# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_cm10
_database_code_depnum_ccdc_archive 'CCDC 1853288'
_audit_update_record             
;
2018-07-03 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;
_audit_creation_date             2017-12-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H32 B10'
_chemical_formula_sum            'C32 H32 B10'
_chemical_formula_weight         524.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 '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)/c
_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                   14.9081(4)
_cell_length_b                   18.3536(6)
_cell_length_c                   10.6137(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.673(3)
_cell_angle_gamma                90
_cell_volume                     2853.85(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4522
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      66.67
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1039 before and 0.0471 after correction. The Ratio of minimum to maximum transmission is 0.8537. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16421
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        66.748
_diffrn_reflns_theta_max         66.748
_diffrn_reflns_theta_min         3.016
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3724
_reflns_number_total             4973
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.055
_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)+(0.0943P)²+0.4782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1702
_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), C28(H28A,H28B)
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), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C38(H38),
  C39(H39), C40(H40), C41(H41)
2.c Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B8(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 0.65746(11) 0.16181(9) 0.49927(14) 0.0403(4) Uani 1 1 d . . . . .
B2 B 0.76134(13) 0.19916(11) 0.56379(17) 0.0415(4) Uani 1 1 d . . . . .
H2 H 0.770759 0.250006 0.619538 0.050 Uiso 1 1 calc R . . . .
B3 B 0.71905(13) 0.19927(11) 0.39605(17) 0.0399(4) Uani 1 1 d . . . . .
H3 H 0.700758 0.250205 0.342870 0.048 Uiso 1 1 calc R . . . .
B4 B 0.65653(14) 0.11826(12) 0.35543(19) 0.0460(5) Uani 1 1 d . . . . .
H4 H 0.597179 0.116208 0.276613 0.055 Uiso 1 1 calc R . . . .
B5 B 0.65983(15) 0.06781(12) 0.4983(2) 0.0497(5) Uani 1 1 d . . . . .
H5 H 0.602385 0.032952 0.511946 0.060 Uiso 1 1 calc R . . . .
B6 B 0.72373(14) 0.11808(12) 0.62681(19) 0.0474(5) Uani 1 1 d . . . . .
H6 H 0.707366 0.116044 0.723639 0.057 Uiso 1 1 calc R . . . .
C7 C 0.82868(11) 0.17279(9) 0.45881(15) 0.0410(4) Uani 1 1 d . . . . .
B8 B 0.76999(14) 0.12576(12) 0.32880(19) 0.0461(5) Uani 1 1 d . . . . .
H8 H 0.786039 0.128799 0.231868 0.055 Uiso 1 1 calc R . . . .
B9 B 0.73292(15) 0.04405(13) 0.3913(2) 0.0545(5) Uani 1 1 d . . . . .
H9 H 0.723913 -0.006595 0.334983 0.065 Uiso 1 1 calc R . . . .
B10 B 0.77474(15) 0.04368(13) 0.5604(2) 0.0548(5) Uani 1 1 d . . . . .
H10 H 0.792859 -0.007137 0.613997 0.066 Uiso 1 1 calc R . . . .
B11 B 0.83719(14) 0.12506(12) 0.60074(19) 0.0474(5) Uani 1 1 d . . . . .
H11 H 0.896280 0.127430 0.679922 0.057 Uiso 1 1 calc R . . . .
B12 B 0.84218(15) 0.07989(12) 0.4547(2) 0.0498(5) Uani 1 1 d . . . . .
H12 H 0.905116 0.052946 0.439037 0.060 Uiso 1 1 calc R . . . .
C13 C 0.57127(12) 0.19939(10) 0.52940(16) 0.0473(4) Uani 1 1 d . . . . .
H13A H 0.532920 0.162360 0.557494 0.057 Uiso 1 1 calc R . . . .
H13B H 0.589965 0.232394 0.600821 0.057 Uiso 1 1 calc R . . . .
C14 C 0.51402(11) 0.24177(10) 0.42140(16) 0.0454(4) Uani 1 1 d . . . . .
C15 C 0.44264(12) 0.20666(11) 0.33717(18) 0.0510(5) Uani 1 1 d . . . . .
C16 C 0.41794(14) 0.13232(12) 0.3501(2) 0.0621(5) Uani 1 1 d . . . . .
H16 H 0.450189 0.104880 0.417170 0.075 Uiso 1 1 calc R . . . .
C17 C 0.34870(16) 0.10046(15) 0.2673(2) 0.0770(7) Uani 1 1 d . . . . .
H17 H 0.333515 0.052153 0.279482 0.092 Uiso 1 1 calc R . . . .
C18 C 0.29981(17) 0.13992(18) 0.1634(3) 0.0870(8) Uani 1 1 d . . . . .
H18 H 0.253449 0.117326 0.105982 0.104 Uiso 1 1 calc R . . . .
C19 C 0.31996(16) 0.21047(18) 0.1467(2) 0.0801(7) Uani 1 1 d . . . . .
H19 H 0.287355 0.235904 0.077274 0.096 Uiso 1 1 calc R . . . .
C20 C 0.39022(13) 0.24687(13) 0.23334(19) 0.0593(5) Uani 1 1 d . . . . .
C21 C 0.40662(14) 0.32054(14) 0.2218(2) 0.0648(6) Uani 1 1 d . . . . .
H21 H 0.371847 0.346388 0.154694 0.078 Uiso 1 1 calc R . . . .
C22 C 0.47364(13) 0.35735(12) 0.30769(19) 0.0562(5) Uani 1 1 d . . . . .
C23 C 0.48787(17) 0.43378(14) 0.2994(2) 0.0724(7) Uani 1 1 d . . . . .
H23 H 0.452668 0.460002 0.233106 0.087 Uiso 1 1 calc R . . . .
C24 C 0.55105(19) 0.46910(13) 0.3850(3) 0.0791(7) Uani 1 1 d . . . . .
H24 H 0.557610 0.519310 0.379256 0.095 Uiso 1 1 calc R . . . .
C25 C 0.60710(17) 0.42978(13) 0.4832(2) 0.0707(6) Uani 1 1 d . . . . .
H25 H 0.651286 0.454135 0.541469 0.085 Uiso 1 1 calc R . . . .
C26 C 0.59719(14) 0.35689(12) 0.4936(2) 0.0583(5) Uani 1 1 d . . . . .
H26 H 0.635846 0.331978 0.558200 0.070 Uiso 1 1 calc R . . . .
C27 C 0.52932(12) 0.31703(10) 0.40856(17) 0.0476(4) Uani 1 1 d . . . . .
C28 C 0.90660(12) 0.22184(10) 0.43057(16) 0.0465(4) Uani 1 1 d . . . . .
H28A H 0.950383 0.190961 0.398976 0.056 Uiso 1 1 calc R . . . .
H28B H 0.881133 0.254592 0.361415 0.056 Uiso 1 1 calc R . . . .
C29 C 0.95832(11) 0.26747(10) 0.53900(16) 0.0451(4) Uani 1 1 d . . . . .
C30 C 1.03329(12) 0.23715(11) 0.62329(17) 0.0503(5) Uani 1 1 d . . . . .
C31 C 1.06396(13) 0.16419(13) 0.6130(2) 0.0633(6) Uani 1 1 d . . . . .
H31 H 1.034422 0.134912 0.546606 0.076 Uiso 1 1 calc R . . . .
C32 C 1.13522(16) 0.13633(15) 0.6978(3) 0.0781(7) Uani 1 1 d . . . . .
H32 H 1.153913 0.088623 0.688310 0.094 Uiso 1 1 calc R . . . .
C33 C 1.18117(16) 0.17927(18) 0.8003(3) 0.0857(8) Uani 1 1 d . . . . .
H33 H 1.228884 0.159303 0.859032 0.103 Uiso 1 1 calc R . . . .
C34 C 1.15624(15) 0.24877(16) 0.8131(2) 0.0759(7) Uani 1 1 d . . . . .
H34 H 1.187132 0.276435 0.880929 0.091 Uiso 1 1 calc R . . . .
C35 C 1.08309(12) 0.28103(13) 0.72461(18) 0.0567(5) Uani 1 1 d . . . . .
C36 C 1.06011(13) 0.35380(13) 0.73396(19) 0.0597(5) Uani 1 1 d . . . . .
H36 H 1.093501 0.382132 0.798795 0.072 Uiso 1 1 calc R . . . .
C37 C 0.98884(13) 0.38544(11) 0.64948(18) 0.0517(5) Uani 1 1 d . . . . .
C38 C 0.96709(16) 0.46100(12) 0.6571(2) 0.0661(6) Uani 1 1 d . . . . .
H38 H 1.001050 0.489554 0.721089 0.079 Uiso 1 1 calc R . . . .
C39 C 0.89856(17) 0.49167(13) 0.5737(2) 0.0720(6) Uani 1 1 d . . . . .
H39 H 0.886356 0.541142 0.579200 0.086 Uiso 1 1 calc R . . . .
C40 C 0.84560(16) 0.44904(13) 0.4784(2) 0.0670(6) Uani 1 1 d . . . . .
H40 H 0.798025 0.470467 0.421398 0.080 Uiso 1 1 calc R . . . .
C41 C 0.86277(14) 0.37697(11) 0.46831(18) 0.0552(5) Uani 1 1 d . . . . .
H41 H 0.825735 0.349876 0.405117 0.066 Uiso 1 1 calc R . . . .
C42 C 0.93541(11) 0.34149(10) 0.55094(16) 0.0453(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 1.716(3) . ?
C1 B3 1.700(2) . ?
C1 B4 1.721(2) . ?
C1 B5 1.726(3) . ?
C1 B6 1.720(2) . ?
C1 C13 1.543(2) . ?
B2 H2 1.1000 . ?
B2 B3 1.775(3) . ?
B2 B6 1.765(3) . ?
B2 C7 1.702(2) . ?
B2 B11 1.766(3) . ?
B3 H3 1.1000 . ?
B3 B4 1.765(3) . ?
B3 C7 1.717(2) . ?
B3 B8 1.763(3) . ?
B4 H4 1.1000 . ?
B4 B5 1.769(3) . ?
B4 B8 1.771(3) . ?
B4 B9 1.771(3) . ?
B5 H5 1.1000 . ?
B5 B6 1.772(3) . ?
B5 B9 1.767(3) . ?
B5 B10 1.774(3) . ?
B6 H6 1.1000 . ?
B6 B10 1.772(3) . ?
B6 B11 1.768(3) . ?
C7 B8 1.723(2) . ?
C7 B11 1.727(2) . ?
C7 B12 1.719(3) . ?
C7 C28 1.542(2) . ?
B8 H8 1.1000 . ?
B8 B9 1.769(3) . ?
B8 B12 1.766(3) . ?
B9 H9 1.1000 . ?
B9 B10 1.787(3) . ?
B9 B12 1.770(3) . ?
B10 H10 1.1000 . ?
B10 B11 1.770(3) . ?
B10 B12 1.769(3) . ?
B11 H11 1.1000 . ?
B11 B12 1.772(3) . ?
B12 H12 1.1000 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.512(2) . ?
C14 C15 1.412(3) . ?
C14 C27 1.411(3) . ?
C15 C16 1.426(3) . ?
C15 C20 1.432(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.358(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.405(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.348(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.425(3) . ?
C20 C21 1.384(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.396(3) . ?
C22 C23 1.424(3) . ?
C22 C27 1.433(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.348(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.408(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.353(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.427(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.514(2) . ?
C29 C30 1.410(3) . ?
C29 C42 1.412(3) . ?
C30 C31 1.426(3) . ?
C30 C35 1.435(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.358(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.413(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.343(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.429(3) . ?
C35 C36 1.387(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.385(3) . ?
C37 C38 1.430(3) . ?
C37 C42 1.439(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.345(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.400(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.355(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.419(3) . ?

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 C1 B4 113.45(13) . . ?
B2 C1 B5 112.57(13) . . ?
B2 C1 B6 61.82(11) . . ?
B3 C1 B2 62.63(10) . . ?
B3 C1 B4 62.13(11) . . ?
B3 C1 B5 112.72(13) . . ?
B3 C1 B6 113.33(13) . . ?
B4 C1 B5 61.77(11) . . ?
B6 C1 B4 112.99(14) . . ?
B6 C1 B5 61.89(12) . . ?
C13 C1 B2 117.60(14) . . ?
C13 C1 B3 121.52(14) . . ?
C13 C1 B4 121.41(14) . . ?
C13 C1 B5 117.84(14) . . ?
C13 C1 B6 115.12(13) . . ?
C1 B2 H2 124.7 . . ?
C1 B2 B3 58.23(10) . . ?
C1 B2 B6 59.19(11) . . ?
C1 B2 B11 105.93(14) . . ?
B3 B2 H2 121.6 . . ?
B6 B2 H2 122.0 . . ?
B6 B2 B3 107.59(14) . . ?
B6 B2 B11 60.12(11) . . ?
C7 B2 C1 102.90(13) . . ?
C7 B2 H2 124.1 . . ?
C7 B2 B3 59.13(10) . . ?
C7 B2 B6 106.00(14) . . ?
C7 B2 B11 59.70(10) . . ?
B11 B2 H2 121.4 . . ?
B11 B2 B3 108.51(14) . . ?
C1 B3 B2 59.14(10) . . ?
C1 B3 H3 124.2 . . ?
C1 B3 B4 59.53(10) . . ?
C1 B3 C7 102.97(12) . . ?
C1 B3 B8 106.03(14) . . ?
B2 B3 H3 121.6 . . ?
B4 B3 B2 108.50(13) . . ?
B4 B3 H3 121.4 . . ?
C7 B3 B2 58.32(10) . . ?
C7 B3 H3 124.6 . . ?
C7 B3 B4 106.14(14) . . ?
C7 B3 B8 59.34(10) . . ?
B8 B3 B2 107.79(14) . . ?
B8 B3 H3 121.8 . . ?
B8 B3 B4 60.27(11) . . ?
C1 B4 B3 58.33(10) . . ?
C1 B4 H4 124.3 . . ?
C1 B4 B5 59.24(11) . . ?
C1 B4 B8 104.74(14) . . ?
C1 B4 B9 105.49(14) . . ?
B3 B4 H4 121.9 . . ?
B3 B4 B5 107.57(14) . . ?
B3 B4 B8 59.80(11) . . ?
B3 B4 B9 107.81(15) . . ?
B5 B4 H4 121.6 . . ?
B5 B4 B8 107.55(14) . . ?
B5 B4 B9 59.89(12) . . ?
B8 B4 H4 122.6 . . ?
B9 B4 H4 122.1 . . ?
B9 B4 B8 59.94(12) . . ?
C1 B5 B4 58.99(11) . . ?
C1 B5 H5 124.3 . . ?
C1 B5 B6 58.89(11) . . ?
C1 B5 B9 105.45(14) . . ?
C1 B5 B10 105.47(15) . . ?
B4 B5 H5 121.2 . . ?
B4 B5 B6 108.24(15) . . ?
B4 B5 B10 108.70(15) . . ?
B6 B5 H5 121.5 . . ?
B6 B5 B10 59.96(13) . . ?
B9 B5 B4 60.10(12) . . ?
B9 B5 H5 121.9 . . ?
B9 B5 B6 108.40(15) . . ?
B9 B5 B10 60.61(13) . . ?
B10 B5 H5 121.8 . . ?
C1 B6 B2 58.98(10) . . ?
C1 B6 B5 59.22(11) . . ?
C1 B6 H6 123.8 . . ?
C1 B6 B10 105.83(14) . . ?
C1 B6 B11 105.65(13) . . ?
B2 B6 B5 108.09(14) . . ?
B2 B6 H6 121.6 . . ?
B2 B6 B10 108.00(14) . . ?
B2 B6 B11 59.96(11) . . ?
B5 B6 H6 121.4 . . ?
B5 B6 B10 60.08(13) . . ?
B10 B6 H6 122.1 . . ?
B11 B6 B5 108.10(15) . . ?
B11 B6 H6 122.2 . . ?
B11 B6 B10 60.00(12) . . ?
B2 C7 B3 62.56(10) . . ?
B2 C7 B8 113.15(13) . . ?
B2 C7 B11 61.98(11) . . ?
B2 C7 B12 112.64(13) . . ?
B3 C7 B8 61.66(11) . . ?
B3 C7 B11 113.14(13) . . ?
B3 C7 B12 112.24(14) . . ?
B8 C7 B11 112.88(14) . . ?
B12 C7 B8 61.75(11) . . ?
B12 C7 B11 61.90(12) . . ?
C28 C7 B2 121.20(14) . . ?
C28 C7 B3 117.16(14) . . ?
C28 C7 B8 115.21(13) . . ?
C28 C7 B11 121.96(14) . . ?
C28 C7 B12 118.56(14) . . ?
B3 B8 B4 59.94(11) . . ?
B3 B8 H8 121.6 . . ?
B3 B8 B9 107.99(14) . . ?
B3 B8 B12 107.85(14) . . ?
B4 B8 H8 122.2 . . ?
C7 B8 B3 59.01(10) . . ?
C7 B8 B4 105.63(13) . . ?
C7 B8 H8 123.9 . . ?
C7 B8 B9 105.77(14) . . ?
C7 B8 B12 59.01(11) . . ?
B9 B8 B4 60.03(12) . . ?
B9 B8 H8 122.1 . . ?
B12 B8 B4 107.97(14) . . ?
B12 B8 H8 121.6 . . ?
B12 B8 B9 60.08(12) . . ?
B4 B9 H9 121.6 . . ?
B4 B9 B10 108.05(15) . . ?
B5 B9 B4 60.01(11) . . ?
B5 B9 B8 107.72(15) . . ?
B5 B9 H9 122.0 . . ?
B5 B9 B10 59.88(12) . . ?
B5 B9 B12 107.33(15) . . ?
B8 B9 B4 60.03(12) . . ?
B8 B9 H9 121.8 . . ?
B8 B9 B10 107.74(15) . . ?
B8 B9 B12 59.87(12) . . ?
B10 B9 H9 121.8 . . ?
B12 B9 B4 107.81(16) . . ?
B12 B9 H9 122.1 . . ?
B12 B9 B10 59.64(12) . . ?
B5 B10 B9 59.51(12) . . ?
B5 B10 H10 122.1 . . ?
B6 B10 B5 59.95(12) . . ?
B6 B10 B9 107.52(15) . . ?
B6 B10 H10 122.0 . . ?
B9 B10 H10 122.0 . . ?
B11 B10 B5 107.92(15) . . ?
B11 B10 B6 59.90(12) . . ?
B11 B10 B9 108.06(15) . . ?
B11 B10 H10 121.5 . . ?
B12 B10 B5 107.08(15) . . ?
B12 B10 B6 107.41(15) . . ?
B12 B10 B9 59.70(13) . . ?
B12 B10 H10 122.2 . . ?
B12 B10 B11 60.09(12) . . ?
B2 B11 B6 59.92(11) . . ?
B2 B11 B10 108.04(15) . . ?
B2 B11 H11 121.9 . . ?
B2 B11 B12 107.16(14) . . ?
B6 B11 B10 60.09(12) . . ?
B6 B11 H11 122.5 . . ?
B6 B11 B12 107.42(15) . . ?
C7 B11 B2 58.32(10) . . ?
C7 B11 B6 104.79(13) . . ?
C7 B11 B10 105.45(15) . . ?
C7 B11 H11 124.4 . . ?
C7 B11 B12 58.82(11) . . ?
B10 B11 H11 122.0 . . ?
B10 B11 B12 59.92(13) . . ?
B12 B11 H11 122.0 . . ?
C7 B12 B8 59.24(11) . . ?
C7 B12 B9 105.94(14) . . ?
C7 B12 B10 105.87(14) . . ?
C7 B12 B11 59.28(11) . . ?
C7 B12 H12 123.9 . . ?
B8 B12 B9 60.06(12) . . ?
B8 B12 B10 108.70(15) . . ?
B8 B12 B11 108.69(14) . . ?
B8 B12 H12 121.2 . . ?
B9 B12 B11 108.75(15) . . ?
B9 B12 H12 121.8 . . ?
B10 B12 B9 60.66(13) . . ?
B10 B12 B11 59.99(12) . . ?
B10 B12 H12 121.8 . . ?
B11 B12 H12 121.2 . . ?
C1 C13 H13A 108.1 . . ?
C1 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C14 C13 C1 116.60(13) . . ?
C14 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
C15 C14 C13 119.91(17) . . ?
C27 C14 C13 119.89(16) . . ?
C27 C14 C15 120.14(17) . . ?
C14 C15 C16 123.60(18) . . ?
C14 C15 C20 119.46(19) . . ?
C16 C15 C20 116.94(19) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 121.9(2) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(2) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C15 119.1(2) . . ?
C21 C20 C15 119.42(19) . . ?
C21 C20 C19 121.5(2) . . ?
C20 C21 H21 118.9 . . ?
C20 C21 C22 122.17(19) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C23 122.2(2) . . ?
C21 C22 C27 118.9(2) . . ?
C23 C22 C27 118.9(2) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.7(2) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 122.1(2) . . ?
C27 C26 H26 119.0 . . ?
C14 C27 C22 119.74(18) . . ?
C14 C27 C26 123.33(17) . . ?
C26 C27 C22 116.91(19) . . ?
C7 C28 H28A 107.8 . . ?
C7 C28 H28B 107.8 . . ?
H28A C28 H28B 107.1 . . ?
C29 C28 C7 118.10(13) . . ?
C29 C28 H28A 107.8 . . ?
C29 C28 H28B 107.8 . . ?
C30 C29 C28 119.75(17) . . ?
C30 C29 C42 119.95(17) . . ?
C42 C29 C28 120.18(16) . . ?
C29 C30 C31 123.36(19) . . ?
C29 C30 C35 119.54(19) . . ?
C31 C30 C35 117.10(18) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.7(2) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.5(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.2(2) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C30 119.1(2) . . ?
C36 C35 C30 119.58(18) . . ?
C36 C35 C34 121.4(2) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.84(19) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C38 121.7(2) . . ?
C36 C37 C42 119.39(19) . . ?
C38 C37 C42 118.94(19) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.4(2) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 119.9(2) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.9(2) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C42 122.2(2) . . ?
C42 C41 H41 118.9 . . ?
C29 C42 C37 119.59(17) . . ?
C29 C42 C41 123.75(17) . . ?
C41 C42 C37 116.64(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT094_cm10                
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.32 Report
RESPONSE: This alert is due to a Q peak that is not assigned to any
element. However, a close inspection of the electron density reveals that 
such residual density is likely not from any unaccounted atom types.
;
_vrf_PLAT097_cm10                
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.83 eA-3  
RESPONSE: See PLAT094_cm10
;
####################################################################### 
# 
# 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_cm5
_database_code_depnum_ccdc_archive 'CCDC 1853289'
_audit_update_record             
;
2018-07-03 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;
_audit_creation_date             2017-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H31 B10 I'
_chemical_formula_sum            'C32 H31 B10 I'
_chemical_formula_weight         650.57
_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           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'

_cell_length_a                   18.808(3)
_cell_length_b                   9.1786(13)
_cell_length_c                   18.193(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3140.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.360
_cell_measurement_theta_min      2.469
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0896 before and 0.0671 after correction. The Ratio of minimum to maximum transmission is 0.6844. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60749
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         2.166
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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         0.933
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                6152
_reflns_number_total             7417
_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 V8.38A (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         0.899
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 2527 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7417
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.044
_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)+(0.0378P)²+0.0282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0724
_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:
 C2(H2A,H2B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C13(H13), C14(H14), C15(H15),
 C16(H16), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C33(H33), C34(H34),
  C35(H35), C36(H36)
2.c Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B6(H6A), B7(H7A), B11(H11), B12(H12),
 B13(H13A), B14(H14A), B16(H16A), B17(H17)
;
_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 0.500000 0.69689(6) 0.66866(3) 0.06731(17) Uani 1 2 d S T P . .
C1 C 0.42904(17) 0.2536(4) 0.5548(2) 0.0300(8) Uani 1 1 d . . . . .
B1 B 0.500000 0.1383(7) 0.5575(4) 0.0333(13) Uani 1 2 d S T P . .
H1 H 0.500000 0.027422 0.534637 0.040 Uiso 1 2 calc RS T P . .
C2 C 0.36186(19) 0.1926(4) 0.5164(2) 0.0335(9) Uani 1 1 d . . . . .
H2A H 0.375804 0.156388 0.468385 0.040 Uiso 1 1 calc R . . . .
H2B H 0.345026 0.109908 0.544613 0.040 Uiso 1 1 calc R . . . .
B2 B 0.500000 0.2945(7) 0.5006(3) 0.0294(12) Uani 1 2 d S T P . .
H2 H 0.499999 0.285628 0.440295 0.035 Uiso 1 2 calc RS T P . .
C3 C 0.3006(2) 0.2958(5) 0.5059(3) 0.0365(10) Uani 1 1 d . . . . .
B3 B 0.4528(2) 0.4323(5) 0.5450(2) 0.0323(9) Uani 1 1 d . . . . .
H3 H 0.421638 0.513708 0.514531 0.039 Uiso 1 1 calc R . . . .
C4 C 0.2956(2) 0.3808(4) 0.4417(3) 0.0378(10) Uani 1 1 d . . . . .
B4 B 0.4235(2) 0.3618(5) 0.6309(3) 0.0368(10) Uani 1 1 d . . . . .
H4 H 0.373447 0.397989 0.656217 0.044 Uiso 1 1 calc R . . . .
C5 C 0.3490(2) 0.3809(6) 0.3851(3) 0.0490(12) Uani 1 1 d . . . . .
H5 H 0.388607 0.321273 0.390223 0.059 Uiso 1 1 calc R . . . .
B5 B 0.500000 0.4738(8) 0.6266(4) 0.0406(15) Uani 1 2 d S T P . .
C6 C 0.3429(3) 0.4653(6) 0.3249(4) 0.0627(14) Uani 1 1 d . . . . .
H6 H 0.378947 0.464853 0.289906 0.075 Uiso 1 1 calc R . . . .
B6 B 0.500000 0.3203(8) 0.6857(4) 0.0400(15) Uani 1 2 d S T P . .
H6A H 0.499999 0.329789 0.745993 0.048 Uiso 1 2 calc RS T P . .
C7 C 0.2824(4) 0.5547(6) 0.3143(4) 0.078(2) Uani 1 1 d . . . . .
H7 H 0.278498 0.611301 0.272054 0.094 Uiso 1 1 calc R . . . .
B7 B 0.5485(2) 0.1778(5) 0.6369(3) 0.0393(11) Uani 1 1 d . . . . .
H7A H 0.580388 0.094876 0.665552 0.047 Uiso 1 1 calc R . . . .
C8 C 0.2322(4) 0.5575(6) 0.3634(4) 0.078(2) Uani 1 1 d . . . . .
H8 H 0.193275 0.617886 0.355418 0.093 Uiso 1 1 calc R . . . .
C9 C 0.2341(3) 0.4713(5) 0.4301(4) 0.0532(14) Uani 1 1 d . . . . .
C10 C 0.1818(3) 0.4739(6) 0.4816(4) 0.0614(16) Uani 1 1 d . . . . .
H10 H 0.142280 0.532691 0.473548 0.074 Uiso 1 1 calc R . . . .
C11 C 0.1850(3) 0.3927(6) 0.5454(4) 0.0621(17) Uani 1 1 d . . . . .
C12 C 0.2458(2) 0.3002(5) 0.5591(3) 0.0406(12) Uani 1 1 d . . . . .
C13 C 0.1299(3) 0.3947(7) 0.6007(5) 0.087(3) Uani 1 1 d . . . . .
H13 H 0.091628 0.457513 0.594364 0.104 Uiso 1 1 calc R . . . .
C14 C 0.1314(4) 0.3106(8) 0.6603(6) 0.096(3) Uani 1 1 d . . . . .
H14 H 0.093324 0.310727 0.692928 0.115 Uiso 1 1 calc R . . . .
C15 C 0.1913(3) 0.2211(8) 0.6739(4) 0.0752(19) Uani 1 1 d . . . . .
H15 H 0.192824 0.164026 0.716142 0.090 Uiso 1 1 calc R . . . .
C16 C 0.2473(3) 0.2176(6) 0.6251(3) 0.0544(14) Uani 1 1 d . . . . .
H16 H 0.286768 0.160209 0.635622 0.065 Uiso 1 1 calc R . . . .
I11 I 0.000000 0.54686(4) 0.33076(2) 0.05190(12) Uani 1 2 d S T P . .
B11 B 0.000000 1.1159(6) 0.4311(4) 0.0342(13) Uani 1 2 d S T P . .
H11 H 0.000000 1.227819 0.452722 0.041 Uiso 1 2 calc RS T P . .
B12 B 0.0460(2) 1.0674(5) 0.3501(2) 0.0364(11) Uani 1 1 d . . . . .
H12 H 0.076827 1.148183 0.318775 0.044 Uiso 1 1 calc R . . . .
B13 B 0.0760(2) 0.8861(5) 0.3605(2) 0.0340(9) Uani 1 1 d . . . . .
H13A H 0.126155 0.848375 0.335964 0.041 Uiso 1 1 calc R . . . .
B14 B 0.0474(2) 0.8213(4) 0.4474(2) 0.0327(9) Uani 1 1 d . . . . .
H14A H 0.078630 0.741804 0.479101 0.039 Uiso 1 1 calc R . . . .
B15 B 0.000000 0.7733(7) 0.3674(4) 0.0321(13) Uani 1 2 d S T P . .
B16 B 0.000000 0.9265(8) 0.3054(4) 0.0405(16) Uani 1 2 d S T P . .
H16A H 0.000000 0.914130 0.245232 0.049 Uiso 1 2 calc RS T P . .
B17 B 0.000000 0.9656(7) 0.4892(3) 0.0308(12) Uani 1 2 d S T P . .
H17 H 0.000000 0.980515 0.549233 0.037 Uiso 1 2 calc RS T P . .
C21 C 0.07103(16) 1.0001(4) 0.4352(2) 0.0312(8) Uani 1 1 d . . . . .
C22 C 0.1390(2) 1.0617(4) 0.4713(3) 0.0380(10) Uani 1 1 d . . . . .
H22A H 0.155860 1.141739 0.441151 0.046 Uiso 1 1 calc R . . . .
H22B H 0.125988 1.101914 0.518701 0.046 Uiso 1 1 calc R . . . .
C23 C 0.2002(2) 0.9571(5) 0.4828(3) 0.0387(10) Uani 1 1 d . . . . .
C24 C 0.2562(3) 0.9488(5) 0.4302(3) 0.0484(13) Uani 1 1 d . . . . .
C25 C 0.2561(3) 1.0266(7) 0.3632(3) 0.0576(15) Uani 1 1 d . . . . .
H25 H 0.217260 1.084608 0.351244 0.069 Uiso 1 1 calc R . . . .
C26 C 0.3120(4) 1.0179(9) 0.3157(4) 0.087(2) Uani 1 1 d . . . . .
H26 H 0.311010 1.069390 0.271665 0.104 Uiso 1 1 calc R . . . .
C27 C 0.3715(3) 0.9309(9) 0.3334(7) 0.100(3) Uani 1 1 d . . . . .
H27 H 0.409132 0.924592 0.300399 0.120 Uiso 1 1 calc R . . . .
C28 C 0.3746(3) 0.8578(8) 0.3963(5) 0.085(2) Uani 1 1 d . . . . .
H28 H 0.415192 0.804543 0.407800 0.103 Uiso 1 1 calc R . . . .
C29 C 0.3164(2) 0.8602(6) 0.4464(4) 0.0568(15) Uani 1 1 d . . . . .
C30 C 0.3206(3) 0.7836(6) 0.5108(5) 0.073(2) Uani 1 1 d . . . . .
H30 H 0.360608 0.727068 0.520234 0.088 Uiso 1 1 calc R . . . .
C31 C 0.2650(3) 0.7892(6) 0.5634(4) 0.0606(18) Uani 1 1 d . . . . .
C32 C 0.2046(3) 0.8782(5) 0.5490(3) 0.0488(12) Uani 1 1 d . . . . .
C33 C 0.2696(4) 0.7063(7) 0.6302(5) 0.083(2) Uani 1 1 d . . . . .
H33 H 0.309096 0.648658 0.640041 0.100 Uiso 1 1 calc R . . . .
C34 C 0.2153(5) 0.7141(8) 0.6780(6) 0.108(3) Uani 1 1 d . . . . .
H34 H 0.217857 0.659230 0.720901 0.130 Uiso 1 1 calc R . . . .
C35 C 0.1557(4) 0.7997(8) 0.6668(5) 0.091(2) Uani 1 1 d . . . . .
H35 H 0.119430 0.802706 0.701527 0.109 Uiso 1 1 calc R . . . .
C36 C 0.1511(3) 0.8795(7) 0.6037(3) 0.0611(14) Uani 1 1 d . . . . .
H36 H 0.111136 0.937259 0.596282 0.073 Uiso 1 1 calc R . . . .


_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 B5 2.186(7) . ?
C1 B1 1.704(5) . ?
C1 C2 1.549(5) . ?
C1 B2 1.702(5) . ?
C1 B3 1.709(5) . ?
C1 B4 1.707(6) . ?
C1 B7 1.702(6) 4_655 ?
B1 H1 1.1000 . ?
B1 B2 1.769(8) . ?
B1 B7 1.746(7) . ?
B1 B7 1.746(7) 4_655 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.504(5) . ?
B2 H2 1.1000 . ?
B2 B3 1.743(7) . ?
B2 B3 1.743(7) 4_655 ?
C3 C4 1.408(7) . ?
C3 C12 1.414(7) . ?
B3 B3 1.774(7) 4_655 ?
B3 H3 1.1000 . ?
B3 B4 1.779(6) . ?
B3 B5 1.771(7) . ?
C4 C5 1.437(6) . ?
C4 C9 1.440(6) . ?
B4 H4 1.1000 . ?
B4 B5 1.769(6) . ?
B4 B6 1.791(6) . ?
B4 B7 1.773(7) 4_655 ?
C5 H5 0.9300 . ?
C5 C6 1.346(8) . ?
B5 B6 1.772(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.417(8) . ?
B6 H6A 1.1000 . ?
B6 B7 1.825(7) . ?
B6 B7 1.825(7) 4_655 ?
C7 H7 0.9300 . ?
C7 C8 1.300(10) . ?
B7 B7 1.824(9) 4_655 ?
B7 H7A 1.1000 . ?
C8 H8 0.9300 . ?
C8 C9 1.449(10) . ?
C9 C10 1.360(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(9) . ?
C11 C12 1.446(7) . ?
C11 C13 1.444(9) . ?
C12 C16 1.420(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.331(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.416(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(8) . ?
C16 H16 0.9300 . ?
I11 B15 2.182(6) . ?
B11 H11 1.1000 . ?
B11 B12 1.766(7) . ?
B11 B12 1.766(7) 4 ?
B11 B17 1.738(9) . ?
B11 C21 1.709(5) . ?
B11 C21 1.709(5) 4 ?
B12 B12 1.732(9) 4 ?
B12 H12 1.1000 . ?
B12 B13 1.768(6) . ?
B12 B16 1.757(8) . ?
B12 C21 1.732(6) . ?
B13 H13A 1.1000 . ?
B13 B14 1.772(6) . ?
B13 B15 1.769(6) . ?
B13 B16 1.785(6) . ?
B13 C21 1.718(6) . ?
B14 B14 1.782(8) 4 ?
B14 H14A 1.1000 . ?
B14 B15 1.763(7) . ?
B14 B17 1.769(7) . ?
B14 C21 1.715(6) . ?
B15 B16 1.802(9) . ?
B16 H16A 1.1000 . ?
B17 H17 1.1000 . ?
B17 C21 1.688(5) . ?
B17 C21 1.688(5) 4 ?
C21 C22 1.543(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.514(6) . ?
C23 C24 1.425(7) . ?
C23 C32 1.409(7) . ?
C24 C25 1.413(8) . ?
C24 C29 1.424(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.412(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.328(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.425(9) . ?
C29 C30 1.369(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.420(9) . ?
C31 C32 1.423(7) . ?
C31 C33 1.435(10) . ?
C32 C36 1.414(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.344(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.384(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.364(10) . ?
C36 H36 0.9300 . ?

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 B3 113.2(3) . . ?
B1 C1 B4 112.6(3) . . ?
C2 C1 B1 115.3(3) . . ?
C2 C1 B2 117.2(3) . . ?
C2 C1 B3 120.9(3) . . ?
C2 C1 B4 121.8(3) . . ?
C2 C1 B7 116.8(3) . 4_655 ?
B2 C1 B1 62.6(3) . . ?
B2 C1 B3 61.5(3) . . ?
B2 C1 B4 112.9(3) . . ?
B2 C1 B7 113.8(3) . 4_655 ?
B4 C1 B3 62.8(2) . . ?
B7 C1 B1 61.7(3) 4_655 . ?
B7 C1 B3 114.8(3) 4_655 . ?
B7 C1 B4 62.7(3) 4_655 . ?
C1 B1 C1 103.1(4) . 4_655 ?
C1 B1 H1 124.3 4_655 . ?
C1 B1 H1 124.3 . . ?
C1 B1 B2 58.6(2) 4_655 . ?
C1 B1 B2 58.6(2) . . ?
C1 B1 B7 107.7(4) 4_655 4_655 ?
C1 B1 B7 59.1(3) 4_655 . ?
C1 B1 B7 107.7(4) . . ?
C1 B1 B7 59.1(3) . 4_655 ?
B2 B1 H1 121.9 . . ?
B7 B1 H1 120.4 . . ?
B7 B1 H1 120.4 4_655 . ?
B7 B1 B2 108.5(4) . . ?
B7 B1 B2 108.5(4) 4_655 . ?
B7 B1 B7 63.0(4) 4_655 . ?
C1 C2 H2A 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.3 . . ?
C3 C2 C1 117.0(3) . . ?
C3 C2 H2A 108.0 . . ?
C3 C2 H2B 108.0 . . ?
C1 B2 C1 103.3(4) . 4_655 ?
C1 B2 B1 58.8(2) 4_655 . ?
C1 B2 B1 58.8(2) . . ?
C1 B2 H2 124.2 4_655 . ?
C1 B2 H2 124.2 . . ?
C1 B2 B3 59.5(2) . . ?
C1 B2 B3 106.9(4) 4_655 . ?
C1 B2 B3 59.5(2) 4_655 4_655 ?
C1 B2 B3 106.9(4) . 4_655 ?
B1 B2 H2 121.6 . . ?
B3 B2 B1 108.4(4) 4_655 . ?
B3 B2 B1 108.4(4) . . ?
B3 B2 H2 121.1 4_655 . ?
B3 B2 H2 121.1 . . ?
B3 B2 B3 61.2(3) . 4_655 ?
C4 C3 C2 120.3(4) . . ?
C4 C3 C12 120.3(4) . . ?
C12 C3 C2 119.3(4) . . ?
C1 B3 B2 59.1(2) . . ?
C1 B3 B3 105.18(17) . 4_655 ?
C1 B3 H3 124.4 . . ?
C1 B3 B4 58.6(2) . . ?
C1 B3 B5 104.5(4) . . ?
B2 B3 B3 59.40(17) . 4_655 ?
B2 B3 H3 122.1 . . ?
B2 B3 B4 107.5(3) . . ?
B2 B3 B5 106.8(3) . . ?
B3 B3 H3 122.2 4_655 . ?
B3 B3 B4 108.03(18) 4_655 . ?
B4 B3 H3 121.6 . . ?
B5 B3 B3 59.94(17) . 4_655 ?
B5 B3 H3 122.9 . . ?
B5 B3 B4 59.8(3) . . ?
C3 C4 C5 123.3(4) . . ?
C3 C4 C9 119.7(5) . . ?
C5 C4 C9 117.0(5) . . ?
C1 B4 B3 58.7(2) . . ?
C1 B4 H4 124.5 . . ?
C1 B4 B5 104.6(3) . . ?
C1 B4 B6 106.2(3) . . ?
C1 B4 B7 58.5(3) . 4_655 ?
B3 B4 H4 121.6 . . ?
B3 B4 B6 108.5(3) . . ?
B5 B4 B3 59.9(3) . . ?
B5 B4 H4 122.7 . . ?
B5 B4 B6 59.7(3) . . ?
B5 B4 B7 108.4(3) . 4_655 ?
B6 B4 H4 121.3 . . ?
B7 B4 B3 108.0(3) 4_655 . ?
B7 B4 H4 121.0 4_655 . ?
B7 B4 B6 61.6(3) 4_655 . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5 119.2 . . ?
B3 B5 I1 119.7(4) 4_655 . ?
B3 B5 I1 119.7(4) . . ?
B3 B5 B3 60.1(3) 4_655 . ?
B3 B5 B6 109.7(4) . . ?
B3 B5 B6 109.7(4) 4_655 . ?
B4 B5 I1 121.9(3) 4_655 . ?
B4 B5 I1 121.9(3) . . ?
B4 B5 B3 108.6(4) . 4_655 ?
B4 B5 B3 108.6(4) 4_655 . ?
B4 B5 B3 60.3(2) . . ?
B4 B5 B3 60.3(2) 4_655 4_655 ?
B4 B5 B4 108.8(5) 4_655 . ?
B4 B5 B6 60.8(3) 4_655 . ?
B4 B5 B6 60.8(3) . . ?
B6 B5 I1 122.1(4) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(6) . . ?
C7 C6 H6 119.6 . . ?
B4 B6 B4 106.8(5) 4_655 . ?
B4 B6 H6A 122.6 4_655 . ?
B4 B6 H6A 122.6 . . ?
B4 B6 B7 106.4(4) 4_655 4_655 ?
B4 B6 B7 58.7(2) . 4_655 ?
B4 B6 B7 106.4(4) . . ?
B4 B6 B7 58.7(2) 4_655 . ?
B5 B6 B4 59.5(3) . 4_655 ?
B5 B6 B4 59.5(3) . . ?
B5 B6 H6A 122.8 . . ?
B5 B6 B7 105.9(4) . . ?
B5 B6 B7 105.9(4) . 4_655 ?
B7 B6 H6A 122.8 4_655 . ?
B7 B6 H6A 122.8 . . ?
B7 B6 B7 59.9(4) 4_655 . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(6) . . ?
C8 C7 H7 120.0 . . ?
C1 B7 B1 59.2(3) 4_655 . ?
C1 B7 B4 58.8(3) 4_655 4_655 ?
C1 B7 B6 104.9(4) 4_655 . ?
C1 B7 B7 104.39(19) 4_655 4_655 ?
C1 B7 H7A 124.3 4_655 . ?
B1 B7 B4 107.5(4) . 4_655 ?
B1 B7 B6 106.9(3) . . ?
B1 B7 B7 58.52(19) . 4_655 ?
B1 B7 H7A 122.2 . . ?
B4 B7 B6 59.7(3) 4_655 . ?
B4 B7 B7 107.26(19) 4_655 4_655 ?
B4 B7 H7A 121.8 4_655 . ?
B6 B7 H7A 122.6 . . ?
B7 B7 B6 60.03(18) 4_655 . ?
B7 B7 H7A 123.1 4_655 . ?
C7 C8 H8 118.4 . . ?
C7 C8 C9 123.1(6) . . ?
C9 C8 H8 118.4 . . ?
C4 C9 C8 117.3(6) . . ?
C10 C9 C4 119.4(5) . . ?
C10 C9 C8 123.3(6) . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.6(5) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 C13 123.2(6) . . ?
C13 C11 C12 117.1(6) . . ?
C3 C12 C11 118.4(5) . . ?
C3 C12 C16 123.3(5) . . ?
C16 C12 C11 118.3(5) . . ?
C11 C13 H13 118.5 . . ?
C14 C13 C11 123.0(7) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(7) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(8) . . ?
C16 C15 H15 119.7 . . ?
C12 C16 H16 119.4 . . ?
C15 C16 C12 121.2(6) . . ?
C15 C16 H16 119.4 . . ?
B12 B11 H11 122.2 4 . ?
B12 B11 H11 122.2 . . ?
B12 B11 B12 58.7(4) . 4 ?
B17 B11 H11 121.6 . . ?
B17 B11 B12 107.9(4) . 4 ?
B17 B11 B12 107.9(4) . . ?
C21 B11 H11 124.4 . . ?
C21 B11 H11 124.4 4 . ?
C21 B11 B12 59.8(2) 4 4 ?
C21 B11 B12 105.3(4) 4 . ?
C21 B11 B12 59.8(2) . . ?
C21 B11 B12 105.3(4) . 4 ?
C21 B11 B17 58.6(2) 4 . ?
C21 B11 B17 58.6(2) . . ?
C21 B11 C21 102.8(4) . 4 ?
B11 B12 H12 121.4 . . ?
B11 B12 B13 107.7(3) . . ?
B12 B12 B11 60.64(19) 4 . ?
B12 B12 H12 121.8 4 . ?
B12 B12 B13 108.6(2) 4 . ?
B12 B12 B16 60.47(19) 4 . ?
B12 B12 C21 105.74(19) 4 . ?
B13 B12 H12 121.5 . . ?
B16 B12 B11 109.3(3) . . ?
B16 B12 H12 121.0 . . ?
B16 B12 B13 60.9(3) . . ?
C21 B12 B11 58.5(2) . . ?
C21 B12 H12 124.1 . . ?
C21 B12 B13 58.8(2) . . ?
C21 B12 B16 106.6(3) . . ?
B12 B13 H13A 121.7 . . ?
B12 B13 B14 108.4(3) . . ?
B12 B13 B15 107.5(3) . . ?
B12 B13 B16 59.3(3) . . ?
B14 B13 H13A 121.2 . . ?
B14 B13 B16 109.1(3) . . ?
B15 B13 H13A 122.5 . . ?
B15 B13 B14 59.7(3) . . ?
B15 B13 B16 60.9(3) . . ?
B16 B13 H13A 121.6 . . ?
C21 B13 B12 59.6(2) . . ?
C21 B13 H13A 124.0 . . ?
C21 B13 B14 58.8(2) . . ?
C21 B13 B15 104.9(3) . . ?
C21 B13 B16 105.9(3) . . ?
B13 B14 B14 107.68(19) . 4 ?
B13 B14 H14A 121.8 . . ?
B14 B14 H14A 122.3 4 . ?
B15 B14 B13 60.0(3) . . ?
B15 B14 B14 59.66(16) . 4 ?
B15 B14 H14A 122.5 . . ?
B15 B14 B17 106.7(3) . . ?
B17 B14 B13 106.6(3) . . ?
B17 B14 B14 59.76(16) . 4 ?
B17 B14 H14A 122.7 . . ?
C21 B14 B13 59.0(2) . . ?
C21 B14 B14 105.04(16) . 4 ?
C21 B14 H14A 124.3 . . ?
C21 B14 B15 105.3(3) . . ?
C21 B14 B17 57.9(2) . . ?
B13 B15 I11 122.4(2) 4 . ?
B13 B15 I11 122.4(2) . . ?
B13 B15 B13 107.8(4) 4 . ?
B13 B15 B16 60.0(2) . . ?
B13 B15 B16 60.0(2) 4 . ?
B14 B15 I11 119.3(3) 4 . ?
B14 B15 I11 119.3(3) . . ?
B14 B15 B13 108.7(4) 4 . ?
B14 B15 B13 60.2(2) 4 4 ?
B14 B15 B13 60.2(2) . . ?
B14 B15 B13 108.7(4) . 4 ?
B14 B15 B14 60.7(3) . 4 ?
B14 B15 B16 108.8(4) 4 . ?
B14 B15 B16 108.8(4) . . ?
B16 B15 I11 123.5(4) . . ?
B12 B16 B12 59.1(4) . 4 ?
B12 B16 B13 106.7(4) . 4 ?
B12 B16 B13 106.7(4) 4 . ?
B12 B16 B13 59.9(2) 4 4 ?
B12 B16 B13 59.9(2) . . ?
B12 B16 B15 106.5(4) . . ?
B12 B16 B15 106.5(4) 4 . ?
B12 B16 H16A 122.5 4 . ?
B12 B16 H16A 122.5 . . ?
B13 B16 B13 106.4(4) 4 . ?
B13 B16 B15 59.1(2) 4 . ?
B13 B16 B15 59.1(2) . . ?
B13 B16 H16A 122.5 4 . ?
B13 B16 H16A 122.5 . . ?
B15 B16 H16A 122.8 . . ?
B11 B17 B14 109.4(4) . . ?
B11 B17 B14 109.4(4) . 4 ?
B11 B17 H17 120.3 . . ?
B14 B17 B14 60.5(3) . 4 ?
B14 B17 H17 121.3 4 . ?
B14 B17 H17 121.3 . . ?
C21 B17 B11 59.8(2) . . ?
C21 B17 B11 59.8(2) 4 . ?
C21 B17 B14 106.8(4) 4 . ?
C21 B17 B14 59.4(2) . . ?
C21 B17 B14 59.4(2) 4 4 ?
C21 B17 B14 106.8(4) . 4 ?
C21 B17 H17 123.7 . . ?
C21 B17 H17 123.7 4 . ?
C21 B17 C21 104.6(4) . 4 ?
B11 C21 B12 61.7(3) . . ?
B11 C21 B13 112.8(3) . . ?
B11 C21 B14 113.5(3) . . ?
B13 C21 B12 61.6(2) . . ?
B14 C21 B12 112.7(3) . . ?
B14 C21 B13 62.2(3) . . ?
B17 C21 B11 61.5(3) . . ?
B17 C21 B12 111.9(3) . . ?
B17 C21 B13 112.9(3) . . ?
B17 C21 B14 62.6(3) . . ?
C22 C21 B11 116.0(3) . . ?
C22 C21 B12 118.3(3) . . ?
C22 C21 B13 120.9(3) . . ?
C22 C21 B14 120.7(3) . . ?
C22 C21 B17 118.5(3) . . ?
C21 C22 H22A 108.0 . . ?
C21 C22 H22B 108.0 . . ?
H22A C22 H22B 107.2 . . ?
C23 C22 C21 117.2(3) . . ?
C23 C22 H22A 108.0 . . ?
C23 C22 H22B 108.0 . . ?
C24 C23 C22 120.2(4) . . ?
C32 C23 C22 119.3(4) . . ?
C32 C23 C24 120.3(4) . . ?
C25 C24 C23 123.5(5) . . ?
C25 C24 C29 117.9(5) . . ?
C29 C24 C23 118.6(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.1(6) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(8) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(8) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(6) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 119.2(6) . . ?
C30 C29 C24 121.1(5) . . ?
C30 C29 C28 119.6(6) . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.1(5) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 119.0(6) . . ?
C30 C31 C33 120.5(6) . . ?
C32 C31 C33 120.5(6) . . ?
C23 C32 C31 120.0(5) . . ?
C23 C32 C36 123.7(4) . . ?
C36 C32 C31 116.3(5) . . ?
C31 C33 H33 120.9 . . ?
C34 C33 C31 118.3(7) . . ?
C34 C33 H33 120.9 . . ?
C33 C34 H34 118.3 . . ?
C33 C34 C35 123.4(8) . . ?
C35 C34 H34 118.3 . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.7(8) . . ?
C36 C35 H35 120.7 . . ?
C32 C36 H36 118.6 . . ?
C35 C36 C32 122.8(6) . . ?
C35 C36 H36 118.6 . . ?

_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_cm6t
_database_code_depnum_ccdc_archive 'CCDC 1853290'
_audit_update_record             
;
2018-07-03 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;
_audit_creation_date             2018-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H30 B10 I2'
_chemical_formula_sum            'C32 H30 B10 I2'
_chemical_formula_weight         776.46
_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                   13.111(4)
_cell_length_b                   12.617(3)
_cell_length_c                   19.401(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.596(9)
_cell_angle_gamma                90
_cell_volume                     3206.0(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2314
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.492
_cell_measurement_theta_min      2.442
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    1.985
_exptl_absorpt_correction_T_max  0.745553
_exptl_absorpt_correction_T_min  0.333087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1402 before and 0.0974 after correction.
 The Ratio of minimum to maximum transmission is 0.47.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 27601 reflections, Rint = 0.0789
 (12518 with I > 3sig(I), Rint = 0.0646)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5689
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.241
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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                4918
_reflns_number_total             5689
_reflns_special_details          
;
 _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 v8.34A (Bruker, 2013)'
_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         1.204
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.040
_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)+(0.0887P)²+16.9048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1655
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8364(12)
 0.1636(12)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C28(H28A,H28B)
3.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), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C38(H38),
  C39(H39), C40(H40), C41(H41)
3.c Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B8(H8), 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
B2 B 0.4243(7) 0.4128(7) 0.2744(4) 0.0203(17) Uani 1 1 d . . . . .
H2 H 0.375220 0.483249 0.277276 0.024 Uiso 1 1 calc R . . . .
B3 B 0.5589(8) 0.4241(7) 0.2659(5) 0.027(2) Uani 1 1 d . . . . .
H3 H 0.596254 0.501909 0.262681 0.032 Uiso 1 1 calc R . . . .
B4 B 0.6014(7) 0.3133(7) 0.2193(4) 0.0245(19) Uani 1 1 d . . . . .
H4 H 0.666292 0.318647 0.185488 0.029 Uiso 1 1 calc R . . . .
B5 B 0.4920(7) 0.2338(7) 0.1975(4) 0.0225(19) Uani 1 1 d . . . . .
H5 H 0.486538 0.187884 0.149269 0.027 Uiso 1 1 calc R . . . .
B6 B 0.3839(7) 0.2953(7) 0.2309(5) 0.0261(19) Uani 1 1 d . . . . .
H6 H 0.308268 0.289425 0.204188 0.031 Uiso 1 1 calc R . . . .
B8 B 0.6172(7) 0.3151(7) 0.3106(4) 0.0221(18) Uani 1 1 d . . . . .
H8 H 0.692773 0.322540 0.337154 0.027 Uiso 1 1 calc R . . . .
B9 B 0.5767(7) 0.1972(7) 0.2683(4) 0.0230(19) Uani 1 1 d . . . . .
B10 B 0.4410(8) 0.1860(7) 0.2743(5) 0.028(2) Uani 1 1 d . . . . .
B11 B 0.3999(8) 0.2976(7) 0.3214(5) 0.0249(19) Uani 1 1 d . . . . .
H11 H 0.334637 0.293830 0.355017 0.030 Uiso 1 1 calc R . . . .
B12 B 0.5187(7) 0.2355(7) 0.3447(4) 0.0235(19) Uani 1 1 d . . . . .
H12 H 0.530235 0.190990 0.393174 0.028 Uiso 1 1 calc R . . . .
C1 C 0.4825(6) 0.3703(6) 0.2012(4) 0.0214(16) Uani 1 1 d . . . . .
C7 C 0.5088(6) 0.3709(6) 0.3392(3) 0.0208(16) Uani 1 1 d . . . . .
C13 C 0.4573(7) 0.4297(7) 0.1339(4) 0.0295(19) Uani 1 1 d . . . . .
H13A H 0.445603 0.377267 0.097826 0.035 Uiso 1 1 calc R . . . .
H13B H 0.393231 0.466695 0.139026 0.035 Uiso 1 1 calc R . . . .
C14 C 0.5327(6) 0.5084(7) 0.1087(4) 0.0282(18) Uani 1 1 d . . . . .
C15 C 0.6076(7) 0.4754(7) 0.0627(4) 0.035(2) Uani 1 1 d . . . . .
C16 C 0.6154(8) 0.3697(8) 0.0374(4) 0.039(2) Uani 1 1 d . . . . .
H16 H 0.571642 0.318261 0.053512 0.047 Uiso 1 1 calc R . . . .
C17 C 0.6841(10) 0.3415(10) -0.0091(5) 0.058(3) Uani 1 1 d . . . . .
H17 H 0.685508 0.272323 -0.025528 0.069 Uiso 1 1 calc R . . . .
C18 C 0.7545(10) 0.4181(11) -0.0331(6) 0.064(4) Uani 1 1 d . . . . .
H18 H 0.802423 0.397805 -0.064440 0.077 Uiso 1 1 calc R . . . .
C19 C 0.7524(9) 0.5180(10) -0.0112(6) 0.056(3) Uani 1 1 d . . . . .
H19 H 0.799852 0.566341 -0.026586 0.067 Uiso 1 1 calc R . . . .
C20 C 0.6772(7) 0.5519(7) 0.0360(5) 0.038(2) Uani 1 1 d . . . . .
C21 C 0.6713(7) 0.6563(8) 0.0568(5) 0.042(2) Uani 1 1 d . . . . .
H21 H 0.718904 0.704592 0.041469 0.050 Uiso 1 1 calc R . . . .
C22 C 0.5971(7) 0.6914(7) 0.0996(4) 0.034(2) Uani 1 1 d . . . . .
C23 C 0.5874(9) 0.8010(8) 0.1158(5) 0.046(2) Uani 1 1 d . . . . .
H23 H 0.633442 0.849243 0.098520 0.055 Uiso 1 1 calc R . . . .
C24 C 0.5144(10) 0.8355(8) 0.1549(5) 0.055(3) Uani 1 1 d . . . . .
H24 H 0.509829 0.907411 0.164956 0.066 Uiso 1 1 calc R . . . .
C25 C 0.4423(9) 0.7631(8) 0.1818(5) 0.050(3) Uani 1 1 d . . . . .
H25 H 0.389828 0.788367 0.208007 0.060 Uiso 1 1 calc R . . . .
C26 C 0.4502(8) 0.6574(7) 0.1694(4) 0.037(2) Uani 1 1 d . . . . .
H26 H 0.404588 0.610862 0.188822 0.044 Uiso 1 1 calc R . . . .
C27 C 0.5272(7) 0.6166(7) 0.1269(4) 0.0312(19) Uani 1 1 d . . . . .
C28 C 0.5110(6) 0.4410(6) 0.4046(4) 0.0228(16) Uani 1 1 d . . . . .
H28A H 0.525970 0.513130 0.390970 0.027 Uiso 1 1 calc R . . . .
H28B H 0.443113 0.441055 0.422460 0.027 Uiso 1 1 calc R . . . .
C29 C 0.5862(6) 0.4105(6) 0.4630(4) 0.0236(17) Uani 1 1 d . . . . .
C30 C 0.6829(7) 0.4601(6) 0.4689(4) 0.0275(18) Uani 1 1 d . . . . .
C31 C 0.7208(8) 0.5320(7) 0.4188(4) 0.037(2) Uani 1 1 d . . . . .
H31 H 0.681147 0.545282 0.378768 0.044 Uiso 1 1 calc R . . . .
C32 C 0.8122(8) 0.5813(8) 0.4278(5) 0.042(2) Uani 1 1 d . . . . .
H32 H 0.833766 0.628025 0.394350 0.051 Uiso 1 1 calc R . . . .
C33 C 0.8747(8) 0.5626(8) 0.4872(5) 0.045(2) Uani 1 1 d . . . . .
H33 H 0.937065 0.597201 0.493223 0.053 Uiso 1 1 calc R . . . .
C34 C 0.8444(7) 0.4948(8) 0.5351(5) 0.042(2) Uani 1 1 d . . . . .
H34 H 0.886656 0.482638 0.574043 0.050 Uiso 1 1 calc R . . . .
C35 C 0.7501(7) 0.4411(7) 0.5282(4) 0.0313(19) Uani 1 1 d . . . . .
C36 C 0.7172(7) 0.3716(8) 0.5786(4) 0.038(2) Uani 1 1 d . . . . .
H36 H 0.760353 0.357993 0.616926 0.046 Uiso 1 1 calc R . . . .
C37 C 0.6228(8) 0.3222(7) 0.5739(4) 0.036(2) Uani 1 1 d . . . . .
C38 C 0.5894(9) 0.2568(10) 0.6284(5) 0.056(3) Uani 1 1 d . . . . .
H38 H 0.633044 0.244918 0.666728 0.067 Uiso 1 1 calc R . . . .
C39 C 0.4971(9) 0.2124(9) 0.6258(5) 0.056(3) Uani 1 1 d . . . . .
H39 H 0.477396 0.169162 0.661609 0.067 Uiso 1 1 calc R . . . .
C40 C 0.4302(8) 0.2309(9) 0.5691(5) 0.049(3) Uani 1 1 d . . . . .
H40 H 0.365633 0.200312 0.567891 0.059 Uiso 1 1 calc R . . . .
C41 C 0.4577(7) 0.2927(7) 0.5156(4) 0.036(2) Uani 1 1 d . . . . .
H41 H 0.411790 0.302987 0.478186 0.043 Uiso 1 1 calc R . . . .
C42 C 0.5553(6) 0.3417(6) 0.5158(4) 0.0259(18) Uani 1 1 d . . . . .
I9 I 0.67420(5) 0.05920(5) 0.27011(3) 0.0434(2) Uani 1 1 d . . . . .
I10 I 0.35946(5) 0.03753(5) 0.27771(3) 0.0418(2) 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
B2 H2 1.1000 . ?
B2 B3 1.786(14) . ?
B2 B6 1.775(12) . ?
B2 B11 1.753(12) . ?
B2 C1 1.728(11) . ?
B2 C7 1.722(11) . ?
B3 H3 1.1000 . ?
B3 B4 1.769(13) . ?
B3 B8 1.779(12) . ?
B3 C1 1.711(11) . ?
B3 C7 1.729(12) . ?
B4 H4 1.1000 . ?
B4 B5 1.785(13) . ?
B4 B8 1.773(11) . ?
B4 B9 1.783(12) . ?
B4 C1 1.738(12) . ?
B5 H5 1.1000 . ?
B5 B6 1.764(13) . ?
B5 B9 1.788(11) . ?
B5 B10 1.767(13) . ?
B5 C1 1.728(11) . ?
B6 H6 1.1000 . ?
B6 B10 1.765(13) . ?
B6 B11 1.760(12) . ?
B6 C1 1.722(12) . ?
B8 H8 1.1000 . ?
B8 B9 1.768(12) . ?
B8 B12 1.786(13) . ?
B8 C7 1.702(11) . ?
B9 B10 1.794(14) . ?
B9 B12 1.763(12) . ?
B9 I9 2.159(9) . ?
B10 B11 1.776(12) . ?
B10 B12 1.780(12) . ?
B10 I10 2.160(9) . ?
B11 H11 1.1000 . ?
B11 B12 1.784(13) . ?
B11 C7 1.723(12) . ?
B12 H12 1.1000 . ?
B12 C7 1.715(11) . ?
C1 C13 1.529(10) . ?
C7 C28 1.546(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.499(12) . ?
C14 C15 1.418(13) . ?
C14 C27 1.412(12) . ?
C15 C16 1.427(13) . ?
C15 C20 1.441(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.351(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.428(18) . ?
C18 H18 0.9300 . ?
C18 C19 1.331(18) . ?
C19 H19 0.9300 . ?
C19 C20 1.440(15) . ?
C20 C21 1.382(14) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(14) . ?
C22 C23 1.426(14) . ?
C22 C27 1.433(12) . ?
C23 H23 0.9300 . ?
C23 C24 1.322(16) . ?
C24 H24 0.9300 . ?
C24 C25 1.431(16) . ?
C25 H25 0.9300 . ?
C25 C26 1.360(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.428(13) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.517(11) . ?
C29 C30 1.414(12) . ?
C29 C42 1.416(11) . ?
C30 C31 1.434(12) . ?
C30 C35 1.438(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.355(14) . ?
C32 H32 0.9300 . ?
C32 C33 1.403(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.336(15) . ?
C34 H34 0.9300 . ?
C34 C35 1.410(13) . ?
C35 C36 1.395(13) . ?
C36 H36 0.9300 . ?
C36 C37 1.385(14) . ?
C37 C38 1.426(14) . ?
C37 C42 1.422(12) . ?
C38 H38 0.9300 . ?
C38 C39 1.332(16) . ?
C39 H39 0.9300 . ?
C39 C40 1.394(14) . ?
C40 H40 0.9300 . ?
C40 C41 1.360(13) . ?
C41 H41 0.9300 . ?
C41 C42 1.422(12) . ?

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 B2 H2 121.5 . . ?
B6 B2 H2 122.5 . . ?
B6 B2 B3 107.3(6) . . ?
B11 B2 H2 121.5 . . ?
B11 B2 B3 108.6(6) . . ?
B11 B2 B6 59.8(5) . . ?
C1 B2 H2 125.0 . . ?
C1 B2 B3 58.3(5) . . ?
C1 B2 B6 58.9(5) . . ?
C1 B2 B11 105.6(6) . . ?
C7 B2 H2 124.7 . . ?
C7 B2 B3 59.0(5) . . ?
C7 B2 B6 105.0(6) . . ?
C7 B2 B11 59.4(5) . . ?
C7 B2 C1 102.2(6) . . ?
B2 B3 H3 121.4 . . ?
B4 B3 B2 108.6(6) . . ?
B4 B3 H3 121.7 . . ?
B4 B3 B8 60.0(5) . . ?
B8 B3 B2 107.3(6) . . ?
B8 B3 H3 122.4 . . ?
C1 B3 B2 59.2(5) . . ?
C1 B3 H3 124.0 . . ?
C1 B3 B4 59.9(5) . . ?
C1 B3 B8 106.0(6) . . ?
C1 B3 C7 102.6(6) . . ?
C7 B3 B2 58.6(5) . . ?
C7 B3 H3 125.5 . . ?
C7 B3 B4 104.7(6) . . ?
C7 B3 B8 58.0(5) . . ?
B3 B4 H4 121.8 . . ?
B3 B4 B5 107.3(7) . . ?
B3 B4 B8 60.3(5) . . ?
B3 B4 B9 107.9(6) . . ?
B5 B4 H4 121.9 . . ?
B8 B4 H4 122.4 . . ?
B8 B4 B5 107.5(6) . . ?
B8 B4 B9 59.6(5) . . ?
B9 B4 H4 122.2 . . ?
B9 B4 B5 60.2(5) . . ?
C1 B4 B3 58.4(5) . . ?
C1 B4 H4 124.4 . . ?
C1 B4 B5 58.7(5) . . ?
C1 B4 B8 105.1(6) . . ?
C1 B4 B9 105.4(6) . . ?
B4 B5 H5 121.2 . . ?
B4 B5 B9 59.9(5) . . ?
B6 B5 B4 108.4(6) . . ?
B6 B5 H5 121.5 . . ?
B6 B5 B9 108.2(6) . . ?
B6 B5 B10 60.0(5) . . ?
B9 B5 H5 122.1 . . ?
B10 B5 B4 108.8(6) . . ?
B10 B5 H5 121.7 . . ?
B10 B5 B9 60.6(5) . . ?
C1 B5 B4 59.3(5) . . ?
C1 B5 H5 123.9 . . ?
C1 B5 B6 59.1(5) . . ?
C1 B5 B9 105.6(6) . . ?
C1 B5 B10 105.9(6) . . ?
B2 B6 H6 121.6 . . ?
B5 B6 B2 108.4(6) . . ?
B5 B6 H6 121.3 . . ?
B5 B6 B10 60.1(5) . . ?
B10 B6 B2 108.3(6) . . ?
B10 B6 H6 121.7 . . ?
B11 B6 B2 59.5(5) . . ?
B11 B6 B5 108.2(6) . . ?
B11 B6 H6 122.3 . . ?
B11 B6 B10 60.5(5) . . ?
C1 B6 B2 59.2(5) . . ?
C1 B6 B5 59.4(5) . . ?
C1 B6 H6 123.7 . . ?
C1 B6 B10 106.3(7) . . ?
C1 B6 B11 105.5(6) . . ?
B3 B8 H8 121.3 . . ?
B3 B8 B12 108.3(6) . . ?
B4 B8 B3 59.7(5) . . ?
B4 B8 H8 122.1 . . ?
B4 B8 B12 108.0(6) . . ?
B9 B8 B3 108.1(6) . . ?
B9 B8 B4 60.5(5) . . ?
B9 B8 H8 122.3 . . ?
B9 B8 B12 59.5(5) . . ?
B12 B8 H8 121.7 . . ?
C7 B8 B3 59.5(5) . . ?
C7 B8 B4 105.7(6) . . ?
C7 B8 H8 124.0 . . ?
C7 B8 B9 105.2(6) . . ?
C7 B8 B12 58.9(5) . . ?
B4 B9 B5 60.0(5) . . ?
B4 B9 B10 107.7(6) . . ?
B4 B9 I9 123.3(6) . . ?
B5 B9 B10 59.1(5) . . ?
B5 B9 I9 124.5(5) . . ?
B8 B9 B4 59.9(5) . . ?
B8 B9 B5 107.6(6) . . ?
B8 B9 B10 108.3(6) . . ?
B8 B9 I9 120.4(5) . . ?
B10 B9 I9 121.6(6) . . ?
B12 B9 B4 108.6(6) . . ?
B12 B9 B5 107.4(6) . . ?
B12 B9 B8 60.8(5) . . ?
B12 B9 B10 60.0(5) . . ?
B12 B9 I9 119.0(5) . . ?
B5 B10 B9 60.3(5) . . ?
B5 B10 B11 107.4(6) . . ?
B5 B10 B12 107.6(7) . . ?
B5 B10 I10 121.9(5) . . ?
B6 B10 B5 59.9(5) . . ?
B6 B10 B9 108.0(7) . . ?
B6 B10 B11 59.6(5) . . ?
B6 B10 B12 107.9(6) . . ?
B6 B10 I10 119.5(6) . . ?
B9 B10 I10 124.3(6) . . ?
B11 B10 B9 107.2(6) . . ?
B11 B10 B12 60.2(5) . . ?
B11 B10 I10 120.7(6) . . ?
B12 B10 B9 59.1(5) . . ?
B12 B10 I10 123.2(6) . . ?
B2 B11 B6 60.7(5) . . ?
B2 B11 B10 108.8(6) . . ?
B2 B11 H11 120.7 . . ?
B2 B11 B12 108.5(7) . . ?
B6 B11 B10 59.9(5) . . ?
B6 B11 H11 122.0 . . ?
B6 B11 B12 108.0(6) . . ?
B10 B11 H11 122.2 . . ?
B10 B11 B12 60.0(5) . . ?
B12 B11 H11 121.6 . . ?
C7 B11 B2 59.4(5) . . ?
C7 B11 B6 105.6(6) . . ?
C7 B11 B10 105.1(7) . . ?
C7 B11 H11 124.3 . . ?
C7 B11 B12 58.5(5) . . ?
B8 B12 H12 122.1 . . ?
B9 B12 B8 59.7(5) . . ?
B9 B12 B10 60.8(5) . . ?
B9 B12 B11 108.2(6) . . ?
B9 B12 H12 122.0 . . ?
B10 B12 B8 108.1(6) . . ?
B10 B12 B11 59.8(5) . . ?
B10 B12 H12 121.9 . . ?
B11 B12 B8 107.3(6) . . ?
B11 B12 H12 121.7 . . ?
C7 B12 B8 58.1(5) . . ?
C7 B12 B9 104.8(6) . . ?
C7 B12 B10 105.2(6) . . ?
C7 B12 B11 59.0(5) . . ?
C7 B12 H12 124.7 . . ?
B2 C1 B4 112.8(6) . . ?
B2 C1 B5 112.3(6) . . ?
B3 C1 B2 62.6(5) . . ?
B3 C1 B4 61.7(5) . . ?
B3 C1 B5 112.6(6) . . ?
B3 C1 B6 113.3(6) . . ?
B5 C1 B4 62.0(5) . . ?
B6 C1 B2 61.9(5) . . ?
B6 C1 B4 112.6(6) . . ?
B6 C1 B5 61.5(5) . . ?
C13 C1 B2 117.6(6) . . ?
C13 C1 B3 121.9(6) . . ?
C13 C1 B4 122.2(7) . . ?
C13 C1 B5 117.8(6) . . ?
C13 C1 B6 114.7(6) . . ?
B2 C7 B3 62.3(5) . . ?
B2 C7 B11 61.2(5) . . ?
B8 C7 B2 114.1(6) . . ?
B8 C7 B3 62.5(5) . . ?
B8 C7 B11 114.2(6) . . ?
B8 C7 B12 63.0(5) . . ?
B11 C7 B3 112.7(6) . . ?
B12 C7 B2 113.3(6) . . ?
B12 C7 B3 114.0(6) . . ?
B12 C7 B11 62.5(5) . . ?
C28 C7 B2 114.3(6) . . ?
C28 C7 B3 117.3(6) . . ?
C28 C7 B8 121.3(6) . . ?
C28 C7 B11 117.2(6) . . ?
C28 C7 B12 121.4(6) . . ?
C1 C13 H13A 107.6 . . ?
C1 C13 H13B 107.6 . . ?
H13A C13 H13B 107.0 . . ?
C14 C13 C1 118.9(7) . . ?
C14 C13 H13A 107.6 . . ?
C14 C13 H13B 107.6 . . ?
C15 C14 C13 119.7(8) . . ?
C27 C14 C13 121.1(8) . . ?
C27 C14 C15 119.0(8) . . ?
C14 C15 C16 123.6(9) . . ?
C14 C15 C20 119.9(8) . . ?
C16 C15 C20 116.4(9) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.4(10) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(11) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(10) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(11) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 119.6(10) . . ?
C21 C20 C15 119.2(9) . . ?
C21 C20 C19 121.2(10) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.1(9) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C23 121.0(9) . . ?
C21 C22 C27 119.4(9) . . ?
C23 C22 C27 119.5(9) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.3(10) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(10) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(10) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.2(9) . . ?
C27 C26 H26 119.4 . . ?
C14 C27 C22 120.2(8) . . ?
C14 C27 C26 122.6(8) . . ?
C26 C27 C22 117.2(8) . . ?
C7 C28 H28A 108.0 . . ?
C7 C28 H28B 108.0 . . ?
H28A C28 H28B 107.3 . . ?
C29 C28 C7 117.0(6) . . ?
C29 C28 H28A 108.0 . . ?
C29 C28 H28B 108.0 . . ?
C30 C29 C28 119.9(7) . . ?
C30 C29 C42 119.8(7) . . ?
C42 C29 C28 119.9(7) . . ?
C29 C30 C31 124.2(8) . . ?
C29 C30 C35 120.4(8) . . ?
C31 C30 C35 115.4(8) . . ?
C30 C31 H31 118.8 . . ?
C32 C31 C30 122.3(8) . . ?
C32 C31 H31 118.8 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(9) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(9) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.0(9) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C30 119.8(8) . . ?
C36 C35 C30 117.9(8) . . ?
C36 C35 C34 122.2(8) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 C35 122.7(8) . . ?
C37 C36 H36 118.7 . . ?
C36 C37 C38 121.0(9) . . ?
C36 C37 C42 119.8(8) . . ?
C42 C37 C38 119.1(9) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(9) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.8(9) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.3(10) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.1(9) . . ?
C42 C41 H41 119.5 . . ?
C29 C42 C37 119.4(8) . . ?
C29 C42 C41 123.4(7) . . ?
C37 C42 C41 117.1(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8364(12)
2 0.1636(12)

