# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_20150828-1
_database_code_depnum_ccdc_archive 'CCDC 1429213'
_audit_update_record             
;
2015-10-02 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C48 H36 B2 Cl6 F12 N4 O10'
_chemical_formula_moiety         'C48 H36 B2 Cl6 F12 N4 O10'
_chemical_formula_weight         1291.15
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.3672(14)
_cell_length_b                   15.451(2)
_cell_length_c                   17.504(2)
_cell_angle_alpha                84.827(6)
_cell_angle_beta                 78.441(5)
_cell_angle_gamma                86.992(6)
_cell_volume                     2734.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7916
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304.00
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_T_max  0.979

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            23618
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         3.207
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             11774
_reflns_number_gt                8681
_reflns_threshold_expression     F²>2.0?(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1116
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11774
_refine_ls_number_parameters     743
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[?²(Fo²)+(0.0686P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.53105(6) 0.70897(4) 0.08888(4) 0.04720(15) Uani 1 2 d . . .
Cl2 Cl -0.05461(6) 0.33570(5) 0.30334(3) 0.05274(16) Uani 1 2 d . . .
Cl3 Cl 0.53751(6) 0.54984(4) 0.18855(3) 0.04464(15) Uani 1 2 d . . .
Cl4 Cl 0.18067(6) 0.43567(5) 0.26496(4) 0.05631(17) Uani 1 2 d . . .
Cl5 Cl 0.29352(6) 0.61634(4) 0.14629(4) 0.05033(16) Uani 1 2 d . . .
Cl6 Cl 0.02639(6) 0.42519(5) 0.42296(4) 0.06025(19) Uani 1 2 d . . .
F3 F 0.71552(15) -0.01686(8) -0.02902(7) 0.0464(3) Uani 1 2 d . . .
F5 F 0.56663(13) 0.08528(9) -0.02620(8) 0.0471(3) Uani 1 2 d . . .
F10 F 0.75601(15) 0.10371(9) -0.09969(7) 0.0487(3) Uani 1 2 d . . .
F11 F 0.91269(16) -0.04130(8) 0.20196(10) 0.0618(4) Uani 1 2 d . . .
F12 F 0.55042(13) 0.14350(9) 0.79088(7) 0.0470(3) Uani 1 2 d . . .
F63 F 0.35905(13) 0.11695(9) 0.85912(7) 0.0470(3) Uani 1 2 d . . .
F64 F 0.49660(18) 0.01138(9) 0.82607(8) 0.0620(4) Uani 1 2 d . . .
F65 F 0.30686(18) -0.14027(11) 0.63722(13) 0.0816(5) Uani 1 2 d . . .
F66 F 0.2904(4) -0.06783(13) 0.5291(2) 0.1921(19) Uani 1 2 d . . .
F67 F 0.4765(2) -0.10167(10) 0.55731(9) 0.0801(6) Uani 1 2 d . . .
F69 F 1.06614(13) 0.04758(11) 0.15888(10) 0.0642(4) Uani 1 2 d . . .
F70 F 0.92948(17) 0.06963(10) 0.26271(8) 0.0627(4) Uani 1 2 d . . .
O1 O -0.03500(14) 0.32988(10) 0.71672(8) 0.0388(3) Uani 1 2 d . . .
O3 O 0.59500(16) 0.35762(11) 0.32064(8) 0.0436(4) Uani 1 2 d . . .
O6 O 0.08543(17) 0.20063(11) 0.43777(8) 0.0451(4) Uani 1 2 d . . .
O57 O 0.37300(13) 0.30986(9) 0.56561(9) 0.0348(3) Uani 1 2 d . . .
O58 O 0.15591(13) 0.30636(9) 0.63966(8) 0.0304(3) Uani 1 2 d . . .
O59 O 0.20815(13) 0.25057(9) 0.51136(7) 0.0316(3) Uani 1 2 d . . .
O60 O 0.42111(13) 0.41046(9) 0.06559(7) 0.0312(3) Uani 1 2 d . . .
O61 O 0.70390(12) 0.35941(8) 0.19937(7) 0.0241(3) Uani 1 2 d . . .
O62 O 0.62614(12) 0.37868(8) 0.07692(7) 0.0233(3) Uani 1 2 d . . .
O71 O 0.85525(12) 0.37408(8) 0.07795(7) 0.0264(3) Uani 1 2 d . . .
N21 N 0.31502(17) 0.64613(11) 0.44174(10) 0.0329(4) Uani 1 2 d . . .
N53 N 0.90945(16) 0.72695(10) 0.06302(9) 0.0293(3) Uani 1 2 d . . .
N54 N 0.85731(14) 0.46362(10) 0.07843(8) 0.0233(3) Uani 1 2 d . . .
N55 N 0.34942(15) 0.39374(11) 0.53475(10) 0.0297(3) Uani 1 2 d . . .
C3 C 0.49374(18) 0.28854(12) 0.23471(10) 0.0252(4) Uani 1 2 d . . .
C5 C 0.82153(17) 0.51433(12) 0.01880(10) 0.0252(4) Uani 1 2 d . . .
C6 C 0.60097(18) 0.33825(12) 0.25449(10) 0.0258(4) Uani 1 2 d . . .
C7 C 0.81386(19) 0.05678(12) 0.08305(11) 0.0274(4) Uani 1 2 d . . .
C8 C 0.74267(18) 0.10698(12) 0.03583(10) 0.0257(4) Uani 1 2 d . . .
C9 C 0.85412(18) 0.09483(12) 0.14338(11) 0.0268(4) Uani 1 2 d . . .
C10 C 0.83656(18) 0.60151(12) 0.01313(10) 0.0253(4) Uani 1 2 d . . .
C11 C 0.10404(19) 0.20985(13) 0.50245(11) 0.0298(4) Uani 1 2 d . . .
C12 C 0.89013(17) 0.64123(12) 0.06929(10) 0.0243(4) Uani 1 2 d . . .
C13 C 0.01181(18) 0.17079(12) 0.57351(10) 0.0259(4) Uani 1 2 d . . .
C14 C 0.71325(18) 0.19437(12) 0.04723(10) 0.0239(4) Uani 1 2 d . . .
C15 C 0.3525(3) -0.07411(18) 0.58640(17) 0.0624(8) Uani 1 2 d . . .
C16 C 0.90560(18) 0.49773(12) 0.13466(11) 0.0265(4) Uani 1 2 d . . .
C17 C 0.9393(2) 0.04308(13) 0.19167(12) 0.0337(4) Uani 1 2 d . . .
C18 C 0.8817(2) 0.78280(13) -0.00366(12) 0.0354(5) Uani 1 2 d . . .
C19 C 0.32120(19) 0.45817(14) 0.58276(12) 0.0325(4) Uani 1 2 d . . .
C20 C 0.30881(19) 0.54175(13) 0.55388(11) 0.0300(4) Uani 1 2 d . . .
C22 C -0.01853(17) 0.20400(12) 0.64748(10) 0.0254(4) Uani 1 2 d . . .
C23 C 0.49859(18) 0.36768(12) 0.09877(10) 0.0234(4) Uani 1 2 d . . .
C24 C 0.44978(18) 0.29995(12) 0.16384(10) 0.0246(4) Uani 1 2 d . . .
C25 C 0.46467(19) 0.60549(13) 0.11439(11) 0.0308(4) Uani 1 2 d . . .
C26 C 0.35088(19) 0.16288(13) 0.69324(11) 0.0303(4) Uani 1 2 d . . .
C27 C 0.30329(18) 0.16504(13) 0.62378(11) 0.0297(4) Uani 1 2 d . . .
C28 C 0.35572(19) 0.49275(13) 0.42428(11) 0.0313(4) Uani 1 2 d . . .
C29 C 0.92166(18) 0.58482(13) 0.13233(11) 0.0271(4) Uani 1 2 d . . .
C30 C 0.82284(17) 0.18152(12) 0.15548(10) 0.0248(4) Uani 1 2 d . . .
C31 C 0.39979(19) 0.08565(13) 0.72669(11) 0.0316(4) Uani 1 2 d . . .
C32 C 0.3999(2) 0.00862(14) 0.69267(13) 0.0372(5) Uani 1 2 d . . .
C33 C 0.6951(2) 0.06912(13) -0.02935(11) 0.0335(4) Uani 1 2 d . . .
C35 C 0.4289(2) 0.23020(13) 0.29401(11) 0.0339(5) Uani 1 2 d . . .
C36 C 0.03386(18) 0.28504(13) 0.66950(10) 0.0273(4) Uani 1 2 d . . .
C37 C 0.2888(2) 0.19017(16) 0.21130(15) 0.0481(6) Uani 1 2 d . . .
C38 C 0.3474(2) 0.25071(14) 0.15283(13) 0.0377(5) Uani 1 2 d . . .
C39 C -0.1651(2) 0.08518(15) 0.69404(13) 0.0387(5) Uani 1 2 d . . .
C40 C 0.9617(3) 0.76749(14) 0.12196(14) 0.0432(5) Uani 1 2 d . . .
C41 C 0.3055(2) 0.08646(14) 0.59035(13) 0.0362(5) Uani 1 2 d . . .
C42 C -0.10927(19) 0.16045(14) 0.70637(11) 0.0323(4) Uani 1 2 d . . .
C43 C 0.36776(19) 0.41062(13) 0.45647(11) 0.0319(4) Uani 1 2 d . . .
C44 C 0.3517(2) 0.00921(14) 0.62410(14) 0.0416(5) Uani 1 2 d . . .
C45 C 0.3286(2) 0.18163(15) 0.28226(14) 0.0449(6) Uani 1 2 d . . .
C46 C 0.4517(2) 0.08884(14) 0.80005(12) 0.0369(5) Uani 1 2 d . . .
C47 C 0.3377(2) 0.66681(16) 0.35697(13) 0.0431(5) Uani 1 2 d . . .
C48 C 0.0816(2) 0.36990(16) 0.33844(12) 0.0405(5) Uani 1 2 d . . .
C49 C -0.1354(2) 0.05323(15) 0.62099(13) 0.0406(5) Uani 1 2 d . . .
C51 C 0.2948(2) 0.71869(14) 0.49149(14) 0.0414(5) Uani 1 2 d . . .
C52 C -0.0501(2) 0.09735(13) 0.56082(12) 0.0334(4) Uani 1 2 d . . .
C56 C 0.32565(17) 0.56354(13) 0.47167(11) 0.0273(4) Uani 1 2 d . . .
C68 C 0.75223(17) 0.23347(12) 0.10759(10) 0.0221(4) Uani 1 2 d . . .
B50 B 0.7278(2) 0.33570(13) 0.11736(11) 0.0217(4) Uani 1 2 d . . .
B72 B 0.2539(2) 0.25626(15) 0.58559(13) 0.0297(5) Uani 1 2 d . . .
H5 H 0.78564 0.48889 -0.0194 0.0303 Uiso 1 2 calc R . .
H7 H 0.83516 -0.00263 0.07472 0.0329 Uiso 1 2 calc R . .
H10 H 0.81083 0.63655 -0.02911 0.0304 Uiso 1 2 calc R . .
H14 H 0.66571 0.22817 0.01332 0.0287 Uiso 1 2 calc R . .
H16 H 0.92872 0.46052 0.17643 0.0318 Uiso 1 2 calc R . .
H18A H 0.78619 0.78945 -0.00004 0.0425 Uiso 1 2 calc R . .
H18B H 0.9218 0.7566 -0.05216 0.0425 Uiso 1 2 calc R . .
H18C H 0.91843 0.83997 -0.00369 0.0425 Uiso 1 2 calc R . .
H19 H 0.30981 0.44488 0.63771 0.0390 Uiso 1 2 calc R . .
H20 H 0.28866 0.58641 0.58877 0.0360 Uiso 1 2 calc R . .
H25 H 0.48352 0.57142 0.06722 0.0369 Uiso 1 2 calc R . .
H26 H 0.34995 0.21504 0.71825 0.0364 Uiso 1 2 calc R . .
H28 H 0.36762 0.50317 0.36904 0.0375 Uiso 1 2 calc R . .
H29 H 0.95406 0.60808 0.17297 0.0326 Uiso 1 2 calc R . .
H30 H 0.85008 0.20606 0.19727 0.0298 Uiso 1 2 calc R . .
H32 H 0.43235 -0.04396 0.71571 0.0446 Uiso 1 2 calc R . .
H35 H 0.45485 0.22409 0.34335 0.0407 Uiso 1 2 calc R . .
H37 H 0.22177 0.15489 0.20244 0.0577 Uiso 1 2 calc R . .
H38 H 0.31722 0.25858 0.1048 0.0453 Uiso 1 2 calc R . .
H39 H -0.22371 0.05534 0.73557 0.0464 Uiso 1 2 calc R . .
H40A H 1.04741 0.73998 0.12673 0.0518 Uiso 1 2 calc R . .
H40B H 0.90057 0.7601 0.17243 0.0518 Uiso 1 2 calc R . .
H40C H 0.97233 0.82963 0.10632 0.0518 Uiso 1 2 calc R . .
H41 H 0.27451 0.08564 0.54291 0.0434 Uiso 1 2 calc R . .
H42 H -0.13306 0.18326 0.75608 0.0387 Uiso 1 2 calc R . .
H43 H 0.38941 0.36421 0.42354 0.0383 Uiso 1 2 calc R . .
H45 H 0.28635 0.142 0.32316 0.0539 Uiso 1 2 calc R . .
H47A H 0.42862 0.65002 0.33376 0.0518 Uiso 1 2 calc R . .
H47B H 0.32299 0.72941 0.34563 0.0518 Uiso 1 2 calc R . .
H47C H 0.27675 0.63484 0.33476 0.0518 Uiso 1 2 calc R . .
H48 H 0.13523 0.31727 0.35228 0.0485 Uiso 1 2 calc R . .
H49 H -0.17338 0.0013 0.61217 0.0487 Uiso 1 2 calc R . .
H51A H 0.36004 0.71384 0.52531 0.0497 Uiso 1 2 calc R . .
H51B H 0.20599 0.71719 0.52388 0.0497 Uiso 1 2 calc R . .
H51C H 0.30485 0.77367 0.45865 0.0497 Uiso 1 2 calc R . .
H52 H -0.03362 0.07703 0.51001 0.0401 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 C25 1.759(2) yes . .
Cl2 C48 1.771(3) yes . .
Cl3 C25 1.766(2) yes . .
Cl4 C48 1.757(2) yes . .
Cl5 C25 1.754(2) yes . .
Cl6 C48 1.756(2) yes . .
F3 C33 1.334(2) yes . .
F5 C33 1.334(3) yes . .
F10 C33 1.344(2) yes . .
F11 C17 1.336(2) yes . .
F12 C46 1.337(3) yes . .
F63 C46 1.349(2) yes . .
F64 C46 1.336(3) yes . .
F65 C15 1.333(3) yes . .
F66 C15 1.289(5) yes . .
F67 C15 1.347(4) yes . .
F69 C17 1.328(2) yes . .
F70 C17 1.327(3) yes . .
O1 C36 1.220(2) yes . .
O3 C6 1.211(2) yes . .
O6 C11 1.208(3) yes . .
O57 N55 1.387(2) yes . .
O57 B72 1.488(3) yes . .
O58 C36 1.315(2) yes . .
O58 B72 1.480(2) yes . .
O59 C11 1.320(3) yes . .
O59 B72 1.481(3) yes . .
O60 C23 1.217(2) yes . .
O61 C6 1.320(2) yes . .
O61 B50 1.483(2) yes . .
O62 C23 1.316(2) yes . .
O62 B50 1.481(2) yes . .
O71 N54 1.386(2) yes . .
O71 B50 1.489(2) yes . .
N21 C47 1.463(3) yes . .
N21 C51 1.462(3) yes . .
N21 C56 1.343(3) yes . .
N53 C12 1.341(2) yes . .
N53 C18 1.455(3) yes . .
N53 C40 1.458(3) yes . .
N54 C5 1.348(2) yes . .
N54 C16 1.348(3) yes . .
N55 C19 1.343(3) yes . .
N55 C43 1.348(3) yes . .
C3 C6 1.496(3) yes . .
C3 C24 1.399(3) yes . .
C3 C35 1.399(2) yes . .
C5 C10 1.357(3) yes . .
C7 C8 1.378(3) yes . .
C7 C9 1.396(3) yes . .
C8 C14 1.392(3) yes . .
C8 C33 1.504(3) yes . .
C9 C17 1.495(3) yes . .
C9 C30 1.386(3) yes . .
C10 C12 1.419(3) yes . .
C11 C13 1.508(2) yes . .
C12 C29 1.423(3) yes . .
C13 C22 1.407(3) yes . .
C13 C52 1.388(3) yes . .
C14 C68 1.399(3) yes . .
C15 C44 1.498(4) yes . .
C16 C29 1.361(3) yes . .
C19 C20 1.353(3) yes . .
C20 C56 1.426(3) yes . .
C22 C36 1.501(3) yes . .
C22 C42 1.398(2) yes . .
C23 C24 1.503(2) yes . .
C24 C38 1.391(3) yes . .
C26 C27 1.398(3) yes . .
C26 C31 1.398(3) yes . .
C27 C41 1.392(3) yes . .
C27 B72 1.608(3) yes . .
C28 C43 1.351(3) yes . .
C28 C56 1.416(3) yes . .
C30 C68 1.395(3) yes . .
C31 C32 1.378(3) yes . .
C31 C46 1.494(3) yes . .
C32 C44 1.389(4) yes . .
C35 C45 1.372(3) yes . .
C37 C38 1.389(3) yes . .
C37 C45 1.378(4) yes . .
C39 C42 1.378(3) yes . .
C39 C49 1.383(3) yes . .
C41 C44 1.389(3) yes . .
C49 C52 1.385(3) yes . .
C68 B50 1.606(3) yes . .
C5 H5 0.950 no . .
C7 H7 0.950 no . .
C10 H10 0.950 no . .
C14 H14 0.950 no . .
C16 H16 0.950 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C25 H25 1.000 no . .
C26 H26 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C32 H32 0.950 no . .
C35 H35 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C45 H45 0.950 no . .
C47 H47A 0.980 no . .
C47 H47B 0.980 no . .
C47 H47C 0.980 no . .
C48 H48 1.000 no . .
C49 H49 0.950 no . .
C51 H51A 0.980 no . .
C51 H51B 0.980 no . .
C51 H51C 0.980 no . .
C52 H52 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N55 O57 B72 113.89(14) yes . . .
C36 O58 B72 126.31(17) yes . . .
C11 O59 B72 126.46(14) yes . . .
C6 O61 B50 125.88(15) yes . . .
C23 O62 B50 124.83(13) yes . . .
N54 O71 B50 114.42(12) yes . . .
C47 N21 C51 117.70(17) yes . . .
C47 N21 C56 120.43(18) yes . . .
C51 N21 C56 121.55(18) yes . . .
C12 N53 C18 121.31(17) yes . . .
C12 N53 C40 121.28(16) yes . . .
C18 N53 C40 117.40(16) yes . . .
O71 N54 C5 119.03(15) yes . . .
O71 N54 C16 119.28(14) yes . . .
C5 N54 C16 121.44(16) yes . . .
O57 N55 C19 119.42(17) yes . . .
O57 N55 C43 119.28(16) yes . . .
C19 N55 C43 120.98(17) yes . . .
C6 C3 C24 124.90(15) yes . . .
C6 C3 C35 116.43(17) yes . . .
C24 C3 C35 118.56(18) yes . . .
N54 C5 C10 120.28(18) yes . . .
O3 C6 O61 120.11(18) yes . . .
O3 C6 C3 120.53(16) yes . . .
O61 C6 C3 119.34(16) yes . . .
C8 C7 C9 118.77(17) yes . . .
C7 C8 C14 120.63(18) yes . . .
C7 C8 C33 121.08(17) yes . . .
C14 C8 C33 118.29(17) yes . . .
C7 C9 C17 119.46(17) yes . . .
C7 C9 C30 120.52(18) yes . . .
C17 C9 C30 119.89(18) yes . . .
C5 C10 C12 121.06(17) yes . . .
O6 C11 O59 120.38(17) yes . . .
O6 C11 C13 119.98(19) yes . . .
O59 C11 C13 119.58(17) yes . . .
N53 C12 C10 121.68(17) yes . . .
N53 C12 C29 122.26(18) yes . . .
C10 C12 C29 116.06(17) yes . . .
C11 C13 C22 125.99(17) yes . . .
C11 C13 C52 114.46(17) yes . . .
C22 C13 C52 119.51(16) yes . . .
C8 C14 C68 121.37(17) yes . . .
F65 C15 F66 109.5(3) yes . . .
F65 C15 F67 102.7(2) yes . . .
F65 C15 C44 112.9(2) yes . . .
F66 C15 F67 106.6(3) yes . . .
F66 C15 C44 113.5(2) yes . . .
F67 C15 C44 111.0(3) yes . . .
N54 C16 C29 120.79(18) yes . . .
F11 C17 F69 106.37(17) yes . . .
F11 C17 F70 106.17(17) yes . . .
F11 C17 C9 112.84(19) yes . . .
F69 C17 F70 105.29(19) yes . . .
F69 C17 C9 111.76(16) yes . . .
F70 C17 C9 113.80(17) yes . . .
N55 C19 C20 120.86(19) yes . . .
C19 C20 C56 120.73(19) yes . . .
C13 C22 C36 126.14(15) yes . . .
C13 C22 C42 118.28(18) yes . . .
C36 C22 C42 115.54(16) yes . . .
O60 C23 O62 120.49(15) yes . . .
O60 C23 C24 120.27(16) yes . . .
O62 C23 C24 119.22(16) yes . . .
C3 C24 C23 124.47(18) yes . . .
C3 C24 C38 119.58(17) yes . . .
C23 C24 C38 115.79(17) yes . . .
Cl1 C25 Cl3 110.14(12) yes . . .
Cl1 C25 Cl5 109.62(11) yes . . .
Cl3 C25 Cl5 110.27(10) yes . . .
C27 C26 C31 121.44(19) yes . . .
C26 C27 C41 116.71(18) yes . . .
C26 C27 B72 119.56(18) yes . . .
C41 C27 B72 123.70(19) yes . . .
C43 C28 C56 120.99(18) yes . . .
C12 C29 C16 120.30(19) yes . . .
C9 C30 C68 121.39(18) yes . . .
C26 C31 C32 120.6(2) yes . . .
C26 C31 C46 118.35(19) yes . . .
C32 C31 C46 121.02(19) yes . . .
C31 C32 C44 118.8(2) yes . . .
F3 C33 F5 107.10(18) yes . . .
F3 C33 F10 107.05(15) yes . . .
F3 C33 C8 112.93(17) yes . . .
F5 C33 F10 106.00(17) yes . . .
F5 C33 C8 112.03(16) yes . . .
F10 C33 C8 111.33(17) yes . . .
C3 C35 C45 121.2(2) yes . . .
O1 C36 O58 119.78(19) yes . . .
O1 C36 C22 120.28(16) yes . . .
O58 C36 C22 119.90(16) yes . . .
C38 C37 C45 119.6(2) yes . . .
C24 C38 C37 120.7(2) yes . . .
C42 C39 C49 119.78(19) yes . . .
C27 C41 C44 122.1(2) yes . . .
C22 C42 C39 121.57(18) yes . . .
N55 C43 C28 120.80(18) yes . . .
C15 C44 C32 119.1(2) yes . . .
C15 C44 C41 120.6(2) yes . . .
C32 C44 C41 120.3(2) yes . . .
C35 C45 C37 120.2(2) yes . . .
F12 C46 F63 105.63(17) yes . . .
F12 C46 F64 106.92(19) yes . . .
F12 C46 C31 112.23(16) yes . . .
F63 C46 F64 106.45(16) yes . . .
F63 C46 C31 112.22(18) yes . . .
F64 C46 C31 112.89(18) yes . . .
Cl2 C48 Cl4 109.89(12) yes . . .
Cl2 C48 Cl6 110.04(12) yes . . .
Cl4 C48 Cl6 111.26(14) yes . . .
C39 C49 C52 119.6(2) yes . . .
C13 C52 C49 121.1(2) yes . . .
N21 C56 C20 121.70(18) yes . . .
N21 C56 C28 122.67(17) yes . . .
C20 C56 C28 115.62(17) yes . . .
C14 C68 C30 117.30(17) yes . . .
C14 C68 B50 121.63(16) yes . . .
C30 C68 B50 120.88(17) yes . . .
O61 B50 O62 109.87(14) yes . . .
O61 B50 O71 106.14(15) yes . . .
O61 B50 C68 114.57(14) yes . . .
O62 B50 O71 106.28(13) yes . . .
O62 B50 C68 115.09(16) yes . . .
O71 B50 C68 103.95(13) yes . . .
O57 B72 O58 105.45(17) yes . . .
O57 B72 O59 106.15(15) yes . . .
O57 B72 C27 104.87(16) yes . . .
O58 B72 O59 110.11(16) yes . . .
O58 B72 C27 114.70(16) yes . . .
O59 B72 C27 114.61(18) yes . . .
N54 C5 H5 119.850 no . . .
C10 C5 H5 119.867 no . . .
C8 C7 H7 120.620 no . . .
C9 C7 H7 120.607 no . . .
C5 C10 H10 119.479 no . . .
C12 C10 H10 119.461 no . . .
C8 C14 H14 119.325 no . . .
C68 C14 H14 119.306 no . . .
N54 C16 H16 119.607 no . . .
C29 C16 H16 119.599 no . . .
N53 C18 H18A 109.466 no . . .
N53 C18 H18B 109.471 no . . .
N53 C18 H18C 109.475 no . . .
H18A C18 H18B 109.471 no . . .
H18A C18 H18C 109.470 no . . .
H18B C18 H18C 109.474 no . . .
N55 C19 H19 119.574 no . . .
C20 C19 H19 119.567 no . . .
C19 C20 H20 119.632 no . . .
C56 C20 H20 119.635 no . . .
Cl1 C25 H25 108.922 no . . .
Cl3 C25 H25 108.935 no . . .
Cl5 C25 H25 108.924 no . . .
C27 C26 H26 119.280 no . . .
C31 C26 H26 119.285 no . . .
C43 C28 H28 119.513 no . . .
C56 C28 H28 119.497 no . . .
C12 C29 H29 119.854 no . . .
C16 C29 H29 119.851 no . . .
C9 C30 H30 119.302 no . . .
C68 C30 H30 119.306 no . . .
C31 C32 H32 120.595 no . . .
C44 C32 H32 120.586 no . . .
C3 C35 H35 119.375 no . . .
C45 C35 H35 119.384 no . . .
C38 C37 H37 120.212 no . . .
C45 C37 H37 120.224 no . . .
C24 C38 H38 119.642 no . . .
C37 C38 H38 119.634 no . . .
C42 C39 H39 120.111 no . . .
C49 C39 H39 120.107 no . . .
N53 C40 H40A 109.467 no . . .
N53 C40 H40B 109.474 no . . .
N53 C40 H40C 109.469 no . . .
H40A C40 H40B 109.471 no . . .
H40A C40 H40C 109.468 no . . .
H40B C40 H40C 109.479 no . . .
C27 C41 H41 118.935 no . . .
C44 C41 H41 118.942 no . . .
C22 C42 H42 119.223 no . . .
C39 C42 H42 119.210 no . . .
N55 C43 H43 119.604 no . . .
C28 C43 H43 119.593 no . . .
C35 C45 H45 119.901 no . . .
C37 C45 H45 119.890 no . . .
N21 C47 H47A 109.468 no . . .
N21 C47 H47B 109.468 no . . .
N21 C47 H47C 109.469 no . . .
H47A C47 H47B 109.472 no . . .
H47A C47 H47C 109.472 no . . .
H47B C47 H47C 109.478 no . . .
Cl2 C48 H48 108.532 no . . .
Cl4 C48 H48 108.526 no . . .
Cl6 C48 H48 108.528 no . . .
C39 C49 H49 120.171 no . . .
C52 C49 H49 120.194 no . . .
N21 C51 H51A 109.468 no . . .
N21 C51 H51B 109.477 no . . .
N21 C51 H51C 109.478 no . . .
H51A C51 H51B 109.461 no . . .
H51A C51 H51C 109.474 no . . .
H51B C51 H51C 109.470 no . . .
C13 C52 H52 119.457 no . . .
C49 C52 H52 119.451 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N55 O57 B72 O58 -55.7(2) no . . . .
N55 O57 B72 O59 61.11(19) no . . . .
N55 O57 B72 C27 -177.19(13) no . . . .
B72 O57 N55 C19 93.00(19) no . . . .
B72 O57 N55 C43 -93.40(17) no . . . .
C36 O58 B72 O57 176.83(15) no . . . .
C36 O58 B72 O59 62.7(2) no . . . .
C36 O58 B72 C27 -68.3(2) no . . . .
B72 O58 C36 O1 176.20(16) no . . . .
B72 O58 C36 C22 -1.7(3) no . . . .
C11 O59 B72 O57 -179.09(15) no . . . .
C11 O59 B72 O58 -65.4(2) no . . . .
C11 O59 B72 C27 65.7(2) no . . . .
B72 O59 C11 O6 -170.93(16) no . . . .
B72 O59 C11 C13 6.0(3) no . . . .
C6 O61 B50 O62 65.4(2) no . . . .
C6 O61 B50 O71 179.88(14) no . . . .
C6 O61 B50 C68 -66.0(2) no . . . .
B50 O61 C6 O3 176.35(15) no . . . .
B50 O61 C6 C3 -2.3(2) no . . . .
C23 O62 B50 O61 -59.7(2) no . . . .
C23 O62 B50 O71 -174.09(14) no . . . .
C23 O62 B50 C68 71.4(2) no . . . .
B50 O62 C23 O60 174.54(15) no . . . .
B50 O62 C23 C24 -7.1(2) no . . . .
N54 O71 B50 O61 -59.31(17) no . . . .
N54 O71 B50 O62 57.64(17) no . . . .
N54 O71 B50 C68 179.50(11) no . . . .
B50 O71 N54 C5 -90.17(15) no . . . .
B50 O71 N54 C16 95.50(16) no . . . .
C47 N21 C56 C20 177.69(17) no . . . .
C47 N21 C56 C28 -1.5(3) no . . . .
C51 N21 C56 C20 4.4(3) no . . . .
C51 N21 C56 C28 -174.80(17) no . . . .
C18 N53 C12 C10 -2.7(2) no . . . .
C18 N53 C12 C29 177.36(14) no . . . .
C40 N53 C12 C10 178.57(15) no . . . .
C40 N53 C12 C29 -1.3(2) no . . . .
O71 N54 C5 C10 -172.60(12) no . . . .
O71 N54 C16 C29 173.20(12) no . . . .
C5 N54 C16 C29 -1.0(2) no . . . .
C16 N54 C5 C10 1.6(2) no . . . .
O57 N55 C19 C20 174.31(14) no . . . .
O57 N55 C43 C28 -174.78(14) no . . . .
C19 N55 C43 C28 -1.3(3) no . . . .
C43 N55 C19 C20 0.8(3) no . . . .
C6 C3 C24 C23 -3.8(3) no . . . .
C6 C3 C24 C38 -178.87(14) no . . . .
C24 C3 C6 O3 144.70(17) no . . . .
C24 C3 C6 O61 -36.7(3) no . . . .
C6 C3 C35 C45 179.65(15) no . . . .
C35 C3 C6 O3 -31.5(2) no . . . .
C35 C3 C6 O61 147.17(16) no . . . .
C24 C3 C35 C45 3.2(3) no . . . .
C35 C3 C24 C23 172.33(15) no . . . .
C35 C3 C24 C38 -2.8(2) no . . . .
N54 C5 C10 C12 0.1(2) no . . . .
C8 C7 C9 C17 -175.81(14) no . . . .
C8 C7 C9 C30 0.1(2) no . . . .
C9 C7 C8 C14 1.0(2) no . . . .
C9 C7 C8 C33 -179.15(14) no . . . .
C7 C8 C14 C68 -1.4(2) no . . . .
C7 C8 C33 F3 7.5(2) no . . . .
C7 C8 C33 F5 128.57(17) no . . . .
C7 C8 C33 F10 -112.93(18) no . . . .
C14 C8 C33 F3 -172.66(14) no . . . .
C14 C8 C33 F5 -51.6(2) no . . . .
C14 C8 C33 F10 66.9(2) no . . . .
C33 C8 C14 C68 178.82(14) no . . . .
C7 C9 C17 F11 -33.9(2) no . . . .
C7 C9 C17 F69 86.0(2) no . . . .
C7 C9 C17 F70 -154.94(15) no . . . .
C7 C9 C30 C68 -0.8(2) no . . . .
C17 C9 C30 C68 175.00(14) no . . . .
C30 C9 C17 F11 150.24(15) no . . . .
C30 C9 C17 F69 -89.9(2) no . . . .
C30 C9 C17 F70 29.2(2) no . . . .
C5 C10 C12 N53 177.83(14) no . . . .
C5 C10 C12 C29 -2.3(2) no . . . .
O6 C11 C13 C22 -149.89(18) no . . . .
O6 C11 C13 C52 27.5(3) no . . . .
O59 C11 C13 C22 33.2(3) no . . . .
O59 C11 C13 C52 -149.43(16) no . . . .
N53 C12 C29 C16 -177.24(14) no . . . .
C10 C12 C29 C16 2.9(2) no . . . .
C11 C13 C22 C36 0.7(3) no . . . .
C11 C13 C22 C42 178.30(16) no . . . .
C11 C13 C52 C49 178.60(16) no . . . .
C22 C13 C52 C49 -3.8(3) no . . . .
C52 C13 C22 C36 -176.55(16) no . . . .
C52 C13 C22 C42 1.0(3) no . . . .
C8 C14 C68 C30 0.6(2) no . . . .
C8 C14 C68 B50 175.56(13) no . . . .
F65 C15 C44 C32 46.3(3) no . . . .
F65 C15 C44 C41 -134.8(2) no . . . .
F66 C15 C44 C32 171.6(2) no . . . .
F66 C15 C44 C41 -9.5(4) no . . . .
F67 C15 C44 C32 -68.4(3) no . . . .
F67 C15 C44 C41 110.5(2) no . . . .
N54 C16 C29 C12 -1.3(2) no . . . .
N55 C19 C20 C56 -0.1(3) no . . . .
C19 C20 C56 N21 -179.36(17) no . . . .
C19 C20 C56 C28 -0.1(3) no . . . .
C13 C22 C36 O1 145.94(18) no . . . .
C13 C22 C36 O58 -36.2(3) no . . . .
C13 C22 C42 C39 2.2(3) no . . . .
C36 C22 C42 C39 -179.98(15) no . . . .
C42 C22 C36 O1 -31.7(2) no . . . .
C42 C22 C36 O58 146.15(16) no . . . .
O60 C23 C24 C3 -135.44(18) no . . . .
O60 C23 C24 C38 39.8(2) no . . . .
O62 C23 C24 C3 46.2(2) no . . . .
O62 C23 C24 C38 -138.56(16) no . . . .
C3 C24 C38 C37 -0.3(3) no . . . .
C23 C24 C38 C37 -175.78(15) no . . . .
C27 C26 C31 C32 -1.4(3) no . . . .
C27 C26 C31 C46 178.69(14) no . . . .
C31 C26 C27 C41 0.8(2) no . . . .
C31 C26 C27 B72 -177.33(14) no . . . .
C26 C27 C41 C44 0.4(3) no . . . .
C26 C27 B72 O57 62.9(2) no . . . .
C26 C27 B72 O58 -52.3(2) no . . . .
C26 C27 B72 O59 178.87(15) no . . . .
C41 C27 B72 O57 -115.11(19) no . . . .
C41 C27 B72 O58 129.71(19) no . . . .
C41 C27 B72 O59 0.9(2) no . . . .
B72 C27 C41 C44 178.50(15) no . . . .
C43 C28 C56 N21 178.90(17) no . . . .
C43 C28 C56 C20 -0.3(3) no . . . .
C56 C28 C43 N55 1.0(3) no . . . .
C9 C30 C68 C14 0.5(2) no . . . .
C9 C30 C68 B50 -174.51(13) no . . . .
C26 C31 C32 C44 0.6(3) no . . . .
C26 C31 C46 F12 -58.5(2) no . . . .
C26 C31 C46 F63 60.2(2) no . . . .
C26 C31 C46 F64 -179.47(15) no . . . .
C32 C31 C46 F12 121.50(19) no . . . .
C32 C31 C46 F63 -119.72(19) no . . . .
C32 C31 C46 F64 0.6(3) no . . . .
C46 C31 C32 C44 -179.42(15) no . . . .
C31 C32 C44 C15 179.49(16) no . . . .
C31 C32 C44 C41 0.6(3) no . . . .
C3 C35 C45 C37 -0.6(3) no . . . .
C38 C37 C45 C35 -2.5(3) no . . . .
C45 C37 C38 C24 3.0(3) no . . . .
C42 C39 C49 C52 -0.2(3) no . . . .
C49 C39 C42 C22 -2.6(3) no . . . .
C27 C41 C44 C15 179.96(16) no . . . .
C27 C41 C44 C32 -1.2(3) no . . . .
C39 C49 C52 C13 3.4(3) no . . . .
C14 C68 B50 O61 148.03(15) no . . . .
C14 C68 B50 O62 19.2(2) no . . . .
C14 C68 B50 O71 -96.59(18) no . . . .
C30 C68 B50 O61 -37.1(2) no . . . .
C30 C68 B50 O62 -165.97(13) no . . . .
C30 C68 B50 O71 78.23(17) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F3 C7 2.740(3) no . .
F5 C7 3.481(3) no . .
F5 C14 2.872(3) no . .
F10 C7 3.380(2) no . .
F10 C14 2.983(2) no . .
F11 C7 2.793(3) no . .
F11 C30 3.584(2) no . .
F12 C26 2.924(3) no . .
F12 C32 3.435(3) no . .
F63 C26 2.943(2) no . .
F63 C32 3.432(3) no . .
F64 C32 2.724(3) no . .
F65 C32 2.859(3) no . .
F65 C41 3.525(3) no . .
F66 C32 3.596(5) no . .
F66 C41 2.724(3) no . .
F67 C32 2.997(3) no . .
F67 C41 3.358(3) no . .
F69 C7 3.153(3) no . .
F69 C30 3.184(2) no . .
F70 C30 2.789(2) no . .
O1 C42 2.799(3) no . .
O1 B72 3.591(2) no . .
O3 C24 3.582(3) no . .
O3 C35 2.811(3) no . .
O3 B50 3.588(2) no . .
O6 C52 2.750(2) no . .
O6 B72 3.585(3) no . .
O57 C26 3.022(2) no . .
O57 C41 3.529(3) no . .
O58 N55 2.753(2) no . .
O58 C11 3.087(3) no . .
O58 C13 3.069(3) no . .
O58 C19 2.958(2) no . .
O58 C26 3.130(2) no . .
O58 C42 3.591(2) no . .
O59 N55 2.820(2) no . .
O59 C22 3.056(2) no . .
O59 C36 3.061(2) no . .
O59 C41 3.003(3) no . .
O59 C43 3.023(2) no . .
O59 C52 3.590(3) no . .
O60 C3 3.552(2) no . .
O60 C38 2.839(2) no . .
O60 B50 3.584(3) no . .
O61 N54 2.8122(18) no . .
O61 C16 3.051(2) no . .
O61 C23 3.013(2) no . .
O61 C24 3.031(2) no . .
O61 C30 3.051(2) no . .
O62 N54 2.798(2) no . .
O62 C3 3.072(2) no . .
O62 C5 2.961(2) no . .
O62 C6 3.076(2) no . .
O62 C14 3.001(2) no . .
O62 C38 3.552(2) no . .
O71 C14 3.344(2) no . .
O71 C30 3.162(2) no . .
N54 C12 2.769(2) no . .
N55 C56 2.772(3) no . .
C3 C37 2.791(3) no . .
C3 C68 3.251(2) no . .
C3 B50 2.925(2) no . .
C5 C29 2.747(3) no . .
C5 B50 3.208(3) no . .
C6 C23 3.106(3) no . .
C6 C30 3.568(2) no . .
C6 C68 3.250(2) no . .
C7 C68 2.822(3) no . .
C8 C30 2.763(3) no . .
C9 C14 2.759(3) no . .
C10 C16 2.736(3) no . .
C10 C18 2.844(3) no . .
C11 C27 3.256(3) no . .
C11 C36 3.178(3) no . .
C11 C41 3.272(3) no . .
C13 C27 3.307(3) no . .
C13 C39 2.786(3) no . .
C13 C41 3.306(3) no . .
C13 B72 2.950(3) no . .
C14 C23 3.456(3) no . .
C14 C24 3.491(2) no . .
C16 B50 3.256(3) no . .
C19 C28 2.732(3) no . .
C19 B72 3.226(3) no . .
C20 C43 2.732(3) no . .
C20 C51 2.859(3) no . .
C22 C27 3.308(3) no . .
C22 C49 2.798(3) no . .
C22 B72 2.943(3) no . .
C23 C68 3.282(3) no . .
C24 C45 2.781(3) no . .
C24 C68 3.235(2) no . .
C24 B50 2.901(3) no . .
C26 C44 2.759(3) no . .
C27 C32 2.829(3) no . .
C27 C36 3.272(3) no . .
C28 C47 2.850(3) no . .
C29 C40 2.859(3) no . .
C31 C41 2.753(3) no . .
C35 C38 2.755(3) no . .
C42 C52 2.753(3) no . .
C43 B72 3.232(3) no . .
Cl1 F5 3.4371(15) no . 2_665
Cl1 F12 3.2078(15) no . 2_666
Cl1 F63 3.2465(16) no . 2_666
Cl1 O60 3.3508(15) no . 2_665
Cl1 C10 3.5649(19) no . .
Cl2 O3 3.5848(18) no . 1_455
Cl2 O6 3.4879(18) no . .
Cl2 O61 3.3650(15) no . 1_455
Cl3 O60 3.5883(16) no . .
Cl3 O61 3.3416(14) no . .
Cl3 O62 3.4078(14) no . .
Cl3 C6 3.4426(19) no . .
Cl3 C23 3.424(2) no . .
Cl4 Cl5 3.4350(10) no . .
Cl5 Cl4 3.4350(10) no . .
Cl5 O1 3.3427(15) no . 2_566
Cl6 O6 3.4870(19) no . .
Cl6 C20 3.433(2) no . 2_566
F3 F5 3.101(2) no . 2_655
F3 F63 3.1950(17) no . 2_656
F3 F69 2.9216(19) no . 2_755
F3 C18 3.499(2) no . 1_545
F5 Cl1 3.4371(15) no . 2_665
F5 F3 3.101(2) no . 2_655
F5 F5 3.022(2) no . 2_655
F5 F12 3.2817(19) no . 1_554
F5 F63 3.216(2) no . 1_554
F5 F64 3.145(2) no . 1_554
F5 C46 3.477(3) no . 1_554
F10 F12 3.143(2) no . 1_554
F10 F69 3.026(2) no . 2_755
F10 C39 3.573(3) no . 1_654
F10 C40 3.562(3) no . 2_765
F10 C42 3.455(2) no . 1_654
F11 F63 3.496(2) no . 2_656
F11 C26 3.503(2) no . 2_656
F11 C31 3.314(2) no . 2_656
F11 C32 3.429(3) no . 2_656
F11 C39 3.481(3) no . 2_656
F11 C40 3.354(3) no . 1_545
F11 C42 3.241(3) no . 2_656
F12 Cl1 3.2078(15) no . 2_666
F12 F5 3.2817(19) no . 1_556
F12 F10 3.143(2) no . 1_556
F12 C39 3.222(2) no . 1_655
F12 C42 3.555(2) no . 1_655
F63 Cl1 3.2465(16) no . 2_666
F63 F3 3.1950(17) no . 2_656
F63 F5 3.216(2) no . 1_556
F63 F11 3.496(2) no . 2_656
F63 C7 3.276(2) no . 2_656
F63 C18 3.578(2) no . 2_666
F64 F5 3.145(2) no . 1_556
F64 C7 3.464(3) no . 2_656
F64 C8 3.552(2) no . 2_656
F65 F70 2.934(2) no . 2_656
F65 O3 3.515(2) no . 2_656
F65 C35 3.392(3) no . 2_656
F65 C51 3.526(3) no . 1_545
F66 C49 3.330(5) no . 2_556
F66 C51 3.418(3) no . 1_545
F66 C52 3.274(5) no . 2_556
F67 F67 3.573(2) no . 2_656
F67 C35 3.401(3) no . 2_656
F67 C41 3.073(3) no . 2_656
F67 C44 3.532(3) no . 2_656
F69 F3 2.9216(19) no . 2_755
F69 F10 3.026(2) no . 2_755
F69 C18 3.580(3) no . 2_765
F69 C33 3.541(2) no . 2_755
F69 C37 3.574(3) no . 1_655
F69 C39 3.431(3) no . 2_656
F70 F65 2.934(2) no . 2_656
F70 C15 3.527(3) no . 2_656
F70 C32 3.595(3) no . 2_656
F70 C39 3.473(3) no . 2_656
F70 C44 3.395(3) no . 2_656
F70 C49 3.595(3) no . 2_656
O1 Cl5 3.3427(15) no . 2_566
O1 C29 3.483(3) no . 2_666
O1 C40 3.284(3) no . 2_666
O3 Cl2 3.5848(18) no . 1_655
O3 F65 3.515(2) no . 2_656
O3 C20 3.145(3) no . 2_666
O3 C28 3.484(2) no . .
O3 C43 3.127(2) no . .
O6 Cl2 3.4879(18) no . .
O6 Cl6 3.4870(19) no . .
O6 C45 3.342(3) no . .
O6 C48 3.010(3) no . .
O57 N21 3.315(2) no . 2_666
O57 C47 3.576(3) no . 2_666
O57 C51 3.405(3) no . 2_666
O60 Cl1 3.3508(15) no . 2_665
O60 Cl3 3.5883(16) no . .
O60 C5 3.276(2) no . 2_665
O60 C10 3.262(2) no . 2_665
O60 C25 3.283(3) no . .
O60 C25 3.163(2) no . 2_665
O61 Cl2 3.3650(15) no . 1_655
O61 Cl3 3.3416(14) no . .
O62 Cl3 3.4078(14) no . .
O71 N53 3.5155(19) no . 2_765
O71 C10 3.297(2) no . 2_765
O71 C12 3.314(2) no . 2_765
N21 O57 3.315(2) no . 2_666
N21 N55 3.599(2) no . 2_666
N53 O71 3.5155(19) no . 2_765
N54 C5 3.441(2) no . 2_765
N54 C10 3.402(2) no . 2_765
N55 N21 3.599(2) no . 2_666
N55 C56 3.444(2) no . 2_666
C5 O60 3.276(2) no . 2_665
C5 N54 3.441(2) no . 2_765
C5 C16 3.499(2) no . 2_765
C6 Cl3 3.4426(19) no . .
C7 F63 3.276(2) no . 2_656
C7 F64 3.464(3) no . 2_656
C8 F64 3.552(2) no . 2_656
C10 Cl1 3.5649(19) no . .
C10 O60 3.262(2) no . 2_665
C10 O71 3.297(2) no . 2_765
C10 N54 3.402(2) no . 2_765
C12 O71 3.314(2) no . 2_765
C15 F70 3.527(3) no . 2_656
C16 C5 3.499(2) no . 2_765
C18 F3 3.499(2) no . 1_565
C18 F63 3.578(2) no . 2_666
C18 F69 3.580(3) no . 2_765
C19 C28 3.449(3) no . 2_666
C19 C56 3.599(3) no . 2_666
C20 Cl6 3.433(2) no . 2_566
C20 O3 3.145(3) no . 2_666
C20 C28 3.582(3) no . 2_666
C20 C43 3.436(3) no . 2_666
C23 Cl3 3.424(2) no . .
C25 O60 3.283(3) no . .
C25 O60 3.163(2) no . 2_665
C26 F11 3.503(2) no . 2_656
C28 O3 3.484(2) no . .
C28 C19 3.449(3) no . 2_666
C28 C20 3.582(3) no . 2_666
C29 O1 3.483(3) no . 2_666
C31 F11 3.314(2) no . 2_656
C32 F11 3.429(3) no . 2_656
C32 F70 3.595(3) no . 2_656
C33 F69 3.541(2) no . 2_755
C35 F65 3.392(3) no . 2_656
C35 F67 3.401(3) no . 2_656
C37 F69 3.574(3) no . 1_455
C39 F10 3.573(3) no . 1_456
C39 F11 3.481(3) no . 2_656
C39 F12 3.222(2) no . 1_455
C39 F69 3.431(3) no . 2_656
C39 F70 3.473(3) no . 2_656
C40 F10 3.562(3) no . 2_765
C40 F11 3.354(3) no . 1_565
C40 O1 3.284(3) no . 2_666
C41 F67 3.073(3) no . 2_656
C42 F10 3.455(2) no . 1_456
C42 F11 3.241(3) no . 2_656
C42 F12 3.555(2) no . 1_455
C43 O3 3.127(2) no . .
C43 C20 3.436(3) no . 2_666
C44 F67 3.532(3) no . 2_656
C44 F70 3.395(3) no . 2_656
C45 O6 3.342(3) no . .
C46 F5 3.477(3) no . 1_556
C47 O57 3.576(3) no . 2_666
C48 O6 3.010(3) no . .
C49 F66 3.330(5) no . 2_556
C49 F70 3.595(3) no . 2_656
C51 F65 3.526(3) no . 1_565
C51 F66 3.418(3) no . 1_565
C51 O57 3.405(3) no . 2_666
C52 F66 3.274(5) no . 2_556
C56 N55 3.444(2) no . 2_666
C56 C19 3.599(3) no . 2_666
F3 H7 2.4264 no . .
F5 H14 2.6844 no . .
F10 H7 3.5568 no . .
F10 H14 2.8709 no . .
F11 H7 2.5280 no . .
F12 H26 2.7788 no . .
F63 H26 2.7911 no . .
F64 H32 2.4041 no . .
F65 H32 2.6613 no . .
F66 H41 2.3988 no . .
F67 H32 2.9303 no . .
F67 H41 3.5029 no . .
F69 H7 3.2126 no . .
F69 H30 3.2531 no . .
F70 H30 2.4887 no . .
O1 H42 2.5139 no . .
O3 H35 2.5419 no . .
O6 H41 3.2980 no . .
O6 H52 2.4405 no . .
O57 H19 2.5247 no . .
O57 H26 2.9012 no . .
O57 H43 2.5273 no . .
O58 H19 2.7296 no . .
O58 H26 2.8967 no . .
O59 H41 2.6433 no . .
O59 H43 2.7711 no . .
O60 H38 2.6109 no . .
O61 H16 2.8157 no . .
O61 H30 2.7438 no . .
O62 H5 2.6715 no . .
O62 H14 2.6456 no . .
O71 H5 2.5268 no . .
O71 H14 3.4698 no . .
O71 H16 2.5266 no . .
O71 H30 3.1775 no . .
N21 H20 2.6203 no . .
N21 H28 2.6264 no . .
N53 H10 2.6103 no . .
N53 H29 2.6308 no . .
N54 H10 3.1994 no . .
N54 H29 3.2082 no . .
N55 H20 3.1977 no . .
N55 H28 3.1996 no . .
C3 H38 3.2681 no . .
C3 H45 3.2697 no . .
C5 H16 3.2027 no . .
C6 H30 3.2593 no . .
C6 H35 2.5820 no . .
C7 H14 3.2562 no . .
C7 H30 3.2683 no . .
C10 H18A 2.9200 no . .
C10 H18B 2.6745 no . .
C10 H29 3.2790 no . .
C11 H41 2.6849 no . .
C11 H52 2.5394 no . .
C12 H5 3.2748 no . .
C12 H16 3.2730 no . .
C12 H18A 2.7645 no . .
C12 H18B 2.6274 no . .
C12 H18C 3.2225 no . .
C12 H40A 2.6819 no . .
C12 H40B 2.7095 no . .
C12 H40C 3.2314 no . .
C13 H41 2.9328 no . .
C13 H42 3.2654 no . .
C13 H49 3.2695 no . .
C14 H7 3.2665 no . .
C14 H30 3.2477 no . .
C15 H32 2.6472 no . .
C15 H41 2.6502 no . .
C16 H5 3.2040 no . .
C17 H7 2.6610 no . .
C17 H30 2.6401 no . .
C18 H10 2.5163 no . .
C18 H40A 3.1269 no . .
C18 H40B 3.1147 no . .
C18 H40C 2.4818 no . .
C19 H43 3.1949 no . .
C20 H28 3.2733 no . .
C20 H51A 2.7211 no . .
C20 H51B 2.9025 no . .
C22 H39 3.2769 no . .
C22 H52 3.2707 no . .
C23 H14 3.0061 no . .
C23 H38 2.5709 no . .
C24 H14 3.3295 no . .
C24 H35 3.2627 no . .
C24 H37 3.2727 no . .
C26 H32 3.2718 no . .
C26 H41 3.2366 no . .
C28 H20 3.2728 no . .
C28 H47A 2.8293 no . .
C28 H47C 2.7660 no . .
C29 H10 3.2775 no . .
C29 H40A 2.7733 no . .
C29 H40B 2.8450 no . .
C30 H7 3.2749 no . .
C30 H14 3.2470 no . .
C32 H26 3.2607 no . .
C32 H41 3.2585 no . .
C33 H7 2.6799 no . .
C33 H14 2.6175 no . .
C35 H37 3.2423 no . .
C36 H42 2.5631 no . .
C37 H35 3.2386 no . .
C38 H45 3.2501 no . .
C39 H52 3.2474 no . .
C40 H18A 3.0576 no . .
C40 H18B 3.1771 no . .
C40 H18C 2.4883 no . .
C40 H29 2.5428 no . .
C41 H26 3.2376 no . .
C41 H32 3.2687 no . .
C42 H49 3.2480 no . .
C43 H19 3.1955 no . .
C45 H38 3.2468 no . .
C46 H26 2.6172 no . .
C46 H32 2.6716 no . .
C47 H28 2.5261 no . .
C47 H51A 3.1530 no . .
C47 H51B 3.1155 no . .
C47 H51C 2.4975 no . .
C49 H42 3.2424 no . .
C51 H20 2.5345 no . .
C51 H47A 3.0841 no . .
C51 H47B 2.5022 no . .
C51 H47C 3.1799 no . .
C52 H39 3.2520 no . .
C52 H41 3.3135 no . .
C56 H19 3.2733 no . .
C56 H43 3.2655 no . .
C56 H47A 2.6996 no . .
C56 H47B 3.2301 no . .
C56 H47C 2.6769 no . .
C56 H51A 2.6488 no . .
C56 H51B 2.7637 no . .
C56 H51C 3.2330 no . .
B50 H5 3.2007 no . .
B50 H14 2.7601 no . .
B50 H16 3.2823 no . .
B50 H30 2.7415 no . .
B72 H19 3.2450 no . .
B72 H26 2.7170 no . .
B72 H41 2.7903 no . .
B72 H43 3.2553 no . .
H5 H10 2.2972 no . .
H10 H18A 2.4509 no . .
H10 H18B 2.1977 no . .
H10 H18C 3.4843 no . .
H16 H29 2.3027 no . .
H18A H40B 3.4434 no . .
H18A H40C 3.0577 no . .
H18B H40C 3.2329 no . .
H18C H40A 3.1236 no . .
H18C H40B 3.1891 no . .
H18C H40C 2.1005 no . .
H19 H20 2.2915 no . .
H20 H51A 2.2555 no . .
H20 H51B 2.4295 no . .
H20 H51C 3.5067 no . .
H28 H43 2.2885 no . .
H28 H47A 2.3814 no . .
H28 H47B 3.4999 no . .
H28 H47C 2.2785 no . .
H29 H40A 2.3110 no . .
H29 H40B 2.3846 no . .
H29 H40C 3.5177 no . .
H35 H45 2.3121 no . .
H37 H38 2.3371 no . .
H37 H45 2.3303 no . .
H39 H42 2.3188 no . .
H39 H49 2.3373 no . .
H41 H52 3.3689 no . .
H47A H51A 3.5053 no . .
H47A H51C 3.0736 no . .
H47B H51A 3.2304 no . .
H47B H51B 3.1053 no . .
H47B H51C 2.1209 no . .
H47C H51B 3.5783 no . .
H47C H51C 3.2475 no . .
H49 H52 2.3299 no . .
Cl1 H10 3.4068 no . .
Cl1 H14 3.0407 no . 2_665
Cl1 H18A 3.0515 no . .
Cl1 H38 3.4436 no . 2_665
Cl2 H16 2.8338 no . 1_455
Cl2 H20 3.0281 no . 2_566
Cl2 H30 3.1701 no . 1_455
Cl2 H51B 3.1724 no . 2_566
Cl3 H28 3.3310 no . .
Cl3 H47A 3.0833 no . .
Cl4 H16 3.2834 no . 1_455
Cl4 H28 3.1832 no . .
Cl5 H5 3.1260 no . 2_665
Cl5 H14 3.4898 no . 2_665
Cl5 H29 3.4637 no . 1_455
Cl5 H40A 3.1618 no . 1_455
Cl5 H47C 3.3061 no . .
Cl6 H20 3.3285 no . 2_566
Cl6 H51B 3.2860 no . 2_566
F3 H18A 3.0652 no . 1_545
F3 H18C 3.0371 no . 1_545
F10 H39 3.0078 no . 1_654
F10 H40A 3.1834 no . 2_765
F10 H40C 3.0262 no . 2_765
F10 H42 2.7626 no . 1_654
F11 H39 3.5967 no . 2_656
F11 H40B 3.1704 no . 1_545
F11 H40C 2.6870 no . 1_545
F11 H42 3.2289 no . 2_656
F12 H39 2.6964 no . 1_655
F12 H42 3.2953 no . 1_655
F12 H47B 3.0750 no . 2_666
F63 H7 2.7541 no . 2_656
F63 H18A 3.0610 no . 2_666
F63 H18C 3.5082 no . 2_666
F63 H40B 3.3209 no . 2_666
F63 H40C 3.4365 no . 2_666
F64 H7 3.5322 no . 2_656
F64 H39 3.0904 no . 1_655
F65 H30 3.1348 no . 2_656
F65 H35 2.7959 no . 2_656
F65 H51A 3.0750 no . 1_545
F65 H51B 3.4265 no . 1_545
F65 H51C 3.5096 no . 1_545
F66 H49 3.0432 no . 2_556
F66 H51A 3.4163 no . 1_545
F66 H51B 3.4930 no . 1_545
F66 H51C 2.8240 no . 1_545
F66 H52 2.8926 no . 2_556
F67 H35 2.6208 no . 2_656
F67 H41 2.8239 no . 2_656
F67 H45 3.5318 no . 2_656
F67 H51A 3.2891 no . 1_545
F67 H51C 3.4716 no . 1_545
F69 H18B 3.4039 no . 2_765
F69 H18C 3.0704 no . 2_765
F69 H37 2.6335 no . 1_655
F69 H39 3.0030 no . 2_656
F70 H37 3.3042 no . 1_655
F70 H39 3.5273 no . 2_656
O1 H29 2.5335 no . 2_666
O1 H40A 2.8338 no . 2_666
O1 H40B 2.8344 no . 2_666
O1 H47B 3.5662 no . 2_566
O1 H47C 2.8397 no . 2_566
O3 H19 3.4385 no . 2_666
O3 H20 2.4167 no . 2_666
O3 H28 3.2123 no . .
O3 H43 2.5038 no . .
O3 H51A 2.9360 no . 2_666
O6 H45 2.7639 no . .
O6 H48 2.2484 no . .
O6 H49 3.3472 no . 2_556
O6 H51B 3.1826 no . 2_566
O57 H47A 3.0821 no . 2_666
O57 H51A 2.9258 no . 2_666
O57 H51C 3.4754 no . 2_666
O58 H29 3.5957 no . 2_666
O58 H40B 3.3012 no . 2_666
O59 H35 3.5285 no . .
O59 H48 3.1035 no . .
O60 H5 2.7900 no . 2_665
O60 H10 2.7567 no . 2_665
O60 H25 2.6065 no . .
O60 H25 2.3347 no . 2_665
O62 H25 3.2605 no . .
O62 H25 2.9932 no . 2_665
O71 H10 3.3943 no . 2_765
O71 H18B 2.9799 no . 2_765
N55 H47A 3.5677 no . 2_666
N55 H51A 3.3855 no . 2_666
C3 H43 3.5487 no . .
C5 H25 3.5208 no . .
C6 H20 3.4879 no . 2_666
C6 H43 3.3538 no . .
C7 H18C 3.2707 no . 2_765
C8 H18C 3.5721 no . 2_765
C8 H40C 3.5775 no . 2_765
C9 H18B 3.4100 no . 2_765
C9 H18C 3.1699 no . 2_765
C9 H32 3.5329 no . 2_656
C10 H38 3.4101 no . 2_665
C11 H45 3.5396 no . .
C11 H48 2.9492 no . .
C11 H51B 3.4545 no . 2_566
C13 H51B 3.4060 no . 2_566
C13 H51C 3.4912 no . 2_566
C15 H35 3.2949 no . 2_656
C15 H51A 3.5292 no . 1_545
C15 H51C 3.5055 no . 1_545
C16 H5 3.4301 no . 2_765
C17 H37 3.5225 no . 1_655
C18 H38 3.0987 no . 2_665
C19 H28 3.5861 no . 2_666
C19 H47A 3.5043 no . 2_666
C22 H47B 3.2504 no . 2_566
C22 H47C 3.5454 no . 2_566
C23 H25 3.1478 no . .
C23 H25 2.9447 no . 2_665
C26 H40B 3.3857 no . 2_666
C28 H19 3.5755 no . 2_666
C29 H5 3.4716 no . 2_765
C30 H18B 3.0379 no . 2_765
C30 H18C 3.4020 no . 2_765
C35 H32 3.1519 no . 2_656
C35 H43 3.1593 no . .
C35 H48 3.2700 no . .
C36 H29 3.3656 no . 2_666
C36 H40A 3.4875 no . 2_666
C36 H40B 2.9933 no . 2_666
C36 H47C 3.4013 no . 2_566
C37 H48 3.3841 no . .
C38 H10 3.2952 no . 2_665
C38 H18A 3.3659 no . 2_665
C38 H18B 3.5980 no . 2_665
C39 H47B 3.3127 no . 2_566
C40 H42 3.2010 no . 2_666
C42 H47B 2.9609 no . 2_566
C43 H20 3.4924 no . 2_666
C43 H51A 3.3829 no . 2_666
C45 H32 3.1841 no . 2_656
C45 H48 2.9916 no . .
C45 H49 3.5122 no . 2_556
C46 H7 3.5634 no . 2_656
C46 H39 3.3569 no . 1_655
C49 H45 3.4430 no . 2_556
C49 H51C 3.4638 no . 2_566
C49 H52 3.3513 no . 2_556
C52 H51B 3.5679 no . 2_566
C52 H51C 3.2786 no . 2_566
C52 H52 3.0782 no . 2_556
C68 H18B 3.3315 no . 2_765
H5 Cl5 3.1260 no . 2_665
H5 O60 2.7900 no . 2_665
H5 C16 3.4301 no . 2_765
H5 C29 3.4716 no . 2_765
H5 H25 3.4295 no . .
H5 H25 3.2719 no . 2_665
H7 F63 2.7541 no . 2_656
H7 F64 3.5322 no . 2_656
H7 C46 3.5634 no . 2_656
H7 H18C 2.9069 no . 1_545
H7 H40C 2.9522 no . 1_545
H10 Cl1 3.4068 no . .
H10 O60 2.7567 no . 2_665
H10 O71 3.3943 no . 2_765
H10 C38 3.2952 no . 2_665
H10 H38 2.4970 no . 2_665
H14 Cl1 3.0407 no . 2_665
H14 Cl5 3.4898 no . 2_665
H14 H40A 3.4801 no . 2_765
H16 Cl2 2.8338 no . 1_655
H16 Cl4 3.2834 no . 1_655
H18A Cl1 3.0515 no . .
H18A F3 3.0652 no . 1_565
H18A F63 3.0610 no . 2_666
H18A C38 3.3659 no . 2_665
H18A H37 3.5858 no . 2_665
H18A H38 2.4858 no . 2_665
H18B F69 3.4039 no . 2_765
H18B O71 2.9799 no . 2_765
H18B C9 3.4100 no . 2_765
H18B C30 3.0379 no . 2_765
H18B C38 3.5980 no . 2_665
H18B C68 3.3315 no . 2_765
H18B H30 3.1383 no . 2_765
H18B H37 3.4223 no . 2_665
H18B H38 2.8389 no . 2_665
H18C F3 3.0371 no . 1_565
H18C F63 3.5082 no . 2_666
H18C F69 3.0704 no . 2_765
H18C C7 3.2707 no . 2_765
H18C C8 3.5721 no . 2_765
H18C C9 3.1699 no . 2_765
H18C C30 3.4020 no . 2_765
H18C H7 2.9069 no . 1_565
H19 O3 3.4385 no . 2_666
H19 C28 3.5755 no . 2_666
H19 H28 3.4566 no . 2_666
H19 H47A 3.1219 no . 2_666
H20 Cl2 3.0281 no . 2_566
H20 Cl6 3.3285 no . 2_566
H20 O3 2.4167 no . 2_666
H20 C6 3.4879 no . 2_666
H20 C43 3.4924 no . 2_666
H20 H43 3.4230 no . 2_666
H25 O60 2.6065 no . .
H25 O60 2.3347 no . 2_665
H25 O62 3.2605 no . .
H25 O62 2.9932 no . 2_665
H25 C5 3.5208 no . .
H25 C23 3.1478 no . .
H25 C23 2.9447 no . 2_665
H25 H5 3.4295 no . .
H25 H5 3.2719 no . 2_665
H25 H25 3.3257 no . 2_665
H26 H40B 2.9310 no . 2_666
H26 H47A 3.1254 no . 2_666
H26 H47B 3.4780 no . 2_666
H28 Cl3 3.3310 no . .
H28 Cl4 3.1832 no . .
H28 O3 3.2123 no . .
H28 C19 3.5861 no . 2_666
H28 H19 3.4566 no . 2_666
H29 Cl5 3.4637 no . 1_655
H29 O1 2.5335 no . 2_666
H29 O58 3.5957 no . 2_666
H29 C36 3.3656 no . 2_666
H30 Cl2 3.1701 no . 1_655
H30 F65 3.1348 no . 2_656
H30 H18B 3.1383 no . 2_765
H32 C9 3.5329 no . 2_656
H32 C35 3.1519 no . 2_656
H32 C45 3.1841 no . 2_656
H32 H35 3.1425 no . 2_656
H32 H45 3.1921 no . 2_656
H35 F65 2.7959 no . 2_656
H35 F67 2.6208 no . 2_656
H35 O59 3.5285 no . .
H35 C15 3.2949 no . 2_656
H35 H32 3.1425 no . 2_656
H35 H43 2.6702 no . .
H35 H48 3.5227 no . .
H35 H51A 3.4995 no . 2_666
H37 F69 2.6335 no . 1_455
H37 F70 3.3042 no . 1_455
H37 C17 3.5225 no . 1_455
H37 H18A 3.5858 no . 2_665
H37 H18B 3.4223 no . 2_665
H37 H39 3.3310 no . 2_556
H38 Cl1 3.4436 no . 2_665
H38 C10 3.4101 no . 2_665
H38 C18 3.0987 no . 2_665
H38 H10 2.4970 no . 2_665
H38 H18A 2.4858 no . 2_665
H38 H18B 2.8389 no . 2_665
H39 F10 3.0078 no . 1_456
H39 F11 3.5967 no . 2_656
H39 F12 2.6964 no . 1_455
H39 F64 3.0904 no . 1_455
H39 F69 3.0030 no . 2_656
H39 F70 3.5273 no . 2_656
H39 C46 3.3569 no . 1_455
H39 H37 3.3310 no . 2_556
H39 H45 3.4375 no . 2_556
H40A Cl5 3.1618 no . 1_655
H40A F10 3.1834 no . 2_765
H40A O1 2.8338 no . 2_666
H40A C36 3.4875 no . 2_666
H40A H14 3.4801 no . 2_765
H40A H42 2.7717 no . 2_666
H40B F11 3.1704 no . 1_565
H40B F63 3.3209 no . 2_666
H40B O1 2.8344 no . 2_666
H40B O58 3.3012 no . 2_666
H40B C26 3.3857 no . 2_666
H40B C36 2.9933 no . 2_666
H40B H26 2.9310 no . 2_666
H40B H42 3.1255 no . 2_666
H40C F10 3.0262 no . 2_765
H40C F11 2.6870 no . 1_565
H40C F63 3.4365 no . 2_666
H40C C8 3.5775 no . 2_765
H40C H7 2.9522 no . 1_565
H40C H42 3.1788 no . 2_666
H41 F67 2.8239 no . 2_656
H41 H49 3.4955 no . 2_556
H42 F10 2.7626 no . 1_456
H42 F11 3.2289 no . 2_656
H42 F12 3.2953 no . 1_455
H42 C40 3.2010 no . 2_666
H42 H40A 2.7717 no . 2_666
H42 H40B 3.1255 no . 2_666
H42 H40C 3.1788 no . 2_666
H42 H47B 3.0920 no . 2_566
H42 H47C 3.5143 no . 2_566
H43 O3 2.5038 no . .
H43 C3 3.5487 no . .
H43 C6 3.3538 no . .
H43 C35 3.1593 no . .
H43 H20 3.4230 no . 2_666
H43 H35 2.6702 no . .
H43 H48 3.2721 no . .
H43 H51A 3.0678 no . 2_666
H45 F67 3.5318 no . 2_656
H45 O6 2.7639 no . .
H45 C11 3.5396 no . .
H45 C49 3.4430 no . 2_556
H45 H32 3.1921 no . 2_656
H45 H39 3.4375 no . 2_556
H45 H48 3.0873 no . .
H45 H49 2.6162 no . 2_556
H47A Cl3 3.0833 no . .
H47A O57 3.0821 no . 2_666
H47A N55 3.5677 no . 2_666
H47A C19 3.5043 no . 2_666
H47A H19 3.1219 no . 2_666
H47A H26 3.1254 no . 2_666
H47B F12 3.0750 no . 2_666
H47B O1 3.5662 no . 2_566
H47B C22 3.2504 no . 2_566
H47B C39 3.3127 no . 2_566
H47B C42 2.9609 no . 2_566
H47B H26 3.4780 no . 2_666
H47B H42 3.0920 no . 2_566
H47C Cl5 3.3061 no . .
H47C O1 2.8397 no . 2_566
H47C C22 3.5454 no . 2_566
H47C C36 3.4013 no . 2_566
H47C H42 3.5143 no . 2_566
H48 O6 2.2484 no . .
H48 O59 3.1035 no . .
H48 C11 2.9492 no . .
H48 C35 3.2700 no . .
H48 C37 3.3841 no . .
H48 C45 2.9916 no . .
H48 H35 3.5227 no . .
H48 H43 3.2721 no . .
H48 H45 3.0873 no . .
H49 F66 3.0432 no . 2_556
H49 O6 3.3472 no . 2_556
H49 C45 3.5122 no . 2_556
H49 H41 3.4955 no . 2_556
H49 H45 2.6162 no . 2_556
H49 H52 2.9998 no . 2_556
H51A F65 3.0750 no . 1_565
H51A F66 3.4163 no . 1_565
H51A F67 3.2891 no . 1_565
H51A O3 2.9360 no . 2_666
H51A O57 2.9258 no . 2_666
H51A N55 3.3855 no . 2_666
H51A C15 3.5292 no . 1_565
H51A C43 3.3829 no . 2_666
H51A H35 3.4995 no . 2_666
H51A H43 3.0678 no . 2_666
H51B Cl2 3.1724 no . 2_566
H51B Cl6 3.2860 no . 2_566
H51B F65 3.4265 no . 1_565
H51B F66 3.4930 no . 1_565
H51B O6 3.1826 no . 2_566
H51B C11 3.4545 no . 2_566
H51B C13 3.4060 no . 2_566
H51B C52 3.5679 no . 2_566
H51C F65 3.5096 no . 1_565
H51C F66 2.8240 no . 1_565
H51C F67 3.4716 no . 1_565
H51C O57 3.4754 no . 2_666
H51C C13 3.4912 no . 2_566
H51C C15 3.5055 no . 1_565
H51C C49 3.4638 no . 2_566
H51C C52 3.2786 no . 2_566
H51C H52 3.5297 no . 2_566
H52 F66 2.8926 no . 2_556
H52 C49 3.3513 no . 2_556
H52 C52 3.0782 no . 2_556
H52 H49 2.9998 no . 2_556
H52 H51C 3.5297 no . 2_566
H52 H52 2.4806 no . 2_556

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
