# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_oSAC
_audit_block_doi                 10.5517/ccdc.csd.cc25f8qm
_database_code_depnum_ccdc_archive 'CCDC 2008760'
loop_
_audit_author_name
_audit_author_address
'Kang Mun Lee'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2020-06-09 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C80H74B20Cl4N2
_chemical_formula_sum            'C80 H74 B20 Cl4 N2'
_chemical_formula_weight         1421.41

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'
N N 0.0061 0.0033 '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                   13.970(3)
_cell_length_b                   15.150(3)
_cell_length_c                   19.772(4)
_cell_angle_alpha                101.81(3)
_cell_angle_beta                 108.00(3)
_cell_angle_gamma                100.13(3)
_cell_volume                     3764.9(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    38062
_cell_measurement_theta_min      3.010
_cell_measurement_theta_max      27.517

_exptl_crystal_description       block
_exptl_crystal_colour            transparent
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.204
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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            38062
_diffrn_reflns_av_unetI/netI     0.2312
_diffrn_reflns_av_R_equivalents  0.1496
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.010
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17206
_reflns_number_gt                3447
_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-2014 (Sheldrick, 2014)'
_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)+(0.0200P)²+0.9354P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17206
_refine_ls_number_parameters     955
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3371
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.1837
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.024

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2019(6) 0.2611(6) 0.6160(5) 0.045(2) Uani 1 1 d . . . . .
C2 C 0.2487(6) 0.1773(6) 0.5692(5) 0.043(2) Uani 1 1 d . . . . .
C3 C 0.1778(6) 0.3404(6) 0.5843(4) 0.040(2) Uani 1 1 d . . . . .
C4 C 0.0787(6) 0.3214(6) 0.5314(5) 0.047(2) Uani 1 1 d . . . . .
H9 H 0.0320 0.2647 0.5227 0.056 Uiso 1 1 calc R U . . .
C5 C 0.0459(6) 0.3811(6) 0.4914(5) 0.051(2) Uani 1 1 d . . . . .
H10 H -0.0215 0.3647 0.4570 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1119(6) 0.4647(6) 0.5019(4) 0.042(2) Uani 1 1 d . . . . .
H11 H 0.0922 0.5049 0.4734 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2098(6) 0.4874(5) 0.5568(4) 0.0335(19) Uani 1 1 d . . . . .
C8 C 0.2458(6) 0.4320(5) 0.6022(4) 0.035(2) Uani 1 1 d . . . . .
C9 C 0.3503(6) 0.4860(6) 0.6583(5) 0.040(2) Uani 1 1 d . . . . .
C10 C 0.4181(6) 0.4754(6) 0.7247(4) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.4015 0.4227 0.7403 0.051 Uiso 1 1 calc R U . . .
C11 C 0.5090(6) 0.5439(6) 0.7658(5) 0.053(3) Uani 1 1 d . . . . .
H4 H 0.5536 0.5364 0.8090 0.064 Uiso 1 1 calc R U . . .
C12 C 0.5357(6) 0.6235(6) 0.7445(5) 0.051(2) Uani 1 1 d . . . . .
H3 H 0.5980 0.6683 0.7724 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4681(6) 0.6352(6) 0.6813(5) 0.044(2) Uani 1 1 d . . . . .
H2 H 0.4844 0.6886 0.6665 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3784(6) 0.5690(6) 0.6408(4) 0.037(2) Uani 1 1 d . . . . .
C15 C 0.2928(6) 0.5789(6) 0.5755(4) 0.036(2) Uani 1 1 d . . . . .
C16 C 0.2522(6) 0.6618(5) 0.5993(4) 0.0345(19) Uani 1 1 d . . . . .
C17 C 0.2499(6) 0.7329(6) 0.5649(5) 0.040(2) Uani 1 1 d . . . . .
C18 C 0.2103(6) 0.8080(6) 0.5885(4) 0.043(2) Uani 1 1 d . . . . .
H17 H 0.2082 0.8555 0.5652 0.052 Uiso 1 1 calc R U . . .
C19 C 0.1755(6) 0.8103(5) 0.6448(5) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.1495 0.8601 0.6601 0.056 Uiso 1 1 calc R U . . .
C20 C 0.1772(6) 0.7421(6) 0.6804(5) 0.046(2) Uani 1 1 d . . . . .
H15 H 0.1522 0.7452 0.7191 0.056 Uiso 1 1 calc R U . . .
C21 C 0.2158(6) 0.6696(6) 0.6585(4) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.2183 0.6238 0.6834 0.054 Uiso 1 1 calc R U . . .
C22 C 0.3255(6) 0.5805(6) 0.5076(4) 0.041(2) Uani 1 1 d . . . . .
C23 C 0.3588(6) 0.5059(6) 0.4766(5) 0.054(3) Uani 1 1 d . . . . .
H21 H 0.3607 0.4556 0.4968 0.065 Uiso 1 1 calc R U . . .
C24 C 0.3886(7) 0.5058(7) 0.4172(5) 0.061(3) Uani 1 1 d . . . . .
H22 H 0.4111 0.4558 0.3974 0.073 Uiso 1 1 calc R U . . .
C25 C 0.3855(7) 0.5793(8) 0.3863(5) 0.060(3) Uani 1 1 d . . . . .
H23 H 0.4054 0.5785 0.3454 0.071 Uiso 1 1 calc R U . . .
C26 C 0.3530(6) 0.6546(7) 0.4157(5) 0.056(3) Uani 1 1 d . . . . .
H24 H 0.3515 0.7044 0.3949 0.067 Uiso 1 1 calc R U . . .
C27 C 0.3220(6) 0.6554(6) 0.4775(5) 0.045(2) Uani 1 1 d . . . . .
C28 C 0.2805(7) 0.8043(6) 0.4698(5) 0.047(2) Uani 1 1 d . . . . .
C29 C 0.1895(8) 0.7977(7) 0.4137(6) 0.068(3) Uani 1 1 d . . . . .
H30 H 0.1330 0.7465 0.4000 0.082 Uiso 1 1 calc R U . . .
C30 C 0.1812(9) 0.8667(8) 0.3772(6) 0.084(4) Uani 1 1 d . . . . .
H29 H 0.1204 0.8612 0.3383 0.101 Uiso 1 1 calc R U . . .
C31 C 0.2635(11) 0.9427(8) 0.3993(7) 0.090(4) Uani 1 1 d . . . . .
H28 H 0.2579 0.9899 0.3758 0.108 Uiso 1 1 calc R U . . .
C32 C 0.3546(10) 0.9506(9) 0.4557(8) 0.104(5) Uani 1 1 d . . . . .
H27 H 0.4112 1.0017 0.4692 0.124 Uiso 1 1 calc R U . . .
C33 C 0.3613(8) 0.8822(7) 0.4919(6) 0.077(3) Uani 1 1 d . . . . .
H26 H 0.4213 0.8890 0.5318 0.092 Uiso 1 1 calc R U . . .
C34 C 0.2642(6) 0.1901(6) 0.4994(5) 0.049(2) Uani 1 1 d . . . . .
C35 C 0.3637(7) 0.2277(7) 0.5040(5) 0.066(3) Uani 1 1 d . . . . .
H33 H 0.4178 0.2426 0.5493 0.079 Uiso 1 1 calc R U . . .
C36 C 0.3868(7) 0.2445(8) 0.4432(5) 0.080(4) Uani 1 1 d . . . . .
H32 H 0.4544 0.2726 0.4484 0.096 Uiso 1 1 calc R U . . .
C37 C 0.3088(8) 0.2190(8) 0.3768(6) 0.080(4) Uani 1 1 d . . . . .
H37 H 0.3230 0.2287 0.3356 0.096 Uiso 1 1 calc R U . . .
C38 C 0.2079(9) 0.1786(9) 0.3694(6) 0.089(4) Uani 1 1 d . . . . .
H36 H 0.1546 0.1596 0.3233 0.106 Uiso 1 1 calc R U . . .
C39 C 0.1876(7) 0.1668(7) 0.4320(5) 0.072(3) Uani 1 1 d . . . . .
H35 H 0.1193 0.1422 0.4274 0.087 Uiso 1 1 calc R U . . .
N1 N 0.2863(5) 0.7315(5) 0.5056(4) 0.0462(19) Uani 1 1 d . . . . .
B1 B 0.1235(9) 0.2056(8) 0.6549(6) 0.056(3) Uani 1 1 d . . . . .
H3A H 0.0558 0.2279 0.6624 0.067 Uiso 1 1 calc R U . . .
B2 B 0.2524(7) 0.2711(6) 0.7076(5) 0.039(2) Uani 1 1 d . . . . .
H2A H 0.2689 0.3369 0.7501 0.047 Uiso 1 1 calc R U . . .
B3 B 0.2059(8) 0.1610(8) 0.7203(6) 0.056(3) Uani 1 1 d . . . . .
H9A H 0.1910 0.1542 0.7707 0.068 Uiso 1 1 calc R U . . .
B4 B 0.1265(8) 0.0869(8) 0.6325(6) 0.058(3) Uani 1 1 d . . . . .
H8 H 0.0589 0.0313 0.6253 0.069 Uiso 1 1 calc R U . . .
B5 B 0.1228(8) 0.1487(7) 0.5663(6) 0.051(3) Uani 1 1 d . . . . .
H4A H 0.0546 0.1354 0.5157 0.062 Uiso 1 1 calc R U . . .
B6 B 0.3303(7) 0.2556(7) 0.6521(5) 0.044(3) Uani 1 1 d . . . . .
H1 H 0.3964 0.3112 0.6570 0.053 Uiso 1 1 calc R U . . .
B7 B 0.3342(8) 0.1927(8) 0.7189(6) 0.057(3) Uani 1 1 d . . . . .
H5A H 0.4038 0.2075 0.7688 0.069 Uiso 1 1 calc R U . . .
B8 B 0.2574(8) 0.0791(8) 0.6751(6) 0.064(3) Uani 1 1 d . . . . .
H111 H 0.2765 0.0204 0.6966 0.076 Uiso 1 1 calc R U . . .
B9 B 0.2021(8) 0.0672(7) 0.5757(6) 0.056(3) Uani 1 1 d . . . . .
H7 H 0.1851 0.0015 0.5329 0.068 Uiso 1 1 calc R U . . .
B10 B 0.3319(8) 0.1374(8) 0.6308(6) 0.050(3) Uani 1 1 d . . . . .
H6 H 0.3998 0.1163 0.6225 0.060 Uiso 1 1 calc R U . . .
C40 C 0.2024(6) 0.7614(6) 0.1176(5) 0.040(2) Uani 1 1 d . . . . .
C41 C 0.2475(6) 0.6771(6) 0.0684(5) 0.048(2) Uani 1 1 d . . . . .
C42 C 0.1779(6) 0.8405(6) 0.0853(5) 0.041(2) Uani 1 1 d . . . . .
C43 C 0.0778(6) 0.8227(6) 0.0323(5) 0.053(3) Uani 1 1 d . . . . .
H48 H 0.0301 0.7667 0.0238 0.063 Uiso 1 1 calc R U . . .
C44 C 0.0466(7) 0.8827(6) -0.0073(5) 0.051(2) Uani 1 1 d . . . . .
H49 H -0.0210 0.8684 -0.0412 0.061 Uiso 1 1 calc R U . . .
C45 C 0.1169(6) 0.9649(6) 0.0038(5) 0.045(2) Uani 1 1 d . . . . .
H50 H 0.0992 1.0044 -0.0256 0.054 Uiso 1 1 calc R U . . .
C46 C 0.2116(6) 0.9880(6) 0.0575(4) 0.036(2) Uani 1 1 d . . . . .
C47 C 0.2448(6) 0.9290(6) 0.1012(4) 0.037(2) Uani 1 1 d . . . . .
C48 C 0.3508(6) 0.9857(6) 0.1587(4) 0.034(2) Uani 1 1 d . . . . .
C49 C 0.4152(6) 0.9758(6) 0.2232(5) 0.051(2) Uani 1 1 d . . . . .
H44 H 0.3965 0.9234 0.2385 0.061 Uiso 1 1 calc R U . . .
C50 C 0.5074(6) 1.0423(6) 0.2659(5) 0.049(2) Uani 1 1 d . . . . .
H43 H 0.5506 1.0332 0.3089 0.059 Uiso 1 1 calc R U . . .
C51 C 0.5362(6) 1.1215(6) 0.2458(4) 0.050(2) Uani 1 1 d . . . . .
H42 H 0.5996 1.1645 0.2742 0.060 Uiso 1 1 calc R U . . .
C52 C 0.4712(6) 1.1373(6) 0.1839(5) 0.045(2) Uani 1 1 d . . . . .
H41 H 0.4891 1.1920 0.1711 0.054 Uiso 1 1 calc R U . . .
C53 C 0.3769(6) 1.0692(6) 0.1398(4) 0.036(2) Uani 1 1 d . . . . .
C54 C 0.2919(6) 1.0785(6) 0.0750(4) 0.0324(19) Uani 1 1 d . . . . .
C55 C 0.3243(6) 1.0843(6) 0.0085(4) 0.039(2) Uani 1 1 d . . . . .
C56 C 0.3582(6) 1.0103(7) -0.0209(5) 0.058(3) Uani 1 1 d . . . . .
H61 H 0.3612 0.9611 0.0005 0.070 Uiso 1 1 calc R U . . .
C57 C 0.3883(7) 1.0085(7) -0.0825(5) 0.061(3) Uani 1 1 d . . . . .
H62 H 0.4102 0.9582 -0.1026 0.073 Uiso 1 1 calc R U . . .
C58 C 0.3848(7) 1.0822(7) -0.1123(5) 0.052(3) Uani 1 1 d . . . . .
H63 H 0.4054 1.0824 -0.1527 0.062 Uiso 1 1 calc R U . . .
C59 C 0.3517(6) 1.1547(6) -0.0839(5) 0.048(2) Uani 1 1 d . . . . .
H64 H 0.3500 1.2040 -0.1051 0.058 Uiso 1 1 calc R U . . .
C60 C 0.3199(6) 1.1574(6) -0.0232(4) 0.038(2) Uani 1 1 d . . . . .
C61 C 0.2519(5) 1.1618(6) 0.0972(4) 0.034(2) Uani 1 1 d . . . . .
C62 C 0.2496(6) 1.2342(5) 0.0635(4) 0.035(2) Uani 1 1 d . . . . .
C63 C 0.2102(6) 1.3080(6) 0.0890(5) 0.048(2) Uani 1 1 d . . . . .
H57 H 0.2077 1.3556 0.0659 0.058 Uiso 1 1 calc R U . . .
C64 C 0.1744(6) 1.3122(6) 0.1486(4) 0.050(2) Uani 1 1 d . . . . .
H56 H 0.1491 1.3620 0.1651 0.060 Uiso 1 1 calc R U . . .
C65 C 0.1779(6) 1.2400(6) 0.1821(4) 0.045(2) Uani 1 1 d . . . . .
H55 H 0.1550 1.2406 0.2216 0.054 Uiso 1 1 calc R U . . .
C66 C 0.2163(6) 1.1667(5) 0.1556(4) 0.039(2) Uani 1 1 d . . . . .
H54 H 0.2181 1.1186 0.1782 0.047 Uiso 1 1 calc R U . . .
C67 C 0.2772(7) 1.3053(7) -0.0312(5) 0.047(2) Uani 1 1 d . . . . .
C68 C 0.3610(8) 1.3827(8) -0.0079(6) 0.078(4) Uani 1 1 d . . . . .
H66 H 0.4218 1.3877 0.0309 0.093 Uiso 1 1 calc R U . . .
C69 C 0.3521(9) 1.4529(8) -0.0438(7) 0.087(4) Uani 1 1 d . . . . .
H67 H 0.4062 1.5067 -0.0278 0.104 Uiso 1 1 calc R U . . .
C70 C 0.2629(10) 1.4421(9) -0.1028(6) 0.085(4) Uani 1 1 d . . . . .
H68 H 0.2585 1.4865 -0.1291 0.103 Uiso 1 1 calc R U . . .
C71 C 0.1817(8) 1.3669(8) -0.1227(6) 0.074(3) Uani 1 1 d . . . . .
H69 H 0.1199 1.3624 -0.1603 0.089 Uiso 1 1 calc R U . . .
C72 C 0.1887(7) 1.2976(7) -0.0887(5) 0.059(3) Uani 1 1 d . . . . .
H70 H 0.1332 1.2450 -0.1046 0.071 Uiso 1 1 calc R U . . .
C73 C 0.2699(7) 0.6927(6) 0.0019(5) 0.048(2) Uani 1 1 d . . . . .
C74 C 0.1883(8) 0.6681(8) -0.0653(6) 0.078(4) Uani 1 1 d . . . . .
H71 H 0.1210 0.6422 -0.0686 0.094 Uiso 1 1 calc R U . . .
C75 C 0.2069(9) 0.6820(9) -0.1274(6) 0.099(4) Uani 1 1 d . . . . .
H76 H 0.1511 0.6660 -0.1720 0.118 Uiso 1 1 calc R U . . .
C76 C 0.3030(9) 0.7177(9) -0.1253(6) 0.096(4) Uani 1 1 d . . . . .
H75 H 0.3140 0.7272 -0.1676 0.115 Uiso 1 1 calc R U . . .
C77 C 0.3828(8) 0.7395(9) -0.0606(6) 0.093(4) Uani 1 1 d . . . . .
H74 H 0.4499 0.7624 -0.0592 0.112 Uiso 1 1 calc R U . . .
C78 C 0.3688(7) 0.7292(7) 0.0036(5) 0.075(3) Uani 1 1 d . . . . .
H73 H 0.4255 0.7467 0.0478 0.090 Uiso 1 1 calc R U . . .
N2 N 0.2864(6) 1.2331(5) 0.0054(4) 0.049(2) Uani 1 1 d . . . . .
B11 B 0.2524(7) 0.7733(8) 0.2101(6) 0.059(3) Uani 1 1 d . . . . .
H13 H 0.2685 0.8386 0.2529 0.070 Uiso 1 1 calc R U . . .
B12 B 0.3270(7) 0.7541(7) 0.1514(5) 0.042(3) Uani 1 1 d . . . . .
H14A H 0.3925 0.8094 0.1550 0.050 Uiso 1 1 calc R U . . .
B13 B 0.3352(8) 0.6956(7) 0.2200(5) 0.043(3) Uani 1 1 d . . . . .
H19 H 0.4055 0.7116 0.2697 0.051 Uiso 1 1 calc R U . . .
B14 B 0.2077(8) 0.6647(8) 0.2216(6) 0.053(3) Uani 1 1 d . . . . .
H15A H 0.1950 0.6599 0.2730 0.064 Uiso 1 1 calc R U . . .
B15 B 0.1243(8) 0.7055(7) 0.1547(6) 0.048(3) Uani 1 1 d . . . . .
H12 H 0.0556 0.7273 0.1609 0.057 Uiso 1 1 calc R U . . .
B16 B 0.3311(8) 0.6364(7) 0.1310(6) 0.050(3) Uani 1 1 d . . . . .
H18 H 0.3988 0.6142 0.1233 0.059 Uiso 1 1 calc R U . . .
B17 B 0.2548(8) 0.5789(7) 0.1728(6) 0.054(3) Uani 1 1 d . . . . .
H20 H 0.2720 0.5184 0.1922 0.065 Uiso 1 1 calc R U . . .
B18 B 0.1236(9) 0.5854(8) 0.1329(6) 0.058(3) Uani 1 1 d . . . . .
H16A H 0.0565 0.5300 0.1267 0.069 Uiso 1 1 calc R U . . .
B19 B 0.1219(8) 0.6478(7) 0.0664(6) 0.047(3) Uani 1 1 d . . . . .
H11A H 0.0538 0.6337 0.0157 0.057 Uiso 1 1 calc R U . . .
B20 B 0.2022(8) 0.5716(7) 0.0781(5) 0.052(3) Uani 1 1 d . . . . .
H17A H 0.1855 0.5063 0.0350 0.063 Uiso 1 1 calc R U . . .
C101 C 0.0820(10) 0.9918(7) 0.8011(7) 0.168(7) Uani 1 1 d . . . . .
H110 H 0.1484 1.0266 0.8393 0.201 Uiso 1 1 calc R U . . .
H10B H 0.0860 0.9984 0.7542 0.201 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0656(3) 0.8780(3) 0.7988(2) 0.1361(15) Uani 1 1 d . . . . .
Cl2 Cl -0.0097(3) 1.0408(3) 0.8166(2) 0.1426(15) Uani 1 1 d . . . . .
C102 C 0.9077(7) 0.5124(7) 0.6949(6) 0.100(4) Uani 1 1 d . . . . .
H10C H 0.8445 0.4806 0.6526 0.121 Uiso 1 1 calc R U . . .
H10D H 0.8948 0.5043 0.7390 0.121 Uiso 1 1 calc R U . . .
Cl3 Cl 0.9350(3) 0.6237(3) 0.7002(2) 0.1223(13) Uani 1 1 d . . . . .
Cl4 Cl 1.0092(3) 0.4602(3) 0.6859(3) 0.1552(17) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.506(10) . ?
C1 B2 1.692(12) . ?
C1 B1 1.721(11) . ?
C1 B6 1.737(12) . ?
C1 B5 1.752(13) . ?
C1 C2 1.754(11) . ?
C2 C34 1.507(10) . ?
C2 B10 1.694(12) . ?
C2 B6 1.721(12) . ?
C2 B5 1.717(12) . ?
C2 B9 1.725(12) . ?
C3 C4 1.391(10) . ?
C3 C8 1.443(10) . ?
C4 C5 1.368(10) . ?
C5 C6 1.364(10) . ?
C6 C7 1.390(10) . ?
C7 C8 1.392(10) . ?
C7 C15 1.538(10) . ?
C8 C9 1.496(11) . ?
C9 C14 1.395(10) . ?
C9 C10 1.420(10) . ?
C10 C11 1.380(10) . ?
C11 C12 1.384(11) . ?
C12 C13 1.381(10) . ?
C13 C14 1.352(10) . ?
C14 C15 1.519(10) . ?
C15 C16 1.515(10) . ?
C15 C22 1.550(9) . ?
C16 C17 1.387(10) . ?
C16 C21 1.404(9) . ?
C17 N1 1.413(9) . ?
C17 C18 1.407(11) . ?
C18 C19 1.343(9) . ?
C19 C20 1.363(10) . ?
C20 C21 1.358(10) . ?
C22 C27 1.386(10) . ?
C22 C23 1.395(10) . ?
C23 C24 1.363(10) . ?
C24 C25 1.377(12) . ?
C25 C26 1.385(12) . ?
C26 C27 1.417(10) . ?
C27 N1 1.414(10) . ?
C28 C29 1.377(11) . ?
C28 C33 1.369(11) . ?
C28 N1 1.428(10) . ?
C29 C30 1.387(12) . ?
C30 C31 1.362(14) . ?
C31 C32 1.377(15) . ?
C32 C33 1.375(13) . ?
C34 C39 1.357(11) . ?
C34 C35 1.375(10) . ?
C35 C36 1.395(11) . ?
C36 C37 1.349(12) . ?
C37 C38 1.384(12) . ?
C38 C39 1.390(11) . ?
B1 B2 1.761(14) . ?
B1 B5 1.783(15) . ?
B1 B3 1.779(14) . ?
B1 B4 1.773(16) . ?
B2 B3 1.777(13) . ?
B2 B6 1.780(12) . ?
B2 B7 1.787(13) . ?
B3 B8 1.764(16) . ?
B3 B4 1.755(15) . ?
B3 B7 1.782(13) . ?
B4 B5 1.751(13) . ?
B4 B9 1.782(14) . ?
B4 B8 1.798(15) . ?
B5 B9 1.798(14) . ?
B6 B10 1.759(15) . ?
B6 B7 1.773(13) . ?
B7 B8 1.740(15) . ?
B7 B10 1.758(15) . ?
B8 B10 1.784(13) . ?
B8 B9 1.834(14) . ?
B9 B10 1.798(14) . ?
C40 C42 1.512(10) . ?
C40 B12 1.694(12) . ?
C40 B15 1.693(11) . ?
C40 B11 1.701(12) . ?
C40 C41 1.768(11) . ?
C40 B19 1.775(13) . ?
C41 C73 1.496(10) . ?
C41 B20 1.685(13) . ?
C41 B19 1.718(11) . ?
C41 B16 1.717(12) . ?
C41 B12 1.710(13) . ?
C42 C43 1.404(11) . ?
C42 C47 1.405(10) . ?
C43 C44 1.359(10) . ?
C44 C45 1.374(11) . ?
C45 C46 1.349(10) . ?
C46 C47 1.405(10) . ?
C46 C54 1.510(10) . ?
C47 C48 1.528(10) . ?
C48 C49 1.368(10) . ?
C48 C53 1.411(10) . ?
C49 C50 1.383(10) . ?
C50 C51 1.372(11) . ?
C51 C52 1.375(10) . ?
C52 C53 1.415(10) . ?
C53 C54 1.504(10) . ?
C54 C61 1.507(10) . ?
C54 C55 1.530(9) . ?
C55 C56 1.381(11) . ?
C55 C60 1.381(10) . ?
C56 C57 1.403(10) . ?
C57 C58 1.365(11) . ?
C58 C59 1.350(11) . ?
C59 C60 1.398(9) . ?
C60 N2 1.393(10) . ?
C61 C66 1.385(9) . ?
C61 C62 1.395(10) . ?
C62 C63 1.400(10) . ?
C62 N2 1.395(9) . ?
C63 C64 1.411(10) . ?
C64 C65 1.391(10) . ?
C65 C66 1.393(10) . ?
C67 C68 1.385(12) . ?
C67 C72 1.364(11) . ?
C67 N2 1.433(10) . ?
C68 C69 1.397(13) . ?
C69 C70 1.377(14) . ?
C70 C71 1.351(14) . ?
C71 C72 1.359(12) . ?
C73 C78 1.383(10) . ?
C73 C74 1.384(12) . ?
C74 C75 1.379(11) . ?
C75 C76 1.341(12) . ?
C76 C77 1.343(13) . ?
C77 C78 1.378(11) . ?
B11 B14 1.739(14) . ?
B11 B15 1.772(14) . ?
B11 B13 1.787(14) . ?
B11 B12 1.797(13) . ?
B12 B16 1.761(14) . ?
B12 B13 1.753(12) . ?
B13 B14 1.771(13) . ?
B13 B16 1.784(13) . ?
B13 B17 1.800(14) . ?
B14 B15 1.768(13) . ?
B14 B18 1.807(15) . ?
B14 B17 1.798(14) . ?
B15 B18 1.780(15) . ?
B15 B19 1.772(14) . ?
B16 B20 1.759(14) . ?
B16 B17 1.758(13) . ?
B17 B20 1.759(13) . ?
B17 B18 1.786(15) . ?
B18 B19 1.766(13) . ?
B18 B20 1.775(13) . ?
B19 B20 1.747(14) . ?
C101 Cl2 1.664(12) . ?
C101 Cl1 1.689(11) . ?
C102 Cl3 1.636(10) . ?
C102 Cl4 1.777(9) . ?

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
C3 C1 B2 124.1(7) . . ?
C3 C1 B1 121.9(7) . . ?
B2 C1 B1 62.1(5) . . ?
C3 C1 B6 119.8(7) . . ?
B2 C1 B6 62.5(5) . . ?
B1 C1 B6 112.5(7) . . ?
C3 C1 B5 117.5(7) . . ?
B2 C1 B5 111.4(6) . . ?
B1 C1 B5 61.8(6) . . ?
B6 C1 B5 109.2(7) . . ?
C3 C1 C2 119.1(6) . . ?
B2 C1 C2 108.3(6) . . ?
B1 C1 C2 108.1(7) . . ?
B6 C1 C2 59.1(5) . . ?
B5 C1 C2 58.6(5) . . ?
C34 C2 B10 122.5(7) . . ?
C34 C2 B6 118.1(7) . . ?
B10 C2 B6 62.0(6) . . ?
C34 C2 B5 117.0(7) . . ?
B10 C2 B5 113.6(6) . . ?
B6 C2 B5 111.6(7) . . ?
C34 C2 B9 120.5(7) . . ?
B10 C2 B9 63.4(6) . . ?
B6 C2 B9 114.5(7) . . ?
B5 C2 B9 63.0(5) . . ?
C34 C2 C1 117.3(7) . . ?
B10 C2 C1 110.0(7) . . ?
B6 C2 C1 60.0(5) . . ?
B5 C2 C1 60.6(5) . . ?
B9 C2 C1 111.8(6) . . ?
C4 C3 C8 117.4(8) . . ?
C4 C3 C1 115.3(8) . . ?
C8 C3 C1 127.4(8) . . ?
C5 C4 C3 123.8(8) . . ?
C6 C5 C4 120.2(8) . . ?
C5 C6 C7 117.2(8) . . ?
C6 C7 C8 125.4(8) . . ?
C6 C7 C15 123.5(7) . . ?
C8 C7 C15 111.1(7) . . ?
C7 C8 C3 115.5(7) . . ?
C7 C8 C9 108.2(7) . . ?
C3 C8 C9 136.3(7) . . ?
C14 C9 C10 116.7(8) . . ?
C14 C9 C8 107.6(7) . . ?
C10 C9 C8 135.4(7) . . ?
C11 C10 C9 119.4(8) . . ?
C10 C11 C12 121.7(8) . . ?
C13 C12 C11 118.9(8) . . ?
C14 C13 C12 120.0(8) . . ?
C13 C14 C9 123.2(8) . . ?
C13 C14 C15 124.7(8) . . ?
C9 C14 C15 112.0(7) . . ?
C14 C15 C16 110.4(7) . . ?
C14 C15 C7 100.8(6) . . ?
C16 C15 C7 110.3(6) . . ?
C14 C15 C22 113.0(6) . . ?
C16 C15 C22 113.1(7) . . ?
C7 C15 C22 108.6(7) . . ?
C17 C16 C21 117.3(8) . . ?
C17 C16 C15 122.3(7) . . ?
C21 C16 C15 120.5(7) . . ?
C16 C17 N1 121.2(8) . . ?
C16 C17 C18 120.1(7) . . ?
N1 C17 C18 118.7(7) . . ?
C19 C18 C17 119.4(8) . . ?
C18 C19 C20 122.2(7) . . ?
C19 C20 C21 119.0(7) . . ?
C20 C21 C16 122.0(8) . . ?
C27 C22 C23 119.9(7) . . ?
C27 C22 C15 120.5(8) . . ?
C23 C22 C15 119.6(7) . . ?
C24 C23 C22 120.8(8) . . ?
C23 C24 C25 120.4(9) . . ?
C24 C25 C26 120.3(8) . . ?
C25 C26 C27 119.7(9) . . ?
C22 C27 N1 122.1(8) . . ?
C22 C27 C26 118.9(8) . . ?
N1 C27 C26 119.0(8) . . ?
C29 C28 C33 119.1(9) . . ?
C29 C28 N1 119.1(9) . . ?
C33 C28 N1 121.8(9) . . ?
C28 C29 C30 120.7(10) . . ?
C31 C30 C29 119.0(11) . . ?
C30 C31 C32 121.0(11) . . ?
C31 C32 C33 119.4(12) . . ?
C28 C33 C32 120.8(11) . . ?
C39 C34 C35 117.1(8) . . ?
C39 C34 C2 125.2(8) . . ?
C35 C34 C2 117.7(8) . . ?
C34 C35 C36 122.6(8) . . ?
C37 C36 C35 118.5(9) . . ?
C36 C37 C38 120.7(9) . . ?
C37 C38 C39 118.9(10) . . ?
C34 C39 C38 122.1(9) . . ?
C17 N1 C27 120.8(7) . . ?
C17 N1 C28 120.0(7) . . ?
C27 N1 C28 119.1(7) . . ?
C1 B1 B2 58.2(5) . . ?
C1 B1 B5 60.0(5) . . ?
B2 B1 B5 106.8(7) . . ?
C1 B1 B3 105.9(7) . . ?
B2 B1 B3 60.3(5) . . ?
B5 B1 B3 106.6(8) . . ?
C1 B1 B4 105.8(7) . . ?
B2 B1 B4 106.8(8) . . ?
B5 B1 B4 59.0(6) . . ?
B3 B1 B4 59.2(6) . . ?
C1 B2 B3 107.2(7) . . ?
C1 B2 B1 59.7(5) . . ?
B3 B2 B1 60.4(5) . . ?
C1 B2 B6 60.0(5) . . ?
B3 B2 B6 107.8(7) . . ?
B1 B2 B6 108.6(7) . . ?
C1 B2 B7 107.1(7) . . ?
B3 B2 B7 60.0(5) . . ?
B1 B2 B7 108.6(7) . . ?
B6 B2 B7 59.6(5) . . ?
B8 B3 B2 108.0(6) . . ?
B8 B3 B4 61.4(6) . . ?
B2 B3 B4 106.9(7) . . ?
B8 B3 B1 110.2(8) . . ?
B2 B3 B1 59.3(6) . . ?
B4 B3 B1 60.2(6) . . ?
B8 B3 B7 58.8(6) . . ?
B2 B3 B7 60.3(5) . . ?
B4 B3 B7 107.0(7) . . ?
B1 B3 B7 108.0(6) . . ?
B5 B4 B3 109.1(8) . . ?
B5 B4 B9 61.2(5) . . ?
B3 B4 B9 110.2(7) . . ?
B5 B4 B8 109.5(7) . . ?
B3 B4 B8 59.5(6) . . ?
B9 B4 B8 61.6(6) . . ?
B5 B4 B1 60.8(6) . . ?
B3 B4 B1 60.6(6) . . ?
B9 B4 B1 111.0(7) . . ?
B8 B4 B1 108.9(8) . . ?
C2 B5 C1 60.8(5) . . ?
C2 B5 B4 104.9(7) . . ?
C1 B5 B4 105.4(8) . . ?
C2 B5 B1 106.9(8) . . ?
C1 B5 B1 58.3(5) . . ?
B4 B5 B1 60.2(6) . . ?
C2 B5 B9 58.8(5) . . ?
C1 B5 B9 108.6(7) . . ?
B4 B5 B9 60.3(6) . . ?
B1 B5 B9 109.8(8) . . ?
C2 B6 C1 61.0(5) . . ?
C2 B6 B10 58.3(5) . . ?
C1 B6 B10 107.9(7) . . ?
C2 B6 B7 104.8(7) . . ?
C1 B6 B7 105.8(7) . . ?
B10 B6 B7 59.7(6) . . ?
C2 B6 B2 105.9(7) . . ?
C1 B6 B2 57.5(5) . . ?
B10 B6 B2 108.2(7) . . ?
B7 B6 B2 60.4(5) . . ?
B8 B7 B10 61.3(6) . . ?
B8 B7 B6 109.4(8) . . ?
B10 B7 B6 59.8(6) . . ?
B8 B7 B2 108.7(8) . . ?
B10 B7 B2 107.9(7) . . ?
B6 B7 B2 60.0(5) . . ?
B8 B7 B3 60.1(6) . . ?
B10 B7 B3 108.3(8) . . ?
B6 B7 B3 107.9(7) . . ?
B2 B7 B3 59.7(5) . . ?
B7 B8 B3 61.1(7) . . ?
B7 B8 B10 59.8(6) . . ?
B3 B8 B10 108.0(8) . . ?
B7 B8 B4 107.0(8) . . ?
B3 B8 B4 59.0(6) . . ?
B10 B8 B4 105.4(7) . . ?
B7 B8 B9 108.1(7) . . ?
B3 B8 B9 107.5(8) . . ?
B10 B8 B9 59.6(5) . . ?
B4 B8 B9 58.8(5) . . ?
C2 B9 B4 103.2(7) . . ?
C2 B9 B10 57.4(5) . . ?
B4 B9 B10 105.5(8) . . ?
C2 B9 B5 58.3(5) . . ?
B4 B9 B5 58.6(6) . . ?
B10 B9 B5 105.1(7) . . ?
C2 B9 B8 103.2(7) . . ?
B4 B9 B8 59.6(6) . . ?
B10 B9 B8 58.8(5) . . ?
B5 B9 B8 105.9(8) . . ?
C2 B10 B8 106.7(7) . . ?
C2 B10 B7 106.6(7) . . ?
B8 B10 B7 58.8(6) . . ?
C2 B10 B6 59.8(5) . . ?
B8 B10 B6 108.0(8) . . ?
B7 B10 B6 60.5(6) . . ?
C2 B10 B9 59.1(5) . . ?
B8 B10 B9 61.6(5) . . ?
B7 B10 B9 108.9(7) . . ?
B6 B10 B9 109.1(7) . . ?
C42 C40 B12 120.3(7) . . ?
C42 C40 B15 122.0(7) . . ?
B12 C40 B15 112.9(7) . . ?
C42 C40 B11 123.5(8) . . ?
B12 C40 B11 63.9(5) . . ?
B15 C40 B11 62.9(5) . . ?
C42 C40 C41 117.7(6) . . ?
B12 C40 C41 59.1(5) . . ?
B15 C40 C41 107.9(6) . . ?
B11 C40 C41 110.7(7) . . ?
C42 C40 B19 116.7(7) . . ?
B12 C40 B19 108.4(7) . . ?
B15 C40 B19 61.4(5) . . ?
B11 C40 B19 112.7(6) . . ?
C41 C40 B19 58.0(5) . . ?
C73 C41 B20 124.5(8) . . ?
C73 C41 B19 121.2(7) . . ?
B20 C41 B19 61.8(5) . . ?
C73 C41 B16 120.2(7) . . ?
B20 C41 B16 62.3(6) . . ?
B19 C41 B16 112.5(6) . . ?
C73 C41 B12 115.9(7) . . ?
B20 C41 B12 111.7(7) . . ?
B19 C41 B12 110.4(7) . . ?
B16 C41 B12 61.9(6) . . ?
C73 C41 C40 118.8(7) . . ?
B20 C41 C40 109.5(6) . . ?
B19 C41 C40 61.2(5) . . ?
B16 C41 C40 108.4(6) . . ?
B12 C41 C40 58.3(5) . . ?
C43 C42 C47 116.5(8) . . ?
C43 C42 C40 116.2(8) . . ?
C47 C42 C40 127.2(8) . . ?
C44 C43 C42 123.7(9) . . ?
C43 C44 C45 118.7(9) . . ?
C46 C45 C44 119.7(8) . . ?
C45 C46 C47 122.8(8) . . ?
C45 C46 C54 123.0(8) . . ?
C47 C46 C54 114.2(7) . . ?
C46 C47 C42 118.0(7) . . ?
C46 C47 C48 105.2(7) . . ?
C42 C47 C48 136.7(7) . . ?
C49 C48 C53 118.1(8) . . ?
C49 C48 C47 134.6(7) . . ?
C53 C48 C47 107.0(7) . . ?
C50 C49 C48 121.2(8) . . ?
C51 C50 C49 121.0(8) . . ?
C50 C51 C52 120.0(8) . . ?
C51 C52 C53 119.2(7) . . ?
C52 C53 C48 120.3(8) . . ?
C52 C53 C54 126.6(7) . . ?
C48 C53 C54 113.0(7) . . ?
C61 C54 C46 111.5(6) . . ?
C61 C54 C53 111.0(7) . . ?
C46 C54 C53 100.2(6) . . ?
C61 C54 C55 109.5(6) . . ?
C46 C54 C55 110.8(7) . . ?
C53 C54 C55 113.6(6) . . ?
C56 C55 C60 119.5(7) . . ?
C56 C55 C54 116.6(7) . . ?
C60 C55 C54 123.9(7) . . ?
C55 C56 C57 120.9(8) . . ?
C58 C57 C56 118.5(8) . . ?
C59 C58 C57 120.9(8) . . ?
C58 C59 C60 121.5(8) . . ?
N2 C60 C55 120.8(7) . . ?
N2 C60 C59 120.6(7) . . ?
C55 C60 C59 118.6(8) . . ?
C66 C61 C62 118.3(7) . . ?
C66 C61 C54 117.3(7) . . ?
C62 C61 C54 124.4(7) . . ?
C63 C62 C61 119.2(7) . . ?
C63 C62 N2 120.5(7) . . ?
C61 C62 N2 120.3(7) . . ?
C62 C63 C64 122.0(8) . . ?
C65 C64 C63 118.2(8) . . ?
C66 C65 C64 119.0(7) . . ?
C65 C66 C61 123.3(7) . . ?
C68 C67 C72 120.5(9) . . ?
C68 C67 N2 118.6(9) . . ?
C72 C67 N2 121.0(9) . . ?
C67 C68 C69 118.6(10) . . ?
C70 C69 C68 119.6(11) . . ?
C71 C70 C69 120.0(10) . . ?
C70 C71 C72 121.2(10) . . ?
C71 C72 C67 120.0(10) . . ?
C78 C73 C74 117.8(8) . . ?
C78 C73 C41 123.4(8) . . ?
C74 C73 C41 118.8(8) . . ?
C75 C74 C73 120.0(9) . . ?
C76 C75 C74 121.9(10) . . ?
C75 C76 C77 118.4(10) . . ?
C76 C77 C78 122.4(9) . . ?
C77 C78 C73 119.6(9) . . ?
C60 N2 C62 120.9(7) . . ?
C60 N2 C67 119.5(6) . . ?
C62 N2 C67 119.1(7) . . ?
C40 B11 B14 106.0(8) . . ?
C40 B11 B15 58.3(5) . . ?
B14 B11 B15 60.5(5) . . ?
C40 B11 B13 105.3(7) . . ?
B14 B11 B13 60.3(6) . . ?
B15 B11 B13 107.7(8) . . ?
C40 B11 B12 57.8(5) . . ?
B14 B11 B12 105.6(8) . . ?
B15 B11 B12 104.5(7) . . ?
B13 B11 B12 58.6(5) . . ?
C40 B12 C41 62.6(5) . . ?
C40 B12 B16 109.8(7) . . ?
C41 B12 B16 59.3(6) . . ?
C40 B12 B13 107.1(6) . . ?
C41 B12 B13 107.9(7) . . ?
B16 B12 B13 61.0(6) . . ?
C40 B12 B11 58.3(5) . . ?
C41 B12 B11 108.9(7) . . ?
B16 B12 B11 109.9(7) . . ?
B13 B12 B11 60.4(5) . . ?
B12 B13 B14 106.2(7) . . ?
B12 B13 B16 59.7(5) . . ?
B14 B13 B16 107.5(7) . . ?
B12 B13 B11 61.0(5) . . ?
B14 B13 B11 58.5(5) . . ?
B16 B13 B11 109.4(7) . . ?
B12 B13 B17 105.8(7) . . ?
B14 B13 B17 60.5(6) . . ?
B16 B13 B17 58.8(6) . . ?
B11 B13 B17 107.6(7) . . ?
B11 B14 B15 60.7(6) . . ?
B11 B14 B13 61.2(5) . . ?
B15 B14 B13 108.6(6) . . ?
B11 B14 B18 109.5(7) . . ?
B15 B14 B18 59.7(6) . . ?
B13 B14 B18 108.5(7) . . ?
B11 B14 B17 109.8(7) . . ?
B15 B14 B17 107.2(7) . . ?
B13 B14 B17 60.6(5) . . ?
B18 B14 B17 59.4(6) . . ?
C40 B15 B14 105.1(7) . . ?
C40 B15 B18 108.1(7) . . ?
B14 B15 B18 61.2(6) . . ?
C40 B15 B19 61.6(5) . . ?
B14 B15 B19 108.1(8) . . ?
B18 B15 B19 59.6(6) . . ?
C40 B15 B11 58.8(5) . . ?
B14 B15 B11 58.8(6) . . ?
B18 B15 B11 109.2(8) . . ?
B19 B15 B11 109.5(7) . . ?
C41 B16 B12 58.9(5) . . ?
C41 B16 B20 58.0(5) . . ?
B12 B16 B20 105.9(7) . . ?
C41 B16 B13 106.2(7) . . ?
B12 B16 B13 59.3(5) . . ?
B20 B16 B13 108.4(7) . . ?
C41 B16 B17 105.6(7) . . ?
B12 B16 B17 107.2(7) . . ?
B20 B16 B17 60.0(6) . . ?
B13 B16 B17 61.1(5) . . ?
B20 B17 B16 60.0(6) . . ?
B20 B17 B18 60.1(6) . . ?
B16 B17 B18 108.6(7) . . ?
B20 B17 B14 107.6(7) . . ?
B16 B17 B14 107.4(7) . . ?
B18 B17 B14 60.5(6) . . ?
B20 B17 B13 107.6(7) . . ?
B16 B17 B13 60.2(5) . . ?
B18 B17 B13 108.1(7) . . ?
B14 B17 B13 59.0(5) . . ?
B19 B18 B15 60.0(6) . . ?
B19 B18 B20 59.1(5) . . ?
B15 B18 B20 106.8(7) . . ?
B19 B18 B17 106.7(7) . . ?
B15 B18 B17 107.2(8) . . ?
B20 B18 B17 59.2(6) . . ?
B19 B18 B14 106.6(7) . . ?
B15 B18 B14 59.1(6) . . ?
B20 B18 B14 106.5(7) . . ?
B17 B18 B14 60.0(6) . . ?
C41 B19 B20 58.2(5) . . ?
C41 B19 B18 106.5(7) . . ?
B20 B19 B18 60.7(6) . . ?
C41 B19 B15 106.6(7) . . ?
B20 B19 B15 108.3(7) . . ?
B18 B19 B15 60.4(6) . . ?
C41 B19 C40 60.8(5) . . ?
B20 B19 C40 106.5(7) . . ?
B18 B19 C40 105.2(7) . . ?
B15 B19 C40 57.0(5) . . ?
C41 B20 B17 107.0(7) . . ?
C41 B20 B19 60.0(5) . . ?
B17 B20 B19 108.8(7) . . ?
C41 B20 B16 59.8(5) . . ?
B17 B20 B16 60.0(5) . . ?
B19 B20 B16 109.1(7) . . ?
C41 B20 B18 107.6(8) . . ?
B17 B20 B18 60.7(6) . . ?
B19 B20 B18 60.2(6) . . ?
B16 B20 B18 109.1(7) . . ?
Cl2 C101 Cl1 116.1(6) . . ?
Cl3 C102 Cl4 112.8(5) . . ?

_refine_diff_density_max         0.357
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.061

_shelxl_version_number           2013-4

