# Supplementary Material (ESI) for Perkin Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 207/449

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data_global
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# 1. SUBMISSION DETAILS

_publ_contact_author
;
    Tsuyoshi Sawada
    Institute of Advanced Material Study
    Kyushu University
    6-1, Kasuga-koh-en, Kasuga,
    Fukuoka 816, Japan
;
_publ_contact_author_phone        '+81-92-583-7813'
_publ_contact_author_fax          '+81-92-583-7811'
_publ_contact_author_email        sawada-t@cm.kyushu-u.ac.jp

_publ_requested_journal       'test'
_publ_requested_coeditor_name     ? 

_publ_contact_letter
;
?
;

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

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     ? 

_journal_date_to_coeditor         ? 
_journal_date_from_coeditor       ? 
_journal_date_accepted            ? 

_journal_date_printers_first      ? 
_journal_date_printers_final      ? 
_journal_date_proofs_out          ? 
_journal_date_proofs_in           ? 

_journal_coeditor_name            ? 
_journal_coeditor_code            ? 
_journal_coeditor_notes
; ?
;

_journal_techeditor_code          ? 
_journal_techeditor_notes
; ?
;

_journal_coden_ASTM               ? 
_journal_name_full                ? 
_journal_year                     ? 
_journal_volume                   ? 
_journal_issue                    ? 
_journal_page_first               ? 
_journal_page_last                ? 

_journal_suppl_publ_number        ? 
_journal_suppl_publ_pages         ? 

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; Preparation and structure of novel [2.2.2]metacyclophane tweezers
;

#The loop structure below should contain the names and addresses of all 
#authors, in the required order of publication.  Repeat as necessary.

loop_
      _publ_author_name
      _publ_author_address
'Sawada, Tsuyoshi'
;
      Institute of Advanced Material Study
      Kyushu University
      6-1, Kasuga-koh-en, Kasuga,
      Fukuoka  816, Japan
;
'Yamada, Masaki'
;
      Department of Molecular Science and Technology,
      Graduate School of Engeneering Sciences,
      Kyushu University
      6-1, Kasuga-koh-en, Kasuga,
      Fukuoka  816, Japan
;
'Thiemann, Thies'
;
      Institute of Advanced Material Study
      Kyushu University
      6-1, Kasuga-koh-en, Kasuga,
      Fukuoka  816, Japan
;
'Mataka, Shuntaro'
;
      Institute of Advanced Material Study
      Kyushu University
      6-1, Kasuga-koh-en, Kasuga,
      Fukuoka  816, Japan
;
     
#============================================================================

# 4. TEXT

_publ_section_abstract
;
 ? 
;
_publ_section_comment
;
 ? 
;

_publ_section_experimental
;
SIR92 and SHELXL-93 were used for structure solution and refinement, 
respectively.  All H atoms were located at ideal positions (SHELXL-93) and were 
included in refinement, but restrained to ride on the atom to which they are 
bonded.  Isotropic thermal factors of H atoms were held fixed to 1.3 times 
U~eq~ of the riding atoms.  
;

_publ_section_references
;
Altomare, M. C., Burla, M., Camalli, G., Cascarano, C., Giacovazzo, 
A., Guagliardi, G. & Polidori, J. (1994). SIR92. J. Appl. Cryst. 27, 
435.
 
Hall, S. R. & du Boulay, D. (1995). Xtal_GX. University of 
Western Australia, Austaralia. 
 
Sheldrick, G. M. (1993). SHELXL-93. University of G\"ottingen, 
Germany.
;

_publ_section_figure_captions
;
 ? 
;

_publ_section_acknowledgements
;
The authors are grateful to authors of SIR92, SHELXL-93, and Xtal_GX 
for their permission to use their programs.  Acknowledgements are 
also due to Dr. H. Uekusa and Prof. Y. Ohashi, Tokyo Institute of 
Technology, for their kind instructions on using these programs. 
;
#============================================================================

data_MCPTweezer

#============================================================================
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 MCPTweezer 
; 
_chemical_name_common             MCPTweezer 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C74 H94 Cl12 O6' 
_chemical_formula_weight          1504.90
_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'    .0181    .0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'    .0000    .0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'    .0492    .0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'    .3639    .7018 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            orthorhombic 
_symmetry_space_group_name_H-M    Pbcn 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y+1/2, z+1/2' 
 'x+1/2, -y+1/2, -z' 
 '-x, y, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, y-1/2, -z-1/2' 
 '-x-1/2, y-1/2, z' 
 'x, -y, z-1/2' 
 
_cell_length_a                    37.110(8) 
_cell_length_b                    10.064(2) 
_cell_length_c                    20.820(9) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      7775.7(41) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     15 
_cell_measurement_theta_min       20 
_cell_measurement_theta_max       22 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.33 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.286 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3160 
_exptl_absorpt_coefficient_mu     4.291 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.482 
_exptl_absorpt_correction_T_max   0.651
 
_exptl_special_details 
; Absorption correction given as empirical
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuKa  
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        Enraf_Nonius_CAD4  
_diffrn_measurement_method        \w/2\q 
_diffrn_standards_number          3
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   120 
_diffrn_standards_decay_%         -0.28 
_diffrn_reflns_number             6621 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.1548 
_diffrn_reflns_limit_h_min        -43 
_diffrn_reflns_limit_h_max        0 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          4.25 
_diffrn_reflns_theta_max          64.98 
_reflns_number_total              6621 
_reflns_number_gt           2324 
_reflns_threshold_expression        >2sigma(I) 
 
_computing_data_collection        'CAD4 Enraf-Nonius software' 
_computing_cell_refinement        'CAD4 Enraf-Nonius software'  
_computing_data_reduction         'MolEN  Enraf-Nonius software'
_computing_structure_solution     
;SIR92 (Altomare, Burla, Camalli, Cascarano, Giacovazzo,
Guagliardi & Polidori, 1994) 
;
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Xtal_GX (Hall & Boulay, 1995)' 
_computing_publication_material   'SHELXL-93 (Sheldrick, 1993)' 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 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^)+( 0.1562P)^2^+0.0000P] 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     riding 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6621 
_refine_ls_number_parameters      415 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.2754 
_refine_ls_R_factor_gt           0.0862 
_refine_ls_wR_factor_all          0.3338 
_refine_ls_wR_factor_ref          0.2290 
_refine_ls_goodness_of_fit_all    1.040 
_refine_ls_goodness_of_fit_ref    1.256 
_refine_ls_restrained_S_all       1.040 
_refine_ls_restrained_S_obs       1.256 
_refine_ls_shift/su_max          0.000 
_refine_ls_shift/esd_mean         0.000 
 _refine_diff_density_max     .495 
_refine_diff_density_min    -.420 
_refine_diff_density_rms     .078 

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 
C001 C 0.4226(3) 0.0079(16) 0.1317(7) 0.162(7) Uani 1 d . . 
H001 H 0.4309(3) 0.0696(16) 0.1650(7) 0.211 Uiso 1 calc R . 
C01 C 0.4038(2) 0.4448(8) 0.1919(4) 0.052(2) Uani 1 d . . 
H01A H 0.3780(2) 0.4314(8) 0.1958(4) 0.067 Uiso 1 calc R . 
H01B H 0.4099(2) 0.4371(8) 0.1468(4) 0.067 Uiso 1 calc R . 
C02 C 0.4128(2) 0.5845(7) 0.2144(4) 0.054(2) Uani 1 d . . 
H02A H 0.4388(2) 0.5929(7) 0.2173(4) 0.070 Uiso 1 calc R . 
H02B H 0.4045(2) 0.6473(7) 0.1824(4) 0.070 Uiso 1 calc R . 
C002 C 0.3116(2) 0.2340(8) 0.1510(4) 0.068(2) Uani 1 d . . 
H002 H 0.3341(2) 0.2254(8) 0.1755(4) 0.089 Uiso 1 calc R . 
C03 C 0.3966(2) 0.6218(7) 0.2786(4) 0.045(2) Uani 1 d . . 
C04 C 0.3610(2) 0.6657(7) 0.2812(4) 0.046(2) Uani 1 d . . 
H04 H 0.3482(2) 0.6749(7) 0.2430(4) 0.059 Uiso 1 calc R . 
C05 C 0.3440(2) 0.6961(7) 0.3384(4) 0.045(2) Uani 1 d . . 
C06 C 0.3633(2) 0.6797(7) 0.3939(4) 0.051(2) Uani 1 d . . 
H06 H 0.3519(2) 0.6954(7) 0.4329(4) 0.066 Uiso 1 calc R . 
C07 C 0.3988(2) 0.6411(7) 0.3946(4) 0.052(2) Uani 1 d . . 
C08 C 0.4152(2) 0.6157(7) 0.3357(4) 0.052(2) Uani 1 d . . 
C09 C 0.4180(2) 0.6298(8) 0.4591(4) 0.071(3) Uani 1 d . . 
H09A H 0.4365(2) 0.6979(8) 0.4605(4) 0.093 Uiso 1 calc R . 
H09B H 0.4007(2) 0.6507(8) 0.4925(4) 0.093 Uiso 1 calc R . 
C10 C 0.4353(2) 0.5007(9) 0.4760(4) 0.071(3) Uani 1 d . . 
H10A H 0.4450(2) 0.5085(9) 0.5191(4) 0.092 Uiso 1 calc R . 
H10B H 0.4555(2) 0.4874(9) 0.4472(4) 0.092 Uiso 1 calc R . 
C11 C 0.4122(2) 0.3781(8) 0.4737(4) 0.053(2) Uani 1 d . . 
C12 C 0.3775(2) 0.3775(8) 0.4984(4) 0.060(2) Uani 1 d . . 
H12 H 0.3689(2) 0.4547(8) 0.5175(4) 0.077 Uiso 1 calc R . 
C13 C 0.3546(2) 0.2662(8) 0.4960(4) 0.050(2) Uani 1 d . . 
C14 C 0.3684(2) 0.1561(8) 0.4669(3) 0.049(2) Uani 1 d . . 
H14 H 0.3539(2) 0.0810(8) 0.4638(3) 0.064 Uiso 1 calc R . 
C15 C 0.4036(2) 0.1507(8) 0.4413(4) 0.047(2) Uani 1 d . . 
C16 C 0.4251(2) 0.2612(8) 0.4464(4) 0.051(2) Uani 1 d . . 
C17 C 0.4159(2) 0.0307(7) 0.4049(4) 0.052(2) Uani 1 d . . 
H17A H 0.4056(2) -0.0476(7) 0.4248(4) 0.068 Uiso 1 calc R . 
H17B H 0.4419(2) 0.0240(7) 0.4087(4) 0.068 Uiso 1 calc R . 
C18 C 0.4059(2) 0.0307(7) 0.3335(3) 0.049(2) Uani 1 d . . 
H18A H 0.4120(2) -0.0553(7) 0.3154(3) 0.064 Uiso 1 calc R . 
H18B H 0.3800(2) 0.0417(7) 0.3297(3) 0.064 Uiso 1 calc R . 
C19 C 0.4240(2) 0.1369(7) 0.2942(3) 0.040(2) Uani 1 d . . 
C20 C 0.4611(2) 0.1330(7) 0.2870(3) 0.041(2) Uani 1 d . . 
H20 H 0.4739(2) 0.0636(7) 0.3056(3) 0.053 Uiso 1 calc R . 
C21 C 0.4800(2) 0.2300(7) 0.2526(3) 0.041(2) Uani 1 d . . 
C22 C 0.4601(2) 0.3285(7) 0.2237(3) 0.044(2) Uani 1 d . . 
H22 H 0.4721(2) 0.3928(7) 0.1998(3) 0.057 Uiso 1 calc R . 
C23 C 0.4229(2) 0.3363(7) 0.2286(3) 0.044(2) Uani 1 d . . 
C24 C 0.4052(2) 0.2403(7) 0.2649(4) 0.040(2) Uani 1 d . . 
C25 C 0.3044(2) 0.7451(8) 0.3379(4) 0.054(2) Uani 1 d . . 
C26 C 0.2999(4) 0.8505(18) 0.2891(8) 0.216(10) Uani 1 d . . 
H26A H 0.3162(4) 0.9224(18) 0.2983(8) 0.281 Uiso 1 calc R . 
H26B H 0.2756(4) 0.8826(18) 0.2900(8) 0.281 Uiso 1 calc R . 
H26C H 0.3052(4) 0.8151(18) 0.2473(8) 0.281 Uiso 1 calc R . 
C27 C 0.2806(3) 0.6402(15) 0.3242(10) 0.237(12) Uani 1 d . . 
H27A H 0.2875(3) 0.5986(15) 0.2846(10) 0.307 Uiso 1 calc R . 
H27B H 0.2565(3) 0.6744(15) 0.3204(10) 0.307 Uiso 1 calc R . 
H27C H 0.2814(3) 0.5761(15) 0.3584(10) 0.307 Uiso 1 calc R . 
C28 C 0.2957(4) 0.8113(22) 0.3962(7) 0.247(12) Uani 1 d . . 
H28A H 0.3126(4) 0.8818(22) 0.4035(7) 0.321 Uiso 1 calc R . 
H28B H 0.2967(4) 0.7493(22) 0.4312(7) 0.321 Uiso 1 calc R . 
H28C H 0.2718(4) 0.8475(22) 0.3932(7) 0.321 Uiso 1 calc R . 
C29 C 0.4755(2) 0.6904(11) 0.3341(5) 0.105(4) Uani 1 d . . 
H29A H 0.5000(2) 0.6600(11) 0.3328(5) 0.136 Uiso 1 calc R . 
H29B H 0.4717(2) 0.7414(11) 0.3725(5) 0.136 Uiso 1 calc R . 
H29C H 0.4708(2) 0.7450(11) 0.2972(5) 0.136 Uiso 1 calc R . 
C30 C 0.3165(2) 0.2712(9) 0.5227(4) 0.062(2) Uani 1 d . . 
C31 C 0.2959(2) 0.3855(10) 0.4910(5) 0.098(3) Uani 1 d . . 
H31A H 0.2950(2) 0.3715(10) 0.4454(5) 0.127 Uiso 1 calc R . 
H31B H 0.3080(2) 0.4679(10) 0.4998(5) 0.127 Uiso 1 calc R . 
H31C H 0.2719(2) 0.3890(10) 0.5078(5) 0.127 Uiso 1 calc R . 
C32 C 0.2954(3) 0.1435(10) 0.5106(6) 0.102(4) Uani 1 d . . 
H32A H 0.2940(3) 0.1271(10) 0.4653(6) 0.133 Uiso 1 calc R . 
H32B H 0.2715(3) 0.1524(10) 0.5278(6) 0.133 Uiso 1 calc R . 
H32C H 0.3074(3) 0.0705(10) 0.5312(6) 0.133 Uiso 1 calc R . 
C33 C 0.3180(3) 0.2931(12) 0.5946(4) 0.104(4) Uani 1 d . . 
H33A H 0.2939(3) 0.2964(12) 0.6116(4) 0.135 Uiso 1 calc R . 
H33B H 0.3300(3) 0.3755(12) 0.6035(4) 0.135 Uiso 1 calc R . 
H33C H 0.3309(3) 0.2214(12) 0.6144(4) 0.135 Uiso 1 calc R . 
C34 C 0.4877(2) 0.2338(11) 0.4651(5) 0.107(4) Uani 1 d . . 
H34A H 0.5105(2) 0.2353(11) 0.4431(5) 0.139 Uiso 1 calc R . 
H34B H 0.4841(2) 0.1479(11) 0.4840(5) 0.139 Uiso 1 calc R . 
H34C H 0.4877(2) 0.3003(11) 0.4982(5) 0.139 Uiso 1 calc R . 
C35 C 0.3520(2) 0.3126(9) 0.3176(4) 0.059(2) Uani 1 d . . 
H35A H 0.3262(2) 0.3069(9) 0.3147(4) 0.076 Uiso 1 calc R . 
H35B H 0.3592(2) 0.4040(9) 0.3148(4) 0.076 Uiso 1 calc R . 
H35C H 0.3598(2) 0.2762(9) 0.3578(4) 0.076 Uiso 1 calc R . 
Cl01 Cl 0.41741(11) 0.1119(3) 0.0720(2) 0.1411(14) Uani 1 d . . 
Cl02 Cl 0.45656(10) -0.0976(4) 0.1314(3) 0.170(2) Uani 1 d . . 
Cl03 Cl 0.38410(8) -0.0477(3) 0.16697(15) 0.1141(11) Uani 1 d . . 
Cl04 Cl 0.32209(12) 0.2463(4) 0.0715(2) 0.152(2) Uani 1 d . . 
Cl05 Cl 0.28576(8) 0.0944(3) 0.1645(2) 0.1269(13) Uani 1 d . . 
Cl06 Cl 0.28934(9) 0.3764(3) 0.1767(2) 0.1208(12) Uani 1 d . . 
O01 O 0.45156(13) 0.5780(5) 0.3338(3) 0.071(2) Uani 1 d . . 
O02 O 0.45946(14) 0.2605(6) 0.4205(3) 0.072(2) Uani 1 d . . 
O03 O 0.36771(11) 0.2400(5) 0.2664(2) 0.0474(13) Uani 1 d . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
C001 0.111(10) 0.187(13) 0.188(14) 0.103(12) 0.085(10) 0.077(10) 
C01 0.040(4) 0.063(5) 0.052(5) -0.001(4) 0.006(4) 0.001(4) 
C02 0.043(4) 0.057(5) 0.062(5) 0.016(4) 0.019(4) 0.008(4) 
C002 0.050(5) 0.072(6) 0.083(6) 0.018(5) -0.019(5) 0.001(5) 
C03 0.039(4) 0.037(4) 0.060(5) 0.011(4) 0.004(4) 0.003(4) 
C04 0.037(4) 0.043(4) 0.057(5) 0.005(4) 0.000(4) 0.005(4) 
C05 0.039(4) 0.044(4) 0.051(5) -0.004(4) 0.003(4) -0.001(3) 
C06 0.046(5) 0.058(5) 0.047(5) -0.008(4) -0.003(4) 0.002(4) 
C07 0.052(5) 0.041(5) 0.062(5) -0.015(4) -0.011(4) -0.005(4) 
C08 0.031(4) 0.032(4) 0.092(7) -0.003(5) -0.004(5) -0.005(3) 
C09 0.074(6) 0.052(5) 0.088(7) -0.019(5) -0.030(5) -0.003(5) 
C10 0.065(6) 0.076(6) 0.073(6) -0.007(5) -0.020(5) -0.009(5) 
C11 0.050(5) 0.058(5) 0.050(5) 0.001(4) -0.022(4) -0.011(4) 
C12 0.071(6) 0.065(6) 0.043(5) -0.006(4) -0.009(4) 0.004(5) 
C13 0.053(5) 0.054(5) 0.043(4) 0.013(4) 0.003(4) 0.001(4) 
C14 0.047(5) 0.048(5) 0.053(5) 0.003(4) 0.002(4) -0.011(4) 
C15 0.045(5) 0.049(5) 0.047(5) 0.010(4) -0.003(4) -0.010(4) 
C16 0.051(5) 0.061(5) 0.042(5) -0.001(4) 0.001(4) -0.003(4) 
C17 0.042(4) 0.048(5) 0.066(5) 0.017(4) 0.004(4) -0.003(4) 
C18 0.040(4) 0.049(5) 0.059(5) 0.000(4) 0.013(4) 0.000(4) 
C19 0.034(4) 0.052(5) 0.035(4) -0.002(4) 0.004(3) -0.006(4) 
C20 0.034(4) 0.048(4) 0.041(4) 0.008(4) 0.009(3) 0.005(4) 
C21 0.028(4) 0.057(5) 0.038(4) -0.002(4) 0.008(3) 0.004(4) 
C22 0.037(4) 0.052(5) 0.042(4) -0.001(4) 0.007(4) -0.003(4) 
C23 0.039(4) 0.046(4) 0.048(5) -0.003(4) -0.004(4) 0.005(4) 
C24 0.028(4) 0.041(4) 0.052(5) -0.003(4) 0.000(3) -0.005(3) 
C25 0.033(4) 0.066(5) 0.064(5) -0.007(5) 0.002(4) 0.010(4) 
C26 0.112(11) 0.290(22) 0.245(19) 0.159(18) 0.078(12) 0.131(13) 
C27 0.023(6) 0.156(13) 0.530(38) -0.057(18) -0.023(11) -0.003(8) 
C28 0.128(12) 0.449(31) 0.164(14) -0.146(18) -0.054(10) 0.194(17) 
C29 0.040(5) 0.117(9) 0.158(11) -0.018(8) 0.010(6) -0.025(6) 
C30 0.054(5) 0.072(6) 0.060(5) 0.008(5) 0.003(4) 0.007(5) 
C31 0.070(7) 0.099(8) 0.124(9) 0.010(7) -0.010(6) 0.021(6) 
C32 0.073(7) 0.084(7) 0.151(11) 0.006(7) 0.041(7) -0.007(6) 
C33 0.083(7) 0.158(11) 0.070(7) -0.001(7) 0.014(6) 0.032(7) 
C34 0.041(5) 0.139(10) 0.141(10) -0.002(8) -0.031(6) 0.015(6) 
C35 0.032(4) 0.082(6) 0.062(5) 0.003(5) 0.010(4) 0.010(4) 
Cl01 0.174(3) 0.142(3) 0.107(2) 0.045(2) -0.034(2) -0.026(3) 
Cl02 0.114(3) 0.133(3) 0.262(5) -0.017(3) 0.005(3) 0.049(2) 
Cl03 0.101(2) 0.114(2) 0.128(2) -0.009(2) 0.017(2) -0.026(2) 
Cl04 0.196(4) 0.168(3) 0.091(2) 0.025(2) 0.039(2) 0.014(3) 
Cl05 0.105(2) 0.091(2) 0.184(3) 0.027(2) 0.023(2) -0.018(2) 
Cl06 0.119(2) 0.090(2) 0.153(3) -0.013(2) -0.003(2) 0.030(2) 
O01 0.030(3) 0.064(4) 0.118(5) -0.014(4) -0.002(3) 0.007(3) 
O02 0.043(3) 0.101(5) 0.073(4) 0.005(4) -0.001(3) -0.019(3) 
O03 0.023(2) 0.067(3) 0.052(3) -0.008(3) 0.000(2) 0.000(2) 
 
_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 
C001 Cl01 1.637(12) . ? 
C001 Cl02 1.649(11) . ? 
C001 Cl03 1.701(11) . ? 
C01 C23 1.509(10) . ? 
C01 C02 1.520(10) . ? 
C02 C03 1.511(10) . ? 
C002 Cl04 1.706(9) . ? 
C002 Cl05 1.724(9) . ? 
C002 Cl06 1.739(9) . ? 
C03 C08 1.376(10) . ? 
C03 C04 1.394(9) . ? 
C04 C05 1.382(9) . ? 
C05 C06 1.370(9) . ? 
C05 C25 1.550(10) . ? 
C06 C07 1.373(10) . ? 
C07 C08 1.394(11) . ? 
C07 C09 1.525(11) . ? 
C08 O01 1.402(8) . ? 
C09 C10 1.491(11) . ? 
C10 C11 1.503(11) . ? 
C11 C12 1.388(11) . ? 
C11 C16 1.391(10) . ? 
C12 C13 1.406(10) . ? 
C13 C14 1.361(10) . ? 
C13 C30 1.522(10) . ? 
C14 C15 1.414(10) . ? 
C15 C16 1.373(10) . ? 
C15 C17 1.496(10) . ? 
C16 O02 1.386(9) . ? 
C17 C18 1.533(10) . ? 
C18 C19 1.505(9) . ? 
C19 C20 1.385(9) . ? 
C19 C24 1.393(9) . ? 
C20 C21 1.398(9) . ? 
C21 C22 1.374(9) . ? 
C21 C21 1.491(12) 4_655 ? 
C22 C23 1.387(9) . ? 
C23 C24 1.392(9) . ? 
C24 O03 1.392(7) . ? 
C25 C27 1.406(14) . ? 
C25 C28 1.421(14) . ? 
C25 C26 1.479(14) . ? 
C29 O01 1.438(10) . ? 
C30 C33 1.516(12) . ? 
C30 C32 1.526(12) . ? 
C30 C31 1.530(11) . ? 
C34 O02 1.426(9) . ? 
C35 O03 1.418(8) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Cl01 C001 Cl02 119.9(7) . . ? 
Cl01 C001 Cl03 116.1(7) . . ? 
Cl02 C001 Cl03 115.6(8) . . ? 
C23 C01 C02 114.1(6) . . ? 
C03 C02 C01 114.5(6) . . ? 
Cl04 C002 Cl05 110.1(5) . . ? 
Cl04 C002 Cl06 110.2(5) . . ? 
Cl05 C002 Cl06 110.9(5) . . ? 
C08 C03 C04 117.1(7) . . ? 
C08 C03 C02 123.5(7) . . ? 
C04 C03 C02 119.4(7) . . ? 
C05 C04 C03 122.4(7) . . ? 
C06 C05 C04 117.4(7) . . ? 
C06 C05 C25 122.7(7) . . ? 
C04 C05 C25 119.8(7) . . ? 
C05 C06 C07 123.1(7) . . ? 
C06 C07 C08 117.4(7) . . ? 
C06 C07 C09 118.7(8) . . ? 
C08 C07 C09 123.9(7) . . ? 
C03 C08 C07 122.3(7) . . ? 
C03 C08 O01 118.1(8) . . ? 
C07 C08 O01 119.6(8) . . ? 
C10 C09 C07 118.3(7) . . ? 
C09 C10 C11 117.6(7) . . ? 
C12 C11 C16 117.7(7) . . ? 
C12 C11 C10 121.5(8) . . ? 
C16 C11 C10 120.8(8) . . ? 
C11 C12 C13 123.4(8) . . ? 
C14 C13 C12 116.0(7) . . ? 
C14 C13 C30 122.5(7) . . ? 
C12 C13 C30 121.4(8) . . ? 
C13 C14 C15 123.1(7) . . ? 
C16 C15 C14 118.4(7) . . ? 
C16 C15 C17 121.1(7) . . ? 
C14 C15 C17 120.3(7) . . ? 
C15 C16 O02 120.0(7) . . ? 
C15 C16 C11 121.3(7) . . ? 
O02 C16 C11 118.6(7) . . ? 
C15 C17 C18 114.6(6) . . ? 
C19 C18 C17 114.8(6) . . ? 
C20 C19 C24 118.2(6) . . ? 
C20 C19 C18 118.9(6) . . ? 
C24 C19 C18 122.9(6) . . ? 
C19 C20 C21 122.2(6) . . ? 
C22 C21 C20 117.3(6) . . ? 
C22 C21 C21 120.3(5) . 4_655 ? 
C20 C21 C21 122.4(5) . 4_655 ? 
C21 C22 C23 123.0(7) . . ? 
C22 C23 C24 118.0(7) . . ? 
C22 C23 C01 118.2(7) . . ? 
C24 C23 C01 123.8(6) . . ? 
C23 C24 O03 119.0(6) . . ? 
C23 C24 C19 121.4(6) . . ? 
O03 C24 C19 119.3(6) . . ? 
C27 C25 C28 112.4(12) . . ? 
C27 C25 C26 109.2(12) . . ? 
C28 C25 C26 103.0(12) . . ? 
C27 C25 C05 111.0(8) . . ? 
C28 C25 C05 111.1(8) . . ? 
C26 C25 C05 109.8(7) . . ? 
C33 C30 C13 109.4(7) . . ? 
C33 C30 C32 107.7(8) . . ? 
C13 C30 C32 112.9(7) . . ? 
C33 C30 C31 109.6(8) . . ? 
C13 C30 C31 109.4(7) . . ? 
C32 C30 C31 107.9(8) . . ? 
C08 O01 C29 112.4(6) . . ? 
C16 O02 C34 115.1(6) . . ? 
C24 O03 C35 115.3(5) . . ? 
 
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 
 C23 C01 C02 C03 -72.5(9) . . . . ? 
 C01 C02 C03 C08 98.2(8) . . . . ? 
 C01 C02 C03 C04 -82.2(8) . . . . ? 
 C08 C03 C04 C05 -3.1(10) . . . . ? 
 C02 C03 C04 C05 177.3(7) . . . . ? 
 C03 C04 C05 C06 -1.0(11) . . . . ? 
 C03 C04 C05 C25 179.7(7) . . . . ? 
 C04 C05 C06 C07 3.2(11) . . . . ? 
 C25 C05 C06 C07 -177.5(7) . . . . ? 
 C05 C06 C07 C08 -1.2(11) . . . . ? 
 C05 C06 C07 C09 178.2(7) . . . . ? 
 C04 C03 C08 C07 5.3(11) . . . . ? 
 C02 C03 C08 C07 -175.1(7) . . . . ? 
 C04 C03 C08 O01 -176.9(6) . . . . ? 
 C02 C03 C08 O01 2.6(10) . . . . ? 
 C06 C07 C08 C03 -3.3(11) . . . . ? 
 C09 C07 C08 C03 177.3(7) . . . . ? 
 C06 C07 C08 O01 179.0(6) . . . . ? 
 C09 C07 C08 O01 -0.4(11) . . . . ? 
 C06 C07 C09 C10 124.2(9) . . . . ? 
 C08 C07 C09 C10 -56.4(11) . . . . ? 
 C07 C09 C10 C11 -54.5(12) . . . . ? 
 C09 C10 C11 C12 -43.4(11) . . . . ? 
 C09 C10 C11 C16 136.4(8) . . . . ? 
 C16 C11 C12 C13 -1.3(11) . . . . ? 
 C10 C11 C12 C13 178.4(7) . . . . ? 
 C11 C12 C13 C14 -0.6(11) . . . . ? 
 C11 C12 C13 C30 -178.9(7) . . . . ? 
 C12 C13 C14 C15 1.0(11) . . . . ? 
 C30 C13 C14 C15 179.2(7) . . . . ? 
 C13 C14 C15 C16 0.6(11) . . . . ? 
 C13 C14 C15 C17 -174.7(7) . . . . ? 
 C14 C15 C16 O02 -178.5(6) . . . . ? 
 C17 C15 C16 O02 -3.3(11) . . . . ? 
 C14 C15 C16 C11 -2.7(11) . . . . ? 
 C17 C15 C16 C11 172.6(7) . . . . ? 
 C12 C11 C16 C15 3.0(11) . . . . ? 
 C10 C11 C16 C15 -176.8(7) . . . . ? 
 C12 C11 C16 O02 178.9(6) . . . . ? 
 C10 C11 C16 O02 -0.9(11) . . . . ? 
 C16 C15 C17 C18 -90.1(9) . . . . ? 
 C14 C15 C17 C18 85.0(8) . . . . ? 
 C15 C17 C18 C19 66.0(8) . . . . ? 
 C17 C18 C19 C20 64.8(9) . . . . ? 
 C17 C18 C19 C24 -114.7(8) . . . . ? 
 C24 C19 C20 C21 1.1(10) . . . . ? 
 C18 C19 C20 C21 -178.3(6) . . . . ? 
 C19 C20 C21 C22 -2.3(10) . . . . ? 
 C19 C20 C21 C21 176.9(7) . . . 4_655 ? 
 C20 C21 C22 C23 1.4(10) . . . . ? 
 C21 C21 C22 C23 -177.8(7) 4_655 . . . ? 
 C21 C22 C23 C24 0.6(11) . . . . ? 
 C21 C22 C23 C01 -176.9(6) . . . . ? 
 C02 C01 C23 C22 -65.1(9) . . . . ? 
 C02 C01 C23 C24 117.6(8) . . . . ? 
 C22 C23 C24 O03 -175.0(6) . . . . ? 
 C01 C23 C24 O03 2.3(10) . . . . ? 
 C22 C23 C24 C19 -1.8(10) . . . . ? 
 C01 C23 C24 C19 175.5(7) . . . . ? 
 C20 C19 C24 C23 1.0(10) . . . . ? 
 C18 C19 C24 C23 -179.6(6) . . . . ? 
 C20 C19 C24 O03 174.1(6) . . . . ? 
 C18 C19 C24 O03 -6.4(10) . . . . ? 
 C06 C05 C25 C27 -106.0(12) . . . . ? 
 C04 C05 C25 C27 73.3(13) . . . . ? 
 C06 C05 C25 C28 19.9(15) . . . . ? 
 C04 C05 C25 C28 -160.8(12) . . . . ? 
 C06 C05 C25 C26 133.2(11) . . . . ? 
 C04 C05 C25 C26 -47.5(12) . . . . ? 
 C14 C13 C30 C33 117.4(9) . . . . ? 
 C12 C13 C30 C33 -64.5(10) . . . . ? 
 C14 C13 C30 C32 -2.5(11) . . . . ? 
 C12 C13 C30 C32 175.6(8) . . . . ? 
 C14 C13 C30 C31 -122.6(8) . . . . ? 
 C12 C13 C30 C31 55.5(10) . . . . ? 
 C03 C08 O01 C29 97.0(8) . . . . ? 
 C07 C08 O01 C29 -85.2(9) . . . . ? 
 C15 C16 O02 C34 -98.3(9) . . . . ? 
 C11 C16 O02 C34 85.8(9) . . . . ? 
 C23 C24 O03 C35 -92.8(8) . . . . ? 
 C19 C24 O03 C35 93.9(8) . . . . ?