108.1(3) . . ?
B7 B2 B8 60.6(3) . . ?
B8 B2 I2 126.0(3) . . ?
B8 B2 B3 59.7(2) . . ?
C1 B3 I3 122.0(3) . . ?
C1 B3 B2 59.1(2) . . ?
C1 B3 B4 58.9(2) . . ?
C1 B3 B8 105.5(3) . . ?
C1 B3 B9 105.0(3) . . ?
B2 B3 I3 120.4(3) . . ?
B2 B3 B4 108.2(3) . . ?
B4 B3 I3 121.0(3) . . ?
B8 B3 I3 123.6(3) . . ?
B8 B3 B2 60.1(2) . . ?
B8 B3 B4 108.2(3) . . ?
B8 B3 B9 60.8(3) . . ?
B9 B3 I3 124.0(3) . . ?
B9 B3 B2 108.5(3) . . ?
B9 B3 B4 59.4(2) . . ?
C1 B4 I4 119.9(3) . . ?
C1 B4 B3 58.6(2) . . ?
C1 B4 B5 58.6(2) . . ?
C1 B4 B9 105.1(3) . . ?
C1 B4 B10 105.4(3) . . ?
B3 B4 I4 119.9(3) . . ?
B5 B4 I4 120.2(3) . . ?
B5 B4 B3 107.6(3) . . ?
B9 B4 I4 125.4(3) . . ?
B9 B4 B3 59.9(2) . . ?
B9 B4 B5 108.5(3) . . ?
B10 B4 I4 125.6(3) . . ?
B10 B4 B3 108.4(3) . . ?
B10 B4 B5 60.2(3) . . ?
B10 B4 B9 60.8(3) . . ?
C1 B5 I5 121.0(3) . . ?
C1 B5 B1 58.9(2) . . ?
C1 B5 B4 59.2(2) . . ?
C1 B5 B6 105.4(3) . . ?
C1 B5 B10 105.1(3) . . ?
B1 B5 I5 119.6(3) . . ?
B4 B5 I5 121.4(3) . . ?
B4 B5 B1 108.1(3) . . ?
B6 B5 I5 124.1(3) . . ?
B6 B5 B1 60.0(3) . . ?
B6 B5 B4 108.0(3) . . ?
B10 B5 I5 125.3(3) . . ?
B10 B5 B1 108.3(3) . . ?
B10 B5 B4 59.3(3) . . ?
B10 B5 B6 60.6(3) . . ?
B1 B6 H6 122.2 . . ?
B1 B6 B7 59.1(3) . . ?
B1 B6 B10 107.7(3) . . ?
B1 B6 B11 107.1(3) . . ?
B5 B6 B1 60.2(3) . . ?
B5 B6 H6 121.9 . . ?
B5 B6 B7 107.4(3) . . ?
B5 B6 B10 59.7(3) . . ?
B5 B6 B11 107.4(3) . . ?
B7 B6 H6 122.1 . . ?
B10 B6 H6 121.7 . . ?
B10 B6 B7 107.9(3) . . ?
B11 B6 H6 122.1 . . ?
B11 B6 B7 60.0(3) . . ?
B11 B6 B10 60.0(3) . . ?
B1 B7 B6 59.9(3) . . ?
B1 B7 H7 121.6 . . ?
B1 B7 B8 108.4(3) . . ?
B1 B7 B11 107.5(3) . . ?
B2 B7 B1 60.5(3) . . ?
B2 B7 B6 108.4(3) . . ?
B2 B7 H7 121.4 . . ?
B2 B7 B8 60.1(3) . . ?
B2 B7 B11 107.8(3) . . ?
B6 B7 H7 121.7 . . ?
B8 B7 B6 108.0(3) . . ?
B8 B7 H7 121.6 . . ?
B8 B7 B11 59.9(3) . . ?
B11 B7 B6 59.6(3) . . ?
B11 B7 H7 122.2 . . ?
B2 B8 B7 59.3(3) . . ?
B2 B8 H8 122.0 . . ?
B2 B8 B9 107.9(3) . . ?
B2 B8 B11 107.4(3) . . ?
B3 B8 B2 60.2(2) . . ?
B3 B8 B7 107.5(3) . . ?
B3 B8 H8 122.0 . . ?
B3 B8 B9 59.7(2) . . ?
B3 B8 B11 107.3(3) . . ?
B7 B8 H8 122.0 . . ?
B7 B8 B9 107.9(3) . . ?
B9 B8 H8 121.8 . . ?
B11 B8 B7 60.1(3) . . ?
B11 B8 H8 122.1 . . ?
B11 B8 B9 59.8(3) . . ?
B3 B9 B8 59.5(2) . . ?
B3 B9 H9 121.8 . . ?
B3 B9 B10 108.0(3) . . ?
B3 B9 B11 107.2(3) . . ?
B4 B9 B3 60.7(2) . . ?
B4 B9 B8 108.3(3) . . ?
B4 B9 H9 121.6 . . ?
B4 B9 B10 59.4(3) . . ?
B4 B9 B11 107.5(3) . . ?
B8 B9 H9 121.6 . . ?
B10 B9 B8 108.3(3) . . ?
B10 B9 H9 121.6 . . ?
B11 B9 B8 59.9(3) . . ?
B11 B9 H9 122.2 . . ?
B11 B9 B10 60.2(3) . . ?
B4 B10 B5 60.5(2) . . ?
B4 B10 B6 108.2(3) . . ?
B4 B10 B9 59.8(3) . . ?
B4 B10 H10 121.6 . . ?
B4 B10 B11 107.6(3) . . ?
B5 B10 B6 59.7(3) . . ?
B5 B10 B9 108.0(3) . . ?
B5 B10 H10 121.9 . . ?
B5 B10 B11 107.3(3) . . ?
B6 B10 H10 121.7 . . ?
B9 B10 B6 108.0(3) . . ?
B9 B10 H10 121.7 . . ?
B9 B10 B11 59.9(3) . . ?
B11 B10 B6 59.7(3) . . ?
B11 B10 H10 122.2 . . ?
B6 B11 B7 60.4(3) . . ?
B6 B11 B8 108.7(3) . . ?
B6 B11 B9 108.4(3) . . ?
B6 B11 B10 60.3(3) . . ?
B6 B11 H11 121.2 . . ?
B7 B11 H11 121.5 . . ?
B8 B11 B7 60.0(3) . . ?
B8 B11 B10 108.5(3) . . ?
B8 B11 H11 121.3 . . ?
B9 B11 B7 108.3(3) . . ?
B9 B11 B8 60.4(3) . . ?
B9 B11 B10 59.9(3) . . ?
B9 B11 H11 121.6 . . ?
B10 B11 B7 108.5(3) . . ?
B10 B11 H11 121.5 . . ?
C2 N1 C6 106.5(3) . . ?
C2 N1 C8 110.6(3) . . ?
C4 N1 C2 110.9(4) . . ?
C4 N1 C6 110.8(3) . . ?
C4 N1 C8 107.1(4) . . ?
C6 N1 C8 111.1(4) . . ?
N1 C2 H2A 108.4 . . ?
N1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 N1 115.3(4) . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 108.5 . . ?
N1 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 N1 115.0(4) . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 108.4 . . ?
N1 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 N1 115.7(3) . . ?
C7 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 108.4 . . ?
N1 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 N1 115.5(4) . . ?
C9 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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
I1 B1 B2 I2 -2.8(4) . . . . ?
I1 B1 B2 C1 -112.1(3) . . . . ?
I1 B1 B2 B3 -145.8(3) . . . . ?
I1 B1 B2 B7 113.2(3) . . . . ?
I1 B1 B2 B8 151.1(3) . . . . ?
I1 B1 B5 I5 1.6(4) . . . . ?
I1 B1 B5 C1 112.0(3) . . . . ?
I1 B1 B5 B4 146.2(3) . . . . ?
I1 B1 B5 B6 -113.0(3) . . . . ?
I1 B1 B5 B10 -151.0(3) . . . . ?
I1 B1 B6 B5 108.9(3) . . . . ?
I1 B1 B6 B7 -113.0(3) . . . . ?
I1 B1 B6 B10 146.4(3) . . . . ?
I1 B1 B6 B11 -150.4(3) . . . . ?
I1 B1 B7 B2 -109.2(4) . . . . ?
I1 B1 B7 B6 112.5(4) . . . . ?
I1 B1 B7 B8 -146.9(3) . . . . ?
I1 B1 B7 B11 149.8(3) . . . . ?
I2 B2 B3 I3 2.6(4) . . . . ?
I2 B2 B3 C1 -108.8(3) . . . . ?
I2 B2 B3 B4 -142.7(3) . . . . ?
I2 B2 B3 B8 116.4(3) . . . . ?
I2 B2 B3 B9 154.4(3) . . . . ?
I2 B2 B7 B1 106.8(3) . . . . ?
I2 B2 B7 B6 144.1(3) . . . . ?
I2 B2 B7 B8 -115.2(4) . . . . ?
I2 B2 B7 B11 -152.8(3) . . . . ?
I2 B2 B8 B3 -107.7(3) . . . . ?
I2 B2 B8 B7 114.4(3) . . . . ?
I2 B2 B8 B9 -145.1(3) . . . . ?
I2 B2 B8 B11 151.9(3) . . . . ?
I3 B3 B4 I4 -2.3(4) . . . . ?
I3 B3 B4 C1 -111.1(3) . . . . ?
I3 B3 B4 B5 -144.6(3) . . . . ?
I3 B3 B4 B9 113.8(3) . . . . ?
I3 B3 B4 B10 151.7(3) . . . . ?
I3 B3 B8 B2 108.6(3) . . . . ?
I3 B3 B8 B7 145.7(3) . . . . ?
I3 B3 B8 B9 -113.4(3) . . . . ?
I3 B3 B8 B11 -151.0(3) . . . . ?
I3 B3 B9 B4 -108.8(3) . . . . ?
I3 B3 B9 B8 112.8(3) . . . . ?
I3 B3 B9 B10 -146.1(3) . . . . ?
I3 B3 B9 B11 150.4(3) . . . . ?
I4 B4 B5 I5 1.1(4) . . . . ?
I4 B4 B5 C1 -108.7(3) . . . . ?
I4 B4 B5 B1 -142.8(3) . . . . ?
I4 B4 B5 B6 153.8(3) . . . . ?
I4 B4 B5 B10 116.3(3) . . . . ?
I4 B4 B9 B3 107.2(3) . . . . ?
I4 B4 B9 B8 144.3(3) . . . . ?
I4 B4 B9 B10 -114.9(4) . . . . ?
I4 B4 B9 B11 -152.5(3) . . . . ?
I4 B4 B10 B5 -107.6(4) . . . . ?
I4 B4 B10 B6 -144.8(3) . . . . ?
I4 B4 B10 B9 114.6(4) . . . . ?
I4 B4 B10 B11 152.1(3) . . . . ?
I5 B5 B6 B1 -107.3(3) . . . . ?
I5 B5 B6 B7 -144.3(3) . . . . ?
I5 B5 B6 B10 114.8(4) . . . . ?
I5 B5 B6 B11 152.6(3) . . . . ?
I5 B5 B10 B4 108.7(3) . . . . ?
I5 B5 B10 B6 -112.9(4) . . . . ?
I5 B5 B10 B9 146.4(3) . . . . ?
I5 B5 B10 B11 -150.4(3) . . . . ?
C1 B1 B2 I2 109.3(3) . . . . ?
C1 B1 B2 B3 -33.7(3) . . . . ?
C1 B1 B2 B7 -134.7(3) . . . . ?
C1 B1 B2 B8 -96.8(3) . . . . ?
C1 B1 B5 I5 -110.4(3) . . . . ?
C1 B1 B5 B4 34.2(3) . . . . ?
C1 B1 B5 B6 135.0(3) . . . . ?
C1 B1 B5 B10 97.0(3) . . . . ?
C1 B1 B6 B5 -38.7(3) . . . . ?
C1 B1 B6 B7 99.4(3) . . . . ?
C1 B1 B6 B10 -1.2(4) . . . . ?
C1 B1 B6 B11 62.0(4) . . . . ?
C1 B1 B7 B2 39.3(3) . . . . ?
C1 B1 B7 B6 -99.0(3) . . . . ?
C1 B1 B7 B8 1.6(4) . . . . ?
C1 B1 B7 B11 -61.7(4) . . . . ?
C1 B2 B3 I3 111.5(3) . . . . ?
C1 B2 B3 B4 -33.8(3) . . . . ?
C1 B2 B3 B8 -134.8(3) . . . . ?
C1 B2 B3 B9 -96.7(3) . . . . ?
C1 B2 B7 B1 -39.0(3) . . . . ?
C1 B2 B7 B6 -1.7(4) . . . . ?
C1 B2 B7 B8 98.9(3) . . . . ?
C1 B2 B7 B11 61.4(4) . . . . ?
C1 B2 B8 B3 38.9(3) . . . . ?
C1 B2 B8 B7 -99.0(3) . . . . ?
C1 B2 B8 B9 1.5(4) . . . . ?
C1 B2 B8 B11 -61.5(4) . . . . ?
C1 B3 B4 I4 108.8(3) . . . . ?
C1 B3 B4 B5 -33.5(3) . . . . ?
C1 B3 B4 B9 -135.1(3) . . . . ?
C1 B3 B4 B10 -97.1(3) . . . . ?
C1 B3 B8 B2 -39.2(3) . . . . ?
C1 B3 B8 B7 -2.1(4) . . . . ?
C1 B3 B8 B9 98.8(3) . . . . ?
C1 B3 B8 B11 61.2(4) . . . . ?
C1 B3 B9 B4 38.7(3) . . . . ?
C1 B3 B9 B8 -99.6(3) . . . . ?
C1 B3 B9 B10 1.4(4) . . . . ?
C1 B3 B9 B11 -62.1(4) . . . . ?
C1 B4 B5 I5 109.8(3) . . . . ?
C1 B4 B5 B1 -34.1(3) . . . . ?
C1 B4 B5 B6 -97.5(3) . . . . ?
C1 B4 B5 B10 -135.0(3) . . . . ?
C1 B4 B9 B3 -38.6(3) . . . . ?
C1 B4 B9 B8 -1.5(4) . . . . ?
C1 B4 B9 B10 99.4(3) . . . . ?
C1 B4 B9 B11 61.8(4) . . . . ?
C1 B4 B10 B5 38.8(3) . . . . ?
C1 B4 B10 B6 1.6(4) . . . . ?
C1 B4 B10 B9 -99.0(3) . . . . ?
C1 B4 B10 B11 -61.5(4) . . . . ?
C1 B5 B6 B1 38.9(3) . . . . ?
C1 B5 B6 B7 2.0(4) . . . . ?
C1 B5 B6 B10 -98.9(3) . . . . ?
C1 B5 B6 B11 -61.2(4) . . . . ?
C1 B5 B10 B4 -39.0(3) . . . . ?
C1 B5 B10 B6 99.4(3) . . . . ?
C1 B5 B10 B9 -1.4(4) . . . . ?
C1 B5 B10 B11 61.8(4) . . . . ?
B1 C1 B2 I2 -108.5(3) . . . . ?
B1 C1 B2 B3 141.9(3) . . . . ?
B1 C1 B2 B7 39.5(3) . . . . ?
B1 C1 B2 B8 102.5(3) . . . . ?
B1 C1 B3 I3 -145.1(3) . . . . ?
B1 C1 B3 B2 -36.4(3) . . . . ?
B1 C1 B3 B4 105.5(3) . . . . ?
B1 C1 B3 B8 3.3(4) . . . . ?
B1 C1 B3 B9 66.5(4) . . . . ?
B1 C1 B4 I4 146.2(3) . . . . ?
B1 C1 B4 B3 -105.0(3) . . . . ?
B1 C1 B4 B5 37.0(3) . . . . ?
B1 C1 B4 B9 -65.8(4) . . . . ?
B1 C1 B4 B10 -2.6(4) . . . . ?
B1 C1 B5 I5 108.1(3) . . . . ?
B1 C1 B5 B4 -141.5(3) . . . . ?
B1 C1 B5 B6 -39.4(3) . . . . ?
B1 C1 B5 B10 -102.5(3) . . . . ?
B1 B2 B3 I3 145.2(3) . . . . ?
B1 B2 B3 C1 33.7(3) . . . . ?
B1 B2 B3 B4 -0.1(4) . . . . ?
B1 B2 B3 B8 -101.0(3) . . . . ?
B1 B2 B3 B9 -63.0(4) . . . . ?
B1 B2 B7 B6 37.4(3) . . . . ?
B1 B2 B7 B8 138.0(3) . . . . ?
B1 B2 B7 B11 100.4(3) . . . . ?
B1 B2 B8 B3 100.5(3) . . . . ?
B1 B2 B8 B7 -37.5(3) . . . . ?
B1 B2 B8 B9 63.1(4) . . . . ?
B1 B2 B8 B11 0.1(4) . . . . ?
B1 B5 B6 B7 -36.9(3) . . . . ?
B1 B5 B6 B10 -137.8(3) . . . . ?
B1 B5 B6 B11 -100.1(4) . . . . ?
B1 B5 B10 B4 -100.6(3) . . . . ?
B1 B5 B10 B6 37.7(3) . . . . ?
B1 B5 B10 B9 -63.0(4) . . . . ?
B1 B5 B10 B11 0.2(4) . . . . ?
B1 B6 B7 B2 -37.6(3) . . . . ?
B1 B6 B7 B8 -101.2(3) . . . . ?
B1 B6 B7 B11 -137.9(3) . . . . ?
B1 B6 B10 B4 -0.2(4) . . . . ?
B1 B6 B10 B5 -37.7(3) . . . . ?
B1 B6 B10 B9 63.0(4) . . . . ?
B1 B6 B10 B11 99.9(4) . . . . ?
B1 B6 B11 B7 37.0(3) . . . . ?
B1 B6 B11 B8 0.1(4) . . . . ?
B1 B6 B11 B9 -64.0(4) . . . . ?
B1 B6 B11 B10 -101.0(3) . . . . ?
B1 B7 B8 B2 37.9(3) . . . . ?
B1 B7 B8 B3 0.3(4) . . . . ?
B1 B7 B8 B9 -62.7(4) . . . . ?
B1 B7 B8 B11 -100.0(4) . . . . ?
B1 B7 B11 B6 -37.5(3) . . . . ?
B1 B7 B11 B8 101.5(3) . . . . ?
B1 B7 B11 B9 63.8(4) . . . . ?
B1 B7 B11 B10 0.3(5) . . . . ?
B2 C1 B1 I1 109.2(3) . . . . ?
B2 C1 B1 B5 -142.2(3) . . . . ?
B2 C1 B1 B6 -103.0(3) . . . . ?
B2 C1 B1 B7 -39.6(3) . . . . ?
B2 C1 B3 I3 -108.7(3) . . . . ?
B2 C1 B3 B4 141.9(3) . . . . ?
B2 C1 B3 B8 39.7(3) . . . . ?
B2 C1 B3 B9 102.9(3) . . . . ?
B2 C1 B4 I4 -145.4(3) . . . . ?
B2 C1 B4 B3 -36.6(3) . . . . ?
B2 C1 B4 B5 105.4(3) . . . . ?
B2 C1 B4 B9 2.6(4) . . . . ?
B2 C1 B4 B10 65.8(4) . . . . ?
B2 C1 B5 I5 144.3(3) . . . . ?
B2 C1 B5 B1 36.2(3) . . . . ?
B2 C1 B5 B4 -105.4(3) . . . . ?
B2 C1 B5 B6 -3.2(4) . . . . ?
B2 C1 B5 B10 -66.3(4) . . . . ?
B2 B1 B5 I5 -144.1(3) . . . . ?
B2 B1 B5 C1 -33.6(3) . . . . ?
B2 B1 B5 B4 0.6(4) . . . . ?
B2 B1 B5 B6 101.4(3) . . . . ?
B2 B1 B5 B10 63.3(4) . . . . ?
B2 B1 B6 B5 -100.7(3) . . . . ?
B2 B1 B6 B7 37.3(3) . . . . ?
B2 B1 B6 B10 -63.3(4) . . . . ?
B2 B1 B6 B11 -0.1(4) . . . . ?
B2 B1 B7 B6 -138.3(3) . . . . ?
B2 B1 B7 B8 -37.7(3) . . . . ?
B2 B1 B7 B11 -101.0(3) . . . . ?
B2 B3 B4 I4 142.7(3) . . . . ?
B2 B3 B4 C1 33.9(3) . . . . ?
B2 B3 B4 B5 0.4(4) . . . . ?
B2 B3 B4 B9 -101.2(3) . . . . ?
B2 B3 B4 B10 -63.2(4) . . . . ?
B2 B3 B8 B7 37.2(3) . . . . ?
B2 B3 B8 B9 138.0(3) . . . . ?
B2 B3 B8 B11 100.5(3) . . . . ?
B2 B3 B9 B4 100.6(3) . . . . ?
B2 B3 B9 B8 -37.7(3) . . . . ?
B2 B3 B9 B10 63.3(4) . . . . ?
B2 B3 B9 B11 -0.2(4) . . . . ?
B2 B7 B8 B3 -37.6(3) . . . . ?
B2 B7 B8 B9 -100.6(3) . . . . ?
B2 B7 B8 B11 -137.9(3) . . . . ?
B2 B7 B11 B6 -101.3(3) . . . . ?
B2 B7 B11 B8 37.7(3) . . . . ?
B2 B7 B11 B9 0.0(4) . . . . ?
B2 B7 B11 B10 -63.5(4) . . . . ?
B2 B8 B9 B3 37.6(3) . . . . ?
B2 B8 B9 B4 0.0(4) . . . . ?
B2 B8 B9 B10 -63.0(4) . . . . ?
B2 B8 B9 B11 -100.1(4) . . . . ?
B2 B8 B11 B6 -0.1(4) . . . . ?
B2 B8 B11 B7 -37.2(3) . . . . ?
B2 B8 B11 B9 100.9(3) . . . . ?
B2 B8 B11 B10 63.9(4) . . . . ?
B3 C1 B1 I1 145.7(3) . . . . ?
B3 C1 B1 B2 36.5(3) . . . . ?
B3 C1 B1 B5 -105.8(3) . . . . ?
B3 C1 B1 B6 -66.5(4) . . . . ?
B3 C1 B1 B7 -3.1(4) . . . . ?
B3 C1 B2 I2 109.6(3) . . . . ?
B3 C1 B2 B1 -141.9(3) . . . . ?
B3 C1 B2 B7 -102.4(3) . . . . ?
B3 C1 B2 B8 -39.4(3) . . . . ?
B3 C1 B4 I4 -108.8(3) . . . . ?
B3 C1 B4 B5 142.0(3) . . . . ?
B3 C1 B4 B9 39.2(3) . . . . ?
B3 C1 B4 B10 102.4(3) . . . . ?
B3 C1 B5 I5 -147.1(3) . . . . ?
B3 C1 B5 B1 104.9(3) . . . . ?
B3 C1 B5 B4 -36.7(3) . . . . ?
B3 C1 B5 B6 65.4(4) . . . . ?
B3 C1 B5 B10 2.4(4) . . . . ?
B3 B2 B7 B1 -100.5(3) . . . . ?
B3 B2 B7 B6 -63.1(4) . . . . ?
B3 B2 B7 B8 37.5(3) . . . . ?
B3 B2 B7 B11 -0.1(4) . . . . ?
B3 B2 B8 B7 -137.9(3) . . . . ?
B3 B2 B8 B9 -37.4(3) . . . . ?
B3 B2 B8 B11 -100.4(3) . . . . ?
B3 B4 B5 I5 143.3(3) . . . . ?
B3 B4 B5 C1 33.4(3) . . . . ?
B3 B4 B5 B1 -0.6(4) . . . . ?
B3 B4 B5 B6 -64.0(4) . . . . ?
B3 B4 B5 B10 -101.5(3) . . . . ?
B3 B4 B9 B8 37.1(3) . . . . ?
B3 B4 B9 B10 138.0(3) . . . . ?
B3 B4 B9 B11 100.3(3) . . . . ?
B3 B4 B10 B5 100.2(3) . . . . ?
B3 B4 B10 B6 63.0(4) . . . . ?
B3 B4 B10 B9 -37.6(3) . . . . ?
B3 B4 B10 B11 -0.1(4) . . . . ?
B3 B8 B9 B4 -37.6(3) . . . . ?
B3 B8 B9 B10 -100.6(3) . . . . ?
B3 B8 B9 B11 -137.7(3) . . . . ?
B3 B8 B11 B6 -63.5(4) . . . . ?
B3 B8 B11 B7 -100.6(3) . . . . ?
B3 B8 B11 B9 37.5(3) . . . . ?
B3 B8 B11 B10 0.5(4) . . . . ?
B3 B9 B10 B4 37.9(3) . . . . ?
B3 B9 B10 B5 0.0(4) . . . . ?
B3 B9 B10 B6 -63.2(4) . . . . ?
B3 B9 B10 B11 -99.9(3) . . . . ?
B3 B9 B11 B6 64.2(4) . . . . ?
B3 B9 B11 B7 0.1(4) . . . . ?
B3 B9 B11 B8 -37.4(3) . . . . ?
B3 B9 B11 B10 101.3(3) . . . . ?
B4 C1 B1 I1 -145.4(3) . . . . ?
B4 C1 B1 B2 105.4(3) . . . . ?
B4 C1 B1 B5 -36.9(3) . . . . ?
B4 C1 B1 B6 2.4(4) . . . . ?
B4 C1 B1 B7 65.8(4) . . . . ?
B4 C1 B2 I2 146.4(3) . . . . ?
B4 C1 B2 B1 -105.1(3) . . . . ?
B4 C1 B2 B3 36.8(3) . . . . ?
B4 C1 B2 B7 -65.6(4) . . . . ?
B4 C1 B2 B8 -2.6(4) . . . . ?
B4 C1 B3 I3 109.4(3) . . . . ?
B4 C1 B3 B2 -141.9(3) . . . . ?
B4 C1 B3 B8 -102.2(3) . . . . ?
B4 C1 B3 B9 -38.9(3) . . . . ?
B4 C1 B5 I5 -110.4(3) . . . . ?
B4 C1 B5 B1 141.5(3) . . . . ?
B4 C1 B5 B6 102.1(3) . . . . ?
B4 C1 B5 B10 39.1(3) . . . . ?
B4 B3 B8 B2 -101.0(3) . . . . ?
B4 B3 B8 B7 -63.8(4) . . . . ?
B4 B3 B8 B9 37.0(3) . . . . ?
B4 B3 B8 B11 -0.5(4) . . . . ?
B4 B3 B9 B8 -138.4(3) . . . . ?
B4 B3 B9 B10 -37.3(3) . . . . ?
B4 B3 B9 B11 -100.8(3) . . . . ?
B4 B5 B6 B1 100.9(3) . . . . ?
B4 B5 B6 B7 63.9(4) . . . . ?
B4 B5 B6 B10 -36.9(3) . . . . ?
B4 B5 B6 B11 0.8(4) . . . . ?
B4 B5 B10 B6 138.4(3) . . . . ?
B4 B5 B10 B9 37.6(3) . . . . ?
B4 B5 B10 B11 100.8(4) . . . . ?
B4 B9 B10 B5 -37.9(3) . . . . ?
B4 B9 B10 B6 -101.1(3) . . . . ?
B4 B9 B10 B11 -137.8(3) . . . . ?
B4 B9 B11 B6 0.2(4) . . . . ?
B4 B9 B11 B7 -63.9(4) . . . . ?
B4 B9 B11 B8 -101.4(3) . . . . ?
B4 B9 B11 B10 37.3(3) . . . . ?
B4 B10 B11 B6 101.2(4) . . . . ?
B4 B10 B11 B7 63.4(4) . . . . ?
B4 B10 B11 B8 -0.2(4) . . . . ?
B4 B10 B11 B9 -37.5(3) . . . . ?
B5 C1 B1 I1 -108.5(3) . . . . ?
B5 C1 B1 B2 142.2(3) . . . . ?
B5 C1 B1 B6 39.3(3) . . . . ?
B5 C1 B1 B7 102.7(3) . . . . ?
B5 C1 B2 I2 -144.9(3) . . . . ?
B5 C1 B2 B1 -36.4(3) . . . . ?
B5 C1 B2 B3 105.5(3) . . . . ?
B5 C1 B2 B7 3.1(4) . . . . ?
B5 C1 B2 B8 66.1(4) . . . . ?
B5 C1 B3 I3 145.9(3) . . . . ?
B5 C1 B3 B2 -105.3(3) . . . . ?
B5 C1 B3 B4 36.6(3) . . . . ?
B5 C1 B3 B8 -65.6(4) . . . . ?
B5 C1 B3 B9 -2.4(4) . . . . ?
B5 C1 B4 I4 109.2(3) . . . . ?
B5 C1 B4 B3 -142.0(3) . . . . ?
B5 C1 B4 B9 -102.8(3) . . . . ?
B5 C1 B4 B10 -39.5(3) . . . . ?
B5 B1 B2 I2 142.7(3) . . . . ?
B5 B1 B2 C1 33.4(3) . . . . ?
B5 B1 B2 B3 -0.3(4) . . . . ?
B5 B1 B2 B7 -101.3(3) . . . . ?
B5 B1 B2 B8 -63.4(4) . . . . ?
B5 B1 B6 B7 138.1(3) . . . . ?
B5 B1 B6 B10 37.5(3) . . . . ?
B5 B1 B6 B11 100.7(4) . . . . ?
B5 B1 B7 B2 100.8(3) . . . . ?
B5 B1 B7 B6 -37.5(3) . . . . ?
B5 B1 B7 B8 63.1(4) . . . . ?
B5 B1 B7 B11 -0.2(4) . . . . ?
B5 B4 B9 B3 -100.0(3) . . . . ?
B5 B4 B9 B8 -62.9(4) . . . . ?
B5 B4 B9 B10 38.0(3) . . . . ?
B5 B4 B9 B11 0.3(4) . . . . ?
B5 B4 B10 B6 -37.2(3) . . . . ?
B5 B4 B10 B9 -137.8(3) . . . . ?
B5 B4 B10 B11 -100.3(4) . . . . ?
B5 B6 B7 B1 37.4(3) . . . . ?
B5 B6 B7 B2 -0.2(4) . . . . ?
B5 B6 B7 B8 -63.8(4) . . . . ?
B5 B6 B7 B11 -100.5(4) . . . . ?
B5 B6 B10 B4 37.5(3) . . . . ?
B5 B6 B10 B9 100.7(3) . . . . ?
B5 B6 B10 B11 137.6(3) . . . . ?
B5 B6 B11 B7 100.4(4) . . . . ?
B5 B6 B11 B8 63.5(4) . . . . ?
B5 B6 B11 B9 -0.6(5) . . . . ?
B5 B6 B11 B10 -37.6(3) . . . . ?
B5 B10 B11 B6 37.6(3) . . . . ?
B5 B10 B11 B7 -0.3(4) . . . . ?
B5 B10 B11 B8 -63.9(4) . . . . ?
B5 B10 B11 B9 -101.2(3) . . . . ?
B6 B1 B2 I2 -153.9(3) . . . . ?
B6 B1 B2 C1 96.8(3) . . . . ?
B6 B1 B2 B3 63.1(4) . . . . ?
B6 B1 B2 B7 -37.9(3) . . . . ?
B6 B1 B2 B8 0.0(4) . . . . ?
B6 B1 B5 I5 114.6(3) . . . . ?
B6 B1 B5 C1 -135.0(3) . . . . ?
B6 B1 B5 B4 -100.8(3) . . . . ?
B6 B1 B5 B10 -38.0(3) . . . . ?
B6 B1 B7 B2 138.3(3) . . . . ?
B6 B1 B7 B8 100.6(4) . . . . ?
B6 B1 B7 B11 37.3(3) . . . . ?
B6 B5 B10 B4 -138.4(3) . . . . ?
B6 B5 B10 B9 -100.7(4) . . . . ?
B6 B5 B10 B11 -37.6(3) . . . . ?
B6 B7 B8 B2 101.3(3) . . . . ?
B6 B7 B8 B3 63.7(4) . . . . ?
B6 B7 B8 B9 0.7(4) . . . . ?
B6 B7 B8 B11 -36.6(3) . . . . ?
B6 B7 B11 B8 139.0(3) . . . . ?
B6 B7 B11 B9 101.3(4) . . . . ?
B6 B7 B11 B10 37.8(3) . . . . ?
B6 B10 B11 B7 -37.9(3) . . . . ?
B6 B10 B11 B8 -101.5(4) . . . . ?
B6 B10 B11 B9 -138.7(3) . . . . ?
B7 B1 B2 I2 -116.1(3) . . . . ?
B7 B1 B2 C1 134.7(3) . . . . ?
B7 B1 B2 B3 101.0(3) . . . . ?
B7 B1 B2 B8 37.9(3) . . . . ?
B7 B1 B5 I5 152.6(3) . . . . ?
B7 B1 B5 C1 -96.9(3) . . . . ?
B7 B1 B5 B4 -62.8(4) . . . . ?
B7 B1 B5 B6 38.0(3) . . . . ?
B7 B1 B5 B10 0.0(4) . . . . ?
B7 B1 B6 B5 -138.1(3) . . . . ?
B7 B1 B6 B10 -100.6(4) . . . . ?
B7 B1 B6 B11 -37.4(3) . . . . ?
B7 B2 B3 I3 -151.6(3) . . . . ?
B7 B2 B3 C1 96.9(3) . . . . ?
B7 B2 B3 B4 63.1(4) . . . . ?
B7 B2 B3 B8 -37.9(3) . . . . ?
B7 B2 B3 B9 0.1(4) . . . . ?
B7 B2 B8 B3 137.9(3) . . . . ?
B7 B2 B8 B9 100.6(4) . . . . ?
B7 B2 B8 B11 37.6(3) . . . . ?
B7 B6 B10 B4 -62.6(4) . . . . ?
B7 B6 B10 B5 -100.1(3) . . . . ?
B7 B6 B10 B9 0.6(4) . . . . ?
B7 B6 B10 B11 37.5(3) . . . . ?
B7 B6 B11 B8 -36.9(3) . . . . ?
B7 B6 B11 B9 -101.0(4) . . . . ?
B7 B6 B11 B10 -138.0(3) . . . . ?
B7 B8 B9 B3 100.2(3) . . . . ?
B7 B8 B9 B4 62.6(4) . . . . ?
B7 B8 B9 B10 -0.4(4) . . . . ?
B7 B8 B9 B11 -37.5(3) . . . . ?
B7 B8 B11 B6 37.1(3) . . . . ?
B7 B8 B11 B9 138.1(3) . . . . ?
B7 B8 B11 B10 101.1(4) . . . . ?
B8 B2 B3 I3 -113.8(3) . . . . ?
B8 B2 B3 C1 134.8(3) . . . . ?
B8 B2 B3 B4 100.9(3) . . . . ?
B8 B2 B3 B9 38.0(3) . . . . ?
B8 B2 B7 B1 -138.0(3) . . . . ?
B8 B2 B7 B6 -100.6(4) . . . . ?
B8 B2 B7 B11 -37.6(3) . . . . ?
B8 B3 B4 I4 -153.7(3) . . . . ?
B8 B3 B4 C1 97.5(3) . . . . ?
B8 B3 B4 B5 64.0(4) . . . . ?
B8 B3 B4 B9 -37.6(3) . . . . ?
B8 B3 B4 B10 0.4(4) . . . . ?
B8 B3 B9 B4 138.4(3) . . . . ?
B8 B3 B9 B10 101.0(4) . . . . ?
B8 B3 B9 B11 37.5(3) . . . . ?
B8 B7 B11 B6 -139.0(3) . . . . ?
B8 B7 B11 B9 -37.7(3) . . . . ?
B8 B7 B11 B10 -101.2(4) . . . . ?
B8 B9 B10 B4 100.9(3) . . . . ?
B8 B9 B10 B5 63.0(4) . . . . ?
B8 B9 B10 B6 -0.2(4) . . . . ?
B8 B9 B10 B11 -37.0(3) . . . . ?
B8 B9 B11 B6 101.5(4) . . . . ?
B8 B9 B11 B7 37.5(3) . . . . ?
B8 B9 B11 B10 138.7(3) . . . . ?
B9 B3 B4 I4 -116.1(3) . . . . ?
B9 B3 B4 C1 135.1(3) . . . . ?
B9 B3 B4 B5 101.6(3) . . . . ?
B9 B3 B4 B10 38.0(3) . . . . ?
B9 B3 B8 B2 -138.0(3) . . . . ?
B9 B3 B8 B7 -100.8(4) . . . . ?
B9 B3 B8 B11 -37.5(3) . . . . ?
B9 B4 B5 I5 -153.4(3) . . . . ?
B9 B4 B5 C1 96.8(3) . . . . ?
B9 B4 B5 B1 62.7(4) . . . . ?
B9 B4 B5 B6 -0.7(4) . . . . ?
B9 B4 B5 B10 -38.2(3) . . . . ?
B9 B4 B10 B5 137.8(3) . . . . ?
B9 B4 B10 B6 100.6(4) . . . . ?
B9 B4 B10 B11 37.5(3) . . . . ?
B9 B8 B11 B6 -101.0(4) . . . . ?
B9 B8 B11 B7 -138.1(3) . . . . ?
B9 B8 B11 B10 -37.0(3) . . . . ?
B9 B10 B11 B6 138.7(3) . . . . ?
B9 B10 B11 B7 100.9(4) . . . . ?
B9 B10 B11 B8 37.2(3) . . . . ?
B10 B4 B5 I5 -115.2(3) . . . . ?
B10 B4 B5 C1 135.0(3) . . . . ?
B10 B4 B5 B1 100.9(3) . . . . ?
B10 B4 B5 B6 37.5(3) . . . . ?
B10 B4 B9 B3 -138.0(3) . . . . ?
B10 B4 B9 B8 -100.9(4) . . . . ?
B10 B4 B9 B11 -37.6(3) . . . . ?
B10 B5 B6 B1 137.8(3) . . . . ?
B10 B5 B6 B7 100.9(4) . . . . ?
B10 B5 B6 B11 37.7(3) . . . . ?
B10 B6 B7 B1 100.4(3) . . . . ?
B10 B6 B7 B2 62.8(4) . . . . ?
B10 B6 B7 B8 -0.8(4) . . . . ?
B10 B6 B7 B11 -37.5(3) . . . . ?
B10 B6 B11 B7 138.0(3) . . . . ?
B10 B6 B11 B8 101.1(4) . . . . ?
B10 B6 B11 B9 37.0(3) . . . . ?
B10 B9 B11 B6 -37.1(3) . . . . ?
B10 B9 B11 B7 -101.2(4) . . . . ?
B10 B9 B11 B8 -138.7(3) . . . . ?
B11 B6 B7 B1 137.9(3) . . . . ?
B11 B6 B7 B2 100.3(3) . . . . ?
B11 B6 B7 B8 36.7(3) . . . . ?
B11 B6 B10 B4 -100.1(4) . . . . ?
B11 B6 B10 B5 -137.6(3) . . . . ?
B11 B6 B10 B9 -36.9(3) . . . . ?
B11 B7 B8 B2 137.9(3) . . . . ?
B11 B7 B8 B3 100.3(3) . . . . ?
B11 B7 B8 B9 37.3(3) . . . . ?
B11 B8 B9 B3 137.7(3) . . . . ?
B11 B8 B9 B4 100.1(4) . . . . ?
B11 B8 B9 B10 37.1(3) . . . . ?
B11 B9 B10 B4 137.8(3) . . . . ?
B11 B9 B10 B5 99.9(4) . . . . ?
B11 B9 B10 B6 36.8(3) . . . . ?
C2 N1 C4 C5 -59.0(5) . . . . ?
C2 N1 C6 C7 175.4(4) . . . . ?
C2 N1 C8 C9 56.7(5) . . . . ?
C4 N1 C2 C3 -55.7(5) . . . . ?
C4 N1 C6 C7 54.7(5) . . . . ?
C4 N1 C8 C9 177.6(4) . . . . ?
C6 N1 C2 C3 -176.4(4) . . . . ?
C6 N1 C4 C5 59.1(5) . . . . ?
C6 N1 C8 C9 -61.3(5) . . . . ?
C8 N1 C2 C3 62.8(5) . . . . ?
C8 N1 C4 C5 -179.6(4) . . . . ?
C8 N1 C6 C7 -64.1(5) . . . . ?

_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_221109_lch_12_i_0m
_database_code_depnum_ccdc_archive 'CCDC 2247604'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2023-03-09 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H6 B11 I6, C8 H20 N'
_chemical_formula_sum            'C9 H26 B11 I6 N'
_chemical_formula_weight         1028.62
_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'
I I -0.4742 1.8119 '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                   9.4164(6)
_cell_length_b                   16.9039(12)
_cell_length_c                   17.2551(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.216(2)
_cell_angle_gamma                90
_cell_volume                     2746.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    170.15
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.786
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0759 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.8426.
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    2.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58375
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.548
_diffrn_reflns_theta_min         2.361
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_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                7006
_reflns_number_total             8376
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.270
_refine_diff_density_min         -1.578
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         8376
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.074
_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)+65.8973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1219
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C4 \\sim N1A-C4A
 with sigma of 0.02
 N1-C6 \\sim N1A-C6A
 with sigma of 0.02
 N1-C8 \\sim N1A-C8A
 with sigma of 0.02
 N1-C2 \\sim N1A-C2A
 with sigma of 0.02
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C6-C8 \\sim C6A-C8A
 with sigma of 0.04
 C7-C6 \\sim C7A-C6A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C4-C2 \\sim C4A-C2A
 with sigma of 0.04
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C4-C8 \\sim C4A-C8A
 with sigma of 0.04
 C6-C2 \\sim C6A-C2A
 with sigma of 0.04
 C8-C2 \\sim C8A-C2A
 with sigma of 0.04
 N1-C3 \\sim N1A-C3A
 with sigma of 0.04
 N1-C7 \\sim N1A-C7A
 with sigma of 0.04
 N1-C5 \\sim N1A-C5A
 with sigma of 0.04
 N1-C9 \\sim N1A-C9A
 with sigma of 0.04
3. Rigid bond restraints
 N1, C2, C3, C4, C5, C6, C7, C8, C9, N1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
N1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim N1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A
\\sim C9A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
5. Others
 Sof(N1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C6A)=
 Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=Sof(H8AA)=
 Sof(H8AB)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(1)
 Sof(N1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(H9C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C2A(H2AA,H2AB), C4A(H4AA,
 H4AB), C6A(H6AA,H6AB), C8A(H8AA,H8AB)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C3A(H3AA,
 H3AB,H3AC), C5A(H5AA,H5AB,H5AC), C7A(H7AA,H7AB,H7AC), C9A(H9AA,H9AB,H9AC)
6.c Boron cage BH refined with riding coordinates:
 C1(H1), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.08573(7) 0.42453(4) 0.33120(4) 0.03921(15) Uani 1 1 d . . . . .
I2 I 0.41070(7) 0.32550(5) 0.44819(5) 0.0526(2) Uani 1 1 d . . . . .
I3 I 0.27946(8) 0.25242(4) 0.65314(4) 0.04532(17) Uani 1 1 d . . . . .
I4 I -0.11562(7) 0.32492(4) 0.67439(3) 0.03795(14) Uani 1 1 d . . . . .
I5 I -0.23115(6) 0.43073(3) 0.47889(3) 0.03109(12) Uani 1 1 d . . . . .
I6 I -0.08522(7) 0.05395(3) 0.39251(3) 0.03567(13) Uani 1 1 d . . . . .
C1 C 0.0758(8) 0.3367(5) 0.5106(4) 0.0236(14) Uani 1 1 d . . . . .
H1 H 0.110908 0.395196 0.534324 0.028 Uiso 1 1 calc R U . . .
B1 B 0.0542(10) 0.3278(5) 0.4105(5) 0.0268(17) Uani 1 1 d . . . . .
B2 B 0.1986(10) 0.2822(6) 0.4612(6) 0.0303(19) Uani 1 1 d . . . . .
B3 B 0.1365(10) 0.2518(6) 0.5552(5) 0.0261(17) Uani 1 1 d . . . . .
B4 B -0.0427(10) 0.2824(5) 0.5641(5) 0.0266(17) Uani 1 1 d . . . . .
B5 B -0.0944(9) 0.3288(5) 0.4755(5) 0.0227(15) Uani 1 1 d . . . . .
B6 B -0.0852(11) 0.2572(5) 0.4002(5) 0.0288(18) Uani 1 1 d . . . . .
H6 H -0.159952 0.258423 0.349616 0.035 Uiso 1 1 calc R U . . .
B7 B 0.0959(10) 0.2281(6) 0.3908(5) 0.0288(18) Uani 1 1 d . . . . .
H7 H 0.141052 0.210101 0.333482 0.035 Uiso 1 1 calc R U . . .
B8 B 0.1497(10) 0.1814(6) 0.4781(6) 0.0299(18) Uani 1 1 d . . . . .
H8 H 0.231007 0.133012 0.478071 0.036 Uiso 1 1 calc R U . . .
B9 B -0.0001(10) 0.1815(5) 0.5434(5) 0.0251(16) Uani 1 1 d . . . . .
H9 H -0.018083 0.133064 0.586583 0.030 Uiso 1 1 calc R U . . .
B10 B -0.1451(10) 0.2292(5) 0.4940(5) 0.0263(17) Uani 1 1 d . . . . .
H10 H -0.258285 0.212073 0.504660 0.032 Uiso 1 1 calc R U . . .
B11 B -0.0235(10) 0.1674(6) 0.4418(5) 0.0265(17) Uani 1 1 d . . . . .
N1 N 0.5713(14) 0.4975(10) 0.2163(9) 0.028(2) Uani 0.534(9) 1 d D U P A 1
C2 C 0.4497(17) 0.5439(9) 0.1835(11) 0.038(3) Uani 0.534(9) 1 d D U P A 1
H2A H 0.366714 0.536970 0.217922 0.045 Uiso 0.534(9) 1 calc R U P A 1
H2B H 0.424236 0.521151 0.132412 0.045 Uiso 0.534(9) 1 calc R U P A 1
C3 C 0.476(3) 0.6313(16) 0.173(2) 0.056(7) Uani 0.534(9) 1 d D U P A 1
H3A H 0.541354 0.639601 0.130030 0.084 Uiso 0.534(9) 1 calc R U P A 1
H3B H 0.517735 0.652901 0.220898 0.084 Uiso 0.534(9) 1 calc R U P A 1
H3C H 0.385803 0.658100 0.162383 0.084 Uiso 0.534(9) 1 calc R U P A 1
C4 C 0.7004(17) 0.4967(11) 0.1614(9) 0.037(3) Uani 0.534(9) 1 d D U P A 1
H4A H 0.733413 0.551681 0.153527 0.045 Uiso 0.534(9) 1 calc R U P A 1
H4B H 0.778591 0.466780 0.186239 0.045 Uiso 0.534(9) 1 calc R U P A 1
C5 C 0.669(3) 0.4610(17) 0.0850(12) 0.049(5) Uani 0.534(9) 1 d D U P A 1
H5A H 0.690719 0.499109 0.043984 0.074 Uiso 0.534(9) 1 calc R U P A 1
H5B H 0.568199 0.446648 0.082333 0.074 Uiso 0.534(9) 1 calc R U P A 1
H5C H 0.727119 0.413415 0.078111 0.074 Uiso 0.534(9) 1 calc R U P A 1
C6 C 0.5153(16) 0.4144(9) 0.2328(10) 0.033(3) Uani 0.534(9) 1 d D U P A 1
H6A H 0.444884 0.417987 0.275054 0.040 Uiso 0.534(9) 1 calc R U P A 1
H6B H 0.464543 0.395368 0.185980 0.040 Uiso 0.534(9) 1 calc R U P A 1
C7 C 0.624(2) 0.3533(13) 0.2550(19) 0.044(5) Uani 0.534(9) 1 d D U P A 1
H7A H 0.664272 0.366386 0.305921 0.066 Uiso 0.534(9) 1 calc R U P A 1
H7B H 0.700228 0.352592 0.216362 0.066 Uiso 0.534(9) 1 calc R U P A 1
H7C H 0.579197 0.301072 0.257247 0.066 Uiso 0.534(9) 1 calc R U P A 1
C8 C 0.6271(16) 0.5317(9) 0.2917(8) 0.031(3) Uani 0.534(9) 1 d D U P A 1
H8A H 0.699114 0.495048 0.313290 0.037 Uiso 0.534(9) 1 calc R U P A 1
H8B H 0.675322 0.582404 0.280392 0.037 Uiso 0.534(9) 1 calc R U P A 1
C9 C 0.517(2) 0.5459(16) 0.3516(12) 0.039(5) Uani 0.534(9) 1 d D U P A 1
H9A H 0.449846 0.586098 0.332881 0.059 Uiso 0.534(9) 1 calc R U P A 1
H9B H 0.562049 0.564386 0.399445 0.059 Uiso 0.534(9) 1 calc R U P A 1
H9C H 0.465430 0.496544 0.361769 0.059 Uiso 0.534(9) 1 calc R U P A 1
N1A N 0.5687(16) 0.4962(11) 0.1989(10) 0.029(3) Uani 0.466(9) 1 d D U P A 2
C2A C 0.4475(18) 0.4947(11) 0.2540(10) 0.035(3) Uani 0.466(9) 1 d D U P A 2
H2AA H 0.419637 0.438846 0.262252 0.042 Uiso 0.466(9) 1 calc R U P A 2
H2AB H 0.365919 0.521821 0.229246 0.042 Uiso 0.466(9) 1 calc R U P A 2
C3A C 0.473(3) 0.5320(18) 0.3319(14) 0.041(5) Uani 0.466(9) 1 d D U P A 2
H3AA H 0.494961 0.588293 0.325079 0.062 Uiso 0.466(9) 1 calc R U P A 2
H3AB H 0.553562 0.505737 0.357421 0.062 Uiso 0.466(9) 1 calc R U P A 2
H3AC H 0.388164 0.526364 0.363903 0.062 Uiso 0.466(9) 1 calc R U P A 2
C4A C 0.6218(19) 0.5819(10) 0.1857(12) 0.036(3) Uani 0.466(9) 1 d D U P A 2
H4AA H 0.656740 0.603470 0.235591 0.043 Uiso 0.466(9) 1 calc R U P A 2
H4AB H 0.702786 0.580629 0.149339 0.043 Uiso 0.466(9) 1 calc R U P A 2
C5A C 0.512(4) 0.6351(19) 0.155(2) 0.050(7) Uani 0.466(9) 1 d D U P A 2
H5AA H 0.433531 0.603596 0.132983 0.074 Uiso 0.466(9) 1 calc R U P A 2
H5AB H 0.552591 0.668118 0.113607 0.074 Uiso 0.466(9) 1 calc R U P A 2
H5AC H 0.475658 0.668917 0.196144 0.074 Uiso 0.466(9) 1 calc R U P A 2
C6A C 0.5176(19) 0.4572(11) 0.1236(9) 0.034(3) Uani 0.466(9) 1 d D U P A 2
H6AA H 0.487936 0.402384 0.135483 0.041 Uiso 0.466(9) 1 calc R U P A 2
H6AB H 0.432467 0.486032 0.105028 0.041 Uiso 0.466(9) 1 calc R U P A 2
C7A C 0.624(3) 0.454(2) 0.0583(14) 0.058(7) Uani 0.466(9) 1 d D U P A 2
H7AA H 0.604580 0.408416 0.025376 0.086 Uiso 0.466(9) 1 calc R U P A 2
H7AB H 0.720217 0.450130 0.079924 0.086 Uiso 0.466(9) 1 calc R U P A 2
H7AC H 0.616651 0.502829 0.027344 0.086 Uiso 0.466(9) 1 calc R U P A 2
C8A C 0.6957(19) 0.4518(11) 0.2287(12) 0.038(3) Uani 0.466(9) 1 d D U P A 2
H8AA H 0.774107 0.458151 0.191119 0.045 Uiso 0.466(9) 1 calc R U P A 2
H8AB H 0.726616 0.476234 0.278082 0.045 Uiso 0.466(9) 1 calc R U P A 2
C9A C 0.672(3) 0.3659(14) 0.242(2) 0.051(7) Uani 0.466(9) 1 d D U P A 2
H9AA H 0.666697 0.338548 0.191998 0.076 Uiso 0.466(9) 1 calc R U P A 2
H9AB H 0.583636 0.358245 0.270407 0.076 Uiso 0.466(9) 1 calc R U P A 2
H9AC H 0.751732 0.344374 0.272272 0.076 Uiso 0.466(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 B1 2.153(9) . ?
I2 B2 2.140(9) . ?
I3 B3 2.157(9) . ?
I4 B4 2.149(9) . ?
I5 B5 2.152(9) . ?
I6 B11 2.175(9) . ?
C1 H1 1.1200 . ?
C1 B1 1.745(12) . ?
C1 B2 1.708(13) . ?
C1 B3 1.725(12) . ?
C1 B4 1.717(12) . ?
C1 B5 1.716(11) . ?
B1 B2 1.789(14) . ?
B1 B5 1.797(12) . ?
B1 B6 1.782(13) . ?
B1 B7 1.764(13) . ?
B2 B3 1.800(13) . ?
B2 B7 1.800(14) . ?
B2 B8 1.789(14) . ?
B3 B4 1.772(13) . ?
B3 B8 1.790(14) . ?
B3 B9 1.762(12) . ?
B4 B5 1.784(12) . ?
B4 B9 1.788(13) . ?
B4 B10 1.787(13) . ?
B5 B6 1.778(12) . ?
B5 B10 1.780(12) . ?
B6 H6 1.1200 . ?
B6 B7 1.782(14) . ?
B6 B10 1.779(13) . ?
B6 B11 1.776(13) . ?
B7 H7 1.1200 . ?
B7 B8 1.773(14) . ?
B7 B11 1.761(13) . ?
B8 H8 1.1200 . ?
B8 B9 1.810(13) . ?
B8 B11 1.761(13) . ?
B9 H9 1.1200 . ?
B9 B10 1.799(13) . ?
B9 B11 1.783(12) . ?
B10 H10 1.1200 . ?
B10 B11 1.795(13) . ?
N1 C2 1.497(18) . ?
N1 C4 1.544(19) . ?
N1 C6 1.527(19) . ?
N1 C8 1.516(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.51(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.48(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.50(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.49(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N1A C2A 1.487(19) . ?
N1A C4A 1.55(2) . ?
N1A C6A 1.533(19) . ?
N1A C8A 1.50(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.50(3) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.47(3) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.51(2) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.49(2) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 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 118.1 . . ?
B2 C1 H1 117.3 . . ?
B2 C1 B1 62.4(5) . . ?
B2 C1 B3 63.3(5) . . ?
B2 C1 B4 115.0(6) . . ?
B2 C1 B5 114.5(6) . . ?
B3 C1 H1 118.3 . . ?
B3 C1 B1 114.0(6) . . ?
B4 C1 H1 117.8 . . ?
B4 C1 B1 114.4(6) . . ?
B4 C1 B3 62.0(5) . . ?
B5 C1 H1 118.1 . . ?
B5 C1 B1 62.6(5) . . ?
B5 C1 B3 113.6(6) . . ?
B5 C1 B4 62.6(5) . . ?
C1 B1 I1 123.2(5) . . ?
C1 B1 B2 57.8(5) . . ?
C1 B1 B5 57.9(5) . . ?
C1 B1 B6 103.8(6) . . ?
C1 B1 B7 104.3(6) . . ?
B2 B1 I1 122.1(6) . . ?
B2 B1 B5 106.9(6) . . ?
B5 B1 I1 120.0(6) . . ?
B6 B1 I1 123.3(6) . . ?
B6 B1 B2 108.5(6) . . ?
B6 B1 B5 59.6(5) . . ?
B7 B1 I1 124.9(6) . . ?
B7 B1 B2 60.9(6) . . ?
B7 B1 B5 107.7(6) . . ?
B7 B1 B6 60.3(5) . . ?
C1 B2 I2 120.1(6) . . ?
C1 B2 B1 59.8(5) . . ?
C1 B2 B3 58.8(5) . . ?
C1 B2 B7 104.3(6) . . ?
C1 B2 B8 104.9(6) . . ?
B1 B2 I2 120.6(6) . . ?
B1 B2 B3 108.4(6) . . ?
B1 B2 B7 58.9(5) . . ?
B3 B2 I2 119.9(6) . . ?
B7 B2 I2 127.0(6) . . ?
B7 B2 B3 106.7(6) . . ?
B8 B2 I2 125.7(6) . . ?
B8 B2 B1 107.2(6) . . ?
B8 B2 B3 59.8(5) . . ?
B8 B2 B7 59.2(5) . . ?
C1 B3 I3 123.4(6) . . ?
C1 B3 B2 57.9(5) . . ?
C1 B3 B4 58.8(5) . . ?
C1 B3 B8 104.2(6) . . ?
C1 B3 B9 105.6(6) . . ?
B2 B3 I3 120.0(6) . . ?
B4 B3 I3 121.5(6) . . ?
B4 B3 B2 107.9(6) . . ?
B4 B3 B8 109.1(6) . . ?
B8 B3 I3 122.8(6) . . ?
B8 B3 B2 59.8(5) . . ?
B9 B3 I3 123.1(5) . . ?
B9 B3 B2 109.2(6) . . ?
B9 B3 B4 60.8(5) . . ?
B9 B3 B8 61.2(5) . . ?
C1 B4 I4 120.5(5) . . ?
C1 B4 B3 59.2(5) . . ?
C1 B4 B5 58.6(4) . . ?
C1 B4 B9 104.8(6) . . ?
C1 B4 B10 104.8(6) . . ?
B3 B4 I4 118.8(6) . . ?
B3 B4 B5 108.1(6) . . ?
B3 B4 B9 59.3(5) . . ?
B3 B4 B10 107.8(6) . . ?
B5 B4 I4 121.6(6) . . ?
B5 B4 B9 108.0(6) . . ?
B5 B4 B10 59.8(5) . . ?
B9 B4 I4 124.7(5) . . ?
B10 B4 I4 126.5(6) . . ?
B10 B4 B9 60.4(5) . . ?
C1 B5 I5 119.1(5) . . ?
C1 B5 B1 59.5(5) . . ?
C1 B5 B4 58.7(5) . . ?
C1 B5 B6 105.2(6) . . ?
C1 B5 B10 105.2(6) . . ?
B1 B5 I5 119.4(5) . . ?
B4 B5 I5 119.4(5) . . ?
B4 B5 B1 108.7(6) . . ?
B6 B5 I5 126.5(6) . . ?
B6 B5 B1 59.8(5) . . ?
B6 B5 B4 108.2(6) . . ?
B6 B5 B10 60.0(5) . . ?
B10 B5 I5 126.3(5) . . ?
B10 B5 B1 108.3(6) . . ?
B10 B5 B4 60.2(5) . . ?
B1 B6 H6 121.7 . . ?
B1 B6 B7 59.3(5) . . ?
B5 B6 B1 60.6(5) . . ?
B5 B6 H6 121.7 . . ?
B5 B6 B7 107.7(6) . . ?
B5 B6 B10 60.0(5) . . ?
B7 B6 H6 122.2 . . ?
B10 B6 B1 108.9(6) . . ?
B10 B6 H6 120.9 . . ?
B10 B6 B7 108.5(7) . . ?
B11 B6 B1 107.1(7) . . ?
B11 B6 B5 107.7(6) . . ?
B11 B6 H6 122.3 . . ?
B11 B6 B7 59.3(5) . . ?
B11 B6 B10 60.6(5) . . ?
B1 B7 B2 60.3(5) . . ?
B1 B7 B6 60.3(5) . . ?
B1 B7 H7 121.0 . . ?
B1 B7 B8 109.0(7) . . ?
B2 B7 H7 122.0 . . ?
B6 B7 B2 108.0(6) . . ?
B6 B7 H7 121.5 . . ?
B8 B7 B2 60.1(5) . . ?
B8 B7 B6 108.4(6) . . ?
B8 B7 H7 121.4 . . ?
B11 B7 B1 108.5(6) . . ?
B11 B7 B2 107.5(6) . . ?
B11 B7 B6 60.2(5) . . ?
B11 B7 H7 121.9 . . ?
B11 B7 B8 59.8(5) . . ?
B2 B8 B3 60.4(5) . . ?
B2 B8 H8 121.3 . . ?
B2 B8 B9 107.6(7) . . ?
B3 B8 H8 122.3 . . ?
B3 B8 B9 58.6(5) . . ?
B7 B8 B2 60.7(6) . . ?
B7 B8 B3 108.4(7) . . ?
B7 B8 H8 121.2 . . ?
B7 B8 B9 107.9(6) . . ?
B9 B8 H8 122.3 . . ?
B11 B8 B2 108.0(7) . . ?
B11 B8 B3 106.7(6) . . ?
B11 B8 B7 59.8(5) . . ?
B11 B8 H8 122.3 . . ?
B11 B8 B9 59.9(5) . . ?
B3 B9 B4 59.9(5) . . ?
B3 B9 B8 60.1(5) . . ?
B3 B9 H9 121.9 . . ?
B3 B9 B10 107.8(6) . . ?
B3 B9 B11 106.9(6) . . ?
B4 B9 B8 107.5(6) . . ?
B4 B9 H9 122.0 . . ?
B4 B9 B10 59.8(5) . . ?
B8 B9 H9 122.3 . . ?
B10 B9 B8 107.3(6) . . ?
B10 B9 H9 121.8 . . ?
B11 B9 B4 107.3(6) . . ?
B11 B9 B8 58.7(5) . . ?
B11 B9 H9 122.5 . . ?
B11 B9 B10 60.2(5) . . ?
B4 B10 B9 59.8(5) . . ?
B4 B10 H10 122.0 . . ?
B4 B10 B11 106.8(6) . . ?
B5 B10 B4 60.0(5) . . ?
B5 B10 B9 107.8(6) . . ?
B5 B10 H10 122.0 . . ?
B5 B10 B11 106.8(6) . . ?
B6 B10 B4 108.0(6) . . ?
B6 B10 B5 59.9(5) . . ?
B6 B10 B9 107.9(6) . . ?
B6 B10 H10 121.6 . . ?
B6 B10 B11 59.6(5) . . ?
B9 B10 H10 121.8 . . ?
B11 B10 B9 59.5(5) . . ?
B11 B10 H10 122.8 . . ?
B6 B11 I6 120.6(6) . . ?
B6 B11 B9 108.8(6) . . ?
B6 B11 B10 59.8(5) . . ?
B7 B11 I6 119.2(5) . . ?
B7 B11 B6 60.5(5) . . ?
B7 B11 B8 60.4(6) . . ?
B7 B11 B9 109.7(7) . . ?
B7 B11 B10 108.7(6) . . ?
B8 B11 I6 120.2(6) . . ?
B8 B11 B6 109.2(7) . . ?
B8 B11 B9 61.4(5) . . ?
B8 B11 B10 109.6(6) . . ?
B9 B11 I6 122.3(5) . . ?
B9 B11 B10 60.4(5) . . ?
B10 B11 I6 122.6(6) . . ?
C2 N1 C4 112.0(13) . . ?
C2 N1 C6 106.8(11) . . ?
C2 N1 C8 112.8(14) . . ?
C6 N1 C4 112.3(14) . . ?
C8 N1 C4 105.0(11) . . ?
C8 N1 C6 108.1(12) . . ?
N1 C2 H2A 108.4 . . ?
N1 C2 H2B 108.4 . . ?
N1 C2 C3 115.6(16) . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 N1 113.3(14) . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 108.2 . . ?
N1 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 N1 116.3(14) . . ?
C7 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 N1 114.6(13) . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2A N1A C4A 111.0(14) . . ?
C2A N1A C6A 107.2(12) . . ?
C2A N1A C8A 112.7(16) . . ?
C6A N1A C4A 112.2(15) . . ?
C8A N1A C4A 105.1(12) . . ?
C8A N1A C6A 108.8(14) . . ?
N1A C2A H2AA 108.2 . . ?
N1A C2A H2AB 108.2 . . ?
N1A C2A C3A 116.2(15) . . ?
H2AA C2A H2AB 107.4 . . ?
C3A C2A H2AA 108.2 . . ?
C3A C2A H2AB 108.2 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N1A C4A H4AA 108.9 . . ?
N1A C4A H4AB 108.9 . . ?
H4AA C4A H4AB 107.7 . . ?
C5A C4A N1A 113.4(18) . . ?
C5A C4A H4AA 108.9 . . ?
C5A C4A H4AB 108.9 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
N1A C6A H6AA 108.3 . . ?
N1A C6A H6AB 108.3 . . ?
H6AA C6A H6AB 107.4 . . ?
C7A C6A N1A 116.0(15) . . ?
C7A C6A H6AA 108.3 . . ?
C7A C6A H6AB 108.3 . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N1A C8A H8AA 108.5 . . ?
N1A C8A H8AB 108.5 . . ?
H8AA C8A H8AB 107.5 . . ?
C9A C8A N1A 115.0(17) . . ?
C9A C8A H8AA 108.5 . . ?
C9A C8A H8AB 108.5 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 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
I1 B1 B2 I2 2.4(10) . . . . ?
I1 B1 B2 C1 111.7(7) . . . . ?
I1 B1 B2 B3 146.1(6) . . . . ?
I1 B1 B2 B7 -115.0(7) . . . . ?
I1 B1 B2 B8 -150.7(6) . . . . ?
I1 B1 B5 I5 -4.2(8) . . . . ?
I1 B1 B5 C1 -112.7(6) . . . . ?
I1 B1 B5 B4 -146.0(6) . . . . ?
I1 B1 B5 B6 113.3(7) . . . . ?
I1 B1 B5 B10 150.1(6) . . . . ?
I1 B1 B6 B5 -107.9(7) . . . . ?
I1 B1 B6 B7 114.4(7) . . . . ?
I1 B1 B6 B10 -144.9(6) . . . . ?
I1 B1 B6 B11 151.0(6) . . . . ?
I1 B1 B7 B2 110.7(7) . . . . ?
I1 B1 B7 B6 -111.9(7) . . . . ?
I1 B1 B7 B8 147.2(6) . . . . ?
I1 B1 B7 B11 -149.2(6) . . . . ?
I2 B2 B3 I3 -3.6(9) . . . . ?
I2 B2 B3 C1 109.2(7) . . . . ?
I2 B2 B3 B4 141.5(6) . . . . ?
I2 B2 B3 B8 -116.4(7) . . . . ?
I2 B2 B3 B9 -154.0(6) . . . . ?
I2 B2 B7 B1 -106.8(8) . . . . ?
I2 B2 B7 B6 -145.0(6) . . . . ?
I2 B2 B7 B8 113.7(8) . . . . ?
I2 B2 B7 B11 151.4(6) . . . . ?
I2 B2 B8 B3 107.0(8) . . . . ?
I2 B2 B8 B7 -115.8(8) . . . . ?
I2 B2 B8 B9 143.1(6) . . . . ?
I2 B2 B8 B11 -153.7(6) . . . . ?
I3 B3 B4 I4 2.3(9) . . . . ?
I3 B3 B4 C1 112.6(7) . . . . ?
I3 B3 B4 B5 146.3(6) . . . . ?
I3 B3 B4 B9 -113.1(7) . . . . ?
I3 B3 B4 B10 -150.6(6) . . . . ?
I3 B3 B8 B2 -108.3(7) . . . . ?
I3 B3 B8 B7 -146.9(6) . . . . ?
I3 B3 B8 B9 112.9(7) . . . . ?
I3 B3 B8 B11 150.1(6) . . . . ?
I3 B3 B9 B4 110.4(7) . . . . ?
I3 B3 B9 B8 -112.3(7) . . . . ?
I3 B3 B9 B10 147.6(6) . . . . ?
I3 B3 B9 B11 -149.0(6) . . . . ?
I4 B4 B5 I5 0.7(9) . . . . ?
I4 B4 B5 C1 108.8(7) . . . . ?
I4 B4 B5 B1 142.5(6) . . . . ?
I4 B4 B5 B6 -154.1(6) . . . . ?
I4 B4 B5 B10 -116.7(7) . . . . ?
I4 B4 B9 B3 -105.8(7) . . . . ?
I4 B4 B9 B8 -143.8(6) . . . . ?
I4 B4 B9 B10 116.0(7) . . . . ?
I4 B4 B9 B11 154.3(6) . . . . ?
I4 B4 B10 B5 108.9(7) . . . . ?
I4 B4 B10 B6 146.2(6) . . . . ?
I4 B4 B10 B9 -113.2(7) . . . . ?
I4 B4 B10 B11 -151.1(6) . . . . ?
I5 B5 B6 B1 106.1(7) . . . . ?
I5 B5 B6 B7 143.5(6) . . . . ?
I5 B5 B6 B10 -115.0(7) . . . . ?
I5 B5 B6 B11 -153.9(6) . . . . ?
I5 B5 B10 B4 -106.3(7) . . . . ?
I5 B5 B10 B6 115.4(7) . . . . ?
I5 B5 B10 B9 -143.7(6) . . . . ?
I5 B5 B10 B11 153.7(6) . . . . ?
C1 B1 B2 I2 -109.3(7) . . . . ?
C1 B1 B2 B3 34.5(6) . . . . ?
C1 B1 B2 B7 133.3(6) . . . . ?
C1 B1 B2 B8 97.6(7) . . . . ?
C1 B1 B5 I5 108.4(6) . . . . ?
C1 B1 B5 B4 -33.4(6) . . . . ?
C1 B1 B5 B6 -134.0(6) . . . . ?
C1 B1 B5 B10 -97.2(7) . . . . ?
C1 B1 B6 B5 38.9(6) . . . . ?
C1 B1 B6 B7 -98.8(7) . . . . ?
C1 B1 B6 B10 1.9(8) . . . . ?
C1 B1 B6 B11 -62.2(8) . . . . ?
C1 B1 B7 B2 -39.5(6) . . . . ?
C1 B1 B7 B6 97.9(6) . . . . ?
C1 B1 B7 B8 -2.9(8) . . . . ?
C1 B1 B7 B11 60.6(8) . . . . ?
C1 B2 B3 I3 -112.8(7) . . . . ?
C1 B2 B3 B4 32.3(6) . . . . ?
C1 B2 B3 B8 134.5(6) . . . . ?
C1 B2 B3 B9 96.8(7) . . . . ?
C1 B2 B7 B1 40.5(6) . . . . ?
C1 B2 B7 B6 2.2(8) . . . . ?
C1 B2 B7 B8 -99.1(7) . . . . ?
C1 B2 B7 B11 -61.3(8) . . . . ?
C1 B2 B8 B3 -39.2(6) . . . . ?
C1 B2 B8 B7 98.0(7) . . . . ?
C1 B2 B8 B9 -3.1(8) . . . . ?
C1 B2 B8 B11 60.1(8) . . . . ?
C1 B3 B4 I4 -110.3(6) . . . . ?
C1 B3 B4 B5 33.7(6) . . . . ?
C1 B3 B4 B9 134.4(6) . . . . ?
C1 B3 B4 B10 96.9(6) . . . . ?
C1 B3 B8 B2 38.6(6) . . . . ?
C1 B3 B8 B7 0.0(8) . . . . ?
C1 B3 B8 B9 -100.2(6) . . . . ?
C1 B3 B8 B11 -63.0(8) . . . . ?
C1 B3 B9 B4 -39.4(6) . . . . ?
C1 B3 B9 B8 97.9(7) . . . . ?
C1 B3 B9 B10 -2.2(8) . . . . ?
C1 B3 B9 B11 61.1(8) . . . . ?
C1 B4 B5 I5 -108.1(6) . . . . ?
C1 B4 B5 B1 33.7(6) . . . . ?
C1 B4 B5 B6 97.1(7) . . . . ?
C1 B4 B5 B10 134.5(6) . . . . ?
C1 B4 B9 B3 39.5(6) . . . . ?
C1 B4 B9 B8 1.4(8) . . . . ?
C1 B4 B9 B10 -98.8(6) . . . . ?
C1 B4 B9 B11 -60.5(7) . . . . ?
C1 B4 B10 B5 -39.1(6) . . . . ?
C1 B4 B10 B6 -1.8(8) . . . . ?
C1 B4 B10 B9 98.9(7) . . . . ?
C1 B4 B10 B11 61.0(8) . . . . ?
C1 B5 B6 B1 -40.0(6) . . . . ?
C1 B5 B6 B7 -2.5(8) . . . . ?
C1 B5 B6 B10 99.0(6) . . . . ?
C1 B5 B6 B11 60.0(7) . . . . ?
C1 B5 B10 B4 39.2(6) . . . . ?
C1 B5 B10 B6 -99.1(6) . . . . ?
C1 B5 B10 B9 1.8(8) . . . . ?
C1 B5 B10 B11 -60.8(7) . . . . ?
B1 C1 B2 I2 110.1(7) . . . . ?
B1 C1 B2 B3 -141.1(6) . . . . ?
B1 C1 B2 B7 -40.0(6) . . . . ?
B1 C1 B2 B8 -101.4(7) . . . . ?
B1 C1 B3 I3 144.7(6) . . . . ?
B1 C1 B3 B2 37.5(6) . . . . ?
B1 C1 B3 B4 -106.0(7) . . . . ?
B1 C1 B3 B8 -2.0(8) . . . . ?
B1 C1 B3 B9 -65.6(8) . . . . ?
B1 C1 B4 I4 -147.1(6) . . . . ?
B1 C1 B4 B3 105.4(7) . . . . ?
B1 C1 B4 B5 -36.4(6) . . . . ?
B1 C1 B4 B9 65.9(8) . . . . ?
B1 C1 B4 B10 3.2(9) . . . . ?
B1 C1 B5 I5 -109.0(6) . . . . ?
B1 C1 B5 B4 142.5(6) . . . . ?
B1 C1 B5 B6 40.1(6) . . . . ?
B1 C1 B5 B10 102.5(6) . . . . ?
B1 B2 B3 I3 -147.7(6) . . . . ?
B1 B2 B3 C1 -34.9(6) . . . . ?
B1 B2 B3 B4 -2.5(9) . . . . ?
B1 B2 B3 B8 99.6(7) . . . . ?
B1 B2 B3 B9 61.9(8) . . . . ?
B1 B2 B7 B6 -38.2(6) . . . . ?
B1 B2 B7 B8 -139.5(7) . . . . ?
B1 B2 B7 B11 -101.8(7) . . . . ?
B1 B2 B8 B3 -101.7(7) . . . . ?
B1 B2 B8 B7 35.6(6) . . . . ?
B1 B2 B8 B9 -65.5(8) . . . . ?
B1 B2 B8 B11 -2.3(9) . . . . ?
B1 B5 B6 B7 37.4(6) . . . . ?
B1 B5 B6 B10 138.9(7) . . . . ?
B1 B5 B6 B11 100.0(7) . . . . ?
B1 B5 B10 B4 101.5(7) . . . . ?
B1 B5 B10 B6 -36.7(6) . . . . ?
B1 B5 B10 B9 64.1(8) . . . . ?
B1 B5 B10 B11 1.5(8) . . . . ?
B1 B6 B7 B2 38.2(6) . . . . ?
B1 B6 B7 B8 101.8(7) . . . . ?
B1 B6 B7 B11 138.5(7) . . . . ?
B1 B6 B10 B4 -0.1(9) . . . . ?
B1 B6 B10 B5 37.2(6) . . . . ?
B1 B6 B10 B9 -63.3(8) . . . . ?
B1 B6 B10 B11 -99.4(7) . . . . ?
B1 B6 B11 I6 -145.1(6) . . . . ?
B1 B6 B11 B7 -36.6(6) . . . . ?
B1 B6 B11 B8 0.5(8) . . . . ?
B1 B6 B11 B9 65.9(8) . . . . ?
B1 B6 B11 B10 102.5(7) . . . . ?
B1 B7 B8 B2 -36.6(6) . . . . ?
B1 B7 B8 B3 1.9(9) . . . . ?
B1 B7 B8 B9 63.9(8) . . . . ?
B1 B7 B8 B11 100.9(7) . . . . ?
B1 B7 B11 I6 148.2(6) . . . . ?
B1 B7 B11 B6 37.4(6) . . . . ?
B1 B7 B11 B8 -101.6(7) . . . . ?
B1 B7 B11 B9 -63.5(8) . . . . ?
B1 B7 B11 B10 0.8(9) . . . . ?
B2 C1 B1 I1 -109.8(7) . . . . ?
B2 C1 B1 B5 143.1(6) . . . . ?
B2 C1 B1 B6 103.4(7) . . . . ?
B2 C1 B1 B7 41.0(6) . . . . ?
B2 C1 B3 I3 107.1(7) . . . . ?
B2 C1 B3 B4 -143.5(7) . . . . ?
B2 C1 B3 B8 -39.5(6) . . . . ?
B2 C1 B3 B9 -103.1(7) . . . . ?
B2 C1 B4 I4 143.4(6) . . . . ?
B2 C1 B4 B3 35.9(6) . . . . ?
B2 C1 B4 B5 -105.9(7) . . . . ?
B2 C1 B4 B9 -3.6(8) . . . . ?
B2 C1 B4 B10 -66.3(8) . . . . ?
B2 C1 B5 I5 -144.8(6) . . . . ?
B2 C1 B5 B1 -35.8(6) . . . . ?
B2 C1 B5 B4 106.6(7) . . . . ?
B2 C1 B5 B6 4.3(8) . . . . ?
B2 C1 B5 B10 66.7(8) . . . . ?
B2 B1 B5 I5 140.5(6) . . . . ?
B2 B1 B5 C1 32.1(6) . . . . ?
B2 B1 B5 B4 -1.3(8) . . . . ?
B2 B1 B5 B6 -101.9(7) . . . . ?
B2 B1 B5 B10 -65.1(8) . . . . ?
B2 B1 B6 B5 99.1(7) . . . . ?
B2 B1 B6 B7 -38.6(6) . . . . ?
B2 B1 B6 B10 62.1(8) . . . . ?
B2 B1 B6 B11 -2.0(8) . . . . ?
B2 B1 B7 B6 137.4(7) . . . . ?
B2 B1 B7 B8 36.5(6) . . . . ?
B2 B1 B7 B11 100.0(7) . . . . ?
B2 B3 B4 I4 -142.3(6) . . . . ?
B2 B3 B4 C1 -32.0(6) . . . . ?
B2 B3 B4 B5 1.7(8) . . . . ?
B2 B3 B4 B9 102.4(7) . . . . ?
B2 B3 B4 B10 64.9(8) . . . . ?
B2 B3 B8 B7 -38.6(6) . . . . ?
B2 B3 B8 B9 -138.8(7) . . . . ?
B2 B3 B8 B11 -101.6(7) . . . . ?
B2 B3 B9 B4 -100.3(7) . . . . ?
B2 B3 B9 B8 37.0(6) . . . . ?
B2 B3 B9 B10 -63.1(8) . . . . ?
B2 B3 B9 B11 0.2(8) . . . . ?
B2 B7 B8 B3 38.5(6) . . . . ?
B2 B7 B8 B9 100.5(7) . . . . ?
B2 B7 B8 B11 137.5(7) . . . . ?
B2 B7 B11 I6 -148.1(6) . . . . ?
B2 B7 B11 B6 101.1(7) . . . . ?
B2 B7 B11 B8 -37.9(6) . . . . ?
B2 B7 B11 B9 0.2(9) . . . . ?
B2 B7 B11 B10 64.5(8) . . . . ?
B2 B8 B9 B3 -36.9(6) . . . . ?
B2 B8 B9 B4 1.1(8) . . . . ?
B2 B8 B9 B10 64.0(8) . . . . ?
B2 B8 B9 B11 101.0(7) . . . . ?
B2 B8 B11 I6 146.9(6) . . . . ?
B2 B8 B11 B6 1.1(9) . . . . ?
B2 B8 B11 B7 38.3(6) . . . . ?
B2 B8 B11 B9 -100.3(7) . . . . ?
B2 B8 B11 B10 -62.6(8) . . . . ?
B3 C1 B1 I1 -147.7(6) . . . . ?
B3 C1 B1 B2 -37.9(6) . . . . ?
B3 C1 B1 B5 105.2(7) . . . . ?
B3 C1 B1 B6 65.5(8) . . . . ?
B3 C1 B1 B7 3.1(8) . . . . ?
B3 C1 B2 I2 -108.8(7) . . . . ?
B3 C1 B2 B1 141.1(6) . . . . ?
B3 C1 B2 B7 101.1(7) . . . . ?
B3 C1 B2 B8 39.7(6) . . . . ?
B3 C1 B4 I4 107.5(7) . . . . ?
B3 C1 B4 B5 -141.8(6) . . . . ?
B3 C1 B4 B9 -39.5(6) . . . . ?
B3 C1 B4 B10 -102.2(7) . . . . ?
B3 C1 B5 I5 145.1(6) . . . . ?
B3 C1 B5 B1 -105.9(7) . . . . ?
B3 C1 B5 B4 36.5(6) . . . . ?
B3 C1 B5 B6 -65.8(8) . . . . ?
B3 C1 B5 B10 -3.4(8) . . . . ?
B3 B2 B7 B1 101.7(7) . . . . ?
B3 B2 B7 B6 63.5(8) . . . . ?
B3 B2 B7 B8 -37.8(6) . . . . ?
B3 B2 B7 B11 0.0(9) . . . . ?
B3 B2 B8 B7 137.2(7) . . . . ?
B3 B2 B8 B9 36.1(6) . . . . ?
B3 B2 B8 B11 99.3(7) . . . . ?
B3 B4 B5 I5 -142.1(6) . . . . ?
B3 B4 B5 C1 -34.0(6) . . . . ?
B3 B4 B5 B1 -0.3(8) . . . . ?
B3 B4 B5 B6 63.1(8) . . . . ?
B3 B4 B5 B10 100.5(7) . . . . ?
B3 B4 B9 B8 -38.1(6) . . . . ?
B3 B4 B9 B10 -138.2(6) . . . . ?
B3 B4 B9 B11 -99.9(7) . . . . ?
B3 B4 B10 B5 -100.9(7) . . . . ?
B3 B4 B10 B6 -63.7(8) . . . . ?
B3 B4 B10 B9 37.0(6) . . . . ?
B3 B4 B10 B11 -0.9(8) . . . . ?
B3 B8 B9 B4 38.0(6) . . . . ?
B3 B8 B9 B10 100.9(6) . . . . ?
B3 B8 B9 B11 137.9(7) . . . . ?
B3 B8 B11 I6 -149.5(5) . . . . ?
B3 B8 B11 B6 64.7(8) . . . . ?
B3 B8 B11 B7 101.9(7) . . . . ?
B3 B8 B11 B9 -36.7(6) . . . . ?
B3 B8 B11 B10 1.0(9) . . . . ?
B3 B9 B10 B4 -37.2(6) . . . . ?
B3 B9 B10 B5 0.3(8) . . . . ?
B3 B9 B10 B6 63.6(8) . . . . ?
B3 B9 B10 B11 99.7(7) . . . . ?
B3 B9 B11 I6 146.9(6) . . . . ?
B3 B9 B11 B6 -64.7(8) . . . . ?
B3 B9 B11 B7 -0.2(9) . . . . ?
B3 B9 B11 B8 37.4(6) . . . . ?
B3 B9 B11 B10 -101.1(7) . . . . ?
B4 C1 B1 I1 143.6(6) . . . . ?
B4 C1 B1 B2 -106.6(7) . . . . ?
B4 C1 B1 B5 36.5(6) . . . . ?
B4 C1 B1 B6 -3.2(9) . . . . ?
B4 C1 B1 B7 -65.6(8) . . . . ?
B4 C1 B2 I2 -144.2(6) . . . . ?
B4 C1 B2 B1 105.7(7) . . . . ?
B4 C1 B2 B3 -35.4(6) . . . . ?
B4 C1 B2 B7 65.7(8) . . . . ?
B4 C1 B2 B8 4.3(9) . . . . ?
B4 C1 B3 I3 -109.4(7) . . . . ?
B4 C1 B3 B2 143.5(7) . . . . ?
B4 C1 B3 B8 104.0(7) . . . . ?
B4 C1 B3 B9 40.4(6) . . . . ?
B4 C1 B5 I5 108.6(6) . . . . ?
B4 C1 B5 B1 -142.5(6) . . . . ?
B4 C1 B5 B6 -102.3(6) . . . . ?
B4 C1 B5 B10 -39.9(6) . . . . ?
B4 B3 B8 B2 100.1(7) . . . . ?
B4 B3 B8 B7 61.4(8) . . . . ?
B4 B3 B8 B9 -38.8(6) . . . . ?
B4 B3 B8 B11 -1.5(8) . . . . ?
B4 B3 B9 B8 137.3(6) . . . . ?
B4 B3 B9 B10 37.2(6) . . . . ?
B4 B3 B9 B11 100.5(7) . . . . ?
B4 B5 B6 B1 -101.5(7) . . . . ?
B4 B5 B6 B7 -64.1(8) . . . . ?
B4 B5 B6 B10 37.5(6) . . . . ?
B4 B5 B6 B11 -1.5(8) . . . . ?
B4 B5 B10 B6 -138.3(7) . . . . ?
B4 B5 B10 B9 -37.4(6) . . . . ?
B4 B5 B10 B11 -100.0(7) . . . . ?
B4 B9 B10 B5 37.5(6) . . . . ?
B4 B9 B10 B6 100.8(6) . . . . ?
B4 B9 B10 B11 136.9(6) . . . . ?
B4 B9 B11 I6 -150.1(6) . . . . ?
B4 B9 B11 B6 -1.8(8) . . . . ?
B4 B9 B11 B7 62.7(8) . . . . ?
B4 B9 B11 B8 100.4(7) . . . . ?
B4 B9 B11 B10 -38.2(6) . . . . ?
B4 B10 B11 I6 149.5(5) . . . . ?
B4 B10 B11 B6 -101.4(7) . . . . ?
B4 B10 B11 B7 -64.4(8) . . . . ?
B4 B10 B11 B8 0.0(8) . . . . ?
B4 B10 B11 B9 38.0(6) . . . . ?
B5 C1 B1 I1 107.1(7) . . . . ?
B5 C1 B1 B2 -143.1(6) . . . . ?
B5 C1 B1 B6 -39.7(6) . . . . ?
B5 C1 B1 B7 -102.1(6) . . . . ?
B5 C1 B2 I2 145.9(6) . . . . ?
B5 C1 B2 B1 35.9(6) . . . . ?
B5 C1 B2 B3 -105.2(7) . . . . ?
B5 C1 B2 B7 -4.1(8) . . . . ?
B5 C1 B2 B8 -65.5(8) . . . . ?
B5 C1 B3 I3 -146.2(6) . . . . ?
B5 C1 B3 B2 106.7(7) . . . . ?
B5 C1 B3 B4 -36.8(6) . . . . ?
B5 C1 B3 B8 67.2(8) . . . . ?
B5 C1 B3 B9 3.6(8) . . . . ?
B5 C1 B4 I4 -110.7(7) . . . . ?
B5 C1 B4 B3 141.8(6) . . . . ?
B5 C1 B4 B9 102.3(6) . . . . ?
B5 C1 B4 B10 39.6(6) . . . . ?
B5 B1 B2 I2 -141.4(6) . . . . ?
B5 B1 B2 C1 -32.1(6) . . . . ?
B5 B1 B2 B3 2.3(9) . . . . ?
B5 B1 B2 B7 101.2(6) . . . . ?
B5 B1 B2 B8 65.5(8) . . . . ?
B5 B1 B6 B7 -137.7(7) . . . . ?
B5 B1 B6 B10 -37.0(6) . . . . ?
B5 B1 B6 B11 -101.1(7) . . . . ?
B5 B1 B7 B2 -99.9(7) . . . . ?
B5 B1 B7 B6 37.5(6) . . . . ?
B5 B1 B7 B8 -63.4(8) . . . . ?
B5 B1 B7 B11 0.2(9) . . . . ?
B5 B4 B9 B3 100.8(7) . . . . ?
B5 B4 B9 B8 62.7(8) . . . . ?
B5 B4 B9 B10 -37.5(6) . . . . ?
B5 B4 B9 B11 0.9(8) . . . . ?
B5 B4 B10 B6 37.3(6) . . . . ?
B5 B4 B10 B9 138.0(6) . . . . ?
B5 B4 B10 B11 100.1(6) . . . . ?
B5 B6 B7 B1 -38.0(6) . . . . ?
B5 B6 B7 B2 0.2(8) . . . . ?
B5 B6 B7 B8 63.8(8) . . . . ?
B5 B6 B7 B11 100.4(7) . . . . ?
B5 B6 B10 B4 -37.3(6) . . . . ?
B5 B6 B10 B9 -100.5(6) . . . . ?
B5 B6 B10 B11 -136.6(7) . . . . ?
B5 B6 B11 I6 151.0(5) . . . . ?
B5 B6 B11 B7 -100.5(7) . . . . ?
B5 B6 B11 B8 -63.3(8) . . . . ?
B5 B6 B11 B9 2.0(9) . . . . ?
B5 B6 B11 B10 38.7(6) . . . . ?
B5 B10 B11 I6 -147.5(6) . . . . ?
B5 B10 B11 B6 -38.4(6) . . . . ?
B5 B10 B11 B7 -1.4(9) . . . . ?
B5 B10 B11 B8 63.0(8) . . . . ?
B5 B10 B11 B9 101.1(6) . . . . ?
B6 B1 B2 I2 155.8(6) . . . . ?
B6 B1 B2 C1 -95.0(7) . . . . ?
B6 B1 B2 B3 -60.5(8) . . . . ?
B6 B1 B2 B7 38.4(6) . . . . ?
B6 B1 B2 B8 2.7(9) . . . . ?
B6 B1 B5 I5 -117.6(7) . . . . ?
B6 B1 B5 C1 134.0(6) . . . . ?
B6 B1 B5 B4 100.7(7) . . . . ?
B6 B1 B5 B10 36.8(6) . . . . ?
B6 B1 B7 B2 -137.4(7) . . . . ?
B6 B1 B7 B8 -100.9(7) . . . . ?
B6 B1 B7 B11 -37.4(6) . . . . ?
B6 B5 B10 B4 138.3(7) . . . . ?
B6 B5 B10 B9 100.8(7) . . . . ?
B6 B5 B10 B11 38.2(6) . . . . ?
B6 B7 B8 B2 -100.7(7) . . . . ?
B6 B7 B8 B3 -62.2(8) . . . . ?
B6 B7 B8 B9 -0.1(9) . . . . ?
B6 B7 B8 B11 36.8(6) . . . . ?
B6 B7 B11 I6 110.7(7) . . . . ?
B6 B7 B11 B8 -139.0(7) . . . . ?
B6 B7 B11 B9 -101.0(7) . . . . ?
B6 B7 B11 B10 -36.6(6) . . . . ?
B6 B10 B11 I6 -109.1(7) . . . . ?
B6 B10 B11 B7 37.0(6) . . . . ?
B6 B10 B11 B8 101.4(7) . . . . ?
B6 B10 B11 B9 139.5(6) . . . . ?
B7 B1 B2 I2 117.4(7) . . . . ?
B7 B1 B2 C1 -133.3(6) . . . . ?
B7 B1 B2 B3 -98.8(7) . . . . ?
B7 B1 B2 B8 -35.7(6) . . . . ?
B7 B1 B5 I5 -155.4(6) . . . . ?
B7 B1 B5 C1 96.1(7) . . . . ?
B7 B1 B5 B4 62.8(8) . . . . ?
B7 B1 B5 B6 -37.9(6) . . . . ?
B7 B1 B5 B10 -1.1(8) . . . . ?
B7 B1 B6 B5 137.7(7) . . . . ?
B7 B1 B6 B10 100.7(7) . . . . ?
B7 B1 B6 B11 36.6(6) . . . . ?
B7 B2 B3 I3 150.3(6) . . . . ?
B7 B2 B3 C1 -96.9(7) . . . . ?
B7 B2 B3 B4 -64.6(8) . . . . ?
B7 B2 B3 B8 37.5(6) . . . . ?
B7 B2 B3 B9 -0.1(9) . . . . ?
B7 B2 B8 B3 -137.2(7) . . . . ?
B7 B2 B8 B9 -101.1(7) . . . . ?
B7 B2 B8 B11 -37.9(6) . . . . ?
B7 B6 B10 B4 62.9(8) . . . . ?
B7 B6 B10 B5 100.2(7) . . . . ?
B7 B6 B10 B9 -0.3(8) . . . . ?
B7 B6 B10 B11 -36.4(6) . . . . ?
B7 B6 B11 I6 -108.5(7) . . . . ?
B7 B6 B11 B8 37.1(6) . . . . ?
B7 B6 B11 B9 102.5(7) . . . . ?
B7 B6 B11 B10 139.1(7) . . . . ?
B7 B8 B9 B3 -101.0(7) . . . . ?
B7 B8 B9 B4 -63.0(8) . . . . ?
B7 B8 B9 B10 -0.1(8) . . . . ?
B7 B8 B9 B11 36.9(6) . . . . ?
B7 B8 B11 I6 108.6(6) . . . . ?
B7 B8 B11 B6 -37.2(6) . . . . ?
B7 B8 B11 B9 -138.6(7) . . . . ?
B7 B8 B11 B10 -100.9(7) . . . . ?
B8 B2 B3 I3 112.7(7) . . . . ?
B8 B2 B3 C1 -134.5(6) . . . . ?
B8 B2 B3 B4 -102.1(7) . . . . ?
B8 B2 B3 B9 -37.7(6) . . . . ?
B8 B2 B7 B1 139.5(7) . . . . ?
B8 B2 B7 B6 101.3(7) . . . . ?
B8 B2 B7 B11 37.8(6) . . . . ?
B8 B3 B4 I4 154.4(6) . . . . ?
B8 B3 B4 C1 -95.4(7) . . . . ?
B8 B3 B4 B5 -61.7(8) . . . . ?
B8 B3 B4 B9 39.0(6) . . . . ?
B8 B3 B4 B10 1.5(8) . . . . ?
B8 B3 B9 B4 -137.3(6) . . . . ?
B8 B3 B9 B10 -100.1(7) . . . . ?
B8 B3 B9 B11 -36.8(6) . . . . ?
B8 B7 B11 I6 -110.2(7) . . . . ?
B8 B7 B11 B6 139.0(7) . . . . ?
B8 B7 B11 B9 38.1(6) . . . . ?
B8 B7 B11 B10 102.4(7) . . . . ?
B8 B9 B10 B4 -100.6(6) . . . . ?
B8 B9 B10 B5 -63.1(7) . . . . ?
B8 B9 B10 B6 0.2(8) . . . . ?
B8 B9 B10 B11 36.3(6) . . . . ?
B8 B9 B11 I6 109.5(7) . . . . ?
B8 B9 B11 B6 -102.2(7) . . . . ?
B8 B9 B11 B7 -37.7(6) . . . . ?
B8 B9 B11 B10 -138.5(6) . . . . ?
B9 B3 B4 I4 115.4(6) . . . . ?
B9 B3 B4 C1 -134.4(6) . . . . ?
B9 B3 B4 B5 -100.6(7) . . . . ?
B9 B3 B4 B10 -37.5(6) . . . . ?
B9 B3 B8 B2 138.8(7) . . . . ?
B9 B3 B8 B7 100.2(7) . . . . ?
B9 B3 B8 B11 37.3(6) . . . . ?
B9 B4 B5 I5 155.1(5) . . . . ?
B9 B4 B5 C1 -96.7(7) . . . . ?
B9 B4 B5 B1 -63.0(8) . . . . ?
B9 B4 B5 B6 0.4(8) . . . . ?
B9 B4 B5 B10 37.8(6) . . . . ?
B9 B4 B10 B5 -138.0(6) . . . . ?
B9 B4 B10 B6 -100.7(7) . . . . ?
B9 B4 B10 B11 -37.9(6) . . . . ?
B9 B8 B11 I6 -112.8(6) . . . . ?
B9 B8 B11 B6 101.4(7) . . . . ?
B9 B8 B11 B7 138.6(7) . . . . ?
B9 B8 B11 B10 37.7(6) . . . . ?
B9 B10 B11 I6 111.5(7) . . . . ?
B9 B10 B11 B6 -139.5(6) . . . . ?
B9 B10 B11 B7 -102.5(7) . . . . ?
B9 B10 B11 B8 -38.1(6) . . . . ?
B10 B4 B5 I5 117.4(6) . . . . ?
B10 B4 B5 C1 -134.5(6) . . . . ?
B10 B4 B5 B1 -100.8(7) . . . . ?
B10 B4 B5 B6 -37.4(6) . . . . ?
B10 B4 B9 B3 138.2(6) . . . . ?
B10 B4 B9 B8 100.2(7) . . . . ?
B10 B4 B9 B11 38.3(6) . . . . ?
B10 B5 B6 B1 -138.9(7) . . . . ?
B10 B5 B6 B7 -101.5(7) . . . . ?
B10 B5 B6 B11 -38.9(6) . . . . ?
B10 B6 B7 B1 -101.5(7) . . . . ?
B10 B6 B7 B2 -63.3(8) . . . . ?
B10 B6 B7 B8 0.3(9) . . . . ?
B10 B6 B7 B11 36.9(6) . . . . ?
B10 B6 B11 I6 112.4(7) . . . . ?
B10 B6 B11 B7 -139.1(7) . . . . ?
B10 B6 B11 B8 -102.0(7) . . . . ?
B10 B6 B11 B9 -36.6(6) . . . . ?
B10 B9 B11 I6 -112.0(7) . . . . ?
B10 B9 B11 B6 36.4(6) . . . . ?
B10 B9 B11 B7 100.9(7) . . . . ?
B10 B9 B11 B8 138.5(6) . . . . ?
B11 B6 B7 B1 -138.5(7) . . . . ?
B11 B6 B7 B2 -100.3(7) . . . . ?
B11 B6 B7 B8 -36.7(6) . . . . ?
B11 B6 B10 B4 99.3(7) . . . . ?
B11 B6 B10 B5 136.6(7) . . . . ?
B11 B6 B10 B9 36.1(6) . . . . ?
B11 B7 B8 B2 -137.5(7) . . . . ?
B11 B7 B8 B3 -99.0(7) . . . . ?
B11 B7 B8 B9 -37.0(6) . . . . ?
B11 B8 B9 B3 -137.9(7) . . . . ?
B11 B8 B9 B4 -99.9(7) . . . . ?
B11 B8 B9 B10 -37.0(6) . . . . ?
B11 B9 B10 B4 -136.9(6) . . . . ?
B11 B9 B10 B5 -99.4(7) . . . . ?
B11 B9 B10 B6 -36.1(6) . . . . ?
C2 N1 C4 C5 -60(2) . . . . ?
C2 N1 C6 C7 171.2(19) . . . . ?
C2 N1 C8 C9 52(2) . . . . ?
C4 N1 C2 C3 -65(2) . . . . ?
C4 N1 C6 C7 48(2) . . . . ?
C4 N1 C8 C9 174.0(17) . . . . ?
C6 N1 C2 C3 172(2) . . . . ?
C6 N1 C4 C5 60(2) . . . . ?
C6 N1 C8 C9 -66.0(19) . . . . ?
C8 N1 C2 C3 53(2) . . . . ?
C8 N1 C4 C5 176.9(17) . . . . ?
C8 N1 C6 C7 -67(2) . . . . ?
C2A N1A C4A C5A -59(3) . . . . ?
C2A N1A C6A C7A 178(2) . . . . ?
C2A N1A C8A C9A 62(3) . . . . ?
C4A N1A C2A C3A -56(2) . . . . ?
C4A N1A C6A C7A 56(2) . . . . ?
C4A N1A C8A C9A -177(2) . . . . ?
C6A N1A C2A C3A -179(2) . . . . ?
C6A N1A C4A C5A 61(2) . . . . ?
C6A N1A C8A C9A -57(3) . . . . ?
C8A N1A C2A C3A 62(2) . . . . ?
C8A N1A C4A C5A 179(2) . . . . ?
C8A N1A C6A C7A -59(2) . . . . ?

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

data_mo_221102_lch_12_ph_0m
_database_code_depnum_ccdc_archive 'CCDC 2247603'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2023-03-09 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-11-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H11 B11 I5, C8 H20 N'
_chemical_formula_sum            'C15 H31 B11 I5 N'
_chemical_formula_weight         978.82
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8044(5)
_cell_length_b                   11.8241(6)
_cell_length_c                   13.6777(7)
_cell_angle_alpha                100.782(2)
_cell_angle_beta                 98.898(2)
_cell_angle_gamma                94.691(2)
_cell_volume                     1528.85(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.557
_shelx_estimated_absorpt_T_min   0.224
_exptl_absorpt_coefficient_mu    5.093
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1014 before and 0.0520 after correction.
The Ratio of minimum to maximum transmission is 0.6681.
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    2.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            53432
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.124
_diffrn_reflns_theta_min         2.093
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6176
_reflns_number_total             6760
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.406
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6760
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.026
_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)+(0.0205P)²+4.5972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0742
_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:
 C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7A), C5(H5), C4(H4), C6(H6A)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C)
2.d Boron cage BH refined with riding coordinates:
 C1(H1), B10(H10), B6(H6), B9(H9), B7(H7), B8(H8)
;
_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
I5 I 0.12259(3) 0.95212(2) 0.20782(3) 0.05781(9) Uani 1 1 d . . . . .
I1 I 0.48714(4) 0.93533(3) 0.11788(3) 0.06357(10) Uani 1 1 d . . . . .
I4 I 0.15885(4) 0.86671(3) 0.47378(3) 0.06774(10) Uani 1 1 d . . . . .
I2 I 0.74870(3) 0.82410(3) 0.32152(3) 0.07428(12) Uani 1 1 d . . . . .
I3 I 0.54330(4) 0.78735(3) 0.54884(3) 0.07398(12) Uani 1 1 d . . . . .
N1 N -0.1577(3) 0.3329(3) 0.2441(3) 0.0449(7) Uani 1 1 d . . . . .
C1 C 0.4042(4) 0.8507(3) 0.3262(3) 0.0384(8) Uani 1 1 d . . . . .
H1 H 0.437788 0.941316 0.364452 0.046 Uiso 1 1 calc R U . . .
C2 C 0.2636(4) 0.4509(3) 0.1557(3) 0.0411(8) Uani 1 1 d . . . . .
B10 B 0.1830(4) 0.6785(3) 0.2497(3) 0.0365(8) Uani 1 1 d . . . . .
H10 H 0.070638 0.650611 0.235232 0.044 Uiso 1 1 calc R U . . .
B5 B 0.2498(4) 0.8195(3) 0.2415(3) 0.0356(8) Uani 1 1 d . . . . .
B6 B 0.2745(4) 0.6989(3) 0.1509(3) 0.0364(8) Uani 1 1 d . . . . .
H6 H 0.221218 0.684339 0.071907 0.044 Uiso 1 1 calc R U . . .
C3 C 0.3158(4) 0.3601(3) 0.1964(4) 0.0548(11) Uani 1 1 d . . . . .
H3 H 0.370624 0.376216 0.260339 0.066 Uiso 1 1 calc R U . . .
C8 C -0.0012(5) 0.3474(5) 0.2721(4) 0.0599(12) Uani 1 1 d . . . . .
H8A H 0.030674 0.429455 0.293712 0.072 Uiso 1 1 calc R U . . .
H8B H 0.037118 0.318923 0.212107 0.072 Uiso 1 1 calc R U . . .
B9 B 0.2986(5) 0.6321(4) 0.3438(3) 0.0400(9) Uani 1 1 d . . . . .
H9 H 0.261325 0.574039 0.390661 0.048 Uiso 1 1 calc R U . . .
B1 B 0.4133(5) 0.8110(3) 0.2008(3) 0.0384(9) Uani 1 1 d . . . . .
C10 C -0.2139(6) 0.2075(5) 0.2108(5) 0.0703(14) Uani 1 1 d . . . . .
H10A H -0.314447 0.201778 0.194945 0.084 Uiso 1 1 calc R U . . .
H10B H -0.190108 0.168700 0.266566 0.084 Uiso 1 1 calc R U . . .
B7 B 0.4475(4) 0.6645(4) 0.1825(4) 0.0396(9) Uani 1 1 d . . . . .
H7 H 0.506366 0.627582 0.124271 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0566(6) 0.2861(6) 0.3546(4) 0.0770(16) Uani 1 1 d . . . . .
H9A H 0.029940 0.204153 0.332905 0.116 Uiso 1 1 calc R U . . .
H9B H 0.020391 0.313941 0.414828 0.116 Uiso 1 1 calc R U . . .
H9C H 0.156136 0.301244 0.368308 0.116 Uiso 1 1 calc R U . . .
B8 B 0.4624(5) 0.6236(4) 0.3023(4) 0.0412(9) Uani 1 1 d . . . . .
H8 H 0.531448 0.559675 0.322405 0.049 Uiso 1 1 calc R U . . .
B2 B 0.5298(4) 0.7637(4) 0.2933(4) 0.0430(10) Uani 1 1 d . . . . .
B3 B 0.4379(5) 0.7441(4) 0.3928(3) 0.0424(9) Uani 1 1 d . . . . .
C7 C 0.1775(6) 0.4216(4) 0.0616(4) 0.0608(12) Uani 1 1 d . . . . .
H7A H 0.139061 0.479817 0.033069 0.073 Uiso 1 1 calc R U . . .
B11 B 0.3051(4) 0.5813(3) 0.2129(3) 0.0358(8) Uani 1 1 d . . . . .
B4 B 0.2649(5) 0.7780(4) 0.3607(3) 0.0386(9) Uani 1 1 d . . . . .
C12 C -0.1924(5) 0.4005(5) 0.1618(4) 0.0603(12) Uani 1 1 d . . . . .
H12A H -0.156027 0.481099 0.188179 0.072 Uiso 1 1 calc R U . . .
H12B H -0.144748 0.371889 0.106598 0.072 Uiso 1 1 calc R U . . .
C5 C 0.2043(8) 0.2199(4) 0.0508(6) 0.087(2) Uani 1 1 d . . . . .
H5 H 0.185811 0.143451 0.015617 0.105 Uiso 1 1 calc R U . . .
C4 C 0.2872(6) 0.2462(4) 0.1433(6) 0.0754(17) Uani 1 1 d . . . . .
H4 H 0.325178 0.187354 0.171148 0.090 Uiso 1 1 calc R U . . .
C6 C 0.1477(7) 0.3072(5) 0.0094(5) 0.0838(18) Uani 1 1 d . . . . .
H6A H 0.089684 0.289442 -0.053258 0.101 Uiso 1 1 calc R U . . .
C11 C -0.1600(6) 0.1436(5) 0.1185(5) 0.0811(17) Uani 1 1 d . . . . .
H11A H -0.192932 0.174939 0.060496 0.122 Uiso 1 1 calc R U . . .
H11B H -0.193105 0.062614 0.105876 0.122 Uiso 1 1 calc R U . . .
H11C H -0.060234 0.153212 0.131438 0.122 Uiso 1 1 calc R U . . .
C13 C -0.3450(6) 0.3949(6) 0.1200(4) 0.0760(16) Uani 1 1 d . . . . .
H13A H -0.356749 0.436941 0.066260 0.114 Uiso 1 1 calc R U . . .
H13B H -0.392499 0.428608 0.172691 0.114 Uiso 1 1 calc R U . . .
H13C H -0.382893 0.315455 0.094566 0.114 Uiso 1 1 calc R U . . .
C14 C -0.2237(6) 0.3805(5) 0.3360(4) 0.0672(13) Uani 1 1 d . . . . .
H14A H -0.323515 0.374296 0.314628 0.081 Uiso 1 1 calc R U . . .
H14B H -0.205789 0.332149 0.385505 0.081 Uiso 1 1 calc R U . . .
C15 C -0.1724(8) 0.5040(6) 0.3861(5) 0.096(2) Uani 1 1 d . . . . .
H15A H -0.190781 0.553109 0.338165 0.144 Uiso 1 1 calc R U . . .
H15B H -0.074250 0.510807 0.410269 0.144 Uiso 1 1 calc R U . . .
H15C H -0.219541 0.527172 0.441863 0.144 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I5 B5 2.154(4) . ?
I1 B1 2.162(4) . ?
I4 B4 2.154(4) . ?
I2 B2 2.158(4) . ?
I3 B3 2.169(4) . ?
N1 C8 1.511(5) . ?
N1 C10 1.499(6) . ?
N1 C12 1.512(6) . ?
N1 C14 1.536(6) . ?
C1 H1 1.1000 . ?
C1 B5 1.725(5) . ?
C1 B1 1.710(6) . ?
C1 B2 1.726(6) . ?
C1 B3 1.711(6) . ?
C1 B4 1.728(6) . ?
C2 C3 1.396(6) . ?
C2 C7 1.392(6) . ?
C2 B11 1.583(5) . ?
B10 H10 1.1000 . ?
B10 B5 1.770(6) . ?
B10 B6 1.776(6) . ?
B10 B9 1.778(6) . ?
B10 B11 1.790(6) . ?
B10 B4 1.770(6) . ?
B5 B6 1.765(6) . ?
B5 B1 1.780(6) . ?
B5 B4 1.777(6) . ?
B6 H6 1.1000 . ?
B6 B1 1.775(6) . ?
B6 B7 1.783(6) . ?
B6 B11 1.781(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.515(7) . ?
B9 H9 1.1000 . ?
B9 B8 1.789(7) . ?
B9 B3 1.777(6) . ?
B9 B11 1.792(6) . ?
B9 B4 1.764(6) . ?
B1 B7 1.770(6) . ?
B1 B2 1.773(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.535(8) . ?
B7 H7 1.1000 . ?
B7 B8 1.782(7) . ?
B7 B2 1.768(6) . ?
B7 B11 1.789(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
B8 H8 1.1000 . ?
B8 B2 1.765(6) . ?
B8 B3 1.764(6) . ?
B8 B11 1.785(6) . ?
B2 B3 1.783(7) . ?
B3 B4 1.782(6) . ?
C7 H7A 0.9300 . ?
C7 C6 1.391(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.508(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.360(10) . ?
C5 C6 1.382(10) . ?
C4 H4 0.9300 . ?
C6 H6A 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.501(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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
C8 N1 C12 106.4(3) . . ?
C8 N1 C14 110.6(4) . . ?
C10 N1 C8 111.2(4) . . ?
C10 N1 C12 112.1(4) . . ?
C10 N1 C14 106.3(4) . . ?
C12 N1 C14 110.3(3) . . ?
B5 C1 H1 118.5 . . ?
B5 C1 B2 113.6(3) . . ?
B5 C1 B4 61.9(2) . . ?
B1 C1 H1 118.5 . . ?
B1 C1 B5 62.4(2) . . ?
B1 C1 B2 62.1(3) . . ?
B1 C1 B3 113.6(3) . . ?
B1 C1 B4 113.5(3) . . ?
B2 C1 H1 118.3 . . ?
B2 C1 B4 113.8(3) . . ?
B3 C1 H1 118.3 . . ?
B3 C1 B5 113.4(3) . . ?
B3 C1 B2 62.5(3) . . ?
B3 C1 B4 62.4(2) . . ?
B4 C1 H1 118.4 . . ?
C3 C2 B11 121.1(4) . . ?
C7 C2 C3 117.1(4) . . ?
C7 C2 B11 121.8(4) . . ?
B5 B10 H10 121.8 . . ?
B5 B10 B6 59.7(2) . . ?
B5 B10 B9 107.9(3) . . ?
B5 B10 B11 107.8(3) . . ?
B5 B10 B4 60.3(2) . . ?
B6 B10 H10 121.9 . . ?
B6 B10 B9 108.0(3) . . ?
B6 B10 B11 59.9(2) . . ?
B9 B10 H10 121.7 . . ?
B9 B10 B11 60.3(2) . . ?
B11 B10 H10 121.7 . . ?
B4 B10 H10 121.8 . . ?
B4 B10 B6 107.9(3) . . ?
B4 B10 B9 59.6(2) . . ?
B4 B10 B11 108.0(3) . . ?
C1 B5 I5 122.1(2) . . ?
C1 B5 B10 105.3(3) . . ?
C1 B5 B6 104.9(3) . . ?
C1 B5 B1 58.4(2) . . ?
C1 B5 B4 59.1(2) . . ?
B10 B5 I5 124.0(3) . . ?
B10 B5 B1 108.3(3) . . ?
B10 B5 B4 59.9(2) . . ?
B6 B5 I5 124.0(3) . . ?
B6 B5 B10 60.3(2) . . ?
B6 B5 B1 60.1(2) . . ?
B6 B5 B4 108.1(3) . . ?
B1 B5 I5 120.6(2) . . ?
B4 B5 I5 120.9(3) . . ?
B4 B5 B1 107.8(3) . . ?
B10 B6 H6 121.4 . . ?
B10 B6 B7 108.6(3) . . ?
B10 B6 B11 60.4(2) . . ?
B5 B6 B10 60.0(2) . . ?
B5 B6 H6 121.4 . . ?
B5 B6 B1 60.4(2) . . ?
B5 B6 B7 108.3(3) . . ?
B5 B6 B11 108.4(3) . . ?
B1 B6 B10 108.2(3) . . ?
B1 B6 H6 121.8 . . ?
B1 B6 B7 59.7(2) . . ?
B1 B6 B11 108.0(3) . . ?
B7 B6 H6 121.6 . . ?
B11 B6 H6 121.5 . . ?
B11 B6 B7 60.2(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
N1 C8 H8A 108.5 . . ?
N1 C8 H8B 108.5 . . ?
N1 C8 C9 115.2(4) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
B10 B9 H9 121.6 . . ?
B10 B9 B8 107.8(3) . . ?
B10 B9 B11 60.2(2) . . ?
B8 B9 H9 122.2 . . ?
B8 B9 B11 59.8(2) . . ?
B3 B9 B10 108.1(3) . . ?
B3 B9 H9 121.9 . . ?
B3 B9 B8 59.3(3) . . ?
B3 B9 B11 107.5(3) . . ?
B11 B9 H9 121.8 . . ?
B4 B9 B10 60.0(2) . . ?
B4 B9 H9 121.5 . . ?
B4 B9 B8 107.8(3) . . ?
B4 B9 B3 60.4(2) . . ?
B4 B9 B11 108.1(3) . . ?
C1 B1 I1 121.2(2) . . ?
C1 B1 B5 59.2(2) . . ?
C1 B1 B6 105.2(3) . . ?
C1 B1 B7 105.6(3) . . ?
C1 B1 B2 59.4(2) . . ?
B5 B1 I1 120.1(3) . . ?
B6 B1 I1 124.5(3) . . ?
B6 B1 B5 59.5(2) . . ?
B7 B1 I1 124.5(3) . . ?
B7 B1 B5 108.3(3) . . ?
B7 B1 B6 60.4(2) . . ?
B7 B1 B2 59.9(2) . . ?
B2 B1 I1 120.5(3) . . ?
B2 B1 B5 108.8(3) . . ?
B2 B1 B6 108.3(3) . . ?
N1 C10 H10A 108.7 . . ?
N1 C10 H10B 108.7 . . ?
N1 C10 C11 114.4(4) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
B6 B7 H7 121.9 . . ?
B6 B7 B11 59.8(2) . . ?
B1 B7 B6 59.9(2) . . ?
B1 B7 H7 121.9 . . ?
B1 B7 B8 107.3(3) . . ?
B1 B7 B11 107.9(3) . . ?
B8 B7 B6 107.4(3) . . ?
B8 B7 H7 122.3 . . ?
B8 B7 B11 60.0(2) . . ?
B2 B7 B6 108.1(3) . . ?
B2 B7 B1 60.1(2) . . ?
B2 B7 H7 121.6 . . ?
B2 B7 B8 59.6(3) . . ?
B2 B7 B11 108.2(3) . . ?
B11 B7 H7 121.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
B9 B8 H8 121.4 . . ?
B7 B8 B9 108.3(3) . . ?
B7 B8 H8 121.7 . . ?
B7 B8 B11 60.2(2) . . ?
B2 B8 B9 108.8(3) . . ?
B2 B8 B7 59.8(3) . . ?
B2 B8 H8 121.3 . . ?
B2 B8 B11 108.5(3) . . ?
B3 B8 B9 60.0(3) . . ?
B3 B8 B7 108.3(3) . . ?
B3 B8 H8 121.4 . . ?
B3 B8 B2 60.7(3) . . ?
B3 B8 B11 108.4(3) . . ?
B11 B8 B9 60.2(2) . . ?
B11 B8 H8 121.4 . . ?
C1 B2 I2 123.4(3) . . ?
C1 B2 B1 58.5(2) . . ?
C1 B2 B7 105.0(3) . . ?
C1 B2 B8 104.5(3) . . ?
C1 B2 B3 58.3(2) . . ?
B1 B2 I2 120.7(3) . . ?
B1 B2 B3 107.2(3) . . ?
B7 B2 I2 122.7(3) . . ?
B7 B2 B1 60.0(2) . . ?
B7 B2 B3 108.1(3) . . ?
B8 B2 I2 123.9(3) . . ?
B8 B2 B1 107.9(3) . . ?
B8 B2 B7 60.6(3) . . ?
B8 B2 B3 59.6(3) . . ?
B3 B2 I2 122.1(3) . . ?
C1 B3 I3 120.7(3) . . ?
C1 B3 B9 105.2(3) . . ?
C1 B3 B8 105.2(3) . . ?
C1 B3 B2 59.2(2) . . ?
C1 B3 B4 59.2(2) . . ?
B9 B3 I3 124.8(3) . . ?
B9 B3 B2 108.5(3) . . ?
B9 B3 B4 59.4(2) . . ?
B8 B3 I3 125.2(3) . . ?
B8 B3 B9 60.7(3) . . ?
B8 B3 B2 59.7(3) . . ?
B8 B3 B4 108.0(3) . . ?
B2 B3 I3 120.3(3) . . ?
B4 B3 I3 120.1(3) . . ?
B4 B3 B2 108.5(3) . . ?
C2 C7 H7A 119.3 . . ?
C6 C7 C2 121.4(5) . . ?
C6 C7 H7A 119.3 . . ?
C2 B11 B10 124.2(3) . . ?
C2 B11 B6 121.7(3) . . ?
C2 B11 B9 123.8(3) . . ?
C2 B11 B7 119.3(3) . . ?
C2 B11 B8 121.0(3) . . ?
B10 B11 B9 59.5(2) . . ?
B6 B11 B10 59.7(2) . . ?
B6 B11 B9 107.1(3) . . ?
B6 B11 B7 59.9(2) . . ?
B6 B11 B8 107.3(3) . . ?
B7 B11 B10 107.7(3) . . ?
B7 B11 B9 107.8(3) . . ?
B8 B11 B10 107.4(3) . . ?
B8 B11 B9 60.0(3) . . ?
B8 B11 B7 59.8(2) . . ?
C1 B4 I4 119.9(2) . . ?
C1 B4 B10 105.2(3) . . ?
C1 B4 B5 59.0(2) . . ?
C1 B4 B9 105.1(3) . . ?
C1 B4 B3 58.3(2) . . ?
B10 B4 I4 125.1(3) . . ?
B10 B4 B5 59.9(2) . . ?
B10 B4 B3 108.2(3) . . ?
B5 B4 I4 118.9(3) . . ?
B5 B4 B3 107.7(3) . . ?
B9 B4 I4 126.4(3) . . ?
B9 B4 B10 60.4(2) . . ?
B9 B4 B5 108.2(3) . . ?
B9 B4 B3 60.2(2) . . ?
B3 B4 I4 121.2(3) . . ?
N1 C12 H12A 108.5 . . ?
N1 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 N1 115.3(4) . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(5) . . ?
C6 C5 H5 120.1 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 C7 119.9(6) . . ?
C5 C6 H6A 120.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 108.6 . . ?
N1 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 N1 114.8(5) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I5 B5 B6 B10 -113.1(3) . . . . ?
I5 B5 B6 B1 108.8(3) . . . . ?
I5 B5 B6 B7 145.6(3) . . . . ?
I5 B5 B6 B11 -150.6(3) . . . . ?
I5 B5 B1 I1 0.6(4) . . . . ?
I5 B5 B1 C1 111.2(3) . . . . ?
I5 B5 B1 B6 -114.1(3) . . . . ?
I5 B5 B1 B7 -151.2(3) . . . . ?
I5 B5 B1 B2 145.3(3) . . . . ?
I5 B5 B4 I4 -2.0(4) . . . . ?
I5 B5 B4 C1 -111.3(3) . . . . ?
I5 B5 B4 B10 114.0(3) . . . . ?
I5 B5 B4 B9 151.6(3) . . . . ?
I5 B5 B4 B3 -144.8(3) . . . . ?
I1 B1 B7 B6 -113.5(3) . . . . ?
I1 B1 B7 B8 146.0(3) . . . . ?
I1 B1 B7 B2 108.2(3) . . . . ?
I1 B1 B7 B11 -150.7(3) . . . . ?
I1 B1 B2 I2 -2.3(4) . . . . ?
I1 B1 B2 C1 110.5(3) . . . . ?
I1 B1 B2 B7 -114.7(3) . . . . ?
I1 B1 B2 B8 -153.2(3) . . . . ?
I1 B1 B2 B3 144.0(3) . . . . ?
I2 B2 B3 I3 2.3(4) . . . . ?
I2 B2 B3 C1 112.2(3) . . . . ?
I2 B2 B3 B9 -150.8(3) . . . . ?
I2 B2 B3 B8 -113.3(3) . . . . ?
I2 B2 B3 B4 146.2(3) . . . . ?
I3 B3 B4 I4 1.9(4) . . . . ?
I3 B3 B4 C1 110.0(3) . . . . ?
I3 B3 B4 B10 -153.0(3) . . . . ?
I3 B3 B4 B5 143.7(3) . . . . ?
I3 B3 B4 B9 -115.0(3) . . . . ?
C1 B5 B6 B10 99.3(3) . . . . ?
C1 B5 B6 B1 -38.8(3) . . . . ?
C1 B5 B6 B7 -2.0(4) . . . . ?
C1 B5 B6 B11 61.9(3) . . . . ?
C1 B5 B1 I1 -110.6(3) . . . . ?
C1 B5 B1 B6 134.7(3) . . . . ?
C1 B5 B1 B7 97.6(3) . . . . ?
C1 B5 B1 B2 34.1(3) . . . . ?
C1 B5 B4 I4 109.4(3) . . . . ?
C1 B5 B4 B10 -134.6(3) . . . . ?
C1 B5 B4 B9 -97.0(3) . . . . ?
C1 B5 B4 B3 -33.5(3) . . . . ?
C1 B1 B7 B6 98.9(3) . . . . ?
C1 B1 B7 B8 -1.6(4) . . . . ?
C1 B1 B7 B2 -39.4(3) . . . . ?
C1 B1 B7 B11 61.7(4) . . . . ?
C1 B1 B2 I2 -112.8(3) . . . . ?
C1 B1 B2 B7 134.7(3) . . . . ?
C1 B1 B2 B8 96.3(3) . . . . ?
C1 B1 B2 B3 33.4(3) . . . . ?
C1 B2 B3 I3 -109.8(3) . . . . ?
C1 B2 B3 B9 97.1(3) . . . . ?
C1 B2 B3 B8 134.6(3) . . . . ?
C1 B2 B3 B4 34.1(3) . . . . ?
C1 B3 B4 I4 -108.1(3) . . . . ?
C1 B3 B4 B10 97.0(3) . . . . ?
C1 B3 B4 B5 33.7(3) . . . . ?
C1 B3 B4 B9 135.0(3) . . . . ?
C2 C3 C4 C5 -1.7(8) . . . . ?
C2 C7 C6 C5 -0.2(9) . . . . ?
B10 B5 B6 B1 -138.1(3) . . . . ?
B10 B5 B6 B7 -101.3(3) . . . . ?
B10 B5 B6 B11 -37.5(3) . . . . ?
B10 B5 B1 I1 152.4(3) . . . . ?
B10 B5 B1 C1 -97.0(3) . . . . ?
B10 B5 B1 B6 37.7(3) . . . . ?
B10 B5 B1 B7 0.6(4) . . . . ?
B10 B5 B1 B2 -62.9(4) . . . . ?
B10 B5 B4 I4 -116.0(3) . . . . ?
B10 B5 B4 C1 134.6(3) . . . . ?
B10 B5 B4 B9 37.6(3) . . . . ?
B10 B5 B4 B3 101.2(3) . . . . ?
B10 B6 B1 I1 -145.1(3) . . . . ?
B10 B6 B1 C1 1.7(4) . . . . ?
B10 B6 B1 B5 -37.5(3) . . . . ?
B10 B6 B1 B7 101.3(3) . . . . ?
B10 B6 B1 B2 63.9(4) . . . . ?
B10 B6 B7 B1 -100.7(3) . . . . ?
B10 B6 B7 B8 -0.4(4) . . . . ?
B10 B6 B7 B2 -63.3(4) . . . . ?
B10 B6 B7 B11 37.6(3) . . . . ?
B10 B6 B11 C2 113.8(4) . . . . ?
B10 B6 B11 B9 -37.3(3) . . . . ?
B10 B6 B11 B7 -138.3(3) . . . . ?
B10 B6 B11 B8 -100.4(3) . . . . ?
B10 B9 B8 B7 -0.1(4) . . . . ?
B10 B9 B8 B2 63.3(4) . . . . ?
B10 B9 B8 B3 100.9(3) . . . . ?
B10 B9 B8 B11 -37.7(3) . . . . ?
B10 B9 B3 I3 145.1(3) . . . . ?
B10 B9 B3 C1 -1.2(4) . . . . ?
B10 B9 B3 B8 -100.3(3) . . . . ?
B10 B9 B3 B2 -63.3(4) . . . . ?
B10 B9 B3 B4 37.8(3) . . . . ?
B10 B9 B11 C2 -113.0(4) . . . . ?
B10 B9 B11 B6 37.3(3) . . . . ?
B10 B9 B11 B7 100.5(3) . . . . ?
B10 B9 B11 B8 137.8(3) . . . . ?
B10 B9 B4 I4 113.7(4) . . . . ?
B10 B9 B4 C1 -99.1(3) . . . . ?
B10 B9 B4 B5 -37.4(3) . . . . ?
B10 B9 B4 B3 -137.7(3) . . . . ?
B5 C1 B1 I1 108.8(3) . . . . ?
B5 C1 B1 B6 -39.4(3) . . . . ?
B5 C1 B1 B7 -102.3(3) . . . . ?
B5 C1 B1 B2 -141.9(3) . . . . ?
B5 C1 B2 I2 144.9(3) . . . . ?
B5 C1 B2 B1 36.6(3) . . . . ?
B5 C1 B2 B7 -2.9(4) . . . . ?
B5 C1 B2 B8 -65.8(4) . . . . ?
B5 C1 B2 B3 -105.2(3) . . . . ?
B5 C1 B3 I3 -145.3(3) . . . . ?
B5 C1 B3 B9 2.7(4) . . . . ?
B5 C1 B3 B8 65.8(4) . . . . ?
B5 C1 B3 B2 105.4(3) . . . . ?
B5 C1 B3 B4 -36.4(3) . . . . ?
B5 C1 B4 I4 -107.7(3) . . . . ?
B5 C1 B4 B10 39.6(3) . . . . ?
B5 C1 B4 B9 102.4(3) . . . . ?
B5 C1 B4 B3 141.9(3) . . . . ?
B5 B10 B6 B1 37.7(3) . . . . ?
B5 B10 B6 B7 100.9(3) . . . . ?
B5 B10 B6 B11 138.4(3) . . . . ?
B5 B10 B9 B8 -63.2(4) . . . . ?
B5 B10 B9 B3 -0.5(4) . . . . ?
B5 B10 B9 B11 -100.7(3) . . . . ?
B5 B10 B9 B4 37.5(3) . . . . ?
B5 B10 B11 C2 -146.8(4) . . . . ?
B5 B10 B11 B6 -37.0(3) . . . . ?
B5 B10 B11 B9 100.8(3) . . . . ?
B5 B10 B11 B7 0.2(4) . . . . ?
B5 B10 B11 B8 63.3(4) . . . . ?
B5 B10 B4 I4 106.0(3) . . . . ?
B5 B10 B4 C1 -39.2(3) . . . . ?
B5 B10 B4 B9 -138.2(3) . . . . ?
B5 B10 B4 B3 -100.3(3) . . . . ?
B5 B6 B1 I1 -107.6(3) . . . . ?
B5 B6 B1 C1 39.2(3) . . . . ?
B5 B6 B1 B7 138.8(3) . . . . ?
B5 B6 B1 B2 101.5(3) . . . . ?
B5 B6 B7 B1 -37.1(3) . . . . ?
B5 B6 B7 B8 63.2(4) . . . . ?
B5 B6 B7 B2 0.3(4) . . . . ?
B5 B6 B7 B11 101.2(3) . . . . ?
B5 B6 B11 C2 151.1(3) . . . . ?
B5 B6 B11 B10 37.3(3) . . . . ?
B5 B6 B11 B9 0.0(4) . . . . ?
B5 B6 B11 B7 -101.0(3) . . . . ?
B5 B6 B11 B8 -63.1(4) . . . . ?
B5 B1 B7 B6 36.7(3) . . . . ?
B5 B1 B7 B8 -63.7(4) . . . . ?
B5 B1 B7 B2 -101.5(3) . . . . ?
B5 B1 B7 B11 -0.4(4) . . . . ?
B5 B1 B2 I2 -146.8(3) . . . . ?
B5 B1 B2 C1 -34.0(3) . . . . ?
B5 B1 B2 B7 100.7(3) . . . . ?
B5 B1 B2 B8 62.3(4) . . . . ?
B5 B1 B2 B3 -0.6(4) . . . . ?
B6 B10 B5 I5 113.0(3) . . . . ?
B6 B10 B5 C1 -98.7(3) . . . . ?
B6 B10 B5 B1 -37.6(3) . . . . ?
B6 B10 B5 B4 -138.0(3) . . . . ?
B6 B10 B9 B8 -0.1(4) . . . . ?
B6 B10 B9 B3 62.6(4) . . . . ?
B6 B10 B9 B11 -37.7(3) . . . . ?
B6 B10 B9 B4 100.5(3) . . . . ?
B6 B10 B11 C2 -109.8(4) . . . . ?
B6 B10 B11 B9 137.8(3) . . . . ?
B6 B10 B11 B7 37.2(3) . . . . ?
B6 B10 B11 B8 100.3(3) . . . . ?
B6 B10 B4 I4 143.3(3) . . . . ?
B6 B10 B4 C1 -1.8(4) . . . . ?
B6 B10 B4 B5 37.4(3) . . . . ?
B6 B10 B4 B9 -100.8(3) . . . . ?
B6 B10 B4 B3 -62.9(4) . . . . ?
B6 B5 B1 I1 114.7(3) . . . . ?
B6 B5 B1 C1 -134.7(3) . . . . ?
B6 B5 B1 B7 -37.1(3) . . . . ?
B6 B5 B1 B2 -100.6(3) . . . . ?
B6 B5 B4 I4 -153.7(3) . . . . ?
B6 B5 B4 C1 96.9(3) . . . . ?
B6 B5 B4 B10 -37.7(3) . . . . ?
B6 B5 B4 B9 -0.1(4) . . . . ?
B6 B5 B4 B3 63.5(4) . . . . ?
B6 B1 B7 B8 -100.4(3) . . . . ?
B6 B1 B7 B2 -138.3(3) . . . . ?
B6 B1 B7 B11 -37.2(3) . . . . ?
B6 B1 B2 I2 150.0(3) . . . . ?
B6 B1 B2 C1 -97.2(3) . . . . ?
B6 B1 B2 B7 37.6(3) . . . . ?
B6 B1 B2 B8 -0.9(4) . . . . ?
B6 B1 B2 B3 -63.7(4) . . . . ?
B6 B7 B8 B9 0.3(4) . . . . ?
B6 B7 B8 B2 -101.2(3) . . . . ?
B6 B7 B8 B3 -63.3(4) . . . . ?
B6 B7 B8 B11 37.9(3) . . . . ?
B6 B7 B2 I2 -146.6(3) . . . . ?
B6 B7 B2 C1 1.5(4) . . . . ?
B6 B7 B2 B1 -37.3(3) . . . . ?
B6 B7 B2 B8 99.9(3) . . . . ?
B6 B7 B2 B3 62.6(4) . . . . ?
B6 B7 B11 C2 111.8(4) . . . . ?
B6 B7 B11 B10 -37.1(3) . . . . ?
B6 B7 B11 B9 -99.9(3) . . . . ?
B6 B7 B11 B8 -137.3(3) . . . . ?
C3 C2 C7 C6 -1.6(7) . . . . ?
C3 C2 B11 B10 -122.4(4) . . . . ?
C3 C2 B11 B6 164.9(4) . . . . ?
C3 C2 B11 B9 -48.9(5) . . . . ?
C3 C2 B11 B7 94.1(5) . . . . ?
C3 C2 B11 B8 23.7(6) . . . . ?
C8 N1 C10 C11 -59.7(6) . . . . ?
C8 N1 C12 C13 178.3(4) . . . . ?
C8 N1 C14 C15 54.9(6) . . . . ?
B9 B10 B5 I5 -146.2(3) . . . . ?
B9 B10 B5 C1 2.1(4) . . . . ?
B9 B10 B5 B6 100.8(3) . . . . ?
B9 B10 B5 B1 63.2(4) . . . . ?
B9 B10 B5 B4 -37.2(3) . . . . ?
B9 B10 B6 B5 -100.6(3) . . . . ?
B9 B10 B6 B1 -62.9(4) . . . . ?
B9 B10 B6 B7 0.3(4) . . . . ?
B9 B10 B6 B11 37.8(3) . . . . ?
B9 B10 B11 C2 112.3(4) . . . . ?
B9 B10 B11 B6 -137.8(3) . . . . ?
B9 B10 B11 B7 -100.6(3) . . . . ?
B9 B10 B11 B8 -37.6(3) . . . . ?
B9 B10 B4 I4 -115.8(3) . . . . ?
B9 B10 B4 C1 99.0(3) . . . . ?
B9 B10 B4 B5 138.2(3) . . . . ?
B9 B10 B4 B3 37.9(3) . . . . ?
B9 B8 B2 I2 147.7(3) . . . . ?
B9 B8 B2 C1 -1.5(4) . . . . ?
B9 B8 B2 B1 -62.5(4) . . . . ?
B9 B8 B2 B7 -100.7(3) . . . . ?
B9 B8 B2 B3 37.3(3) . . . . ?
B9 B8 B3 I3 113.8(4) . . . . ?
B9 B8 B3 C1 -99.2(3) . . . . ?
B9 B8 B3 B2 -138.5(3) . . . . ?
B9 B8 B3 B4 -37.2(3) . . . . ?
B9 B8 B11 C2 -113.7(4) . . . . ?
B9 B8 B11 B10 37.3(3) . . . . ?
B9 B8 B11 B6 100.2(3) . . . . ?
B9 B8 B11 B7 138.1(3) . . . . ?
B9 B3 B4 I4 116.9(3) . . . . ?
B9 B3 B4 C1 -135.0(3) . . . . ?
B9 B3 B4 B10 -38.0(3) . . . . ?
B9 B3 B4 B5 -101.3(3) . . . . ?
B1 C1 B5 I5 -108.7(3) . . . . ?
B1 C1 B5 B10 102.3(3) . . . . ?
B1 C1 B5 B6 39.6(3) . . . . ?
B1 C1 B5 B4 142.0(3) . . . . ?
B1 C1 B2 I2 108.3(3) . . . . ?
B1 C1 B2 B7 -39.6(3) . . . . ?
B1 C1 B2 B8 -102.4(3) . . . . ?
B1 C1 B2 B3 -141.8(3) . . . . ?
B1 C1 B3 I3 145.9(3) . . . . ?
B1 C1 B3 B9 -66.1(4) . . . . ?
B1 C1 B3 B8 -3.0(4) . . . . ?
B1 C1 B3 B2 36.6(3) . . . . ?
B1 C1 B3 B4 -105.2(3) . . . . ?
B1 C1 B4 I4 -144.3(3) . . . . ?
B1 C1 B4 B10 3.1(4) . . . . ?
B1 C1 B4 B5 -36.5(3) . . . . ?
B1 C1 B4 B9 65.9(4) . . . . ?
B1 C1 B4 B3 105.4(3) . . . . ?
B1 B5 B6 B10 138.1(3) . . . . ?
B1 B5 B6 B7 36.8(3) . . . . ?
B1 B5 B6 B11 100.6(3) . . . . ?
B1 B5 B4 I4 142.8(3) . . . . ?
B1 B5 B4 C1 33.4(3) . . . . ?
B1 B5 B4 B10 -101.2(3) . . . . ?
B1 B5 B4 B9 -63.6(4) . . . . ?
B1 B5 B4 B3 0.0(4) . . . . ?
B1 B6 B7 B8 100.3(3) . . . . ?
B1 B6 B7 B2 37.4(3) . . . . ?
B1 B6 B7 B11 138.3(3) . . . . ?
B1 B6 B11 C2 -145.0(3) . . . . ?
B1 B6 B11 B10 101.2(3) . . . . ?
B1 B6 B11 B9 63.9(4) . . . . ?
B1 B6 B11 B7 -37.1(3) . . . . ?
B1 B6 B11 B8 0.8(4) . . . . ?
B1 B7 B8 B9 63.4(4) . . . . ?
B1 B7 B8 B2 -38.1(3) . . . . ?
B1 B7 B8 B3 -0.2(4) . . . . ?
B1 B7 B8 B11 101.0(3) . . . . ?
B1 B7 B2 I2 -109.3(3) . . . . ?
B1 B7 B2 C1 38.8(3) . . . . ?
B1 B7 B2 B8 137.2(3) . . . . ?
B1 B7 B2 B3 99.9(3) . . . . ?
B1 B7 B11 C2 149.1(3) . . . . ?
B1 B7 B11 B10 0.1(4) . . . . ?
B1 B7 B11 B6 37.2(3) . . . . ?
B1 B7 B11 B9 -62.7(4) . . . . ?
B1 B7 B11 B8 -100.1(3) . . . . ?
B1 B2 B3 I3 -143.4(3) . . . . ?
B1 B2 B3 C1 -33.5(3) . . . . ?
B1 B2 B3 B9 63.6(4) . . . . ?
B1 B2 B3 B8 101.1(3) . . . . ?
B1 B2 B3 B4 0.6(4) . . . . ?
C10 N1 C8 C9 -57.8(6) . . . . ?
C10 N1 C12 C13 56.5(6) . . . . ?
C10 N1 C14 C15 175.7(5) . . . . ?
B7 B6 B1 I1 113.6(3) . . . . ?
B7 B6 B1 C1 -99.6(3) . . . . ?
B7 B6 B1 B5 -138.8(3) . . . . ?
B7 B6 B1 B2 -37.3(3) . . . . ?
B7 B6 B11 C2 -107.9(4) . . . . ?
B7 B6 B11 B10 138.3(3) . . . . ?
B7 B6 B11 B9 101.0(3) . . . . ?
B7 B6 B11 B8 37.9(3) . . . . ?
B7 B1 B2 I2 112.5(3) . . . . ?
B7 B1 B2 C1 -134.7(3) . . . . ?
B7 B1 B2 B8 -38.4(3) . . . . ?
B7 B1 B2 B3 -101.3(3) . . . . ?
B7 B8 B2 I2 -111.6(4) . . . . ?
B7 B8 B2 C1 99.2(3) . . . . ?
B7 B8 B2 B1 38.2(3) . . . . ?
B7 B8 B2 B3 138.0(3) . . . . ?
B7 B8 B3 I3 -145.2(3) . . . . ?
B7 B8 B3 C1 1.8(4) . . . . ?
B7 B8 B3 B9 101.0(3) . . . . ?
B7 B8 B3 B2 -37.5(3) . . . . ?
B7 B8 B3 B4 63.8(4) . . . . ?
B7 B8 B11 C2 108.1(4) . . . . ?
B7 B8 B11 B10 -100.8(3) . . . . ?
B7 B8 B11 B6 -38.0(3) . . . . ?
B7 B8 B11 B9 -138.1(3) . . . . ?
B7 B2 B3 I3 153.4(3) . . . . ?
B7 B2 B3 C1 -96.8(3) . . . . ?
B7 B2 B3 B9 0.3(4) . . . . ?
B7 B2 B3 B8 37.8(3) . . . . ?
B7 B2 B3 B4 -62.7(4) . . . . ?
B8 B9 B3 I3 -114.5(4) . . . . ?
B8 B9 B3 C1 99.1(3) . . . . ?
B8 B9 B3 B2 37.1(3) . . . . ?
B8 B9 B3 B4 138.1(3) . . . . ?
B8 B9 B11 C2 109.2(4) . . . . ?
B8 B9 B11 B10 -137.8(3) . . . . ?
B8 B9 B11 B6 -100.5(3) . . . . ?
B8 B9 B11 B7 -37.3(3) . . . . ?
B8 B9 B4 I4 -145.7(3) . . . . ?
B8 B9 B4 C1 1.5(4) . . . . ?
B8 B9 B4 B10 100.7(3) . . . . ?
B8 B9 B4 B5 63.3(4) . . . . ?
B8 B9 B4 B3 -37.1(3) . . . . ?
B8 B7 B2 I2 113.5(3) . . . . ?
B8 B7 B2 C1 -98.4(3) . . . . ?
B8 B7 B2 B1 -137.2(3) . . . . ?
B8 B7 B2 B3 -37.4(3) . . . . ?
B8 B7 B11 C2 -110.9(4) . . . . ?
B8 B7 B11 B10 100.2(3) . . . . ?
B8 B7 B11 B6 137.3(3) . . . . ?
B8 B7 B11 B9 37.4(3) . . . . ?
B8 B2 B3 I3 115.6(3) . . . . ?
B8 B2 B3 C1 -134.6(3) . . . . ?
B8 B2 B3 B9 -37.5(3) . . . . ?
B8 B2 B3 B4 -100.5(3) . . . . ?
B8 B3 B4 I4 154.7(3) . . . . ?
B8 B3 B4 C1 -97.2(3) . . . . ?
B8 B3 B4 B10 -0.3(4) . . . . ?
B8 B3 B4 B5 -63.5(4) . . . . ?
B8 B3 B4 B9 37.7(3) . . . . ?
B2 C1 B5 I5 -145.2(3) . . . . ?
B2 C1 B5 B10 65.8(4) . . . . ?
B2 C1 B5 B6 3.1(4) . . . . ?
B2 C1 B5 B1 -36.5(3) . . . . ?
B2 C1 B5 B4 105.5(3) . . . . ?
B2 C1 B1 I1 -109.3(3) . . . . ?
B2 C1 B1 B5 141.9(3) . . . . ?
B2 C1 B1 B6 102.5(3) . . . . ?
B2 C1 B1 B7 39.6(3) . . . . ?
B2 C1 B3 I3 109.2(3) . . . . ?
B2 C1 B3 B9 -102.7(3) . . . . ?
B2 C1 B3 B8 -39.6(3) . . . . ?
B2 C1 B3 B4 -141.8(3) . . . . ?
B2 C1 B4 I4 147.2(3) . . . . ?
B2 C1 B4 B10 -65.5(4) . . . . ?
B2 C1 B4 B5 -105.1(3) . . . . ?
B2 C1 B4 B9 -2.6(4) . . . . ?
B2 C1 B4 B3 36.8(3) . . . . ?
B2 B1 B7 B6 138.3(3) . . . . ?
B2 B1 B7 B8 37.8(3) . . . . ?
B2 B1 B7 B11 101.1(3) . . . . ?
B2 B7 B8 B9 101.5(3) . . . . ?
B2 B7 B8 B3 37.9(3) . . . . ?
B2 B7 B8 B11 139.1(3) . . . . ?
B2 B7 B11 C2 -147.4(3) . . . . ?
B2 B7 B11 B10 63.7(4) . . . . ?
B2 B7 B11 B6 100.8(3) . . . . ?
B2 B7 B11 B9 0.9(4) . . . . ?
B2 B7 B11 B8 -36.5(3) . . . . ?
B2 B8 B3 I3 -107.7(4) . . . . ?
B2 B8 B3 C1 39.3(3) . . . . ?
B2 B8 B3 B9 138.5(3) . . . . ?
B2 B8 B3 B4 101.3(3) . . . . ?
B2 B8 B11 C2 144.8(4) . . . . ?
B2 B8 B11 B10 -64.2(4) . . . . ?
B2 B8 B11 B6 -1.3(4) . . . . ?
B2 B8 B11 B9 -101.5(3) . . . . ?
B2 B8 B11 B7 36.6(3) . . . . ?
B2 B3 B4 I4 -142.1(3) . . . . ?
B2 B3 B4 C1 -34.0(3) . . . . ?
B2 B3 B4 B10 62.9(4) . . . . ?
B2 B3 B4 B5 -0.3(4) . . . . ?
B2 B3 B4 B9 100.9(3) . . . . ?
B3 C1 B5 I5 145.9(3) . . . . ?
B3 C1 B5 B10 -3.0(4) . . . . ?
B3 C1 B5 B6 -65.8(4) . . . . ?
B3 C1 B5 B1 -105.4(3) . . . . ?
B3 C1 B5 B4 36.6(3) . . . . ?
B3 C1 B1 I1 -146.0(3) . . . . ?
B3 C1 B1 B5 105.2(3) . . . . ?
B3 C1 B1 B6 65.8(4) . . . . ?
B3 C1 B1 B7 2.9(4) . . . . ?
B3 C1 B1 B2 -36.8(3) . . . . ?
B3 C1 B2 I2 -109.9(4) . . . . ?
B3 C1 B2 B1 141.8(3) . . . . ?
B3 C1 B2 B7 102.2(3) . . . . ?
B3 C1 B2 B8 39.4(3) . . . . ?
B3 C1 B4 I4 110.4(3) . . . . ?
B3 C1 B4 B10 -102.3(3) . . . . ?
B3 C1 B4 B5 -141.9(3) . . . . ?
B3 C1 B4 B9 -39.5(3) . . . . ?
B3 B9 B8 B7 -101.0(3) . . . . ?
B3 B9 B8 B2 -37.6(3) . . . . ?
B3 B9 B8 B11 -138.6(3) . . . . ?
B3 B9 B11 C2 145.8(3) . . . . ?
B3 B9 B11 B10 -101.2(3) . . . . ?
B3 B9 B11 B6 -63.9(4) . . . . ?
B3 B9 B11 B7 -0.7(4) . . . . ?
B3 B9 B11 B8 36.6(3) . . . . ?
B3 B9 B4 I4 -108.6(4) . . . . ?
B3 B9 B4 C1 38.6(3) . . . . ?
B3 B9 B4 B10 137.7(3) . . . . ?
B3 B9 B4 B5 100.3(3) . . . . ?
B3 B8 B2 I2 110.4(4) . . . . ?
B3 B8 B2 C1 -38.8(3) . . . . ?
B3 B8 B2 B1 -99.9(3) . . . . ?
B3 B8 B2 B7 -138.0(3) . . . . ?
B3 B8 B11 C2 -150.9(3) . . . . ?
B3 B8 B11 B10 0.2(4) . . . . ?
B3 B8 B11 B6 63.0(4) . . . . ?
B3 B8 B11 B9 -37.1(3) . . . . ?
B3 B8 B11 B7 101.0(3) . . . . ?
C7 C2 C3 C4 2.5(7) . . . . ?
C7 C2 B11 B10 59.7(6) . . . . ?
C7 C2 B11 B6 -13.0(6) . . . . ?
C7 C2 B11 B9 133.2(4) . . . . ?
C7 C2 B11 B7 -83.8(5) . . . . ?
C7 C2 B11 B8 -154.2(4) . . . . ?
B11 C2 C3 C4 -175.5(4) . . . . ?
B11 C2 C7 C6 176.4(5) . . . . ?
B11 B10 B5 I5 150.1(3) . . . . ?
B11 B10 B5 C1 -61.6(4) . . . . ?
B11 B10 B5 B6 37.1(3) . . . . ?
B11 B10 B5 B1 -0.5(4) . . . . ?
B11 B10 B5 B4 -100.9(3) . . . . ?
B11 B10 B6 B5 -138.4(3) . . . . ?
B11 B10 B6 B1 -100.8(3) . . . . ?
B11 B10 B6 B7 -37.5(3) . . . . ?
B11 B10 B9 B8 37.6(3) . . . . ?
B11 B10 B9 B3 100.2(3) . . . . ?
B11 B10 B9 B4 138.2(3) . . . . ?
B11 B10 B4 I4 -153.3(3) . . . . ?
B11 B10 B4 C1 61.5(3) . . . . ?
B11 B10 B4 B5 100.7(3) . . . . ?
B11 B10 B4 B9 -37.5(3) . . . . ?
B11 B10 B4 B3 0.4(4) . . . . ?
B11 B6 B1 I1 151.0(3) . . . . ?
B11 B6 B1 C1 -62.2(4) . . . . ?
B11 B6 B1 B5 -101.4(3) . . . . ?
B11 B6 B1 B7 37.4(3) . . . . ?
B11 B6 B1 B2 0.0(4) . . . . ?
B11 B6 B7 B1 -138.3(3) . . . . ?
B11 B6 B7 B8 -38.0(3) . . . . ?
B11 B6 B7 B2 -100.9(3) . . . . ?
B11 B9 B8 B7 37.6(3) . . . . ?
B11 B9 B8 B2 101.0(3) . . . . ?
B11 B9 B8 B3 138.6(3) . . . . ?
B11 B9 B3 I3 -151.3(3) . . . . ?
B11 B9 B3 C1 62.3(4) . . . . ?
B11 B9 B3 B8 -36.8(3) . . . . ?
B11 B9 B3 B2 0.3(4) . . . . ?
B11 B9 B3 B4 101.3(3) . . . . ?
B11 B9 B4 I4 151.2(3) . . . . ?
B11 B9 B4 C1 -61.7(4) . . . . ?
B11 B9 B4 B10 37.5(3) . . . . ?
B11 B9 B4 B5 0.1(4) . . . . ?
B11 B9 B4 B3 -100.2(3) . . . . ?
B11 B7 B8 B9 -37.6(3) . . . . ?
B11 B7 B8 B2 -139.1(3) . . . . ?
B11 B7 B8 B3 -101.2(3) . . . . ?
B11 B7 B2 I2 150.1(3) . . . . ?
B11 B7 B2 C1 -61.8(4) . . . . ?
B11 B7 B2 B1 -100.6(3) . . . . ?
B11 B7 B2 B8 36.6(3) . . . . ?
B11 B7 B2 B3 -0.7(4) . . . . ?
B11 B8 B2 I2 -148.4(3) . . . . ?
B11 B8 B2 C1 62.4(4) . . . . ?
B11 B8 B2 B1 1.4(4) . . . . ?
B11 B8 B2 B7 -36.8(3) . . . . ?
B11 B8 B2 B3 101.2(3) . . . . ?
B11 B8 B3 I3 151.0(3) . . . . ?
B11 B8 B3 C1 -62.0(4) . . . . ?
B11 B8 B3 B9 37.2(3) . . . . ?
B11 B8 B3 B2 -101.3(3) . . . . ?
B11 B8 B3 B4 0.0(4) . . . . ?
B4 C1 B5 I5 109.4(3) . . . . ?
B4 C1 B5 B10 -39.6(3) . . . . ?
B4 C1 B5 B6 -102.4(3) . . . . ?
B4 C1 B5 B1 -142.0(3) . . . . ?
B4 C1 B1 I1 145.2(3) . . . . ?
B4 C1 B1 B5 36.3(3) . . . . ?
B4 C1 B1 B6 -3.0(4) . . . . ?
B4 C1 B1 B7 -65.9(4) . . . . ?
B4 C1 B1 B2 -105.6(3) . . . . ?
B4 C1 B2 I2 -146.7(3) . . . . ?
B4 C1 B2 B1 105.0(3) . . . . ?
B4 C1 B2 B7 65.5(4) . . . . ?
B4 C1 B2 B8 2.6(4) . . . . ?
B4 C1 B2 B3 -36.8(3) . . . . ?
B4 C1 B3 I3 -108.9(3) . . . . ?
B4 C1 B3 B9 39.1(3) . . . . ?
B4 C1 B3 B8 102.2(3) . . . . ?
B4 C1 B3 B2 141.8(3) . . . . ?
B4 B10 B5 I5 -109.0(3) . . . . ?
B4 B10 B5 C1 39.3(3) . . . . ?
B4 B10 B5 B6 138.0(3) . . . . ?
B4 B10 B5 B1 100.4(3) . . . . ?
B4 B10 B6 B5 -37.6(3) . . . . ?
B4 B10 B6 B1 0.1(4) . . . . ?
B4 B10 B6 B7 63.3(4) . . . . ?
B4 B10 B6 B11 100.8(3) . . . . ?
B4 B10 B9 B8 -100.6(3) . . . . ?
B4 B10 B9 B3 -38.0(3) . . . . ?
B4 B10 B9 B11 -138.2(3) . . . . ?
B4 B10 B11 C2 149.5(4) . . . . ?
B4 B10 B11 B6 -100.6(3) . . . . ?
B4 B10 B11 B9 37.2(3) . . . . ?
B4 B10 B11 B7 -63.5(4) . . . . ?
B4 B10 B11 B8 -0.4(4) . . . . ?
B4 B5 B6 B10 37.5(3) . . . . ?
B4 B5 B6 B1 -100.6(3) . . . . ?
B4 B5 B6 B7 -63.8(4) . . . . ?
B4 B5 B6 B11 0.0(4) . . . . ?
B4 B5 B1 I1 -144.3(3) . . . . ?
B4 B5 B1 C1 -33.7(3) . . . . ?
B4 B5 B1 B6 101.0(3) . . . . ?
B4 B5 B1 B7 63.9(4) . . . . ?
B4 B5 B1 B2 0.4(4) . . . . ?
B4 B9 B8 B7 -63.5(4) . . . . ?
B4 B9 B8 B2 0.0(4) . . . . ?
B4 B9 B8 B3 37.6(3) . . . . ?
B4 B9 B8 B11 -101.1(3) . . . . ?
B4 B9 B3 I3 107.3(4) . . . . ?
B4 B9 B3 C1 -39.0(3) . . . . ?
B4 B9 B3 B8 -138.1(3) . . . . ?
B4 B9 B3 B2 -101.1(3) . . . . ?
B4 B9 B11 C2 -150.4(3) . . . . ?
B4 B9 B11 B10 -37.4(3) . . . . ?
B4 B9 B11 B6 -0.1(4) . . . . ?
B4 B9 B11 B7 63.1(4) . . . . ?
B4 B9 B11 B8 100.4(3) . . . . ?
C12 N1 C8 C9 179.9(5) . . . . ?
C12 N1 C10 C11 59.3(6) . . . . ?
C12 N1 C14 C15 -62.5(6) . . . . ?
C4 C5 C6 C7 1.1(10) . . . . ?
C6 C5 C4 C3 -0.1(9) . . . . ?
C14 N1 C8 C9 60.1(6) . . . . ?
C14 N1 C10 C11 179.9(5) . . . . ?
C14 N1 C12 C13 -61.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
