Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2002

data_FS0006 

_database_code_CSD	189556


_journal_coden_Cambridge      182


loop_
_publ_author_name
'Stoddart, J Fraser'
'Cantrill, Stuart J.'
'Chiu, Sheng-IIsien'
'Rowan, Stuart J.'
'White, Andrew J. P.'
'Williams, David J.'

_publ_contact_author_name     	'Prof J Fraser Stoddart'  
_publ_contact_author_address 
;
Chemistry and Biochemistry
University of California, Los Angeles
405 Hilgard Avenue
Los Angeles
California
90095-1569
UNITED STATES OF AMERICA
;

_publ_contact_author_email       'STODDART@CHEM.UCLA.EDU'

_publ_requested_journal       'Chemical Communications'


_publ_section_title		
;
An Hermaphroditic (c2) Daisy Chain
;


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C101 H142 Cl10 F12 N2 O16 P2' 
_chemical_formula_weight          2284.61 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'N'  'N'   0.0311   0.0180 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0492   0.0322 
'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' 
'P'  'P'   0.2955   0.4335 
'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            Triclinic 
_symmetry_space_group_name_H-M    P-1 

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

_cell_length_a                    14.4470(13) 
_cell_length_b                    15.840(3) 
_cell_length_c                    15.965(2) 
_cell_angle_alpha                 60.649(10) 
_cell_angle_beta                  81.707(10) 
_cell_angle_gamma                 65.076(10) 
_cell_volume                      2879.0(7) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     203(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       10.56 
_cell_measurement_theta_max       22.38 

_exptl_crystal_description        'platy needles' 
_exptl_crystal_colour             Clear 
_exptl_crystal_size_max           1.00 
_exptl_crystal_size_mid           0.32 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.318 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1198 
_exptl_absorpt_coefficient_mu     3.144 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       203(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        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             8270 
_diffrn_reflns_av_R_equivalents   0.0618 
_diffrn_reflns_av_sigmaI/netI     0.0444 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          3.19 
_diffrn_reflns_theta_max          59.99 
_reflns_number_total              7894 
_reflns_number_observed           5927 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 599 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1827P)^2^+2.9719P] 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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0035(6) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          7295 
_refine_ls_number_parameters      670 
_refine_ls_number_restraints      14 
_refine_ls_R_factor_all           0.1174 
_refine_ls_R_factor_obs           0.0910 
_refine_ls_wR_factor_all          0.2929 
_refine_ls_wR_factor_obs          0.2470 
_refine_ls_goodness_of_fit_all    1.047 
_refine_ls_goodness_of_fit_obs    1.082 
_refine_ls_restrained_S_all       1.109 
_refine_ls_restrained_S_obs       1.087 
_refine_ls_shift/esd_max          0.002 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
O1 O 0.7557(2) 0.4155(2) 0.9280(2) 0.0414(8) Uani 1 d . . 
C2 C 0.8230(4) 0.3208(4) 1.0079(3) 0.0438(11) Uani 1 d . . 
H2A H 0.7827(4) 0.2984(4) 1.0631(3) 0.053 Uiso 1 calc R . 
H2B H 0.8729(4) 0.3368(4) 1.0264(3) 0.053 Uiso 1 calc R . 
C3 C 0.8788(4) 0.2317(4) 0.9850(3) 0.0442(11) Uani 1 d . . 
H3A H 0.9208(4) 0.1678(4) 1.0421(3) 0.053 Uiso 1 calc R . 
H3B H 0.8300(4) 0.2159(4) 0.9647(3) 0.053 Uiso 1 calc R . 
O4 O 0.9419(3) 0.2636(2) 0.9096(2) 0.0408(8) Uani 1 d . . 
C5 C 1.0291(4) 0.1786(4) 0.9055(4) 0.0475(12) Uani 1 d . . 
H5A H 1.0659(4) 0.1313(4) 0.9696(4) 0.057 Uiso 1 calc R . 
H5B H 1.0751(4) 0.2081(4) 0.8613(4) 0.057 Uiso 1 calc R . 
C6 C 1.0070(4) 0.1143(4) 0.8740(3) 0.0442(12) Uani 1 d . . 
H6A H 1.0712(4) 0.0586(4) 0.8727(3) 0.053 Uiso 1 calc R . 
H6B H 0.9646(4) 0.0803(4) 0.9196(3) 0.053 Uiso 1 calc R . 
O7 O 0.9548(3) 0.1810(2) 0.7806(2) 0.0413(8) Uani 1 d . . 
C8 C 0.9583(4) 0.1233(4) 0.7334(3) 0.0433(11) Uani 1 d . . 
H8A H 0.9316(4) 0.0694(4) 0.7739(3) 0.052 Uiso 1 calc R . 
H8B H 1.0292(4) 0.0875(4) 0.7221(3) 0.052 Uiso 1 calc R . 
C9 C 0.8946(4) 0.1996(4) 0.6393(3) 0.0432(11) Uani 1 d . . 
H9A H 0.8925(4) 0.1616(4) 0.6067(3) 0.052 Uiso 1 calc R . 
H9B H 0.8243(4) 0.2380(4) 0.6500(3) 0.052 Uiso 1 calc R . 
O10 O 0.9412(2) 0.2720(3) 0.5819(2) 0.0442(8) Uani 1 d . . 
C11 C 0.8842(3) 0.3637(4) 0.5022(3) 0.0357(10) Uani 1 d . . 
C12 C 0.9176(3) 0.4438(4) 0.4678(3) 0.0337(10) Uani 1 d . . 
H12A H 0.9760(3) 0.4331(4) 0.4975(3) 0.040 Uiso 1 calc R . 
C13 C 0.8641(3) 0.5401(4) 0.3888(3) 0.0340(10) Uani 1 d . . 
C14 C 0.7796(3) 0.5551(4) 0.3421(3) 0.0385(10) Uani 1 d . . 
H14A H 0.7451(3) 0.6200(4) 0.2872(3) 0.046 Uiso 1 calc R . 
C15 C 0.7466(3) 0.4736(4) 0.3772(3) 0.0377(10) Uani 1 d . . 
C16 C 0.7989(3) 0.3777(4) 0.4576(3) 0.0384(10) Uani 1 d . . 
H16A H 0.7769(3) 0.3225(4) 0.4819(3) 0.046 Uiso 1 calc R . 
O17 O 0.9022(2) 0.6157(2) 0.3590(2) 0.0392(8) Uani 1 d . . 
C18 C 0.8310(4) 0.7234(4) 0.3282(3) 0.0400(11) Uani 1 d . . 
H18A H 0.7940(4) 0.7507(4) 0.2673(3) 0.048 Uiso 1 calc R . 
H18B H 0.8690(4) 0.7665(4) 0.3163(3) 0.048 Uiso 1 calc R . 
C19 C 0.7549(4) 0.7346(4) 0.4012(3) 0.0417(11) Uani 1 d . . 
H19A H 0.7129(4) 0.8100(4) 0.3800(3) 0.050 Uiso 1 calc R . 
H19B H 0.7094(4) 0.7012(4) 0.4058(3) 0.050 Uiso 1 calc R . 
O20 O 0.8057(3) 0.6863(2) 0.4943(2) 0.0437(8) Uani 1 d . . 
C21 C 0.8229(4) 0.7554(4) 0.5150(3) 0.0460(12) Uani 1 d . . 
H21A H 0.8375(4) 0.8085(4) 0.4557(3) 0.055 Uiso 1 calc R . 
H21B H 0.8832(4) 0.7150(4) 0.5609(3) 0.055 Uiso 1 calc R . 
C22 C 0.7336(4) 0.8105(4) 0.5563(4) 0.0465(12) Uani 1 d . . 
H22A H 0.7523(4) 0.8493(4) 0.5786(4) 0.056 Uiso 1 calc R . 
H22B H 0.6764(4) 0.8615(4) 0.5068(4) 0.056 Uiso 1 calc R . 
O23 O 0.7034(3) 0.7333(2) 0.6356(2) 0.0418(8) Uani 1 d . . 
C24 C 0.6319(4) 0.7746(4) 0.6917(4) 0.0494(13) Uani 1 d . . 
H24A H 0.5869(4) 0.8488(4) 0.6502(4) 0.059 Uiso 1 calc R . 
H24B H 0.6685(4) 0.7717(4) 0.7408(4) 0.059 Uiso 1 calc R . 
C25 C 0.5697(4) 0.7107(4) 0.7391(4) 0.0510(13) Uani 1 d . . 
H25A H 0.5160(4) 0.7427(4) 0.7726(4) 0.061 Uiso 1 calc R . 
H25B H 0.5369(4) 0.7093(4) 0.6905(4) 0.061 Uiso 1 calc R . 
O26 O 0.6355(2) 0.6048(2) 0.8067(2) 0.0408(8) Uani 1 d . . 
C27 C 0.5898(4) 0.5341(4) 0.8548(3) 0.0399(11) Uani 1 d . . 
C28 C 0.4868(4) 0.5585(5) 0.8429(4) 0.0548(14) Uani 1 d . . 
H28A H 0.4424(4) 0.6274(5) 0.7990(4) 0.066 Uiso 1 calc R . 
C29 C 0.4494(5) 0.4808(6) 0.8960(5) 0.063(2) Uani 1 d . . 
H29A H 0.3797(5) 0.4972(6) 0.8878(5) 0.076 Uiso 1 calc R . 
C30 C 0.5138(5) 0.3806(6) 0.9601(5) 0.063(2) Uani 1 d . . 
H30A H 0.4880(5) 0.3284(6) 0.9957(5) 0.076 Uiso 1 calc R . 
C31 C 0.6172(4) 0.3553(5) 0.9728(4) 0.0516(13) Uani 1 d . . 
H31A H 0.6614(4) 0.2865(5) 1.0171(4) 0.062 Uiso 1 calc R . 
C32 C 0.6535(4) 0.4322(4) 0.9198(3) 0.0404(11) Uani 1 d . . 
C33 C 0.6510(4) 0.4903(4) 0.3325(4) 0.0441(11) Uani 1 d . . 
H33A H 0.6430(4) 0.5403(4) 0.2634(4) 0.053 Uiso 1 calc R . 
H33B H 0.6573(4) 0.4229(4) 0.3399(4) 0.053 Uiso 1 calc R . 
C34 C 0.5588(4) 0.5328(6) 0.3794(5) 0.062(2) Uani 1 d . . 
H34A H 0.5475(4) 0.6051(6) 0.3621(5) 0.075 Uiso 1 calc R . 
H34B H 0.5742(4) 0.4898(6) 0.4494(5) 0.075 Uiso 1 calc R . 
C35 C 0.4604(3) 0.5355(5) 0.3549(4) 0.0451(12) Uani 1 d . . 
C36 C 0.4392(4) 0.4468(4) 0.4053(4) 0.0471(12) Uani 1 d . . 
H36A H 0.4894(4) 0.3832(4) 0.4504(4) 0.056 Uiso 1 calc R . 
C37 C 0.3459(4) 0.4491(4) 0.3911(3) 0.0409(11) Uani 1 d . . 
H37A H 0.3330(4) 0.3878(4) 0.4271(3) 0.049 Uiso 1 calc R . 
C38 C 0.2713(3) 0.5418(3) 0.3238(3) 0.0297(9) Uani 1 d . . 
C39 C 0.2932(4) 0.6290(4) 0.2689(4) 0.0392(10) Uani 1 d . . 
H39A H 0.2451(4) 0.6908(4) 0.2201(4) 0.047 Uiso 1 calc R . 
C40 C 0.3876(4) 0.6256(4) 0.2857(4) 0.0496(12) Uani 1 d . . 
H40A H 0.4015(4) 0.6863(4) 0.2488(4) 0.059 Uiso 1 calc R . 
C41 C 0.1663(3) 0.5478(3) 0.3122(3) 0.0316(9) Uani 1 d . . 
H41A H 0.1403(3) 0.5189(3) 0.3758(3) 0.038 Uiso 1 calc R . 
H41B H 0.1192(3) 0.6221(3) 0.2744(3) 0.038 Uiso 1 calc R . 
N42 N 0.1693(3) 0.4873(3) 0.2631(2) 0.0286(8) Uani 1 d D . 
H42A H 0.2120(34) 0.4183(12) 0.2946(37) 0.052(16) Uiso 1 d D . 
H42B H 0.1972(30) 0.5074(33) 0.2061(15) 0.025(11) Uiso 1 d D . 
C43 C 0.0659(3) 0.4955(3) 0.2455(3) 0.0313(9) Uani 1 d . . 
H43A H 0.0299(3) 0.4832(3) 0.3045(3) 0.038 Uiso 1 calc R . 
H43B H 0.0256(3) 0.5673(3) 0.1950(3) 0.038 Uiso 1 calc R . 
C44 C 0.0737(3) 0.4170(3) 0.2155(3) 0.0312(9) Uani 1 d . . 
C45 C 0.0239(3) 0.3501(3) 0.2651(3) 0.0339(10) Uani 1 d . . 
H45A H -0.0151(3) 0.3561(3) 0.3160(3) 0.041 Uiso 1 calc R . 
C46 C 0.0303(4) 0.2743(4) 0.2413(3) 0.0378(10) Uani 1 d . . 
C47 C 0.0859(4) 0.2708(4) 0.1630(3) 0.0399(11) Uani 1 d . . 
H47A H 0.0912(4) 0.2201(4) 0.1458(3) 0.048 Uiso 1 calc R . 
C48 C 0.1338(4) 0.3394(4) 0.1092(3) 0.0374(10) Uani 1 d . . 
C49 C 0.1272(3) 0.4112(4) 0.1367(3) 0.0363(10) Uani 1 d . . 
H49A H 0.1595(3) 0.4577(4) 0.1017(3) 0.044 Uiso 1 calc R . 
C50 C -0.0251(4) 0.2012(4) 0.2990(4) 0.0484(13) Uani 1 d . . 
C51 C 0.0040(6) 0.1482(5) 0.4069(4) 0.067(2) Uani 1 d . . 
H51A H -0.0118(6) 0.2022(5) 0.4256(4) 0.101 Uiso 1 calc R . 
H51B H 0.0767(6) 0.1033(5) 0.4203(4) 0.101 Uiso 1 calc R . 
H51C H -0.0344(6) 0.1055(5) 0.4431(4) 0.101 Uiso 1 calc R . 
C52 C 0.0004(6) 0.1150(5) 0.2709(5) 0.068(2) Uani 1 d . . 
H52A H -0.0177(6) 0.1476(5) 0.2026(5) 0.103 Uiso 1 calc R . 
H52B H -0.0380(6) 0.0724(5) 0.3076(5) 0.103 Uiso 1 calc R . 
H52C H 0.0731(6) 0.0702(5) 0.2848(5) 0.103 Uiso 1 calc R . 
C53 C -0.1405(5) 0.2693(5) 0.2794(5) 0.060(2) Uani 1 d . . 
H53A H -0.1574(5) 0.3243(5) 0.2970(5) 0.091 Uiso 1 calc R . 
H53B H -0.1771(5) 0.2251(5) 0.3174(5) 0.091 Uiso 1 calc R . 
H53C H -0.1601(5) 0.3015(5) 0.2115(5) 0.091 Uiso 1 calc R . 
C54 C 0.1931(4) 0.3336(5) 0.0225(4) 0.0476(12) Uani 1 d . . 
C55 C 0.1464(6) 0.3006(8) -0.0280(5) 0.084(2) Uani 1 d . . 
H55A H 0.0751(6) 0.3492(8) -0.0480(5) 0.125 Uiso 1 calc R . 
H55B H 0.1508(6) 0.2294(8) 0.0155(5) 0.125 Uiso 1 calc R . 
H55C H 0.1829(6) 0.3017(8) -0.0843(5) 0.125 Uiso 1 calc R . 
C56 C 0.1862(9) 0.4454(7) -0.0540(6) 0.104(3) Uani 1 d . . 
H56A H 0.1151(9) 0.4929(7) -0.0766(6) 0.156 Uiso 1 calc R . 
H56B H 0.2247(9) 0.4411(7) -0.1079(6) 0.156 Uiso 1 calc R . 
H56C H 0.2144(9) 0.4720(7) -0.0254(6) 0.156 Uiso 1 calc R . 
C57 C 0.3024(6) 0.2631(10) 0.0553(7) 0.117(4) Uani 1 d . . 
H57A H 0.3287(6) 0.2879(10) 0.0874(7) 0.176 Uiso 1 calc R . 
H57B H 0.3411(6) 0.2637(10) 0.0002(7) 0.176 Uiso 1 calc R . 
H57C H 0.3090(6) 0.1914(10) 0.1000(7) 0.176 Uiso 1 calc R . 
P10 P 0.71181(13) 0.07031(11) 0.24958(15) 0.0837(7) Uani 1 d . . 
F11 F 0.7438(5) -0.0329(3) 0.2415(5) 0.150(3) Uani 1 d . . 
F12 F 0.6206(4) 0.1357(3) 0.1668(3) 0.0979(15) Uani 1 d . . 
F13 F 0.7885(4) 0.1024(3) 0.1707(4) 0.127(2) Uani 1 d . . 
F14 F 0.8020(4) 0.0073(4) 0.3344(4) 0.122(2) Uani 1 d . . 
F15 F 0.6349(3) 0.0372(4) 0.3266(4) 0.104(2) Uani 1 d . . 
F16 F 0.6832(3) 0.1732(3) 0.2569(4) 0.102(2) Uani 1 d . . 
C60 C 0.3522(11) -0.1219(16) 0.5104(14) 0.183(7) Uani 1 d . . 
H60A H 0.3690(11) -0.1812(16) 0.5763(14) 0.220 Uiso 1 calc R . 
H60B H 0.3084(11) -0.0578(16) 0.5155(14) 0.220 Uiso 1 calc R . 
Cl1 Cl 0.2844(6) -0.1393(7) 0.4566(6) 0.281(4) Uani 1 d . . 
Cl2 Cl 0.4610(3) -0.1099(4) 0.4695(4) 0.195(2) Uani 1 d . . 
C70 C 0.6646(13) 0.0792(16) -0.0100(16) 0.200(8) Uani 1 d . . 
H70A H 0.5973(13) 0.1334(16) -0.0430(16) 0.240 Uiso 0.65 calc PR 1 
H70B H 0.6811(13) 0.0947(16) 0.0370(16) 0.240 Uiso 0.65 calc PR 1 
H70C H 0.6637(13) 0.1194(16) 0.0198(16) 0.240 Uiso 0.35 d PR 2 
H70D H 0.6781(13) 0.0078(16) 0.0390(16) 0.240 Uiso 0.35 d PR 2 
Cl3 Cl 0.7510(3) 0.0812(3) -0.0881(3) 0.175(2) Uani 1 d . . 
Cl4 Cl 0.6619(7) -0.0592(6) 0.0549(6) 0.191(3) Uani 0.65 d P 1 
Cl4' Cl 0.5368(11) 0.1405(11) -0.0816(10) 0.178(4) Uiso 0.35 d P 2 
C80 C 0.5170(33) -0.0599(35) 0.1833(33) 0.215(17) Uani 0.50 d PU . 
H80A H 0.5577(33) -0.0383(35) 0.2067(33) 0.258 Uiso 0.25 calc PR 1 
H80B H 0.4547(33) -0.0005(35) 0.1440(33) 0.258 Uiso 0.25 calc PR 1 
H80C H 0.5112(33) 0.0102(35) 0.1368(33) 0.258 Uiso 0.25 d PR 2 
H80D H 0.5557(33) -0.0825(35) 0.2401(33) 0.258 Uiso 0.25 d PR 2 
Cl5 Cl 0.5880(11) -0.1530(12) 0.1392(11) 0.255(6) Uani 0.50 d PU . 
Cl6 Cl 0.5048(22) -0.1654(23) 0.2587(20) 0.229(9) Uiso 0.25 d P 1 
Cl6' Cl 0.4077(27) -0.0695(27) 0.2328(24) 0.266(12) Uiso 0.25 d P 2 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
O1 0.041(2) 0.033(2) 0.042(2) -0.0125(14) 0.0123(13) -0.0176(14) 
C2 0.049(3) 0.035(3) 0.035(2) -0.013(2) 0.009(2) -0.014(2) 
C3 0.051(3) 0.034(3) 0.042(2) -0.016(2) 0.013(2) -0.018(2) 
O4 0.048(2) 0.031(2) 0.041(2) -0.0175(13) 0.0178(14) -0.0195(14) 
C5 0.043(3) 0.045(3) 0.048(3) -0.024(2) 0.005(2) -0.010(2) 
C6 0.048(3) 0.028(2) 0.038(2) -0.012(2) -0.001(2) -0.004(2) 
O7 0.051(2) 0.024(2) 0.038(2) -0.0135(13) -0.0042(13) -0.0046(14) 
C8 0.054(3) 0.029(2) 0.046(3) -0.020(2) 0.005(2) -0.014(2) 
C9 0.052(3) 0.037(3) 0.046(3) -0.022(2) 0.008(2) -0.022(2) 
O10 0.039(2) 0.041(2) 0.044(2) -0.0115(14) 0.0027(13) -0.0193(15) 
C11 0.034(2) 0.040(3) 0.035(2) -0.021(2) 0.005(2) -0.013(2) 
C12 0.029(2) 0.041(2) 0.038(2) -0.024(2) 0.008(2) -0.015(2) 
C13 0.029(2) 0.037(2) 0.038(2) -0.024(2) 0.013(2) -0.011(2) 
C14 0.030(2) 0.040(3) 0.042(2) -0.019(2) 0.005(2) -0.012(2) 
C15 0.028(2) 0.052(3) 0.039(2) -0.029(2) 0.008(2) -0.015(2) 
C16 0.037(2) 0.046(3) 0.044(2) -0.027(2) 0.009(2) -0.022(2) 
O17 0.030(2) 0.037(2) 0.052(2) -0.0227(14) 0.0102(13) -0.0161(13) 
C18 0.040(2) 0.033(2) 0.040(2) -0.015(2) 0.010(2) -0.014(2) 
C19 0.044(3) 0.033(2) 0.043(2) -0.018(2) 0.010(2) -0.013(2) 
O20 0.057(2) 0.028(2) 0.033(2) -0.0103(13) 0.0098(14) -0.0139(15) 
C21 0.053(3) 0.038(3) 0.040(2) -0.014(2) 0.010(2) -0.019(2) 
C22 0.065(3) 0.030(2) 0.041(2) -0.014(2) 0.010(2) -0.022(2) 
O23 0.046(2) 0.027(2) 0.041(2) -0.0159(13) 0.0138(14) -0.0096(14) 
C24 0.056(3) 0.029(2) 0.047(3) -0.020(2) 0.011(2) -0.005(2) 
C25 0.041(3) 0.035(3) 0.053(3) -0.018(2) 0.011(2) 0.000(2) 
O26 0.033(2) 0.034(2) 0.050(2) -0.0205(14) 0.0129(13) -0.0111(13) 
C27 0.037(2) 0.048(3) 0.045(2) -0.031(2) 0.019(2) -0.020(2) 
C28 0.032(3) 0.071(4) 0.062(3) -0.039(3) 0.016(2) -0.017(3) 
C29 0.046(3) 0.100(5) 0.072(4) -0.056(4) 0.029(3) -0.045(3) 
C30 0.065(4) 0.083(5) 0.070(4) -0.047(4) 0.038(3) -0.053(4) 
C31 0.054(3) 0.058(3) 0.054(3) -0.032(3) 0.026(2) -0.034(3) 
C32 0.041(3) 0.042(3) 0.045(2) -0.027(2) 0.021(2) -0.021(2) 
C33 0.036(2) 0.057(3) 0.044(2) -0.027(2) 0.004(2) -0.020(2) 
C34 0.041(3) 0.087(4) 0.084(4) -0.061(4) 0.004(3) -0.022(3) 
C35 0.030(2) 0.065(3) 0.059(3) -0.044(3) 0.011(2) -0.020(2) 
C36 0.036(2) 0.052(3) 0.048(3) -0.027(2) -0.004(2) -0.009(2) 
C37 0.040(3) 0.039(3) 0.042(2) -0.019(2) 0.007(2) -0.017(2) 
C38 0.029(2) 0.033(2) 0.034(2) -0.022(2) 0.008(2) -0.013(2) 
C39 0.034(2) 0.034(2) 0.051(3) -0.020(2) 0.004(2) -0.016(2) 
C40 0.042(3) 0.049(3) 0.065(3) -0.029(3) 0.009(2) -0.026(2) 
C41 0.030(2) 0.030(2) 0.041(2) -0.023(2) 0.010(2) -0.012(2) 
N42 0.029(2) 0.028(2) 0.032(2) -0.0180(15) 0.0092(14) -0.0118(15) 
C43 0.027(2) 0.031(2) 0.041(2) -0.022(2) 0.008(2) -0.012(2) 
C44 0.033(2) 0.031(2) 0.035(2) -0.018(2) 0.006(2) -0.015(2) 
C45 0.038(2) 0.033(2) 0.034(2) -0.018(2) 0.011(2) -0.018(2) 
C46 0.046(3) 0.033(2) 0.039(2) -0.019(2) 0.009(2) -0.021(2) 
C47 0.045(3) 0.041(3) 0.051(3) -0.034(2) 0.016(2) -0.021(2) 
C48 0.040(2) 0.043(3) 0.043(2) -0.030(2) 0.016(2) -0.021(2) 
C49 0.037(2) 0.037(2) 0.039(2) -0.020(2) 0.012(2) -0.021(2) 
C50 0.071(3) 0.041(3) 0.050(3) -0.027(2) 0.024(2) -0.037(3) 
C51 0.109(5) 0.049(3) 0.051(3) -0.017(3) 0.023(3) -0.051(4) 
C52 0.099(5) 0.057(4) 0.082(4) -0.047(3) 0.037(4) -0.052(4) 
C53 0.062(3) 0.071(4) 0.076(4) -0.046(3) 0.034(3) -0.048(3) 
C54 0.050(3) 0.070(4) 0.051(3) -0.044(3) 0.024(2) -0.036(3) 
C55 0.102(5) 0.148(7) 0.071(4) -0.081(5) 0.045(4) -0.089(6) 
C56 0.172(9) 0.110(6) 0.075(5) -0.063(5) 0.079(6) -0.096(7) 
C57 0.053(4) 0.199(11) 0.099(6) -0.106(7) 0.023(4) -0.013(5) 
P10 0.0580(10) 0.0288(8) 0.0964(13) -0.0014(8) 0.0360(9) -0.0037(7) 
F11 0.162(5) 0.034(2) 0.173(6) -0.028(3) 0.083(5) -0.019(3) 
F12 0.096(3) 0.058(2) 0.097(3) -0.021(2) 0.026(2) -0.020(2) 
F13 0.089(3) 0.054(2) 0.141(4) -0.003(2) 0.068(3) -0.017(2) 
F14 0.072(3) 0.072(3) 0.125(4) 0.000(3) 0.013(3) -0.006(2) 
F15 0.073(3) 0.086(3) 0.101(3) -0.016(2) 0.041(2) -0.033(2) 
F16 0.061(2) 0.059(2) 0.150(4) -0.038(3) 0.005(2) -0.006(2) 
C60 0.111(9) 0.244(19) 0.217(18) -0.126(16) 0.001(10) -0.070(11) 
Cl1 0.244(6) 0.367(10) 0.317(8) -0.151(8) 0.024(6) -0.214(7) 
Cl2 0.145(3) 0.238(5) 0.196(4) -0.076(4) -0.005(3) -0.100(3) 
C70 0.162(14) 0.245(21) 0.278(23) -0.203(20) 0.002(15) -0.056(14) 
Cl3 0.112(2) 0.119(2) 0.201(4) -0.014(2) -0.003(2) -0.039(2) 
Cl4 0.227(7) 0.187(6) 0.184(6) -0.071(5) 0.028(5) -0.131(6) 
C80 0.201(23) 0.202(23) 0.226(24) -0.091(17) 0.011(17) -0.080(17) 
Cl5 0.243(9) 0.233(9) 0.256(9) -0.129(7) -0.032(7) -0.040(7) 

_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 
O1 C32 1.400(6) . ? 
O1 C2 1.440(6) . ? 
C2 C3 1.496(7) . ? 
C3 O4 1.417(5) . ? 
O4 C5 1.428(6) . ? 
C5 C6 1.489(8) . ? 
C6 O7 1.420(6) . ? 
O7 C8 1.424(6) . ? 
C8 C9 1.499(7) . ? 
C9 O10 1.432(6) . ? 
O10 C11 1.373(6) . ? 
C11 C12 1.378(7) . ? 
C11 C16 1.394(7) . ? 
C12 C13 1.384(6) . ? 
C13 O17 1.372(6) . ? 
C13 C14 1.396(7) . ? 
C14 C15 1.394(7) . ? 
C15 C16 1.388(7) . ? 
C15 C33 1.510(6) . ? 
O17 C18 1.433(6) . ? 
C18 C19 1.507(6) . ? 
C19 O20 1.435(6) . ? 
O20 C21 1.406(7) . ? 
C21 C22 1.494(7) . ? 
C22 O23 1.435(6) . ? 
O23 C24 1.427(6) . ? 
C24 C25 1.491(8) . ? 
C25 O26 1.436(6) . ? 
O26 C27 1.382(6) . ? 
C27 C32 1.383(7) . ? 
C27 C28 1.387(7) . ? 
C28 C29 1.389(9) . ? 
C29 C30 1.368(10) . ? 
C30 C31 1.392(9) . ? 
C31 C32 1.369(7) . ? 
C33 C34 1.496(7) . ? 
C34 C35 1.507(7) . ? 
C35 C40 1.374(8) . ? 
C35 C36 1.377(8) . ? 
C36 C37 1.380(7) . ? 
C37 C38 1.387(6) . ? 
C38 C39 1.371(6) . ? 
C38 C41 1.512(6) . ? 
C39 C40 1.402(7) . ? 
C41 N42 1.492(6) . ? 
N42 C43 1.500(5) . ? 
C43 C44 1.495(6) . ? 
C44 C45 1.388(6) . ? 
C44 C49 1.400(6) . ? 
C45 C46 1.392(7) . ? 
C46 C47 1.398(7) . ? 
C46 C50 1.533(6) . ? 
C47 C48 1.394(7) . ? 
C48 C49 1.372(7) . ? 
C48 C54 1.542(6) . ? 
C50 C52 1.526(8) . ? 
C50 C51 1.531(8) . ? 
C50 C53 1.531(9) . ? 
C54 C57 1.481(10) . ? 
C54 C55 1.500(8) . ? 
C54 C56 1.550(10) . ? 
P10 F16 1.565(5) . ? 
P10 F11 1.568(6) . ? 
P10 F15 1.577(4) . ? 
P10 F13 1.587(4) . ? 
P10 F12 1.602(6) . ? 
P10 F14 1.617(6) . ? 
C60 Cl1 1.57(2) . ? 
C60 Cl2 1.66(2) . ? 
C70 Cl3 1.63(2) . ? 
C70 Cl4' 1.92(2) . ? 
C70 Cl4 1.93(2) . ? 
Cl4 Cl5 2.03(2) . ? 
Cl4' Cl5 2.03(2) 2_655 ? 
C80 Cl6 1.58(4) . ? 
C80 Cl6' 1.69(5) . ? 
C80 Cl5 1.81(4) . ? 
Cl5 Cl4' 2.03(2) 2_655 ? 
Cl5 Cl6 2.07(3) . ? 

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 
C32 O1 C2 119.2(3) . . ? 
O1 C2 C3 112.7(4) . . ? 
O4 C3 C2 107.7(4) . . ? 
C3 O4 C5 114.8(4) . . ? 
O4 C5 C6 115.6(4) . . ? 
O7 C6 C5 109.5(4) . . ? 
C6 O7 C8 112.7(3) . . ? 
O7 C8 C9 108.4(4) . . ? 
O10 C9 C8 107.1(4) . . ? 
C11 O10 C9 117.5(4) . . ? 
O10 C11 C12 114.8(4) . . ? 
O10 C11 C16 124.2(4) . . ? 
C12 C11 C16 121.0(4) . . ? 
C11 C12 C13 119.3(4) . . ? 
O17 C13 C12 115.7(4) . . ? 
O17 C13 C14 123.6(4) . . ? 
C12 C13 C14 120.6(4) . . ? 
C15 C14 C13 119.7(4) . . ? 
C16 C15 C14 119.7(4) . . ? 
C16 C15 C33 119.4(4) . . ? 
C14 C15 C33 120.8(4) . . ? 
C15 C16 C11 119.7(4) . . ? 
C13 O17 C18 118.3(3) . . ? 
O17 C18 C19 112.7(4) . . ? 
O20 C19 C18 111.1(4) . . ? 
C21 O20 C19 115.1(4) . . ? 
O20 C21 C22 112.6(4) . . ? 
O23 C22 C21 109.2(4) . . ? 
C24 O23 C22 113.6(4) . . ? 
O23 C24 C25 109.4(4) . . ? 
O26 C25 C24 109.0(4) . . ? 
C27 O26 C25 116.2(4) . . ? 
O26 C27 C32 116.0(4) . . ? 
O26 C27 C28 125.1(5) . . ? 
C32 C27 C28 119.0(5) . . ? 
C27 C28 C29 119.9(6) . . ? 
C30 C29 C28 120.2(5) . . ? 
C29 C30 C31 120.4(5) . . ? 
C32 C31 C30 119.0(6) . . ? 
C31 C32 C27 121.5(5) . . ? 
C31 C32 O1 123.6(5) . . ? 
C27 C32 O1 114.9(4) . . ? 
C34 C33 C15 110.5(4) . . ? 
C33 C34 C35 116.6(5) . . ? 
C40 C35 C36 117.8(4) . . ? 
C40 C35 C34 122.2(5) . . ? 
C36 C35 C34 119.9(5) . . ? 
C35 C36 C37 121.6(5) . . ? 
C36 C37 C38 120.2(5) . . ? 
C39 C38 C37 119.1(4) . . ? 
C39 C38 C41 120.1(4) . . ? 
C37 C38 C41 120.8(4) . . ? 
C38 C39 C40 119.8(5) . . ? 
C35 C40 C39 121.4(5) . . ? 
N42 C41 C38 111.4(3) . . ? 
C41 N42 C43 113.3(3) . . ? 
C44 C43 N42 111.8(3) . . ? 
C45 C44 C49 118.8(4) . . ? 
C45 C44 C43 119.1(4) . . ? 
C49 C44 C43 122.0(4) . . ? 
C44 C45 C46 121.5(4) . . ? 
C45 C46 C47 117.3(4) . . ? 
C45 C46 C50 119.7(4) . . ? 
C47 C46 C50 123.0(4) . . ? 
C48 C47 C46 122.7(4) . . ? 
C49 C48 C47 117.8(4) . . ? 
C49 C48 C54 121.3(4) . . ? 
C47 C48 C54 120.9(4) . . ? 
C48 C49 C44 121.8(4) . . ? 
C52 C50 C51 108.6(5) . . ? 
C52 C50 C53 108.9(5) . . ? 
C51 C50 C53 108.8(5) . . ? 
C52 C50 C46 112.5(4) . . ? 
C51 C50 C46 109.9(5) . . ? 
C53 C50 C46 108.0(4) . . ? 
C57 C54 C55 112.9(7) . . ? 
C57 C54 C48 109.1(5) . . ? 
C55 C54 C48 111.5(4) . . ? 
C57 C54 C56 108.1(7) . . ? 
C55 C54 C56 105.3(6) . . ? 
C48 C54 C56 109.8(5) . . ? 
F16 P10 F11 178.3(3) . . ? 
F16 P10 F15 91.5(3) . . ? 
F11 P10 F15 90.0(3) . . ? 
F16 P10 F13 89.7(3) . . ? 
F11 P10 F13 88.8(3) . . ? 
F15 P10 F13 178.5(4) . . ? 
F16 P10 F12 88.8(3) . . ? 
F11 P10 F12 92.1(4) . . ? 
F15 P10 F12 89.0(3) . . ? 
F13 P10 F12 90.2(3) . . ? 
F16 P10 F14 89.4(3) . . ? 
F11 P10 F14 89.7(4) . . ? 
F15 P10 F14 90.3(3) . . ? 
F13 P10 F14 90.5(3) . . ? 
F12 P10 F14 178.1(3) . . ? 
Cl1 C60 Cl2 121.9(12) . . ? 
Cl3 C70 Cl4' 105.8(11) . . ? 
Cl3 C70 Cl4 108.8(9) . . ? 
C70 Cl4 Cl5 148.5(8) . . ? 
C70 Cl4' Cl5 160.7(11) . 2_655 ? 
Cl6 C80 Cl5 75.2(22) . . ? 
Cl6' C80 Cl5 114.7(28) . . ? 
C80 Cl5 Cl4 89.7(16) . . ? 
C80 Cl5 Cl4' 95.6(16) . 2_655 ? 
C80 Cl5 Cl6 47.4(15) . . ? 
Cl4 Cl5 Cl6 134.2(11) . . ? 
C80 Cl6 Cl5 57.4(19) . . ? 

_refine_diff_density_max    0.677 
_refine_diff_density_min   -0.749 
_refine_diff_density_rms    0.092