# Electronic Supplementary Material (ESI) for Biomaterials Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_cm1
_database_code_depnum_ccdc_archive 'CCDC 1907569'
loop_
_audit_author_name
_audit_author_address
'Duane Choquesillo-Lazarte'
;Laboratorio de Estudios Cristalograficos IACT CSIC
Spain
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;
_audit_creation_date             2016-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H22 B10'
_chemical_formula_sum            'C17 H22 B10'
_chemical_formula_weight         334.44
_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'

_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                   6.9712(5)
_cell_length_b                   11.7604(7)
_cell_length_c                   12.9797(6)
_cell_angle_alpha                107.511(2)
_cell_angle_beta                 102.996(3)
_cell_angle_gamma                102.125(3)
_cell_volume                     943.63(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7094
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.457
_cell_measurement_theta_min      3.006
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1275 before and 0.0498 after correction.
The Ratio of minimum to maximum transmission is 0.8264.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14540
_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         27.483
_diffrn_reflns_theta_min         1.903
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2956
_reflns_number_total             4275
_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       'Bruker Apex3, 2016'
_computing_data_collection       'Bruker Apex3, 2016'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²+0.1911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1624
_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
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C24(H24),
 C25(H25), C26(H26)
2.c Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), C8(H8), B9(H9), B10(H10),
 B11(H11), B12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5950(2) 0.48030(13) 0.73203(12) 0.0358(3) Uani 1 1 d . . . . .
B2 B 0.8339(3) 0.53635(19) 0.83404(17) 0.0488(5) Uani 1 1 d . . . . .
H2 H 0.9384 0.4799 0.8460 0.059 Uiso 1 1 calc R . . . .
B3 B 0.6032(3) 0.51374(18) 0.87042(15) 0.0466(5) Uani 1 1 d . . . . .
H3 H 0.5571 0.4432 0.9069 0.056 Uiso 1 1 calc R . . . .
B4 B 0.4182(3) 0.54750(17) 0.77521(17) 0.0450(4) Uani 1 1 d . . . . .
H4 H 0.2523 0.4991 0.7500 0.054 Uiso 1 1 calc R . . . .
B5 B 0.5345(3) 0.59133(17) 0.68011(16) 0.0450(4) Uani 1 1 d . . . . .
H5 H 0.4444 0.5707 0.5919 0.054 Uiso 1 1 calc R . . . .
B6 B 0.7906(3) 0.58339(18) 0.71606(17) 0.0466(5) Uani 1 1 d . . . . .
H6 H 0.8667 0.5568 0.6508 0.056 Uiso 1 1 calc R . . . .
B7 B 0.8097(4) 0.6521(2) 0.94908(18) 0.0563(5) Uani 1 1 d . . . . .
H7 H 0.8973 0.6724 1.0377 0.068 Uiso 1 1 calc R . . . .
C8 C 0.5612(3) 0.65610(16) 0.90591(15) 0.0555(5) Uani 1 1 d . . . . .
H8 H 0.4824 0.6807 0.9702 0.067 Uiso 1 1 calc R . . . .
B9 B 0.5140(3) 0.70567(18) 0.79555(18) 0.0508(5) Uani 1 1 d . . . . .
H9 H 0.4086 0.7617 0.7843 0.061 Uiso 1 1 calc R . . . .
B10 B 0.7421(3) 0.72999(18) 0.75833(18) 0.0529(5) Uani 1 1 d . . . . .
H10 H 0.7869 0.8006 0.7216 0.063 Uiso 1 1 calc R . . . .
B11 B 0.9279(3) 0.6958(2) 0.85342(19) 0.0555(5) Uani 1 1 d . . . . .
H11 H 1.0939 0.7440 0.8784 0.067 Uiso 1 1 calc R . . . .
B12 B 0.7551(3) 0.77191(19) 0.90281(18) 0.0537(5) Uani 1 1 d . . . . .
H12 H 0.8074 0.8699 0.9612 0.064 Uiso 1 1 calc R . . . .
C13 C 0.5287(2) 0.34456(14) 0.64813(13) 0.0404(4) Uani 1 1 d . . . . .
H13A H 0.4856 0.3449 0.5718 0.049 Uiso 1 1 calc R . . . .
H13B H 0.6490 0.3149 0.6553 0.049 Uiso 1 1 calc R . . . .
C14 C 0.3576(2) 0.25104(13) 0.66030(13) 0.0390(4) Uani 1 1 d . . . . .
C15 C 0.1503(3) 0.22698(14) 0.59701(13) 0.0417(4) Uani 1 1 d . . . . .
C16 C 0.0883(3) 0.28731(17) 0.52047(15) 0.0547(5) Uani 1 1 d . . . . .
H16 H 0.1876 0.3489 0.5139 0.066 Uiso 1 1 calc R . . . .
C17 C -0.1106(3) 0.2576(2) 0.45724(16) 0.0657(5) Uani 1 1 d . . . . .
H17 H -0.1451 0.2984 0.4078 0.079 Uiso 1 1 calc R . . . .
C18 C -0.2662(3) 0.1656(2) 0.46537(18) 0.0694(6) Uani 1 1 d . . . . .
H18 H -0.4020 0.1450 0.4206 0.083 Uiso 1 1 calc R . . . .
C19 C -0.2179(3) 0.10778(18) 0.53794(18) 0.0632(5) Uani 1 1 d . . . . .
H19 H -0.3220 0.0482 0.5437 0.076 Uiso 1 1 calc R . . . .
C20 C -0.0100(3) 0.13570(15) 0.60664(14) 0.0478(4) Uani 1 1 d . . . . .
C21 C 0.0407(3) 0.07360(16) 0.67960(16) 0.0551(5) Uani 1 1 d . . . . .
H21 H -0.0643 0.0166 0.6875 0.066 Uiso 1 1 calc R . . . .
C22 C 0.2433(3) 0.09411(14) 0.74104(14) 0.0483(4) Uani 1 1 d . . . . .
C23 C 0.2954(4) 0.02459(16) 0.81108(16) 0.0637(6) Uani 1 1 d . . . . .
H23 H 0.1903 -0.0316 0.8198 0.076 Uiso 1 1 calc R . . . .
C24 C 0.4925(4) 0.03882(18) 0.86441(17) 0.0689(6) Uani 1 1 d . . . . .
H24 H 0.5228 -0.0078 0.9090 0.083 Uiso 1 1 calc R . . . .
C25 C 0.6535(4) 0.12429(18) 0.85293(17) 0.0656(5) Uani 1 1 d . . . . .
H25 H 0.7897 0.1327 0.8892 0.079 Uiso 1 1 calc R . . . .
C26 C 0.6124(3) 0.19452(16) 0.78958(15) 0.0540(5) Uani 1 1 d . . . . .
H26 H 0.7215 0.2517 0.7848 0.065 Uiso 1 1 calc R . . . .
C27 C 0.4067(3) 0.18301(14) 0.73017(13) 0.0422(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 B2 1.727(2) . ?
C1 B3 1.704(2) . ?
C1 B4 1.706(2) . ?
C1 B5 1.723(2) . ?
C1 B6 1.719(2) . ?
C1 C13 1.538(2) . ?
B2 H2 1.1000 . ?
B2 B3 1.765(3) . ?
B2 B6 1.765(3) . ?
B2 B7 1.760(3) . ?
B2 B11 1.771(3) . ?
B3 H3 1.1000 . ?
B3 B4 1.773(3) . ?
B3 B7 1.766(3) . ?
B3 C8 1.704(3) . ?
B4 H4 1.1000 . ?
B4 B5 1.762(3) . ?
B4 C8 1.704(3) . ?
B4 B9 1.755(3) . ?
B5 H5 1.1000 . ?
B5 B6 1.771(3) . ?
B5 B9 1.743(3) . ?
B5 B10 1.771(3) . ?
B6 H6 1.1000 . ?
B6 B10 1.774(3) . ?
B6 B11 1.768(3) . ?
B7 H7 1.1000 . ?
B7 C8 1.712(3) . ?
B7 B11 1.775(3) . ?
B7 B12 1.767(3) . ?
C8 H8 1.1000 . ?
C8 B9 1.694(3) . ?
C8 B12 1.723(3) . ?
B9 H9 1.1000 . ?
B9 B10 1.755(3) . ?
B9 B12 1.765(3) . ?
B10 H10 1.1000 . ?
B10 B11 1.778(3) . ?
B10 B12 1.765(3) . ?
B11 H11 1.1000 . ?
B11 B12 1.766(3) . ?
B12 H12 1.1000 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.515(2) . ?
C14 C15 1.413(2) . ?
C14 C27 1.411(2) . ?
C15 C16 1.427(2) . ?
C15 C20 1.434(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.353(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.409(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.342(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.430(3) . ?
C20 C21 1.389(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(3) . ?
C22 C23 1.432(3) . ?
C22 C27 1.439(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.342(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.408(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.357(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.424(2) . ?

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
B3 C1 B2 61.92(11) . . ?
B3 C1 B4 62.63(11) . . ?
B3 C1 B5 113.03(12) . . ?
B3 C1 B6 112.55(13) . . ?
B4 C1 B2 113.26(13) . . ?
B4 C1 B5 61.82(10) . . ?
B4 C1 B6 112.78(12) . . ?
B5 C1 B2 112.54(13) . . ?
B6 C1 B2 61.60(11) . . ?
B6 C1 B5 61.91(11) . . ?
C13 C1 B2 117.94(12) . . ?
C13 C1 B3 121.28(12) . . ?
C13 C1 B4 121.07(13) . . ?
C13 C1 B5 117.88(13) . . ?
C13 C1 B6 115.90(12) . . ?
C1 B2 H2 124.3 . . ?
C1 B2 B3 58.40(10) . . ?
C1 B2 B6 58.98(10) . . ?
C1 B2 B7 105.15(14) . . ?
C1 B2 B11 105.71(14) . . ?
B3 B2 H2 121.7 . . ?
B3 B2 B11 108.45(14) . . ?
B6 B2 H2 121.7 . . ?
B6 B2 B3 107.53(14) . . ?
B6 B2 B11 60.00(12) . . ?
B7 B2 H2 122.2 . . ?
B7 B2 B3 60.12(12) . . ?
B7 B2 B6 107.92(14) . . ?
B7 B2 B11 60.38(12) . . ?
B11 B2 H2 121.8 . . ?
C1 B3 B2 59.68(10) . . ?
C1 B3 H3 124.4 . . ?
C1 B3 B4 58.75(10) . . ?
C1 B3 B7 105.88(13) . . ?
C1 B3 C8 102.45(12) . . ?
B2 B3 H3 121.8 . . ?
B2 B3 B4 108.29(13) . . ?
B2 B3 B7 59.79(12) . . ?
B4 B3 H3 121.4 . . ?
B7 B3 H3 121.8 . . ?
B7 B3 B4 108.11(13) . . ?
C8 B3 B2 105.21(13) . . ?
C8 B3 H3 125.0 . . ?
C8 B3 B4 58.66(11) . . ?
C8 B3 B7 59.10(11) . . ?
C1 B4 B3 58.62(10) . . ?
C1 B4 H4 124.6 . . ?
C1 B4 B5 59.57(10) . . ?
C1 B4 B9 105.05(13) . . ?
B3 B4 H4 121.7 . . ?
B5 B4 B3 107.95(13) . . ?
B5 B4 H4 122.0 . . ?
C8 B4 C1 102.36(13) . . ?
C8 B4 B3 58.66(11) . . ?
C8 B4 H4 125.0 . . ?
C8 B4 B5 104.94(13) . . ?
C8 B4 B9 58.64(11) . . ?
B9 B4 B3 107.22(14) . . ?
B9 B4 H4 122.6 . . ?
B9 B4 B5 59.42(11) . . ?
C1 B5 B4 58.61(9) . . ?
C1 B5 H5 124.3 . . ?
C1 B5 B6 58.93(10) . . ?
C1 B5 B9 104.83(13) . . ?
C1 B5 B10 105.76(14) . . ?
B4 B5 H5 121.5 . . ?
B4 B5 B6 107.72(13) . . ?
B4 B5 B10 108.52(14) . . ?
B6 B5 H5 121.8 . . ?
B6 B5 B10 60.11(12) . . ?
B9 B5 B4 60.09(11) . . ?
B9 B5 H5 122.7 . . ?
B9 B5 B6 107.36(14) . . ?
B9 B5 B10 59.93(11) . . ?
B10 B5 H5 121.8 . . ?
C1 B6 B2 59.41(10) . . ?
C1 B6 B5 59.16(10) . . ?
C1 B6 H6 123.7 . . ?
C1 B6 B10 105.82(13) . . ?
C1 B6 B11 106.17(13) . . ?
B2 B6 B5 108.51(13) . . ?
B2 B6 H6 121.2 . . ?
B2 B6 B10 108.39(14) . . ?
B2 B6 B11 60.18(12) . . ?
B5 B6 H6 121.4 . . ?
B5 B6 B10 59.95(11) . . ?
B10 B6 H6 122.1 . . ?
B11 B6 B5 108.41(14) . . ?
B11 B6 H6 121.8 . . ?
B11 B6 B10 60.25(12) . . ?
B2 B7 B3 60.09(11) . . ?
B2 B7 H7 122.3 . . ?
B2 B7 B11 60.13(12) . . ?
B2 B7 B12 108.02(14) . . ?
B3 B7 H7 121.4 . . ?
B3 B7 B11 108.23(14) . . ?
B3 B7 B12 108.28(15) . . ?
C8 B7 B2 105.10(14) . . ?
C8 B7 B3 58.66(11) . . ?
C8 B7 H7 124.3 . . ?
C8 B7 B11 105.34(15) . . ?
C8 B7 B12 59.33(12) . . ?
B11 B7 H7 122.2 . . ?
B12 B7 H7 121.4 . . ?
B12 B7 B11 59.79(12) . . ?
B3 C8 B4 62.68(11) . . ?
B3 C8 B7 62.24(12) . . ?
B3 C8 H8 118.4 . . ?
B3 C8 B12 113.34(14) . . ?
B4 C8 B7 113.96(14) . . ?
B4 C8 H8 117.9 . . ?
B4 C8 B12 113.80(14) . . ?
B7 C8 H8 118.6 . . ?
B7 C8 B12 61.93(12) . . ?
B9 C8 B3 113.35(13) . . ?
B9 C8 B4 62.18(11) . . ?
B9 C8 B7 113.02(14) . . ?
B9 C8 H8 118.8 . . ?
B9 C8 B12 62.18(12) . . ?
B12 C8 H8 118.5 . . ?
B4 B9 H9 120.7 . . ?
B4 B9 B10 109.57(14) . . ?
B4 B9 B12 109.30(14) . . ?
B5 B9 B4 60.49(11) . . ?
B5 B9 H9 121.6 . . ?
B5 B9 B10 60.83(12) . . ?
B5 B9 B12 109.11(15) . . ?
C8 B9 B4 59.18(11) . . ?
C8 B9 B5 106.20(13) . . ?
C8 B9 H9 123.7 . . ?
C8 B9 B10 106.52(15) . . ?
C8 B9 B12 59.70(11) . . ?
B10 B9 H9 121.4 . . ?
B10 B9 B12 60.20(12) . . ?
B12 B9 H9 120.8 . . ?
B5 B10 B6 59.94(11) . . ?
B5 B10 H10 121.8 . . ?
B5 B10 B11 107.97(13) . . ?
B6 B10 H10 122.4 . . ?
B6 B10 B11 59.71(12) . . ?
B9 B10 B5 59.24(11) . . ?
B9 B10 B6 106.69(13) . . ?
B9 B10 H10 122.4 . . ?
B9 B10 B11 107.52(14) . . ?
B9 B10 B12 60.16(12) . . ?
B11 B10 H10 121.8 . . ?
B12 B10 B5 107.80(14) . . ?
B12 B10 B6 107.23(14) . . ?
B12 B10 H10 121.8 . . ?
B12 B10 B11 59.78(12) . . ?
B2 B11 B7 59.50(12) . . ?
B2 B11 B10 107.94(14) . . ?
B2 B11 H11 121.9 . . ?
B6 B11 B2 59.82(11) . . ?
B6 B11 B7 107.08(14) . . ?
B6 B11 B10 60.04(12) . . ?
B6 B11 H11 122.1 . . ?
B7 B11 B10 107.53(15) . . ?
B7 B11 H11 122.3 . . ?
B10 B11 H11 121.7 . . ?
B12 B11 B2 107.58(14) . . ?
B12 B11 B6 107.48(15) . . ?
B12 B11 B7 59.87(12) . . ?
B12 B11 B10 59.77(12) . . ?
B12 B11 H11 122.0 . . ?
B7 B12 H12 121.5 . . ?
C8 B12 B7 58.74(12) . . ?
C8 B12 B9 58.12(11) . . ?
C8 B12 B10 104.85(14) . . ?
C8 B12 B11 105.31(14) . . ?
C8 B12 H12 124.6 . . ?
B9 B12 B7 107.09(14) . . ?
B9 B12 B10 59.64(12) . . ?
B9 B12 B11 107.63(14) . . ?
B9 B12 H12 122.3 . . ?
B10 B12 B7 108.44(15) . . ?
B10 B12 B11 60.45(12) . . ?
B10 B12 H12 122.1 . . ?
B11 B12 B7 60.34(12) . . ?
B11 B12 H12 121.9 . . ?
C1 C13 H13A 108.0 . . ?
C1 C13 H13B 108.0 . . ?
H13A C13 H13B 107.2 . . ?
C14 C13 C1 117.28(12) . . ?
C14 C13 H13A 108.0 . . ?
C14 C13 H13B 108.0 . . ?
C15 C14 C13 120.08(14) . . ?
C27 C14 C13 119.79(14) . . ?
C27 C14 C15 120.04(14) . . ?
C14 C15 C16 123.65(15) . . ?
C14 C15 C20 119.67(15) . . ?
C16 C15 C20 116.67(16) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.00(18) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.86(19) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.50(19) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C15 119.11(17) . . ?
C21 C20 C15 119.37(16) . . ?
C21 C20 C19 121.49(17) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 121.95(16) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C23 121.61(17) . . ?
C21 C22 C27 119.42(16) . . ?
C23 C22 C27 118.90(18) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.41(19) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.08(18) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.74(18) . . ?
C27 C26 H26 119.1 . . ?
C14 C27 C22 119.45(16) . . ?
C14 C27 C26 123.54(15) . . ?
C26 C27 C22 116.99(15) . . ?

_shelx_SHELXL_version_number     2014/7

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

data_CM9
_database_code_depnum_ccdc_archive 'CCDC 1907571'
loop_
_audit_author_name
_audit_author_address
'Duane Choquesillo-Lazarte'
;Laboratorio de Estudios Cristalograficos IACT CSIC
Spain
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;
_audit_creation_date             2018-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H20 B10 I2'
_chemical_formula_sum            'C17 H20 B10 I2'
_chemical_formula_weight         586.23
_chemical_absolute_configuration ad
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           46
_space_group_name_H-M_alt        'I m a 2'
_space_group_name_Hall           'I 2 -2a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
'-x+1, y+1/2, z+1/2'

_cell_length_a                   13.801(3)
_cell_length_b                   25.643(5)
_cell_length_c                   6.8626(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2428.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    2.591
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1467 before and 0.0839 after correction. The Ratio of minimum to maximum transmission is 0.4827. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prsim
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            20122
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.014
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_min         2.803
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                1780
_reflns_number_total             2215
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Bruker Apex3, 2016'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Flack x determined using 611 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2215
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0791
_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
2. Others
 Fixed Sof: H9A(0.5) H9B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C14(H14), C17(H17)
3.c Boron cage BH refined with riding coordinates:
 C8(H8), B2(H2), B4(H4), B3(H3), B5(H5), B7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.39775(3) 0.40956(2) 0.1118(2) 0.0505(2) Uani 1 1 d . . . . .
C8 C 0.250000 0.4758(5) 0.6832(12) 0.037(3) Uani 1 2 d S T P . .
H8 H 0.249999 0.463479 0.836817 0.045 Uiso 1 2 calc RS T P . .
C10 C 0.250000 0.6476(4) 0.5677(13) 0.041(3) Uani 1 2 d S T P . .
C12 C 0.4314(7) 0.6514(3) 0.5682(14) 0.061(3) Uani 1 1 d . . . . .
H12 H 0.434726 0.631890 0.454157 0.073 Uiso 1 1 calc R . . . .
B2 B 0.3137(6) 0.5295(3) 0.6287(16) 0.0367(18) Uani 1 1 d . . . . .
H2 H 0.354746 0.553351 0.733281 0.044 Uiso 1 1 calc R . . . .
C13 C 0.5136(8) 0.6690(4) 0.656(2) 0.082(4) Uani 1 1 d . . . . .
H13 H 0.573042 0.660648 0.600681 0.099 Uiso 1 1 calc R . . . .
C9 C 0.250000 0.6125(5) 0.3913(14) 0.043(3) Uani 1 2 d S T P . .
H9A H 0.306668 0.620537 0.313297 0.051 Uiso 0.5 1 calc R . . . .
H9B H 0.193332 0.620537 0.313297 0.051 Uiso 0.5 1 calc R . . . .
C16 C 0.3392(8) 0.6933(4) 0.8265(13) 0.055(2) Uani 1 1 d . . . . .
C11 C 0.3394(6) 0.6636(3) 0.6553(11) 0.047(2) Uani 1 1 d . . . . .
B6 B 0.3150(6) 0.4568(4) 0.3119(10) 0.034(2) Uani 1 1 d . . . . .
B4 B 0.250000 0.5131(5) 0.2390(15) 0.033(3) Uani 1 2 d S T P . .
H4 H 0.250000 0.526795 0.087132 0.039 Uiso 1 2 calc RS T P . .
C15 C 0.4298(12) 0.7086(4) 0.9100(16) 0.080(3) Uani 1 1 d . . . . .
H15 H 0.430364 0.726107 1.028630 0.096 Uiso 1 1 calc R . . . .
C14 C 0.5129(10) 0.6982(5) 0.821(2) 0.096(4) Uani 1 1 d . . . . .
H14 H 0.570764 0.710989 0.871954 0.115 Uiso 1 1 calc R . . . .
B3 B 0.3552(6) 0.5189(4) 0.3859(10) 0.0315(18) Uani 1 1 d . . . . .
H3 H 0.422940 0.535932 0.330769 0.038 Uiso 1 1 calc R . . . .
B5 B 0.3555(7) 0.4664(4) 0.5561(10) 0.037(2) Uani 1 1 d . . . . .
H5 H 0.422401 0.448921 0.613724 0.044 Uiso 1 1 calc R . . . .
C17 C 0.250000 0.7054(5) 0.9126(17) 0.067(4) Uani 1 2 d S T P . .
H17 H 0.249999 0.722368 1.032481 0.081 Uiso 1 2 calc RS T P . .
C1 C 0.250000 0.5544(4) 0.4343(12) 0.030(2) Uani 1 2 d S T P . .
B7 B 0.250000 0.4281(6) 0.5096(15) 0.036(3) Uani 1 2 d S T P . .
H7 H 0.249999 0.385849 0.537400 0.043 Uiso 1 2 calc RS T P . .


_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 B6 2.159(9) . ?
C8 H8 1.1000 . ?
C8 B2 1.677(13) . ?
C8 B2 1.677(13) 4 ?
C8 B5 1.714(10) . ?
C8 B5 1.714(9) 4 ?
C8 B7 1.707(15) . ?
C10 C9 1.508(14) . ?
C10 C11 1.433(10) 4 ?
C10 C11 1.433(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(14) . ?
C12 C11 1.438(13) . ?
B2 B2 1.759(16) 4 ?
B2 H2 1.1000 . ?
B2 B3 1.783(14) . ?
B2 B5 1.789(13) . ?
B2 C1 1.722(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.357(18) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C1 1.518(16) . ?
C16 C11 1.400(12) . ?
C16 C15 1.430(17) . ?
C16 C17 1.401(11) . ?
B6 B6 1.794(18) 4 ?
B6 B4 1.770(14) . ?
B6 B3 1.759(12) . ?
B6 B5 1.783(10) . ?
B6 B7 1.786(13) . ?
B4 H4 1.1000 . ?
B4 B3 1.773(10) . ?
B4 B3 1.773(10) 4 ?
B4 C1 1.709(14) . ?
C15 H15 0.9300 . ?
C15 C14 1.326(17) . ?
C14 H14 0.9300 . ?
B3 H3 1.1000 . ?
B3 B5 1.782(13) . ?
B3 C1 1.746(10) . ?
B5 H5 1.1000 . ?
B5 B7 1.784(12) . ?
C17 H17 0.9300 . ?
B7 H7 1.1000 . ?

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
B2 C8 H8 116.7 4 . ?
B2 C8 H8 116.7 . . ?
B2 C8 B2 63.3(7) . 4 ?
B2 C8 B5 63.7(5) 4 4 ?
B2 C8 B5 63.7(5) . . ?
B2 C8 B5 116.6(7) 4 . ?
B2 C8 B5 116.6(7) . 4 ?
B2 C8 B7 115.6(6) . . ?
B2 C8 B7 115.6(6) 4 . ?
B5 C8 H8 116.6 4 . ?
B5 C8 H8 116.6 . . ?
B5 C8 B5 116.2(7) . 4 ?
B7 C8 H8 117.6 . . ?
B7 C8 B5 62.9(4) . . ?
B7 C8 B5 62.9(4) . 4 ?
C11 C10 C9 120.5(5) 4 . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 C11 118.9(9) 4 . ?
C13 C12 H12 120.7 . . ?
C13 C12 C11 118.6(9) . . ?
C11 C12 H12 120.7 . . ?
C8 B2 B2 58.4(3) . 4 ?
C8 B2 H2 125.6 . . ?
C8 B2 B3 104.6(6) . . ?
C8 B2 B5 59.2(5) . . ?
C8 B2 C1 102.1(6) . . ?
B2 B2 H2 121.0 4 . ?
B2 B2 B3 108.7(4) 4 . ?
B2 B2 B5 108.8(4) 4 . ?
B3 B2 H2 122.0 . . ?
B3 B2 B5 59.9(5) . . ?
B5 B2 H2 121.3 . . ?
C1 B2 B2 59.3(4) . 4 ?
C1 B2 H2 124.2 . . ?
C1 B2 B3 59.7(5) . . ?
C1 B2 B5 106.5(7) . . ?
C12 C13 H13 118.4 . . ?
C14 C13 C12 123.2(12) . . ?
C14 C13 H13 118.4 . . ?
C10 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C10 C9 C1 115.4(8) . . ?
H9A C9 H9B 107.5 . . ?
C1 C9 H9A 108.4 . . ?
C1 C9 H9B 108.4 . . ?
C11 C16 C15 118.9(11) . . ?
C11 C16 C17 118.5(9) . . ?
C17 C16 C15 122.6(10) . . ?
C10 C11 C12 121.6(7) . . ?
C16 C11 C10 120.4(8) . . ?
C16 C11 C12 118.0(9) . . ?
B6 B6 I1 121.9(2) 4 . ?
B4 B6 I1 123.1(5) . . ?
B4 B6 B6 59.6(4) . 4 ?
B4 B6 B5 108.2(7) . . ?
B4 B6 B7 107.2(6) . . ?
B3 B6 I1 121.6(5) . . ?
B3 B6 B6 108.4(4) . 4 ?
B3 B6 B4 60.3(5) . . ?
B3 B6 B5 60.4(5) . . ?
B3 B6 B7 108.2(6) . . ?
B5 B6 I1 120.6(6) . . ?
B5 B6 B6 108.3(4) . 4 ?
B5 B6 B7 60.0(5) . . ?
B7 B6 I1 121.2(7) . . ?
B7 B6 B6 59.9(3) . 4 ?
B6 B4 B6 60.9(7) 4 . ?
B6 B4 H4 121.9 4 . ?
B6 B4 H4 121.9 . . ?
B6 B4 B3 59.5(4) 4 4 ?
B6 B4 B3 59.5(4) . . ?
B6 B4 B3 108.8(7) 4 . ?
B6 B4 B3 108.8(7) . 4 ?
B3 B4 H4 120.8 . . ?
B3 B4 H4 120.8 4 . ?
B3 B4 B3 109.8(7) . 4 ?
C1 B4 B6 106.5(6) . . ?
C1 B4 B6 106.5(6) . 4 ?
C1 B4 H4 123.0 . . ?
C1 B4 B3 60.1(4) . 4 ?
C1 B4 B3 60.1(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.2(11) . . ?
C14 C15 H15 119.4 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(11) . . ?
C15 C14 H14 120.0 . . ?
B2 B3 H3 122.2 . . ?
B6 B3 B2 107.9(6) . . ?
B6 B3 B4 60.1(5) . . ?
B6 B3 H3 121.9 . . ?
B6 B3 B5 60.5(5) . . ?
B4 B3 B2 106.4(6) . . ?
B4 B3 H3 122.3 . . ?
B4 B3 B5 108.1(6) . . ?
B5 B3 B2 60.2(5) . . ?
B5 B3 H3 121.6 . . ?
C1 B3 B2 58.4(4) . . ?
C1 B3 B6 105.4(6) . . ?
C1 B3 B4 58.1(5) . . ?
C1 B3 H3 124.4 . . ?
C1 B3 B5 105.8(6) . . ?
C8 B5 B2 57.1(6) . . ?
C8 B5 B6 103.4(6) . . ?
C8 B5 B3 103.0(7) . . ?
C8 B5 H5 126.0 . . ?
C8 B5 B7 58.4(5) . . ?
B2 B5 H5 122.5 . . ?
B6 B5 B2 106.6(7) . . ?
B6 B5 H5 123.1 . . ?
B6 B5 B7 60.1(5) . . ?
B3 B5 B2 59.9(5) . . ?
B3 B5 B6 59.1(5) . . ?
B3 B5 H5 123.0 . . ?
B3 B5 B7 107.2(6) . . ?
B7 B5 B2 106.5(7) . . ?
B7 B5 H5 121.7 . . ?
C16 C17 C16 123.0(11) . 4 ?
C16 C17 H17 118.5 4 . ?
C16 C17 H17 118.5 . . ?
B2 C1 B2 61.5(7) 4 . ?
B2 C1 B3 61.9(5) . . ?
B2 C1 B3 112.2(7) 4 . ?
B2 C1 B3 112.2(7) . 4 ?
B2 C1 B3 61.9(5) 4 4 ?
C9 C1 B2 121.0(6) . . ?
C9 C1 B2 121.0(6) . 4 ?
C9 C1 B4 117.1(8) . . ?
C9 C1 B3 118.4(5) . . ?
C9 C1 B3 118.4(5) . 4 ?
B4 C1 B2 112.2(7) . . ?
B4 C1 B2 112.2(7) . 4 ?
B4 C1 B3 61.8(4) . . ?
B4 C1 B3 61.8(4) . 4 ?
B3 C1 B3 112.5(8) . 4 ?
C8 B7 B6 103.6(8) . . ?
C8 B7 B6 103.6(8) . 4 ?
C8 B7 B5 58.8(4) . 4 ?
C8 B7 B5 58.8(4) . . ?
C8 B7 H7 125.8 . . ?
B6 B7 B6 60.3(7) 4 . ?
B6 B7 H7 122.6 4 . ?
B6 B7 H7 122.6 . . ?
B5 B7 B6 108.6(8) 4 . ?
B5 B7 B6 59.9(4) 4 4 ?
B5 B7 B6 108.6(8) . 4 ?
B5 B7 B6 59.9(4) . . ?
B5 B7 B5 109.3(10) . 4 ?
B5 B7 H7 120.7 . . ?
B5 B7 H7 120.7 4 . ?

_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_cm3
_database_code_depnum_ccdc_archive 'CCDC 1907570'
loop_
_audit_author_name
_audit_author_address
'Duane Choquesillo-Lazarte'
;Laboratorio de Estudios Cristalograficos IACT CSIC
Spain
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;
_audit_creation_date             2016-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H21 B10 I'
_chemical_formula_sum            'C17 H21 B10 I'
_chemical_formula_weight         460.34
_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'

_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        P2(1)/n
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3190(8)
_cell_length_b                   11.7553(6)
_cell_length_c                   18.5808(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.913(3)
_cell_angle_gamma                90
_cell_volume                     2028.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.487
_cell_measurement_theta_min      2.538
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.798
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1269 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.4624.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21455
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.052
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3623
_reflns_number_total             4638
_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       'Bruker Apex3, 2016'
_computing_data_collection       'Bruker Apex3, 2016'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.123
_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)+(0.0344P)²+2.7765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1073
_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
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C24(H24),
 C25(H25), C26(H26)
2.c Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), C8(H8), B9(H9), B10(H10),
 B12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6613(3) 0.3612(3) 0.37655(16) 0.0314(6) Uani 1 1 d . . . . .
B2 B 0.8309(4) 0.4099(3) 0.40745(19) 0.0335(7) Uani 1 1 d . . . . .
H2 H 0.9161 0.3563 0.4345 0.040 Uiso 1 1 calc R . . . .
B3 B 0.6773(4) 0.4485(3) 0.4502(2) 0.0363(8) Uani 1 1 d . . . . .
H3 H 0.6620 0.4207 0.5056 0.044 Uiso 1 1 calc R . . . .
B4 B 0.5301(4) 0.4606(3) 0.3833(2) 0.0413(9) Uani 1 1 d . . . . .
H4 H 0.4192 0.4410 0.3953 0.050 Uiso 1 1 calc R . . . .
B5 B 0.5934(5) 0.4297(4) 0.2989(2) 0.0491(10) Uani 1 1 d . . . . .
H5 H 0.5243 0.3889 0.2553 0.059 Uiso 1 1 calc R . . . .
B6 B 0.7791(4) 0.3970(3) 0.31362(19) 0.0391(8) Uani 1 1 d . . . . .
H6 H 0.8305 0.3346 0.2799 0.047 Uiso 1 1 calc R . . . .
B7 B 0.8061(5) 0.5538(3) 0.4331(2) 0.0407(8) Uani 1 1 d . . . . .
H7 H 0.8734 0.5956 0.4769 0.049 Uiso 1 1 calc R . . . .
C8 C 0.6264(4) 0.5764(3) 0.4138(2) 0.0481(9) Uani 1 1 d . . . . .
H8 H 0.5737 0.6371 0.4481 0.058 Uiso 1 1 calc R . . . .
B9 B 0.5699(6) 0.5715(4) 0.3247(3) 0.0582(12) Uani 1 1 d . . . . .
H9 H 0.4839 0.6254 0.2987 0.070 Uiso 1 1 calc R . . . .
B10 B 0.7226(6) 0.5338(4) 0.2806(2) 0.0532(11) Uani 1 1 d . . . . .
H10 H 0.7375 0.5618 0.2253 0.064 Uiso 1 1 calc R . . . .
B11 B 0.8692(4) 0.5208(3) 0.3477(2) 0.0390(8) Uani 1 1 d . . . . .
I11 I 1.08939(3) 0.55987(3) 0.32725(2) 0.06455(13) Uani 1 1 d . . . . .
B12 B 0.7395(5) 0.6292(4) 0.3541(2) 0.0499(10) Uani 1 1 d . . . . .
H12 H 0.7644 0.7198 0.3470 0.060 Uiso 1 1 calc R . . . .
C13 C 0.6274(4) 0.2341(3) 0.38439(18) 0.0360(7) Uani 1 1 d . . . . .
H13A H 0.5828 0.2077 0.3383 0.043 Uiso 1 1 calc R . . . .
H13B H 0.7183 0.1941 0.3931 0.043 Uiso 1 1 calc R . . . .
C14 C 0.5322(3) 0.1984(2) 0.44211(17) 0.0340(7) Uani 1 1 d . . . . .
C15 C 0.3823(4) 0.1877(3) 0.42516(19) 0.0382(7) Uani 1 1 d . . . . .
C16 C 0.3110(4) 0.2180(3) 0.3566(2) 0.0531(10) Uani 1 1 d . . . . .
H16 H 0.3652 0.2472 0.3211 0.064 Uiso 1 1 calc R . . . .
C17 C 0.1670(5) 0.2054(4) 0.3418(3) 0.0684(13) Uani 1 1 d . . . . .
H17 H 0.1237 0.2280 0.2971 0.082 Uiso 1 1 calc R . . . .
C18 C 0.0828(5) 0.1585(4) 0.3933(3) 0.0732(15) Uani 1 1 d . . . . .
H18 H -0.0153 0.1474 0.3819 0.088 Uiso 1 1 calc R . . . .
C19 C 0.1435(5) 0.1294(4) 0.4594(3) 0.0631(12) Uani 1 1 d . . . . .
H19 H 0.0859 0.0998 0.4934 0.076 Uiso 1 1 calc R . . . .
C20 C 0.2937(4) 0.1431(3) 0.4781(2) 0.0459(9) Uani 1 1 d . . . . .
C21 C 0.3569(4) 0.1126(3) 0.5454(2) 0.0482(9) Uani 1 1 d . . . . .
H21 H 0.2991 0.0827 0.5791 0.058 Uiso 1 1 calc R . . . .
C22 C 0.5041(4) 0.1250(3) 0.56441(19) 0.0423(8) Uani 1 1 d . . . . .
C23 C 0.5677(5) 0.0945(3) 0.6338(2) 0.0572(11) Uani 1 1 d . . . . .
H23 H 0.5093 0.0667 0.6680 0.069 Uiso 1 1 calc R . . . .
C24 C 0.7111(6) 0.1047(4) 0.6517(2) 0.0626(12) Uani 1 1 d . . . . .
H24 H 0.7504 0.0844 0.6976 0.075 Uiso 1 1 calc R . . . .
C25 C 0.7998(5) 0.1463(3) 0.6003(2) 0.0565(10) Uani 1 1 d . . . . .
H25 H 0.8983 0.1529 0.6125 0.068 Uiso 1 1 calc R . . . .
C26 C 0.7450(4) 0.1768(3) 0.5334(2) 0.0432(8) Uani 1 1 d . . . . .
H26 H 0.8067 0.2042 0.5006 0.052 Uiso 1 1 calc R . . . .
C27 C 0.5935(4) 0.1679(2) 0.51142(18) 0.0357(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 B2 1.732(5) . ?
C1 B3 1.707(4) . ?
C1 B4 1.703(5) . ?
C1 B5 1.725(5) . ?
C1 B6 1.723(5) . ?
C1 C13 1.536(4) . ?
B2 H2 1.1000 . ?
B2 B3 1.755(5) . ?
B2 B6 1.775(5) . ?
B2 B7 1.777(5) . ?
B2 B11 1.768(5) . ?
B3 H3 1.1000 . ?
B3 B4 1.776(6) . ?
B3 B7 1.772(6) . ?
B3 C8 1.700(5) . ?
B4 H4 1.1000 . ?
B4 B5 1.761(6) . ?
B4 C8 1.700(6) . ?
B4 B9 1.759(6) . ?
B5 H5 1.1000 . ?
B5 B6 1.771(6) . ?
B5 B9 1.754(7) . ?
B5 B10 1.770(7) . ?
B6 H6 1.1000 . ?
B6 B10 1.785(6) . ?
B6 B11 1.770(5) . ?
B7 H7 1.1000 . ?
B7 C8 1.703(6) . ?
B7 B11 1.781(5) . ?
B7 B12 1.780(6) . ?
C8 H8 1.1000 . ?
C8 B9 1.694(6) . ?
C8 B12 1.711(6) . ?
B9 H9 1.1000 . ?
B9 B10 1.758(7) . ?
B9 B12 1.763(7) . ?
B10 H10 1.1000 . ?
B10 B11 1.776(6) . ?
B10 B12 1.763(7) . ?
B11 I11 2.168(4) . ?
B11 B12 1.768(6) . ?
B12 H12 1.1000 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.509(5) . ?
C14 C15 1.411(5) . ?
C14 C27 1.410(5) . ?
C15 C16 1.431(5) . ?
C15 C20 1.436(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.355(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.402(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.352(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.422(6) . ?
C20 C21 1.382(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(5) . ?
C22 C23 1.418(5) . ?
C22 C27 1.435(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.355(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.403(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.352(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.439(5) . ?

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
B3 C1 B2 61.4(2) . . ?
B3 C1 B5 113.0(3) . . ?
B3 C1 B6 112.3(3) . . ?
B4 C1 B2 112.9(2) . . ?
B4 C1 B3 62.8(2) . . ?
B4 C1 B5 61.8(2) . . ?
B4 C1 B6 112.7(3) . . ?
B5 C1 B2 112.4(3) . . ?
B6 C1 B2 61.8(2) . . ?
B6 C1 B5 61.8(2) . . ?
C13 C1 B2 118.6(3) . . ?
C13 C1 B3 120.9(3) . . ?
C13 C1 B4 120.4(3) . . ?
C13 C1 B5 118.0(3) . . ?
C13 C1 B6 116.7(2) . . ?
C1 B2 H2 124.3 . . ?
C1 B2 B3 58.6(2) . . ?
C1 B2 B6 58.8(2) . . ?
C1 B2 B7 105.5(3) . . ?
C1 B2 B11 105.3(3) . . ?
B3 B2 H2 121.7 . . ?
B3 B2 B6 107.6(3) . . ?
B3 B2 B7 60.2(2) . . ?
B3 B2 B11 108.1(3) . . ?
B6 B2 H2 121.6 . . ?
B6 B2 B7 108.3(3) . . ?
B7 B2 H2 121.9 . . ?
B11 B2 H2 122.2 . . ?
B11 B2 B6 59.9(2) . . ?
B11 B2 B7 60.3(2) . . ?
C1 B3 B2 60.03(19) . . ?
C1 B3 H3 124.2 . . ?
C1 B3 B4 58.5(2) . . ?
C1 B3 B7 106.9(3) . . ?
B2 B3 H3 121.6 . . ?
B2 B3 B4 108.3(3) . . ?
B2 B3 B7 60.5(2) . . ?
B4 B3 H3 121.5 . . ?
B7 B3 H3 121.3 . . ?
B7 B3 B4 108.2(3) . . ?
C8 B3 C1 102.1(3) . . ?
C8 B3 B2 105.0(3) . . ?
C8 B3 H3 125.5 . . ?
C8 B3 B4 58.5(2) . . ?
C8 B3 B7 58.7(2) . . ?
C1 B4 B3 58.72(19) . . ?
C1 B4 H4 124.3 . . ?
C1 B4 B5 59.7(2) . . ?
C1 B4 B9 105.8(3) . . ?
B3 B4 H4 121.6 . . ?
B5 B4 B3 108.0(3) . . ?
B5 B4 H4 122.0 . . ?
C8 B4 C1 102.3(3) . . ?
C8 B4 B3 58.5(2) . . ?
C8 B4 H4 125.3 . . ?
C8 B4 B5 104.7(3) . . ?
C8 B4 B9 58.6(3) . . ?
B9 B4 B3 107.5(3) . . ?
B9 B4 H4 122.1 . . ?
B9 B4 B5 59.8(3) . . ?
C1 B5 B4 58.5(2) . . ?
C1 B5 H5 124.2 . . ?
C1 B5 B6 59.0(2) . . ?
C1 B5 B9 105.1(3) . . ?
C1 B5 B10 106.1(3) . . ?
B4 B5 H5 121.7 . . ?
B4 B5 B6 107.7(3) . . ?
B4 B5 B10 108.3(3) . . ?
B6 B5 H5 121.5 . . ?
B9 B5 B4 60.0(3) . . ?
B9 B5 H5 122.5 . . ?
B9 B5 B6 107.9(3) . . ?
B9 B5 B10 59.9(3) . . ?
B10 B5 H5 121.7 . . ?
B10 B5 B6 60.6(3) . . ?
C1 B6 B2 59.3(2) . . ?
C1 B6 B5 59.2(2) . . ?
C1 B6 H6 123.8 . . ?
C1 B6 B10 105.5(3) . . ?
C1 B6 B11 105.6(2) . . ?
B2 B6 H6 121.4 . . ?
B2 B6 B10 107.9(3) . . ?
B5 B6 B2 108.3(3) . . ?
B5 B6 H6 121.6 . . ?
B5 B6 B10 59.7(3) . . ?
B10 B6 H6 122.4 . . ?
B11 B6 B2 59.8(2) . . ?
B11 B6 B5 107.7(3) . . ?
B11 B6 H6 122.4 . . ?
B11 B6 B10 59.9(2) . . ?
B2 B7 H7 123.0 . . ?
B2 B7 B11 59.6(2) . . ?
B2 B7 B12 107.3(3) . . ?
B3 B7 B2 59.3(2) . . ?
B3 B7 H7 122.0 . . ?
B3 B7 B11 106.8(3) . . ?
B3 B7 B12 107.6(3) . . ?
C8 B7 B2 103.9(3) . . ?
C8 B7 B3 58.5(2) . . ?
C8 B7 H7 125.0 . . ?
C8 B7 B11 103.9(3) . . ?
C8 B7 B12 58.8(2) . . ?
B11 B7 H7 123.1 . . ?
B12 B7 H7 121.6 . . ?
B12 B7 B11 59.5(2) . . ?
B3 C8 B4 63.0(2) . . ?
B3 C8 B7 62.8(2) . . ?
B3 C8 H8 117.8 . . ?
B3 C8 B12 114.4(3) . . ?
B4 C8 B7 115.2(3) . . ?
B4 C8 H8 117.6 . . ?
B4 C8 B12 114.3(3) . . ?
B7 C8 H8 117.3 . . ?
B7 C8 B12 62.9(2) . . ?
B9 C8 B3 114.3(3) . . ?
B9 C8 B4 62.4(3) . . ?
B9 C8 B7 114.7(3) . . ?
B9 C8 H8 118.1 . . ?
B9 C8 B12 62.3(3) . . ?
B12 C8 H8 118.1 . . ?
B4 B9 H9 121.0 . . ?
B4 B9 B12 109.0(3) . . ?
B5 B9 B4 60.2(2) . . ?
B5 B9 H9 122.0 . . ?
B5 B9 B10 60.5(3) . . ?
B5 B9 B12 108.7(3) . . ?
C8 B9 B4 59.0(2) . . ?
C8 B9 B5 105.3(3) . . ?
C8 B9 H9 124.3 . . ?
C8 B9 B10 105.5(3) . . ?
C8 B9 B12 59.3(3) . . ?
B10 B9 B4 108.9(3) . . ?
B10 B9 H9 121.9 . . ?
B10 B9 B12 60.1(3) . . ?
B12 B9 H9 120.9 . . ?
B5 B10 B6 59.8(2) . . ?
B5 B10 H10 121.9 . . ?
B5 B10 B11 107.5(3) . . ?
B6 B10 H10 122.2 . . ?
B9 B10 B5 59.6(3) . . ?
B9 B10 B6 107.1(3) . . ?
B9 B10 H10 122.2 . . ?
B9 B10 B11 107.4(3) . . ?
B9 B10 B12 60.1(3) . . ?
B11 B10 B6 59.6(2) . . ?
B11 B10 H10 122.1 . . ?
B12 B10 B5 108.0(3) . . ?
B12 B10 B6 107.6(3) . . ?
B12 B10 H10 121.6 . . ?
B12 B10 B11 59.9(2) . . ?
B2 B11 B6 60.2(2) . . ?
B2 B11 B7 60.1(2) . . ?
B2 B11 B10 108.7(3) . . ?
B2 B11 I11 120.7(2) . . ?
B2 B11 B12 108.3(3) . . ?
B6 B11 B7 108.4(3) . . ?
B6 B11 B10 60.5(2) . . ?
B6 B11 I11 122.6(2) . . ?
B7 B11 I11 120.0(3) . . ?
B10 B11 B7 108.3(3) . . ?
B10 B11 I11 122.8(2) . . ?
B12 B11 B6 108.1(3) . . ?
B12 B11 B7 60.2(2) . . ?
B12 B11 B10 59.7(3) . . ?
B12 B11 I11 121.4(3) . . ?
B7 B12 H12 121.2 . . ?
C8 B12 B7 58.4(2) . . ?
C8 B12 B9 58.3(3) . . ?
C8 B12 B10 104.6(3) . . ?
C8 B12 B11 104.1(3) . . ?
C8 B12 H12 125.3 . . ?
B9 B12 B7 107.7(3) . . ?
B9 B12 B10 59.8(3) . . ?
B9 B12 B11 107.5(3) . . ?
B9 B12 H12 121.9 . . ?
B10 B12 B7 108.8(3) . . ?
B10 B12 B11 60.4(2) . . ?
B10 B12 H12 121.9 . . ?
B11 B12 B7 60.2(2) . . ?
B11 B12 H12 122.5 . . ?
C1 C13 H13A 107.7 . . ?
C1 C13 H13B 107.7 . . ?
H13A C13 H13B 107.1 . . ?
C14 C13 C1 118.4(2) . . ?
C14 C13 H13A 107.7 . . ?
C14 C13 H13B 107.7 . . ?
C15 C14 C13 119.8(3) . . ?
C27 C14 C13 120.2(3) . . ?
C27 C14 C15 119.8(3) . . ?
C14 C15 C16 123.5(3) . . ?
C14 C15 C20 119.7(3) . . ?
C16 C15 C20 116.8(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.0(4) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(5) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.3(4) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C15 119.0(4) . . ?
C21 C20 C15 119.3(3) . . ?
C21 C20 C19 121.7(4) . . ?
C20 C21 H21 118.8 . . ?
C20 C21 C22 122.4(3) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C23 122.0(4) . . ?
C21 C22 C27 118.6(3) . . ?
C23 C22 C27 119.4(4) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(4) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.7(4) . . ?
C27 C26 H26 119.1 . . ?
C14 C27 C22 120.1(3) . . ?
C14 C27 C26 123.5(3) . . ?
C22 C27 C26 116.4(3) . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
