# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_c526
#TrackingRef '19621_web_deposit_cif_file_0_YeQun_1366338222.c526.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H42 Cl12 N8 S2'
_chemical_formula_weight         1436.60

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1259(11)
_cell_length_b                   11.1866(13)
_cell_length_c                   15.4918(17)
_cell_angle_alpha                102.087(2)
_cell_angle_beta                 91.163(2)
_cell_angle_gamma                105.935(2)
_cell_volume                     1644.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5068
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.73

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             730
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7239
_exptl_absorpt_correction_T_max  0.8866
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21459
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7560
_reflns_number_gt                5788
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Alert 2B large residual density 1.81 ev-3:
A residue peak at 0.88 A from H17A cannot be accounted for. This could be
due to crystal defect.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0885P)^2^+1.4568P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7560
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1632
_refine_ls_wR_factor_gt          0.1501
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.12318(6) 0.06599(6) 0.32180(4) 0.01598(15) Uani 1 1 d . . .
N1 N 0.5182(3) 0.4505(3) 0.75215(18) 0.0289(6) Uani 1 1 d . . .
N2 N 0.8735(3) 0.3258(3) 0.78926(17) 0.0282(6) Uani 1 1 d . . .
N3 N 1.1310(2) 0.4366(2) 0.37767(17) 0.0221(5) Uani 1 1 d . . .
N4 N 0.8282(3) 0.6342(2) 0.36606(18) 0.0251(5) Uani 1 1 d . . .
C1 C 1.0531(3) 0.0280(2) 0.41987(17) 0.0141(5) Uani 1 1 d . . .
C2 C 0.9618(3) 0.0915(2) 0.46214(17) 0.0141(5) Uani 1 1 d . . .
C3 C 0.9206(3) 0.1843(2) 0.42683(17) 0.0139(5) Uani 1 1 d . . .
H3A H 0.9537 0.2023 0.3726 0.017 Uiso 1 1 calc R . .
C4 C 0.8348(3) 0.2483(2) 0.46867(17) 0.0139(5) Uani 1 1 d . . .
C5 C 0.7901(3) 0.3454(2) 0.43464(17) 0.0137(5) Uani 1 1 d . . .
C6 C 0.6454(3) 0.3426(2) 0.44701(17) 0.0148(5) Uani 1 1 d . . .
C7 C 0.5631(3) 0.3662(3) 0.38335(18) 0.0174(5) Uani 1 1 d . . .
H7A H 0.6017 0.3919 0.3325 0.021 Uiso 1 1 calc R . .
C8 C 0.4244(3) 0.3520(3) 0.39440(19) 0.0202(6) Uani 1 1 d . . .
H8A H 0.3676 0.3665 0.3504 0.024 Uiso 1 1 calc R . .
C9 C 0.3685(3) 0.3172(3) 0.46904(19) 0.0196(6) Uani 1 1 d . . .
H9A H 0.2733 0.3074 0.4758 0.023 Uiso 1 1 calc R . .
C10 C 0.4496(3) 0.2962(2) 0.53430(18) 0.0170(5) Uani 1 1 d . . .
H10A H 0.4105 0.2737 0.5859 0.020 Uiso 1 1 calc R . .
C11 C 0.5888(3) 0.3083(2) 0.52373(18) 0.0154(5) Uani 1 1 d . . .
C12 C 0.6816(3) 0.2859(2) 0.58902(18) 0.0147(5) Uani 1 1 d . . .
C13 C 0.7807(3) 0.2202(2) 0.54961(17) 0.0146(5) Uani 1 1 d . . .
C14 C 0.8165(3) 0.1298(2) 0.58439(17) 0.0144(5) Uani 1 1 d . . .
H14A H 0.7793 0.1108 0.6374 0.017 Uiso 1 1 calc R . .
C15 C 0.9084(3) 0.0634(2) 0.54303(17) 0.0138(5) Uani 1 1 d . . .
C16 C 0.9868(3) -0.0231(3) 0.23958(18) 0.0182(5) Uani 1 1 d . . .
C17 C 0.9850(3) 0.0192(3) 0.1618(2) 0.0302(7) Uani 1 1 d . . .
H17A H 1.0527 0.0935 0.1548 0.036 Uiso 1 1 calc R . .
C18 C 0.8832(4) -0.0482(3) 0.0944(2) 0.0348(8) Uani 1 1 d . . .
H18A H 0.8827 -0.0183 0.0414 0.042 Uiso 1 1 calc R . .
C19 C 0.7824(3) -0.1574(3) 0.1010(2) 0.0264(6) Uani 1 1 d . . .
C20 C 0.7884(3) -0.1976(3) 0.1796(2) 0.0288(7) Uani 1 1 d . . .
H20A H 0.7211 -0.2723 0.1865 0.035 Uiso 1 1 calc R . .
C21 C 0.8893(3) -0.1325(3) 0.2483(2) 0.0255(6) Uani 1 1 d . . .
H21A H 0.8910 -0.1631 0.3010 0.031 Uiso 1 1 calc R . .
C22 C 0.6737(4) -0.2307(3) 0.0245(2) 0.0337(7) Uani 1 1 d . . .
C24 C 0.7385(5) -0.3123(5) -0.0427(3) 0.0564(12) Uani 1 1 d . . .
H24A H 0.7705 -0.3710 -0.0143 0.085 Uiso 1 1 calc R . .
H24B H 0.8169 -0.2572 -0.0650 0.085 Uiso 1 1 calc R . .
H24C H 0.6701 -0.3613 -0.0921 0.085 Uiso 1 1 calc R . .
C25 C 0.5486(4) -0.3174(4) 0.0556(2) 0.0404(8) Uani 1 1 d . . .
H25A H 0.5778 -0.3781 0.0833 0.061 Uiso 1 1 calc R . .
H25B H 0.4821 -0.3642 0.0047 0.061 Uiso 1 1 calc R . .
H25C H 0.5054 -0.2658 0.0987 0.061 Uiso 1 1 calc R . .
C23 C 0.6225(5) -0.1384(5) -0.0190(3) 0.0600(13) Uani 1 1 d . . .
H23A H 0.7008 -0.0810 -0.0397 0.090 Uiso 1 1 calc R . .
H23B H 0.5782 -0.0882 0.0243 0.090 Uiso 1 1 calc R . .
H23C H 0.5559 -0.1871 -0.0695 0.090 Uiso 1 1 calc R . .
C26 C 0.6818(3) 0.3272(2) 0.67743(18) 0.0165(5) Uani 1 1 d . . .
C27 C 0.5888(3) 0.3953(3) 0.71744(18) 0.0203(6) Uani 1 1 d . . .
C28 C 0.7888(3) 0.3233(3) 0.73913(19) 0.0197(6) Uani 1 1 d . . .
C29 C 0.8778(3) 0.4331(3) 0.39798(17) 0.0154(5) Uani 1 1 d . . .
C30 C 0.8453(3) 0.5422(3) 0.37770(18) 0.0175(5) Uani 1 1 d . . .
C31 C 1.0185(3) 0.4338(2) 0.38649(18) 0.0173(5) Uani 1 1 d . . .
C1S C 0.5665(4) 0.9879(4) 0.2513(3) 0.0451(9) Uani 1 1 d . . .
H1SA H 0.6070 0.9182 0.2242 0.054 Uiso 1 1 calc R . .
Cl1 Cl 0.56284(11) 0.99258(9) 0.36606(7) 0.0492(3) Uani 1 1 d . . .
Cl2 Cl 0.66886(10) 1.12809(8) 0.23064(6) 0.0414(2) Uani 1 1 d . . .
Cl3 Cl 0.95176(10) 0.34052(11) 0.16720(6) 0.0464(3) Uani 1 1 d . . .
C2S C 0.8757(3) 0.4254(3) 0.1077(2) 0.0308(7) Uani 1 1 d . . .
H2SA H 0.9398 0.5134 0.1154 0.037 Uiso 1 1 calc R . .
Cl4 Cl 0.72021(8) 0.43865(9) 0.15086(5) 0.0343(2) Uani 1 1 d . . .
Cl5 Cl 0.85153(10) 0.35384(10) -0.00533(6) 0.0454(2) Uani 1 1 d . . .
Cl6 Cl 0.39693(9) 0.94864(11) 0.20263(7) 0.0496(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0142(3) 0.0171(3) 0.0190(3) 0.0064(2) 0.0042(2) 0.0063(2)
N1 0.0298(14) 0.0357(15) 0.0266(13) 0.0057(11) 0.0060(11) 0.0187(12)
N2 0.0273(14) 0.0343(15) 0.0240(13) 0.0034(11) -0.0021(11) 0.0129(11)
N3 0.0152(12) 0.0203(12) 0.0322(14) 0.0095(10) 0.0035(10) 0.0047(9)
N4 0.0245(13) 0.0239(13) 0.0324(14) 0.0131(11) 0.0078(11) 0.0105(10)
C1 0.0113(11) 0.0134(12) 0.0174(12) 0.0045(10) 0.0019(9) 0.0025(9)
C2 0.0112(11) 0.0122(12) 0.0184(13) 0.0026(10) -0.0002(9) 0.0032(9)
C3 0.0120(11) 0.0141(12) 0.0160(12) 0.0034(10) 0.0006(9) 0.0043(9)
C4 0.0110(11) 0.0122(12) 0.0181(13) 0.0033(10) -0.0011(9) 0.0029(9)
C5 0.0123(12) 0.0132(12) 0.0155(12) 0.0019(9) -0.0002(9) 0.0045(9)
C6 0.0129(12) 0.0127(12) 0.0191(13) 0.0021(10) 0.0013(10) 0.0055(9)
C7 0.0162(13) 0.0156(13) 0.0218(14) 0.0044(10) 0.0015(10) 0.0063(10)
C8 0.0158(13) 0.0221(14) 0.0249(14) 0.0059(11) -0.0022(11) 0.0087(11)
C9 0.0107(12) 0.0192(13) 0.0288(15) 0.0030(11) 0.0005(10) 0.0060(10)
C10 0.0153(12) 0.0140(12) 0.0227(14) 0.0038(10) 0.0037(10) 0.0056(10)
C11 0.0156(12) 0.0118(12) 0.0204(13) 0.0031(10) 0.0008(10) 0.0068(10)
C12 0.0114(11) 0.0124(12) 0.0217(13) 0.0060(10) 0.0037(10) 0.0037(9)
C13 0.0105(11) 0.0136(12) 0.0189(13) 0.0013(10) 0.0007(9) 0.0039(9)
C14 0.0118(11) 0.0141(12) 0.0169(12) 0.0027(10) 0.0016(9) 0.0034(9)
C15 0.0109(11) 0.0135(12) 0.0166(12) 0.0028(10) 0.0008(9) 0.0031(9)
C16 0.0175(13) 0.0193(13) 0.0186(13) 0.0027(11) 0.0023(10) 0.0076(11)
C17 0.0321(17) 0.0321(17) 0.0251(16) 0.0137(13) 0.0003(13) 0.0018(13)
C18 0.0399(19) 0.040(2) 0.0225(16) 0.0112(14) -0.0014(14) 0.0055(15)
C19 0.0258(15) 0.0312(16) 0.0231(15) 0.0036(12) -0.0002(12) 0.0117(13)
C20 0.0310(16) 0.0244(16) 0.0289(16) 0.0081(13) -0.0049(13) 0.0034(13)
C21 0.0296(16) 0.0230(15) 0.0241(15) 0.0087(12) -0.0033(12) 0.0058(12)
C22 0.0378(18) 0.0363(18) 0.0237(16) 0.0031(14) -0.0057(13) 0.0084(15)
C24 0.050(2) 0.068(3) 0.034(2) -0.017(2) -0.0030(18) 0.011(2)
C25 0.0317(18) 0.046(2) 0.0342(19) 0.0004(16) -0.0084(14) 0.0025(16)
C23 0.058(3) 0.058(3) 0.059(3) 0.024(2) -0.029(2) 0.002(2)
C26 0.0143(12) 0.0143(12) 0.0232(14) 0.0067(10) 0.0029(10) 0.0056(10)
C27 0.0209(14) 0.0216(14) 0.0195(13) 0.0052(11) 0.0017(11) 0.0076(11)
C28 0.0203(13) 0.0184(13) 0.0217(14) 0.0042(11) 0.0063(11) 0.0075(11)
C29 0.0139(12) 0.0162(13) 0.0171(13) 0.0037(10) 0.0011(10) 0.0057(10)
C30 0.0138(12) 0.0204(14) 0.0197(13) 0.0070(11) 0.0043(10) 0.0053(10)
C31 0.0195(14) 0.0131(12) 0.0198(13) 0.0059(10) 0.0009(10) 0.0038(10)
C1S 0.038(2) 0.037(2) 0.055(2) 0.0043(18) 0.0033(17) 0.0054(16)
Cl1 0.0534(6) 0.0364(5) 0.0428(5) 0.0106(4) -0.0016(4) -0.0127(4)
Cl2 0.0431(5) 0.0333(5) 0.0388(5) 0.0047(4) 0.0125(4) -0.0020(4)
Cl3 0.0431(5) 0.0695(7) 0.0402(5) 0.0232(5) 0.0103(4) 0.0297(5)
C2S 0.0291(16) 0.0401(19) 0.0209(15) 0.0063(13) 0.0034(12) 0.0065(14)
Cl4 0.0311(4) 0.0445(5) 0.0278(4) 0.0066(3) 0.0026(3) 0.0127(4)
Cl5 0.0423(5) 0.0629(6) 0.0232(4) 0.0015(4) 0.0038(3) 0.0081(4)
Cl6 0.0271(4) 0.0640(7) 0.0564(6) 0.0182(5) 0.0040(4) 0.0072(4)

_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 1.772(3) . ?
S1 C16 1.779(3) . ?
N1 C27 1.141(4) . ?
N2 C28 1.135(4) . ?
N3 C31 1.143(4) . ?
N4 C30 1.138(4) . ?
C1 C2 1.407(3) . ?
C1 C15 1.408(4) 2_756 ?
C2 C3 1.421(3) . ?
C2 C15 1.435(4) . ?
C3 C4 1.362(4) . ?
C3 H3A 0.9500 . ?
C4 C13 1.438(4) . ?
C4 C5 1.471(3) . ?
C5 C29 1.360(4) . ?
C5 C6 1.474(3) . ?
C6 C7 1.390(4) . ?
C6 C11 1.409(4) . ?
C7 C8 1.388(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.380(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.387(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.395(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.472(4) . ?
C12 C26 1.350(4) . ?
C12 C13 1.471(3) . ?
C13 C14 1.365(4) . ?
C14 C15 1.426(3) . ?
C14 H14A 0.9500 . ?
C15 C1 1.408(4) 2_756 ?
C16 C21 1.379(4) . ?
C16 C17 1.384(4) . ?
C17 C18 1.386(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.384(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.388(4) . ?
C19 C22 1.528(4) . ?
C20 C21 1.390(4) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C24 1.518(5) . ?
C22 C25 1.524(5) . ?
C22 C23 1.536(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 C27 1.440(4) . ?
C26 C28 1.446(4) . ?
C29 C31 1.437(4) . ?
C29 C30 1.441(4) . ?
C1S Cl2 1.722(4) . ?
C1S Cl6 1.762(4) . ?
C1S Cl1 1.769(4) . ?
C1S H1SA 1.0000 . ?
Cl3 C2S 1.756(3) . ?
C2S Cl5 1.748(3) . ?
C2S Cl4 1.754(3) . ?
C2S H2SA 1.0000 . ?

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 C16 102.07(12) . . ?
C2 C1 C15 119.8(2) . 2_756 ?
C2 C1 S1 120.10(19) . . ?
C15 C1 S1 120.06(19) 2_756 . ?
C1 C2 C3 121.5(2) . . ?
C1 C2 C15 120.0(2) . . ?
C3 C2 C15 118.5(2) . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C3 C4 C13 120.0(2) . . ?
C3 C4 C5 123.5(2) . . ?
C13 C4 C5 116.5(2) . . ?
C29 C5 C4 122.0(2) . . ?
C29 C5 C6 123.4(2) . . ?
C4 C5 C6 114.5(2) . . ?
C7 C6 C11 120.0(2) . . ?
C7 C6 C5 121.8(2) . . ?
C11 C6 C5 118.2(2) . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 120.8(2) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C10 C11 C6 119.5(2) . . ?
C10 C11 C12 123.2(2) . . ?
C6 C11 C12 117.3(2) . . ?
C26 C12 C13 122.2(2) . . ?
C26 C12 C11 123.7(2) . . ?
C13 C12 C11 114.1(2) . . ?
C14 C13 C4 119.7(2) . . ?
C14 C13 C12 122.4(2) . . ?
C4 C13 C12 117.8(2) . . ?
C13 C14 C15 121.5(2) . . ?
C13 C14 H14A 119.2 . . ?
C15 C14 H14A 119.2 . . ?
C1 C15 C14 121.2(2) 2_756 . ?
C1 C15 C2 120.2(2) 2_756 . ?
C14 C15 C2 118.6(2) . . ?
C21 C16 C17 119.7(3) . . ?
C21 C16 S1 123.6(2) . . ?
C17 C16 S1 116.6(2) . . ?
C16 C17 C18 119.3(3) . . ?
C16 C17 H17A 120.4 . . ?
C18 C17 H17A 120.4 . . ?
C19 C18 C17 122.7(3) . . ?
C19 C18 H18A 118.6 . . ?
C17 C18 H18A 118.6 . . ?
C18 C19 C20 116.4(3) . . ?
C18 C19 C22 121.2(3) . . ?
C20 C19 C22 122.4(3) . . ?
C19 C20 C21 122.3(3) . . ?
C19 C20 H20A 118.8 . . ?
C21 C20 H20A 118.8 . . ?
C16 C21 C20 119.5(3) . . ?
C16 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C24 C22 C25 108.7(3) . . ?
C24 C22 C19 108.0(3) . . ?
C25 C22 C19 111.7(3) . . ?
C24 C22 C23 110.1(4) . . ?
C25 C22 C23 107.5(3) . . ?
C19 C22 C23 110.7(3) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C26 C27 123.2(2) . . ?
C12 C26 C28 122.3(2) . . ?
C27 C26 C28 113.8(2) . . ?
N1 C27 C26 177.3(3) . . ?
N2 C28 C26 176.9(3) . . ?
C5 C29 C31 122.4(2) . . ?
C5 C29 C30 123.7(2) . . ?
C31 C29 C30 113.5(2) . . ?
N4 C30 C29 174.7(3) . . ?
N3 C31 C29 178.8(3) . . ?
Cl2 C1S Cl6 112.1(2) . . ?
Cl2 C1S Cl1 112.0(2) . . ?
Cl6 C1S Cl1 109.6(2) . . ?
Cl2 C1S H1SA 107.6 . . ?
Cl6 C1S H1SA 107.6 . . ?
Cl1 C1S H1SA 107.6 . . ?
Cl5 C2S Cl4 111.53(18) . . ?
Cl5 C2S Cl3 111.0(2) . . ?
Cl4 C2S Cl3 110.05(17) . . ?
Cl5 C2S H2SA 108.1 . . ?
Cl4 C2S H2SA 108.1 . . ?
Cl3 C2S H2SA 108.1 . . ?

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
C16 S1 C1 C2 -80.9(2) . . . . ?
C16 S1 C1 C15 100.8(2) . . . 2_756 ?
C15 C1 C2 C3 180.0(2) 2_756 . . . ?
S1 C1 C2 C3 1.7(3) . . . . ?
C15 C1 C2 C15 0.2(4) 2_756 . . . ?
S1 C1 C2 C15 -178.10(19) . . . . ?
C1 C2 C3 C4 -178.4(2) . . . . ?
C15 C2 C3 C4 1.4(4) . . . . ?
C2 C3 C4 C13 -1.6(4) . . . . ?
C2 C3 C4 C5 179.7(2) . . . . ?
C3 C4 C5 C29 -40.9(4) . . . . ?
C13 C4 C5 C29 140.4(3) . . . . ?
C3 C4 C5 C6 141.5(3) . . . . ?
C13 C4 C5 C6 -37.2(3) . . . . ?
C29 C5 C6 C7 40.0(4) . . . . ?
C4 C5 C6 C7 -142.5(3) . . . . ?
C29 C5 C6 C11 -143.4(3) . . . . ?
C4 C5 C6 C11 34.2(3) . . . . ?
C11 C6 C7 C8 -2.0(4) . . . . ?
C5 C6 C7 C8 174.6(3) . . . . ?
C6 C7 C8 C9 1.3(4) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C8 C9 C10 C11 -1.1(4) . . . . ?
C9 C10 C11 C6 0.4(4) . . . . ?
C9 C10 C11 C12 -179.0(3) . . . . ?
C7 C6 C11 C10 1.2(4) . . . . ?
C5 C6 C11 C10 -175.6(2) . . . . ?
C7 C6 C11 C12 -179.4(2) . . . . ?
C5 C6 C11 C12 3.9(4) . . . . ?
C10 C11 C12 C26 -42.3(4) . . . . ?
C6 C11 C12 C26 138.2(3) . . . . ?
C10 C11 C12 C13 140.9(3) . . . . ?
C6 C11 C12 C13 -38.5(3) . . . . ?
C3 C4 C13 C14 0.4(4) . . . . ?
C5 C4 C13 C14 179.2(2) . . . . ?
C3 C4 C13 C12 -176.1(2) . . . . ?
C5 C4 C13 C12 2.6(3) . . . . ?
C26 C12 C13 C14 41.8(4) . . . . ?
C11 C12 C13 C14 -141.4(3) . . . . ?
C26 C12 C13 C4 -141.8(3) . . . . ?
C11 C12 C13 C4 35.1(3) . . . . ?
C4 C13 C14 C15 1.0(4) . . . . ?
C12 C13 C14 C15 177.3(2) . . . . ?
C13 C14 C15 C1 178.8(2) . . . 2_756 ?
C13 C14 C15 C2 -1.2(4) . . . . ?
C1 C2 C15 C1 -0.2(4) . . . 2_756 ?
C3 C2 C15 C1 -180.0(2) . . . 2_756 ?
C1 C2 C15 C14 179.7(2) . . . . ?
C3 C2 C15 C14 0.0(4) . . . . ?
C1 S1 C16 C21 -26.1(3) . . . . ?
C1 S1 C16 C17 156.8(2) . . . . ?
C21 C16 C17 C18 1.1(5) . . . . ?
S1 C16 C17 C18 178.4(3) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C17 C18 C19 C22 -178.7(3) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
C22 C19 C20 C21 178.5(3) . . . . ?
C17 C16 C21 C20 -1.3(5) . . . . ?
S1 C16 C21 C20 -178.4(2) . . . . ?
C19 C20 C21 C16 0.7(5) . . . . ?
C18 C19 C22 C24 79.7(4) . . . . ?
C20 C19 C22 C24 -98.5(4) . . . . ?
C18 C19 C22 C25 -160.8(3) . . . . ?
C20 C19 C22 C25 21.0(5) . . . . ?
C18 C19 C22 C23 -41.0(5) . . . . ?
C20 C19 C22 C23 140.8(4) . . . . ?
C13 C12 C26 C27 178.0(2) . . . . ?
C11 C12 C26 C27 1.5(4) . . . . ?
C13 C12 C26 C28 7.4(4) . . . . ?
C11 C12 C26 C28 -169.1(2) . . . . ?
C12 C26 C27 N1 -166(7) . . . . ?
C28 C26 C27 N1 5(7) . . . . ?
C12 C26 C28 N2 130(6) . . . . ?
C27 C26 C28 N2 -42(6) . . . . ?
C4 C5 C29 C31 2.7(4) . . . . ?
C6 C5 C29 C31 -179.9(2) . . . . ?
C4 C5 C29 C30 -169.1(2) . . . . ?
C6 C5 C29 C30 8.3(4) . . . . ?
C5 C29 C30 N4 120(3) . . . . ?
C31 C29 C30 N4 -52(3) . . . . ?
C5 C29 C31 N3 -145(13) . . . . ?
C30 C29 C31 N3 28(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.810
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.109
_database_code_depnum_ccdc_archive 'CCDC 934853'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_c436
#TrackingRef '19622_web_deposit_cif_file_1_YeQun_1366338222.C436.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66.50 H30.50 Cl7.50 F12 N4'
_chemical_formula_weight         1379.32

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0937(14)
_cell_length_b                   15.1874(17)
_cell_length_c                   30.448(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.319(3)
_cell_angle_gamma                90.00
_cell_volume                     5991.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    902
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      21.71

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2772
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5500
_exptl_absorpt_correction_T_max  0.6468
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34762
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10551
_reflns_number_gt                7236
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1014P)^2^+2.2617P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10551
_refine_ls_number_parameters     958
_refine_ls_number_restraints     339
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1850
_refine_ls_wR_factor_gt          0.1644
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 1.4626(4) 0.3439(4) 0.5671(2) 0.0570(7) Uani 0.545(4) 1 d PDU A 1
F2 F 1.4234(4) 0.4719(4) 0.5428(2) 0.0550(8) Uani 0.545(4) 1 d PDU A 1
F3 F 1.4578(3) 0.3734(4) 0.49760(18) 0.0557(7) Uani 0.545(4) 1 d PDU A 1
F1A F 1.4393(5) 0.3794(5) 0.5823(2) 0.0563(8) Uani 0.455(4) 1 d PDU A 2
F2A F 1.4380(5) 0.4585(5) 0.5261(3) 0.0560(8) Uani 0.455(4) 1 d PDU A 2
F3A F 1.4661(4) 0.3139(4) 0.5264(2) 0.0561(7) Uani 0.455(4) 1 d PDU A 2
C44 C 0.3487(8) 0.1160(8) 0.4504(4) 0.0393(6) Uani 0.477(8) 1 d PDU B 1
F4 F 0.2800(7) 0.1824(5) 0.4510(3) 0.0393(6) Uani 0.477(8) 1 d PDU B 1
F5 F 0.3308(5) 0.0568(5) 0.4809(2) 0.0394(6) Uani 0.477(8) 1 d PDU B 1
F6 F 0.3236(5) 0.0764(5) 0.4101(2) 0.0398(6) Uani 0.477(8) 1 d PDU B 1
C44A C 0.3495(8) 0.1148(7) 0.4535(4) 0.0393(6) Uani 0.523(8) 1 d PDU B 2
F4A F 0.2759(6) 0.1742(5) 0.4396(2) 0.0393(6) Uani 0.523(8) 1 d PDU B 2
F5A F 0.3251(4) 0.0840(5) 0.4930(2) 0.0392(6) Uani 0.523(8) 1 d PDU B 2
F6A F 0.3338(4) 0.0471(5) 0.4250(2) 0.0399(6) Uani 0.523(8) 1 d PDU B 2
F7 F 1.60347(19) 0.02003(17) 0.38687(10) 0.0466(7) Uani 1 1 d . . .
F8 F 1.6441(2) -0.1085(2) 0.40979(12) 0.0759(12) Uani 1 1 d . . .
F9 F 1.6455(2) -0.0744(2) 0.34222(11) 0.0623(9) Uani 1 1 d . . .
F10 F 0.48023(19) -0.3335(2) 0.30968(9) 0.0494(8) Uani 1 1 d . . .
F11 F 0.46619(19) -0.22771(19) 0.26233(12) 0.0614(9) Uani 1 1 d . . .
F12 F 0.50138(18) -0.35789(16) 0.24211(8) 0.0364(6) Uani 1 1 d . . .
N1 N 1.1679(3) 0.3479(2) 0.37333(13) 0.0343(9) Uani 1 1 d . . .
N2 N 1.2655(3) 0.1272(2) 0.30349(13) 0.0388(9) Uani 1 1 d . . .
N3 N 0.6082(3) 0.1961(2) 0.32165(11) 0.0260(8) Uani 1 1 d . . .
N4 N 0.7229(3) 0.0028(2) 0.24197(11) 0.0302(8) Uani 1 1 d . . .
C1 C 1.0560(3) 0.1351(2) 0.36497(12) 0.0189(8) Uani 1 1 d . . .
C2 C 0.9819(3) 0.1702(2) 0.39286(12) 0.0181(8) Uani 1 1 d . . .
C3 C 1.0124(3) 0.2218(2) 0.42913(12) 0.0189(8) Uani 1 1 d . . .
H3 H 1.0829 0.2384 0.4358 0.023 Uiso 1 1 calc R . .
C4 C 0.9418(3) 0.2513(2) 0.45728(12) 0.0178(8) Uani 1 1 d . . .
C5 C 0.9751(3) 0.3023(2) 0.49495(12) 0.0192(8) Uani 1 1 d . . .
C6 C 0.9033(3) 0.3309(2) 0.52236(12) 0.0185(8) Uani 1 1 d . . .
C7 C 0.9328(3) 0.3857(2) 0.56029(12) 0.0218(8) Uani 1 1 d . . .
H7 H 1.0030 0.4026 0.5679 0.026 Uiso 1 1 calc R . .
C8 C 0.8618(3) 0.4140(3) 0.58580(12) 0.0232(9) Uani 1 1 d . . .
H8 H 0.8833 0.4489 0.6113 0.028 Uiso 1 1 calc R . .
C9 C 0.7567(3) 0.3916(2) 0.57446(12) 0.0219(8) Uani 1 1 d . . .
H9 H 0.7076 0.4130 0.5920 0.026 Uiso 1 1 calc R . .
C10 C 0.7250(3) 0.3397(2) 0.53876(12) 0.0215(8) Uani 1 1 d . . .
H10 H 0.6540 0.3252 0.5317 0.026 Uiso 1 1 calc R . .
C11 C 0.7963(3) 0.3063(2) 0.51157(12) 0.0180(8) Uani 1 1 d . . .
C12 C 0.7644(3) 0.2506(2) 0.47509(12) 0.0194(8) Uani 1 1 d . . .
C13 C 0.8363(3) 0.2243(2) 0.44760(12) 0.0193(8) Uani 1 1 d . . .
C14 C 0.8067(3) 0.1690(2) 0.40992(12) 0.0192(8) Uani 1 1 d . . .
H14 H 0.7371 0.1499 0.4035 0.023 Uiso 1 1 calc R . .
C15 C 0.8756(3) 0.1428(2) 0.38284(12) 0.0177(8) Uani 1 1 d . . .
C16 C 0.8493(3) 0.0834(2) 0.34467(12) 0.0172(8) Uani 1 1 d . . .
C17 C 0.9288(3) 0.0175(2) 0.33982(11) 0.0177(8) Uani 1 1 d . . .
C18 C 0.9049(3) -0.0679(2) 0.32891(12) 0.0196(8) Uani 1 1 d . . .
H18 H 0.8343 -0.0846 0.3230 0.023 Uiso 1 1 calc R . .
C19 C 0.9819(3) -0.1330(2) 0.32603(12) 0.0191(8) Uani 1 1 d . . .
C20 C 0.9560(3) -0.2203(2) 0.31446(11) 0.0186(8) Uani 1 1 d . . .
C21 C 1.0340(3) -0.2825(2) 0.31088(11) 0.0187(8) Uani 1 1 d . . .
C22 C 1.0104(3) -0.3705(2) 0.29664(12) 0.0212(8) Uani 1 1 d . . .
H22 H 0.9403 -0.3884 0.2903 0.025 Uiso 1 1 calc R . .
C23 C 1.0864(3) -0.4295(3) 0.29189(12) 0.0247(9) Uani 1 1 d . . .
H23 H 1.0688 -0.4884 0.2833 0.030 Uiso 1 1 calc R . .
C24 C 1.1922(3) -0.4036(3) 0.29979(13) 0.0247(9) Uani 1 1 d . . .
H24 H 1.2448 -0.4445 0.2956 0.030 Uiso 1 1 calc R . .
C25 C 1.2176(3) -0.3198(3) 0.31341(12) 0.0231(9) Uani 1 1 d . . .
H25 H 1.2883 -0.3033 0.3189 0.028 Uiso 1 1 calc R . .
C26 C 1.1410(3) -0.2566(2) 0.31966(11) 0.0183(8) Uani 1 1 d . . .
C27 C 1.1668(3) -0.1689(2) 0.33238(12) 0.0195(8) Uani 1 1 d . . .
C28 C 1.0886(3) -0.1070(2) 0.33536(11) 0.0175(8) Uani 1 1 d . . .
C29 C 1.1114(3) -0.0177(2) 0.34825(12) 0.0183(8) Uani 1 1 d . . .
H29 H 1.1815 -0.0006 0.3558 0.022 Uiso 1 1 calc R . .
C30 C 1.0359(3) 0.0438(2) 0.35015(11) 0.0182(8) Uani 1 1 d . . .
C31 C 1.0868(3) 0.3247(2) 0.50636(12) 0.0185(8) Uani 1 1 d . . .
C32 C 1.1499(3) 0.2794(3) 0.53939(13) 0.0255(9) Uani 1 1 d . . .
H32 H 1.1210 0.2354 0.5560 0.031 Uiso 1 1 calc R . .
C33 C 1.2544(3) 0.2976(3) 0.54845(14) 0.0282(9) Uani 1 1 d . . .
H33 H 1.2969 0.2659 0.5710 0.034 Uiso 1 1 calc R . .
C34 C 1.2967(3) 0.3622(3) 0.52435(14) 0.0252(9) Uani 1 1 d . A .
C35 C 1.2351(3) 0.4082(3) 0.49139(14) 0.0279(9) Uani 1 1 d . . .
H35 H 1.2642 0.4528 0.4751 0.034 Uiso 1 1 calc R . .
C36 C 1.1305(3) 0.3890(3) 0.48220(12) 0.0232(9) Uani 1 1 d . . .
H36 H 1.0883 0.4199 0.4592 0.028 Uiso 1 1 calc R . .
C37 C 1.4078(4) 0.3826(4) 0.53442(18) 0.0555(7) Uani 1 1 d DU . .
C38 C 0.6567(3) 0.2164(2) 0.46789(12) 0.0183(8) Uani 1 1 d . B .
C39 C 0.6285(3) 0.1528(3) 0.49677(13) 0.0248(9) Uani 1 1 d . . .
H39 H 0.6783 0.1316 0.5202 0.030 Uiso 1 1 calc R . .
C40 C 0.5291(3) 0.1202(3) 0.49191(14) 0.0281(9) Uani 1 1 d . B .
H40 H 0.5107 0.0772 0.5121 0.034 Uiso 1 1 calc R . .
C41 C 0.4562(3) 0.1500(3) 0.45764(13) 0.0254(9) Uani 1 1 d D . .
C42 C 0.4833(3) 0.2128(3) 0.42841(14) 0.0305(10) Uani 1 1 d . B .
H42 H 0.4336 0.2332 0.4048 0.037 Uiso 1 1 calc R . .
C43 C 0.5828(3) 0.2457(3) 0.43368(13) 0.0283(9) Uani 1 1 d . . .
H43 H 0.6009 0.2889 0.4136 0.034 Uiso 1 1 calc R B .
C45 C 1.2775(3) -0.1425(2) 0.34298(12) 0.0195(8) Uani 1 1 d . . .
C46 C 1.3403(3) -0.1796(3) 0.37913(13) 0.0248(9) Uani 1 1 d . . .
H46 H 1.3123 -0.2224 0.3968 0.030 Uiso 1 1 calc R . .
C47 C 1.4422(3) -0.1555(3) 0.38980(14) 0.0266(9) Uani 1 1 d . . .
H47 H 1.4841 -0.1824 0.4142 0.032 Uiso 1 1 calc R . .
C48 C 1.4831(3) -0.0927(3) 0.36502(13) 0.0243(9) Uani 1 1 d . . .
C49 C 1.4219(3) -0.0532(3) 0.32906(13) 0.0251(9) Uani 1 1 d . . .
H49 H 1.4500 -0.0089 0.3123 0.030 Uiso 1 1 calc R . .
C50 C 1.3200(3) -0.0788(3) 0.31802(13) 0.0231(9) Uani 1 1 d . . .
H50 H 1.2786 -0.0527 0.2932 0.028 Uiso 1 1 calc R . .
C51 C 1.5931(3) -0.0641(3) 0.37619(15) 0.0330(10) Uani 1 1 d . . .
C52 C 0.8445(3) -0.2451(2) 0.30439(12) 0.0205(8) Uani 1 1 d . . .
C53 C 0.7969(3) -0.2978(3) 0.33276(13) 0.0237(9) Uani 1 1 d . . .
H53 H 0.8370 -0.3222 0.3584 0.028 Uiso 1 1 calc R . .
C54 C 0.6924(3) -0.3155(3) 0.32435(13) 0.0258(9) Uani 1 1 d . . .
H54 H 0.6609 -0.3509 0.3443 0.031 Uiso 1 1 calc R . .
C55 C 0.6336(3) -0.2813(3) 0.28666(13) 0.0241(9) Uani 1 1 d . . .
C56 C 0.6807(3) -0.2293(3) 0.25746(13) 0.0260(9) Uani 1 1 d . . .
H56 H 0.6409 -0.2063 0.2314 0.031 Uiso 1 1 calc R . .
C57 C 0.7844(3) -0.2117(3) 0.26643(12) 0.0230(9) Uani 1 1 d . . .
H57 H 0.8158 -0.1761 0.2465 0.028 Uiso 1 1 calc R . .
C58 C 0.5209(3) -0.3000(3) 0.27563(15) 0.0322(10) Uani 1 1 d . . .
C59 C 1.1344(3) 0.1841(3) 0.35301(12) 0.0212(8) Uani 1 1 d . . .
C60 C 1.1512(3) 0.2753(3) 0.36511(13) 0.0243(9) Uani 1 1 d . . .
C61 C 1.2065(3) 0.1506(3) 0.32516(14) 0.0260(9) Uani 1 1 d . . .
C62 C 0.7604(3) 0.0894(2) 0.31546(12) 0.0194(8) Uani 1 1 d . . .
C63 C 0.6771(3) 0.1502(2) 0.31993(12) 0.0185(8) Uani 1 1 d . . .
C64 C 0.7416(3) 0.0389(3) 0.27510(13) 0.0220(8) Uani 1 1 d . . .
C1S C 0.0447(3) 0.8790(3) 0.18533(13) 0.0429(11) Uani 1 1 d DU . .
H1S H -0.0075 0.8309 0.1792 0.051 Uiso 1 1 calc R C 1
Cl1 Cl 0.1577(14) 0.832(2) 0.2109(4) 0.075(4) Uani 0.47(5) 1 d PDU D 1
Cl2 Cl 0.0017(15) 0.9499(7) 0.2226(5) 0.082(4) Uani 0.47(5) 1 d PDU D 1
Cl3 Cl 0.0529(12) 0.9326(10) 0.1349(3) 0.051(3) Uani 0.47(5) 1 d PDU D 1
Cl1A Cl 0.1727(6) 0.8541(6) 0.2105(3) 0.0597(17) Uani 0.53(5) 1 d PDU D 2
Cl2A Cl -0.0137(8) 0.9524(3) 0.2192(3) 0.037(2) Uani 0.53(5) 1 d PDU D 2
Cl3A Cl 0.0564(11) 0.9240(10) 0.1339(3) 0.062(3) Uani 0.53(5) 1 d PDU D 2
C2S C 0.1830(3) 0.5506(3) 0.63895(13) 0.0254(9) Uani 1 1 d . . .
H2S H 0.2036 0.5043 0.6619 0.031 Uiso 1 1 calc R . .
Cl4 Cl 0.19972(10) 0.50883(8) 0.58656(4) 0.0454(3) Uani 1 1 d . . .
Cl5 Cl 0.05363(8) 0.57858(8) 0.63985(4) 0.0364(3) Uani 1 1 d . . .
Cl6 Cl 0.26169(8) 0.64374(7) 0.65144(3) 0.0308(3) Uani 1 1 d . . .
C3S C -0.0004(17) 1.006(2) 0.4834(8) 0.138(2) Uani 0.25 1 d PDU E -1
H3S H -0.0071 1.0617 0.4655 0.165 Uiso 0.25 1 calc PR E -1
Cl7 Cl 0.0525(8) 1.0317(8) 0.5376(4) 0.138(2) Uani 0.25 1 d PDU E -1
Cl8 Cl 0.0798(15) 0.934(3) 0.4602(11) 0.096(4) Uani 0.25 1 d PDU E -1
Cl9 Cl -0.1221(8) 0.9600(13) 0.4823(5) 0.137(2) Uani 0.25 1 d PDU E -1
C3SA C 0.0082(16) 1.008(2) 0.4851(8) 0.138(2) Uani 0.25 1 d PDU F -2
H3SA H -0.0008 1.0612 0.4655 0.165 Uiso 0.25 1 calc PR F -2
Cl7A Cl 0.0500(16) 0.923(3) 0.4546(11) 0.096(4) Uani 0.25 1 d PDU F -2
Cl8A Cl 0.1037(10) 1.0331(11) 0.5303(4) 0.138(2) Uani 0.25 1 d PDU F -2
Cl9A Cl -0.1067(10) 0.9872(10) 0.5023(5) 0.138(2) Uani 0.25 1 d PDU F -2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F1 0.0206(12) 0.0721(18) 0.078(2) -0.0171(14) 0.0058(12) -0.0061(12)
F2 0.0200(13) 0.0699(18) 0.076(2) -0.0200(15) 0.0094(13) -0.0083(12)
F3 0.0193(12) 0.0723(18) 0.076(2) -0.0196(14) 0.0091(12) -0.0082(12)
F1A 0.0207(13) 0.0720(19) 0.076(2) -0.0189(15) 0.0062(13) -0.0063(13)
F2A 0.0202(12) 0.0713(18) 0.077(2) -0.0178(14) 0.0084(12) -0.0088(12)
F3A 0.0193(12) 0.0715(18) 0.078(2) -0.0196(14) 0.0073(12) -0.0062(12)
C44 0.0241(9) 0.0460(15) 0.0462(17) -0.0047(10) -0.0004(11) -0.0076(9)
F4 0.0234(10) 0.0465(15) 0.0462(18) -0.0050(11) -0.0006(12) -0.0066(10)
F5 0.0242(10) 0.0460(15) 0.0466(17) -0.0038(11) 0.0001(12) -0.0084(10)
F6 0.0248(10) 0.0461(15) 0.0464(17) -0.0054(11) -0.0014(11) -0.0079(10)
C44A 0.0241(9) 0.0460(15) 0.0461(17) -0.0047(10) -0.0004(11) -0.0075(9)
F4A 0.0234(10) 0.0466(15) 0.0462(18) -0.0049(11) -0.0007(12) -0.0067(10)
F5A 0.0242(10) 0.0462(15) 0.0461(17) -0.0041(11) 0.0007(11) -0.0083(10)
F6A 0.0249(10) 0.0461(15) 0.0468(17) -0.0053(10) -0.0010(11) -0.0082(10)
F7 0.0318(14) 0.0359(16) 0.071(2) -0.0120(13) 0.0043(13) -0.0115(12)
F8 0.0326(16) 0.072(2) 0.112(3) 0.053(2) -0.0274(17) -0.0164(15)
F9 0.0279(15) 0.080(2) 0.085(2) -0.0330(18) 0.0285(15) -0.0182(15)
F10 0.0252(14) 0.081(2) 0.0443(16) -0.0128(15) 0.0131(12) -0.0143(14)
F11 0.0223(14) 0.0423(18) 0.115(3) -0.0023(17) -0.0059(15) 0.0074(13)
F12 0.0284(13) 0.0442(16) 0.0344(14) -0.0085(11) -0.0031(11) -0.0115(11)
N1 0.033(2) 0.028(2) 0.045(2) -0.0055(17) 0.0170(17) -0.0043(16)
N2 0.045(2) 0.028(2) 0.049(2) 0.0031(17) 0.028(2) 0.0007(18)
N3 0.0221(18) 0.028(2) 0.0273(19) -0.0031(14) 0.0007(14) 0.0015(15)
N4 0.033(2) 0.030(2) 0.026(2) -0.0061(16) -0.0024(15) 0.0067(16)
C1 0.0158(19) 0.020(2) 0.0197(19) -0.0016(15) 0.0003(15) 0.0008(15)
C2 0.0178(19) 0.0151(19) 0.021(2) 0.0019(15) 0.0019(15) -0.0001(15)
C3 0.0168(19) 0.019(2) 0.021(2) 0.0028(15) 0.0014(15) -0.0025(15)
C4 0.0185(19) 0.0139(19) 0.021(2) 0.0027(14) 0.0024(15) 0.0015(15)
C5 0.019(2) 0.017(2) 0.021(2) 0.0010(15) 0.0016(15) -0.0012(15)
C6 0.0213(19) 0.018(2) 0.0168(19) 0.0024(15) 0.0029(15) 0.0004(15)
C7 0.021(2) 0.022(2) 0.022(2) -0.0010(16) 0.0034(16) -0.0028(16)
C8 0.028(2) 0.023(2) 0.018(2) -0.0049(16) 0.0022(16) -0.0066(17)
C9 0.028(2) 0.020(2) 0.020(2) -0.0011(16) 0.0081(16) -0.0012(16)
C10 0.0188(19) 0.023(2) 0.024(2) 0.0016(16) 0.0052(16) -0.0009(16)
C11 0.0195(19) 0.0150(19) 0.0192(19) 0.0011(14) 0.0012(15) -0.0004(15)
C12 0.0192(19) 0.020(2) 0.019(2) 0.0008(15) 0.0038(15) 0.0004(16)
C13 0.0202(19) 0.018(2) 0.0197(19) -0.0016(15) 0.0034(15) 0.0012(15)
C14 0.0153(18) 0.019(2) 0.022(2) 0.0025(15) -0.0009(15) -0.0013(15)
C15 0.0179(19) 0.0149(19) 0.0195(19) -0.0011(15) 0.0000(15) 0.0010(15)
C16 0.0179(19) 0.0164(19) 0.0186(19) 0.0024(15) 0.0064(15) -0.0038(15)
C17 0.0202(19) 0.020(2) 0.0131(18) -0.0024(14) 0.0043(15) -0.0023(15)
C18 0.0163(19) 0.027(2) 0.0154(19) -0.0026(15) 0.0017(15) -0.0014(16)
C19 0.0210(19) 0.021(2) 0.0157(18) -0.0039(15) 0.0053(15) 0.0000(16)
C20 0.0195(19) 0.021(2) 0.0150(18) 0.0001(15) 0.0020(15) 0.0008(16)
C21 0.023(2) 0.020(2) 0.0140(18) 0.0007(15) 0.0040(15) -0.0003(16)
C22 0.021(2) 0.021(2) 0.021(2) 0.0018(16) 0.0022(16) -0.0024(16)
C23 0.034(2) 0.019(2) 0.021(2) -0.0028(16) 0.0027(17) -0.0017(17)
C24 0.028(2) 0.024(2) 0.023(2) -0.0016(16) 0.0054(17) 0.0043(17)
C25 0.021(2) 0.028(2) 0.020(2) 0.0017(16) 0.0042(16) 0.0026(17)
C26 0.022(2) 0.019(2) 0.0133(18) 0.0011(14) 0.0026(15) 0.0028(16)
C27 0.0196(19) 0.021(2) 0.0184(19) -0.0020(15) 0.0048(15) -0.0011(16)
C28 0.0179(19) 0.021(2) 0.0140(18) -0.0023(15) 0.0026(14) -0.0011(15)
C29 0.0138(18) 0.021(2) 0.0204(19) -0.0022(15) 0.0038(15) -0.0020(15)
C30 0.0186(19) 0.021(2) 0.0149(18) -0.0013(15) 0.0022(15) -0.0015(15)
C31 0.022(2) 0.0168(19) 0.0163(19) -0.0060(15) 0.0021(15) 0.0001(15)
C32 0.028(2) 0.022(2) 0.026(2) 0.0002(16) 0.0026(17) -0.0036(17)
C33 0.026(2) 0.025(2) 0.031(2) -0.0014(17) -0.0040(18) 0.0036(17)
C34 0.020(2) 0.021(2) 0.035(2) -0.0075(17) 0.0027(17) 0.0020(16)
C35 0.023(2) 0.029(2) 0.032(2) -0.0013(18) 0.0057(18) -0.0074(18)
C36 0.024(2) 0.021(2) 0.023(2) 0.0011(16) -0.0018(16) 0.0000(16)
C37 0.0197(11) 0.0708(18) 0.0761(19) -0.0189(13) 0.0076(11) -0.0072(11)
C38 0.0172(19) 0.020(2) 0.0186(19) -0.0062(15) 0.0044(15) 0.0002(15)
C39 0.022(2) 0.027(2) 0.024(2) 0.0006(17) -0.0010(16) -0.0021(17)
C40 0.028(2) 0.026(2) 0.031(2) -0.0030(17) 0.0072(18) -0.0044(18)
C41 0.019(2) 0.029(2) 0.029(2) -0.0071(17) 0.0046(17) -0.0005(17)
C42 0.019(2) 0.038(3) 0.033(2) 0.0055(19) -0.0013(18) 0.0003(18)
C43 0.028(2) 0.036(2) 0.022(2) 0.0019(17) 0.0056(17) 0.0002(19)
C45 0.0185(19) 0.018(2) 0.023(2) -0.0041(15) 0.0068(15) 0.0007(15)
C46 0.026(2) 0.024(2) 0.026(2) 0.0020(17) 0.0070(17) -0.0023(17)
C47 0.024(2) 0.023(2) 0.032(2) 0.0069(17) 0.0002(17) 0.0030(17)
C48 0.021(2) 0.020(2) 0.032(2) -0.0016(17) 0.0080(17) 0.0016(16)
C49 0.020(2) 0.026(2) 0.030(2) 0.0018(17) 0.0082(17) -0.0001(17)
C50 0.024(2) 0.023(2) 0.023(2) -0.0004(16) 0.0047(16) -0.0011(17)
C51 0.024(2) 0.030(3) 0.045(3) 0.002(2) 0.005(2) -0.0030(18)
C52 0.0175(19) 0.018(2) 0.025(2) -0.0088(16) 0.0021(16) 0.0031(15)
C53 0.026(2) 0.022(2) 0.024(2) -0.0020(16) 0.0027(17) -0.0003(17)
C54 0.025(2) 0.026(2) 0.027(2) -0.0037(17) 0.0061(17) -0.0048(17)
C55 0.020(2) 0.022(2) 0.031(2) -0.0111(17) 0.0056(17) -0.0017(16)
C56 0.023(2) 0.027(2) 0.026(2) -0.0046(17) -0.0032(17) 0.0022(17)
C57 0.025(2) 0.024(2) 0.021(2) -0.0036(16) 0.0062(16) -0.0004(17)
C58 0.023(2) 0.032(3) 0.041(3) -0.005(2) 0.0022(19) -0.0006(19)
C59 0.0187(19) 0.024(2) 0.021(2) -0.0022(16) 0.0028(15) 0.0004(16)
C60 0.020(2) 0.026(2) 0.028(2) -0.0005(17) 0.0099(16) -0.0027(17)
C61 0.028(2) 0.018(2) 0.034(2) 0.0030(17) 0.0093(19) -0.0008(17)
C62 0.0208(19) 0.018(2) 0.019(2) -0.0031(15) 0.0041(16) -0.0007(16)
C63 0.019(2) 0.019(2) 0.0165(19) -0.0038(15) -0.0017(15) -0.0046(16)
C64 0.020(2) 0.020(2) 0.025(2) 0.0017(17) 0.0002(16) 0.0013(16)
C1S 0.055(3) 0.038(3) 0.039(3) -0.010(2) 0.016(2) -0.016(2)
Cl1 0.090(5) 0.082(8) 0.057(4) 0.031(4) 0.028(3) 0.057(5)
Cl2 0.086(6) 0.111(8) 0.051(4) 0.000(3) 0.016(4) 0.017(4)
Cl3 0.081(6) 0.047(4) 0.024(4) 0.014(4) 0.008(4) -0.010(3)
Cl1A 0.097(3) 0.039(3) 0.048(3) -0.001(3) 0.027(2) 0.002(4)
Cl2A 0.052(3) 0.025(3) 0.036(3) -0.0106(16) 0.0191(18) -0.0003(16)
Cl3A 0.070(5) 0.081(6) 0.037(4) -0.018(3) 0.016(3) -0.030(4)
C2S 0.029(2) 0.022(2) 0.026(2) -0.0035(16) 0.0048(17) -0.0010(17)
Cl4 0.0550(7) 0.0459(7) 0.0385(7) -0.0214(5) 0.0169(6) -0.0112(6)
Cl5 0.0273(6) 0.0413(7) 0.0413(6) -0.0015(5) 0.0071(5) -0.0022(5)
Cl6 0.0346(6) 0.0293(6) 0.0281(5) -0.0045(4) 0.0030(4) -0.0105(4)
C3S 0.086(4) 0.122(4) 0.200(7) 0.045(5) 0.004(5) -0.028(4)
Cl7 0.088(4) 0.122(4) 0.199(7) 0.045(4) 0.004(5) -0.028(4)
Cl8 0.087(11) 0.128(9) 0.071(7) 0.040(4) 0.008(9) -0.002(11)
Cl9 0.086(4) 0.122(5) 0.199(7) 0.045(5) 0.004(5) -0.028(4)
C3SA 0.087(4) 0.122(4) 0.200(7) 0.045(5) 0.004(5) -0.028(4)
Cl7A 0.088(11) 0.128(9) 0.071(7) 0.040(4) 0.008(9) -0.003(11)
Cl8A 0.087(4) 0.122(4) 0.199(7) 0.044(5) 0.004(5) -0.028(4)
Cl9A 0.086(3) 0.122(4) 0.200(7) 0.045(5) 0.004(5) -0.028(4)

_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
F1 C37 1.283(7) . ?
F2 C37 1.389(7) . ?
F3 C37 1.384(7) . ?
F1A C37 1.459(8) . ?
F2A C37 1.256(8) . ?
F3A C37 1.337(7) . ?
C44 F5 1.337(11) . ?
C44 F4 1.353(11) . ?
C44 F6 1.363(11) . ?
C44 C41 1.486(11) . ?
C44A F6A 1.341(10) . ?
C44A F4A 1.342(10) . ?
C44A F5A 1.372(10) . ?
C44A C41 1.485(10) . ?
F7 C51 1.320(5) . ?
F8 C51 1.323(5) . ?
F9 C51 1.330(5) . ?
F10 C58 1.333(5) . ?
F11 C58 1.341(5) . ?
F12 C58 1.344(5) . ?
N1 C60 1.145(5) . ?
N2 C61 1.143(5) . ?
N3 C63 1.148(5) . ?
N4 C64 1.143(5) . ?
C1 C59 1.360(5) . ?
C1 C30 1.471(5) . ?
C1 C2 1.477(5) . ?
C2 C3 1.365(5) . ?
C2 C15 1.443(5) . ?
C3 C4 1.421(5) . ?
C4 C5 1.401(5) . ?
C4 C13 1.431(5) . ?
C5 C6 1.413(5) . ?
C5 C31 1.493(5) . ?
C6 C7 1.430(5) . ?
C6 C11 1.441(5) . ?
C7 C8 1.364(5) . ?
C8 C9 1.412(5) . ?
C9 C10 1.358(5) . ?
C10 C11 1.427(5) . ?
C11 C12 1.411(5) . ?
C12 C13 1.405(5) . ?
C12 C38 1.489(5) . ?
C13 C14 1.429(5) . ?
C14 C15 1.366(5) . ?
C15 C16 1.472(5) . ?
C16 C62 1.361(5) . ?
C16 C17 1.467(5) . ?
C17 C18 1.364(5) . ?
C17 C30 1.449(5) . ?
C18 C19 1.424(5) . ?
C19 C20 1.400(5) . ?
C19 C28 1.440(5) . ?
C20 C21 1.408(5) . ?
C20 C52 1.495(5) . ?
C21 C22 1.425(5) . ?
C21 C26 1.442(5) . ?
C22 C23 1.363(5) . ?
C23 C24 1.427(6) . ?
C24 C25 1.364(5) . ?
C25 C26 1.422(5) . ?
C26 C27 1.414(5) . ?
C27 C28 1.402(5) . ?
C27 C45 1.493(5) . ?
C28 C29 1.431(5) . ?
C29 C30 1.366(5) . ?
C31 C32 1.388(5) . ?
C31 C36 1.394(5) . ?
C32 C33 1.384(5) . ?
C33 C34 1.389(6) . ?
C34 C35 1.383(6) . ?
C34 C37 1.476(6) . ?
C35 C36 1.389(5) . ?
C38 C43 1.388(5) . ?
C38 C39 1.391(5) . ?
C39 C40 1.381(5) . ?
C40 C41 1.384(6) . ?
C41 C42 1.385(6) . ?
C42 C43 1.383(6) . ?
C45 C46 1.394(5) . ?
C45 C50 1.396(5) . ?
C46 C47 1.376(5) . ?
C47 C48 1.373(5) . ?
C48 C49 1.396(6) . ?
C48 C51 1.495(6) . ?
C49 C50 1.384(5) . ?
C52 C53 1.391(5) . ?
C52 C57 1.396(5) . ?
C53 C54 1.381(5) . ?
C54 C55 1.386(6) . ?
C55 C56 1.397(6) . ?
C55 C58 1.494(5) . ?
C56 C57 1.372(5) . ?
C59 C60 1.442(6) . ?
C59 C61 1.449(5) . ?
C62 C64 1.439(5) . ?
C62 C63 1.450(5) . ?
C1S Cl2 1.718(8) . ?
C1S Cl1 1.724(8) . ?
C1S Cl3A 1.737(8) . ?
C1S Cl3 1.754(7) . ?
C1S Cl2A 1.768(6) . ?
C1S Cl1A 1.779(8) . ?
C2S Cl5 1.750(4) . ?
C2S Cl4 1.759(4) . ?
C2S Cl6 1.759(4) . ?
C3S Cl9 1.74(2) . ?
C3S Cl7 1.74(2) . ?
C3S Cl8 1.74(2) . ?
C3SA Cl9A 1.693(19) . ?
C3SA Cl7A 1.72(2) . ?
C3SA Cl8A 1.76(2) . ?

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
F5 C44 F4 108.0(9) . . ?
F5 C44 F6 106.5(8) . . ?
F4 C44 F6 105.5(8) . . ?
F5 C44 C41 112.9(8) . . ?
F4 C44 C41 110.8(9) . . ?
F6 C44 C41 112.7(8) . . ?
F6A C44A F4A 106.0(8) . . ?
F6A C44A F5A 105.8(8) . . ?
F4A C44A F5A 104.9(8) . . ?
F6A C44A C41 112.7(8) . . ?
F4A C44A C41 114.1(9) . . ?
F5A C44A C41 112.5(7) . . ?
C59 C1 C30 122.8(3) . . ?
C59 C1 C2 122.8(3) . . ?
C30 C1 C2 114.4(3) . . ?
C3 C2 C15 119.7(3) . . ?
C3 C2 C1 122.2(3) . . ?
C15 C2 C1 117.9(3) . . ?
C2 C3 C4 122.0(3) . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 C13 120.3(3) . . ?
C3 C4 C13 118.6(3) . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 C31 119.6(3) . . ?
C6 C5 C31 120.4(3) . . ?
C5 C6 C7 122.0(3) . . ?
C5 C6 C11 119.6(3) . . ?
C7 C6 C11 118.4(3) . . ?
C8 C7 C6 121.1(4) . . ?
C7 C8 C9 120.4(3) . . ?
C10 C9 C8 120.6(4) . . ?
C9 C10 C11 121.4(4) . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 C6 120.2(3) . . ?
C10 C11 C6 118.1(3) . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 C38 121.0(3) . . ?
C11 C12 C38 119.4(3) . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 C4 120.4(3) . . ?
C14 C13 C4 118.3(3) . . ?
C15 C14 C13 122.0(3) . . ?
C14 C15 C2 119.3(3) . . ?
C14 C15 C16 123.7(3) . . ?
C2 C15 C16 116.9(3) . . ?
C62 C16 C17 122.1(3) . . ?
C62 C16 C15 123.8(3) . . ?
C17 C16 C15 114.1(3) . . ?
C18 C17 C30 119.7(3) . . ?
C18 C17 C16 122.2(3) . . ?
C30 C17 C16 118.0(3) . . ?
C17 C18 C19 122.4(3) . . ?
C20 C19 C18 121.6(3) . . ?
C20 C19 C28 120.2(3) . . ?
C18 C19 C28 118.2(3) . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 C52 118.9(3) . . ?
C21 C20 C52 120.8(3) . . ?
C20 C21 C22 121.7(3) . . ?
C20 C21 C26 119.9(3) . . ?
C22 C21 C26 118.4(3) . . ?
C23 C22 C21 121.3(4) . . ?
C22 C23 C24 120.4(4) . . ?
C25 C24 C23 119.8(4) . . ?
C24 C25 C26 121.7(4) . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 C21 119.7(3) . . ?
C25 C26 C21 118.4(3) . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 C45 120.1(3) . . ?
C26 C27 C45 119.9(3) . . ?
C27 C28 C29 121.9(3) . . ?
C27 C28 C19 120.0(3) . . ?
C29 C28 C19 118.1(3) . . ?
C30 C29 C28 122.4(3) . . ?
C29 C30 C17 119.1(3) . . ?
C29 C30 C1 124.1(3) . . ?
C17 C30 C1 116.8(3) . . ?
C32 C31 C36 118.8(3) . . ?
C32 C31 C5 121.1(3) . . ?
C36 C31 C5 120.0(3) . . ?
C33 C32 C31 120.9(4) . . ?
C32 C33 C34 119.6(4) . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 C37 119.9(4) . . ?
C33 C34 C37 119.7(4) . . ?
C34 C35 C36 119.6(4) . . ?
C35 C36 C31 120.6(4) . . ?
F2A C37 F1 114.9(6) . . ?
F2A C37 F3A 118.4(5) . . ?
F1 C37 F3A 60.9(4) . . ?
F2A C37 F3 74.3(5) . . ?
F1 C37 F3 107.8(5) . . ?
F3A C37 F3 54.8(4) . . ?
F2A C37 F2 25.8(4) . . ?
F1 C37 F2 104.7(5) . . ?
F3A C37 F2 136.4(5) . . ?
F3 C37 F2 100.0(5) . . ?
F2A C37 F1A 100.5(5) . . ?
F1 C37 F1A 33.2(3) . . ?
F3A C37 F1A 94.1(5) . . ?
F3 C37 F1A 135.1(5) . . ?
F2 C37 F1A 80.6(5) . . ?
F2A C37 C34 118.7(5) . . ?
F1 C37 C34 119.3(5) . . ?
F3A C37 C34 111.7(5) . . ?
F3 C37 C34 112.2(4) . . ?
F2 C37 C34 110.9(4) . . ?
F1A C37 C34 109.1(4) . . ?
C43 C38 C39 118.5(3) . . ?
C43 C38 C12 122.7(3) . . ?
C39 C38 C12 118.8(3) . . ?
C40 C39 C38 120.9(4) . . ?
C39 C40 C41 120.0(4) . . ?
C40 C41 C42 119.8(4) . . ?
C40 C41 C44A 119.0(5) . . ?
C42 C41 C44A 121.2(5) . . ?
C40 C41 C44 122.2(6) . . ?
C42 C41 C44 118.1(6) . . ?
C44A C41 C44 3.6(8) . . ?
C43 C42 C41 119.9(4) . . ?
C42 C43 C38 120.9(4) . . ?
C46 C45 C50 118.3(3) . . ?
C46 C45 C27 120.4(3) . . ?
C50 C45 C27 121.3(3) . . ?
C47 C46 C45 121.4(4) . . ?
C48 C47 C46 119.8(4) . . ?
C47 C48 C49 120.3(4) . . ?
C47 C48 C51 121.1(4) . . ?
C49 C48 C51 118.6(4) . . ?
C50 C49 C48 119.6(4) . . ?
C49 C50 C45 120.6(4) . . ?
F7 C51 F8 106.3(4) . . ?
F7 C51 F9 105.0(3) . . ?
F8 C51 F9 106.4(4) . . ?
F7 C51 C48 113.5(3) . . ?
F8 C51 C48 112.9(4) . . ?
F9 C51 C48 112.1(4) . . ?
C53 C52 C57 118.3(3) . . ?
C53 C52 C20 122.0(3) . . ?
C57 C52 C20 119.7(3) . . ?
C54 C53 C52 121.2(4) . . ?
C53 C54 C55 119.8(4) . . ?
C54 C55 C56 119.7(4) . . ?
C54 C55 C58 121.8(4) . . ?
C56 C55 C58 118.5(4) . . ?
C57 C56 C55 119.9(4) . . ?
C56 C57 C52 121.1(4) . . ?
F10 C58 F11 107.0(4) . . ?
F10 C58 F12 106.7(3) . . ?
F11 C58 F12 105.8(3) . . ?
F10 C58 C55 113.0(4) . . ?
F11 C58 C55 112.3(4) . . ?
F12 C58 C55 111.6(3) . . ?
C1 C59 C60 123.4(3) . . ?
C1 C59 C61 123.1(3) . . ?
C60 C59 C61 113.5(3) . . ?
N1 C60 C59 176.7(4) . . ?
N2 C61 C59 177.3(4) . . ?
C16 C62 C64 123.2(3) . . ?
C16 C62 C63 124.3(3) . . ?
C64 C62 C63 112.4(3) . . ?
N3 C63 C62 176.5(4) . . ?
N4 C64 C62 175.9(4) . . ?
Cl2 C1S Cl1 107.6(7) . . ?
Cl2 C1S Cl3A 115.5(7) . . ?
Cl1 C1S Cl3A 112.9(10) . . ?
Cl2 C1S Cl3 110.8(7) . . ?
Cl1 C1S Cl3 115.5(10) . . ?
Cl3A C1S Cl3 4.7(11) . . ?
Cl2 C1S Cl2A 6.9(8) . . ?
Cl1 C1S Cl2A 114.4(6) . . ?
Cl3A C1S Cl2A 112.4(6) . . ?
Cl3 C1S Cl2A 107.7(6) . . ?
Cl2 C1S Cl1A 103.1(8) . . ?
Cl1 C1S Cl1A 12.7(10) . . ?
Cl3A C1S Cl1A 105.8(7) . . ?
Cl3 C1S Cl1A 107.6(7) . . ?
Cl2A C1S Cl1A 110.0(5) . . ?
Cl5 C2S Cl4 110.5(2) . . ?
Cl5 C2S Cl6 109.8(2) . . ?
Cl4 C2S Cl6 109.9(2) . . ?
Cl9 C3S Cl7 110.3(13) . . ?
Cl9 C3S Cl8 110.0(13) . . ?
Cl7 C3S Cl8 110.2(13) . . ?
Cl9A C3SA Cl7A 113.0(13) . . ?
Cl9A C3SA Cl8A 111.1(13) . . ?
Cl7A C3SA Cl8A 109.7(13) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.090


_database_code_depnum_ccdc_archive 'CCDC 934854'