# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003

data_global
_publ_contact_author_email       CHRINGO@UST.HK
_publ_contact_author_name        'Dr Tat Shing Lai'
_journal_name_full               Chem.Commun.
_journal_coden_Cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
T.S.Lai
C.K.Chang
K.S.S.Lee
H.-Y.Liu
I.D.William
L.-L.Yeung

data_hai8
_database_code_CSD               196833

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H70 Cl4 F4 N4'
_chemical_formula_weight         1521.38

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                   11.0987(10)
_cell_length_b                   24.357(2)
_cell_length_c                   14.4675(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.770(2)
_cell_angle_gamma                90.00
_cell_volume                     3865.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3871
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.25

_exptl_crystal_description       block
_exptl_crystal_colour            'dark colour'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1580
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.9187
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_process_details   ?

_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            21372
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         26.37
_reflns_number_total             7867
_reflns_number_gt                5261
_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^)+(0.0773P)^2^+2.1099P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7867
_refine_ls_number_parameters     518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1659
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
C1 C 1.1573(2) 0.40295(10) 0.13540(17) 0.0220(5) Uani 1 1 d . . .
H1B H 1.2000 0.3762 0.1729 0.026 Uiso 1 1 calc R . .
C2 C 1.0573(2) 0.38471(10) 0.07335(17) 0.0225(5) Uani 1 1 d . . .
C3 C 1.0153(2) 0.32885(10) 0.06493(17) 0.0221(5) Uani 1 1 d . . .
C4 C 0.9098(2) 0.32832(10) 0.00249(16) 0.0199(5) Uani 1 1 d . . .
C5 C 0.8877(2) 0.38393(10) -0.03075(16) 0.0203(5) Uani 1 1 d . . .
C6 C 0.7936(2) 0.40220(10) -0.09814(16) 0.0210(5) Uani 1 1 d . . .
H6A H 0.7367 0.3761 -0.1232 0.025 Uiso 1 1 calc R . .
C7 C 0.7757(2) 0.45523(10) -0.13198(16) 0.0194(5) Uani 1 1 d . . .
C8 C 0.6832(2) 0.47238(10) -0.20883(16) 0.0202(5) Uani 1 1 d . . .
C9 C 0.6984(2) 0.52742(10) -0.21909(16) 0.0205(5) Uani 1 1 d . . .
C10 C 0.7989(2) 0.54383(10) -0.14832(16) 0.0211(5) Uani 1 1 d . . .
C11 C 1.0788(2) 0.28156(10) 0.11620(19) 0.0283(6) Uani 1 1 d . . .
H11A H 1.0336 0.2485 0.0994 0.042 Uiso 1 1 calc R . .
H11B H 1.0846 0.2876 0.1823 0.042 Uiso 1 1 calc R . .
H11C H 1.1592 0.2781 0.1000 0.042 Uiso 1 1 calc R . .
C12 C 0.5937(2) 0.43559(10) -0.26630(18) 0.0271(6) Uani 1 1 d . . .
H12A H 0.5429 0.4569 -0.3126 0.041 Uiso 1 1 calc R . .
H12B H 0.5440 0.4177 -0.2266 0.041 Uiso 1 1 calc R . .
H12C H 0.6367 0.4085 -0.2967 0.041 Uiso 1 1 calc R . .
C21 C 0.8302(2) 0.28004(10) -0.02174(17) 0.0211(5) Uani 1 1 d . . .
C22 C 0.7798(2) 0.25227(10) 0.04880(18) 0.0248(6) Uani 1 1 d . . .
C23 C 0.7076(2) 0.20611(11) 0.0261(2) 0.0303(6) Uani 1 1 d . . .
H23A H 0.6745 0.1875 0.0724 0.036 Uiso 1 1 calc R . .
C24 C 0.6855(2) 0.18827(10) -0.0643(2) 0.0289(6) Uani 1 1 d . . .
C25 C 0.7329(2) 0.21392(10) -0.13449(19) 0.0282(6) Uani 1 1 d . . .
H25A H 0.7159 0.2008 -0.1955 0.034 Uiso 1 1 calc R . .
C26 C 0.8071(2) 0.25998(10) -0.11409(17) 0.0225(5) Uani 1 1 d . . .
C31 C 0.8014(2) 0.26990(11) 0.14870(19) 0.0300(6) Uani 1 1 d . . .
C32 C 0.7845(3) 0.32388(12) 0.17581(19) 0.0338(6) Uani 1 1 d . . .
H32A H 0.7588 0.3504 0.1308 0.041 Uiso 1 1 calc R . .
C33 C 0.8057(3) 0.33830(15) 0.2696(2) 0.0454(8) Uani 1 1 d . . .
H33A H 0.7951 0.3746 0.2867 0.054 Uiso 1 1 calc R . .
C34 C 0.8424(3) 0.29977(16) 0.3377(2) 0.0505(9) Uani 1 1 d . . .
H34A H 0.8569 0.3098 0.4004 0.061 Uiso 1 1 calc R . .
C35 C 0.8575(3) 0.24593(17) 0.3115(2) 0.0570(10) Uani 1 1 d . . .
H35A H 0.8807 0.2194 0.3571 0.068 Uiso 1 1 calc R . .
C36 C 0.8384(3) 0.23119(13) 0.2180(2) 0.0435(8) Uani 1 1 d . . .
H36A H 0.8503 0.1950 0.2013 0.052 Uiso 1 1 calc R . .
C41 C 0.8626(2) 0.28574(10) -0.19029(18) 0.0262(6) Uani 1 1 d . . .
C42 C 0.7891(3) 0.30429(11) -0.27074(19) 0.0307(6) Uani 1 1 d . . .
H42A H 0.7050 0.3002 -0.2763 0.037 Uiso 1 1 calc R . .
C43 C 0.8386(3) 0.32870(12) -0.3427(2) 0.0379(7) Uani 1 1 d . . .
H43A H 0.7883 0.3406 -0.3963 0.045 Uiso 1 1 calc R . .
C44 C 0.9625(3) 0.33508(14) -0.3341(2) 0.0495(9) Uani 1 1 d . . .
H44A H 0.9963 0.3520 -0.3817 0.059 Uiso 1 1 calc R . .
C45 C 1.0382(3) 0.31644(14) -0.2549(2) 0.0458(8) Uani 1 1 d . . .
H45A H 1.1223 0.3203 -0.2502 0.055 Uiso 1 1 calc R . .
C46 C 0.9883(3) 0.29229(11) -0.1835(2) 0.0330(6) Uani 1 1 d . . .
H46A H 1.0390 0.2802 -0.1302 0.040 Uiso 1 1 calc R . .
C51 C 0.6320(2) 0.56407(10) -0.29190(17) 0.0210(5) Uani 1 1 d . . .
C52 C 0.6476(2) 0.55830(10) -0.38596(17) 0.0250(6) Uani 1 1 d . . .
C53 C 0.5840(3) 0.59313(11) -0.45372(18) 0.0306(6) Uani 1 1 d . . .
H53A H 0.5929 0.5895 -0.5163 0.037 Uiso 1 1 calc R . .
C54 C 0.5090(3) 0.63224(11) -0.42675(19) 0.0318(7) Uani 1 1 d . . .
C55 C 0.4926(2) 0.63989(11) -0.33646(19) 0.0289(6) Uani 1 1 d . . .
H55A H 0.4414 0.6675 -0.3210 0.035 Uiso 1 1 calc R . .
C56 C 0.5540(2) 0.60555(10) -0.26701(17) 0.0236(5) Uani 1 1 d . . .
C61 C 0.7295(3) 0.51671(11) -0.41977(18) 0.0287(6) Uani 1 1 d . . .
C62 C 0.8498(3) 0.50922(11) -0.3771(2) 0.0324(6) Uani 1 1 d . . .
H62A H 0.8796 0.5288 -0.3233 0.039 Uiso 1 1 calc R . .
C63 C 0.9251(3) 0.47288(12) -0.4145(2) 0.0424(8) Uani 1 1 d . . .
H63A H 1.0056 0.4685 -0.3862 0.051 Uiso 1 1 calc R . .
C64 C 0.8808(3) 0.44286(13) -0.4941(2) 0.0494(9) Uani 1 1 d . . .
H64A H 0.9316 0.4184 -0.5191 0.059 Uiso 1 1 calc R . .
C65 C 0.7638(3) 0.44921(13) -0.5350(2) 0.0455(8) Uani 1 1 d . . .
H65A H 0.7343 0.4287 -0.5879 0.055 Uiso 1 1 calc R . .
C66 C 0.6875(3) 0.48588(13) -0.4993(2) 0.0403(7) Uani 1 1 d . . .
H66A H 0.6074 0.4900 -0.5287 0.048 Uiso 1 1 calc R . .
C71 C 0.5319(2) 0.61508(11) -0.16975(18) 0.0261(6) Uani 1 1 d . . .
C72 C 0.5451(2) 0.66809(11) -0.13271(19) 0.0306(6) Uani 1 1 d . . .
H72A H 0.5706 0.6963 -0.1684 0.037 Uiso 1 1 calc R . .
C73 C 0.5208(3) 0.67899(13) -0.0440(2) 0.0368(7) Uani 1 1 d . . .
H73A H 0.5302 0.7144 -0.0201 0.044 Uiso 1 1 calc R . .
C74 C 0.4825(3) 0.63720(14) 0.0095(2) 0.0427(8) Uani 1 1 d . . .
H74A H 0.4664 0.6445 0.0695 0.051 Uiso 1 1 calc R . .
C75 C 0.4684(3) 0.58454(13) -0.0266(2) 0.0411(7) Uani 1 1 d . . .
H75A H 0.4422 0.5565 0.0091 0.049 Uiso 1 1 calc R . .
C76 C 0.4929(3) 0.57358(11) -0.1154(2) 0.0327(6) Uani 1 1 d . . .
H76A H 0.4833 0.5381 -0.1391 0.039 Uiso 1 1 calc R . .
N1 N 0.97962(19) 0.41620(9) 0.01340(15) 0.0220(5) Uani 1 1 d . . .
N2 N 0.84459(18) 0.49942(8) -0.09745(14) 0.0208(4) Uani 1 1 d . . .
F1 F 0.61510(15) 0.14303(6) -0.08520(12) 0.0408(4) Uani 1 1 d . . .
F2 F 0.44671(17) 0.66540(7) -0.49390(12) 0.0469(5) Uani 1 1 d . . .
C1S C 0.8393(5) 0.5390(3) 0.1529(3) 0.1009(19) Uani 1 1 d . . .
H1SA H 0.9155 0.5582 0.1664 0.121 Uiso 1 1 d R . .
H1SB H 0.8143 0.5392 0.0864 0.121 Uiso 0.65 1 d PR . .
H1SC H 0.8602 0.5115 0.1106 0.121 Uiso 0.35 1 d PR . .
Cl1 Cl 0.72222(16) 0.57551(7) 0.21057(18) 0.0974(7) Uani 0.65 1 d P . .
Cl1A Cl 0.7384(4) 0.5748(2) 0.0995(3) 0.1309(19) Uani 0.35 1 d P . .
Cl2 Cl 0.85751(15) 0.47624(7) 0.18957(14) 0.0749(5) Uani 0.65 1 d P . .
Cl2A Cl 0.8077(5) 0.5053(3) 0.2540(4) 0.161(3) Uani 0.35 1 d P . .
H1 H 0.980(3) 0.4468(16) 0.005(3) 0.061(12) Uiso 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
C1 0.0245(13) 0.0179(12) 0.0219(13) 0.0005(10) -0.0024(10) 0.0018(10)
C2 0.0246(13) 0.0199(12) 0.0221(13) -0.0018(10) 0.0005(10) 0.0013(10)
C3 0.0244(13) 0.0173(12) 0.0236(13) -0.0022(10) 0.0004(10) 0.0001(10)
C4 0.0225(12) 0.0183(12) 0.0181(12) -0.0020(10) 0.0009(10) 0.0018(10)
C5 0.0223(12) 0.0203(12) 0.0178(12) -0.0045(10) 0.0013(10) -0.0003(10)
C6 0.0231(12) 0.0189(12) 0.0206(12) -0.0026(10) 0.0021(10) -0.0034(10)
C7 0.0206(12) 0.0213(12) 0.0159(12) -0.0019(10) 0.0018(10) -0.0016(10)
C8 0.0188(12) 0.0224(13) 0.0189(12) -0.0009(10) 0.0010(10) 0.0000(10)
C9 0.0196(12) 0.0221(13) 0.0197(12) -0.0030(10) 0.0028(10) -0.0019(10)
C10 0.0213(12) 0.0228(13) 0.0178(12) -0.0009(10) -0.0009(10) 0.0011(10)
C11 0.0289(14) 0.0193(13) 0.0328(15) -0.0004(11) -0.0080(11) -0.0002(11)
C12 0.0278(14) 0.0221(13) 0.0282(14) -0.0002(11) -0.0061(11) -0.0052(11)
C21 0.0198(12) 0.0166(12) 0.0248(13) 0.0007(10) -0.0031(10) 0.0017(9)
C22 0.0235(13) 0.0208(13) 0.0288(14) 0.0015(11) -0.0001(11) 0.0019(10)
C23 0.0302(14) 0.0241(14) 0.0365(16) 0.0053(12) 0.0043(12) -0.0016(11)
C24 0.0236(13) 0.0189(13) 0.0418(16) -0.0005(12) -0.0026(12) -0.0048(10)
C25 0.0281(14) 0.0242(13) 0.0288(14) -0.0074(11) -0.0071(11) 0.0008(11)
C26 0.0218(12) 0.0188(12) 0.0247(13) -0.0016(10) -0.0032(10) 0.0025(10)
C31 0.0262(14) 0.0341(16) 0.0290(15) 0.0006(12) 0.0015(11) -0.0046(11)
C32 0.0316(15) 0.0400(17) 0.0294(15) -0.0019(13) 0.0038(12) 0.0003(13)
C33 0.0413(18) 0.059(2) 0.0366(18) -0.0165(16) 0.0075(14) -0.0015(16)
C34 0.046(2) 0.080(3) 0.0239(16) -0.0076(17) -0.0004(14) -0.0072(18)
C35 0.061(2) 0.074(3) 0.0313(18) 0.0139(18) -0.0061(16) -0.006(2)
C36 0.049(2) 0.0407(18) 0.0375(17) 0.0069(14) -0.0024(14) -0.0054(15)
C41 0.0309(14) 0.0203(13) 0.0264(14) -0.0072(11) 0.0008(11) 0.0003(11)
C42 0.0372(16) 0.0232(14) 0.0312(15) -0.0077(11) 0.0040(12) -0.0001(12)
C43 0.0495(19) 0.0357(17) 0.0291(15) 0.0017(13) 0.0081(14) 0.0059(14)
C44 0.058(2) 0.051(2) 0.0448(19) 0.0083(16) 0.0255(17) 0.0092(17)
C45 0.0347(17) 0.052(2) 0.055(2) -0.0051(17) 0.0188(16) 0.0021(15)
C46 0.0343(16) 0.0336(15) 0.0313(15) -0.0045(12) 0.0051(12) 0.0030(12)
C51 0.0204(12) 0.0179(12) 0.0223(13) 0.0016(10) -0.0045(10) -0.0056(10)
C52 0.0246(13) 0.0255(13) 0.0232(13) -0.0003(11) -0.0017(10) -0.0104(11)
C53 0.0357(15) 0.0335(15) 0.0201(13) 0.0044(12) -0.0041(11) -0.0118(13)
C54 0.0325(15) 0.0302(15) 0.0278(15) 0.0129(12) -0.0115(12) -0.0070(12)
C55 0.0250(14) 0.0232(14) 0.0358(16) 0.0047(12) -0.0039(11) 0.0010(11)
C56 0.0228(13) 0.0203(13) 0.0260(14) 0.0024(10) -0.0013(10) -0.0046(10)
C61 0.0354(15) 0.0269(14) 0.0250(14) -0.0010(11) 0.0085(12) -0.0089(12)
C62 0.0387(16) 0.0268(14) 0.0331(15) 0.0005(12) 0.0100(13) -0.0039(12)
C63 0.0438(18) 0.0354(17) 0.052(2) 0.0035(15) 0.0200(15) -0.0013(14)
C64 0.067(2) 0.0342(17) 0.057(2) -0.0072(16) 0.0388(19) -0.0078(16)
C65 0.061(2) 0.0406(18) 0.0406(18) -0.0181(15) 0.0250(16) -0.0199(16)
C66 0.0471(18) 0.0426(18) 0.0326(16) -0.0069(14) 0.0111(14) -0.0170(15)
C71 0.0188(12) 0.0268(14) 0.0311(14) 0.0041(11) -0.0012(11) 0.0034(10)
C72 0.0285(14) 0.0300(15) 0.0319(15) 0.0019(12) 0.0003(12) 0.0017(12)
C73 0.0344(16) 0.0365(16) 0.0381(17) -0.0068(13) 0.0012(13) 0.0032(13)
C74 0.0426(18) 0.053(2) 0.0344(17) -0.0068(15) 0.0112(14) 0.0031(15)
C75 0.0421(18) 0.0429(18) 0.0423(18) 0.0107(15) 0.0192(15) 0.0012(14)
C76 0.0329(15) 0.0269(14) 0.0391(17) 0.0037(12) 0.0076(13) 0.0020(12)
N1 0.0229(11) 0.0181(12) 0.0225(11) -0.0003(9) -0.0046(9) 0.0006(9)
N2 0.0234(11) 0.0165(10) 0.0215(11) -0.0011(8) 0.0007(9) 0.0003(8)
F1 0.0372(10) 0.0267(8) 0.0554(11) -0.0054(8) -0.0028(8) -0.0137(7)
F2 0.0531(11) 0.0418(10) 0.0389(10) 0.0191(8) -0.0151(8) -0.0002(8)
C1S 0.077(3) 0.174(6) 0.057(3) 0.020(3) 0.026(2) -0.023(4)
Cl1 0.0600(10) 0.0637(11) 0.176(2) 0.0048(12) 0.0421(12) 0.0076(8)
Cl1A 0.082(3) 0.205(6) 0.107(3) 0.054(3) 0.020(2) 0.047(3)
Cl2 0.0570(9) 0.0757(11) 0.0966(13) -0.0449(10) 0.0262(9) -0.0053(8)
Cl2A 0.116(4) 0.228(7) 0.129(4) 0.091(5) -0.015(3) -0.051(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
C1 C10 1.387(3) 3_765 ?
C1 C2 1.389(3) . ?
C2 N1 1.362(3) . ?
C2 C3 1.438(3) . ?
C3 C4 1.366(3) . ?
C3 C11 1.488(3) . ?
C4 C5 1.446(3) . ?
C4 C21 1.481(3) . ?
C5 N1 1.367(3) . ?
C5 C6 1.389(3) . ?
C6 C7 1.385(3) . ?
C7 N2 1.370(3) . ?
C7 C8 1.455(3) . ?
C8 C9 1.362(3) . ?
C8 C12 1.493(3) . ?
C9 C10 1.451(3) . ?
C9 C51 1.487(3) . ?
C10 N2 1.362(3) . ?
C10 C1 1.387(3) 3_765 ?
C21 C26 1.409(3) . ?
C21 C22 1.409(3) . ?
C22 C23 1.391(4) . ?
C22 C31 1.492(4) . ?
C23 C24 1.364(4) . ?
C24 F1 1.358(3) . ?
C24 C25 1.365(4) . ?
C25 C26 1.396(3) . ?
C26 C41 1.482(4) . ?
C31 C36 1.392(4) . ?
C31 C32 1.393(4) . ?
C32 C33 1.386(4) . ?
C33 C34 1.377(5) . ?
C34 C35 1.382(5) . ?
C35 C36 1.385(5) . ?
C41 C42 1.391(4) . ?
C41 C46 1.392(4) . ?
C42 C43 1.383(4) . ?
C43 C44 1.371(5) . ?
C44 C45 1.389(5) . ?
C45 C46 1.376(4) . ?
C51 C52 1.405(4) . ?
C51 C56 1.413(3) . ?
C52 C53 1.403(4) . ?
C52 C61 1.492(4) . ?
C53 C54 1.360(4) . ?
C54 C55 1.359(4) . ?
C54 F2 1.367(3) . ?
C55 C56 1.401(3) . ?
C56 C71 1.483(4) . ?
C61 C66 1.394(4) . ?
C61 C62 1.395(4) . ?
C62 C63 1.382(4) . ?
C63 C64 1.389(5) . ?
C64 C65 1.351(5) . ?
C65 C66 1.384(4) . ?
C71 C76 1.389(4) . ?
C71 C72 1.397(4) . ?
C72 C73 1.376(4) . ?
C73 C74 1.384(4) . ?
C74 C75 1.385(4) . ?
C75 C76 1.379(4) . ?
C1S Cl1A 1.532(6) . ?
C1S Cl2 1.621(6) . ?
C1S Cl2A 1.758(6) . ?
C1S Cl1 1.872(6) . ?
Cl1 Cl1A 1.644(5) . ?
Cl1 Cl2A 2.008(7) . ?
Cl2 Cl2A 1.355(8) . ?

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
C10 C1 C2 127.9(2) 3_765 . ?
N1 C2 C1 126.7(2) . . ?
N1 C2 C3 108.2(2) . . ?
C1 C2 C3 125.0(2) . . ?
C4 C3 C2 107.4(2) . . ?
C4 C3 C11 128.0(2) . . ?
C2 C3 C11 124.6(2) . . ?
C3 C4 C5 107.2(2) . . ?
C3 C4 C21 125.8(2) . . ?
C5 C4 C21 126.9(2) . . ?
N1 C5 C6 124.9(2) . . ?
N1 C5 C4 107.9(2) . . ?
C6 C5 C4 127.2(2) . . ?
C7 C6 C5 126.8(2) . . ?
N2 C7 C6 124.2(2) . . ?
N2 C7 C8 110.1(2) . . ?
C6 C7 C8 125.8(2) . . ?
C9 C8 C7 106.3(2) . . ?
C9 C8 C12 127.8(2) . . ?
C7 C8 C12 125.8(2) . . ?
C8 C9 C10 106.8(2) . . ?
C8 C9 C51 127.7(2) . . ?
C10 C9 C51 125.4(2) . . ?
N2 C10 C1 125.1(2) . 3_765 ?
N2 C10 C9 110.2(2) . . ?
C1 C10 C9 124.7(2) 3_765 . ?
C26 C21 C22 119.1(2) . . ?
C26 C21 C4 121.0(2) . . ?
C22 C21 C4 119.9(2) . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 C31 117.6(2) . . ?
C21 C22 C31 122.7(2) . . ?
C24 C23 C22 119.8(3) . . ?
F1 C24 C23 119.0(2) . . ?
F1 C24 C25 118.7(2) . . ?
C23 C24 C25 122.3(2) . . ?
C24 C25 C26 119.5(2) . . ?
C25 C26 C21 119.7(2) . . ?
C25 C26 C41 118.8(2) . . ?
C21 C26 C41 121.5(2) . . ?
C36 C31 C32 118.3(3) . . ?
C36 C31 C22 119.3(3) . . ?
C32 C31 C22 122.4(2) . . ?
C33 C32 C31 120.3(3) . . ?
C34 C33 C32 121.0(3) . . ?
C33 C34 C35 119.1(3) . . ?
C34 C35 C36 120.4(3) . . ?
C35 C36 C31 120.9(3) . . ?
C42 C41 C46 118.4(3) . . ?
C42 C41 C26 120.2(2) . . ?
C46 C41 C26 121.5(2) . . ?
C43 C42 C41 121.3(3) . . ?
C44 C43 C42 119.3(3) . . ?
C43 C44 C45 120.6(3) . . ?
C46 C45 C44 119.8(3) . . ?
C45 C46 C41 120.6(3) . . ?
C52 C51 C56 119.3(2) . . ?
C52 C51 C9 120.3(2) . . ?
C56 C51 C9 120.4(2) . . ?
C53 C52 C51 119.5(2) . . ?
C53 C52 C61 116.7(2) . . ?
C51 C52 C61 123.8(2) . . ?
C54 C53 C52 119.2(3) . . ?
C55 C54 C53 123.3(2) . . ?
C55 C54 F2 118.4(3) . . ?
C53 C54 F2 118.4(3) . . ?
C54 C55 C56 119.1(3) . . ?
C55 C56 C51 119.6(2) . . ?
C55 C56 C71 117.0(2) . . ?
C51 C56 C71 123.4(2) . . ?
C66 C61 C62 118.2(3) . . ?
C66 C61 C52 119.5(3) . . ?
C62 C61 C52 122.2(2) . . ?
C63 C62 C61 120.4(3) . . ?
C62 C63 C64 120.1(3) . . ?
C65 C64 C63 119.9(3) . . ?
C64 C65 C66 120.8(3) . . ?
C65 C66 C61 120.6(3) . . ?
C76 C71 C72 118.6(3) . . ?
C76 C71 C56 122.3(2) . . ?
C72 C71 C56 119.1(2) . . ?
C73 C72 C71 120.8(3) . . ?
C72 C73 C74 120.0(3) . . ?
C73 C74 C75 119.8(3) . . ?
C76 C75 C74 120.2(3) . . ?
C75 C76 C71 120.6(3) . . ?
C2 N1 C5 109.2(2) . . ?
C10 N2 C7 106.6(2) . . ?
Cl1A C1S Cl2 138.3(4) . . ?
Cl1A C1S Cl2A 117.5(4) . . ?
Cl2 C1S Cl2A 47.1(3) . . ?
Cl1A C1S Cl1 56.7(3) . . ?
Cl2 C1S Cl1 111.3(2) . . ?
Cl2A C1S Cl1 67.1(3) . . ?
Cl1A Cl1 C1S 51.2(2) . . ?
Cl1A Cl1 Cl2A 100.4(3) . . ?
C1S Cl1 Cl2A 53.7(2) . . ?
C1S Cl1A Cl1 72.1(3) . . ?
Cl2A Cl2 C1S 71.8(3) . . ?
Cl2 Cl2A C1S 61.1(3) . . ?
Cl2 Cl2A Cl1 116.9(3) . . ?
C1S Cl2A Cl1 59.2(3) . . ?

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
C56 C51 C9 C10 -70.6(3) . . . . Y
C22 C21 C4 C3 58.2(3) . . . . Y

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.055