# Electronic Supplementary Material (ESI) for ChemComm.
# 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_TCB
_audit_block_doi                 10.5517/ccdc.csd.cc23fyp6
_database_code_depnum_ccdc_archive 'CCDC 1949828'
loop_
_audit_author_name
_audit_author_address
'Kang Mun Lee'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H54 B20'
_chemical_formula_weight         654.95

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   7.7938(16)
_cell_length_b                   19.374(3)
_cell_length_c                   13.085(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.646(7)
_cell_angle_gamma                90
_cell_volume                     1927.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7770
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    0.055
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6270
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20254
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.992
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4393
_reflns_number_gt                3382
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEXIII'
_computing_cell_refinement       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0896P)²+1.0424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4393
_refine_ls_number_parameters     305
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1902
_refine_ls_wR_factor_gt          0.1753
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.1411(2) 0.48199(10) 0.57709(14) 0.0315(4) Uani 1 1 d . . . . .
H1 H 1.239174 0.469025 0.630525 0.038 Uiso 1 1 calc R U . . .
C2 C 1.0514(2) 0.54256(10) 0.59010(14) 0.0311(4) Uani 1 1 d . . . . .
C3 C 0.9067(2) 0.56053(9) 0.51088(15) 0.0308(4) Uani 1 1 d . . . . .
C4 C 1.1171(3) 0.58645(12) 0.68634(18) 0.0469(5) Uani 1 1 d . . . . .
H4A H 1.095138 0.635241 0.668412 0.070 Uiso 1 1 calc R U . . .
H4B H 1.243586 0.579010 0.711913 0.070 Uiso 1 1 calc R U . . .
H4C H 1.055051 0.573516 0.741046 0.070 Uiso 1 1 calc R U . . .
C5 C 0.7918(2) 0.62148(9) 0.51745(15) 0.0308(4) Uani 1 1 d . . . . .
C6 C 0.7514(3) 0.66924(10) 0.43652(15) 0.0334(4) Uani 1 1 d . . . . .
H6 H 0.807839 0.666103 0.379277 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6302(3) 0.72134(10) 0.43786(15) 0.0332(4) Uani 1 1 d . . . . .
H7 H 0.606203 0.753847 0.382196 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5428(2) 0.72670(9) 0.51986(15) 0.0303(4) Uani 1 1 d . . . . .
C9 C 0.5858(3) 0.68020(10) 0.60171(15) 0.0371(5) Uani 1 1 d . . . . .
H9 H 0.529832 0.683524 0.659128 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7094(3) 0.62883(11) 0.60110(16) 0.0390(5) Uani 1 1 d . . . . .
H10 H 0.738374 0.598054 0.658828 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3968(2) 0.77861(9) 0.51343(14) 0.0297(4) Uani 1 1 d . . . . .
C12 C 0.4284(3) 0.85140(10) 0.58896(17) 0.0369(5) Uani 1 1 d . . . . .
B13 B 0.4188(3) 0.85733(12) 0.4570(2) 0.0405(5) Uani 1 1 d . . . . .
H13 H 0.535(3) 0.8610(13) 0.4388(19) 0.049 Uiso 1 1 d . U . . .
B14 B 0.2584(3) 0.79572(12) 0.39641(18) 0.0386(5) Uani 1 1 d . . . . .
H14 H 0.279(3) 0.7669(12) 0.3296(18) 0.046 Uiso 1 1 d . U . . .
B15 B 0.1821(3) 0.75157(12) 0.49649(19) 0.0361(5) Uani 1 1 d . . . . .
H15 H 0.161(3) 0.6940(12) 0.4943(17) 0.043 Uiso 1 1 d . U . . .
B16 B 0.2957(3) 0.78671(12) 0.61782(18) 0.0349(5) Uani 1 1 d . . . . .
H16 H 0.349(3) 0.7558(12) 0.6878(18) 0.042 Uiso 1 1 d . U . . .
B17 B 0.0766(3) 0.81227(13) 0.5629(2) 0.0395(5) Uani 1 1 d . . . . .
H17 H -0.021(3) 0.7967(13) 0.6028(18) 0.047 Uiso 1 1 d . U . . .
B18 B 0.0532(3) 0.81867(13) 0.4252(2) 0.0433(6) Uani 1 1 d . . . . .
H18 H -0.062(3) 0.8077(13) 0.370(2) 0.052 Uiso 1 1 d . U . . .
B19 B 0.2006(4) 0.88426(13) 0.4009(2) 0.0455(6) Uani 1 1 d . . . . .
H19 H 0.172(3) 0.9134(13) 0.328(2) 0.055 Uiso 1 1 d . U . . .
B20 B 0.3114(3) 0.91880(12) 0.5225(2) 0.0428(6) Uani 1 1 d . . . . .
H20 H 0.372(3) 0.9722(13) 0.5360(19) 0.051 Uiso 1 1 d . U . . .
B21 B 0.2358(3) 0.87446(13) 0.6219(2) 0.0409(5) Uani 1 1 d . . . . .
H21 H 0.257(3) 0.9001(12) 0.6992(19) 0.049 Uiso 1 1 d . U . . .
B22 B 0.0854(3) 0.89439(13) 0.5028(2) 0.0422(6) Uani 1 1 d . . . . .
H22 H -0.012(3) 0.9327(13) 0.5016(19) 0.051 Uiso 1 1 d . U . . .
C23A C 0.6028(9) 0.8574(3) 0.6721(4) 0.0368(11) Uani 0.736(8) 1 d . . P A 1
H23A H 0.578941 0.847365 0.741811 0.044 Uiso 0.736(8) 1 calc R U P A 1
H23B H 0.685356 0.821826 0.657455 0.044 Uiso 0.736(8) 1 calc R U P A 1
C24A C 0.6918(5) 0.92754(17) 0.6763(3) 0.0477(11) Uani 0.736(8) 1 d . . P A 1
H24A H 0.609613 0.963489 0.690228 0.057 Uiso 0.736(8) 1 calc R U P A 1
H24B H 0.718671 0.937482 0.607225 0.057 Uiso 0.736(8) 1 calc R U P A 1
C25A C 0.8617(7) 0.9313(3) 0.7606(4) 0.0478(11) Uani 0.736(8) 1 d . . P A 1
H25A H 0.939632 0.892985 0.749371 0.057 Uiso 0.736(8) 1 calc R U P A 1
H25B H 0.922431 0.975109 0.752164 0.057 Uiso 0.736(8) 1 calc R U P A 1
C26A C 0.8360(9) 0.9273(3) 0.8690(5) 0.0484(12) Uani 0.736(8) 1 d . . P A 1
H26A H 0.944596 0.941143 0.917917 0.073 Uiso 0.736(8) 1 calc R U P A 1
H26B H 0.806015 0.879870 0.884330 0.073 Uiso 0.736(8) 1 calc R U P A 1
H26C H 0.740293 0.958338 0.876743 0.073 Uiso 0.736(8) 1 calc R U P A 1
C23B C 0.614(3) 0.8675(11) 0.6344(16) 0.056(4) Uani 0.264(8) 1 d . . P A 2
H23C H 0.682957 0.824183 0.644883 0.067 Uiso 0.264(8) 1 calc R U P A 2
H23D H 0.661314 0.896868 0.585098 0.067 Uiso 0.264(8) 1 calc R U P A 2
C24B C 0.6333(13) 0.9027(6) 0.7329(11) 0.062(4) Uani 0.264(8) 1 d . . P A 2
H24C H 0.578239 0.874875 0.780545 0.074 Uiso 0.264(8) 1 calc R U P A 2
H24D H 0.571394 0.947626 0.721635 0.074 Uiso 0.264(8) 1 calc R U P A 2
C25B C 0.827(2) 0.9149(9) 0.7840(15) 0.063(4) Uani 0.264(8) 1 d D U P A 2
H25C H 0.891332 0.870566 0.787875 0.076 Uiso 0.264(8) 1 calc R U P A 2
H25D H 0.878505 0.946836 0.739738 0.076 Uiso 0.264(8) 1 calc R U P A 2
C26B C 0.851(4) 0.9451(13) 0.8934(17) 0.074(6) Uani 0.264(8) 1 d D U P A 2
H26D H 0.969293 0.934484 0.933780 0.111 Uiso 0.264(8) 1 calc R U P A 2
H26E H 0.763545 0.924951 0.928403 0.111 Uiso 0.264(8) 1 calc R U P A 2
H26F H 0.834876 0.995235 0.888613 0.111 Uiso 0.264(8) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.395(3) . ?
C1 C3 1.398(3) 3_766 ?
C1 H1 0.9500 . ?
C2 C3 1.399(3) . ?
C2 C4 1.513(3) . ?
C3 C5 1.496(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.390(3) . ?
C5 C10 1.393(3) . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(3) . ?
C8 C11 1.508(2) . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 B14 1.701(3) . ?
C11 C12 1.709(3) . ?
C11 B13 1.719(3) . ?
C11 B15 1.720(3) . ?
C11 B16 1.727(3) . ?
C12 C23B 1.47(2) . ?
C12 C23A 1.548(7) . ?
C12 B21 1.710(3) . ?
C12 B13 1.716(3) . ?
C12 B20 1.716(3) . ?
C12 B16 1.719(3) . ?
B13 B19 1.777(4) . ?
B13 B20 1.780(3) . ?
B13 B14 1.784(4) . ?
B13 H13 0.99(3) . ?
B14 B15 1.772(3) . ?
B14 B18 1.777(4) . ?
B14 B19 1.778(3) . ?
B14 H14 1.08(2) . ?
B15 B17 1.768(3) . ?
B15 B16 1.775(3) . ?
B15 B18 1.778(3) . ?
B15 H15 1.13(2) . ?
B16 B21 1.767(3) . ?
B16 B17 1.772(3) . ?
B16 H16 1.10(2) . ?
B17 B18 1.775(4) . ?
B17 B21 1.780(4) . ?
B17 B22 1.782(4) . ?
B17 H17 1.06(2) . ?
B18 B22 1.771(4) . ?
B18 B19 1.787(4) . ?
B18 H18 1.05(3) . ?
B19 B20 1.768(4) . ?
B19 B22 1.774(4) . ?
B19 H19 1.09(3) . ?
B20 B21 1.764(4) . ?
B20 B22 1.787(4) . ?
B20 H20 1.14(3) . ?
B21 B22 1.775(4) . ?
B21 H21 1.11(2) . ?
B22 H22 1.06(3) . ?
C23A C24A 1.520(7) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.528(6) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.478(7) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C23B C24B 1.44(2) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.530(19) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.520(9) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C3 123.09(17) . 3_766 ?
C2 C1 H1 118.5 . . ?
C3 C1 H1 118.5 3_766 . ?
C1 C2 C3 117.60(17) . . ?
C1 C2 C4 119.15(17) . . ?
C3 C2 C4 123.23(17) . . ?
C1 C3 C2 119.32(16) 3_766 . ?
C1 C3 C5 117.24(17) 3_766 . ?
C2 C3 C5 123.35(16) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 117.67(17) . . ?
C6 C5 C3 121.38(17) . . ?
C10 C5 C3 120.72(17) . . ?
C7 C6 C5 121.13(17) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.87(18) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 118.10(17) . . ?
C9 C8 C11 121.97(16) . . ?
C7 C8 C11 119.77(17) . . ?
C8 C9 C10 120.92(18) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C5 121.24(18) . . ?
C9 C10 H10 119.4 . . ?
C5 C10 H10 119.4 . . ?
C8 C11 B14 120.16(15) . . ?
C8 C11 C12 120.44(15) . . ?
B14 C11 C12 110.03(14) . . ?
C8 C11 B13 118.06(15) . . ?
B14 C11 B13 62.87(14) . . ?
C12 C11 B13 60.07(13) . . ?
C8 C11 B15 120.34(15) . . ?
B14 C11 B15 62.38(14) . . ?
C12 C11 B15 109.82(14) . . ?
B13 C11 B15 113.62(16) . . ?
C8 C11 B16 119.08(15) . . ?
B14 C11 B16 112.65(15) . . ?
C12 C11 B16 60.04(12) . . ?
B13 C11 B16 111.40(15) . . ?
B15 C11 B16 62.01(13) . . ?
C23B C12 C11 114.4(8) . . ?
C23A C12 C11 117.5(3) . . ?
C23B C12 B21 133.0(7) . . ?
C23A C12 B21 119.2(3) . . ?
C11 C12 B21 109.75(16) . . ?
C23B C12 B13 102.4(8) . . ?
C23A C12 B13 122.7(3) . . ?
C11 C12 B13 60.27(12) . . ?
B21 C12 B13 112.89(17) . . ?
C23B C12 B20 114.2(8) . . ?
C23A C12 B20 125.9(3) . . ?
C11 C12 B20 109.97(16) . . ?
B21 C12 B20 61.97(14) . . ?
B13 C12 B20 62.49(14) . . ?
C23B C12 B16 130.6(8) . . ?
C23A C12 B16 112.3(2) . . ?
C11 C12 B16 60.50(12) . . ?
B21 C12 B16 62.05(13) . . ?
B13 C12 B16 111.97(16) . . ?
B20 C12 B16 112.79(16) . . ?
C12 B13 C11 59.66(12) . . ?
C12 B13 B19 105.21(17) . . ?
C11 B13 B19 105.14(17) . . ?
C12 B13 B20 58.76(14) . . ?
C11 B13 B20 106.54(16) . . ?
B19 B13 B20 59.60(15) . . ?
C12 B13 B14 105.92(16) . . ?
C11 B13 B14 58.07(12) . . ?
B19 B13 B14 59.90(15) . . ?
B20 B13 B14 107.68(18) . . ?
C12 B13 H13 114.0(15) . . ?
C11 B13 H13 110.6(14) . . ?
B19 B13 H13 136.4(14) . . ?
B20 B13 H13 128.3(15) . . ?
B14 B13 H13 122.1(15) . . ?
C11 B14 B15 59.33(12) . . ?
C11 B14 B18 106.30(16) . . ?
B15 B14 B18 60.11(14) . . ?
C11 B14 B19 105.86(17) . . ?
B15 B14 B19 108.24(17) . . ?
B18 B14 B19 60.37(15) . . ?
C11 B14 B13 59.06(13) . . ?
B15 B14 B13 108.08(17) . . ?
B18 B14 B13 108.31(17) . . ?
B19 B14 B13 59.84(15) . . ?
C11 B14 H14 116.9(13) . . ?
B15 B14 H14 118.8(13) . . ?
B18 B14 H14 126.9(13) . . ?
B19 B14 H14 127.6(12) . . ?
B13 B14 H14 119.6(13) . . ?
C11 B15 B17 106.13(16) . . ?
C11 B15 B14 58.29(13) . . ?
B17 B15 B14 108.01(17) . . ?
C11 B15 B16 59.17(12) . . ?
B17 B15 B16 60.01(13) . . ?
B14 B15 B16 107.07(16) . . ?
C11 B15 B18 105.47(16) . . ?
B17 B15 B18 60.09(14) . . ?
B14 B15 B18 60.09(14) . . ?
B16 B15 B18 107.64(16) . . ?
C11 B15 H15 115.8(12) . . ?
B17 B15 H15 126.2(12) . . ?
B14 B15 H15 121.9(12) . . ?
B16 B15 H15 116.3(12) . . ?
B18 B15 H15 130.5(12) . . ?
C12 B16 C11 59.46(12) . . ?
C12 B16 B21 58.72(13) . . ?
C11 B16 B21 106.30(16) . . ?
C12 B16 B17 106.25(16) . . ?
C11 B16 B17 105.68(16) . . ?
B21 B16 B17 60.39(14) . . ?
C12 B16 B15 106.82(16) . . ?
C11 B16 B15 58.82(12) . . ?
B21 B16 B15 108.22(17) . . ?
B17 B16 B15 59.78(13) . . ?
C12 B16 H16 116.3(12) . . ?
C11 B16 H16 117.0(12) . . ?
B21 B16 H16 123.7(12) . . ?
B17 B16 H16 130.4(12) . . ?
B15 B16 H16 124.2(12) . . ?
B15 B17 B16 60.20(13) . . ?
B15 B17 B18 60.22(14) . . ?
B16 B17 B18 107.89(16) . . ?
B15 B17 B21 107.97(16) . . ?
B16 B17 B21 59.66(13) . . ?
B18 B17 B21 107.47(18) . . ?
B15 B17 B22 108.08(17) . . ?
B16 B17 B22 107.56(17) . . ?
B18 B17 B22 59.70(15) . . ?
B21 B17 B22 59.78(14) . . ?
B15 B17 H17 121.0(14) . . ?
B16 B17 H17 117.0(13) . . ?
B18 B17 H17 126.6(13) . . ?
B21 B17 H17 119.2(13) . . ?
B22 B17 H17 125.1(14) . . ?
B22 B18 B17 60.35(14) . . ?
B22 B18 B14 107.92(18) . . ?
B17 B18 B14 107.46(17) . . ?
B22 B18 B15 108.16(18) . . ?
B17 B18 B15 59.69(14) . . ?
B14 B18 B15 59.80(13) . . ?
B22 B18 B19 59.81(15) . . ?
B17 B18 B19 107.61(18) . . ?
B14 B18 B19 59.82(14) . . ?
B15 B18 B19 107.56(17) . . ?
B22 B18 H18 124.0(14) . . ?
B17 B18 H18 124.8(14) . . ?
B14 B18 H18 118.6(14) . . ?
B15 B18 H18 121.1(14) . . ?
B19 B18 H18 120.6(14) . . ?
B20 B19 B22 60.61(15) . . ?
B20 B19 B13 60.31(15) . . ?
B22 B19 B13 108.56(18) . . ?
B20 B19 B14 108.54(17) . . ?
B22 B19 B14 107.77(18) . . ?
B13 B19 B14 60.26(14) . . ?
B20 B19 B18 108.39(19) . . ?
B22 B19 B18 59.63(15) . . ?
B13 B19 B18 108.19(17) . . ?
B14 B19 B18 59.81(14) . . ?
B20 B19 H19 124.0(13) . . ?
B22 B19 H19 124.4(14) . . ?
B13 B19 H19 120.3(14) . . ?
B14 B19 H19 118.2(13) . . ?
B18 B19 H19 120.6(14) . . ?
C12 B20 B21 58.83(13) . . ?
C12 B20 B19 105.58(16) . . ?
B21 B20 B19 107.65(19) . . ?
C12 B20 B13 58.74(13) . . ?
B21 B20 B13 107.31(16) . . ?
B19 B20 B13 60.10(15) . . ?
C12 B20 B22 105.64(17) . . ?
B21 B20 B22 59.99(15) . . ?
B19 B20 B22 59.88(15) . . ?
B13 B20 B22 107.82(18) . . ?
C12 B20 H20 117.3(13) . . ?
B21 B20 H20 121.6(12) . . ?
B19 B20 H20 126.1(12) . . ?
B13 B20 H20 117.5(13) . . ?
B22 B20 H20 128.8(13) . . ?
C12 B21 B20 59.20(13) . . ?
C12 B21 B16 59.23(12) . . ?
B20 B21 B16 108.25(16) . . ?
C12 B21 B22 106.44(17) . . ?
B20 B21 B22 60.66(15) . . ?
B16 B21 B22 108.10(17) . . ?
C12 B21 B17 106.30(16) . . ?
B20 B21 B17 108.86(19) . . ?
B16 B21 B17 59.95(13) . . ?
B22 B21 B17 60.18(15) . . ?
C12 B21 H21 112.7(13) . . ?
B20 B21 H21 116.7(13) . . ?
B16 B21 H21 118.2(13) . . ?
B22 B21 H21 129.9(13) . . ?
B17 B21 H21 130.6(13) . . ?
B18 B22 B19 60.56(15) . . ?
B18 B22 B21 107.88(17) . . ?
B19 B22 B21 106.86(17) . . ?
B18 B22 B17 59.95(15) . . ?
B19 B22 B17 107.89(16) . . ?
B21 B22 B17 60.04(14) . . ?
B18 B22 B20 108.26(17) . . ?
B19 B22 B20 59.52(15) . . ?
B21 B22 B20 59.35(15) . . ?
B17 B22 B20 107.72(17) . . ?
B18 B22 H22 124.1(14) . . ?
B19 B22 H22 123.0(14) . . ?
B21 B22 H22 120.0(14) . . ?
B17 B22 H22 122.4(14) . . ?
B20 B22 H22 119.8(14) . . ?
C24A C23A C12 114.6(4) . . ?
C24A C23A H23A 108.6 . . ?
C12 C23A H23A 108.6 . . ?
C24A C23A H23B 108.6 . . ?
C12 C23A H23B 108.6 . . ?
H23A C23A H23B 107.6 . . ?
C23A C24A C25A 112.6(3) . . ?
C23A C24A H24A 109.1 . . ?
C25A C24A H24A 109.1 . . ?
C23A C24A H24B 109.1 . . ?
C25A C24A H24B 109.1 . . ?
H24A C24A H24B 107.8 . . ?
C26A C25A C24A 114.4(5) . . ?
C26A C25A H25A 108.7 . . ?
C24A C25A H25A 108.7 . . ?
C26A C25A H25B 108.7 . . ?
C24A C25A H25B 108.7 . . ?
H25A C25A H25B 107.6 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C24B C23B C12 111.3(13) . . ?
C24B C23B H23C 109.4 . . ?
C12 C23B H23C 109.4 . . ?
C24B C23B H23D 109.4 . . ?
C12 C23B H23D 109.4 . . ?
H23C C23B H23D 108.0 . . ?
C23B C24B C25B 111.3(12) . . ?
C23B C24B H24C 109.4 . . ?
C25B C24B H24C 109.4 . . ?
C23B C24B H24D 109.4 . . ?
C25B C24B H24D 109.4 . . ?
H24C C24B H24D 108.0 . . ?
C26B C25B C24B 112.1(16) . . ?
C26B C25B H25C 109.2 . . ?
C24B C25B H25C 109.2 . . ?
C26B C25B H25D 109.2 . . ?
C24B C25B H25D 109.2 . . ?
H25C C25B H25D 107.9 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 C3 0.4(3) 3_766 . . . ?
C3 C1 C2 C4 -177.86(19) 3_766 . . . ?
C1 C2 C3 C1 -0.4(3) . . . 3_766 ?
C4 C2 C3 C1 177.80(19) . . . 3_766 ?
C1 C2 C3 C5 176.05(17) . . . . ?
C4 C2 C3 C5 -5.8(3) . . . . ?
C1 C3 C5 C6 -53.8(3) 3_766 . . . ?
C2 C3 C5 C6 129.7(2) . . . . ?
C1 C3 C5 C10 120.5(2) 3_766 . . . ?
C2 C3 C5 C10 -56.0(3) . . . . ?
C10 C5 C6 C7 -1.5(3) . . . . ?
C3 C5 C6 C7 172.96(18) . . . . ?
C5 C6 C7 C8 -1.1(3) . . . . ?
C6 C7 C8 C9 2.5(3) . . . . ?
C6 C7 C8 C11 -172.95(17) . . . . ?
C7 C8 C9 C10 -1.4(3) . . . . ?
C11 C8 C9 C10 173.97(19) . . . . ?
C8 C9 C10 C5 -1.2(3) . . . . ?
C6 C5 C10 C9 2.6(3) . . . . ?
C3 C5 C10 C9 -171.86(19) . . . . ?
C9 C8 C11 B14 -139.3(2) . . . . ?
C7 C8 C11 B14 36.0(3) . . . . ?
C9 C8 C11 C12 77.5(2) . . . . ?
C7 C8 C11 C12 -107.3(2) . . . . ?
C9 C8 C11 B13 147.5(2) . . . . ?
C7 C8 C11 B13 -37.3(3) . . . . ?
C9 C8 C11 B15 -65.6(2) . . . . ?
C7 C8 C11 B15 109.7(2) . . . . ?
C9 C8 C11 B16 7.1(3) . . . . ?
C7 C8 C11 B16 -177.61(17) . . . . ?
C8 C11 C12 C23B 16.2(9) . . . . ?
B14 C11 C12 C23B -130.4(9) . . . . ?
B13 C11 C12 C23B -90.7(9) . . . . ?
B15 C11 C12 C23B 162.8(9) . . . . ?
B16 C11 C12 C23B 124.4(9) . . . . ?
C8 C11 C12 C23A -6.9(3) . . . . ?
B14 C11 C12 C23A -153.4(3) . . . . ?
B13 C11 C12 C23A -113.8(3) . . . . ?
B15 C11 C12 C23A 139.7(3) . . . . ?
B16 C11 C12 C23A 101.3(3) . . . . ?
C8 C11 C12 B21 -147.35(17) . . . . ?
B14 C11 C12 B21 66.1(2) . . . . ?
B13 C11 C12 B21 105.72(19) . . . . ?
B15 C11 C12 B21 -0.8(2) . . . . ?
B16 C11 C12 B21 -39.17(16) . . . . ?
C8 C11 C12 B13 106.93(19) . . . . ?
B14 C11 C12 B13 -39.64(16) . . . . ?
B15 C11 C12 B13 -106.49(17) . . . . ?
B16 C11 C12 B13 -144.89(17) . . . . ?
C8 C11 C12 B20 146.28(17) . . . . ?
B14 C11 C12 B20 -0.3(2) . . . . ?
B13 C11 C12 B20 39.34(16) . . . . ?
B15 C11 C12 B20 -67.1(2) . . . . ?
B16 C11 C12 B20 -105.54(17) . . . . ?
C8 C11 C12 B16 -108.18(18) . . . . ?
B14 C11 C12 B16 105.25(17) . . . . ?
B13 C11 C12 B16 144.89(17) . . . . ?
B15 C11 C12 B16 38.40(15) . . . . ?
C23B C12 B13 C11 111.2(8) . . . . ?
C23A C12 B13 C11 105.4(3) . . . . ?
B21 C12 B13 C11 -100.44(17) . . . . ?
B20 C12 B13 C11 -137.79(17) . . . . ?
B16 C12 B13 C11 -32.67(15) . . . . ?
C23B C12 B13 B19 -149.9(8) . . . . ?
C23A C12 B13 B19 -155.7(3) . . . . ?
C11 C12 B13 B19 98.89(17) . . . . ?
B21 C12 B13 B19 -1.6(2) . . . . ?
B20 C12 B13 B19 -38.90(16) . . . . ?
B16 C12 B13 B19 66.2(2) . . . . ?
C23B C12 B13 B20 -111.0(8) . . . . ?
C23A C12 B13 B20 -116.8(4) . . . . ?
C11 C12 B13 B20 137.79(17) . . . . ?
B21 C12 B13 B20 37.35(17) . . . . ?
B16 C12 B13 B20 105.12(18) . . . . ?
C23B C12 B13 B14 147.7(8) . . . . ?
C23A C12 B13 B14 141.9(3) . . . . ?
C11 C12 B13 B14 36.47(14) . . . . ?
B21 C12 B13 B14 -64.0(2) . . . . ?
B20 C12 B13 B14 -101.33(18) . . . . ?
B16 C12 B13 B14 3.8(2) . . . . ?
C8 C11 B13 C12 -110.82(18) . . . . ?
B14 C11 B13 C12 137.67(16) . . . . ?
B15 C11 B13 C12 100.10(17) . . . . ?
B16 C11 B13 C12 32.36(16) . . . . ?
C8 C11 B13 B19 150.18(17) . . . . ?
B14 C11 B13 B19 38.67(16) . . . . ?
C12 C11 B13 B19 -99.00(18) . . . . ?
B15 C11 B13 B19 1.1(2) . . . . ?
B16 C11 B13 B19 -66.6(2) . . . . ?
C8 C11 B13 B20 -147.64(18) . . . . ?
B14 C11 B13 B20 100.85(19) . . . . ?
C12 C11 B13 B20 -36.81(16) . . . . ?
B15 C11 B13 B20 63.3(2) . . . . ?
B16 C11 B13 B20 -4.5(2) . . . . ?
C8 C11 B13 B14 111.51(18) . . . . ?
C12 C11 B13 B14 -137.67(16) . . . . ?
B15 C11 B13 B14 -37.57(16) . . . . ?
B16 C11 B13 B14 -105.31(17) . . . . ?
C8 C11 B14 B15 110.82(18) . . . . ?
C12 C11 B14 B15 -102.51(16) . . . . ?
B13 C11 B14 B15 -140.91(16) . . . . ?
B16 C11 B14 B15 -37.59(15) . . . . ?
C8 C11 B14 B18 149.82(17) . . . . ?
C12 C11 B14 B18 -63.5(2) . . . . ?
B13 C11 B14 B18 -101.90(18) . . . . ?
B15 C11 B14 B18 39.01(16) . . . . ?
B16 C11 B14 B18 1.4(2) . . . . ?
C8 C11 B14 B19 -147.07(18) . . . . ?
C12 C11 B14 B19 -0.4(2) . . . . ?
B13 C11 B14 B19 -38.80(16) . . . . ?
B15 C11 B14 B19 102.11(18) . . . . ?
B16 C11 B14 B19 64.5(2) . . . . ?
C8 C11 B14 B13 -108.27(19) . . . . ?
C12 C11 B14 B13 38.40(15) . . . . ?
B15 C11 B14 B13 140.91(16) . . . . ?
B16 C11 B14 B13 103.32(17) . . . . ?
C12 B13 B14 C11 -37.19(14) . . . . ?
B19 B13 B14 C11 -135.80(17) . . . . ?
B20 B13 B14 C11 -98.82(18) . . . . ?
C12 B13 B14 B15 -2.4(2) . . . . ?
C11 B13 B14 B15 34.79(14) . . . . ?
B19 B13 B14 B15 -101.02(18) . . . . ?
B20 B13 B14 B15 -64.0(2) . . . . ?
C12 B13 B14 B18 61.2(2) . . . . ?
C11 B13 B14 B18 98.42(18) . . . . ?
B19 B13 B14 B18 -37.39(17) . . . . ?
B20 B13 B14 B18 -0.4(2) . . . . ?
C12 B13 B14 B19 98.62(18) . . . . ?
C11 B13 B14 B19 135.80(17) . . . . ?
B20 B13 B14 B19 36.98(17) . . . . ?
C8 C11 B15 B17 147.95(17) . . . . ?
B14 C11 B15 B17 -101.52(18) . . . . ?
C12 C11 B15 B17 1.3(2) . . . . ?
B13 C11 B15 B17 -63.7(2) . . . . ?
B16 C11 B15 B17 38.88(15) . . . . ?
C8 C11 B15 B14 -110.54(19) . . . . ?
C12 C11 B15 B14 102.85(16) . . . . ?
B13 C11 B15 B14 37.77(16) . . . . ?
B16 C11 B15 B14 140.40(16) . . . . ?
C8 C11 B15 B16 109.07(19) . . . . ?
B14 C11 B15 B16 -140.40(16) . . . . ?
C12 C11 B15 B16 -37.55(15) . . . . ?
B13 C11 B15 B16 -102.63(17) . . . . ?
C8 C11 B15 B18 -149.35(17) . . . . ?
B14 C11 B15 B18 -38.81(15) . . . . ?
C12 C11 B15 B18 64.04(19) . . . . ?
B13 C11 B15 B18 -1.0(2) . . . . ?
B16 C11 B15 B18 101.59(17) . . . . ?
B18 B14 B15 C11 -135.83(17) . . . . ?
B19 B14 B15 C11 -98.00(18) . . . . ?
B13 B14 B15 C11 -34.67(14) . . . . ?
C11 B14 B15 B17 98.19(17) . . . . ?
B18 B14 B15 B17 -37.64(17) . . . . ?
B19 B14 B15 B17 0.2(2) . . . . ?
B13 B14 B15 B17 63.5(2) . . . . ?
C11 B14 B15 B16 34.93(14) . . . . ?
B18 B14 B15 B16 -100.89(18) . . . . ?
B19 B14 B15 B16 -63.1(2) . . . . ?
B13 B14 B15 B16 0.3(2) . . . . ?
C11 B14 B15 B18 135.83(17) . . . . ?
B19 B14 B15 B18 37.83(17) . . . . ?
B13 B14 B15 B18 101.16(18) . . . . ?
C23B C12 B16 C11 -98.1(10) . . . . ?
C23A C12 B16 C11 -110.0(3) . . . . ?
B21 C12 B16 C11 137.71(17) . . . . ?
B13 C12 B16 C11 32.59(15) . . . . ?
B20 C12 B16 C11 100.83(18) . . . . ?
C23B C12 B16 B21 124.2(10) . . . . ?
C23A C12 B16 B21 112.3(3) . . . . ?
C11 C12 B16 B21 -137.71(17) . . . . ?
B13 C12 B16 B21 -105.12(18) . . . . ?
B20 C12 B16 B21 -36.88(17) . . . . ?
C23B C12 B16 B17 163.0(10) . . . . ?
C23A C12 B16 B17 151.1(3) . . . . ?
C11 C12 B16 B17 -98.91(16) . . . . ?
B21 C12 B16 B17 38.80(16) . . . . ?
B13 C12 B16 B17 -66.32(19) . . . . ?
B20 C12 B16 B17 1.9(2) . . . . ?
C23B C12 B16 B15 -134.3(10) . . . . ?
C23A C12 B16 B15 -146.3(3) . . . . ?
C11 C12 B16 B15 -36.26(14) . . . . ?
B21 C12 B16 B15 101.45(18) . . . . ?
B13 C12 B16 B15 -3.7(2) . . . . ?
B20 C12 B16 B15 64.6(2) . . . . ?
C8 C11 B16 C12 110.39(18) . . . . ?
B14 C11 B16 C12 -100.83(17) . . . . ?
B13 C11 B16 C12 -32.37(16) . . . . ?
B15 C11 B16 C12 -138.57(16) . . . . ?
C8 C11 B16 B21 147.20(17) . . . . ?
B14 C11 B16 B21 -64.0(2) . . . . ?
C12 C11 B16 B21 36.81(15) . . . . ?
B13 C11 B16 B21 4.4(2) . . . . ?
B15 C11 B16 B21 -101.76(18) . . . . ?
C8 C11 B16 B17 -149.71(16) . . . . ?
B14 C11 B16 B17 -0.9(2) . . . . ?
C12 C11 B16 B17 99.90(17) . . . . ?
B13 C11 B16 B17 67.5(2) . . . . ?
B15 C11 B16 B17 -38.67(15) . . . . ?
C8 C11 B16 B15 -111.04(18) . . . . ?
B14 C11 B16 B15 37.74(16) . . . . ?
C12 C11 B16 B15 138.57(16) . . . . ?
B13 C11 B16 B15 106.20(17) . . . . ?
C11 B15 B16 C12 36.54(13) . . . . ?
B17 B15 B16 C12 -99.34(17) . . . . ?
B14 B15 B16 C12 2.0(2) . . . . ?
B18 B15 B16 C12 -61.3(2) . . . . ?
B17 B15 B16 C11 -135.88(17) . . . . ?
B14 B15 B16 C11 -34.56(14) . . . . ?
B18 B15 B16 C11 -97.83(17) . . . . ?
C11 B15 B16 B21 98.41(17) . . . . ?
B17 B15 B16 B21 -37.47(16) . . . . ?
B14 B15 B16 B21 63.8(2) . . . . ?
B18 B15 B16 B21 0.6(2) . . . . ?
C11 B15 B16 B17 135.88(17) . . . . ?
B14 B15 B16 B17 101.32(18) . . . . ?
B18 B15 B16 B17 38.05(17) . . . . ?
C11 B15 B17 B16 -38.49(15) . . . . ?
B14 B15 B17 B16 -99.71(18) . . . . ?
B18 B15 B17 B16 -137.34(18) . . . . ?
C11 B15 B17 B18 98.86(18) . . . . ?
B14 B15 B17 B18 37.63(17) . . . . ?
B16 B15 B17 B18 137.34(18) . . . . ?
C11 B15 B17 B21 -1.4(2) . . . . ?
B14 B15 B17 B21 -62.6(2) . . . . ?
B16 B15 B17 B21 37.09(17) . . . . ?
B18 B15 B17 B21 -100.3(2) . . . . ?
C11 B15 B17 B22 61.8(2) . . . . ?
B14 B15 B17 B22 0.6(2) . . . . ?
B16 B15 B17 B22 100.30(19) . . . . ?
B18 B15 B17 B22 -37.04(17) . . . . ?
C12 B16 B17 B15 100.32(17) . . . . ?
C11 B16 B17 B15 38.21(15) . . . . ?
B21 B16 B17 B15 138.34(18) . . . . ?
C12 B16 B17 B18 62.1(2) . . . . ?
C11 B16 B17 B18 0.0(2) . . . . ?
B21 B16 B17 B18 100.17(19) . . . . ?
B15 B16 B17 B18 -38.17(16) . . . . ?
C12 B16 B17 B21 -38.02(16) . . . . ?
C11 B16 B17 B21 -100.13(17) . . . . ?
B15 B16 B17 B21 -138.34(18) . . . . ?
C12 B16 B17 B22 -0.9(2) . . . . ?
C11 B16 B17 B22 -63.0(2) . . . . ?
B21 B16 B17 B22 37.17(16) . . . . ?
B15 B16 B17 B22 -101.17(19) . . . . ?
B15 B17 B18 B22 -138.45(18) . . . . ?
B16 B17 B18 B22 -100.29(18) . . . . ?
B21 B17 B18 B22 -37.34(16) . . . . ?
B15 B17 B18 B14 -37.37(16) . . . . ?
B16 B17 B18 B14 0.8(2) . . . . ?
B21 B17 B18 B14 63.7(2) . . . . ?
B22 B17 B18 B14 101.1(2) . . . . ?
B16 B17 B18 B15 38.16(16) . . . . ?
B21 B17 B18 B15 101.11(17) . . . . ?
B22 B17 B18 B15 138.45(18) . . . . ?
B15 B17 B18 B19 -100.43(18) . . . . ?
B16 B17 B18 B19 -62.3(2) . . . . ?
B21 B17 B18 B19 0.7(2) . . . . ?
B22 B17 B18 B19 38.02(16) . . . . ?
C11 B14 B18 B22 62.4(2) . . . . ?
B15 B14 B18 B22 101.00(19) . . . . ?
B19 B14 B18 B22 -36.92(17) . . . . ?
B13 B14 B18 B22 0.2(2) . . . . ?
C11 B14 B18 B17 -1.3(2) . . . . ?
B15 B14 B18 B17 37.32(16) . . . . ?
B19 B14 B18 B17 -100.61(19) . . . . ?
B13 B14 B18 B17 -63.5(2) . . . . ?
C11 B14 B18 B15 -38.64(15) . . . . ?
B19 B14 B18 B15 -137.93(18) . . . . ?
B13 B14 B18 B15 -100.77(18) . . . . ?
C11 B14 B18 B19 99.28(18) . . . . ?
B15 B14 B18 B19 137.93(18) . . . . ?
B13 B14 B18 B19 37.16(17) . . . . ?
C11 B15 B18 B22 -62.6(2) . . . . ?
B17 B15 B18 B22 37.35(17) . . . . ?
B14 B15 B18 B22 -100.6(2) . . . . ?
B16 B15 B18 B22 -0.7(2) . . . . ?
C11 B15 B18 B17 -99.98(17) . . . . ?
B14 B15 B18 B17 -137.94(18) . . . . ?
B16 B15 B18 B17 -38.01(16) . . . . ?
C11 B15 B18 B14 37.96(15) . . . . ?
B17 B15 B18 B14 137.94(18) . . . . ?
B16 B15 B18 B14 99.93(18) . . . . ?
C11 B15 B18 B19 0.5(2) . . . . ?
B17 B15 B18 B19 100.52(19) . . . . ?
B14 B15 B18 B19 -37.42(17) . . . . ?
B16 B15 B18 B19 62.5(2) . . . . ?
C12 B13 B19 B20 38.50(16) . . . . ?
C11 B13 B19 B20 100.55(18) . . . . ?
B14 B13 B19 B20 138.35(18) . . . . ?
C12 B13 B19 B22 0.5(2) . . . . ?
C11 B13 B19 B22 62.5(2) . . . . ?
B20 B13 B19 B22 -38.05(17) . . . . ?
B14 B13 B19 B22 100.30(19) . . . . ?
C12 B13 B19 B14 -99.85(17) . . . . ?
C11 B13 B19 B14 -37.80(15) . . . . ?
B20 B13 B19 B14 -138.35(18) . . . . ?
C12 B13 B19 B18 -62.7(2) . . . . ?
C11 B13 B19 B18 -0.7(2) . . . . ?
B20 B13 B19 B18 -101.2(2) . . . . ?
B14 B13 B19 B18 37.11(17) . . . . ?
C11 B14 B19 B20 0.9(2) . . . . ?
B15 B14 B19 B20 63.2(2) . . . . ?
B18 B14 B19 B20 101.0(2) . . . . ?
B13 B14 B19 B20 -37.51(18) . . . . ?
C11 B14 B19 B22 -63.2(2) . . . . ?
B15 B14 B19 B22 -0.9(2) . . . . ?
B18 B14 B19 B22 36.81(18) . . . . ?
B13 B14 B19 B22 -101.6(2) . . . . ?
C11 B14 B19 B13 38.43(16) . . . . ?
B15 B14 B19 B13 100.74(18) . . . . ?
B18 B14 B19 B13 138.46(18) . . . . ?
C11 B14 B19 B18 -100.02(18) . . . . ?
B15 B14 B19 B18 -37.71(17) . . . . ?
B13 B14 B19 B18 -138.46(18) . . . . ?
B22 B18 B19 B20 37.41(16) . . . . ?
B17 B18 B19 B20 -0.8(2) . . . . ?
B14 B18 B19 B20 -101.19(18) . . . . ?
B15 B18 B19 B20 -63.8(2) . . . . ?
B17 B18 B19 B22 -38.26(16) . . . . ?
B14 B18 B19 B22 -138.60(18) . . . . ?
B15 B18 B19 B22 -101.19(19) . . . . ?
B22 B18 B19 B13 101.3(2) . . . . ?
B17 B18 B19 B13 63.0(2) . . . . ?
B14 B18 B19 B13 -37.31(17) . . . . ?
B15 B18 B19 B13 0.1(2) . . . . ?
B22 B18 B19 B14 138.60(18) . . . . ?
B17 B18 B19 B14 100.34(18) . . . . ?
B15 B18 B19 B14 37.41(16) . . . . ?
C23B C12 B20 B21 -127.4(8) . . . . ?
C23A C12 B20 B21 -107.3(3) . . . . ?
C11 C12 B20 B21 102.35(17) . . . . ?
B13 C12 B20 B21 140.72(19) . . . . ?
B16 C12 B20 B21 36.91(17) . . . . ?
C23B C12 B20 B19 131.1(8) . . . . ?
C23A C12 B20 B19 151.2(3) . . . . ?
C11 C12 B20 B19 0.9(2) . . . . ?
B21 C12 B20 B19 -101.5(2) . . . . ?
B13 C12 B20 B19 39.22(17) . . . . ?
B16 C12 B20 B19 -64.6(2) . . . . ?
C23B C12 B20 B13 91.8(8) . . . . ?
C23A C12 B20 B13 112.0(3) . . . . ?
C11 C12 B20 B13 -38.37(16) . . . . ?
B21 C12 B20 B13 -140.72(19) . . . . ?
B16 C12 B20 B13 -103.81(18) . . . . ?
C23B C12 B20 B22 -166.5(8) . . . . ?
C23A C12 B20 B22 -146.3(3) . . . . ?
C11 C12 B20 B22 63.3(2) . . . . ?
B21 C12 B20 B22 -39.07(17) . . . . ?
B13 C12 B20 B22 101.64(19) . . . . ?
B16 C12 B20 B22 -2.2(2) . . . . ?
B22 B19 B20 C12 99.31(18) . . . . ?
B13 B19 B20 C12 -38.58(16) . . . . ?
B14 B19 B20 C12 -1.1(2) . . . . ?
B18 B19 B20 C12 62.3(2) . . . . ?
B22 B19 B20 B21 37.68(16) . . . . ?
B13 B19 B20 B21 -100.21(18) . . . . ?
B14 B19 B20 B21 -62.7(2) . . . . ?
B18 B19 B20 B21 0.7(2) . . . . ?
B22 B19 B20 B13 137.89(18) . . . . ?
B14 B19 B20 B13 37.49(17) . . . . ?
B18 B19 B20 B13 100.90(18) . . . . ?
B13 B19 B20 B22 -137.89(18) . . . . ?
B14 B19 B20 B22 -100.4(2) . . . . ?
B18 B19 B20 B22 -36.98(16) . . . . ?
C11 B13 B20 C12 37.22(15) . . . . ?
B19 B13 B20 C12 135.36(18) . . . . ?
B14 B13 B20 C12 98.25(17) . . . . ?
C12 B13 B20 B21 -34.57(17) . . . . ?
C11 B13 B20 B21 2.6(2) . . . . ?
B19 B13 B20 B21 100.8(2) . . . . ?
B14 B13 B20 B21 63.7(2) . . . . ?
C12 B13 B20 B19 -135.36(18) . . . . ?
C11 B13 B20 B19 -98.14(19) . . . . ?
B14 B13 B20 B19 -37.11(17) . . . . ?
C12 B13 B20 B22 -97.82(19) . . . . ?
C11 B13 B20 B22 -60.6(2) . . . . ?
B19 B13 B20 B22 37.54(17) . . . . ?
B14 B13 B20 B22 0.4(2) . . . . ?
C23B C12 B21 B20 97.9(11) . . . . ?
C23A C12 B21 B20 117.6(3) . . . . ?
C11 C12 B21 B20 -102.71(18) . . . . ?
B13 C12 B21 B20 -37.56(17) . . . . ?
B16 C12 B21 B20 -141.19(18) . . . . ?
C23B C12 B21 B16 -120.9(12) . . . . ?
C23A C12 B21 B16 -101.2(3) . . . . ?
C11 C12 B21 B16 38.48(15) . . . . ?
B13 C12 B21 B16 103.63(18) . . . . ?
B20 C12 B21 B16 141.19(18) . . . . ?
C23B C12 B21 B22 137.5(11) . . . . ?
C23A C12 B21 B22 157.1(3) . . . . ?
C11 C12 B21 B22 -63.1(2) . . . . ?
B13 C12 B21 B22 2.0(2) . . . . ?
B20 C12 B21 B22 39.57(17) . . . . ?
B16 C12 B21 B22 -101.62(18) . . . . ?
C23B C12 B21 B17 -159.5(11) . . . . ?
C23A C12 B21 B17 -139.9(3) . . . . ?
C11 C12 B21 B17 -0.1(2) . . . . ?
B13 C12 B21 B17 65.0(2) . . . . ?
B20 C12 B21 B17 102.58(19) . . . . ?
B16 C12 B21 B17 -38.61(16) . . . . ?
B19 B20 B21 C12 97.87(18) . . . . ?
B13 B20 B21 C12 34.54(17) . . . . ?
B22 B20 B21 C12 135.50(17) . . . . ?
C12 B20 B21 B16 -34.55(16) . . . . ?
B19 B20 B21 B16 63.3(2) . . . . ?
B13 B20 B21 B16 0.0(2) . . . . ?
B22 B20 B21 B16 100.95(19) . . . . ?
C12 B20 B21 B22 -135.50(17) . . . . ?
B19 B20 B21 B22 -37.63(16) . . . . ?
B13 B20 B21 B22 -101.0(2) . . . . ?
C12 B20 B21 B17 -98.15(17) . . . . ?
B19 B20 B21 B17 -0.3(2) . . . . ?
B13 B20 B21 B17 -63.6(2) . . . . ?
B22 B20 B21 B17 37.35(15) . . . . ?
C11 B16 B21 C12 -37.15(15) . . . . ?
B17 B16 B21 C12 -136.21(18) . . . . ?
B15 B16 B21 C12 -99.01(17) . . . . ?
C12 B16 B21 B20 34.53(16) . . . . ?
C11 B16 B21 B20 -2.6(2) . . . . ?
B17 B16 B21 B20 -101.7(2) . . . . ?
B15 B16 B21 B20 -64.5(2) . . . . ?
C12 B16 B21 B22 98.74(19) . . . . ?
C11 B16 B21 B22 61.6(2) . . . . ?
B17 B16 B21 B22 -37.47(17) . . . . ?
B15 B16 B21 B22 -0.3(2) . . . . ?
C12 B16 B21 B17 136.21(18) . . . . ?
C11 B16 B21 B17 99.07(17) . . . . ?
B15 B16 B21 B17 37.21(16) . . . . ?
B15 B17 B21 C12 0.9(2) . . . . ?
B16 B17 B21 C12 38.28(16) . . . . ?
B18 B17 B21 C12 -62.6(2) . . . . ?
B22 B17 B21 C12 -99.92(19) . . . . ?
B15 B17 B21 B20 63.3(2) . . . . ?
B16 B17 B21 B20 100.64(17) . . . . ?
B18 B17 B21 B20 -0.2(2) . . . . ?
B22 B17 B21 B20 -37.56(16) . . . . ?
B15 B17 B21 B16 -37.33(16) . . . . ?
B18 B17 B21 B16 -100.89(17) . . . . ?
B22 B17 B21 B16 -138.20(17) . . . . ?
B15 B17 B21 B22 100.87(19) . . . . ?
B16 B17 B21 B22 138.20(17) . . . . ?
B18 B17 B21 B22 37.31(16) . . . . ?
B17 B18 B22 B19 137.23(18) . . . . ?
B14 B18 B22 B19 36.93(17) . . . . ?
B15 B18 B22 B19 100.17(19) . . . . ?
B17 B18 B22 B21 37.56(17) . . . . ?
B14 B18 B22 B21 -62.7(2) . . . . ?
B15 B18 B22 B21 0.5(2) . . . . ?
B19 B18 B22 B21 -99.67(19) . . . . ?
B14 B18 B22 B17 -100.30(18) . . . . ?
B15 B18 B22 B17 -37.06(17) . . . . ?
B19 B18 B22 B17 -137.23(18) . . . . ?
B17 B18 B22 B20 100.33(19) . . . . ?
B14 B18 B22 B20 0.0(2) . . . . ?
B15 B18 B22 B20 63.3(2) . . . . ?
B19 B18 B22 B20 -36.90(17) . . . . ?
B20 B19 B22 B18 -138.58(18) . . . . ?
B13 B19 B22 B18 -100.66(19) . . . . ?
B14 B19 B22 B18 -36.88(17) . . . . ?
B20 B19 B22 B21 -37.20(16) . . . . ?
B13 B19 B22 B21 0.7(2) . . . . ?
B14 B19 B22 B21 64.5(2) . . . . ?
B18 B19 B22 B21 101.38(19) . . . . ?
B20 B19 B22 B17 -100.43(19) . . . . ?
B13 B19 B22 B17 -62.5(2) . . . . ?
B14 B19 B22 B17 1.3(2) . . . . ?
B18 B19 B22 B17 38.15(17) . . . . ?
B13 B19 B22 B20 37.92(17) . . . . ?
B14 B19 B22 B20 101.69(19) . . . . ?
B18 B19 B22 B20 138.58(18) . . . . ?
C12 B21 B22 B18 62.2(2) . . . . ?
B20 B21 B22 B18 101.05(19) . . . . ?
B16 B21 B22 B18 -0.1(2) . . . . ?
B17 B21 B22 B18 -37.52(17) . . . . ?
C12 B21 B22 B19 -1.6(2) . . . . ?
B20 B21 B22 B19 37.28(16) . . . . ?
B16 B21 B22 B19 -63.9(2) . . . . ?
B17 B21 B22 B19 -101.29(18) . . . . ?
C12 B21 B22 B17 99.68(17) . . . . ?
B20 B21 B22 B17 138.57(17) . . . . ?
B16 B21 B22 B17 37.37(16) . . . . ?
C12 B21 B22 B20 -38.88(16) . . . . ?
B16 B21 B22 B20 -101.19(18) . . . . ?
B17 B21 B22 B20 -138.57(17) . . . . ?
B15 B17 B22 B18 37.27(17) . . . . ?
B16 B17 B22 B18 100.85(18) . . . . ?
B21 B17 B22 B18 137.96(17) . . . . ?
B15 B17 B22 B19 -1.2(2) . . . . ?
B16 B17 B22 B19 62.4(2) . . . . ?
B18 B17 B22 B19 -38.42(17) . . . . ?
B21 B17 B22 B19 99.54(19) . . . . ?
B15 B17 B22 B21 -100.69(18) . . . . ?
B16 B17 B22 B21 -37.11(15) . . . . ?
B18 B17 B22 B21 -137.96(17) . . . . ?
B15 B17 B22 B20 -64.0(2) . . . . ?
B16 B17 B22 B20 -0.4(2) . . . . ?
B18 B17 B22 B20 -101.26(19) . . . . ?
B21 B17 B22 B20 36.70(16) . . . . ?
C12 B20 B22 B18 -61.9(2) . . . . ?
B21 B20 B22 B18 -100.38(19) . . . . ?
B19 B20 B22 B18 37.35(17) . . . . ?
B13 B20 B22 B18 -0.3(2) . . . . ?
C12 B20 B22 B19 -99.21(18) . . . . ?
B21 B20 B22 B19 -137.73(17) . . . . ?
B13 B20 B22 B19 -37.64(17) . . . . ?
C12 B20 B22 B21 38.52(15) . . . . ?
B19 B20 B22 B21 137.73(17) . . . . ?
B13 B20 B22 B21 100.10(18) . . . . ?
C12 B20 B22 B17 1.5(2) . . . . ?
B21 B20 B22 B17 -37.00(16) . . . . ?
B19 B20 B22 B17 100.73(18) . . . . ?
B13 B20 B22 B17 63.1(2) . . . . ?
C11 C12 C23A C24A 135.3(4) . . . . ?
B21 C12 C23A C24A -88.1(4) . . . . ?
B13 C12 C23A C24A 64.5(5) . . . . ?
B20 C12 C23A C24A -13.2(6) . . . . ?
B16 C12 C23A C24A -157.5(3) . . . . ?
C12 C23A C24A C25A 179.1(4) . . . . ?
C23A C24A C25A C26A -67.1(6) . . . . ?
C11 C12 C23B C24B -149.9(12) . . . . ?
B21 C12 C23B C24B 9(2) . . . . ?
B13 C12 C23B C24B 147.3(13) . . . . ?
B20 C12 C23B C24B 82.1(15) . . . . ?
B16 C12 C23B C24B -78.7(17) . . . . ?
C12 C23B C24B C25B 175.9(13) . . . . ?
C23B C24B C25B C26B -174(2) . . . . ?

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.046

