# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011
data_global
_journal_name_full Chem.Commun.
_journal_coden_cambridge 0182
_journal_year ?
_journal_volume ?
_journal_page_first ?
_publ_contact_author_email nchronak@ucy.ac.cy
_publ_contact_author_name 'N. Chronakis'
loop_
_publ_author_name
'M. Riala'
'M. S. Markoulides'
'E. E. Moushi'
'N. Chronakis'
data_shelxl1
_database_code_depnum_ccdc_archive 'CCDC 843535'
#TrackingRef '7083_web_deposit_cif_file_0_NikosChronakis_1315474319.equatorial.cif'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C78 H16 O10, 2(C H2 Cl2)'
_chemical_formula_sum 'C80 H20 Cl4 O10'
_chemical_formula_weight 1282.76
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting Triclinic
_symmetry_space_group_name_H-M 'P -1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 10.4435(4)
_cell_length_b 12.5513(7)
_cell_length_c 19.9229(6)
_cell_angle_alpha 79.988(4)
_cell_angle_beta 89.625(3)
_cell_angle_gamma 71.533(4)
_cell_volume 2435.99(19)
_cell_formula_units_Z 2
_cell_measurement_temperature 100(2)
_cell_measurement_reflns_used 9172
_cell_measurement_theta_min 2.9370
_cell_measurement_theta_max 28.9489
_exptl_crystal_description Polyhedral
_exptl_crystal_colour 'Dark Brown'
_exptl_crystal_size_max 0.14
_exptl_crystal_size_mid 0.11
_exptl_crystal_size_min 0.03
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.749
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1296.0
_exptl_absorpt_coefficient_mu 0.326
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.91729
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 100(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator mirror
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method '\w scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 17514
_diffrn_reflns_av_R_equivalents 0.0256
_diffrn_reflns_av_sigmaI/netI 0.0380
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_theta_min 2.94
_diffrn_reflns_theta_max 25.00
_reflns_number_total 8574
_reflns_number_gt 7195
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'CrysAlis CCD'
_computing_cell_refinement 'CrysAlis RED'
_computing_data_reduction 'CrysAlis RED'
_computing_structure_solution 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
MERCURY (Bruno et al. 2002)
;
_computing_publication_material 'WINGX (Farrugia, 1999)'
_publ_section_references
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435--436.
Farrugia, L. J. (1997). ORTEP-3 for Windows. J.Appl. Cryst.
30, 565.
Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837--838.
Oxford Diffraction (2008). CrysAlis CCD and CrysAlis RED. Oxford
Diffraction Ltd, Abingdon, Oxford, England.
Sheldrick, G. M. (1997). SHELXL97. University of G\"ottingen, Germany.
Spek, A. L. (2008). PLATON. University of Utrecht, The Netherlands.
;
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+2.3359P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 8574
_refine_ls_number_parameters 841
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0545
_refine_ls_R_factor_gt 0.0452
_refine_ls_wR_factor_ref 0.1273
_refine_ls_wR_factor_gt 0.1216
_refine_ls_goodness_of_fit_ref 1.053
_refine_ls_restrained_S_all 1.053
_refine_ls_shift/su_max 0.000
_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
Cl1 Cl -0.10269(7) -0.10698(6) 0.85562(4) 0.03065(18) Uani 1 1 d . . .
Cl2 Cl 0.11572(8) -0.13320(7) 0.95466(5) 0.0439(2) Uani 1 1 d . . .
Cl3 Cl 0.31521(7) -0.13035(6) 0.54457(4) 0.02831(18) Uani 1 1 d . . .
Cl4 Cl 0.46440(7) -0.33950(6) 0.49452(4) 0.02993(18) Uani 1 1 d . . .
O1 O -0.33218(17) 0.64737(14) 0.64434(9) 0.0187(4) Uani 1 1 d . . .
O2 O -0.16660(17) 0.48180(14) 0.64184(9) 0.0193(4) Uani 1 1 d . . .
O3 O -0.11104(18) 0.05231(15) 0.59868(9) 0.0210(4) Uani 1 1 d . . .
O4 O 0.13985(18) 0.01342(14) 0.66893(9) 0.0200(4) Uani 1 1 d . . .
O5 O 0.3294(2) -0.11734(16) 0.72045(12) 0.0340(5) Uani 1 1 d . . .
O8 O 0.10292(18) 0.26129(15) 0.43739(9) 0.0191(4) Uani 1 1 d . . .
O7 O 0.28828(17) 0.12785(15) 0.55426(9) 0.0181(4) Uani 1 1 d . . .
O6 O 0.50624(19) 0.05277(17) 0.59474(10) 0.0275(5) Uani 1 1 d . . .
O9 O -0.19506(18) 0.78698(15) 0.73569(10) 0.0213(4) Uani 1 1 d . . .
O10 O -0.30785(17) 0.67820(14) 0.79397(10) 0.0195(4) Uani 1 1 d . . .
C1 C 0.0095(2) 0.55963(19) 0.72043(12) 0.0127(5) Uani 1 1 d . . .
C2 C 0.1000(2) 0.4908(2) 0.67431(12) 0.0125(5) Uani 1 1 d . . .
C3 C 0.2157(3) 0.5278(2) 0.66432(12) 0.0140(5) Uani 1 1 d . . .
C4 C 0.2113(2) 0.6090(2) 0.70868(13) 0.0141(5) Uani 1 1 d . . .
C5 C 0.0915(2) 0.62270(19) 0.74705(13) 0.0137(5) Uani 1 1 d . . .
C6 C 0.0970(2) 0.63263(19) 0.81469(13) 0.0143(5) Uani 1 1 d . . .
C7 C 0.0335(2) 0.5692(2) 0.86633(13) 0.0140(5) Uani 1 1 d . . .
C8 C -0.0331(2) 0.4984(2) 0.84858(13) 0.0137(5) Uani 1 1 d . . .
C9 C -0.0588(2) 0.4905(2) 0.77635(13) 0.0126(5) Uani 1 1 d . . .
C10 C -0.0251(2) 0.3663(2) 0.77557(13) 0.0128(5) Uani 1 1 d . . .
C11 C 0.0521(2) 0.3140(2) 0.72655(12) 0.0122(5) Uani 1 1 d . . .
C12 C 0.1146(2) 0.3771(2) 0.67521(12) 0.0124(5) Uani 1 1 d . . .
C13 C 0.2412(2) 0.2997(2) 0.66022(12) 0.0133(5) Uani 1 1 d . . .
C14 C 0.3529(2) 0.3352(2) 0.64899(12) 0.0142(5) Uani 1 1 d . . .
C15 C 0.3401(3) 0.4526(2) 0.65120(12) 0.0146(5) Uani 1 1 d . . .
C16 C 0.4638(3) 0.4557(2) 0.68234(13) 0.0165(5) Uani 1 1 d . . .
C17 C 0.4598(3) 0.5332(2) 0.72434(13) 0.0173(5) Uani 1 1 d . . .
C18 C 0.3304(3) 0.6117(2) 0.73788(13) 0.0160(5) Uani 1 1 d . . .
C19 C 0.3358(3) 0.6251(2) 0.80798(14) 0.0170(5) Uani 1 1 d . . .
C20 C 0.2213(3) 0.6340(2) 0.84591(13) 0.0159(5) Uani 1 1 d . . .
C21 C 0.2361(3) 0.5730(2) 0.91579(13) 0.0161(5) Uani 1 1 d . . .
C22 C 0.1206(2) 0.5331(2) 0.92811(13) 0.0152(5) Uani 1 1 d . . .
C23 C 0.1380(3) 0.4277(2) 0.96928(13) 0.0163(5) Uani 1 1 d . . .
C24 C 0.0709(3) 0.3532(2) 0.94935(13) 0.0161(5) Uani 1 1 d . . .
C25 C -0.0111(2) 0.3874(2) 0.88966(13) 0.0142(5) Uani 1 1 d . . .
C26 C -0.0060(2) 0.3067(2) 0.84506(13) 0.0131(5) Uani 1 1 d . . .
C27 C 0.0815(3) 0.1947(2) 0.86183(13) 0.0154(5) Uani 1 1 d . . .
C28 C 0.1560(2) 0.13898(19) 0.80974(13) 0.0139(5) Uani 1 1 d . . .
C29 C 0.1400(2) 0.1982(2) 0.74285(13) 0.0127(5) Uani 1 1 d . . .
C30 C 0.2508(2) 0.1831(2) 0.69537(12) 0.0121(5) Uani 1 1 d . . .
C31 C 0.3998(2) 0.1025(2) 0.72844(13) 0.0147(5) Uani 1 1 d . . .
C32 C 0.5072(2) 0.1579(2) 0.71943(13) 0.0162(5) Uani 1 1 d . . .
C33 C 0.4875(2) 0.2638(2) 0.67984(13) 0.0161(5) Uani 1 1 d . . .
C34 C 0.5539(2) 0.3388(2) 0.70013(13) 0.0178(5) Uani 1 1 d . . .
C35 C 0.6373(2) 0.3066(2) 0.75937(14) 0.0183(6) Uani 1 1 d . . .
C36 C 0.6328(2) 0.3881(2) 0.80325(14) 0.0201(6) Uani 1 1 d . . .
C37 C 0.5453(3) 0.4988(2) 0.78641(14) 0.0188(6) Uani 1 1 d . . .
C38 C 0.4681(3) 0.5553(2) 0.83839(14) 0.0181(6) Uani 1 1 d . . .
C39 C 0.4815(3) 0.4976(2) 0.90557(14) 0.0185(6) Uani 1 1 d . . .
C40 C 0.3627(3) 0.5072(2) 0.94483(13) 0.0169(5) Uani 1 1 d . . .
C41 C 0.3806(3) 0.3971(2) 0.98790(13) 0.0184(6) Uani 1 1 d . . .
C42 C 0.2702(3) 0.3586(2) 0.99978(12) 0.0177(5) Uani 1 1 d . . .
C43 C 0.2846(3) 0.2400(2) 0.99834(12) 0.0177(5) Uani 1 1 d . . .
C44 C 0.1613(3) 0.2367(2) 0.96739(13) 0.0173(5) Uani 1 1 d . . .
C45 C 0.1667(3) 0.1596(2) 0.92396(13) 0.0165(5) Uani 1 1 d . . .
C46 C 0.2960(3) 0.0824(2) 0.91011(13) 0.0171(5) Uani 1 1 d . . .
C47 C 0.2907(3) 0.0679(2) 0.83981(13) 0.0157(5) Uani 1 1 d . . .
C48 C 0.4046(3) 0.0568(2) 0.80244(13) 0.0156(5) Uani 1 1 d . . .
C49 C 0.5253(2) 0.0647(2) 0.83307(13) 0.0161(5) Uani 1 1 d . . .
C50 C 0.5880(2) 0.1263(2) 0.78224(13) 0.0165(5) Uani 1 1 d . . .
C51 C 0.6548(2) 0.1975(2) 0.80158(14) 0.0185(6) Uani 1 1 d . . .
C52 C 0.6606(2) 0.2100(2) 0.87251(14) 0.0197(6) Uani 1 1 d . . .
C53 C 0.6476(2) 0.3277(2) 0.87381(14) 0.0201(6) Uani 1 1 d . . .
C54 C 0.5725(3) 0.3819(2) 0.92349(14) 0.0190(6) Uani 1 1 d . . .
C55 C 0.5103(3) 0.3195(2) 0.97439(13) 0.0191(6) Uani 1 1 d . . .
C56 C 0.5239(3) 0.2059(2) 0.97344(13) 0.0197(6) Uani 1 1 d . . .
C57 C 0.4086(3) 0.1660(2) 0.98535(13) 0.0184(6) Uani 1 1 d . . .
C58 C 0.4140(3) 0.0855(2) 0.94043(13) 0.0175(5) Uani 1 1 d . . .
C59 C 0.5320(3) 0.0763(2) 0.90099(13) 0.0180(6) Uani 1 1 d . . .
C60 C 0.6009(3) 0.1501(2) 0.92124(13) 0.0194(6) Uani 1 1 d . . .
C61 C -0.1429(2) 0.5901(2) 0.72357(13) 0.0153(5) Uani 1 1 d . . .
C62 C -0.2261(2) 0.5767(2) 0.66566(13) 0.0157(5) Uani 1 1 d . . .
C63 C -0.2289(3) 0.4693(2) 0.57927(13) 0.0180(5) Uani 1 1 d . . .
H63A H -0.2312 0.5322 0.5428 0.022 Uiso 1 1 calc R . .
H63B H -0.3209 0.4696 0.5867 0.022 Uiso 1 1 calc R . .
C64 C -0.1462(2) 0.3582(2) 0.56025(13) 0.0161(5) Uani 1 1 d . . .
C65 C -0.1618(3) 0.2559(2) 0.59379(13) 0.0180(5) Uani 1 1 d . . .
H65 H -0.2191 0.2555 0.6297 0.022 Uiso 1 1 calc R . .
C66 C -0.0903(3) 0.1553(2) 0.57249(13) 0.0166(5) Uani 1 1 d . . .
C67 C -0.0026(2) 0.1532(2) 0.52026(13) 0.0164(5) Uani 1 1 d . . .
H67 H 0.0436 0.0848 0.5064 0.020 Uiso 1 1 calc R . .
C68 C 0.0157(3) 0.2544(2) 0.48882(13) 0.0167(5) Uani 1 1 d . . .
C69 C -0.0576(3) 0.3573(2) 0.50808(13) 0.0170(5) Uani 1 1 d . . .
H69 H -0.0471 0.4254 0.4859 0.020 Uiso 1 1 calc R . .
C70 C -0.0850(3) 0.0101(2) 0.67029(14) 0.0224(6) Uani 1 1 d . . .
H70A H -0.1437 -0.0343 0.6863 0.027 Uiso 1 1 calc R . .
H70B H -0.1041 0.0737 0.6945 0.027 Uiso 1 1 calc R . .
C71 C 0.0606(3) -0.0635(2) 0.68496(15) 0.0227(6) Uani 1 1 d . . .
H71A H 0.0761 -0.1003 0.7326 0.027 Uiso 1 1 calc R . .
H71B H 0.0845 -0.1220 0.6568 0.027 Uiso 1 1 calc R . .
C72 C 0.2682(3) -0.0233(2) 0.69079(13) 0.0183(6) Uani 1 1 d . . .
C73 C 0.3276(2) 0.0735(2) 0.67288(13) 0.0158(5) Uani 1 1 d . . .
C74 C 0.3868(3) 0.0821(2) 0.60319(13) 0.0166(5) Uani 1 1 d . . .
C75 C 0.3306(3) 0.1502(2) 0.48481(13) 0.0191(6) Uani 1 1 d . . .
H75A H 0.4100 0.0882 0.4778 0.023 Uiso 1 1 calc R . .
H75B H 0.3538 0.2202 0.4775 0.023 Uiso 1 1 calc R . .
C76 C 0.21829(15) 0.16106(12) 0.43535(8) 0.0175(5) Uani 1 1 d . . .
H76A H 0.2510 0.1650 0.3896 0.021 Uiso 1 1 calc R . .
H76B H 0.1903 0.0936 0.4457 0.021 Uiso 1 1 calc R . .
C77 C -0.21710(15) 0.69789(12) 0.75132(8) 0.0150(5) Uani 1 1 d R . .
C78 C -0.39080(15) 0.77606(12) 0.82059(8) 0.0231(6) Uani 1 1 d R . .
H78A H -0.4533 0.7537 0.8509 0.035 Uiso 1 1 calc R . .
H78B H -0.4400 0.8342 0.7835 0.035 Uiso 1 1 calc R . .
H78C H -0.3343 0.8053 0.8450 0.035 Uiso 1 1 calc R . .
C79 C -0.0444(3) -0.0451(2) 0.91653(16) 0.0281(7) Uani 1 1 d . . .
H79A H -0.1093 -0.0319 0.9517 0.034 Uiso 1 1 calc R . .
H79B H -0.0378 0.0282 0.8948 0.034 Uiso 1 1 calc R . .
C80 C 0.3652(3) -0.2798(2) 0.55882(15) 0.0278(7) Uani 1 1 d . . .
H80A H 0.2852 -0.3036 0.5619 0.033 Uiso 1 1 calc R . .
H80B H 0.4163 -0.3096 0.6023 0.033 Uiso 1 1 calc R . .
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
Cl1 0.0307(4) 0.0318(4) 0.0315(4) -0.0118(3) 0.0008(3) -0.0097(3)
Cl2 0.0305(4) 0.0467(5) 0.0576(6) -0.0234(4) -0.0078(4) -0.0089(4)
Cl3 0.0286(4) 0.0236(4) 0.0340(4) -0.0105(3) 0.0002(3) -0.0074(3)
Cl4 0.0236(4) 0.0303(4) 0.0358(4) -0.0165(3) -0.0035(3) -0.0028(3)
O1 0.0160(9) 0.0157(9) 0.0222(10) -0.0022(7) -0.0030(8) -0.0026(7)
O2 0.0201(9) 0.0153(9) 0.0210(10) -0.0084(7) -0.0064(8) -0.0007(7)
O3 0.0281(10) 0.0203(10) 0.0197(10) -0.0037(8) 0.0005(8) -0.0146(8)
O4 0.0223(10) 0.0140(9) 0.0239(10) -0.0010(7) 0.0007(8) -0.0075(7)
O5 0.0363(12) 0.0144(10) 0.0475(14) 0.0041(9) -0.0182(10) -0.0075(9)
O8 0.0207(9) 0.0176(9) 0.0157(9) -0.0005(7) 0.0038(7) -0.0031(7)
O7 0.0176(9) 0.0230(10) 0.0126(9) -0.0036(7) -0.0002(7) -0.0048(7)
O6 0.0194(10) 0.0378(12) 0.0233(11) -0.0127(9) 0.0015(8) -0.0026(9)
O9 0.0274(10) 0.0121(9) 0.0229(10) -0.0025(7) 0.0001(8) -0.0045(8)
O10 0.0176(9) 0.0144(9) 0.0265(10) -0.0078(8) 0.0045(8) -0.0029(7)
C1 0.0148(12) 0.0089(11) 0.0117(12) 0.0000(9) -0.0012(10) -0.0011(9)
C2 0.0154(12) 0.0127(12) 0.0077(12) 0.0007(9) -0.0025(9) -0.0031(10)
C3 0.0202(13) 0.0115(12) 0.0078(12) 0.0031(9) -0.0020(10) -0.0041(10)
C4 0.0197(13) 0.0081(11) 0.0132(13) 0.0041(9) 0.0006(10) -0.0056(10)
C5 0.0149(12) 0.0058(11) 0.0180(13) -0.0001(9) -0.0020(10) -0.0013(9)
C6 0.0144(12) 0.0069(11) 0.0199(14) -0.0042(10) 0.0016(10) -0.0001(9)
C7 0.0135(12) 0.0108(12) 0.0157(13) -0.0060(10) 0.0032(10) 0.0006(9)
C8 0.0095(12) 0.0147(12) 0.0160(13) -0.0070(10) 0.0039(10) -0.0007(9)
C9 0.0095(11) 0.0134(12) 0.0157(13) -0.0041(10) 0.0011(10) -0.0038(9)
C10 0.0098(11) 0.0126(12) 0.0168(13) -0.0029(10) -0.0018(10) -0.0046(9)
C11 0.0131(12) 0.0127(12) 0.0129(13) -0.0032(9) -0.0033(10) -0.0066(9)
C12 0.0141(12) 0.0133(12) 0.0091(12) -0.0020(9) -0.0035(9) -0.0035(9)
C13 0.0200(13) 0.0131(12) 0.0073(12) -0.0036(9) -0.0022(10) -0.0050(10)
C14 0.0190(13) 0.0174(13) 0.0059(12) -0.0040(9) 0.0041(10) -0.0045(10)
C15 0.0212(13) 0.0152(12) 0.0075(12) -0.0003(9) 0.0035(10) -0.0071(10)
C16 0.0190(13) 0.0189(13) 0.0140(13) -0.0016(10) 0.0079(10) -0.0104(10)
C17 0.0195(13) 0.0185(13) 0.0186(14) -0.0005(10) 0.0047(11) -0.0142(11)
C18 0.0233(14) 0.0101(12) 0.0165(13) 0.0004(10) 0.0043(11) -0.0097(10)
C19 0.0221(14) 0.0095(12) 0.0226(14) -0.0040(10) 0.0002(11) -0.0090(10)
C20 0.0199(13) 0.0104(12) 0.0202(14) -0.0078(10) -0.0004(11) -0.0061(10)
C21 0.0218(13) 0.0143(12) 0.0151(13) -0.0108(10) 0.0010(10) -0.0054(10)
C22 0.0156(12) 0.0169(13) 0.0140(13) -0.0100(10) 0.0036(10) -0.0025(10)
C23 0.0198(13) 0.0203(13) 0.0095(12) -0.0077(10) 0.0062(10) -0.0049(10)
C24 0.0187(13) 0.0195(13) 0.0114(13) -0.0050(10) 0.0076(10) -0.0069(10)
C25 0.0115(12) 0.0173(13) 0.0146(13) -0.0052(10) 0.0075(10) -0.0046(10)
C26 0.0105(12) 0.0152(12) 0.0164(13) -0.0025(10) 0.0032(10) -0.0085(10)
C27 0.0194(13) 0.0134(12) 0.0164(13) 0.0004(10) 0.0037(10) -0.0112(10)
C28 0.0179(13) 0.0079(11) 0.0180(13) -0.0031(10) 0.0000(10) -0.0070(10)
C29 0.0147(12) 0.0109(12) 0.0150(13) -0.0042(10) -0.0019(10) -0.0067(9)
C30 0.0142(12) 0.0107(12) 0.0110(12) -0.0036(9) -0.0014(10) -0.0023(9)
C31 0.0148(12) 0.0126(12) 0.0141(13) -0.0051(10) -0.0011(10) 0.0008(10)
C32 0.0133(12) 0.0165(13) 0.0168(13) -0.0089(10) 0.0050(10) 0.0008(10)
C33 0.0144(12) 0.0217(13) 0.0125(13) -0.0086(10) 0.0071(10) -0.0033(10)
C34 0.0140(12) 0.0248(14) 0.0171(14) -0.0068(11) 0.0084(10) -0.0083(10)
C35 0.0091(12) 0.0257(14) 0.0225(14) -0.0090(11) 0.0050(10) -0.0065(10)
C36 0.0108(12) 0.0297(15) 0.0246(15) -0.0091(12) 0.0029(11) -0.0111(11)
C37 0.0155(13) 0.0225(14) 0.0251(15) -0.0070(11) 0.0033(11) -0.0141(11)
C38 0.0163(13) 0.0194(13) 0.0254(15) -0.0084(11) 0.0009(11) -0.0128(10)
C39 0.0174(13) 0.0216(14) 0.0218(14) -0.0111(11) -0.0038(11) -0.0097(11)
C40 0.0217(13) 0.0191(13) 0.0144(13) -0.0108(10) -0.0015(10) -0.0088(11)
C41 0.0228(14) 0.0219(14) 0.0113(13) -0.0075(10) -0.0045(10) -0.0060(11)
C42 0.0233(14) 0.0243(14) 0.0040(12) -0.0046(10) -0.0002(10) -0.0045(11)
C43 0.0272(14) 0.0198(13) 0.0042(12) 0.0019(10) -0.0007(10) -0.0072(11)
C44 0.0239(14) 0.0167(13) 0.0108(13) 0.0012(10) 0.0075(10) -0.0080(11)
C45 0.0225(13) 0.0128(12) 0.0150(13) 0.0038(10) 0.0030(10) -0.0099(10)
C46 0.0264(14) 0.0091(12) 0.0134(13) 0.0041(10) 0.0002(11) -0.0054(10)
C47 0.0232(14) 0.0066(11) 0.0170(13) -0.0003(10) -0.0026(11) -0.0052(10)
C48 0.0200(13) 0.0076(11) 0.0170(13) -0.0042(10) -0.0028(10) -0.0001(10)
C49 0.0147(12) 0.0087(12) 0.0194(14) -0.0027(10) -0.0038(10) 0.0041(9)
C50 0.0112(12) 0.0158(13) 0.0190(14) -0.0076(10) 0.0009(10) 0.0031(10)
C51 0.0088(12) 0.0238(14) 0.0205(14) -0.0084(11) 0.0002(10) 0.0006(10)
C52 0.0092(12) 0.0240(14) 0.0229(15) -0.0079(11) -0.0055(10) 0.0008(10)
C53 0.0100(12) 0.0261(14) 0.0249(15) -0.0081(11) -0.0046(11) -0.0046(10)
C54 0.0152(13) 0.0230(14) 0.0215(14) -0.0082(11) -0.0069(11) -0.0076(11)
C55 0.0194(13) 0.0255(14) 0.0116(13) -0.0058(11) -0.0087(10) -0.0047(11)
C56 0.0215(14) 0.0221(14) 0.0110(13) -0.0008(10) -0.0091(11) -0.0015(11)
C57 0.0264(14) 0.0152(13) 0.0082(12) 0.0029(10) -0.0057(10) -0.0017(11)
C58 0.0248(14) 0.0102(12) 0.0117(13) 0.0034(9) -0.0038(10) -0.0005(10)
C59 0.0182(13) 0.0106(12) 0.0178(14) 0.0010(10) -0.0076(10) 0.0041(10)
C60 0.0154(13) 0.0177(13) 0.0185(14) -0.0030(11) -0.0085(11) 0.0042(10)
C61 0.0147(12) 0.0126(12) 0.0170(13) -0.0028(10) -0.0016(10) -0.0022(10)
C62 0.0163(13) 0.0152(13) 0.0161(13) -0.0019(10) 0.0006(10) -0.0063(11)
C63 0.0178(13) 0.0185(13) 0.0182(14) -0.0058(11) -0.0047(11) -0.0049(10)
C64 0.0137(12) 0.0183(13) 0.0168(13) -0.0053(10) -0.0042(10) -0.0044(10)
C65 0.0178(13) 0.0220(14) 0.0167(13) -0.0053(11) 0.0004(10) -0.0090(11)
C66 0.0179(13) 0.0158(13) 0.0180(13) -0.0008(10) -0.0045(10) -0.0093(10)
C67 0.0165(13) 0.0154(13) 0.0187(14) -0.0061(10) -0.0011(10) -0.0054(10)
C68 0.0168(13) 0.0195(13) 0.0140(13) -0.0038(10) -0.0018(10) -0.0055(10)
C69 0.0201(13) 0.0160(13) 0.0154(13) -0.0009(10) -0.0047(11) -0.0072(10)
C70 0.0297(15) 0.0223(14) 0.0196(14) -0.0035(11) 0.0048(12) -0.0148(12)
C71 0.0307(15) 0.0153(13) 0.0255(15) -0.0004(11) 0.0028(12) -0.0139(11)
C72 0.0211(14) 0.0156(13) 0.0177(14) -0.0068(11) -0.0019(11) -0.0032(11)
C73 0.0180(13) 0.0126(12) 0.0152(13) -0.0060(10) -0.0014(10) -0.0009(10)
C74 0.0187(14) 0.0133(12) 0.0184(14) -0.0091(10) 0.0000(11) -0.0026(10)
C75 0.0210(14) 0.0210(14) 0.0162(14) -0.0044(11) 0.0040(11) -0.0072(11)
C76 0.0213(13) 0.0149(12) 0.0159(13) -0.0047(10) 0.0049(10) -0.0044(10)
C77 0.0134(12) 0.0134(13) 0.0152(13) -0.0024(10) -0.0058(10) 0.0000(10)
C78 0.0218(14) 0.0169(13) 0.0314(16) -0.0116(12) 0.0049(12) -0.0035(11)
C79 0.0370(17) 0.0234(15) 0.0286(16) -0.0072(12) 0.0044(13) -0.0152(13)
C80 0.0285(16) 0.0263(15) 0.0263(16) -0.0004(12) 0.0003(12) -0.0081(12)
_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
Cl1 C79 1.755(3) . ?
Cl2 C79 1.775(3) . ?
Cl3 C80 1.752(3) . ?
Cl4 C80 1.760(3) . ?
O1 C62 1.203(3) . ?
O2 C62 1.324(3) . ?
O2 C63 1.465(3) . ?
O3 C66 1.389(3) . ?
O3 C70 1.429(3) . ?
O4 C72 1.322(3) . ?
O4 C71 1.454(3) . ?
O5 C72 1.198(3) . ?
O8 C68 1.376(3) . ?
O8 C76 1.447(2) . ?
O7 C74 1.335(3) . ?
O7 C75 1.457(3) . ?
O6 C74 1.203(3) . ?
O9 C77 1.201(2) . ?
O10 C77 1.321(2) . ?
O10 C78 1.445(2) . ?
C1 C5 1.490(3) . ?
C1 C2 1.493(3) . ?
C1 C61 1.519(3) . ?
C1 C9 1.596(3) . ?
C2 C12 1.383(3) . ?
C2 C3 1.427(3) . ?
C3 C15 1.397(3) . ?
C3 C4 1.451(3) . ?
C4 C18 1.390(4) . ?
C4 C5 1.441(3) . ?
C5 C6 1.378(4) . ?
C6 C20 1.449(4) . ?
C6 C7 1.475(4) . ?
C7 C8 1.379(4) . ?
C7 C22 1.452(4) . ?
C8 C25 1.438(3) . ?
C8 C9 1.491(3) . ?
C9 C10 1.489(3) . ?
C9 C61 1.517(3) . ?
C10 C11 1.382(3) . ?
C10 C26 1.437(3) . ?
C11 C29 1.434(3) . ?
C11 C12 1.462(3) . ?
C12 C13 1.436(3) . ?
C13 C14 1.379(4) . ?
C13 C30 1.481(3) . ?
C14 C15 1.446(3) . ?
C14 C33 1.476(3) . ?
C15 C16 1.451(4) . ?
C16 C17 1.380(4) . ?
C16 C34 1.454(4) . ?
C17 C37 1.449(4) . ?
C17 C18 1.454(4) . ?
C18 C19 1.439(4) . ?
C19 C20 1.396(4) . ?
C19 C38 1.450(4) . ?
C20 C21 1.451(4) . ?
C21 C40 1.384(4) . ?
C21 C22 1.450(4) . ?
C22 C23 1.389(4) . ?
C23 C24 1.438(4) . ?
C23 C42 1.448(4) . ?
C24 C25 1.391(4) . ?
C24 C44 1.452(4) . ?
C25 C26 1.448(3) . ?
C26 C27 1.396(3) . ?
C27 C28 1.438(4) . ?
C27 C45 1.447(4) . ?
C28 C29 1.391(4) . ?
C28 C47 1.471(3) . ?
C29 C30 1.476(3) . ?
C30 C73 1.499(3) . ?
C30 C31 1.632(3) . ?
C31 C48 1.481(4) . ?
C31 C32 1.491(4) . ?
C31 C73 1.500(3) . ?
C32 C33 1.376(4) . ?
C32 C50 1.437(4) . ?
C33 C34 1.442(4) . ?
C34 C35 1.393(4) . ?
C35 C51 1.435(4) . ?
C35 C36 1.447(4) . ?
C36 C37 1.383(4) . ?
C36 C53 1.461(4) . ?
C37 C38 1.452(4) . ?
C38 C39 1.391(4) . ?
C39 C54 1.446(4) . ?
C39 C40 1.446(4) . ?
C40 C41 1.451(4) . ?
C41 C42 1.388(4) . ?
C41 C55 1.451(4) . ?
C42 C43 1.454(4) . ?
C43 C57 1.388(4) . ?
C43 C44 1.447(4) . ?
C44 C45 1.394(4) . ?
C45 C46 1.448(4) . ?
C46 C58 1.391(4) . ?
C46 C47 1.447(4) . ?
C47 C48 1.382(4) . ?
C48 C49 1.442(4) . ?
C49 C59 1.391(4) . ?
C49 C50 1.446(4) . ?
C50 C51 1.397(4) . ?
C51 C52 1.452(4) . ?
C52 C60 1.390(4) . ?
C52 C53 1.445(4) . ?
C53 C54 1.394(4) . ?
C54 C55 1.449(4) . ?
C55 C56 1.391(4) . ?
C56 C57 1.447(4) . ?
C56 C60 1.451(4) . ?
C57 C58 1.450(4) . ?
C58 C59 1.441(4) . ?
C59 C60 1.446(4) . ?
C61 C62 1.512(4) . ?
C61 C77 1.525(3) . ?
C63 C64 1.500(3) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C69 1.386(4) . ?
C64 C65 1.397(4) . ?
C65 C66 1.385(4) . ?
C65 H65 0.9300 . ?
C66 C67 1.380(4) . ?
C67 C68 1.385(4) . ?
C67 H67 0.9300 . ?
C68 C69 1.394(4) . ?
C69 H69 0.9300 . ?
C70 C71 1.507(4) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C73 1.520(4) . ?
C73 C74 1.517(4) . ?
C75 C76 1.494(3) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
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
C62 O2 C63 116.24(19) . . ?
C66 O3 C70 117.78(19) . . ?
C72 O4 C71 118.3(2) . . ?
C68 O8 C76 117.39(17) . . ?
C74 O7 C75 116.38(19) . . ?
C77 O10 C78 115.36(16) . . ?
C5 C1 C2 104.8(2) . . ?
C5 C1 C61 124.5(2) . . ?
C2 C1 C61 128.2(2) . . ?
C5 C1 C9 116.0(2) . . ?
C2 C1 C9 115.60(19) . . ?
C61 C1 C9 58.21(15) . . ?
C12 C2 C3 118.9(2) . . ?
C12 C2 C1 122.7(2) . . ?
C3 C2 C1 108.6(2) . . ?
C15 C3 C2 120.9(2) . . ?
C15 C3 C4 119.7(2) . . ?
C2 C3 C4 108.8(2) . . ?
C18 C4 C5 120.9(2) . . ?
C18 C4 C3 120.0(2) . . ?
C5 C4 C3 108.3(2) . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 C1 122.9(2) . . ?
C4 C5 C1 108.3(2) . . ?
C5 C6 C20 120.0(2) . . ?
C5 C6 C7 120.7(2) . . ?
C20 C6 C7 107.5(2) . . ?
C8 C7 C22 119.7(2) . . ?
C8 C7 C6 121.2(2) . . ?
C22 C7 C6 107.3(2) . . ?
C7 C8 C25 119.8(2) . . ?
C7 C8 C9 122.9(2) . . ?
C25 C8 C9 107.9(2) . . ?
C10 C9 C8 105.4(2) . . ?
C10 C9 C61 128.0(2) . . ?
C8 C9 C61 123.9(2) . . ?
C10 C9 C1 116.0(2) . . ?
C8 C9 C1 115.6(2) . . ?
C61 C9 C1 58.34(15) . . ?
C11 C10 C26 118.8(2) . . ?
C11 C10 C9 122.8(2) . . ?
C26 C10 C9 108.1(2) . . ?
C10 C11 C29 121.0(2) . . ?
C10 C11 C12 121.1(2) . . ?
C29 C11 C12 108.2(2) . . ?
C2 C12 C13 120.6(2) . . ?
C2 C12 C11 121.3(2) . . ?
C13 C12 C11 108.1(2) . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 C30 122.7(2) . . ?
C12 C13 C30 108.3(2) . . ?
C13 C14 C15 118.9(2) . . ?
C13 C14 C33 121.2(2) . . ?
C15 C14 C33 107.3(2) . . ?
C3 C15 C14 119.7(2) . . ?
C3 C15 C16 119.9(2) . . ?
C14 C15 C16 108.7(2) . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 C34 120.2(2) . . ?
C15 C16 C34 107.7(2) . . ?
C16 C17 C37 120.3(2) . . ?
C16 C17 C18 119.7(2) . . ?
C37 C17 C18 108.1(2) . . ?
C4 C18 C19 119.8(2) . . ?
C4 C18 C17 120.2(2) . . ?
C19 C18 C17 108.0(2) . . ?
C20 C19 C18 119.3(2) . . ?
C20 C19 C38 120.0(2) . . ?
C18 C19 C38 108.2(2) . . ?
C19 C20 C6 120.4(2) . . ?
C19 C20 C21 119.3(2) . . ?
C6 C20 C21 108.7(2) . . ?
C40 C21 C22 120.6(2) . . ?
C40 C21 C20 120.4(2) . . ?
C22 C21 C20 107.7(2) . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 C7 120.6(2) . . ?
C21 C22 C7 108.7(2) . . ?
C22 C23 C24 119.3(2) . . ?
C22 C23 C42 120.2(2) . . ?
C24 C23 C42 108.5(2) . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 C44 120.3(2) . . ?
C23 C24 C44 108.1(2) . . ?
C24 C25 C8 120.5(2) . . ?
C24 C25 C26 120.0(2) . . ?
C8 C25 C26 108.8(2) . . ?
C27 C26 C10 120.5(2) . . ?
C27 C26 C25 120.0(2) . . ?
C10 C26 C25 108.7(2) . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 C45 119.8(2) . . ?
C28 C27 C45 108.5(2) . . ?
C29 C28 C27 119.2(2) . . ?
C29 C28 C47 120.8(2) . . ?
C27 C28 C47 107.8(2) . . ?
C28 C29 C11 120.2(2) . . ?
C28 C29 C30 123.1(2) . . ?
C11 C29 C30 108.4(2) . . ?
C29 C30 C13 105.65(19) . . ?
C29 C30 C73 125.7(2) . . ?
C13 C30 C73 126.3(2) . . ?
C29 C30 C31 115.7(2) . . ?
C13 C30 C31 116.1(2) . . ?
C73 C30 C31 57.07(15) . . ?
C48 C31 C32 105.5(2) . . ?
C48 C31 C73 126.5(2) . . ?
C32 C31 C73 126.3(2) . . ?
C48 C31 C30 115.0(2) . . ?
C32 C31 C30 114.8(2) . . ?
C73 C31 C30 57.02(15) . . ?
C33 C32 C50 119.3(2) . . ?
C33 C32 C31 123.1(2) . . ?
C50 C32 C31 108.0(2) . . ?
C32 C33 C34 119.6(2) . . ?
C32 C33 C14 121.3(2) . . ?
C34 C33 C14 107.7(2) . . ?
C35 C34 C33 121.3(2) . . ?
C35 C34 C16 119.2(2) . . ?
C33 C34 C16 108.6(2) . . ?
C34 C35 C51 119.0(2) . . ?
C34 C35 C36 120.4(2) . . ?
C51 C35 C36 108.3(2) . . ?
C37 C36 C35 120.0(2) . . ?
C37 C36 C53 119.8(2) . . ?
C35 C36 C53 107.7(2) . . ?
C36 C37 C17 119.9(2) . . ?
C36 C37 C38 120.5(2) . . ?
C17 C37 C38 107.7(2) . . ?
C39 C38 C19 120.2(2) . . ?
C39 C38 C37 119.8(2) . . ?
C19 C38 C37 108.0(2) . . ?
C38 C39 C54 120.0(2) . . ?
C38 C39 C40 119.6(2) . . ?
C54 C39 C40 108.2(2) . . ?
C21 C40 C39 120.3(2) . . ?
C21 C40 C41 119.9(2) . . ?
C39 C40 C41 108.0(2) . . ?
C42 C41 C55 120.4(2) . . ?
C42 C41 C40 119.6(2) . . ?
C55 C41 C40 107.8(2) . . ?
C41 C42 C23 120.3(2) . . ?
C41 C42 C43 119.8(2) . . ?
C23 C42 C43 107.6(2) . . ?
C57 C43 C44 120.2(2) . . ?
C57 C43 C42 119.8(2) . . ?
C44 C43 C42 108.0(2) . . ?
C45 C44 C43 120.1(2) . . ?
C45 C44 C24 119.5(2) . . ?
C43 C44 C24 107.8(2) . . ?
C44 C45 C27 120.5(2) . . ?
C44 C45 C46 119.9(2) . . ?
C27 C45 C46 108.0(2) . . ?
C58 C46 C47 120.9(2) . . ?
C58 C46 C45 119.7(2) . . ?
C47 C46 C45 108.4(2) . . ?
C48 C47 C46 119.4(2) . . ?
C48 C47 C28 121.2(2) . . ?
C46 C47 C28 107.3(2) . . ?
C47 C48 C49 119.6(2) . . ?
C47 C48 C31 123.4(2) . . ?
C49 C48 C31 107.9(2) . . ?
C59 C49 C48 121.2(2) . . ?
C59 C49 C50 119.9(2) . . ?
C48 C49 C50 108.8(2) . . ?
C51 C50 C32 121.3(2) . . ?
C51 C50 C49 119.8(2) . . ?
C32 C50 C49 108.5(2) . . ?
C50 C51 C35 119.3(2) . . ?
C50 C51 C52 120.0(2) . . ?
C35 C51 C52 108.4(2) . . ?
C60 C52 C53 120.4(2) . . ?
C60 C52 C51 119.9(2) . . ?
C53 C52 C51 107.9(2) . . ?
C54 C53 C52 119.6(2) . . ?
C54 C53 C36 119.6(2) . . ?
C52 C53 C36 107.8(2) . . ?
C53 C54 C39 120.3(2) . . ?
C53 C54 C55 120.1(2) . . ?
C39 C54 C55 108.0(2) . . ?
C56 C55 C54 120.2(2) . . ?
C56 C55 C41 119.7(2) . . ?
C54 C55 C41 108.0(2) . . ?
C55 C56 C57 119.9(2) . . ?
C55 C56 C60 119.6(2) . . ?
C57 C56 C60 108.1(2) . . ?
C43 C57 C56 120.5(2) . . ?
C43 C57 C58 119.6(2) . . ?
C56 C57 C58 107.9(2) . . ?
C46 C58 C59 119.6(2) . . ?
C46 C58 C57 120.5(2) . . ?
C59 C58 C57 107.9(2) . . ?
C49 C59 C58 119.1(2) . . ?
C49 C59 C60 120.5(2) . . ?
C58 C59 C60 108.5(2) . . ?
C52 C60 C59 119.9(2) . . ?
C52 C60 C56 120.0(2) . . ?
C59 C60 C56 107.6(2) . . ?
C62 C61 C9 123.4(2) . . ?
C62 C61 C1 120.3(2) . . ?
C9 C61 C1 63.45(16) . . ?
C62 C61 C77 110.53(18) . . ?
C9 C61 C77 115.1(2) . . ?
C1 C61 C77 117.08(19) . . ?
O1 C62 O2 125.9(2) . . ?
O1 C62 C61 122.0(2) . . ?
O2 C62 C61 112.1(2) . . ?
O2 C63 C64 108.09(19) . . ?
O2 C63 H63A 110.1 . . ?
C64 C63 H63A 110.1 . . ?
O2 C63 H63B 110.1 . . ?
C64 C63 H63B 110.1 . . ?
H63A C63 H63B 108.4 . . ?
C69 C64 C65 120.1(2) . . ?
C69 C64 C63 120.0(2) . . ?
C65 C64 C63 119.9(2) . . ?
C66 C65 C64 118.7(2) . . ?
C66 C65 H65 120.7 . . ?
C64 C65 H65 120.7 . . ?
C67 C66 C65 121.8(2) . . ?
C67 C66 O3 116.2(2) . . ?
C65 C66 O3 121.8(2) . . ?
C66 C67 C68 119.1(2) . . ?
C66 C67 H67 120.5 . . ?
C68 C67 H67 120.5 . . ?
O8 C68 C67 123.7(2) . . ?
O8 C68 C69 116.1(2) . . ?
C67 C68 C69 120.2(2) . . ?
C64 C69 C68 120.0(2) . . ?
C64 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
O3 C70 C71 110.2(2) . . ?
O3 C70 H70A 109.6 . . ?
C71 C70 H70A 109.6 . . ?
O3 C70 H70B 109.6 . . ?
C71 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
O4 C71 C70 105.7(2) . . ?
O4 C71 H71A 110.6 . . ?
C70 C71 H71A 110.6 . . ?
O4 C71 H71B 110.6 . . ?
C70 C71 H71B 110.6 . . ?
H71A C71 H71B 108.7 . . ?
O5 C72 O4 126.2(2) . . ?
O5 C72 C73 124.7(2) . . ?
O4 C72 C73 109.2(2) . . ?
C30 C73 C31 65.91(16) . . ?
C30 C73 C74 117.2(2) . . ?
C31 C73 C74 116.1(2) . . ?
C30 C73 C72 115.7(2) . . ?
C31 C73 C72 118.6(2) . . ?
C74 C73 C72 114.7(2) . . ?
O6 C74 O7 126.0(2) . . ?
O6 C74 C73 123.6(2) . . ?
O7 C74 C73 110.4(2) . . ?
O7 C75 C76 109.45(19) . . ?
O7 C75 H75A 109.8 . . ?
C76 C75 H75A 109.8 . . ?
O7 C75 H75B 109.8 . . ?
C76 C75 H75B 109.8 . . ?
H75A C75 H75B 108.2 . . ?
O8 C76 C75 112.24(16) . . ?
O8 C76 H76A 109.2 . . ?
C75 C76 H76A 109.2 . . ?
O8 C76 H76B 109.2 . . ?
C75 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
O9 C77 O10 125.93(16) . . ?
O9 C77 C61 123.98(17) . . ?
O10 C77 C61 110.09(16) . . ?
O10 C78 H78A 109.5 . . ?
O10 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O10 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Cl1 C79 Cl2 111.96(16) . . ?
Cl1 C79 H79A 109.2 . . ?
Cl2 C79 H79A 109.2 . . ?
Cl1 C79 H79B 109.2 . . ?
Cl2 C79 H79B 109.2 . . ?
H79A C79 H79B 107.9 . . ?
Cl3 C80 Cl4 113.33(16) . . ?
Cl3 C80 H80A 108.9 . . ?
Cl4 C80 H80A 108.9 . . ?
Cl3 C80 H80B 108.9 . . ?
Cl4 C80 H80B 108.9 . . ?
H80A C80 H80B 107.7 . . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full 25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max 0.783
_refine_diff_density_min -0.693
_refine_diff_density_rms 0.069
# Attachment '7084_web_deposit_cif_file_1_NikosChronakis_1315474319.e,e,trans-1.cif'
#######################################################################
#
# Cambridge Crystallographic Data Centre
# CCDC
#
#######################################################################
#
# If this CIF has been generated directly or indirectly from an entry in the
# Cambridge Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting from
# the CCDC's data processing and validation procedures. Files generated from
# CSD entries are Copyright 2011 Cambridge Crystallographic Data Centre. They
# may be used in bona fide research applications only, and may not be copied or
# further disseminated in any form, whether machine-readable or not, except for
# the purposes of generating routine backup copies on your local computer
# system.
#
# Files arising from any other source may also contain material that is the
# copyright of third parties, including the originator, and you should check
# with the originator concerning the permitted uses of the information
# contained in this CIF.
#
# For further information on the CCDC and the free tools enCIFer and Mercury
# for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk
#
#######################################################################
data_shelxl2
_database_code_depnum_ccdc_archive 'CCDC 843536'
#TrackingRef '7084_web_deposit_cif_file_1_NikosChronakis_1315474319.e,e,trans-1.cif'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 13.4764(4)
_cell_length_b 19.7789(4)
_cell_length_c 26.0709(7)
_cell_angle_alpha 72.890(2)
_cell_angle_beta 78.690(2)
_cell_angle_gamma 70.885(2)
_cell_volume 6236.98
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.3657(3) 0.5599(2) 0.47149(16)
Cl2 Cl 0.2462(3) 0.7129(3) 0.44026(18)
C183 C 0.2551(5) 0.6306(3) 0.4860(3)
H18E H 0.1920 0.6164 0.4875
H18F H 0.2575 0.6365 0.5213
Cl3 Cl 0.78752(13) 0.82201(8) 0.27933(6)
Cl4 Cl 0.70225(11) 0.90956(8) 0.35763(6)
C184 C 0.8012(4) 0.8909(3) 0.3050(2)
H18G H 0.8699 0.8748 0.3181
H18H H 0.7974 0.9357 0.2764
O1 O 0.7324(2) 0.08885(17) 0.31693(12)
O2 O 0.7451(2) 0.19587(15) 0.25964(11)
O3 O 0.7300(2) -0.02584(17) 0.17940(12)
O4 O 0.9147(2) -0.05884(17) 0.11223(13)
O5 O 1.0663(3) -0.14924(19) 0.12692(17)
O6 O 1.0973(3) 0.0194(2) 0.01016(13)
O7 O 0.9618(2) 0.09003(17) 0.05407(12)
O8 O 0.7604(3) 0.20111(18) 0.04708(13)
O9 O 0.7439(2) 0.18898(17) 0.38941(12)
O10 O 0.9168(2) 0.16584(17) 0.39465(12)
O11 O 1.1705(3) 0.00733(18) 0.54610(12)
O12 O 1.3375(3) -0.01032(18) 0.46504(13)
O13 O 1.5134(3) -0.0338(2) 0.44218(14)
O14 O 1.4495(3) 0.1649(2) 0.33443(14)
O15 O 1.4008(3) 0.13993(17) 0.42378(12)
O16 O 1.2108(3) 0.25066(17) 0.44994(13)
C1 C 0.9631(3) 0.0677(2) 0.32281(16)
C2 C 1.0440(3) 0.0301(2) 0.36155(15)
C3 C 1.0775(3) -0.0468(2) 0.36328(16)
C4 C 1.0288(3) -0.0586(2) 0.32251(16)
C5 C 0.9658(3) 0.0112(2) 0.29534(16)
C6 C 0.9629(3) 0.0262(2) 0.24029(16)
C7 C 0.9693(3) 0.0986(2) 0.20510(16)
C8 C 0.9775(3) 0.1527(2) 0.22595(16)
C9 C 0.9687(3) 0.1455(2) 0.28500(16)
C10 C 1.0564(3) 0.1715(2) 0.29200(16)
C11 C 1.1234(3) 0.1343(2) 0.33188(16)
C12 C 1.1168(3) 0.0624(2) 0.36704(15)
C13 C 1.2215(3) 0.0186(2) 0.37908(16)
C14 C 1.2532(3) -0.0565(2) 0.38228(17)
C15 C 1.1794(3) -0.0900(2) 0.37410(17)
C16 C 1.2368(4) -0.1461(2) 0.34485(18)
C17 C 1.1899(3) -0.1570(2) 0.30665(18)
C18 C 1.0836(3) -0.1118(2) 0.29454(18)
C19 C 1.0774(3) -0.0972(2) 0.23807(17)
C20 C 1.0166(3) -0.0289(2) 0.21138(17)
C21 C 1.0472(3) 0.0083(2) 0.15466(16)
C22 C 1.0273(3) 0.0866(2) 0.15492(16)
C23 C 1.0973(3) 0.1264(2) 0.12803(16)
C24 C 1.1106(3) 0.1806(2) 0.15048(16)
C25 C 1.0520(3) 0.1928(2) 0.19876(16)
C26 C 1.1003(3) 0.2042(2) 0.23924(16)
C27 C 1.2064(3) 0.2026(2) 0.22958(17)
C28 C 1.2744(3) 0.1669(2) 0.27205(17)
C29 C 1.2326(3) 0.1343(2) 0.32222(17)
C30 C 1.2949(3) 0.0650(2) 0.35742(17)
C31 C 1.4091(3) 0.0266(2) 0.33108(18)
C32 C 1.4287(3) -0.0526(2) 0.33156(18)
C33 C 1.3586(3) -0.0924(2) 0.35784(18)
C34 C 1.3461(3) -0.1474(2) 0.33515(18)
C35 C 1.4047(3) -0.1603(2) 0.28725(19)
C36 C 1.3566(4) -0.1716(2) 0.24665(19)
C37 C 1.2496(3) -0.1699(2) 0.25628(18)
C38 C 1.1833(3) -0.1335(2) 0.21322(18)
C39 C 1.2231(3) -0.1008(2) 0.16271(18)
C40 C 1.1615(3) -0.0320(2) 0.12720(17)
C41 C 1.2332(3) 0.0150(3) 0.10554(17)
C42 C 1.2021(3) 0.0899(2) 0.10313(16)
C43 C 1.2768(3) 0.1233(2) 0.11124(17)
C44 C 1.2205(3) 0.1793(2) 0.14040(17)
C45 C 1.2667(3) 0.1905(2) 0.17903(18)
C46 C 1.3738(3) 0.1460(2) 0.19019(18)
C47 C 1.3786(3) 0.1311(2) 0.24705(18)
C48 C 1.4399(3) 0.0632(3) 0.27439(18)
C49 C 1.4914(3) 0.0072(3) 0.24598(19)
C50 C 1.4859(3) -0.0638(2) 0.28106(19)
C51 C 1.4768(3) -0.1175(2) 0.25920(19)
C52 C 1.4733(3) -0.1020(3) 0.20155(19)
C53 C 1.3973(3) -0.1357(2) 0.19414(19)
C54 C 1.3316(3) -0.0997(2) 0.15371(18)
C55 C 1.3371(3) -0.0288(3) 0.11887(18)
C56 C 1.4106(3) 0.0029(3) 0.12593(18)
C57 C 1.3795(3) 0.0813(3) 0.12166(18)
C58 C 1.4290(3) 0.0924(3) 0.16166(18)
C59 C 1.4889(3) 0.0212(3) 0.19084(19)
C60 C 1.4783(3) -0.0345(3) 0.16806(19)
C61 C 0.8703(3) 0.1365(2) 0.32319(16)
C62 C 0.7743(3) 0.1376(2) 0.29973(16)
C63 C 0.6531(3) 0.2013(2) 0.23467(18)
H63A H 0.6182 0.2529 0.2193
H63B H 0.6033 0.1813 0.2622
C64 C 0.6846(3) 0.1602(2) 0.19108(17)
C65 C 0.6921(3) 0.0862(2) 0.20329(17)
H65 H 0.6763 0.0614 0.2387
C66 C 0.7231(3) 0.0485(2) 0.16274(17)
C67 C 0.7470(3) 0.0847(2) 0.10981(17)
H67 H 0.7674 0.0597 0.0826
C68 C 0.7399(3) 0.1594(3) 0.09817(17)
C69 C 0.7083(3) 0.1982(2) 0.13839(18)
H69 H 0.7031 0.2482 0.1301
C70 C 0.7406(4) -0.0664(3) 0.1406(2)
H70A H 0.7170 -0.0322 0.1071
H70B H 0.6956 -0.0989 0.1536
C71 C 0.8521(4) -0.1112(2) 0.13003(19)
H71A H 0.8758 -0.1478 0.1626
H71B H 0.8583 -0.1363 0.1022
C72 C 1.0178(3) -0.0853(2) 0.11596(17)
C73 C 1.0609(3) -0.0209(2) 0.10559(17)
C74 C 1.0432(3) 0.0318(3) 0.05050(18)
C75 C 0.9314(4) 0.1467(3) 0.00491(18)
H75A H 0.9678 0.1285 -0.0265
H75B H 0.9513 0.1902 0.0036
C76 C 0.8160(4) 0.1664(3) 0.00419(18)
H76A H 0.7967 0.1997 -0.0303
H76B H 0.7958 0.1221 0.0083
C77 C 0.8355(3) 0.1672(2) 0.37265(17)
C78 C 0.8940(4) 0.1896(3) 0.44502(18)
H78A H 0.8472 0.1645 0.4709
H78B H 0.8606 0.2424 0.4383
C79 C 0.9987(4) 0.1696(3) 0.46611(17)
C80 C 1.0377(4) 0.0994(3) 0.49884(17)
H80 H 0.9971 0.0666 0.5096
C81 C 1.1375(4) 0.0787(3) 0.51527(18)
C82 C 1.1983(4) 0.1274(3) 0.49976(17)
H82 H 1.2654 0.1133 0.5107
C83 C 1.1579(4) 0.1976(3) 0.46772(18)
C84 C 1.0580(4) 0.2194(3) 0.45020(18)
H84 H 1.0318 0.2663 0.4283
C85 C 1.2795(4) -0.0218(3) 0.55830(19)
H85A H 1.2831 -0.0556 0.5939
H85B H 1.3054 0.0184 0.5586
C86 C 1.3472(4) -0.0611(3) 0.5175(2)
H86A H 1.4203 -0.0785 0.5251
H86B H 1.3248 -0.1035 0.5187
C87 C 1.4239(3) -0.0020(2) 0.43298(18)
C88 C 1.3961(3) 0.0545(2) 0.38046(18)
C89 C 1.4223(4) 0.1249(3) 0.37521(18)
C90 C 1.4004(4) 0.2123(3) 0.4261(2)
H90A H 1.3892 0.2471 0.3912
H90B H 1.4675 0.2100 0.4359
C91 C 1.3125(4) 0.2364(3) 0.46782(18)
H91A H 1.3194 0.1982 0.5013
H91B H 1.3171 0.2809 0.4746
O17 O -0.1264(2) 0.29907(17) 0.91175(12)
O18 O -0.0683(2) 0.32060(17) 0.82347(12)
O19 O -0.2730(3) 0.4848(2) 0.63893(16)
O20 O -0.0818(3) 0.5257(2) 0.60615(13)
O21 O 0.0111(3) 0.5716(3) 0.53261(18)
O22 O 0.2217(3) 0.4003(2) 0.54128(13)
O23 O 0.0799(3) 0.36655(17) 0.58737(12)
O24 O -0.0043(3) 0.25035(18) 0.64275(14)
O25 O 0.0986(2) 0.24276(17) 0.96106(12)
O26 O 0.0019(2) 0.35715(17) 0.96889(11)
O27 O 0.1718(3) 0.4958(2) 1.07156(15)
O28 O 0.3050(3) 0.5298(2) 0.97164(15)
O29 O 0.4483(5) 0.5649(4) 0.9411(3)
O30 O 0.6019(3) 0.3902(2) 0.90698(14)
O31 O 0.4788(2) 0.37004(17) 0.97639(13)
O32 O 0.3914(2) 0.25826(17) 1.03952(13)
C92 C 0.0460(3) 0.4075(2) 0.85051(15)
C93 C -0.0007(3) 0.4566(2) 0.79953(15)
C94 C -0.0115(3) 0.5311(2) 0.79831(16)
C95 C 0.0367(3) 0.5321(2) 0.84325(16)
C96 C 0.0787(3) 0.4569(2) 0.87250(15)
C97 C 0.1738(3) 0.4364(2) 0.89320(15)
C98 C 0.2534(3) 0.3666(2) 0.88815(15)
C99 C 0.2356(3) 0.3206(2) 0.86269(15)
C100 C 0.1315(3) 0.3323(2) 0.84459(15)
C101 C 0.1581(3) 0.3194(2) 0.78941(15)
C102 C 0.1042(3) 0.3663(2) 0.74579(15)
C103 C 0.0242(3) 0.4356(2) 0.75121(16)
C104 C 0.0284(3) 0.4890(2) 0.70065(15)
C105 C 0.0153(3) 0.5619(2) 0.69933(16)
C106 C -0.0048(3) 0.5833(2) 0.74933(16)
C107 C 0.0496(3) 0.6374(2) 0.74417(17)
C108 C 0.0955(3) 0.6376(2) 0.78717(18)
C109 C 0.0892(3) 0.5840(2) 0.83796(16)
C110 C 0.1859(3) 0.5630(2) 0.86140(17)
C111 C 0.2267(3) 0.4902(2) 0.88945(16)
C112 C 0.3416(3) 0.4527(2) 0.88881(16)
C113 C 0.3560(3) 0.3786(2) 0.88082(16)
C114 C 0.4356(3) 0.3468(2) 0.84557(16)
C115 C 0.4160(3) 0.3009(2) 0.81683(16)
C116 C 0.3170(3) 0.2886(2) 0.82550(16)
C117 C 0.2702(3) 0.2881(2) 0.78057(16)
C118 C 0.3230(3) 0.3004(2) 0.72836(16)
C119 C 0.2656(3) 0.3463(2) 0.68313(16)
C120 C 0.1576(3) 0.3776(2) 0.69232(15)
C121 C 0.1018(3) 0.4513(2) 0.66053(16)
C122 C 0.1768(3) 0.4977(2) 0.61879(15)
C123 C 0.1628(3) 0.5722(2) 0.62578(16)
C124 C 0.0837(3) 0.6036(2) 0.66153(17)
C125 C 0.1037(3) 0.6503(2) 0.68966(18)
C126 C 0.2013(4) 0.6633(2) 0.68138(18)
C127 C 0.2502(4) 0.6628(2) 0.72686(18)
C128 C 0.1977(4) 0.6506(2) 0.77898(18)
C129 C 0.2546(3) 0.6050(2) 0.82436(17)
C130 C 0.3629(3) 0.5732(2) 0.81629(17)
C131 C 0.4192(3) 0.4985(2) 0.84787(17)
C132 C 0.4919(3) 0.4613(3) 0.80760(17)
C133 C 0.5045(3) 0.3892(2) 0.80819(17)
C134 C 0.5248(3) 0.3676(2) 0.75772(18)
C135 C 0.4705(3) 0.3140(2) 0.76304(17)
C136 C 0.4249(3) 0.3134(2) 0.71952(16)
C137 C 0.4324(3) 0.3665(2) 0.66894(16)
C138 C 0.3337(3) 0.3880(2) 0.64595(16)
C139 C 0.2921(3) 0.4602(2) 0.61785(16)
C140 C 0.3439(3) 0.5145(2) 0.61432(16)
C141 C 0.2653(3) 0.5831(2) 0.61927(16)
C142 C 0.2851(4) 0.6288(2) 0.64523(17)
C143 C 0.3848(4) 0.6074(2) 0.66763(18)
C144 C 0.3610(4) 0.6292(2) 0.71852(18)
C145 C 0.4156(3) 0.5836(2) 0.76217(18)
C146 C 0.4947(3) 0.5152(2) 0.75710(18)
C147 C 0.5166(3) 0.4950(2) 0.70815(17)
C148 C 0.5326(3) 0.4188(3) 0.70848(18)
C149 C 0.4856(3) 0.4186(3) 0.66314(17)
C150 C 0.4406(3) 0.4947(3) 0.63535(17)
C151 C 0.4592(4) 0.5423(3) 0.66264(18)
C152 C 0.0313(3) 0.3331(2) 0.88259(15)
C153 C -0.0620(3) 0.3142(2) 0.87412(17)
C154 C -0.1671(3) 0.3165(2) 0.81032(17)
H15A H -0.2275 0.3517 0.8243
H15B H -0.1750 0.2673 0.8256
C155 C -0.1577(3) 0.3351(2) 0.74966(17)
C156 C -0.0871(3) 0.2859(2) 0.72244(17)
H156 H -0.0463 0.2410 0.7415
C157 C -0.0769(4) 0.3037(3) 0.66601(18)
C158 C -0.1379(4) 0.3700(3) 0.63773(18)
H158 H -0.1318 0.3816 0.6002
C159 C -0.2079(3) 0.4189(3) 0.66553(19)
C160 C -0.2187(3) 0.4024(2) 0.72163(17)
H160 H -0.2659 0.4358 0.7401
C161 C 0.0232(5) 0.2656(3) 0.5858(2)
H16A H -0.0378 0.2991 0.5681
H16B H 0.0431 0.2201 0.5743
C162 C 0.1121(4) 0.2991(3) 0.56904(18)
H16C H 0.1748 0.2651 0.5851
H16D H 0.1282 0.3101 0.5301
C163 C 0.1430(3) 0.4097(2) 0.57215(16)
C164 C 0.0999(3) 0.4719(2) 0.60009(16)
C165 C 0.0041(4) 0.5290(2) 0.57496(17)
C166 C -0.1819(4) 0.5737(3) 0.5881(2)
H16E H -0.2094 0.6127 0.6070
H16F H -0.1725 0.5962 0.5497
C167 C -0.2524(6) 0.5319(5) 0.5985(7)
H16G H -0.3202 0.5682 0.5916
H16H H -0.2332 0.5071 0.5694
C168 C 0.0490(3) 0.3055(2) 0.94198(16)
C169 C 0.0158(4) 0.3361(3) 1.02655(17)
H16I H 0.0222 0.2840 1.0410
H16J H -0.0459 0.3636 1.0459
C170 C 0.1132(4) 0.3516(3) 1.03513(16)
C171 C 0.2104(4) 0.2999(3) 1.03239(17)
H171 H 0.2169 0.2559 1.0240
C172 C 0.2987(4) 0.3137(3) 1.04217(17)
C173 C 0.2892(4) 0.3794(3) 1.05547(17)
H173 H 0.3480 0.3883 1.0628
C174 C 0.1909(4) 0.4308(3) 1.05747(17)
C175 C 0.1031(4) 0.4173(3) 1.04722(17)
H175 H 0.0374 0.4523 1.0485
C176 C 0.4872(4) 0.2653(3) 1.0504(2)
H17A H 0.5310 0.2170 1.0674
H17B H 0.4706 0.2965 1.0753
C177 C 0.5468(4) 0.2979(3) 0.9998(2)
H17C H 0.6113 0.3024 1.0078
H17D H 0.5653 0.2666 0.9748
C178 C 0.5138(3) 0.4075(3) 0.92917(17)
C179 C 0.4228(3) 0.4736(2) 0.90801(17)
C180 C 0.3925(4) 0.5298(3) 0.94088(19)
C181 C 0.2706(4) 0.5752(3) 1.0111(2)
H18A H 0.2051 0.6132 1.0023
H18B H 0.3236 0.5992 1.0099
C182 C 0.2548(4) 0.5274(3) 1.0663(2)
H18C H 0.3198 0.4883 1.0741
H18D H 0.2387 0.5566 1.0925
#END