#------------------------------------------------------------------------------
#$Date: 2023-08-02 02:03:58 +0300 (Wed, 02 Aug 2023) $
#$Revision: 285416 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713632.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713632
loop_
_publ_author_name
'Lin, Chuhao'
'Jin, Yujie'
'Sun, Jizeng'
'Ye, Zehua'
'Chen, Tao'
'Liu, Jiyong'
'Duttwyler, Simon'
_publ_section_title
;
 Regioselective B2--6 penta-iodination of the [CB11H12]-- monocarborane
 cluster by palladium catalysis
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02275G
_journal_year                    2023
_chemical_formula_moiety         'C7 H11 B11 I5, C8 H20 N'
_chemical_formula_sum            'C15 H31 B11 I5 N'
_chemical_formula_weight         978.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-04
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-03-09 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                100.782(2)
_cell_angle_beta                 98.898(2)
_cell_angle_gamma                94.691(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8044(5)
_cell_length_b                   11.8241(6)
_cell_length_c                   13.6777(7)
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.39
_cell_volume                     1528.85(14)
_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)'
_diffrn_ambient_temperature      296.15
_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_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.126
_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
_refine_diff_density_max         1.406
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.100
_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_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0329
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6176
_reflns_number_total             6760
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02275g2.cif
_cod_data_source_block           mo_221102_lch_12_ph_0m
_cod_database_code               7713632
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.557
_shelx_estimated_absorpt_t_min   0.224
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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_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_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) . . . . ?
