# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
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data_dm17434
_database_code_depnum_ccdc_archive 'CCDC 1838965'
loop_
_audit_author_name
_audit_author_address
'xueyan Wu'
;Xinjiang university
China
;
_audit_update_record             
;
2018-04-23 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_audit_creation_date             2017-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 B10 O2'
_chemical_formula_sum            'C26 H24 B10 O2'
_chemical_formula_weight         476.55
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.0788(12)
_cell_length_b                   11.9888(11)
_cell_length_c                   15.4045(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.346(2)
_cell_angle_gamma                90
_cell_volume                     2588.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4717
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.467
_cell_measurement_theta_min      2.236
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0362 before and 0.0318 after correction. The Ratio of minimum to maximum transmission is 0.9229. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21015
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.614
_diffrn_reflns_theta_min         2.156
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3898
_reflns_number_total             5992
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5992
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.028
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1624
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26)
2.b Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4A), B5(H5A), B6(H6), B7(H7), B8(H8A), B9(H9A), B10(H10A),
 B11(H11A), B12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.39443(10) 0.57241(12) 0.55098(8) 0.0743(4) Uani 1 1 d . . . . .
O2 O 0.54585(8) 0.43260(10) 0.12291(8) 0.0610(3) Uani 1 1 d . . . . .
C1 C 0.15065(10) 0.66781(13) 0.25031(10) 0.0464(4) Uani 1 1 d . . . . .
C2 C 0.18554(10) 0.62267(12) 0.15166(10) 0.0421(3) Uani 1 1 d . . . . .
C3 C 0.21790(11) 0.64618(13) 0.33019(10) 0.0481(4) Uani 1 1 d . . . . .
C4 C 0.30514(13) 0.70215(16) 0.34430(12) 0.0605(5) Uani 1 1 d . . . . .
H4 H 0.321076 0.755035 0.303941 0.073 Uiso 1 1 calc R . . . .
C5 C 0.36821(14) 0.68104(17) 0.41647(12) 0.0718(6) Uani 1 1 d . . . . .
H5 H 0.426511 0.717766 0.425163 0.086 Uiso 1 1 calc R . . . .
C6 C 0.34110(13) 0.60349(15) 0.47481(11) 0.0590(5) Uani 1 1 d . . . . .
C7 C 0.33834(14) 0.49538(15) 0.59026(12) 0.0612(5) Uani 1 1 d . . . . .
C8 C 0.36356(17) 0.44306(18) 0.66890(13) 0.0780(6) Uani 1 1 d . . . . .
H8 H 0.422132 0.456011 0.700386 0.094 Uiso 1 1 calc R . . . .
C9 C 0.29793(18) 0.37103(18) 0.69828(14) 0.0760(6) Uani 1 1 d . . . . .
H9 H 0.311963 0.334733 0.751285 0.091 Uiso 1 1 calc R . . . .
C10 C 0.21146(16) 0.35129(17) 0.65080(13) 0.0722(6) Uani 1 1 d . . . . .
H10 H 0.168694 0.301670 0.672433 0.087 Uiso 1 1 calc R . . . .
C11 C 0.18703(13) 0.40335(15) 0.57215(12) 0.0620(5) Uani 1 1 d . . . . .
H11 H 0.128692 0.389414 0.540559 0.074 Uiso 1 1 calc R . . . .
C12 C 0.25234(13) 0.47754(13) 0.54131(11) 0.0529(4) Uani 1 1 d . . . . .
C13 C 0.25440(11) 0.54772(13) 0.46470(10) 0.0495(4) Uani 1 1 d . . . . .
C14 C 0.19261(11) 0.56864(13) 0.39132(10) 0.0495(4) Uani 1 1 d . . . . .
H14 H 0.134626 0.531212 0.382879 0.059 Uiso 1 1 calc R . . . .
C15 C 0.28193(10) 0.57068(12) 0.14911(9) 0.0418(3) Uani 1 1 d . . . . .
C16 C 0.29517(12) 0.45618(14) 0.16394(13) 0.0602(5) Uani 1 1 d . . . . .
H16 H 0.244028 0.413635 0.179142 0.072 Uiso 1 1 calc R . . . .
C17 C 0.38178(12) 0.40447(14) 0.15671(14) 0.0662(5) Uani 1 1 d . . . . .
H17 H 0.389776 0.328328 0.166369 0.079 Uiso 1 1 calc R . . . .
C18 C 0.45530(11) 0.47023(14) 0.13470(11) 0.0508(4) Uani 1 1 d . . . . .
C19 C 0.59537(11) 0.52629(14) 0.09970(11) 0.0509(4) Uani 1 1 d . . . . .
C20 C 0.69010(12) 0.52617(17) 0.08159(12) 0.0627(5) Uani 1 1 d . . . . .
H20 H 0.726207 0.461137 0.082893 0.075 Uiso 1 1 calc R . . . .
C21 C 0.72704(13) 0.6272(2) 0.06177(13) 0.0737(6) Uani 1 1 d . . . . .
H21 H 0.790037 0.631080 0.048434 0.088 Uiso 1 1 calc R . . . .
C22 C 0.67330(13) 0.72463(19) 0.06092(14) 0.0779(6) Uani 1 1 d . . . . .
H22 H 0.701508 0.792127 0.048269 0.094 Uiso 1 1 calc R . . . .
C23 C 0.57887(12) 0.72311(16) 0.07851(12) 0.0641(5) Uani 1 1 d . . . . .
H23 H 0.543132 0.788417 0.077490 0.077 Uiso 1 1 calc R . . . .
C24 C 0.53879(10) 0.62104(14) 0.09777(10) 0.0475(4) Uani 1 1 d . . . . .
C25 C 0.44630(10) 0.58396(13) 0.12023(9) 0.0423(3) Uani 1 1 d . . . . .
C26 C 0.35817(10) 0.63471(12) 0.12665(9) 0.0425(3) Uani 1 1 d . . . . .
H26 H 0.350473 0.710683 0.115998 0.051 Uiso 1 1 calc R . . . .
B3 B 0.09864(12) 0.55045(15) 0.20059(12) 0.0457(4) Uani 1 1 d . . . . .
H3 H 0.109441 0.465792 0.227235 0.055 Uiso 1 1 calc R . . . .
B4 B 0.03058(13) 0.65185(17) 0.25096(15) 0.0577(5) Uani 1 1 d . . . . .
H4A H -0.004237 0.633049 0.310296 0.069 Uiso 1 1 calc R . . . .
B5 B 0.08076(14) 0.78462(17) 0.23416(16) 0.0635(6) Uani 1 1 d . . . . .
H5A H 0.078798 0.852275 0.282195 0.076 Uiso 1 1 calc R . . . .
B6 B 0.17981(13) 0.76446(15) 0.17332(14) 0.0528(5) Uani 1 1 d . . . . .
H6 H 0.243208 0.818313 0.182392 0.063 Uiso 1 1 calc R . . . .
B7 B 0.08819(13) 0.57600(16) 0.08661(13) 0.0511(4) Uani 1 1 d . . . . .
H7 H 0.090893 0.508185 0.038806 0.061 Uiso 1 1 calc R . . . .
B8 B -0.01092(13) 0.59534(17) 0.14845(14) 0.0570(5) Uani 1 1 d . . . . .
H8A H -0.073312 0.539776 0.140828 0.068 Uiso 1 1 calc R . . . .
B9 B -0.02246(15) 0.74083(18) 0.16818(17) 0.0665(6) Uani 1 1 d . . . . .
H9A H -0.092381 0.780203 0.172797 0.080 Uiso 1 1 calc R . . . .
B10 B 0.07115(14) 0.81030(17) 0.12057(16) 0.0656(6) Uani 1 1 d . . . . .
H10A H 0.062497 0.895412 0.094356 0.079 Uiso 1 1 calc R . . . .
B11 B 0.13906(14) 0.70880(16) 0.07006(14) 0.0562(5) Uani 1 1 d . . . . .
H11A H 0.175235 0.727315 0.011432 0.067 Uiso 1 1 calc R . . . .
B12 B 0.01351(14) 0.69405(17) 0.06676(16) 0.0619(5) Uani 1 1 d . . . . .
H12 H -0.033024 0.703200 0.005739 0.074 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
O1 C6 1.384(2) . ?
O1 C7 1.390(2) . ?
O2 C18 1.3803(18) . ?
O2 C19 1.386(2) . ?
C1 C2 1.727(2) . ?
C1 C3 1.504(2) . ?
C1 B3 1.731(2) . ?
C1 B4 1.702(2) . ?
C1 B5 1.716(2) . ?
C1 B6 1.734(2) . ?
C2 C15 1.4972(19) . ?
C2 B3 1.728(2) . ?
C2 B6 1.736(2) . ?
C2 B7 1.715(2) . ?
C2 B11 1.709(2) . ?
C3 C4 1.399(2) . ?
C3 C14 1.393(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(3) . ?
C6 C13 1.388(2) . ?
C7 C8 1.381(3) . ?
C7 C12 1.382(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.394(2) . ?
C12 C13 1.452(2) . ?
C13 C14 1.383(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.401(2) . ?
C15 C26 1.3894(19) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(2) . ?
C18 C25 1.385(2) . ?
C19 C20 1.388(2) . ?
C19 C24 1.386(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.364(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(2) . ?
C24 C25 1.448(2) . ?
C25 C26 1.3936(19) . ?
C26 H26 0.9300 . ?
B3 H3 1.1000 . ?
B3 B4 1.771(3) . ?
B3 B7 1.775(3) . ?
B3 B8 1.756(3) . ?
B4 H4A 1.1000 . ?
B4 B5 1.770(3) . ?
B4 B8 1.767(3) . ?
B4 B9 1.773(3) . ?
B5 H5A 1.1000 . ?
B5 B6 1.768(3) . ?
B5 B9 1.774(3) . ?
B5 B10 1.769(3) . ?
B6 H6 1.1000 . ?
B6 B10 1.752(3) . ?
B6 B11 1.770(3) . ?
B7 H7 1.1000 . ?
B7 B8 1.776(3) . ?
B7 B11 1.774(3) . ?
B7 B12 1.773(3) . ?
B8 H8A 1.1000 . ?
B8 B9 1.781(3) . ?
B8 B12 1.784(3) . ?
B9 H9A 1.1000 . ?
B9 B10 1.774(3) . ?
B9 B12 1.777(4) . ?
B10 H10A 1.1000 . ?
B10 B11 1.772(3) . ?
B10 B12 1.778(3) . ?
B11 H11A 1.1000 . ?
B11 B12 1.773(3) . ?
B12 H12 1.1000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 C7 105.22(14) . . ?
C18 O2 C19 105.18(12) . . ?
C2 C1 B3 59.96(9) . . ?
C2 C1 B6 60.19(10) . . ?
C3 C1 C2 117.20(12) . . ?
C3 C1 B3 115.46(12) . . ?
C3 C1 B4 121.72(13) . . ?
C3 C1 B5 124.62(14) . . ?
C3 C1 B6 120.25(13) . . ?
B3 C1 B6 110.96(13) . . ?
B4 C1 C2 109.51(12) . . ?
B4 C1 B3 62.09(10) . . ?
B4 C1 B5 62.38(11) . . ?
B4 C1 B6 112.18(13) . . ?
B5 C1 C2 109.54(13) . . ?
B5 C1 B3 112.70(13) . . ?
B5 C1 B6 61.63(11) . . ?
C1 C2 B3 60.15(9) . . ?
C1 C2 B6 60.12(10) . . ?
C15 C2 C1 119.10(12) . . ?
C15 C2 B3 118.89(12) . . ?
C15 C2 B6 118.12(12) . . ?
C15 C2 B7 121.73(13) . . ?
C15 C2 B11 121.20(13) . . ?
B3 C2 B6 111.06(12) . . ?
B7 C2 C1 109.82(12) . . ?
B7 C2 B3 62.07(10) . . ?
B7 C2 B6 112.52(12) . . ?
B11 C2 C1 109.69(12) . . ?
B11 C2 B3 112.67(12) . . ?
B11 C2 B6 61.85(11) . . ?
B11 C2 B7 62.41(10) . . ?
C4 C3 C1 121.42(15) . . ?
C14 C3 C1 119.16(13) . . ?
C14 C3 C4 119.42(16) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.81(17) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 121.5 . . ?
C6 C5 C4 117.03(17) . . ?
C6 C5 H5 121.5 . . ?
O1 C6 C13 111.56(16) . . ?
C5 C6 O1 125.15(16) . . ?
C5 C6 C13 123.27(17) . . ?
C8 C7 O1 125.00(19) . . ?
C8 C7 C12 123.3(2) . . ?
C12 C7 O1 111.70(16) . . ?
C7 C8 H8 121.7 . . ?
C9 C8 C7 116.7(2) . . ?
C9 C8 H8 121.7 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.4(2) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.6(2) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 121.0 . . ?
C10 C11 C12 118.04(19) . . ?
C12 C11 H11 121.0 . . ?
C7 C12 C11 119.00(17) . . ?
C7 C12 C13 105.73(16) . . ?
C11 C12 C13 135.27(17) . . ?
C6 C13 C12 105.78(16) . . ?
C14 C13 C6 118.94(16) . . ?
C14 C13 C12 135.28(16) . . ?
C3 C14 H14 120.2 . . ?
C13 C14 C3 119.51(15) . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C2 120.71(13) . . ?
C26 C15 C2 119.98(13) . . ?
C26 C15 C16 119.20(14) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.10(15) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 121.5 . . ?
C18 C17 C16 117.06(15) . . ?
C18 C17 H17 121.5 . . ?
O2 C18 C25 111.86(14) . . ?
C17 C18 O2 124.98(15) . . ?
C17 C18 C25 123.15(14) . . ?
O2 C19 C20 124.53(16) . . ?
C24 C19 O2 111.57(14) . . ?
C24 C19 C20 123.89(17) . . ?
C19 C20 H20 122.0 . . ?
C21 C20 C19 115.96(17) . . ?
C21 C20 H20 122.0 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 121.96(17) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.31(19) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 121.0 . . ?
C22 C23 C24 118.06(18) . . ?
C24 C23 H23 121.0 . . ?
C19 C24 C23 118.80(15) . . ?
C19 C24 C25 105.72(14) . . ?
C23 C24 C25 135.46(15) . . ?
C18 C25 C24 105.65(13) . . ?
C18 C25 C26 119.14(13) . . ?
C26 C25 C24 135.17(14) . . ?
C15 C26 C25 119.34(14) . . ?
C15 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C1 B3 H3 123.1 . . ?
C1 B3 B4 58.14(10) . . ?
C1 B3 B7 106.85(12) . . ?
C1 B3 B8 105.70(13) . . ?
C2 B3 C1 59.89(9) . . ?
C2 B3 H3 123.1 . . ?
C2 B3 B4 106.33(12) . . ?
C2 B3 B7 58.59(9) . . ?
C2 B3 B8 105.92(13) . . ?
B4 B3 H3 122.1 . . ?
B4 B3 B7 108.46(14) . . ?
B7 B3 H3 121.6 . . ?
B8 B3 H3 122.6 . . ?
B8 B3 B4 60.13(12) . . ?
B8 B3 B7 60.41(11) . . ?
C1 B4 B3 59.76(9) . . ?
C1 B4 H4A 123.2 . . ?
C1 B4 B5 59.20(10) . . ?
C1 B4 B8 106.48(13) . . ?
C1 B4 B9 106.26(14) . . ?
B3 B4 H4A 121.6 . . ?
B3 B4 B9 107.86(15) . . ?
B5 B4 B3 108.27(13) . . ?
B5 B4 H4A 121.4 . . ?
B5 B4 B9 60.06(12) . . ?
B8 B4 B3 59.51(11) . . ?
B8 B4 H4A 121.9 . . ?
B8 B4 B5 108.50(15) . . ?
B8 B4 B9 60.39(12) . . ?
B9 B4 H4A 122.0 . . ?
C1 B5 B4 58.42(10) . . ?
C1 B5 H5A 123.7 . . ?
C1 B5 B6 59.69(10) . . ?
C1 B5 B9 105.64(14) . . ?
C1 B5 B10 105.98(14) . . ?
B4 B5 H5A 122.0 . . ?
B4 B5 B9 60.05(12) . . ?
B6 B5 B4 107.45(14) . . ?
B6 B5 H5A 121.9 . . ?
B6 B5 B9 107.48(17) . . ?
B6 B5 B10 59.40(12) . . ?
B9 B5 H5A 122.2 . . ?
B10 B5 B4 107.83(15) . . ?
B10 B5 H5A 122.2 . . ?
B10 B5 B9 60.11(13) . . ?
C1 B6 C2 59.69(9) . . ?
C1 B6 B5 58.68(11) . . ?
C1 B6 H6 123.1 . . ?
C1 B6 B10 105.94(13) . . ?
C1 B6 B11 106.56(12) . . ?
C2 B6 B5 106.80(13) . . ?
C2 B6 H6 123.2 . . ?
C2 B6 B10 105.80(13) . . ?
C2 B6 B11 58.34(10) . . ?
B5 B6 H6 121.6 . . ?
B5 B6 B11 108.80(14) . . ?
B10 B6 B5 60.35(12) . . ?
B10 B6 H6 122.5 . . ?
B10 B6 B11 60.38(12) . . ?
B11 B6 H6 121.8 . . ?
C2 B7 B3 59.34(10) . . ?
C2 B7 H7 123.8 . . ?
C2 B7 B8 105.61(14) . . ?
C2 B7 B11 58.64(10) . . ?
C2 B7 B12 105.62(13) . . ?
B3 B7 H7 122.0 . . ?
B3 B7 B8 59.26(11) . . ?
B8 B7 H7 122.2 . . ?
B11 B7 B3 107.44(14) . . ?
B11 B7 H7 121.8 . . ?
B11 B7 B8 107.92(14) . . ?
B12 B7 B3 107.56(15) . . ?
B12 B7 H7 122.1 . . ?
B12 B7 B8 60.36(12) . . ?
B12 B7 B11 59.97(11) . . ?
B3 B8 B4 60.36(11) . . ?
B3 B8 B7 60.32(10) . . ?
B3 B8 H8A 121.5 . . ?
B3 B8 B9 108.21(14) . . ?
B3 B8 B12 107.89(13) . . ?
B4 B8 B7 108.57(13) . . ?
B4 B8 H8A 121.5 . . ?
B4 B8 B9 59.98(13) . . ?
B4 B8 B12 107.86(15) . . ?
B7 B8 H8A 121.5 . . ?
B7 B8 B9 107.94(14) . . ?
B7 B8 B12 59.72(11) . . ?
B9 B8 H8A 121.8 . . ?
B9 B8 B12 59.82(13) . . ?
B12 B8 H8A 122.1 . . ?
B4 B9 B5 59.89(12) . . ?
B4 B9 B8 59.63(12) . . ?
B4 B9 H9A 122.1 . . ?
B4 B9 B10 107.48(14) . . ?
B4 B9 B12 107.88(14) . . ?
B5 B9 B8 107.75(14) . . ?
B5 B9 H9A 121.8 . . ?
B5 B9 B10 59.83(13) . . ?
B5 B9 B12 108.17(15) . . ?
B8 B9 H9A 121.9 . . ?
B10 B9 B8 107.83(15) . . ?
B10 B9 H9A 121.9 . . ?
B10 B9 B12 60.09(13) . . ?
B12 B9 B8 60.19(12) . . ?
B12 B9 H9A 121.5 . . ?
B5 B10 B9 60.06(13) . . ?
B5 B10 H10A 121.3 . . ?
B5 B10 B11 108.67(14) . . ?
B5 B10 B12 108.31(15) . . ?
B6 B10 B5 60.25(12) . . ?
B6 B10 B9 108.12(15) . . ?
B6 B10 H10A 121.6 . . ?
B6 B10 B11 60.31(11) . . ?
B6 B10 B12 108.13(14) . . ?
B9 B10 H10A 121.7 . . ?
B9 B10 B12 60.04(13) . . ?
B11 B10 B9 108.13(14) . . ?
B11 B10 H10A 121.5 . . ?
B11 B10 B12 59.91(12) . . ?
B12 B10 H10A 121.7 . . ?
C2 B11 B6 59.81(10) . . ?
C2 B11 B7 58.94(10) . . ?
C2 B11 B10 106.10(15) . . ?
C2 B11 H11A 123.4 . . ?
C2 B11 B12 105.86(13) . . ?
B6 B11 B7 108.09(14) . . ?
B6 B11 B10 59.30(12) . . ?
B6 B11 H11A 121.7 . . ?
B6 B11 B12 107.59(15) . . ?
B7 B11 H11A 121.5 . . ?
B10 B11 B7 108.16(14) . . ?
B10 B11 H11A 122.1 . . ?
B10 B11 B12 60.24(12) . . ?
B12 B11 B7 59.98(11) . . ?
B12 B11 H11A 122.2 . . ?
B7 B12 B8 59.93(11) . . ?
B7 B12 B9 108.26(15) . . ?
B7 B12 B10 107.92(14) . . ?
B7 B12 H12 121.6 . . ?
B8 B12 H12 122.0 . . ?
B9 B12 B8 59.99(12) . . ?
B9 B12 B10 59.87(13) . . ?
B9 B12 H12 121.6 . . ?
B10 B12 B8 107.49(16) . . ?
B10 B12 H12 122.0 . . ?
B11 B12 B7 60.05(11) . . ?
B11 B12 B8 107.65(14) . . ?
B11 B12 B9 107.96(16) . . ?
B11 B12 B10 59.86(12) . . ?
B11 B12 H12 121.8 . . ?

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

data_mo_d8v18404_0m
_database_code_depnum_ccdc_archive 'CCDC 1843555'
loop_
_audit_author_name
_audit_author_address
'xueyan Wu'
;Xinjiang university
China
;
_audit_update_record             
;
2018-05-16 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H26 B10 Cl2 S2'
_chemical_formula_weight         593.60

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   10.3775(5)
_cell_length_b                   12.6725(6)
_cell_length_c                   12.9325(6)
_cell_angle_alpha                74.1410(10)
_cell_angle_beta                 69.0410(10)
_cell_angle_gamma                67.2340(10)
_cell_volume                     1446.41(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      4.510
_cell_measurement_theta_max      55.173

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.389
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24462
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.385
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5344
_reflns_number_gt                4888
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0825P)²+2.2986P] 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         5344
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1632
_refine_ls_wR_factor_gt          0.1591
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
S1 S 0.38284(7) 0.56605(6) 0.84342(6) 0.02764(19) Uani 1 1 d . . . . .
S2 S 0.84731(8) 0.97391(6) 0.37540(5) 0.0341(2) Uani 1 1 d . . . . .
C1 C 0.5442(3) 0.4580(2) 0.7926(2) 0.0243(5) Uani 1 1 d . . . . .
C2 C 0.5558(3) 0.3639(2) 0.7494(2) 0.0308(6) Uani 1 1 d . . . . .
H2 H 0.4727 0.3570 0.7403 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6907(4) 0.2814(2) 0.7203(2) 0.0356(7) Uani 1 1 d . . . . .
H3 H 0.7001 0.2156 0.6931 0.043 Uiso 1 1 calc R U . . .
C4 C 0.8144(3) 0.2933(2) 0.7305(2) 0.0354(6) Uani 1 1 d . . . . .
H4 H 0.9065 0.2355 0.7103 0.042 Uiso 1 1 calc R U . . .
C5 C 0.8030(3) 0.3887(2) 0.7696(2) 0.0282(6) Uani 1 1 d . . . . .
H5 H 0.8875 0.3977 0.7742 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6675(3) 0.4715(2) 0.8021(2) 0.0224(5) Uani 1 1 d . . . . .
C7 C 0.6279(3) 0.5740(2) 0.85150(19) 0.0198(5) Uani 1 1 d . . . . .
C8 C 0.4768(3) 0.6318(2) 0.88001(19) 0.0208(5) Uani 1 1 d . . . . .
C9 C 0.4163(3) 0.7298(2) 0.9318(2) 0.0241(5) Uani 1 1 d . . . . .
H9 H 0.3140 0.7675 0.9522 0.029 Uiso 1 1 calc R U . . .
C10 C 0.5081(3) 0.7710(2) 0.9531(2) 0.0223(5) Uani 1 1 d . . . . .
H10 H 0.4679 0.8381 0.9881 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6601(3) 0.7155(2) 0.92384(19) 0.0192(5) Uani 1 1 d . . . . .
C12 C 0.7190(3) 0.6167(2) 0.87359(19) 0.0206(5) Uani 1 1 d . . . . .
H12 H 0.8213 0.5784 0.8543 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7548(2) 0.75774(19) 0.95636(19) 0.0185(5) Uani 1 1 d . . . . .
C14 C 0.8567(3) 0.8408(2) 0.85636(19) 0.0191(5) Uani 1 1 d . . . . .
C15 C 0.8519(3) 0.8677(2) 0.73706(19) 0.0203(5) Uani 1 1 d . . . . .
C16 C 0.9745(3) 0.8133(2) 0.6558(2) 0.0278(6) Uani 1 1 d . . . . .
H16 H 1.0551 0.7558 0.6784 0.033 Uiso 1 1 calc R U . . .
C17 C 0.9808(3) 0.8411(2) 0.5442(2) 0.0308(6) Uani 1 1 d . . . . .
H17 H 1.0652 0.8040 0.4899 0.037 Uiso 1 1 calc R U . . .
C18 C 0.8619(3) 0.9245(2) 0.5117(2) 0.0264(5) Uani 1 1 d . . . . .
C19 C 0.7367(3) 0.9793(2) 0.5915(2) 0.0232(5) Uani 1 1 d . . . . .
C20 C 0.7326(3) 0.9507(2) 0.7047(2) 0.0221(5) Uani 1 1 d . . . . .
H20 H 0.6488 0.9878 0.7593 0.026 Uiso 1 1 calc R U . . .
C21 C 0.6251(3) 1.0629(2) 0.5404(2) 0.0263(5) Uani 1 1 d . . . . .
C22 C 0.6715(3) 1.0686(2) 0.4235(2) 0.0292(6) Uani 1 1 d . . . . .
C23 C 0.5808(4) 1.1424(3) 0.3574(2) 0.0382(7) Uani 1 1 d . . . . .
H23 H 0.6133 1.1465 0.2782 0.046 Uiso 1 1 calc R U . . .
C24 C 0.4440(4) 1.2085(3) 0.4092(3) 0.0415(7) Uani 1 1 d . . . . .
H24 H 0.3812 1.2590 0.3651 0.050 Uiso 1 1 calc R U . . .
C25 C 0.3951(4) 1.2033(3) 0.5253(3) 0.0388(7) Uani 1 1 d . . . . .
H25 H 0.2994 1.2496 0.5594 0.047 Uiso 1 1 calc R U . . .
C26 C 0.4850(3) 1.1309(2) 0.5913(2) 0.0323(6) Uani 1 1 d . . . . .
H26 H 0.4515 1.1276 0.6704 0.039 Uiso 1 1 calc R U . . .
B1 B 0.8587(3) 0.7728(2) 1.1205(2) 0.0234(6) Uani 1 1 d . . . . .
B2 B 0.6981(3) 0.8035(2) 1.0827(2) 0.0209(5) Uani 1 1 d . . . . .
B3 B 0.8454(3) 0.6737(2) 1.0528(2) 0.0209(5) Uani 1 1 d . . . . .
H3A H 0.8379 0.5861 1.0970 0.025 Uiso 1 1 calc R U . . .
B4 B 1.0099(3) 0.7070(2) 1.0115(2) 0.0228(6) Uani 1 1 d . . . . .
B5 B 0.9640(3) 0.8561(2) 1.0187(2) 0.0243(6) Uani 1 1 d . . . . .
H5A H 1.0352 0.8883 1.0415 0.029 Uiso 1 1 calc R U . . .
B6 B 0.7703(3) 0.9163(2) 1.0612(2) 0.0234(6) Uani 1 1 d . . . . .
B7 B 0.7054(3) 0.9048(2) 0.9569(2) 0.0195(5) Uani 1 1 d . . . . .
B8 B 0.9416(3) 0.6988(2) 0.9082(2) 0.0200(5) Uani 1 1 d . . . . .
H8 H 0.9963 0.6279 0.8556 0.024 Uiso 1 1 calc R U . . .
B9 B 1.0155(3) 0.8107(2) 0.8873(2) 0.0225(6) Uani 1 1 d . . . . .
B10 B 0.8682(3) 0.9398(2) 0.9176(2) 0.0227(6) Uani 1 1 d . . . . .
H7 H 0.609(3) 0.963(2) 0.933(2) 0.019(6) Uiso 1 1 d . . . . .
H2A H 0.598(3) 0.803(3) 1.131(3) 0.030(8) Uiso 1 1 d . . . . .
H1 H 0.856(3) 0.754(3) 1.204(3) 0.033(8) Uiso 1 1 d . . . . .
H9A H 1.117(3) 0.812(3) 0.815(3) 0.031(8) Uiso 1 1 d . . . . .
H6 H 0.708(4) 0.990(3) 1.111(3) 0.035(8) Uiso 1 1 d . . . . .
H4A H 1.108(3) 0.641(3) 1.025(3) 0.032(8) Uiso 1 1 d . . . . .
H10A H 0.873(3) 1.027(3) 0.863(3) 0.029(8) Uiso 1 1 d . . . . .
Cl1 Cl 0.66210(16) 0.38557(15) 0.43665(13) 0.1073(6) Uani 1 1 d . . . . .
Cl2 Cl 0.8227(4) 0.5187(2) 0.3461(2) 0.0961(10) Uani 0.5 1 d . . P A 1
Cl2' Cl 0.8990(3) 0.4970(3) 0.4046(4) 0.1043(11) Uani 0.5 1 d . . P A 2
C27 C 0.7184(7) 0.4828(5) 0.4706(4) 0.0902(16) Uani 1 1 d . . . . .
H27A H 0.7733 0.4450 0.5241 0.108 Uiso 0.5 1 d R U P A 1
H27B H 0.6773 0.5487 0.4959 0.108 Uiso 0.5 1 d R U P A 1
H27C H 0.7073 0.4635 0.5498 0.108 Uiso 0.5 1 d R U P A 2
H27D H 0.6498 0.5585 0.4582 0.108 Uiso 0.5 1 d 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
S1 C1 1.744(3) . ?
S1 C8 1.745(2) . ?
S2 C18 1.743(3) . ?
S2 C22 1.749(3) . ?
C1 C2 1.398(4) . ?
C1 C6 1.404(4) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.455(3) . ?
C7 C12 1.394(3) . ?
C7 C8 1.405(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.410(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C11 C13 1.501(3) . ?
C12 H12 0.9500 . ?
C13 B3 1.707(3) . ?
C13 B2 1.708(3) . ?
C13 B8 1.725(3) . ?
C13 B7 1.732(3) . ?
C13 C14 1.743(3) . ?
C14 C15 1.501(3) . ?
C14 B9 1.710(3) . ?
C14 B10 1.715(3) . ?
C14 B7 1.715(3) . ?
C14 B8 1.732(3) . ?
C15 C20 1.391(3) . ?
C15 C16 1.400(3) . ?
C16 C17 1.373(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(4) . ?
C19 C20 1.398(3) . ?
C19 C21 1.455(3) . ?
C20 H20 0.9500 . ?
C21 C26 1.395(4) . ?
C21 C22 1.403(4) . ?
C22 C23 1.396(4) . ?
C23 C24 1.368(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
B1 B2 1.774(4) . ?
B1 B5 1.774(4) . ?
B1 B3 1.784(4) . ?
B1 B6 1.786(4) . ?
B1 B4 1.786(4) . ?
B1 H1 1.03(3) . ?
B2 B6 1.773(4) . ?
B2 B7 1.774(4) . ?
B2 B3 1.780(4) . ?
B2 H2A 1.00(3) . ?
B3 B4 1.778(4) . ?
B3 B8 1.784(4) . ?
B3 H3A 1.1200 . ?
B4 B8 1.764(4) . ?
B4 B9 1.775(4) . ?
B4 B5 1.781(4) . ?
B4 H4A 1.07(3) . ?
B5 B9 1.775(4) . ?
B5 B6 1.782(4) . ?
B5 B10 1.783(4) . ?
B5 H5A 1.1200 . ?
B6 B7 1.769(4) . ?
B6 B10 1.775(4) . ?
B6 H6 1.12(3) . ?
B7 B10 1.776(4) . ?
B7 H7 1.08(3) . ?
B8 B9 1.776(4) . ?
B8 H8 1.1200 . ?
B9 B10 1.776(4) . ?
B9 H9A 1.13(3) . ?
B10 H10A 1.14(3) . ?
Cl1 C27 1.758(7) . ?
Cl2 C27 1.644(6) . ?
Cl2' C27 1.818(7) . ?
C27 H27A 0.9595 . ?
C27 H27B 0.8710 . ?
C27 H27C 0.9598 . ?
C27 H27D 0.9601 . ?

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
C1 S1 C8 91.29(12) . . ?
C18 S2 C22 91.19(13) . . ?
C2 C1 C6 121.2(2) . . ?
C2 C1 S1 125.8(2) . . ?
C6 C1 S1 112.97(19) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 120.9(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C7 129.4(2) . . ?
C1 C6 C7 111.2(2) . . ?
C12 C7 C8 119.5(2) . . ?
C12 C7 C6 128.3(2) . . ?
C8 C7 C6 112.2(2) . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 S1 126.59(19) . . ?
C7 C8 S1 112.32(18) . . ?
C10 C9 C8 118.7(2) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 121.3(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 C13 120.8(2) . . ?
C10 C11 C13 119.5(2) . . ?
C11 C12 C7 119.9(2) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C13 B3 120.71(19) . . ?
C11 C13 B2 120.72(19) . . ?
B3 C13 B2 62.84(15) . . ?
C11 C13 B8 119.02(19) . . ?
B3 C13 B8 62.63(15) . . ?
B2 C13 B8 113.06(18) . . ?
C11 C13 B7 118.48(19) . . ?
B3 C13 B7 113.13(18) . . ?
B2 C13 B7 62.07(15) . . ?
B8 C13 B7 110.43(18) . . ?
C11 C13 C14 120.16(18) . . ?
B3 C13 C14 110.05(17) . . ?
B2 C13 C14 109.03(17) . . ?
B8 C13 C14 59.94(14) . . ?
B7 C13 C14 59.14(14) . . ?
C15 C14 B9 121.02(19) . . ?
C15 C14 B10 121.46(19) . . ?
B9 C14 B10 62.46(15) . . ?
C15 C14 B7 119.07(19) . . ?
B9 C14 B7 112.75(18) . . ?
B10 C14 B7 62.36(15) . . ?
C15 C14 B8 117.92(19) . . ?
B9 C14 B8 62.14(15) . . ?
B10 C14 B8 112.95(18) . . ?
B7 C14 B8 110.87(18) . . ?
C15 C14 C13 119.68(18) . . ?
B9 C14 C13 109.16(17) . . ?
B10 C14 C13 109.84(18) . . ?
B7 C14 C13 60.10(14) . . ?
B8 C14 C13 59.50(14) . . ?
C20 C15 C16 119.6(2) . . ?
C20 C15 C14 121.5(2) . . ?
C16 C15 C14 118.8(2) . . ?
C17 C16 C15 121.4(2) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 119.0(2) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C19 120.8(2) . . ?
C17 C18 S2 126.7(2) . . ?
C19 C18 S2 112.5(2) . . ?
C20 C19 C18 119.4(2) . . ?
C20 C19 C21 128.5(2) . . ?
C18 C19 C21 112.1(2) . . ?
C15 C20 C19 119.7(2) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C26 C21 C22 119.3(2) . . ?
C26 C21 C19 129.3(2) . . ?
C22 C21 C19 111.4(2) . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 S2 126.0(2) . . ?
C21 C22 S2 112.8(2) . . ?
C24 C23 C22 118.5(3) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 119.3(3) . . ?
C25 C26 H26 120.4 . . ?
C21 C26 H26 120.4 . . ?
B2 B1 B5 107.91(19) . . ?
B2 B1 B3 60.05(15) . . ?
B5 B1 B3 108.17(19) . . ?
B2 B1 B6 59.76(16) . . ?
B5 B1 B6 60.07(16) . . ?
B3 B1 B6 107.95(19) . . ?
B2 B1 B4 107.42(19) . . ?
B5 B1 B4 60.02(16) . . ?
B3 B1 B4 59.72(15) . . ?
B6 B1 B4 107.63(19) . . ?
B2 B1 H1 120.3(17) . . ?
B5 B1 H1 122.3(17) . . ?
B3 B1 H1 122.1(17) . . ?
B6 B1 H1 120.4(17) . . ?
B4 B1 H1 124.0(17) . . ?
C13 B2 B6 106.64(19) . . ?
C13 B2 B1 105.93(19) . . ?
B6 B2 B1 60.46(16) . . ?
C13 B2 B7 59.63(14) . . ?
B6 B2 B7 59.82(15) . . ?
B1 B2 B7 107.88(19) . . ?
C13 B2 B3 58.54(14) . . ?
B6 B2 B3 108.7(2) . . ?
B1 B2 B3 60.26(15) . . ?
B7 B2 B3 107.69(18) . . ?
C13 B2 H2A 116.0(18) . . ?
B6 B2 H2A 125.0(18) . . ?
B1 B2 H2A 130.2(17) . . ?
B7 B2 H2A 115.7(18) . . ?
B3 B2 H2A 122.4(18) . . ?
C13 B3 B4 105.73(18) . . ?
C13 B3 B2 58.62(14) . . ?
B4 B3 B2 107.52(19) . . ?
C13 B3 B8 59.18(14) . . ?
B4 B3 B8 59.38(15) . . ?
B2 B3 B8 106.94(18) . . ?
C13 B3 B1 105.55(18) . . ?
B4 B3 B1 60.21(16) . . ?
B2 B3 B1 59.69(15) . . ?
B8 B3 B1 107.28(19) . . ?
C13 B3 H3A 123.7 . . ?
B4 B3 H3A 122.2 . . ?
B2 B3 H3A 122.2 . . ?
B8 B3 H3A 122.2 . . ?
B1 B3 H3A 122.3 . . ?
B8 B4 B9 60.26(15) . . ?
B8 B4 B3 60.48(15) . . ?
B9 B4 B3 108.84(19) . . ?
B8 B4 B5 107.97(19) . . ?
B9 B4 B5 59.89(16) . . ?
B3 B4 B5 108.16(19) . . ?
B8 B4 B1 108.04(19) . . ?
B9 B4 B1 107.80(19) . . ?
B3 B4 B1 60.07(15) . . ?
B5 B4 B1 59.65(16) . . ?
B8 B4 H4A 118.7(17) . . ?
B9 B4 H4A 120.6(17) . . ?
B3 B4 H4A 120.3(17) . . ?
B5 B4 H4A 124.2(17) . . ?
B1 B4 H4A 124.2(17) . . ?
B1 B5 B9 108.35(19) . . ?
B1 B5 B4 60.33(16) . . ?
B9 B5 B4 59.90(16) . . ?
B1 B5 B6 60.29(16) . . ?
B9 B5 B6 107.60(19) . . ?
B4 B5 B6 108.05(19) . . ?
B1 B5 B10 108.4(2) . . ?
B9 B5 B10 59.88(15) . . ?
B4 B5 B10 107.93(19) . . ?
B6 B5 B10 59.74(16) . . ?
B1 B5 H5A 121.2 . . ?
B9 B5 H5A 121.9 . . ?
B4 B5 H5A 121.7 . . ?
B6 B5 H5A 121.9 . . ?
B10 B5 H5A 121.8 . . ?
B7 B6 B2 60.10(15) . . ?
B7 B6 B10 60.13(15) . . ?
B2 B6 B10 108.62(19) . . ?
B7 B6 B5 107.53(19) . . ?
B2 B6 B5 107.58(19) . . ?
B10 B6 B5 60.14(16) . . ?
B7 B6 B1 107.57(19) . . ?
B2 B6 B1 59.78(15) . . ?
B10 B6 B1 108.2(2) . . ?
B5 B6 B1 59.64(16) . . ?
B7 B6 H6 119.5(16) . . ?
B2 B6 H6 119.9(17) . . ?
B10 B6 H6 121.3(16) . . ?
B5 B6 H6 124.7(17) . . ?
B1 B6 H6 123.4(16) . . ?
C14 B7 C13 60.75(14) . . ?
C14 B7 B6 106.13(19) . . ?
C13 B7 B6 105.80(18) . . ?
C14 B7 B2 107.31(18) . . ?
C13 B7 B2 58.30(14) . . ?
B6 B7 B2 60.08(15) . . ?
C14 B7 B10 58.81(14) . . ?
C13 B7 B10 107.55(18) . . ?
B6 B7 B10 60.12(16) . . ?
B2 B7 B10 108.58(19) . . ?
C14 B7 H7 119.2(14) . . ?
C13 B7 H7 119.1(14) . . ?
B6 B7 H7 127.0(14) . . ?
B2 B7 H7 122.7(14) . . ?
B10 B7 H7 123.0(14) . . ?
C13 B8 C14 60.56(14) . . ?
C13 B8 B4 105.55(18) . . ?
C14 B8 B4 105.72(18) . . ?
C13 B8 B9 106.96(18) . . ?
C14 B8 B9 58.30(14) . . ?
B4 B8 B9 60.18(15) . . ?
C13 B8 B3 58.19(14) . . ?
C14 B8 B3 107.02(18) . . ?
B4 B8 B3 60.14(15) . . ?
B9 B8 B3 108.52(19) . . ?
C13 B8 H8 122.9 . . ?
C14 B8 H8 122.8 . . ?
B4 B8 H8 122.9 . . ?
B9 B8 H8 121.8 . . ?
B3 B8 H8 121.8 . . ?
C14 B9 B5 105.97(19) . . ?
C14 B9 B4 106.21(19) . . ?
B5 B9 B4 60.22(16) . . ?
C14 B9 B10 58.91(15) . . ?
B5 B9 B10 60.27(16) . . ?
B4 B9 B10 108.5(2) . . ?
C14 B9 B8 59.56(14) . . ?
B5 B9 B8 107.67(19) . . ?
B4 B9 B8 59.56(15) . . ?
B10 B9 B8 108.01(19) . . ?
C14 B9 H9A 118.3(15) . . ?
B5 B9 H9A 127.4(16) . . ?
B4 B9 H9A 124.9(16) . . ?
B10 B9 H9A 121.4(16) . . ?
B8 B9 H9A 118.3(16) . . ?
C14 B10 B6 105.86(19) . . ?
C14 B10 B9 58.63(14) . . ?
B6 B10 B9 107.9(2) . . ?
C14 B10 B7 58.83(14) . . ?
B6 B10 B7 59.75(15) . . ?
B9 B10 B7 106.84(19) . . ?
C14 B10 B5 105.42(19) . . ?
B6 B10 B5 60.11(16) . . ?
B9 B10 B5 59.85(16) . . ?
B7 B10 B5 107.2(2) . . ?
C14 B10 H10A 116.7(15) . . ?
B6 B10 H10A 127.0(15) . . ?
B9 B10 H10A 120.5(15) . . ?
B7 B10 H10A 118.8(15) . . ?
B5 B10 H10A 128.7(15) . . ?
Cl2 C27 Cl1 99.0(3) . . ?
Cl1 C27 Cl2' 122.7(3) . . ?
Cl2 C27 H27A 111.5 . . ?
Cl1 C27 H27A 111.5 . . ?
Cl2 C27 H27B 101.6 . . ?
Cl1 C27 H27B 136.9 . . ?
H27A C27 H27B 95.4 . . ?
Cl1 C27 H27C 106.5 . . ?
Cl2' C27 H27C 106.4 . . ?
Cl1 C27 H27D 106.8 . . ?
Cl2' C27 H27D 106.7 . . ?
H27C C27 H27D 106.9 . . ?

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
C8 S1 C1 C2 177.6(2) . . . . ?
C8 S1 C1 C6 -0.50(19) . . . . ?
C6 C1 C2 C3 2.7(4) . . . . ?
S1 C1 C2 C3 -175.3(2) . . . . ?
C1 C2 C3 C4 -2.0(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 1.9(4) . . . . ?
C4 C5 C6 C1 -1.2(4) . . . . ?
C4 C5 C6 C7 175.9(3) . . . . ?
C2 C1 C6 C5 -1.1(4) . . . . ?
S1 C1 C6 C5 177.11(19) . . . . ?
C2 C1 C6 C7 -178.7(2) . . . . ?
S1 C1 C6 C7 -0.5(3) . . . . ?
C5 C6 C7 C12 3.2(4) . . . . ?
C1 C6 C7 C12 -179.5(2) . . . . ?
C5 C6 C7 C8 -175.7(2) . . . . ?
C1 C6 C7 C8 1.6(3) . . . . ?
C12 C7 C8 C9 -1.2(3) . . . . ?
C6 C7 C8 C9 177.8(2) . . . . ?
C12 C7 C8 S1 179.01(18) . . . . ?
C6 C7 C8 S1 -2.0(3) . . . . ?
C1 S1 C8 C9 -178.4(2) . . . . ?
C1 S1 C8 C7 1.42(19) . . . . ?
C7 C8 C9 C10 1.2(4) . . . . ?
S1 C8 C9 C10 -179.01(19) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C9 C10 C11 C13 -175.3(2) . . . . ?
C10 C11 C12 C7 0.6(3) . . . . ?
C13 C11 C12 C7 175.3(2) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
C6 C7 C12 C11 -178.6(2) . . . . ?
C12 C11 C13 B3 -61.9(3) . . . . ?
C10 C11 C13 B3 112.8(2) . . . . ?
C12 C11 C13 B2 -136.5(2) . . . . ?
C10 C11 C13 B2 38.1(3) . . . . ?
C12 C11 C13 B8 11.7(3) . . . . ?
C10 C11 C13 B8 -173.6(2) . . . . ?
C12 C11 C13 B7 150.8(2) . . . . ?
C10 C11 C13 B7 -34.6(3) . . . . ?
C12 C11 C13 C14 81.8(3) . . . . ?
C10 C11 C13 C14 -103.5(2) . . . . ?
C11 C13 C14 C15 -1.3(3) . . . . ?
B3 C13 C14 C15 145.9(2) . . . . ?
B2 C13 C14 C15 -147.0(2) . . . . ?
B8 C13 C14 C15 106.8(2) . . . . ?
B7 C13 C14 C15 -108.5(2) . . . . ?
C11 C13 C14 B9 -147.0(2) . . . . ?
B3 C13 C14 B9 0.2(2) . . . . ?
B2 C13 C14 B9 67.4(2) . . . . ?
B8 C13 C14 B9 -38.84(18) . . . . ?
B7 C13 C14 B9 105.8(2) . . . . ?
C11 C13 C14 B10 146.2(2) . . . . ?
B3 C13 C14 B10 -66.5(2) . . . . ?
B2 C13 C14 B10 0.6(2) . . . . ?
B8 C13 C14 B10 -105.6(2) . . . . ?
B7 C13 C14 B10 39.07(18) . . . . ?
C11 C13 C14 B7 107.2(2) . . . . ?
B3 C13 C14 B7 -105.60(19) . . . . ?
B2 C13 C14 B7 -38.44(17) . . . . ?
B8 C13 C14 B7 -144.65(19) . . . . ?
C11 C13 C14 B8 -108.2(2) . . . . ?
B3 C13 C14 B8 39.04(17) . . . . ?
B2 C13 C14 B8 106.2(2) . . . . ?
B7 C13 C14 B8 144.65(19) . . . . ?
B9 C14 C15 C20 -142.6(2) . . . . ?
B10 C14 C15 C20 -67.9(3) . . . . ?
B7 C14 C15 C20 5.7(3) . . . . ?
B8 C14 C15 C20 144.8(2) . . . . ?
C13 C14 C15 C20 75.9(3) . . . . ?
B9 C14 C15 C16 33.2(3) . . . . ?
B10 C14 C15 C16 107.8(3) . . . . ?
B7 C14 C15 C16 -178.6(2) . . . . ?
B8 C14 C15 C16 -39.5(3) . . . . ?
C13 C14 C15 C16 -108.4(2) . . . . ?
C20 C15 C16 C17 1.0(4) . . . . ?
C14 C15 C16 C17 -174.8(2) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C16 C17 C18 S2 179.3(2) . . . . ?
C22 S2 C18 C17 179.9(3) . . . . ?
C22 S2 C18 C19 -0.4(2) . . . . ?
C17 C18 C19 C20 0.9(4) . . . . ?
S2 C18 C19 C20 -178.73(19) . . . . ?
C17 C18 C19 C21 -179.7(2) . . . . ?
S2 C18 C19 C21 0.6(3) . . . . ?
C16 C15 C20 C19 -0.3(4) . . . . ?
C14 C15 C20 C19 175.4(2) . . . . ?
C18 C19 C20 C15 -0.6(4) . . . . ?
C21 C19 C20 C15 -179.8(2) . . . . ?
C20 C19 C21 C26 -3.4(5) . . . . ?
C18 C19 C21 C26 177.3(3) . . . . ?
C20 C19 C21 C22 178.8(2) . . . . ?
C18 C19 C21 C22 -0.5(3) . . . . ?
C26 C21 C22 C23 1.1(4) . . . . ?
C19 C21 C22 C23 179.2(3) . . . . ?
C26 C21 C22 S2 -177.9(2) . . . . ?
C19 C21 C22 S2 0.2(3) . . . . ?
C18 S2 C22 C23 -178.8(3) . . . . ?
C18 S2 C22 C21 0.1(2) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
S2 C22 C23 C24 178.0(2) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
C24 C25 C26 C21 -0.2(5) . . . . ?
C22 C21 C26 C25 -0.6(4) . . . . ?
C19 C21 C26 C25 -178.3(3) . . . . ?
C11 C13 B2 B6 -146.7(2) . . . . ?
B3 C13 B2 B6 102.1(2) . . . . ?
B8 C13 B2 B6 63.3(2) . . . . ?
B7 C13 B2 B6 -38.44(18) . . . . ?
C14 C13 B2 B6 -1.3(2) . . . . ?
C11 C13 B2 B1 150.1(2) . . . . ?
B3 C13 B2 B1 38.79(18) . . . . ?
B8 C13 B2 B1 0.0(2) . . . . ?
B7 C13 B2 B1 -101.7(2) . . . . ?
C14 C13 B2 B1 -64.5(2) . . . . ?
C11 C13 B2 B7 -108.2(2) . . . . ?
B3 C13 B2 B7 140.50(19) . . . . ?
B8 C13 B2 B7 101.8(2) . . . . ?
C14 C13 B2 B7 37.16(17) . . . . ?
C11 C13 B2 B3 111.3(2) . . . . ?
B8 C13 B2 B3 -38.74(18) . . . . ?
B7 C13 B2 B3 -140.50(19) . . . . ?
C14 C13 B2 B3 -103.33(19) . . . . ?
B5 B1 B2 C13 63.1(2) . . . . ?
B3 B1 B2 C13 -37.99(17) . . . . ?
B6 B1 B2 C13 100.4(2) . . . . ?
B4 B1 B2 C13 -0.2(2) . . . . ?
B5 B1 B2 B6 -37.32(18) . . . . ?
B3 B1 B2 B6 -138.4(2) . . . . ?
B4 B1 B2 B6 -100.6(2) . . . . ?
B5 B1 B2 B7 0.5(2) . . . . ?
B3 B1 B2 B7 -100.6(2) . . . . ?
B6 B1 B2 B7 37.81(18) . . . . ?
B4 B1 B2 B7 -62.8(2) . . . . ?
B5 B1 B2 B3 101.1(2) . . . . ?
B6 B1 B2 B3 138.4(2) . . . . ?
B4 B1 B2 B3 37.75(18) . . . . ?
C11 C13 B3 B4 147.5(2) . . . . ?
B2 C13 B3 B4 -101.2(2) . . . . ?
B8 C13 B3 B4 38.36(17) . . . . ?
B7 C13 B3 B4 -63.6(2) . . . . ?
C14 C13 B3 B4 0.5(2) . . . . ?
C11 C13 B3 B2 -111.3(2) . . . . ?
B8 C13 B3 B2 139.58(19) . . . . ?
B7 C13 B3 B2 37.67(18) . . . . ?
C14 C13 B3 B2 101.70(19) . . . . ?
C11 C13 B3 B8 109.1(2) . . . . ?
B2 C13 B3 B8 -139.58(19) . . . . ?
B7 C13 B3 B8 -101.9(2) . . . . ?
C14 C13 B3 B8 -37.87(16) . . . . ?
C11 C13 B3 B1 -149.7(2) . . . . ?
B2 C13 B3 B1 -38.44(18) . . . . ?
B8 C13 B3 B1 101.1(2) . . . . ?
B7 C13 B3 B1 -0.8(2) . . . . ?
C14 C13 B3 B1 63.3(2) . . . . ?
B6 B2 B3 C13 -98.5(2) . . . . ?
B1 B2 B3 C13 -136.1(2) . . . . ?
B7 B2 B3 C13 -35.17(17) . . . . ?
C13 B2 B3 B4 98.1(2) . . . . ?
B6 B2 B3 B4 -0.4(2) . . . . ?
B1 B2 B3 B4 -37.99(18) . . . . ?
B7 B2 B3 B4 62.9(2) . . . . ?
C13 B2 B3 B8 35.60(17) . . . . ?
B6 B2 B3 B8 -62.9(2) . . . . ?
B1 B2 B3 B8 -100.5(2) . . . . ?
B7 B2 B3 B8 0.4(2) . . . . ?
C13 B2 B3 B1 136.1(2) . . . . ?
B6 B2 B3 B1 37.58(18) . . . . ?
B7 B2 B3 B1 100.9(2) . . . . ?
B2 B1 B3 C13 37.94(17) . . . . ?
B5 B1 B3 C13 -62.7(2) . . . . ?
B6 B1 B3 C13 0.8(2) . . . . ?
B4 B1 B3 C13 -99.5(2) . . . . ?
B2 B1 B3 B4 137.4(2) . . . . ?
B5 B1 B3 B4 36.81(18) . . . . ?
B6 B1 B3 B4 100.3(2) . . . . ?
B5 B1 B3 B2 -100.6(2) . . . . ?
B6 B1 B3 B2 -37.09(18) . . . . ?
B4 B1 B3 B2 -137.4(2) . . . . ?
B2 B1 B3 B8 99.9(2) . . . . ?
B5 B1 B3 B8 -0.7(2) . . . . ?
B6 B1 B3 B8 62.8(2) . . . . ?
B4 B1 B3 B8 -37.56(18) . . . . ?
C13 B3 B4 B8 -38.26(17) . . . . ?
B2 B3 B4 B8 -99.68(19) . . . . ?
B1 B3 B4 B8 -137.44(19) . . . . ?
C13 B3 B4 B9 -1.0(2) . . . . ?
B2 B3 B4 B9 -62.4(2) . . . . ?
B8 B3 B4 B9 37.29(18) . . . . ?
B1 B3 B4 B9 -100.2(2) . . . . ?
C13 B3 B4 B5 62.5(2) . . . . ?
B2 B3 B4 B5 1.1(2) . . . . ?
B8 B3 B4 B5 100.8(2) . . . . ?
B1 B3 B4 B5 -36.64(18) . . . . ?
C13 B3 B4 B1 99.18(19) . . . . ?
B2 B3 B4 B1 37.76(18) . . . . ?
B8 B3 B4 B1 137.44(19) . . . . ?
B2 B1 B4 B8 0.3(3) . . . . ?
B5 B1 B4 B8 -100.7(2) . . . . ?
B3 B1 B4 B8 38.24(18) . . . . ?
B6 B1 B4 B8 -62.7(2) . . . . ?
B2 B1 B4 B9 64.0(2) . . . . ?
B5 B1 B4 B9 -37.00(18) . . . . ?
B3 B1 B4 B9 101.9(2) . . . . ?
B6 B1 B4 B9 1.0(3) . . . . ?
B2 B1 B4 B3 -37.90(18) . . . . ?
B5 B1 B4 B3 -138.9(2) . . . . ?
B6 B1 B4 B3 -100.9(2) . . . . ?
B2 B1 B4 B5 101.0(2) . . . . ?
B3 B1 B4 B5 138.9(2) . . . . ?
B6 B1 B4 B5 38.03(18) . . . . ?
B2 B1 B5 B9 -63.0(2) . . . . ?
B3 B1 B5 B9 0.5(3) . . . . ?
B6 B1 B5 B9 -100.2(2) . . . . ?
B4 B1 B5 B9 37.14(18) . . . . ?
B2 B1 B5 B4 -100.2(2) . . . . ?
B3 B1 B5 B4 -36.68(18) . . . . ?
B6 B1 B5 B4 -137.4(2) . . . . ?
B2 B1 B5 B6 37.18(18) . . . . ?
B3 B1 B5 B6 100.7(2) . . . . ?
B4 B1 B5 B6 137.4(2) . . . . ?
B2 B1 B5 B10 0.4(3) . . . . ?
B3 B1 B5 B10 63.9(2) . . . . ?
B6 B1 B5 B10 -36.76(18) . . . . ?
B4 B1 B5 B10 100.6(2) . . . . ?
B8 B4 B5 B1 100.8(2) . . . . ?
B9 B4 B5 B1 138.5(2) . . . . ?
B3 B4 B5 B1 36.83(18) . . . . ?
B8 B4 B5 B9 -37.72(18) . . . . ?
B3 B4 B5 B9 -101.7(2) . . . . ?
B1 B4 B5 B9 -138.5(2) . . . . ?
B8 B4 B5 B6 62.6(2) . . . . ?
B9 B4 B5 B6 100.3(2) . . . . ?
B3 B4 B5 B6 -1.4(3) . . . . ?
B1 B4 B5 B6 -38.23(18) . . . . ?
B8 B4 B5 B10 -0.6(3) . . . . ?
B9 B4 B5 B10 37.14(19) . . . . ?
B3 B4 B5 B10 -64.6(2) . . . . ?
B1 B4 B5 B10 -101.4(2) . . . . ?
C13 B2 B6 B7 38.35(17) . . . . ?
B1 B2 B6 B7 137.5(2) . . . . ?
B3 B2 B6 B7 100.1(2) . . . . ?
C13 B2 B6 B10 1.5(3) . . . . ?
B1 B2 B6 B10 100.7(2) . . . . ?
B7 B2 B6 B10 -36.89(18) . . . . ?
B3 B2 B6 B10 63.2(2) . . . . ?
C13 B2 B6 B5 -62.2(2) . . . . ?
B1 B2 B6 B5 37.04(18) . . . . ?
B7 B2 B6 B5 -100.5(2) . . . . ?
B3 B2 B6 B5 -0.5(2) . . . . ?
C13 B2 B6 B1 -99.2(2) . . . . ?
B7 B2 B6 B1 -137.5(2) . . . . ?
B3 B2 B6 B1 -37.50(18) . . . . ?
B1 B5 B6 B7 -100.5(2) . . . . ?
B9 B5 B6 B7 1.0(3) . . . . ?
B4 B5 B6 B7 -62.2(2) . . . . ?
B10 B5 B6 B7 38.41(18) . . . . ?
B1 B5 B6 B2 -37.10(18) . . . . ?
B9 B5 B6 B2 64.4(2) . . . . ?
B4 B5 B6 B2 1.1(2) . . . . ?
B10 B5 B6 B2 101.8(2) . . . . ?
B1 B5 B6 B10 -138.9(2) . . . . ?
B9 B5 B6 B10 -37.39(18) . . . . ?
B4 B5 B6 B10 -100.6(2) . . . . ?
B9 B5 B6 B1 101.5(2) . . . . ?
B4 B5 B6 B1 38.25(18) . . . . ?
B10 B5 B6 B1 138.9(2) . . . . ?
B2 B1 B6 B7 -37.86(18) . . . . ?
B5 B1 B6 B7 100.4(2) . . . . ?
B3 B1 B6 B7 -0.6(3) . . . . ?
B4 B1 B6 B7 62.4(2) . . . . ?
B5 B1 B6 B2 138.3(2) . . . . ?
B3 B1 B6 B2 37.22(18) . . . . ?
B4 B1 B6 B2 100.3(2) . . . . ?
B2 B1 B6 B10 -101.4(2) . . . . ?
B5 B1 B6 B10 36.89(18) . . . . ?
B3 B1 B6 B10 -64.2(2) . . . . ?
B4 B1 B6 B10 -1.1(3) . . . . ?
B2 B1 B6 B5 -138.3(2) . . . . ?
B3 B1 B6 B5 -101.1(2) . . . . ?
B4 B1 B6 B5 -38.00(18) . . . . ?
C15 C14 B7 C13 109.5(2) . . . . ?
B9 C14 B7 C13 -99.76(19) . . . . ?
B10 C14 B7 C13 -137.99(19) . . . . ?
B8 C14 B7 C13 -32.25(17) . . . . ?
C15 C14 B7 B6 -151.1(2) . . . . ?
B9 C14 B7 B6 -0.4(2) . . . . ?
B10 C14 B7 B6 -38.61(18) . . . . ?
B8 C14 B7 B6 67.1(2) . . . . ?
C13 C14 B7 B6 99.38(19) . . . . ?
C15 C14 B7 B2 145.9(2) . . . . ?
B9 C14 B7 B2 -63.4(2) . . . . ?
B10 C14 B7 B2 -101.6(2) . . . . ?
B8 C14 B7 B2 4.1(2) . . . . ?
C13 C14 B7 B2 36.36(16) . . . . ?
C15 C14 B7 B10 -112.5(2) . . . . ?
B9 C14 B7 B10 38.23(19) . . . . ?
B8 C14 B7 B10 105.7(2) . . . . ?
C13 C14 B7 B10 137.99(19) . . . . ?
C11 C13 B7 C14 -110.0(2) . . . . ?
B3 C13 B7 C14 100.3(2) . . . . ?
B2 C13 B7 C14 138.30(19) . . . . ?
B8 C13 B7 C14 32.30(17) . . . . ?
C11 C13 B7 B6 150.1(2) . . . . ?
B3 C13 B7 B6 0.4(3) . . . . ?
B2 C13 B7 B6 38.36(18) . . . . ?
B8 C13 B7 B6 -67.6(2) . . . . ?
C14 C13 B7 B6 -99.9(2) . . . . ?
C11 C13 B7 B2 111.7(2) . . . . ?
B3 C13 B7 B2 -37.98(19) . . . . ?
B8 C13 B7 B2 -106.0(2) . . . . ?
C14 C13 B7 B2 -138.30(19) . . . . ?
C11 C13 B7 B10 -146.9(2) . . . . ?
B3 C13 B7 B10 63.4(2) . . . . ?
B2 C13 B7 B10 101.4(2) . . . . ?
B8 C13 B7 B10 -4.6(2) . . . . ?
C14 C13 B7 B10 -36.90(17) . . . . ?
B2 B6 B7 C14 -101.00(19) . . . . ?
B10 B6 B7 C14 38.00(17) . . . . ?
B5 B6 B7 C14 -0.4(2) . . . . ?
B1 B6 B7 C14 -63.3(2) . . . . ?
B2 B6 B7 C13 -37.54(17) . . . . ?
B10 B6 B7 C13 101.47(19) . . . . ?
B5 B6 B7 C13 63.1(2) . . . . ?
B1 B6 B7 C13 0.2(3) . . . . ?
B10 B6 B7 B2 139.0(2) . . . . ?
B5 B6 B7 B2 100.6(2) . . . . ?
B1 B6 B7 B2 37.72(19) . . . . ?
B2 B6 B7 B10 -139.0(2) . . . . ?
B5 B6 B7 B10 -38.42(18) . . . . ?
B1 B6 B7 B10 -101.3(2) . . . . ?
C13 B2 B7 C14 -37.44(17) . . . . ?
B6 B2 B7 C14 99.0(2) . . . . ?
B1 B2 B7 C14 60.9(2) . . . . ?
B3 B2 B7 C14 -2.7(2) . . . . ?
B6 B2 B7 C13 136.4(2) . . . . ?
B1 B2 B7 C13 98.3(2) . . . . ?
B3 B2 B7 C13 34.72(17) . . . . ?
C13 B2 B7 B6 -136.4(2) . . . . ?
B1 B2 B7 B6 -38.10(18) . . . . ?
B3 B2 B7 B6 -101.7(2) . . . . ?
C13 B2 B7 B10 -99.6(2) . . . . ?
B6 B2 B7 B10 36.88(18) . . . . ?
B1 B2 B7 B10 -1.2(2) . . . . ?
B3 B2 B7 B10 -64.9(2) . . . . ?
C11 C13 B8 C14 110.0(2) . . . . ?
B3 C13 B8 C14 -138.21(18) . . . . ?
B2 C13 B8 C14 -99.38(19) . . . . ?
B7 C13 B8 C14 -32.01(17) . . . . ?
C11 C13 B8 B4 -150.4(2) . . . . ?
B3 C13 B8 B4 -38.67(17) . . . . ?
B2 C13 B8 B4 0.2(2) . . . . ?
B7 C13 B8 B4 67.5(2) . . . . ?
C14 C13 B8 B4 99.54(19) . . . . ?
C11 C13 B8 B9 146.6(2) . . . . ?
B3 C13 B8 B9 -101.6(2) . . . . ?
B2 C13 B8 B9 -62.8(2) . . . . ?
B7 C13 B8 B9 4.6(2) . . . . ?
C14 C13 B8 B9 36.59(16) . . . . ?
C11 C13 B8 B3 -111.7(2) . . . . ?
B2 C13 B8 B3 38.83(18) . . . . ?
B7 C13 B8 B3 106.2(2) . . . . ?
C14 C13 B8 B3 138.21(18) . . . . ?
C15 C14 B8 C13 -109.8(2) . . . . ?
B9 C14 B8 C13 137.92(19) . . . . ?
B10 C14 B8 C13 100.3(2) . . . . ?
B7 C14 B8 C13 32.47(17) . . . . ?
C15 C14 B8 B4 151.0(2) . . . . ?
B9 C14 B8 B4 38.66(18) . . . . ?
B10 C14 B8 B4 1.0(2) . . . . ?
B7 C14 B8 B4 -66.8(2) . . . . ?
C13 C14 B8 B4 -99.27(19) . . . . ?
C15 C14 B8 B9 112.3(2) . . . . ?
B10 C14 B8 B9 -37.65(19) . . . . ?
B7 C14 B8 B9 -105.5(2) . . . . ?
C13 C14 B8 B9 -137.92(19) . . . . ?
C15 C14 B8 B3 -146.1(2) . . . . ?
B9 C14 B8 B3 101.6(2) . . . . ?
B10 C14 B8 B3 64.0(2) . . . . ?
B7 C14 B8 B3 -3.8(2) . . . . ?
C13 C14 B8 B3 -36.31(16) . . . . ?
B9 B4 B8 C13 -100.92(19) . . . . ?
B3 B4 B8 C13 37.75(17) . . . . ?
B5 B4 B8 C13 -63.4(2) . . . . ?
B1 B4 B8 C13 -0.3(2) . . . . ?
B9 B4 B8 C14 -37.77(17) . . . . ?
B3 B4 B8 C14 100.90(19) . . . . ?
B5 B4 B8 C14 -0.2(2) . . . . ?
B1 B4 B8 C14 62.8(2) . . . . ?
B3 B4 B8 B9 138.7(2) . . . . ?
B5 B4 B8 B9 37.56(19) . . . . ?
B1 B4 B8 B9 100.6(2) . . . . ?
B9 B4 B8 B3 -138.7(2) . . . . ?
B5 B4 B8 B3 -101.1(2) . . . . ?
B1 B4 B8 B3 -38.05(18) . . . . ?
B4 B3 B8 C13 -136.05(19) . . . . ?
B2 B3 B8 C13 -35.36(17) . . . . ?
B1 B3 B8 C13 -98.12(19) . . . . ?
C13 B3 B8 C14 37.37(16) . . . . ?
B4 B3 B8 C14 -98.68(19) . . . . ?
B2 B3 B8 C14 2.0(2) . . . . ?
B1 B3 B8 C14 -60.8(2) . . . . ?
C13 B3 B8 B4 136.05(19) . . . . ?
B2 B3 B8 B4 100.7(2) . . . . ?
B1 B3 B8 B4 37.93(18) . . . . ?
C13 B3 B8 B9 98.88(19) . . . . ?
B4 B3 B8 B9 -37.17(18) . . . . ?
B2 B3 B8 B9 63.5(2) . . . . ?
B1 B3 B8 B9 0.8(2) . . . . ?
C15 C14 B9 B5 151.1(2) . . . . ?
B10 C14 B9 B5 39.20(18) . . . . ?
B7 C14 B9 B5 1.0(2) . . . . ?
B8 C14 B9 B5 -101.4(2) . . . . ?
C13 C14 B9 B5 -63.7(2) . . . . ?
C15 C14 B9 B4 -145.9(2) . . . . ?
B10 C14 B9 B4 102.1(2) . . . . ?
B7 C14 B9 B4 64.0(2) . . . . ?
B8 C14 B9 B4 -38.48(18) . . . . ?
C13 C14 B9 B4 -0.8(2) . . . . ?
C15 C14 B9 B10 111.9(2) . . . . ?
B7 C14 B9 B10 -38.19(19) . . . . ?
B8 C14 B9 B10 -140.6(2) . . . . ?
C13 C14 B9 B10 -102.95(19) . . . . ?
C15 C14 B9 B8 -107.5(2) . . . . ?
B10 C14 B9 B8 140.6(2) . . . . ?
B7 C14 B9 B8 102.4(2) . . . . ?
C13 C14 B9 B8 37.68(17) . . . . ?
B1 B5 B9 C14 62.5(2) . . . . ?
B4 B5 B9 C14 99.8(2) . . . . ?
B6 B5 B9 C14 -1.2(2) . . . . ?
B10 B5 B9 C14 -38.56(17) . . . . ?
B1 B5 B9 B4 -37.33(19) . . . . ?
B6 B5 B9 B4 -101.1(2) . . . . ?
B10 B5 B9 B4 -138.4(2) . . . . ?
B1 B5 B9 B10 101.1(2) . . . . ?
B4 B5 B9 B10 138.4(2) . . . . ?
B6 B5 B9 B10 37.33(18) . . . . ?
B1 B5 B9 B8 0.0(3) . . . . ?
B4 B5 B9 B8 37.34(18) . . . . ?
B6 B5 B9 B8 -63.7(2) . . . . ?
B10 B5 B9 B8 -101.0(2) . . . . ?
B8 B4 B9 C14 38.48(17) . . . . ?
B3 B4 B9 C14 1.1(3) . . . . ?
B5 B4 B9 C14 -99.4(2) . . . . ?
B1 B4 B9 C14 -62.5(2) . . . . ?
B8 B4 B9 B5 137.9(2) . . . . ?
B3 B4 B9 B5 100.5(2) . . . . ?
B1 B4 B9 B5 36.90(18) . . . . ?
B8 B4 B9 B10 100.5(2) . . . . ?
B3 B4 B9 B10 63.1(2) . . . . ?
B5 B4 B9 B10 -37.45(18) . . . . ?
B1 B4 B9 B10 -0.6(3) . . . . ?
B3 B4 B9 B8 -37.38(18) . . . . ?
B5 B4 B9 B8 -137.9(2) . . . . ?
B1 B4 B9 B8 -101.0(2) . . . . ?
C13 B8 B9 C14 -37.60(17) . . . . ?
B4 B8 B9 C14 -136.1(2) . . . . ?
B3 B8 B9 C14 -98.98(19) . . . . ?
C13 B8 B9 B5 60.9(2) . . . . ?
C14 B8 B9 B5 98.5(2) . . . . ?
B4 B8 B9 B5 -37.63(18) . . . . ?
B3 B8 B9 B5 -0.5(2) . . . . ?
C13 B8 B9 B4 98.5(2) . . . . ?
C14 B8 B9 B4 136.1(2) . . . . ?
B3 B8 B9 B4 37.15(18) . . . . ?
C13 B8 B9 B10 -2.8(2) . . . . ?
C14 B8 B9 B10 34.84(17) . . . . ?
B4 B8 B9 B10 -101.3(2) . . . . ?
B3 B8 B9 B10 -64.1(2) . . . . ?
C15 C14 B10 B6 147.2(2) . . . . ?
B9 C14 B10 B6 -101.6(2) . . . . ?
B7 C14 B10 B6 38.38(18) . . . . ?
B8 C14 B10 B6 -64.0(2) . . . . ?
C13 C14 B10 B6 0.3(2) . . . . ?
C15 C14 B10 B9 -111.2(2) . . . . ?
B7 C14 B10 B9 139.9(2) . . . . ?
B8 C14 B10 B9 37.52(19) . . . . ?
C13 C14 B10 B9 101.85(19) . . . . ?
C15 C14 B10 B7 108.8(2) . . . . ?
B9 C14 B10 B7 -139.9(2) . . . . ?
B8 C14 B10 B7 -102.4(2) . . . . ?
C13 C14 B10 B7 -38.09(17) . . . . ?
C15 C14 B10 B5 -150.1(2) . . . . ?
B9 C14 B10 B5 -38.88(18) . . . . ?
B7 C14 B10 B5 101.1(2) . . . . ?
B8 C14 B10 B5 -1.4(3) . . . . ?
C13 C14 B10 B5 63.0(2) . . . . ?
B7 B6 B10 C14 -37.95(17) . . . . ?
B2 B6 B10 C14 -1.1(3) . . . . ?
B5 B6 B10 C14 99.0(2) . . . . ?
B1 B6 B10 C14 62.3(2) . . . . ?
B7 B6 B10 B9 -99.5(2) . . . . ?
B2 B6 B10 B9 -62.6(2) . . . . ?
B5 B6 B10 B9 37.44(18) . . . . ?
B1 B6 B10 B9 0.8(3) . . . . ?
B2 B6 B10 B7 36.88(18) . . . . ?
B5 B6 B10 B7 136.90(19) . . . . ?
B1 B6 B10 B7 100.2(2) . . . . ?
B7 B6 B10 B5 -136.90(19) . . . . ?
B2 B6 B10 B5 -100.0(2) . . . . ?
B1 B6 B10 B5 -36.67(18) . . . . ?
B5 B9 B10 C14 -135.6(2) . . . . ?
B4 B9 B10 C14 -98.2(2) . . . . ?
B8 B9 B10 C14 -35.11(17) . . . . ?
C14 B9 B10 B6 98.0(2) . . . . ?
B5 B9 B10 B6 -37.56(18) . . . . ?
B4 B9 B10 B6 -0.1(3) . . . . ?
B8 B9 B10 B6 62.9(2) . . . . ?
C14 B9 B10 B7 35.13(17) . . . . ?
B5 B9 B10 B7 -100.5(2) . . . . ?
B4 B9 B10 B7 -63.0(2) . . . . ?
B8 B9 B10 B7 0.0(3) . . . . ?
C14 B9 B10 B5 135.6(2) . . . . ?
B4 B9 B10 B5 37.43(18) . . . . ?
B8 B9 B10 B5 100.5(2) . . . . ?
C13 B7 B10 C14 37.77(17) . . . . ?
B6 B7 B10 C14 136.26(19) . . . . ?
B2 B7 B10 C14 99.40(19) . . . . ?
C14 B7 B10 B6 -136.26(19) . . . . ?
C13 B7 B10 B6 -98.5(2) . . . . ?
B2 B7 B10 B6 -36.86(18) . . . . ?
C14 B7 B10 B9 -35.04(17) . . . . ?
C13 B7 B10 B9 2.7(2) . . . . ?
B6 B7 B10 B9 101.2(2) . . . . ?
B2 B7 B10 B9 64.4(2) . . . . ?
C14 B7 B10 B5 -97.9(2) . . . . ?
C13 B7 B10 B5 -60.2(2) . . . . ?
B6 B7 B10 B5 38.33(18) . . . . ?
B2 B7 B10 B5 1.5(2) . . . . ?
B1 B5 B10 C14 -62.7(2) . . . . ?
B9 B5 B10 C14 38.30(17) . . . . ?
B4 B5 B10 C14 1.2(3) . . . . ?
B6 B5 B10 C14 -99.7(2) . . . . ?
B1 B5 B10 B6 37.00(18) . . . . ?
B9 B5 B10 B6 138.0(2) . . . . ?
B4 B5 B10 B6 100.9(2) . . . . ?
B1 B5 B10 B9 -101.0(2) . . . . ?
B4 B5 B10 B9 -37.14(19) . . . . ?
B6 B5 B10 B9 -138.0(2) . . . . ?
B1 B5 B10 B7 -1.2(3) . . . . ?
B9 B5 B10 B7 99.8(2) . . . . ?
B4 B5 B10 B7 62.7(2) . . . . ?
B6 B5 B10 B7 -38.16(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C27 H27D Cl1 0.96 2.90 3.525(6) 123.4 2_666
C27 H27D Cl1 0.96 2.90 3.525(6) 123.4 2_666
C27 H27D Cl1 0.96 2.90 3.525(6) 123.4 2_666

_refine_diff_density_max         0.942
_refine_diff_density_min         -1.631
_refine_diff_density_rms         0.070

_shelxl_version_number           2013-4



