# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_s3937ma
_database_code_depnum_ccdc_archive 'CCDC 1029713'
_audit_update_record             
;
2014-10-17 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------# 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H52'
_chemical_formula_weight         700.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   13.2582(6)
_cell_length_b                   14.2403(8)
_cell_length_c                   42.561(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8035.6(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4085
_cell_measurement_theta_min      3.73
_cell_measurement_theta_max      70.09

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3008
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.801691
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23068
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         70.11
_reflns_number_total             13704
_reflns_number_gt                11325
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0568P)²+0.7663P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.9(10)
_refine_ls_number_reflns         13704
_refine_ls_number_parameters     977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
C1 C 0.74197(19) 0.44017(17) 0.91069(6) 0.0186(5) Uani 1 1 d . . .
C2 C 0.70184(18) 0.41739(16) 0.88103(5) 0.0191(5) Uani 1 1 d . . .
H2 H 0.6307 0.4119 0.8790 0.023 Uiso 1 1 calc R . .
C3 C 0.76076(18) 0.40265(16) 0.85483(5) 0.0166(5) Uani 1 1 d . . .
C4 C 0.86814(18) 0.41395(16) 0.85683(5) 0.0166(5) Uani 1 1 d . . .
C5 C 0.93618(17) 0.41727(16) 0.83027(5) 0.0156(5) Uani 1 1 d . . .
C6 C 0.90026(17) 0.44055(15) 0.79935(5) 0.0163(5) Uani 1 1 d . . .
H6 H 0.8300 0.4489 0.7961 0.020 Uiso 1 1 calc R . .
C7 C 0.96438(17) 0.45085(16) 0.77484(5) 0.0171(5) Uani 1 1 d . . .
H7 H 0.9384 0.4708 0.7551 0.020 Uiso 1 1 calc R . .
C8 C 1.07013(17) 0.43257(16) 0.77771(5) 0.0159(5) Uani 1 1 d . . .
C9 C 1.13288(18) 0.44235(16) 0.75146(6) 0.0175(5) Uani 1 1 d . . .
H9 H 1.1043 0.4598 0.7319 0.021 Uiso 1 1 calc R . .
C10 C 1.23553(18) 0.42714(16) 0.75350(5) 0.0175(5) Uani 1 1 d . . .
C11 C 1.27381(17) 0.39698(16) 0.78276(5) 0.0181(5) Uani 1 1 d . . .
H11 H 1.3437 0.3832 0.7843 0.022 Uiso 1 1 calc R . .
C12 C 1.21509(17) 0.38657(15) 0.80913(5) 0.0164(5) Uani 1 1 d . . .
C13 C 1.10936(17) 0.40820(16) 0.80786(5) 0.0155(5) Uani 1 1 d . . .
C14 C 1.04188(17) 0.40995(15) 0.83487(5) 0.0159(5) Uani 1 1 d . . .
C15 C 1.07898(17) 0.41649(17) 0.86641(5) 0.0190(5) Uani 1 1 d . . .
H15 H 1.1496 0.4126 0.8700 0.023 Uiso 1 1 calc R . .
C16 C 1.01610(17) 0.42813(16) 0.89123(5) 0.0183(5) Uani 1 1 d . . .
H16 H 1.0438 0.4371 0.9116 0.022 Uiso 1 1 calc R . .
C17 C 0.90912(18) 0.42715(16) 0.88744(5) 0.0170(5) Uani 1 1 d . . .
C18 C 0.84611(18) 0.44157(17) 0.91349(6) 0.0197(5) Uani 1 1 d . . .
H18 H 0.8755 0.4526 0.9335 0.024 Uiso 1 1 calc R . .
C19 C 0.67477(18) 0.45755(17) 0.93792(5) 0.0195(5) Uani 1 1 d . . .
C20 C 0.69885(18) 0.52158(17) 0.96161(6) 0.0219(5) Uani 1 1 d . . .
H20 H 0.7605 0.5554 0.9605 0.026 Uiso 1 1 calc R . .
C21 C 0.63403(19) 0.53671(17) 0.98680(6) 0.0235(5) Uani 1 1 d . . .
H21 H 0.6525 0.5804 1.0027 0.028 Uiso 1 1 calc R . .
C22 C 0.54249(19) 0.48909(18) 0.98924(6) 0.0246(5) Uani 1 1 d . . .
C23 C 0.51852(19) 0.42531(18) 0.96565(6) 0.0242(5) Uani 1 1 d . . .
H23 H 0.4565 0.3921 0.9667 0.029 Uiso 1 1 calc R . .
C24 C 0.58294(17) 0.40911(18) 0.94063(5) 0.0208(5) Uani 1 1 d . . .
H24 H 0.5647 0.3645 0.9250 0.025 Uiso 1 1 calc R . .
C25 C 0.4698(2) 0.50557(19) 1.01591(6) 0.0293(6) Uani 1 1 d . . .
H25A H 0.5087 0.5136 1.0356 0.035 Uiso 1 1 calc R . .
H25B H 0.4268 0.4492 1.0184 0.035 Uiso 1 1 calc R . .
C26 C 0.4019(2) 0.5913(2) 1.01135(6) 0.0292(6) Uani 1 1 d . . .
H26A H 0.4423 0.6491 1.0144 0.035 Uiso 1 1 calc R . .
H26B H 0.3758 0.5917 0.9896 0.035 Uiso 1 1 calc R . .
C27 C 0.3132(2) 0.5918(2) 1.03424(6) 0.0295(6) Uani 1 1 d . . .
H27A H 0.2782 0.5305 1.0329 0.035 Uiso 1 1 calc R . .
H27B H 0.3398 0.5983 1.0559 0.035 Uiso 1 1 calc R . .
C28 C 0.2374(2) 0.6689(2) 1.02846(7) 0.0341(6) Uani 1 1 d . . .
H28A H 0.2149 0.6657 1.0063 0.041 Uiso 1 1 calc R . .
H28B H 0.2710 0.7303 1.0315 0.041 Uiso 1 1 calc R . .
C29 C 0.1444(2) 0.6641(2) 1.04992(7) 0.0336(6) Uani 1 1 d . . .
H29A H 0.1186 0.5989 1.0501 0.040 Uiso 1 1 calc R . .
H29B H 0.1649 0.6802 1.0716 0.040 Uiso 1 1 calc R . .
C30 C 0.0606(2) 0.7293(2) 1.03989(7) 0.0406(7) Uani 1 1 d . . .
H30A H 0.0852 0.7942 1.0401 0.061 Uiso 1 1 calc R . .
H30B H 0.0038 0.7232 1.0545 0.061 Uiso 1 1 calc R . .
H30C H 0.0386 0.7128 1.0186 0.061 Uiso 1 1 calc R . .
C31 C 0.70753(18) 0.37068(16) 0.82600(5) 0.0173(5) Uani 1 1 d . . .
C32 C 0.62506(17) 0.42034(16) 0.81448(5) 0.0188(5) Uani 1 1 d . . .
H32 H 0.6017 0.4742 0.8254 0.023 Uiso 1 1 calc R . .
C33 C 0.57658(19) 0.39204(17) 0.78717(6) 0.0216(5) Uani 1 1 d . . .
H33 H 0.5213 0.4274 0.7793 0.026 Uiso 1 1 calc R . .
C34 C 0.60851(19) 0.31265(17) 0.77142(6) 0.0225(5) Uani 1 1 d . . .
H34 H 0.5756 0.2935 0.7527 0.027 Uiso 1 1 calc R . .
C35 C 0.68917(18) 0.26075(16) 0.78315(6) 0.0206(5) Uani 1 1 d . . .
H35 H 0.7105 0.2055 0.7725 0.025 Uiso 1 1 calc R . .
C36 C 0.73826(18) 0.28919(16) 0.81010(5) 0.0185(5) Uani 1 1 d . . .
H36 H 0.7932 0.2534 0.8179 0.022 Uiso 1 1 calc R . .
C37 C 1.30577(18) 0.44298(16) 0.72695(5) 0.0173(5) Uani 1 1 d . . .
C38 C 1.29037(18) 0.51542(16) 0.70526(5) 0.0197(5) Uani 1 1 d . . .
H38 H 1.2308 0.5524 0.7065 0.024 Uiso 1 1 calc R . .
C39 C 1.36085(19) 0.53421(16) 0.68191(6) 0.0208(5) Uani 1 1 d . . .
H39 H 1.3491 0.5843 0.6676 0.025 Uiso 1 1 calc R . .
C40 C 1.44904(18) 0.48051(17) 0.67903(5) 0.0202(5) Uani 1 1 d . . .
C41 C 1.46282(19) 0.40741(18) 0.70024(5) 0.0217(5) Uani 1 1 d . . .
H41 H 1.5214 0.3693 0.6986 0.026 Uiso 1 1 calc R . .
C42 C 1.39344(18) 0.38868(17) 0.72368(5) 0.0190(5) Uani 1 1 d . . .
H42 H 1.4053 0.3382 0.7378 0.023 Uiso 1 1 calc R . .
C43 C 1.52420(19) 0.49771(18) 0.65298(6) 0.0249(5) Uani 1 1 d . . .
H43A H 1.5933 0.4872 0.6610 0.030 Uiso 1 1 calc R . .
H43B H 1.5193 0.5638 0.6460 0.030 Uiso 1 1 calc R . .
C44 C 1.5049(2) 0.4324(2) 0.62505(6) 0.0283(6) Uani 1 1 d . . .
H44A H 1.4357 0.4434 0.6171 0.034 Uiso 1 1 calc R . .
H44B H 1.5087 0.3665 0.6324 0.034 Uiso 1 1 calc R . .
C45 C 1.5796(2) 0.4461(2) 0.59802(6) 0.0295(6) Uani 1 1 d . . .
H45A H 1.5569 0.4083 0.5798 0.035 Uiso 1 1 calc R . .
H45B H 1.5786 0.5129 0.5916 0.035 Uiso 1 1 calc R . .
C46 C 1.6876(2) 0.4186(2) 0.60606(6) 0.0295(6) Uani 1 1 d . . .
H46A H 1.6865 0.3578 0.6173 0.035 Uiso 1 1 calc R . .
H46B H 1.7158 0.4661 0.6206 0.035 Uiso 1 1 calc R . .
C47 C 1.7575(2) 0.4098(2) 0.57779(7) 0.0393(7) Uani 1 1 d . . .
H47A H 1.7328 0.3587 0.5640 0.047 Uiso 1 1 calc R . .
H47B H 1.7552 0.4690 0.5656 0.047 Uiso 1 1 calc R . .
C48 C 1.8654(2) 0.3897(2) 0.58689(8) 0.0418(8) Uani 1 1 d . . .
H48A H 1.8934 0.4440 0.5980 0.063 Uiso 1 1 calc R . .
H48B H 1.9053 0.3776 0.5679 0.063 Uiso 1 1 calc R . .
H48C H 1.8676 0.3345 0.6006 0.063 Uiso 1 1 calc R . .
C49 C 1.26864(17) 0.34971(16) 0.83746(5) 0.0171(5) Uani 1 1 d . . .
C50 C 1.34326(18) 0.40394(18) 0.85176(6) 0.0224(5) Uani 1 1 d . . .
H50 H 1.3602 0.4636 0.8432 0.027 Uiso 1 1 calc R . .
C51 C 1.39313(19) 0.3713(2) 0.87845(6) 0.0276(6) Uani 1 1 d . . .
H51 H 1.4425 0.4094 0.8884 0.033 Uiso 1 1 calc R . .
C52 C 1.3707(2) 0.2835(2) 0.89039(6) 0.0311(6) Uani 1 1 d . . .
H52 H 1.4042 0.2614 0.9087 0.037 Uiso 1 1 calc R . .
C53 C 1.2991(2) 0.22739(19) 0.87560(6) 0.0285(6) Uani 1 1 d . . .
H53 H 1.2854 0.1662 0.8834 0.034 Uiso 1 1 calc R . .
C54 C 1.24759(19) 0.26073(17) 0.84943(6) 0.0225(5) Uani 1 1 d . . .
H54 H 1.1978 0.2227 0.8397 0.027 Uiso 1 1 calc R . .
C55 C 0.24607(19) 0.61475(17) 0.91000(6) 0.0190(5) Uani 1 1 d . . .
C56 C 0.20464(18) 0.64352(16) 0.88110(5) 0.0187(5) Uani 1 1 d . . .
H56 H 0.1334 0.6491 0.8795 0.022 Uiso 1 1 calc R . .
C57 C 0.26233(18) 0.66392(16) 0.85507(5) 0.0169(5) Uani 1 1 d . . .
C58 C 0.36971(18) 0.65302(16) 0.85660(6) 0.0171(5) Uani 1 1 d . . .
C59 C 0.43723(17) 0.65253(15) 0.82947(5) 0.0159(5) Uani 1 1 d . . .
C60 C 0.40093(18) 0.63145(16) 0.79865(5) 0.0170(5) Uani 1 1 d . . .
H60 H 0.3305 0.6238 0.7954 0.020 Uiso 1 1 calc R . .
C61 C 0.46443(17) 0.62210(16) 0.77396(5) 0.0161(5) Uani 1 1 d . . .
H61 H 0.4380 0.6038 0.7541 0.019 Uiso 1 1 calc R . .
C62 C 0.57040(18) 0.63901(16) 0.77695(5) 0.0163(5) Uani 1 1 d . . .
C63 C 0.63296(18) 0.62943(16) 0.75034(6) 0.0170(5) Uani 1 1 d . . .
H63 H 0.6040 0.6130 0.7307 0.020 Uiso 1 1 calc R . .
C64 C 0.73629(18) 0.64363(17) 0.75251(6) 0.0186(5) Uani 1 1 d . . .
C65 C 0.77403(17) 0.67258(16) 0.78173(5) 0.0184(5) Uani 1 1 d . . .
H65 H 0.8442 0.6855 0.7833 0.022 Uiso 1 1 calc R . .
C66 C 0.71590(17) 0.68357(15) 0.80842(5) 0.0163(5) Uani 1 1 d . . .
C67 C 0.61016(17) 0.66260(16) 0.80700(5) 0.0164(5) Uani 1 1 d . . .
C68 C 0.54330(17) 0.65932(15) 0.83408(5) 0.0162(5) Uani 1 1 d . . .
C69 C 0.58146(18) 0.64904(16) 0.86533(5) 0.0183(5) Uani 1 1 d . . .
H69 H 0.6521 0.6534 0.8688 0.022 Uiso 1 1 calc R . .
C70 C 0.51946(18) 0.63326(17) 0.89001(6) 0.0187(5) Uani 1 1 d . . .
H70 H 0.5480 0.6208 0.9101 0.022 Uiso 1 1 calc R . .
C71 C 0.41227(18) 0.63477(16) 0.88672(5) 0.0180(5) Uani 1 1 d . . .
C72 C 0.35011(18) 0.61492(17) 0.91266(5) 0.0192(5) Uani 1 1 d . . .
H72 H 0.3801 0.6013 0.9324 0.023 Uiso 1 1 calc R . .
C73 C 0.18006(18) 0.58249(18) 0.93587(5) 0.0207(5) Uani 1 1 d . . .
C74 C 0.20833(18) 0.50426(18) 0.95370(6) 0.0233(5) Uani 1 1 d . . .
H74 H 0.2707 0.4740 0.9495 0.028 Uiso 1 1 calc R . .
C75 C 0.1466(2) 0.47012(18) 0.97756(6) 0.0269(6) Uani 1 1 d . . .
H75 H 0.1681 0.4176 0.9896 0.032 Uiso 1 1 calc R . .
C76 C 0.05350(19) 0.51155(18) 0.98417(6) 0.0239(5) Uani 1 1 d . . .
C77 C 0.02536(19) 0.58940(18) 0.96637(6) 0.0238(5) Uani 1 1 d . . .
H77 H -0.0374 0.6192 0.9704 0.029 Uiso 1 1 calc R . .
C78 C 0.08761(18) 0.62434(18) 0.94275(6) 0.0220(5) Uani 1 1 d . . .
H78 H 0.0667 0.6778 0.9311 0.026 Uiso 1 1 calc R . .
C79 C -0.0127(2) 0.4714(2) 1.00984(6) 0.0300(6) Uani 1 1 d . . .
H79A H -0.0592 0.5210 1.0173 0.036 Uiso 1 1 calc R . .
H79B H 0.0304 0.4525 1.0278 0.036 Uiso 1 1 calc R . .
C80 C -0.07482(19) 0.38636(18) 0.99916(6) 0.0243(5) Uani 1 1 d . . .
H80A H -0.1304 0.4083 0.9855 0.029 Uiso 1 1 calc R . .
H80B H -0.0313 0.3444 0.9865 0.029 Uiso 1 1 calc R . .
C81 C -0.1194(2) 0.3306(2) 1.02651(6) 0.0297(6) Uani 1 1 d . . .
H81A H -0.0635 0.3021 1.0387 0.036 Uiso 1 1 calc R . .
H81B H -0.1556 0.3744 1.0406 0.036 Uiso 1 1 calc R . .
C82 C -0.19181(19) 0.25287(19) 1.01643(7) 0.0281(6) Uani 1 1 d . . .
H82A H -0.1956 0.2054 1.0334 0.034 Uiso 1 1 calc R . .
H82B H -0.1642 0.2216 0.9975 0.034 Uiso 1 1 calc R . .
C83 C -0.29840(19) 0.28757(19) 1.00911(7) 0.0293(6) Uani 1 1 d . . .
H83A H -0.2941 0.3466 0.9969 0.035 Uiso 1 1 calc R . .
H83B H -0.3333 0.2403 0.9960 0.035 Uiso 1 1 calc R . .
C84 C -0.3602(2) 0.3051(2) 1.03879(8) 0.0434(8) Uani 1 1 d . . .
H84A H -0.3663 0.2464 1.0507 0.065 Uiso 1 1 calc R . .
H84B H -0.4275 0.3276 1.0330 0.065 Uiso 1 1 calc R . .
H84C H -0.3264 0.3524 1.0518 0.065 Uiso 1 1 calc R . .
C85 C 0.20822(17) 0.69974(16) 0.82684(5) 0.0167(5) Uani 1 1 d . . .
C86 C 0.23818(18) 0.78255(16) 0.81171(6) 0.0193(5) Uani 1 1 d . . .
H86 H 0.2932 0.8179 0.8197 0.023 Uiso 1 1 calc R . .
C87 C 0.18769(18) 0.81321(17) 0.78504(6) 0.0209(5) Uani 1 1 d . . .
H87 H 0.2079 0.8697 0.7750 0.025 Uiso 1 1 calc R . .
C88 C 0.1073(2) 0.76124(18) 0.77302(6) 0.0238(5) Uani 1 1 d . . .
H88 H 0.0741 0.7813 0.7544 0.029 Uiso 1 1 calc R . .
C89 C 0.07604(19) 0.68067(17) 0.78816(6) 0.0228(5) Uani 1 1 d . . .
H89 H 0.0204 0.6460 0.7802 0.027 Uiso 1 1 calc R . .
C90 C 0.12564(17) 0.65014(16) 0.81493(6) 0.0191(5) Uani 1 1 d . . .
H90 H 0.1033 0.5949 0.8253 0.023 Uiso 1 1 calc R . .
C91 C 0.80635(18) 0.62800(16) 0.72585(5) 0.0179(5) Uani 1 1 d . . .
C92 C 0.79024(18) 0.55700(16) 0.70399(6) 0.0200(5) Uani 1 1 d . . .
H92 H 0.7305 0.5204 0.7051 0.024 Uiso 1 1 calc R . .
C93 C 0.86050(19) 0.53889(16) 0.68049(6) 0.0215(5) Uani 1 1 d . . .
H93 H 0.8485 0.4892 0.6661 0.026 Uiso 1 1 calc R . .
C94 C 0.94819(18) 0.59228(17) 0.67768(6) 0.0203(5) Uani 1 1 d . . .
C95 C 0.96357(18) 0.66395(16) 0.69943(5) 0.0193(5) Uani 1 1 d . . .
H95 H 1.0230 0.7011 0.6981 0.023 Uiso 1 1 calc R . .
C96 C 0.89406(18) 0.68219(17) 0.72290(5) 0.0182(5) Uani 1 1 d . . .
H96 H 0.9060 0.7322 0.7372 0.022 Uiso 1 1 calc R . .
C97 C 1.02260(18) 0.57700(18) 0.65105(6) 0.0246(5) Uani 1 1 d . . .
H97A H 1.0133 0.5133 0.6422 0.030 Uiso 1 1 calc R . .
H97B H 1.0923 0.5815 0.6592 0.030 Uiso 1 1 calc R . .
C98 C 1.0069(2) 0.6506(2) 0.62516(6) 0.0316(6) Uani 1 1 d . . .
H98A H 0.9371 0.6449 0.6171 0.038 Uiso 1 1 calc R . .
H98B H 1.0139 0.7139 0.6345 0.038 Uiso 1 1 calc R . .
C99 C 1.0802(2) 0.6426(2) 0.59738(6) 0.0355(7) Uani 1 1 d . . .
H99A H 1.0708 0.5806 0.5873 0.043 Uiso 1 1 calc R . .
H99B H 1.0630 0.6913 0.5817 0.043 Uiso 1 1 calc R . .
C100 C 1.1897(2) 0.65323(19) 0.60625(6) 0.0279(6) Uani 1 1 d . . .
H10A H 1.2110 0.5973 0.6184 0.033 Uiso 1 1 calc R . .
H10B H 1.1970 0.7087 0.6201 0.033 Uiso 1 1 calc R . .
C101 C 1.2597(2) 0.6647(2) 0.57798(7) 0.0357(7) Uani 1 1 d . . .
H10C H 1.2473 0.6132 0.5629 0.043 Uiso 1 1 calc R . .
H10D H 1.2446 0.7248 0.5673 0.043 Uiso 1 1 calc R . .
C102 C 1.3702(2) 0.6635(2) 0.58787(8) 0.0453(8) Uani 1 1 d . . .
H10E H 1.3817 0.7118 0.6039 0.068 Uiso 1 1 calc R . .
H10F H 1.4129 0.6761 0.5696 0.068 Uiso 1 1 calc R . .
H10G H 1.3870 0.6017 0.5965 0.068 Uiso 1 1 calc R . .
C103 C 0.77098(17) 0.71978(16) 0.83646(5) 0.0178(5) Uani 1 1 d . . .
C104 C 0.75162(19) 0.80907(17) 0.84823(6) 0.0229(5) Uani 1 1 d . . .
H104 H 0.7006 0.8469 0.8390 0.027 Uiso 1 1 calc R . .
C105 C 0.8072(2) 0.8427(2) 0.87351(6) 0.0305(6) Uani 1 1 d . . .
H105 H 0.7948 0.9041 0.8813 0.037 Uiso 1 1 calc R . .
C106 C 0.8810(2) 0.7868(2) 0.88748(7) 0.0373(7) Uani 1 1 d . . .
H106 H 0.9184 0.8098 0.9049 0.045 Uiso 1 1 calc R . .
C107 C 0.8996(2) 0.6983(2) 0.87587(7) 0.0361(7) Uani 1 1 d . . .
H107 H 0.9491 0.6597 0.8855 0.043 Uiso 1 1 calc R . .
C108 C 0.84642(19) 0.6654(2) 0.85023(6) 0.0260(6) Uani 1 1 d . . .
H108 H 0.8614 0.6052 0.8419 0.031 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C18 1.386(3) . ?
C1 C2 1.408(3) . ?
C1 C19 1.483(3) . ?
C2 C3 1.377(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.435(3) . ?
C3 C31 1.487(3) . ?
C4 C17 1.424(3) . ?
C4 C5 1.447(3) . ?
C5 C14 1.419(3) . ?
C5 C6 1.438(3) . ?
C6 C7 1.354(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.431(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(3) . ?
C8 C13 1.428(3) . ?
C9 C10 1.381(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.412(3) . ?
C10 C37 1.481(3) . ?
C11 C12 1.374(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.436(3) . ?
C12 C49 1.495(3) . ?
C13 C14 1.457(3) . ?
C14 C15 1.433(3) . ?
C15 C16 1.356(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.428(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(3) . ?
C19 C24 1.404(3) . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(4) . ?
C22 C25 1.507(3) . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.530(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.527(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.509(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.536(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.509(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.392(3) . ?
C31 C36 1.404(3) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.399(3) . ?
C37 C42 1.403(3) . ?
C38 C39 1.390(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.402(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(3) . ?
C40 C43 1.511(3) . ?
C41 C42 1.383(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.531(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.531(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.524(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.524(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.510(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.394(3) . ?
C49 C50 1.395(3) . ?
C50 C51 1.394(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.391(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C72 1.384(3) . ?
C55 C56 1.408(3) . ?
C55 C73 1.480(3) . ?
C56 C57 1.377(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.434(3) . ?
C57 C85 1.489(3) . ?
C58 C71 1.425(3) . ?
C58 C59 1.461(3) . ?
C59 C68 1.423(3) . ?
C59 C60 1.429(3) . ?
C60 C61 1.353(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.431(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.410(3) . ?
C62 C67 1.424(3) . ?
C63 C64 1.388(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.402(3) . ?
C64 C91 1.483(3) . ?
C65 C66 1.382(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.435(3) . ?
C66 C103 1.491(3) . ?
C67 C68 1.455(3) . ?
C68 C69 1.430(3) . ?
C69 C70 1.353(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.428(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.406(3) . ?
C72 H72 0.9500 . ?
C73 C78 1.394(3) . ?
C73 C74 1.399(3) . ?
C74 C75 1.392(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.396(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.394(4) . ?
C76 C79 1.514(3) . ?
C77 C78 1.393(3) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.533(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.528(3) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.527(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.529(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.526(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C90 1.398(3) . ?
C85 C86 1.401(3) . ?
C86 C87 1.389(3) . ?
C86 H86 0.9500 . ?
C87 C88 1.395(3) . ?
C87 H87 0.9500 . ?
C88 C89 1.380(4) . ?
C88 H88 0.9500 . ?
C89 C90 1.385(3) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.391(3) . ?
C91 C96 1.401(3) . ?
C92 C93 1.391(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.394(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.393(3) . ?
C94 C97 1.518(3) . ?
C95 C96 1.384(3) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.535(4) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.535(4) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.507(4) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.529(4) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.524(4) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C103 C104 1.390(3) . ?
C103 C108 1.394(3) . ?
C104 C105 1.389(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.394(4) . ?
C105 H105 0.9500 . ?
C106 C107 1.376(4) . ?
C106 H106 0.9500 . ?
C107 C108 1.381(4) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?

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
C18 C1 C2 117.2(2) . . ?
C18 C1 C19 121.9(2) . . ?
C2 C1 C19 120.8(2) . . ?
C3 C2 C1 123.1(2) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 C31 116.5(2) . . ?
C4 C3 C31 123.6(2) . . ?
C17 C4 C3 116.6(2) . . ?
C17 C4 C5 118.2(2) . . ?
C3 C4 C5 125.2(2) . . ?
C14 C5 C6 118.0(2) . . ?
C14 C5 C4 120.4(2) . . ?
C6 C5 C4 121.1(2) . . ?
C7 C6 C5 121.5(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 122.0(2) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C9 C8 C13 121.7(2) . . ?
C9 C8 C7 119.7(2) . . ?
C13 C8 C7 118.5(2) . . ?
C10 C9 C8 121.3(2) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 117.2(2) . . ?
C9 C10 C37 123.2(2) . . ?
C11 C10 C37 119.5(2) . . ?
C12 C11 C10 123.3(2) . . ?
C12 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 C49 115.3(2) . . ?
C13 C12 C49 124.7(2) . . ?
C8 C13 C12 116.2(2) . . ?
C8 C13 C14 118.8(2) . . ?
C12 C13 C14 125.0(2) . . ?
C5 C14 C15 117.6(2) . . ?
C5 C14 C13 119.9(2) . . ?
C15 C14 C13 122.0(2) . . ?
C16 C15 C14 121.8(2) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 121.4(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C4 121.0(2) . . ?
C18 C17 C16 120.0(2) . . ?
C4 C17 C16 118.9(2) . . ?
C1 C18 C17 121.5(2) . . ?
C1 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C24 117.4(2) . . ?
C20 C19 C1 122.4(2) . . ?
C24 C19 C1 120.2(2) . . ?
C21 C20 C19 121.1(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 121.3(2) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 117.6(2) . . ?
C23 C22 C25 120.0(2) . . ?
C21 C22 C25 122.5(2) . . ?
C24 C23 C22 121.6(2) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C19 121.1(2) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C22 C25 C26 113.9(2) . . ?
C22 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C22 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 112.1(2) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 114.3(2) . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 C29 113.9(2) . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 113.3(2) . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 118.6(2) . . ?
C32 C31 C3 120.5(2) . . ?
C36 C31 C3 120.9(2) . . ?
C33 C32 C31 120.8(2) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.8(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.3(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 120.4(2) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C38 C37 C42 117.5(2) . . ?
C38 C37 C10 121.6(2) . . ?
C42 C37 C10 120.8(2) . . ?
C39 C38 C37 121.0(2) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 121.2(2) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C41 C40 C39 117.5(2) . . ?
C41 C40 C43 120.8(2) . . ?
C39 C40 C43 121.7(2) . . ?
C42 C41 C40 121.7(2) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C41 C42 C37 121.1(2) . . ?
C41 C42 H42 119.4 . . ?
C37 C42 H42 119.4 . . ?
C40 C43 C44 111.2(2) . . ?
C40 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
C40 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 C45 113.4(2) . . ?
C43 C44 H44A 108.9 . . ?
C45 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
C45 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C44 114.0(2) . . ?
C46 C45 H45A 108.8 . . ?
C44 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C44 C45 H45B 108.8 . . ?
H45A C45 H45B 107.6 . . ?
C45 C46 C47 114.5(2) . . ?
C45 C46 H46A 108.6 . . ?
C47 C46 H46A 108.6 . . ?
C45 C46 H46B 108.6 . . ?
C47 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?
C48 C47 C46 112.9(3) . . ?
C48 C47 H47A 109.0 . . ?
C46 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
C46 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 119.1(2) . . ?
C54 C49 C12 121.3(2) . . ?
C50 C49 C12 119.6(2) . . ?
C51 C50 C49 120.5(2) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C50 119.9(2) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 120.0(2) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.1(2) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C49 120.3(2) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.8 . . ?
C72 C55 C56 117.4(2) . . ?
C72 C55 C73 121.9(2) . . ?
C56 C55 C73 120.6(2) . . ?
C57 C56 C55 123.2(2) . . ?
C57 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
C56 C57 C58 119.5(2) . . ?
C56 C57 C85 117.0(2) . . ?
C58 C57 C85 123.5(2) . . ?
C71 C58 C57 117.0(2) . . ?
C71 C58 C59 117.9(2) . . ?
C57 C58 C59 125.0(2) . . ?
C68 C59 C60 118.3(2) . . ?
C68 C59 C58 119.7(2) . . ?
C60 C59 C58 121.3(2) . . ?
C61 C60 C59 121.6(2) . . ?
C61 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C60 C61 C62 121.7(2) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
C63 C62 C67 121.8(2) . . ?
C63 C62 C61 119.3(2) . . ?
C67 C62 C61 118.9(2) . . ?
C64 C63 C62 120.9(2) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C64 C65 117.0(2) . . ?
C63 C64 C91 123.0(2) . . ?
C65 C64 C91 119.9(2) . . ?
C66 C65 C64 124.3(2) . . ?
C66 C65 H65 117.9 . . ?
C64 C65 H65 117.9 . . ?
C65 C66 C67 119.1(2) . . ?
C65 C66 C103 115.1(2) . . ?
C67 C66 C103 125.7(2) . . ?
C62 C67 C66 116.7(2) . . ?
C62 C67 C68 118.6(2) . . ?
C66 C67 C68 124.7(2) . . ?
C59 C68 C69 118.1(2) . . ?
C59 C68 C67 119.7(2) . . ?
C69 C68 C67 121.6(2) . . ?
C70 C69 C68 121.6(2) . . ?
C70 C69 H69 119.2 . . ?
C68 C69 H69 119.2 . . ?
C69 C70 C71 121.8(2) . . ?
C69 C70 H70 119.1 . . ?
C71 C70 H70 119.1 . . ?
C72 C71 C58 120.7(2) . . ?
C72 C71 C70 120.2(2) . . ?
C58 C71 C70 119.0(2) . . ?
C55 C72 C71 121.3(2) . . ?
C55 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
C78 C73 C74 117.5(2) . . ?
C78 C73 C55 122.9(2) . . ?
C74 C73 C55 119.5(2) . . ?
C75 C74 C73 121.1(2) . . ?
C75 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C74 C75 C76 121.3(2) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 H75 119.4 . . ?
C77 C76 C75 117.6(2) . . ?
C77 C76 C79 122.5(2) . . ?
C75 C76 C79 119.9(2) . . ?
C78 C77 C76 121.2(2) . . ?
C78 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C77 C78 C73 121.3(2) . . ?
C77 C78 H78 119.3 . . ?
C73 C78 H78 119.3 . . ?
C76 C79 C80 113.3(2) . . ?
C76 C79 H79A 108.9 . . ?
C80 C79 H79A 108.9 . . ?
C76 C79 H79B 108.9 . . ?
C80 C79 H79B 108.9 . . ?
H79A C79 H79B 107.7 . . ?
C81 C80 C79 113.1(2) . . ?
C81 C80 H80A 109.0 . . ?
C79 C80 H80A 109.0 . . ?
C81 C80 H80B 109.0 . . ?
C79 C80 H80B 109.0 . . ?
H80A C80 H80B 107.8 . . ?
C82 C81 C80 113.9(2) . . ?
C82 C81 H81A 108.8 . . ?
C80 C81 H81A 108.8 . . ?
C82 C81 H81B 108.8 . . ?
C80 C81 H81B 108.8 . . ?
H81A C81 H81B 107.7 . . ?
C81 C82 C83 113.9(2) . . ?
C81 C82 H82A 108.8 . . ?
C83 C82 H82A 108.8 . . ?
C81 C82 H82B 108.8 . . ?
C83 C82 H82B 108.8 . . ?
H82A C82 H82B 107.7 . . ?
C84 C83 C82 112.3(2) . . ?
C84 C83 H83A 109.1 . . ?
C82 C83 H83A 109.1 . . ?
C84 C83 H83B 109.1 . . ?
C82 C83 H83B 109.1 . . ?
H83A C83 H83B 107.9 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C90 C85 C86 118.7(2) . . ?
C90 C85 C57 119.8(2) . . ?
C86 C85 C57 121.5(2) . . ?
C87 C86 C85 120.2(2) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C86 C87 C88 120.1(2) . . ?
C86 C87 H87 120.0 . . ?
C88 C87 H87 120.0 . . ?
C89 C88 C87 120.0(2) . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C89 C90 120.2(2) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 H89 119.9 . . ?
C89 C90 C85 120.7(2) . . ?
C89 C90 H90 119.6 . . ?
C85 C90 H90 119.6 . . ?
C92 C91 C96 117.9(2) . . ?
C92 C91 C64 121.7(2) . . ?
C96 C91 C64 120.4(2) . . ?
C91 C92 C93 120.9(2) . . ?
C91 C92 H92 119.6 . . ?
C93 C92 H92 119.6 . . ?
C92 C93 C94 121.3(2) . . ?
C92 C93 H93 119.4 . . ?
C94 C93 H93 119.4 . . ?
C95 C94 C93 117.7(2) . . ?
C95 C94 C97 120.4(2) . . ?
C93 C94 C97 121.8(2) . . ?
C96 C95 C94 121.3(2) . . ?
C96 C95 H95 119.3 . . ?
C94 C95 H95 119.3 . . ?
C95 C96 C91 120.9(2) . . ?
C95 C96 H96 119.5 . . ?
C91 C96 H96 119.5 . . ?
C94 C97 C98 110.5(2) . . ?
C94 C97 H97A 109.6 . . ?
C98 C97 H97A 109.6 . . ?
C94 C97 H97B 109.6 . . ?
C98 C97 H97B 109.6 . . ?
H97A C97 H97B 108.1 . . ?
C99 C98 C97 114.6(2) . . ?
C99 C98 H98A 108.6 . . ?
C97 C98 H98A 108.6 . . ?
C99 C98 H98B 108.6 . . ?
C97 C98 H98B 108.6 . . ?
H98A C98 H98B 107.6 . . ?
C100 C99 C98 114.2(2) . . ?
C100 C99 H99A 108.7 . . ?
C98 C99 H99A 108.7 . . ?
C100 C99 H99B 108.7 . . ?
C98 C99 H99B 108.7 . . ?
H99A C99 H99B 107.6 . . ?
C99 C100 C101 113.5(2) . . ?
C99 C100 H10A 108.9 . . ?
C101 C100 H10A 108.9 . . ?
C99 C100 H10B 108.9 . . ?
C101 C100 H10B 108.9 . . ?
H10A C100 H10B 107.7 . . ?
C102 C101 C100 111.4(3) . . ?
C102 C101 H10C 109.3 . . ?
C100 C101 H10C 109.3 . . ?
C102 C101 H10D 109.3 . . ?
C100 C101 H10D 109.3 . . ?
H10C C101 H10D 108.0 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
C104 C103 C108 119.3(2) . . ?
C104 C103 C66 120.9(2) . . ?
C108 C103 C66 119.7(2) . . ?
C105 C104 C103 119.7(2) . . ?
C105 C104 H104 120.1 . . ?
C103 C104 H104 120.1 . . ?
C104 C105 C106 120.4(3) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 H105 119.8 . . ?
C107 C106 C105 119.7(3) . . ?
C107 C106 H106 120.2 . . ?
C105 C106 H106 120.2 . . ?
C106 C107 C108 120.2(3) . . ?
C106 C107 H107 119.9 . . ?
C108 C107 H107 119.9 . . ?
C107 C108 C103 120.7(3) . . ?
C107 C108 H108 119.6 . . ?
C103 C108 H108 119.6 . . ?

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
C18 C1 C2 C3 -4.2(4) . . . . ?
C19 C1 C2 C3 178.5(2) . . . . ?
C1 C2 C3 C4 -2.4(4) . . . . ?
C1 C2 C3 C31 174.6(2) . . . . ?
C2 C3 C4 C17 8.7(3) . . . . ?
C31 C3 C4 C17 -168.1(2) . . . . ?
C2 C3 C4 C5 -168.3(2) . . . . ?
C31 C3 C4 C5 14.9(4) . . . . ?
C17 C4 C5 C14 15.6(3) . . . . ?
C3 C4 C5 C14 -167.4(2) . . . . ?
C17 C4 C5 C6 -155.9(2) . . . . ?
C3 C4 C5 C6 21.0(4) . . . . ?
C14 C5 C6 C7 3.2(3) . . . . ?
C4 C5 C6 C7 174.9(2) . . . . ?
C5 C6 C7 C8 4.6(4) . . . . ?
C6 C7 C8 C9 178.6(2) . . . . ?
C6 C7 C8 C13 -3.8(3) . . . . ?
C13 C8 C9 C10 1.2(4) . . . . ?
C7 C8 C9 C10 178.7(2) . . . . ?
C8 C9 C10 C11 3.0(4) . . . . ?
C8 C9 C10 C37 -175.6(2) . . . . ?
C9 C10 C11 C12 -3.1(4) . . . . ?
C37 C10 C11 C12 175.6(2) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C10 C11 C12 C49 177.3(2) . . . . ?
C9 C8 C13 C12 -5.1(3) . . . . ?
C7 C8 C13 C12 177.4(2) . . . . ?
C9 C8 C13 C14 172.9(2) . . . . ?
C7 C8 C13 C14 -4.6(3) . . . . ?
C11 C12 C13 C8 5.0(3) . . . . ?
C49 C12 C13 C8 -173.2(2) . . . . ?
C11 C12 C13 C14 -172.9(2) . . . . ?
C49 C12 C13 C14 9.0(4) . . . . ?
C6 C5 C14 C15 160.7(2) . . . . ?
C4 C5 C14 C15 -11.1(3) . . . . ?
C6 C5 C14 C13 -11.6(3) . . . . ?
C4 C5 C14 C13 176.6(2) . . . . ?
C8 C13 C14 C5 12.4(3) . . . . ?
C12 C13 C14 C5 -169.8(2) . . . . ?
C8 C13 C14 C15 -159.5(2) . . . . ?
C12 C13 C14 C15 18.3(3) . . . . ?
C5 C14 C15 C16 0.8(3) . . . . ?
C13 C14 C15 C16 172.9(2) . . . . ?
C14 C15 C16 C17 4.9(4) . . . . ?
C3 C4 C17 C18 -8.7(3) . . . . ?
C5 C4 C17 C18 168.5(2) . . . . ?
C3 C4 C17 C16 173.0(2) . . . . ?
C5 C4 C17 C16 -9.8(3) . . . . ?
C15 C16 C17 C18 -178.5(2) . . . . ?
C15 C16 C17 C4 -0.2(4) . . . . ?
C2 C1 C18 C17 4.2(4) . . . . ?
C19 C1 C18 C17 -178.5(2) . . . . ?
C4 C17 C18 C1 2.4(4) . . . . ?
C16 C17 C18 C1 -179.4(2) . . . . ?
C18 C1 C19 C20 35.6(4) . . . . ?
C2 C1 C19 C20 -147.2(2) . . . . ?
C18 C1 C19 C24 -144.6(3) . . . . ?
C2 C1 C19 C24 32.6(3) . . . . ?
C24 C19 C20 C21 -0.2(4) . . . . ?
C1 C19 C20 C21 179.7(2) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C20 C21 C22 C25 -178.7(2) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C25 C22 C23 C24 179.3(2) . . . . ?
C22 C23 C24 C19 -0.8(4) . . . . ?
C20 C19 C24 C23 0.8(4) . . . . ?
C1 C19 C24 C23 -179.1(2) . . . . ?
C23 C22 C25 C26 -96.7(3) . . . . ?
C21 C22 C25 C26 82.3(3) . . . . ?
C22 C25 C26 C27 165.7(2) . . . . ?
C25 C26 C27 C28 -173.6(2) . . . . ?
C26 C27 C28 C29 175.4(2) . . . . ?
C27 C28 C29 C30 -168.8(2) . . . . ?
C2 C3 C31 C32 53.0(3) . . . . ?
C4 C3 C31 C32 -130.1(3) . . . . ?
C2 C3 C31 C36 -126.0(2) . . . . ?
C4 C3 C31 C36 50.9(3) . . . . ?
C36 C31 C32 C33 -2.5(4) . . . . ?
C3 C31 C32 C33 178.5(2) . . . . ?
C31 C32 C33 C34 1.4(4) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C33 C34 C35 C36 -1.1(4) . . . . ?
C34 C35 C36 C31 0.0(4) . . . . ?
C32 C31 C36 C35 1.7(4) . . . . ?
C3 C31 C36 C35 -179.2(2) . . . . ?
C9 C10 C37 C38 34.5(4) . . . . ?
C11 C10 C37 C38 -144.1(2) . . . . ?
C9 C10 C37 C42 -149.0(2) . . . . ?
C11 C10 C37 C42 32.4(3) . . . . ?
C42 C37 C38 C39 -1.7(3) . . . . ?
C10 C37 C38 C39 174.9(2) . . . . ?
C37 C38 C39 C40 0.8(4) . . . . ?
C38 C39 C40 C41 0.5(3) . . . . ?
C38 C39 C40 C43 177.5(2) . . . . ?
C39 C40 C41 C42 -1.0(4) . . . . ?
C43 C40 C41 C42 -178.0(2) . . . . ?
C40 C41 C42 C37 0.1(4) . . . . ?
C38 C37 C42 C41 1.2(3) . . . . ?
C10 C37 C42 C41 -175.4(2) . . . . ?
C41 C40 C43 C44 81.9(3) . . . . ?
C39 C40 C43 C44 -95.0(3) . . . . ?
C40 C43 C44 C45 -179.4(2) . . . . ?
C43 C44 C45 C46 66.3(3) . . . . ?
C44 C45 C46 C47 166.4(3) . . . . ?
C45 C46 C47 C48 175.7(3) . . . . ?
C11 C12 C49 C54 -111.9(3) . . . . ?
C13 C12 C49 C54 66.3(3) . . . . ?
C11 C12 C49 C50 66.2(3) . . . . ?
C13 C12 C49 C50 -115.6(3) . . . . ?
C54 C49 C50 C51 -2.7(4) . . . . ?
C12 C49 C50 C51 179.2(2) . . . . ?
C49 C50 C51 C52 1.8(4) . . . . ?
C50 C51 C52 C53 0.6(4) . . . . ?
C51 C52 C53 C54 -2.2(4) . . . . ?
C52 C53 C54 C49 1.3(4) . . . . ?
C50 C49 C54 C53 1.1(4) . . . . ?
C12 C49 C54 C53 179.3(2) . . . . ?
C72 C55 C56 C57 5.5(4) . . . . ?
C73 C55 C56 C57 -172.3(2) . . . . ?
C55 C56 C57 C58 2.0(4) . . . . ?
C55 C56 C57 C85 -175.9(2) . . . . ?
C56 C57 C58 C71 -9.1(3) . . . . ?
C85 C57 C58 C71 168.7(2) . . . . ?
C56 C57 C58 C59 166.3(2) . . . . ?
C85 C57 C58 C59 -15.9(4) . . . . ?
C71 C58 C59 C68 -16.7(3) . . . . ?
C57 C58 C59 C68 168.0(2) . . . . ?
C71 C58 C59 C60 153.9(2) . . . . ?
C57 C58 C59 C60 -21.5(4) . . . . ?
C68 C59 C60 C61 -2.9(3) . . . . ?
C58 C59 C60 C61 -173.6(2) . . . . ?
C59 C60 C61 C62 -4.3(4) . . . . ?
C60 C61 C62 C63 -179.2(2) . . . . ?
C60 C61 C62 C67 2.5(4) . . . . ?
C67 C62 C63 C64 -0.6(4) . . . . ?
C61 C62 C63 C64 -178.8(2) . . . . ?
C62 C63 C64 C65 -3.3(3) . . . . ?
C62 C63 C64 C91 175.6(2) . . . . ?
C63 C64 C65 C66 3.0(4) . . . . ?
C91 C64 C65 C66 -176.0(2) . . . . ?
C64 C65 C66 C67 1.4(4) . . . . ?
C64 C65 C66 C103 -177.0(2) . . . . ?
C63 C62 C67 C66 4.9(3) . . . . ?
C61 C62 C67 C66 -176.9(2) . . . . ?
C63 C62 C67 C68 -172.1(2) . . . . ?
C61 C62 C67 C68 6.1(3) . . . . ?
C65 C66 C67 C62 -5.2(3) . . . . ?
C103 C66 C67 C62 173.0(2) . . . . ?
C65 C66 C67 C68 171.6(2) . . . . ?
C103 C66 C67 C68 -10.2(4) . . . . ?
C60 C59 C68 C69 -159.5(2) . . . . ?
C58 C59 C68 C69 11.3(3) . . . . ?
C60 C59 C68 C67 11.6(3) . . . . ?
C58 C59 C68 C67 -177.6(2) . . . . ?
C62 C67 C68 C59 -13.2(3) . . . . ?
C66 C67 C68 C59 170.1(2) . . . . ?
C62 C67 C68 C69 157.6(2) . . . . ?
C66 C67 C68 C69 -19.1(4) . . . . ?
C59 C68 C69 C70 0.0(3) . . . . ?
C67 C68 C69 C70 -170.9(2) . . . . ?
C68 C69 C70 C71 -6.0(4) . . . . ?
C57 C58 C71 C72 9.0(3) . . . . ?
C59 C58 C71 C72 -166.7(2) . . . . ?
C57 C58 C71 C70 -173.4(2) . . . . ?
C59 C58 C71 C70 10.8(3) . . . . ?
C69 C70 C71 C72 177.8(2) . . . . ?
C69 C70 C71 C58 0.3(4) . . . . ?
C56 C55 C72 C71 -5.6(4) . . . . ?
C73 C55 C72 C71 172.2(2) . . . . ?
C58 C71 C72 C55 -1.6(4) . . . . ?
C70 C71 C72 C55 -179.2(2) . . . . ?
C72 C55 C73 C78 143.3(3) . . . . ?
C56 C55 C73 C78 -39.0(4) . . . . ?
C72 C55 C73 C74 -39.4(4) . . . . ?
C56 C55 C73 C74 138.3(2) . . . . ?
C78 C73 C74 C75 -0.5(4) . . . . ?
C55 C73 C74 C75 -177.9(2) . . . . ?
C73 C74 C75 C76 1.2(4) . . . . ?
C74 C75 C76 C77 -1.1(4) . . . . ?
C74 C75 C76 C79 178.8(2) . . . . ?
C75 C76 C77 C78 0.3(4) . . . . ?
C79 C76 C77 C78 -179.5(2) . . . . ?
C76 C77 C78 C73 0.4(4) . . . . ?
C74 C73 C78 C77 -0.3(4) . . . . ?
C55 C73 C78 C77 177.0(2) . . . . ?
C77 C76 C79 C80 98.2(3) . . . . ?
C75 C76 C79 C80 -81.6(3) . . . . ?
C76 C79 C80 C81 164.8(2) . . . . ?
C79 C80 C81 C82 173.0(2) . . . . ?
C80 C81 C82 C83 -81.0(3) . . . . ?
C81 C82 C83 C84 -78.6(3) . . . . ?
C56 C57 C85 C90 -52.1(3) . . . . ?
C58 C57 C85 C90 130.0(2) . . . . ?
C56 C57 C85 C86 128.0(2) . . . . ?
C58 C57 C85 C86 -49.9(3) . . . . ?
C90 C85 C86 C87 -1.3(3) . . . . ?
C57 C85 C86 C87 178.6(2) . . . . ?
C85 C86 C87 C88 -0.5(4) . . . . ?
C86 C87 C88 C89 1.8(4) . . . . ?
C87 C88 C89 C90 -1.3(4) . . . . ?
C88 C89 C90 C85 -0.5(4) . . . . ?
C86 C85 C90 C89 1.8(3) . . . . ?
C57 C85 C90 C89 -178.1(2) . . . . ?
C63 C64 C91 C92 -34.5(4) . . . . ?
C65 C64 C91 C92 144.4(2) . . . . ?
C63 C64 C91 C96 148.7(2) . . . . ?
C65 C64 C91 C96 -32.5(3) . . . . ?
C96 C91 C92 C93 1.7(3) . . . . ?
C64 C91 C92 C93 -175.2(2) . . . . ?
C91 C92 C93 C94 -1.3(4) . . . . ?
C92 C93 C94 C95 0.6(4) . . . . ?
C92 C93 C94 C97 -176.4(2) . . . . ?
C93 C94 C95 C96 -0.5(4) . . . . ?
C97 C94 C95 C96 176.6(2) . . . . ?
C94 C95 C96 C91 1.0(4) . . . . ?
C92 C91 C96 C95 -1.6(3) . . . . ?
C64 C91 C96 C95 175.4(2) . . . . ?
C95 C94 C97 C98 -77.1(3) . . . . ?
C93 C94 C97 C98 99.9(3) . . . . ?
C94 C97 C98 C99 178.7(2) . . . . ?
C97 C98 C99 C100 -60.2(4) . . . . ?
C98 C99 C100 C101 -168.5(3) . . . . ?
C99 C100 C101 C102 -173.2(3) . . . . ?
C65 C66 C103 C104 111.5(3) . . . . ?
C67 C66 C103 C104 -66.7(3) . . . . ?
C65 C66 C103 C108 -65.4(3) . . . . ?
C67 C66 C103 C108 116.4(3) . . . . ?
C108 C103 C104 C105 -0.2(4) . . . . ?
C66 C103 C104 C105 -177.1(2) . . . . ?
C103 C104 C105 C106 -1.1(4) . . . . ?
C104 C105 C106 C107 0.7(4) . . . . ?
C105 C106 C107 C108 1.0(5) . . . . ?
C106 C107 C108 C103 -2.3(4) . . . . ?
C104 C103 C108 C107 1.9(4) . . . . ?
C66 C103 C108 C107 178.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        66.60
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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_s4067na
_database_code_depnum_ccdc_archive 'CCDC 1029714'
_audit_update_record             
;
2014-10-17 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------# 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H42 Cl2'
_chemical_formula_weight         617.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 '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)/c

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

_cell_length_a                   15.5669(11)
_cell_length_b                   11.5716(8)
_cell_length_c                   18.0171(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.615(4)
_cell_angle_gamma                90.00
_cell_volume                     3223.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      72.56

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.607457
_exptl_absorpt_correction_T_max  0.7792
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27577
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         72.94
_reflns_number_total             6250
_reflns_number_gt                5224
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0847P)²+4.7058P] where P=(Fo²+2Fc²)/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         6250
_refine_ls_number_parameters     436
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1818
_refine_ls_wR_factor_gt          0.1708
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.115
_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
C1 C -0.02982(18) 0.0744(2) 0.83592(17) 0.0239(6) Uani 1 1 d . . .
C2 C -0.06224(18) 0.0781(2) 0.90828(17) 0.0230(6) Uani 1 1 d . . .
C3 C -0.12208(18) 0.0004(2) 0.93538(17) 0.0240(6) Uani 1 1 d . . .
C4 C -0.15295(18) 0.0142(2) 1.00247(17) 0.0251(6) Uani 1 1 d . . .
H4 H -0.1931 -0.0405 1.0174 0.030 Uiso 1 1 calc R . .
C5 C -0.12707(19) 0.1074(3) 1.05057(18) 0.0272(6) Uani 1 1 d . . .
C6 C -0.1662(2) 0.1235(3) 1.12113(18) 0.0292(7) Uani 1 1 d . A .
C7 C -0.2518(2) 0.0932(3) 1.12472(19) 0.0367(8) Uani 1 1 d . . .
H7 H -0.2846 0.0611 1.0819 0.044 Uiso 1 1 calc R . .
C8 C -0.2903(2) 0.1087(4) 1.18939(19) 0.0408(8) Uani 1 1 d . A .
H8 H -0.3489 0.0864 1.1904 0.049 Uiso 1 1 calc R . .
C9 C -0.2448(3) 0.1564(3) 1.25301(19) 0.0381(8) Uani 1 1 d . . .
C16 C -0.1584(3) 0.1869(3) 1.24888(19) 0.0393(9) Uani 1 1 d . A .
H16 H -0.1257 0.2192 1.2916 0.047 Uiso 1 1 calc R . .
C17 C -0.1194(2) 0.1711(3) 1.18420(19) 0.0330(7) Uani 1 1 d . . .
H17 H -0.0607 0.1929 1.1830 0.040 Uiso 1 1 calc R A .
C18 C -0.06402(19) 0.1800(2) 1.02884(18) 0.0271(6) Uani 1 1 d . . .
H18 H -0.0427 0.2410 1.0611 0.033 Uiso 1 1 calc R . .
C19 C -0.03071(19) 0.1656(2) 0.96013(17) 0.0249(6) Uani 1 1 d . . .
C20 C 0.0366(2) 0.2401(2) 0.94104(18) 0.0280(7) Uani 1 1 d . . .
H20 H 0.0547 0.3027 0.9732 0.034 Uiso 1 1 calc R . .
C21 C 0.0752(2) 0.2237(2) 0.87842(18) 0.0280(7) Uani 1 1 d . . .
H21 H 0.1233 0.2704 0.8699 0.034 Uiso 1 1 calc R . .
C22 C 0.04514(19) 0.1372(2) 0.82450(17) 0.0253(6) Uani 1 1 d . . .
C23 C 0.08494(19) 0.1186(2) 0.75612(17) 0.0245(6) Uani 1 1 d . . .
C24 C 0.17055(19) 0.1484(2) 0.74341(17) 0.0269(6) Uani 1 1 d . . .
C25 C 0.20332(19) 0.1269(2) 0.67731(17) 0.0263(6) Uani 1 1 d . . .
H25 H 0.2613 0.1483 0.6722 0.032 Uiso 1 1 calc R . .
C26 C 0.15281(19) 0.0737(2) 0.61684(17) 0.0248(6) Uani 1 1 d . . .
C27 C 0.19187(19) 0.0517(2) 0.54703(17) 0.0245(6) Uani 1 1 d . B .
C28 C 0.25353(19) 0.1268(2) 0.52379(18) 0.0269(6) Uani 1 1 d . . .
H28 H 0.2686 0.1948 0.5519 0.032 Uiso 1 1 calc R . .
C29 C 0.2933(2) 0.1039(3) 0.46032(18) 0.0299(7) Uani 1 1 d . B .
H29 H 0.3350 0.1565 0.4456 0.036 Uiso 1 1 calc R . .
C30 C 0.2730(2) 0.0045(3) 0.41758(18) 0.0330(7) Uani 1 1 d . . .
C37 C 0.2111(2) -0.0690(3) 0.44039(19) 0.0369(8) Uani 1 1 d . B .
H37 H 0.1958 -0.1365 0.4119 0.044 Uiso 1 1 calc R . .
C38 C 0.1710(2) -0.0472(3) 0.50313(19) 0.0320(7) Uani 1 1 d . . .
H38 H 0.1287 -0.0996 0.5170 0.038 Uiso 1 1 calc R B .
C39 C 0.07034(19) 0.0402(2) 0.62758(17) 0.0260(6) Uani 1 1 d . . .
H39 H 0.0351 0.0035 0.5879 0.031 Uiso 1 1 calc R . .
C40 C 0.03702(19) 0.0588(2) 0.69567(17) 0.0262(6) Uani 1 1 d . . .
C41 C -0.04628(19) 0.0152(2) 0.70618(17) 0.0266(6) Uani 1 1 d . . .
H41 H -0.0815 -0.0166 0.6646 0.032 Uiso 1 1 calc R . .
C42 C -0.07667(19) 0.0176(2) 0.77306(17) 0.0259(6) Uani 1 1 d . . .
H42 H -0.1301 -0.0191 0.7788 0.031 Uiso 1 1 calc R . .
Cl1 Cl -0.15276(5) -0.12854(6) 0.88892(4) 0.02675(19) Uani 1 1 d . . .
Cl2 Cl 0.24660(5) 0.20692(8) 0.81255(4) 0.0391(2) Uani 1 1 d . . .
C10 C -0.2876(4) 0.1702(4) 1.3232(2) 0.0590(13) Uani 0.520(3) 1 d PD A 1
H10A H -0.2498 0.1380 1.3661 0.071 Uiso 0.520(3) 1 calc PR A 1
H10B H -0.3428 0.1269 1.3183 0.071 Uiso 0.520(3) 1 calc PR A 1
C11 C -0.3052(4) 0.2988(5) 1.3372(3) 0.0280(9) Uani 0.520(3) 1 d PD A 1
H11A H -0.3536 0.3294 1.3023 0.034 Uiso 0.520(3) 1 calc PR A 1
H11B H -0.2531 0.3472 1.3350 0.034 Uiso 0.520(3) 1 calc PR A 1
C12 C -0.3305(7) 0.2864(10) 1.4217(6) 0.0474(17) Uani 0.520(3) 1 d PDU A 1
H12A H -0.3322 0.2046 1.4377 0.057 Uiso 0.520(3) 1 calc PR A 1
H12B H -0.2911 0.3308 1.4581 0.057 Uiso 0.520(3) 1 calc PR A 1
C13 C -0.4193(4) 0.3391(6) 1.4094(3) 0.0334(10) Uani 0.520(3) 1 d PD A 1
H13A H -0.4522 0.2936 1.3692 0.040 Uiso 0.520(3) 1 calc PR A 1
H13B H -0.4119 0.4172 1.3886 0.040 Uiso 0.520(3) 1 calc PR A 1
C14 C -0.4781(4) 0.3532(6) 1.4702(4) 0.0364(10) Uani 0.520(3) 1 d PD A 1
H14A H -0.4939 0.2757 1.4877 0.044 Uiso 0.520(3) 1 calc PR A 1
H14B H -0.4461 0.3940 1.5131 0.044 Uiso 0.520(3) 1 calc PR A 1
C15 C -0.5598(4) 0.4194(7) 1.4448(4) 0.0443(12) Uani 0.520(3) 1 d PD A 1
H15A H -0.5449 0.4983 1.4311 0.066 Uiso 0.520(3) 1 calc PR A 1
H15B H -0.5966 0.4221 1.4854 0.066 Uiso 0.520(3) 1 calc PR A 1
H15C H -0.5910 0.3808 1.4013 0.066 Uiso 0.520(3) 1 calc PR A 1
C10S C -0.2876(4) 0.1702(4) 1.3232(2) 0.0590(13) Uani 0.480(3) 1 d PD A 2
H10C H -0.3506 0.1677 1.3073 0.071 Uiso 0.480(3) 1 calc PR A 2
H10D H -0.2737 0.0993 1.3528 0.071 Uiso 0.480(3) 1 calc PR A 2
C11S C -0.2744(4) 0.2639(6) 1.3745(4) 0.0280(9) Uani 0.480(3) 1 d PD A 2
H11C H -0.2620 0.3309 1.3432 0.034 Uiso 0.480(3) 1 calc PR A 2
H11D H -0.2190 0.2456 1.4050 0.034 Uiso 0.480(3) 1 calc PR A 2
C12S C -0.3294(8) 0.3114(11) 1.4283(7) 0.0474(17) Uani 0.480(3) 1 d PD A 2
H12C H -0.2940 0.3294 1.4761 0.057 Uiso 0.480(3) 1 calc PR A 2
H12D H -0.3576 0.3835 1.4084 0.057 Uiso 0.480(3) 1 calc PR A 2
C13S C -0.3939(4) 0.2262(6) 1.4400(4) 0.0334(10) Uani 0.480(3) 1 d PD A 2
H13C H -0.4031 0.2287 1.4935 0.040 Uiso 0.480(3) 1 calc PR A 2
H13D H -0.3696 0.1492 1.4306 0.040 Uiso 0.480(3) 1 calc PR A 2
C14S C -0.4819(4) 0.2350(6) 1.3942(4) 0.0364(10) Uani 0.480(3) 1 d PD A 2
H14C H -0.4743 0.2232 1.3409 0.044 Uiso 0.480(3) 1 calc PR A 2
H14D H -0.5188 0.1715 1.4092 0.044 Uiso 0.480(3) 1 calc PR A 2
C15S C -0.5286(5) 0.3474(7) 1.4015(5) 0.0443(12) Uani 0.480(3) 1 d PD A 2
H15D H -0.5334 0.3628 1.4543 0.066 Uiso 0.480(3) 1 calc PR A 2
H15E H -0.5866 0.3425 1.3739 0.066 Uiso 0.480(3) 1 calc PR A 2
H15F H -0.4964 0.4101 1.3809 0.066 Uiso 0.480(3) 1 calc PR A 2
C31 C 0.3114(7) -0.0311(13) 0.3553(8) 0.024(2) Uani 0.530(3) 1 d PD B 3
H31A H 0.3197 0.0374 0.3239 0.029 Uiso 0.530(3) 1 calc PR B 3
H31B H 0.2712 -0.0841 0.3254 0.029 Uiso 0.530(3) 1 calc PR B 3
C32 C 0.3983(4) -0.0918(5) 0.3734(3) 0.0281(9) Uani 0.530(3) 1 d PD B 3
H32A H 0.4331 -0.0495 0.4141 0.034 Uiso 0.530(3) 1 calc PR B 3
H32B H 0.3882 -0.1709 0.3915 0.034 Uiso 0.530(3) 1 calc PR B 3
C33 C 0.4488(4) -0.0991(5) 0.3066(3) 0.0299(9) Uani 0.530(3) 1 d PD B 3
H33A H 0.4606 -0.0197 0.2899 0.036 Uiso 0.530(3) 1 calc PR B 3
H33B H 0.4125 -0.1380 0.2652 0.036 Uiso 0.530(3) 1 calc PR B 3
C34 C 0.5347(6) -0.1640(9) 0.3214(7) 0.0283(12) Uani 0.530(3) 1 d PD B 3
H34A H 0.5657 -0.1360 0.3690 0.034 Uiso 0.530(3) 1 calc PR B 3
H34B H 0.5706 -0.1449 0.2811 0.034 Uiso 0.530(3) 1 calc PR B 3
C35 C 0.5258(4) -0.2955(5) 0.3256(4) 0.0277(11) Uani 0.530(3) 1 d PD B 3
H35A H 0.4886 -0.3150 0.3648 0.033 Uiso 0.530(3) 1 calc PR B 3
H35B H 0.4969 -0.3243 0.2774 0.033 Uiso 0.530(3) 1 calc PR B 3
C36 C 0.6115(4) -0.3558(5) 0.3426(4) 0.0334(10) Uani 0.530(3) 1 d PD B 3
H36A H 0.6489 -0.3362 0.3043 0.050 Uiso 0.530(3) 1 calc PR B 3
H36B H 0.6023 -0.4396 0.3430 0.050 Uiso 0.530(3) 1 calc PR B 3
H36C H 0.6390 -0.3309 0.3917 0.050 Uiso 0.530(3) 1 calc PR B 3
C31S C 0.3236(7) -0.0087(16) 0.3423(10) 0.024(2) Uani 0.470(3) 1 d PD B 4
H31C H 0.3221 -0.0913 0.3278 0.029 Uiso 0.470(3) 1 calc PR B 4
H31D H 0.2902 0.0346 0.3012 0.029 Uiso 0.470(3) 1 calc PR B 4
C32S C 0.4176(4) 0.0320(6) 0.3476(4) 0.0281(9) Uani 0.470(3) 1 d PD B 4
H32C H 0.4188 0.1163 0.3570 0.034 Uiso 0.470(3) 1 calc PR B 4
H32D H 0.4388 0.0192 0.2985 0.034 Uiso 0.470(3) 1 calc PR B 4
C33S C 0.4811(4) -0.0260(5) 0.4076(4) 0.0299(9) Uani 0.470(3) 1 d PD B 4
H33C H 0.5365 0.0169 0.4119 0.036 Uiso 0.470(3) 1 calc PR B 4
H33D H 0.4576 -0.0200 0.4563 0.036 Uiso 0.470(3) 1 calc PR B 4
C34S C 0.4991(4) -0.1531(5) 0.3924(4) 0.0283(12) Uani 0.470(3) 1 d PD B 4
H34C H 0.5329 -0.1869 0.4371 0.034 Uiso 0.470(3) 1 calc PR B 4
H34D H 0.4434 -0.1951 0.3840 0.034 Uiso 0.470(3) 1 calc PR B 4
C35S C 0.5483(7) -0.1711(10) 0.3251(8) 0.0277(11) Uani 0.470(3) 1 d PD B 4
H35C H 0.6007 -0.1219 0.3303 0.033 Uiso 0.470(3) 1 calc PR B 4
H35D H 0.5115 -0.1469 0.2792 0.033 Uiso 0.470(3) 1 calc PR B 4
C36S C 0.5749(5) -0.2975(6) 0.3173(4) 0.0334(10) Uani 0.470(3) 1 d PD B 4
H36D H 0.6087 -0.3229 0.3637 0.050 Uiso 0.470(3) 1 calc PR B 4
H36E H 0.6099 -0.3049 0.2757 0.050 Uiso 0.470(3) 1 calc PR B 4
H36F H 0.5230 -0.3456 0.3076 0.050 Uiso 0.470(3) 1 calc PR B 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 C22 1.410(4) . ?
C1 C42 1.434(4) . ?
C1 C2 1.452(4) . ?
C2 C3 1.421(4) . ?
C2 C19 1.426(4) . ?
C3 C4 1.361(4) . ?
C3 Cl1 1.750(3) . ?
C4 C5 1.413(4) . ?
C4 H4 0.9500 . ?
C5 C18 1.382(5) . ?
C5 C6 1.484(5) . ?
C6 C7 1.386(5) . ?
C6 C17 1.392(4) . ?
C7 C8 1.382(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(5) . ?
C8 H8 0.9500 . ?
C9 C16 1.400(6) . ?
C9 C10 1.504(5) . ?
C16 C17 1.387(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.406(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.429(4) . ?
C20 C21 1.351(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.435(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.458(4) . ?
C23 C24 1.421(4) . ?
C23 C40 1.426(4) . ?
C24 C25 1.371(4) . ?
C24 Cl2 1.753(3) . ?
C25 C26 1.410(4) . ?
C25 H25 0.9500 . ?
C26 C39 1.376(4) . ?
C26 C27 1.481(4) . ?
C27 C28 1.394(4) . ?
C27 C38 1.407(4) . ?
C28 C29 1.387(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(4) . ?
C29 H29 0.9500 . ?
C30 C37 1.383(5) . ?
C30 C31 1.393(16) . ?
C30 C31S 1.652(18) . ?
C37 C38 1.376(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.403(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.424(4) . ?
C41 C42 1.345(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C10 C11 1.539(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.622(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.504(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.516(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.511(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11S C12S 1.472(11) . ?
C11S H11C 0.9900 . ?
C11S H11D 0.9900 . ?
C12S C13S 1.439(11) . ?
C12S H12C 0.9900 . ?
C12S H12D 0.9900 . ?
C13S C14S 1.519(8) . ?
C13S H13C 0.9900 . ?
C13S H13D 0.9900 . ?
C14S C15S 1.503(9) . ?
C14S H14C 0.9900 . ?
C14S H14D 0.9900 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
C15S H15F 0.9800 . ?
C31 C32 1.526(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.514(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.529(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.530(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.505(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C31S C32S 1.530(11) . ?
C31S H31C 0.9900 . ?
C31S H31D 0.9900 . ?
C32S C33S 1.533(8) . ?
C32S H32C 0.9900 . ?
C32S H32D 0.9900 . ?
C33S C34S 1.528(8) . ?
C33S H33C 0.9900 . ?
C33S H33D 0.9900 . ?
C34S C35S 1.522(12) . ?
C34S H34C 0.9900 . ?
C34S H34D 0.9900 . ?
C35S C36S 1.531(10) . ?
C35S H35C 0.9900 . ?
C35S H35D 0.9900 . ?
C36S H36D 0.9800 . ?
C36S H36E 0.9800 . ?
C36S H36F 0.9800 . ?

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
C22 C1 C42 118.4(3) . . ?
C22 C1 C2 119.7(3) . . ?
C42 C1 C2 121.7(3) . . ?
C3 C2 C19 114.5(3) . . ?
C3 C2 C1 126.8(3) . . ?
C19 C2 C1 118.7(3) . . ?
C4 C3 C2 122.9(3) . . ?
C4 C3 Cl1 114.8(2) . . ?
C2 C3 Cl1 121.9(2) . . ?
C3 C4 C5 122.0(3) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C18 C5 C4 116.9(3) . . ?
C18 C5 C6 122.8(3) . . ?
C4 C5 C6 120.3(3) . . ?
C7 C6 C17 118.6(3) . . ?
C7 C6 C5 120.0(3) . . ?
C17 C6 C5 121.4(3) . . ?
C8 C7 C6 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 121.2(4) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C16 117.2(3) . . ?
C8 C9 C10 120.1(4) . . ?
C16 C9 C10 122.7(4) . . ?
C17 C16 C9 121.9(3) . . ?
C17 C16 H16 119.1 . . ?
C9 C16 H16 119.1 . . ?
C16 C17 C6 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C6 C17 H17 120.1 . . ?
C5 C18 C19 121.6(3) . . ?
C5 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C2 121.8(3) . . ?
C18 C19 C20 119.7(3) . . ?
C2 C19 C20 118.5(3) . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 121.4(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C1 C22 C21 118.1(3) . . ?
C1 C22 C23 119.1(3) . . ?
C21 C22 C23 122.6(3) . . ?
C24 C23 C40 114.4(3) . . ?
C24 C23 C22 126.8(3) . . ?
C40 C23 C22 118.8(3) . . ?
C25 C24 C23 123.1(3) . . ?
C25 C24 Cl2 113.5(2) . . ?
C23 C24 Cl2 123.3(2) . . ?
C24 C25 C26 121.4(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C39 C26 C25 117.4(3) . . ?
C39 C26 C27 123.5(3) . . ?
C25 C26 C27 119.0(3) . . ?
C28 C27 C38 117.4(3) . . ?
C28 C27 C26 120.8(3) . . ?
C38 C27 C26 121.8(3) . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C37 C30 C31 115.8(6) . . ?
C37 C30 C29 117.5(3) . . ?
C31 C30 C29 126.6(6) . . ?
C37 C30 C31S 127.0(7) . . ?
C31 C30 C31S 12.0(11) . . ?
C29 C30 C31S 115.4(7) . . ?
C38 C37 C30 121.9(3) . . ?
C38 C37 H37 119.0 . . ?
C30 C37 H37 119.0 . . ?
C37 C38 C27 120.9(3) . . ?
C37 C38 H38 119.5 . . ?
C27 C38 H38 119.5 . . ?
C26 C39 C40 121.7(3) . . ?
C26 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C41 119.7(3) . . ?
C39 C40 C23 121.9(3) . . ?
C41 C40 C23 118.3(3) . . ?
C42 C41 C40 122.1(3) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C41 C42 C1 121.2(3) . . ?
C41 C42 H42 119.4 . . ?
C1 C42 H42 119.4 . . ?
C9 C10 C11 110.2(4) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 97.8(5) . . ?
C10 C11 H11A 112.2 . . ?
C12 C11 H11A 112.2 . . ?
C10 C11 H11B 112.2 . . ?
C12 C11 H11B 112.2 . . ?
H11A C11 H11B 109.8 . . ?
C13 C12 C11 98.3(8) . . ?
C13 C12 H12A 112.1 . . ?
C11 C12 H12A 112.1 . . ?
C13 C12 H12B 112.1 . . ?
C11 C12 H12B 112.1 . . ?
H12A C12 H12B 109.7 . . ?
C12 C13 C14 123.9(6) . . ?
C12 C13 H13A 106.3 . . ?
C14 C13 H13A 106.3 . . ?
C12 C13 H13B 106.3 . . ?
C14 C13 H13B 106.3 . . ?
H13A C13 H13B 106.4 . . ?
C15 C14 C13 113.1(6) . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C12S C11S H11C 104.4 . . ?
C12S C11S H11D 104.4 . . ?
H11C C11S H11D 105.6 . . ?
C13S C12S C11S 108.1(8) . . ?
C13S C12S H12C 110.1 . . ?
C11S C12S H12C 110.1 . . ?
C13S C12S H12D 110.1 . . ?
C11S C12S H12D 110.1 . . ?
H12C C12S H12D 108.4 . . ?
C12S C13S C14S 118.3(8) . . ?
C12S C13S H13C 107.7 . . ?
C14S C13S H13C 107.7 . . ?
C12S C13S H13D 107.7 . . ?
C14S C13S H13D 107.7 . . ?
H13C C13S H13D 107.1 . . ?
C15S C14S C13S 115.2(6) . . ?
C15S C14S H14C 108.5 . . ?
C13S C14S H14C 108.5 . . ?
C15S C14S H14D 108.5 . . ?
C13S C14S H14D 108.5 . . ?
H14C C14S H14D 107.5 . . ?
C14S C15S H15D 109.5 . . ?
C14S C15S H15E 109.5 . . ?
H15D C15S H15E 109.5 . . ?
C14S C15S H15F 109.5 . . ?
H15D C15S H15F 109.5 . . ?
H15E C15S H15F 109.5 . . ?
C30 C31 C32 114.6(9) . . ?
C30 C31 H31A 108.6 . . ?
C32 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
C32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C31 112.7(6) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 C34 114.4(6) . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 C35 114.5(7) . . ?
C33 C34 H34A 108.6 . . ?
C35 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
C35 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C36 C35 C34 112.9(5) . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C32S C31S C30 117.6(13) . . ?
C32S C31S H31C 107.9 . . ?
C30 C31S H31C 107.9 . . ?
C32S C31S H31D 107.9 . . ?
C30 C31S H31D 107.9 . . ?
H31C C31S H31D 107.2 . . ?
C31S C32S C33S 116.3(7) . . ?
C31S C32S H32C 108.2 . . ?
C33S C32S H32C 108.2 . . ?
C31S C32S H32D 108.2 . . ?
C33S C32S H32D 108.2 . . ?
H32C C32S H32D 107.4 . . ?
C34S C33S C32S 114.2(5) . . ?
C34S C33S H33C 108.7 . . ?
C32S C33S H33C 108.7 . . ?
C34S C33S H33D 108.7 . . ?
C32S C33S H33D 108.7 . . ?
H33C C33S H33D 107.6 . . ?
C35S C34S C33S 113.2(6) . . ?
C35S C34S H34C 108.9 . . ?
C33S C34S H34C 108.9 . . ?
C35S C34S H34D 108.9 . . ?
C33S C34S H34D 108.9 . . ?
H34C C34S H34D 107.8 . . ?
C34S C35S C36S 111.7(9) . . ?
C34S C35S H35C 109.3 . . ?
C36S C35S H35C 109.3 . . ?
C34S C35S H35D 109.3 . . ?
C36S C35S H35D 109.3 . . ?
H35C C35S H35D 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 C1 C2 C3 -163.2(3) . . . . ?
C42 C1 C2 C3 23.0(4) . . . . ?
C22 C1 C2 C19 14.9(4) . . . . ?
C42 C1 C2 C19 -158.9(3) . . . . ?
C19 C2 C3 C4 5.7(4) . . . . ?
C1 C2 C3 C4 -176.1(3) . . . . ?
C19 C2 C3 Cl1 -167.5(2) . . . . ?
C1 C2 C3 Cl1 10.8(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
Cl1 C3 C4 C5 173.3(2) . . . . ?
C3 C4 C5 C18 -4.5(4) . . . . ?
C3 C4 C5 C6 176.2(3) . . . . ?
C18 C5 C6 C7 147.5(3) . . . . ?
C4 C5 C6 C7 -33.3(4) . . . . ?
C18 C5 C6 C17 -31.1(4) . . . . ?
C4 C5 C6 C17 148.1(3) . . . . ?
C17 C6 C7 C8 -0.5(5) . . . . ?
C5 C6 C7 C8 -179.1(3) . . . . ?
C6 C7 C8 C9 0.7(6) . . . . ?
C7 C8 C9 C16 -0.6(5) . . . . ?
C7 C8 C9 C10 -178.8(3) . . . . ?
C8 C9 C16 C17 0.4(5) . . . . ?
C10 C9 C16 C17 178.5(3) . . . . ?
C9 C16 C17 C6 -0.2(5) . . . . ?
C7 C6 C17 C16 0.3(4) . . . . ?
C5 C6 C17 C16 178.9(3) . . . . ?
C4 C5 C18 C19 3.5(4) . . . . ?
C6 C5 C18 C19 -177.2(3) . . . . ?
C5 C18 C19 C2 2.2(4) . . . . ?
C5 C18 C19 C20 -177.8(3) . . . . ?
C3 C2 C19 C18 -6.6(4) . . . . ?
C1 C2 C19 C18 175.0(2) . . . . ?
C3 C2 C19 C20 173.4(2) . . . . ?
C1 C2 C19 C20 -5.0(4) . . . . ?
C18 C19 C20 C21 174.7(3) . . . . ?
C2 C19 C20 C21 -5.3(4) . . . . ?
C19 C20 C21 C22 5.8(4) . . . . ?
C42 C1 C22 C21 159.5(3) . . . . ?
C2 C1 C22 C21 -14.4(4) . . . . ?
C42 C1 C22 C23 -15.7(4) . . . . ?
C2 C1 C22 C23 170.3(2) . . . . ?
C20 C21 C22 C1 4.2(4) . . . . ?
C20 C21 C22 C23 179.3(3) . . . . ?
C1 C22 C23 C24 -161.9(3) . . . . ?
C21 C22 C23 C24 23.1(4) . . . . ?
C1 C22 C23 C40 14.3(4) . . . . ?
C21 C22 C23 C40 -160.7(3) . . . . ?
C40 C23 C24 C25 3.1(4) . . . . ?
C22 C23 C24 C25 179.4(3) . . . . ?
C40 C23 C24 Cl2 -172.3(2) . . . . ?
C22 C23 C24 Cl2 4.0(4) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
Cl2 C24 C25 C26 176.3(2) . . . . ?
C24 C25 C26 C39 -2.4(4) . . . . ?
C24 C25 C26 C27 -179.5(3) . . . . ?
C39 C26 C27 C28 150.1(3) . . . . ?
C25 C26 C27 C28 -33.0(4) . . . . ?
C39 C26 C27 C38 -32.3(4) . . . . ?
C25 C26 C27 C38 144.6(3) . . . . ?
C38 C27 C28 C29 -0.7(4) . . . . ?
C26 C27 C28 C29 177.0(3) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C28 C29 C30 C37 0.9(4) . . . . ?
C28 C29 C30 C31 -176.5(6) . . . . ?
C28 C29 C30 C31S 178.3(6) . . . . ?
C31 C30 C37 C38 176.9(6) . . . . ?
C29 C30 C37 C38 -0.7(4) . . . . ?
C31S C30 C37 C38 -177.8(6) . . . . ?
C30 C37 C38 C27 -0.1(5) . . . . ?
C28 C27 C38 C37 0.9(4) . . . . ?
C26 C27 C38 C37 -176.8(3) . . . . ?
C25 C26 C39 C40 0.5(4) . . . . ?
C27 C26 C39 C40 177.5(3) . . . . ?
C26 C39 C40 C41 -175.4(3) . . . . ?
C26 C39 C40 C23 3.3(4) . . . . ?
C24 C23 C40 C39 -4.9(4) . . . . ?
C22 C23 C40 C39 178.4(2) . . . . ?
C24 C23 C40 C41 173.8(2) . . . . ?
C22 C23 C40 C41 -2.9(4) . . . . ?
C39 C40 C41 C42 171.4(3) . . . . ?
C23 C40 C41 C42 -7.4(4) . . . . ?
C40 C41 C42 C1 6.0(4) . . . . ?
C22 C1 C42 C41 5.8(4) . . . . ?
C2 C1 C42 C41 179.6(3) . . . . ?
C8 C9 C10 C11 -108.9(5) . . . . ?
C16 C9 C10 C11 73.0(5) . . . . ?
C9 C10 C11 C12 -168.6(5) . . . . ?
C10 C11 C12 C13 -122.5(6) . . . . ?
C11 C12 C13 C14 -179.7(6) . . . . ?
C12 C13 C14 C15 174.2(8) . . . . ?
C11S C12S C13S C14S -95.3(10) . . . . ?
C12S C13S C14S C15S -57.4(10) . . . . ?
C37 C30 C31 C32 -97.2(9) . . . . ?
C29 C30 C31 C32 80.1(10) . . . . ?
C31S C30 C31 C32 104(5) . . . . ?
C30 C31 C32 C33 -164.1(7) . . . . ?
C31 C32 C33 C34 -177.5(9) . . . . ?
C32 C33 C34 C35 75.1(9) . . . . ?
C33 C34 C35 C36 -178.2(7) . . . . ?
C37 C30 C31S C32S -145.9(8) . . . . ?
C31 C30 C31S C32S -122(5) . . . . ?
C29 C30 C31S C32S 36.9(12) . . . . ?
C30 C31S C32S C33S 58.5(14) . . . . ?
C31S C32S C33S C34S 68.8(12) . . . . ?
C32S C33S C34S C35S 67.4(8) . . . . ?
C33S C34S C35S C36S 172.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_s4084na
_database_code_depnum_ccdc_archive 'CCDC 1029715'
_audit_update_record             
;
2014-10-17 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------# 

_audit_creation_date             
; 
'Fri Aug 08 13:28:26 2014' 
;
_audit_creation_method           
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_chemical_formula_sum            'C20 H8 Cl2 F6'
_chemical_formula_weight         433.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


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

_cell_length_a                   8.5128(3)
_cell_length_b                   11.4844(5)
_cell_length_c                   13.1495(5)
_cell_angle_alpha                97.590(3)
_cell_angle_beta                 96.803(3)
_cell_angle_gamma                103.045(3)
_cell_volume                     1226.69(9)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    4.224
_diffrn_ambient_temperature      100(2)
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         74.63
_reflns_number_total             4698
_reflns_number_gt                4361
_reflns_threshold_expression     >2sigma(I)
_cell_measurement_reflns_used    7255
_cell_measurement_theta_min      3.4287
_cell_measurement_theta_max      74.4629
_exptl_crystal_description       cuboid
_exptl_crystal_colour            white
_exptl_absorpt_correction_T_min  0.66534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_reflns_number            8880
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_orient_matrix_UB_11      -0.1621642000
_diffrn_orient_matrix_UB_12      -0.0339469000
_diffrn_orient_matrix_UB_13      -0.0754939000
_diffrn_orient_matrix_UB_21      -0.0408101000
_diffrn_orient_matrix_UB_22      -0.1261777000
_diffrn_orient_matrix_UB_23      0.0324232000
_diffrn_orient_matrix_UB_31      -0.0858978000
_diffrn_orient_matrix_UB_32      0.0491183000
_diffrn_orient_matrix_UB_33      0.0869269000
_diffrn_measurement_details      
; 
#__ type_ start__ end____ width___ exp.time_ 
  1 omega   86.58  268.93   1.1997    6.0000 
omega____ theta____ kappa____ phi______ frames 
    -      113.0000   73.8669  219.2088 152 
  
#__ type_ start__ end____ width___ exp.time_ 
  2 omega   84.15  238.91   1.1997    6.0000 
omega____ theta____ kappa____ phi______ frames 
    -      111.0000   73.8669   69.2094 129 
  
#__ type_ start__ end____ width___ exp.time_ 
  3 phi    124.45  326.15   1.2006    6.0000 
omega____ theta____ kappa____ phi______ frames 
 161.4694  110.0000   73.8669     -     168 
  
#__ type_ start__ end____ width___ exp.time_ 
  4 omega   94.08  246.48   1.2000    6.0000 
omega____ theta____ kappa____ phi______ frames 
    -      112.0000   73.8669    4.2094 127 
  
#__ type_ start__ end____ width___ exp.time_ 
  5 omega  -62.04   57.96   1.2000    0.7200 
omega____ theta____ kappa____ phi______ frames 
    -      -45.0000   73.8669  289.2094 100 
  
#__ type_ start__ end____ width___ exp.time_ 
  6 omega   83.89  190.66   1.1997    6.0000 
omega____ theta____ kappa____ phi______ frames 
    -      110.0000   73.8669  109.2094 89 
  
#__ type_ start__ end____ width___ exp.time_ 
  7 phi    156.11  306.19   1.2006    3.0000 
omega____ theta____ kappa____ phi______ frames 
 111.2994  -40.0000   73.8669     -     125 
  
#__ type_ start__ end____ width___ exp.time_ 
  8 omega  124.43  227.63   1.2000    6.0000 
omega____ theta____ kappa____ phi______ frames 
    -      110.0000   73.8669  314.2094 86 
  
#__ type_ start__ end____ width___ exp.time_ 
  9 omega  -67.84   47.39   1.2003    3.0000 
omega____ theta____ kappa____ phi______ frames 
    -      -57.0000   73.8669   39.2088 96 
  
#__ type_ start__ end____ width___ exp.time_ 
 10 omega  163.61  268.04   1.2003    6.0000 
omega____ theta____ kappa____ phi______ frames 
    -      112.0000   73.8669  149.2088 87 
  
#__ type_ start__ end____ width___ exp.time_ 
 11 omega   94.28  169.88   1.2000    6.0000 
omega____ theta____ kappa____ phi______ frames 
    -      113.0000   73.8669  -25.7900 63 
  
#__ type_ start__ end____ width___ exp.time_ 
 12 omega   55.01  128.21   1.2000    3.0000 
omega____ theta____ kappa____ phi______ frames 
    -       55.5000   73.8669  184.2094 61 
  
;
_diffrn_measurement_method       'ω and π scans'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_cell_setting           triclinic
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0462P)²+0.7853P] where P=(Fo²+2Fc²)/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         4698
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
C1 C -0.1579(2) 0.18274(15) 0.58660(13) 0.0175(3) Uani 1 1 d . . .
C2 C -0.2622(2) 0.25540(15) 0.61425(13) 0.0171(3) Uani 1 1 d . . .
H2 H -0.3716 0.2357 0.5797 0.021 Uiso 1 1 calc R . .
C3 C -0.2082(2) 0.35506(15) 0.69099(13) 0.0157(3) Uani 1 1 d . . .
C4 C -0.0457(2) 0.38912(14) 0.74726(12) 0.0142(3) Uani 1 1 d . . .
C5 C 0.02244(19) 0.49165(14) 0.83086(12) 0.0144(3) Uani 1 1 d . . .
C6 C -0.0774(2) 0.55351(15) 0.88585(13) 0.0156(3) Uani 1 1 d . . .
H6 H -0.1923 0.5305 0.8650 0.019 Uiso 1 1 calc R . .
C7 C -0.0129(2) 0.64437(15) 0.96709(13) 0.0160(3) Uani 1 1 d . . .
H7 H -0.0837 0.6784 1.0058 0.019 Uiso 1 1 calc R . .
C8 C 0.1592(2) 0.68969(15) 0.99549(13) 0.0151(3) Uani 1 1 d . . .
C9 C 0.2210(2) 0.78849(15) 1.07739(13) 0.0168(3) Uani 1 1 d . . .
H9 H 0.1484 0.8208 1.1158 0.020 Uiso 1 1 calc R . .
C10 C 0.3860(2) 0.83755(15) 1.10127(13) 0.0177(3) Uani 1 1 d . . .
C11 C 0.4926(2) 0.79432(16) 1.04133(13) 0.0190(3) Uani 1 1 d . . .
H11 H 0.6061 0.8319 1.0553 0.023 Uiso 1 1 calc R . .
C12 C 0.4329(2) 0.69771(15) 0.96245(13) 0.0166(3) Uani 1 1 d . . .
C13 C 0.2641(2) 0.63516(15) 0.94016(12) 0.0149(3) Uani 1 1 d . . .
C14 C 0.1937(2) 0.52525(15) 0.86504(12) 0.0149(3) Uani 1 1 d . . .
C15 C 0.2893(2) 0.44339(15) 0.83366(13) 0.0171(3) Uani 1 1 d . . .
H15 H 0.4016 0.4613 0.8622 0.021 Uiso 1 1 calc R . .
C16 C 0.2235(2) 0.34104(16) 0.76429(13) 0.0184(3) Uani 1 1 d . . .
H16 H 0.2889 0.2863 0.7477 0.022 Uiso 1 1 calc R . .
C17 C 0.0572(2) 0.31349(15) 0.71533(13) 0.0161(3) Uani 1 1 d . . .
C18 C 0.0008(2) 0.21165(15) 0.63608(13) 0.0177(3) Uani 1 1 d . . .
H18 H 0.0725 0.1630 0.6169 0.021 Uiso 1 1 calc R . .
C19 C -0.2231(2) 0.07068(18) 0.50158(14) 0.0216(4) Uani 1 1 d . . .
C20 C 0.4558(2) 0.94505(17) 1.18709(15) 0.0228(4) Uani 1 1 d . . .
C21 C 0.9972(2) 0.17166(15) 0.24578(13) 0.0174(3) Uani 1 1 d . . .
C22 C 1.1471(2) 0.20964(16) 0.31225(14) 0.0198(3) Uani 1 1 d . . .
H22 H 1.2323 0.1709 0.3005 0.024 Uiso 1 1 calc R . .
C23 C 1.1714(2) 0.30249(15) 0.39415(14) 0.0179(3) Uani 1 1 d . . .
C24 C 1.0513(2) 0.36868(15) 0.41433(12) 0.0153(3) Uani 1 1 d . . .
C25 C 1.0682(2) 0.47535(15) 0.49328(12) 0.0153(3) Uani 1 1 d . . .
C26 C 0.7790(2) 0.46605(16) 0.44331(13) 0.0183(3) Uani 1 1 d . . .
H26 H 0.6850 0.4941 0.4553 0.022 Uiso 1 1 calc R . .
C27 C 0.7647(2) 0.37153(16) 0.36664(13) 0.0186(3) Uani 1 1 d . . .
H27 H 0.6619 0.3374 0.3242 0.022 Uiso 1 1 calc R . .
C28 C 0.8988(2) 0.32214(15) 0.34797(12) 0.0155(3) Uani 1 1 d . . .
C29 C 0.8738(2) 0.22520(15) 0.26451(13) 0.0167(3) Uani 1 1 d . . .
H29 H 0.7706 0.1974 0.2214 0.020 Uiso 1 1 calc R . .
C30 C 0.9743(2) 0.06682(16) 0.15793(15) 0.0216(4) Uani 1 1 d . . .
Cl1 Cl -0.35370(5) 0.43911(4) 0.70557(3) 0.02150(11) Uani 1 1 d . . .
Cl2 Cl 0.57506(5) 0.66784(4) 0.88358(3) 0.02290(11) Uani 1 1 d . . .
Cl3 Cl 1.36025(5) 0.32512(4) 0.47274(4) 0.03154(13) Uani 1 1 d . . .
F1 F -0.11114(14) 0.05794(10) 0.44177(8) 0.0258(2) Uani 1 1 d . . .
F2 F -0.35425(15) 0.08160(12) 0.44229(10) 0.0364(3) Uani 1 1 d . . .
F3 F -0.26187(18) -0.02883(10) 0.54285(9) 0.0367(3) Uani 1 1 d . . .
F4 F 0.59072(16) 0.93290(12) 1.24235(9) 0.0381(3) Uani 1 1 d . . .
F5 F 0.35019(15) 0.96217(10) 1.25025(9) 0.0301(3) Uani 1 1 d . . .
F6 F 0.49861(16) 1.04786(10) 1.14734(9) 0.0334(3) Uani 1 1 d . . .
F7 F 1.09616(15) 0.08298(11) 0.10307(9) 0.0355(3) Uani 1 1 d . . .
F8 F 0.83558(14) 0.05055(10) 0.09361(8) 0.0269(2) Uani 1 1 d . . .
F9 F 0.96969(16) -0.03746(10) 0.19453(9) 0.0318(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C18 1.375(2) . ?
C1 C2 1.396(2) . ?
C1 C19 1.538(2) . ?
C2 C3 1.374(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.433(2) . ?
C3 Cl1 1.7462(17) . ?
C4 C17 1.425(2) . ?
C4 C5 1.459(2) . ?
C5 C14 1.422(2) . ?
C5 C6 1.425(2) . ?
C6 C7 1.356(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.425(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(2) . ?
C8 C13 1.416(2) . ?
C9 C10 1.371(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(3) . ?
C10 C20 1.514(2) . ?
C11 C12 1.372(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.430(2) . ?
C12 Cl2 1.7460(17) . ?
C13 C14 1.455(2) . ?
C14 C15 1.428(2) . ?
C15 C16 1.351(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.431(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.411(2) . ?
C18 H18 0.9500 . ?
C19 F3 1.321(2) . ?
C19 F2 1.324(2) . ?
C19 F1 1.326(2) . ?
C20 F5 1.323(2) . ?
C20 F4 1.330(2) . ?
C20 F6 1.347(2) . ?
C21 C29 1.362(2) . ?
C21 C22 1.402(2) . ?
C21 C30 1.515(2) . ?
C22 C23 1.373(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.434(2) . ?
C23 Cl3 1.7512(17) . ?
C24 C28 1.424(2) . ?
C24 C25 1.466(2) . ?
C25 C25 1.421(3) 2_766 ?
C25 C26 1.428(2) 2_766 ?
C26 C27 1.353(2) . ?
C26 C25 1.428(2) 2_766 ?
C26 H26 0.9500 . ?
C27 C28 1.417(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.416(2) . ?
C29 H29 0.9500 . ?
C30 F7 1.325(2) . ?
C30 F8 1.329(2) . ?
C30 F9 1.343(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
C18 C1 C2 119.71(15) . . ?
C18 C1 C19 121.01(16) . . ?
C2 C1 C19 119.27(15) . . ?
C3 C2 C1 120.63(16) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 122.68(16) . . ?
C2 C3 Cl1 112.78(13) . . ?
C4 C3 Cl1 124.41(13) . . ?
C17 C4 C3 114.73(15) . . ?
C17 C4 C5 118.40(15) . . ?
C3 C4 C5 126.87(15) . . ?
C14 C5 C6 118.22(15) . . ?
C14 C5 C4 119.10(15) . . ?
C6 C5 C4 122.47(15) . . ?
C7 C6 C5 121.83(15) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 121.24(16) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C13 121.62(15) . . ?
C9 C8 C7 119.32(15) . . ?
C13 C8 C7 119.06(15) . . ?
C10 C9 C8 119.82(16) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.19(16) . . ?
C9 C10 C20 121.09(16) . . ?
C11 C10 C20 118.56(15) . . ?
C12 C11 C10 119.95(16) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 122.46(16) . . ?
C11 C12 Cl2 114.49(13) . . ?
C13 C12 Cl2 122.72(13) . . ?
C8 C13 C12 115.27(15) . . ?
C8 C13 C14 118.85(15) . . ?
C12 C13 C14 125.86(15) . . ?
C5 C14 C15 118.91(15) . . ?
C5 C14 C13 119.19(15) . . ?
C15 C14 C13 121.52(15) . . ?
C16 C15 C14 121.42(15) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 121.26(16) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C4 122.12(15) . . ?
C18 C17 C16 118.36(16) . . ?
C4 C17 C16 119.51(15) . . ?
C1 C18 C17 120.11(16) . . ?
C1 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
F3 C19 F2 108.73(16) . . ?
F3 C19 F1 107.94(16) . . ?
F2 C19 F1 108.29(15) . . ?
F3 C19 C1 110.87(14) . . ?
F2 C19 C1 110.36(15) . . ?
F1 C19 C1 110.57(15) . . ?
F5 C20 F4 109.07(16) . . ?
F5 C20 F6 106.76(15) . . ?
F4 C20 F6 106.32(15) . . ?
F5 C20 C10 112.53(15) . . ?
F4 C20 C10 111.14(15) . . ?
F6 C20 C10 110.73(15) . . ?
C29 C21 C22 119.63(16) . . ?
C29 C21 C30 121.67(15) . . ?
C22 C21 C30 118.61(16) . . ?
C23 C22 C21 120.39(16) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 123.08(15) . . ?
C22 C23 Cl3 112.26(13) . . ?
C24 C23 Cl3 124.61(13) . . ?
C28 C24 C23 114.00(15) . . ?
C28 C24 C25 118.06(15) . . ?
C23 C24 C25 127.94(15) . . ?
C25 C25 C26 118.31(19) 2_766 2_766 ?
C25 C25 C24 120.16(18) 2_766 . ?
C26 C25 C24 121.51(15) 2_766 . ?
C27 C26 C25 121.71(16) . 2_766 ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 2_766 . ?
C26 C27 C28 121.78(15) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 117.99(15) . . ?
C29 C28 C24 122.41(16) . . ?
C27 C28 C24 119.58(15) . . ?
C21 C29 C28 120.23(15) . . ?
C21 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
F7 C30 F8 108.21(15) . . ?
F7 C30 F9 106.88(16) . . ?
F8 C30 F9 106.80(14) . . ?
F7 C30 C21 111.53(14) . . ?
F8 C30 C21 112.13(15) . . ?
F9 C30 C21 111.02(15) . . ?

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
C18 C1 C2 C3 -0.5(2) . . . . ?
C19 C1 C2 C3 179.03(15) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C1 C2 C3 Cl1 175.25(13) . . . . ?
C2 C3 C4 C17 1.7(2) . . . . ?
Cl1 C3 C4 C17 -173.90(12) . . . . ?
C2 C3 C4 C5 -178.94(16) . . . . ?
Cl1 C3 C4 C5 5.4(2) . . . . ?
C17 C4 C5 C14 10.8(2) . . . . ?
C3 C4 C5 C14 -168.50(15) . . . . ?
C17 C4 C5 C6 -163.78(15) . . . . ?
C3 C4 C5 C6 16.9(3) . . . . ?
C14 C5 C6 C7 1.7(2) . . . . ?
C4 C5 C6 C7 176.33(15) . . . . ?
C5 C6 C7 C8 5.7(3) . . . . ?
C6 C7 C8 C9 176.85(15) . . . . ?
C6 C7 C8 C13 -2.6(2) . . . . ?
C13 C8 C9 C10 3.3(2) . . . . ?
C7 C8 C9 C10 -176.07(16) . . . . ?
C8 C9 C10 C11 3.4(3) . . . . ?
C8 C9 C10 C20 178.73(15) . . . . ?
C9 C10 C11 C12 -4.0(3) . . . . ?
C20 C10 C11 C12 -179.46(16) . . . . ?
C10 C11 C12 C13 -2.1(3) . . . . ?
C10 C11 C12 Cl2 171.49(13) . . . . ?
C9 C8 C13 C12 -8.8(2) . . . . ?
C7 C8 C13 C12 170.56(15) . . . . ?
C9 C8 C13 C14 172.93(15) . . . . ?
C7 C8 C13 C14 -7.7(2) . . . . ?
C11 C12 C13 C8 8.3(2) . . . . ?
Cl2 C12 C13 C8 -164.79(12) . . . . ?
C11 C12 C13 C14 -173.62(16) . . . . ?
Cl2 C12 C13 C14 13.3(2) . . . . ?
C6 C5 C14 C15 161.18(15) . . . . ?
C4 C5 C14 C15 -13.6(2) . . . . ?
C6 C5 C14 C13 -11.9(2) . . . . ?
C4 C5 C14 C13 173.29(14) . . . . ?
C8 C13 C14 C5 14.9(2) . . . . ?
C12 C13 C14 C5 -163.11(16) . . . . ?
C8 C13 C14 C15 -157.98(15) . . . . ?
C12 C13 C14 C15 24.0(3) . . . . ?
C5 C14 C15 C16 6.7(2) . . . . ?
C13 C14 C15 C16 179.65(16) . . . . ?
C14 C15 C16 C17 3.2(3) . . . . ?
C3 C4 C17 C18 -1.4(2) . . . . ?
C5 C4 C17 C18 179.19(15) . . . . ?
C3 C4 C17 C16 178.30(15) . . . . ?
C5 C4 C17 C16 -1.1(2) . . . . ?
C15 C16 C17 C18 173.70(16) . . . . ?
C15 C16 C17 C4 -6.0(3) . . . . ?
C2 C1 C18 C17 0.8(2) . . . . ?
C19 C1 C18 C17 -178.72(15) . . . . ?
C4 C17 C18 C1 0.2(3) . . . . ?
C16 C17 C18 C1 -179.50(16) . . . . ?
C18 C1 C19 F3 80.2(2) . . . . ?
C2 C1 C19 F3 -99.28(19) . . . . ?
C18 C1 C19 F2 -159.25(16) . . . . ?
C2 C1 C19 F2 21.3(2) . . . . ?
C18 C1 C19 F1 -39.5(2) . . . . ?
C2 C1 C19 F1 141.04(16) . . . . ?
C9 C10 C20 F5 17.0(2) . . . . ?
C11 C10 C20 F5 -167.63(16) . . . . ?
C9 C10 C20 F4 139.63(17) . . . . ?
C11 C10 C20 F4 -45.0(2) . . . . ?
C9 C10 C20 F6 -102.43(19) . . . . ?
C11 C10 C20 F6 73.0(2) . . . . ?
C29 C21 C22 C23 -1.8(3) . . . . ?
C30 C21 C22 C23 -178.53(16) . . . . ?
C21 C22 C23 C24 -2.7(3) . . . . ?
C21 C22 C23 Cl3 174.72(13) . . . . ?
C22 C23 C24 C28 5.7(2) . . . . ?
Cl3 C23 C24 C28 -171.33(12) . . . . ?
C22 C23 C24 C25 -174.31(16) . . . . ?
Cl3 C23 C24 C25 8.6(3) . . . . ?
C28 C24 C25 C25 4.2(3) . . . 2_766 ?
C23 C24 C25 C25 -175.78(18) . . . 2_766 ?
C28 C24 C25 C26 -174.40(15) . . . 2_766 ?
C23 C24 C25 C26 5.6(3) . . . 2_766 ?
C25 C26 C27 C28 2.8(3) 2_766 . . . ?
C26 C27 C28 C29 -178.49(16) . . . . ?
C26 C27 C28 C24 3.1(3) . . . . ?
C23 C24 C28 C29 -4.8(2) . . . . ?
C25 C24 C28 C29 175.26(15) . . . . ?
C23 C24 C28 C27 173.55(15) . . . . ?
C25 C24 C28 C27 -6.4(2) . . . . ?
C22 C21 C29 C28 2.7(2) . . . . ?
C30 C21 C29 C28 179.31(15) . . . . ?
C27 C28 C29 C21 -177.56(15) . . . . ?
C24 C28 C29 C21 0.8(2) . . . . ?
C29 C21 C30 F7 132.91(17) . . . . ?
C22 C21 C30 F7 -50.4(2) . . . . ?
C29 C21 C30 F8 11.4(2) . . . . ?
C22 C21 C30 F8 -171.98(15) . . . . ?
C29 C21 C30 F9 -108.02(19) . . . . ?
C22 C21 C30 F9 68.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.931
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.066
