#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:11:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180064 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/10/7051089.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7051089
loop_
_publ_author_name
'Grepioni, Fabrizia'
'Gladiali, Serafino'
'Scaccianoce, Laura'
'Ribeiro, Paulinha'
'Braga, Dario'
_publ_section_title
;
 Crystal engineering of chiral superstructures based on
 (R)-(+)-1,1'-bi-2-naphthol and the alkali derivatives of racemic
 (R,S)-1,1'-bi-2-naphthol
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              690
_journal_paper_doi               10.1039/b009665m
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C40 H27 Cs O4'
_chemical_formula_weight         704.53
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.400(10)
_cell_angle_beta                 112.130(10)
_cell_angle_gamma                100.140(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6220(10)
_cell_length_b                   12.3900(10)
_cell_length_c                   12.5900(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1508.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.835
_diffrn_measured_fraction_theta_max 0.835
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4689
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1152P)²+3.7524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                3288
_reflns_number_total             4428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009665m.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1508.1(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051089
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cs1 Cs 0.00404(5) 0.24308(3) 0.16647(4) 0.0594(2) Uani 1 1 d . . .
O1 O -0.0906(4) 0.5918(3) 0.1346(3) 0.0370(9) Uani 1 1 d . . .
C1 C 0.2022(3) 0.59346(18) 0.2306(3) 0.0306(12) Uani 1 1 d G . .
C2 C 0.1960(3) 0.55282(19) 0.1259(3) 0.0343(13) Uani 1 1 d G . .
C3 C 0.2816(3) 0.6082(2) 0.0745(2) 0.0412(14) Uani 1 1 d G . .
H3 H 0.2775 0.5810 0.0044 0.049 Uiso 1 1 calc R . .
C4 C 0.3735(3) 0.7042(2) 0.1278(2) 0.0419(15) Uani 1 1 d G . .
H4 H 0.4308 0.7412 0.0933 0.050 Uiso 1 1 calc R . .
C5 C 0.3797(2) 0.74485(16) 0.2325(2) 0.0358(14) Uani 1 1 d G . .
C6 C 0.2941(2) 0.68948(15) 0.2839(2) 0.0324(13) Uani 1 1 d G . .
C7 C 0.3004(3) 0.7301(2) 0.3886(2) 0.0353(13) Uani 1 1 d G . .
H7 H 0.2431 0.6931 0.4230 0.042 Uiso 1 1 calc R . .
C8 C 0.3922(3) 0.8261(2) 0.4419(2) 0.0464(16) Uani 1 1 d G . .
H8 H 0.3964 0.8533 0.5119 0.056 Uiso 1 1 calc R . .
C9 C 0.4779(3) 0.8815(2) 0.3904(3) 0.0511(18) Uani 1 1 d G . .
H9 H 0.5393 0.9458 0.4261 0.061 Uiso 1 1 calc R . .
C10 C 0.4716(3) 0.84086(19) 0.2857(3) 0.0447(16) Uani 1 1 d G . .
H10 H 0.5289 0.8779 0.2513 0.054 Uiso 1 1 calc R . .
O2 O 0.1170(4) 0.4527(3) 0.0792(4) 0.0422(10) Uani 1 1 d . . .
H200 H 0.1076 0.4250 0.0037 0.050 Uiso 1 1 d . . .
C11 C 0.1030(2) 0.5264(2) 0.2807(2) 0.0309(12) Uani 1 1 d G . .
C12 C -0.0359(3) 0.5340(2) 0.2291(2) 0.0313(12) Uani 1 1 d G . .
C13 C -0.1316(2) 0.4750(3) 0.2688(3) 0.0416(14) Uani 1 1 d G . .
H13 H -0.2245 0.4801 0.2342 0.050 Uiso 1 1 calc R . .
C14 C -0.0885(2) 0.4082(3) 0.3601(3) 0.0478(16) Uani 1 1 d G . .
H14 H -0.1525 0.3687 0.3866 0.057 Uiso 1 1 calc R . .
C15 C 0.0503(2) 0.40055(18) 0.4117(2) 0.0415(14) Uani 1 1 d G . .
C16 C 0.14606(19) 0.45961(16) 0.3721(2) 0.0338(13) Uani 1 1 d G . .
C17 C 0.2849(2) 0.4519(3) 0.4237(3) 0.0470(16) Uani 1 1 d G . .
H17 H 0.3489 0.4915 0.3971 0.056 Uiso 1 1 calc R . .
C18 C 0.3280(3) 0.3852(3) 0.5150(3) 0.0598(19) Uani 1 1 d G . .
H18 H 0.4209 0.3800 0.5496 0.072 Uiso 1 1 calc R . .
C19 C 0.2323(3) 0.3261(3) 0.5547(3) 0.068(2) Uani 1 1 d G . .
H19 H 0.2611 0.2815 0.6158 0.081 Uiso 1 1 calc R . .
C20 C 0.0934(3) 0.3338(3) 0.5030(3) 0.0560(18) Uani 1 1 d G . .
H20 H 0.0294 0.2943 0.5296 0.067 Uiso 1 1 calc R . .
O3 O 0.1181(4) -0.0801(3) 0.0295(4) 0.0437(10) Uani 1 1 d . . .
H300 H -0.0548 0.1387 -0.0558 0.050 Uiso 1 1 d . . .
C21 C 0.2318(3) 0.10474(19) 0.0317(2) 0.0331(13) Uani 1 1 d G . .
C22 C 0.1895(3) 0.01728(17) 0.0880(3) 0.0351(13) Uani 1 1 d G . .
C23 C 0.2290(3) 0.0260(2) 0.2066(3) 0.0433(15) Uani 1 1 d G . .
H23 H 0.2007 -0.0325 0.2443 0.052 Uiso 1 1 calc R . .
C24 C 0.3108(3) 0.1222(2) 0.2689(2) 0.0457(15) Uani 1 1 d G . .
H24 H 0.3373 0.1281 0.3482 0.055 Uiso 1 1 calc R . .
C25 C 0.3532(2) 0.20969(18) 0.2125(2) 0.0381(14) Uani 1 1 d G . .
C26 C 0.3136(2) 0.20095(16) 0.0940(2) 0.0330(13) Uani 1 1 d G . .
C27 C 0.3560(3) 0.2884(2) 0.0376(3) 0.0414(15) Uani 1 1 d G . .
H27 H 0.3295 0.2826 -0.0417 0.050 Uiso 1 1 calc R . .
C28 C 0.4378(3) 0.38462(19) 0.0999(4) 0.0498(17) Uani 1 1 d G . .
H28 H 0.4661 0.4431 0.0622 0.060 Uiso 1 1 calc R . .
C29 C 0.4773(3) 0.39336(19) 0.2185(3) 0.058(2) Uani 1 1 d G . .
H29 H 0.5321 0.4577 0.2601 0.069 Uiso 1 1 calc R . .
C30 C 0.4350(3) 0.3059(2) 0.2748(3) 0.0530(17) Uani 1 1 d G . .
H30 H 0.4614 0.3117 0.3541 0.064 Uiso 1 1 calc R . .
O4 O 0.0232(4) 0.2140(3) -0.1169(4) 0.0394(10) Uani 1 1 d . . .
H400 H -0.0348 0.6993 0.1401 0.050 Uiso 1 1 d . . .
C31 C 0.1806(3) 0.0891(2) -0.1007(2) 0.0328(13) Uani 1 1 d G . .
C32 C 0.0865(3) 0.1529(2) -0.1647(3) 0.0343(13) Uani 1 1 d G . .
C33 C 0.0375(3) 0.1443(2) -0.2840(3) 0.0417(15) Uani 1 1 d G . .
H33 H -0.0255 0.1870 -0.3269 0.050 Uiso 1 1 calc R . .
C34 C 0.0826(3) 0.0720(2) -0.3392(2) 0.0460(15) Uani 1 1 d G . .
H34 H 0.0498 0.0662 -0.4190 0.055 Uiso 1 1 calc R . .
C35 C 0.1767(2) 0.00814(18) -0.2752(2) 0.0384(14) Uani 1 1 d G . .
C36 C 0.2257(2) 0.01670(16) -0.1559(2) 0.0318(13) Uani 1 1 d G . .
C37 C 0.3198(3) -0.0471(2) -0.0919(2) 0.0403(14) Uani 1 1 d G . .
H37 H 0.3525 -0.0414 -0.0121 0.048 Uiso 1 1 calc R . .
C38 C 0.3648(3) -0.1195(2) -0.1471(3) 0.0498(17) Uani 1 1 d G . .
H38 H 0.4278 -0.1622 -0.1042 0.060 Uiso 1 1 calc R . .
C39 C 0.3158(3) -0.1281(2) -0.2664(3) 0.0531(18) Uani 1 1 d G . .
H39 H 0.3460 -0.1765 -0.3033 0.064 Uiso 1 1 calc R . .
C40 C 0.2218(3) -0.0642(2) -0.3304(3) 0.0495(16) Uani 1 1 d G . .
H40 H 0.1890 -0.0700 -0.4102 0.059 Uiso 1 1 calc R . .
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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Cs1 O2 106.51(11) 2 . ?
O3 Cs1 C16 172.78(9) 2 . ?
O2 Cs1 C16 66.60(9) . . ?
O3 Cs1 C15 161.33(9) 2 . ?
O2 Cs1 C15 87.33(8) . . ?
C16 Cs1 C15 23.1 . . ?
O3 Cs1 C24 89.45(9) 2 . ?
O2 Cs1 C24 99.18(9) . . ?
C16 Cs1 C24 93.77(6) . . ?
C15 Cs1 C24 100.86(6) . . ?
O3 Cs1 C11 150.46(9) 2 . ?
O2 Cs1 C11 48.13(9) . . ?
C16 Cs1 C11 22.5 . . ?
C15 Cs1 C11 39.4 . . ?
C24 Cs1 C11 107.62(6) . . ?
O3 Cs1 C25 92.45(9) 2 . ?
O2 Cs1 C25 77.30(9) . . ?
C16 Cs1 C25 88.2 . . ?
C15 Cs1 C25 102.99(5) . . ?
C24 Cs1 C25 22.1 . . ?
C11 Cs1 C25 95.06(5) . . ?
O3 Cs1 C37 53.71(13) 2 2 ?
O2 Cs1 C37 138.66(17) . 2 ?
C16 Cs1 C37 129.83(10) . 2 ?
C15 Cs1 C37 107.63(11) . 2 ?
C24 Cs1 C37 114.67(14) . 2 ?
C11 Cs1 C37 131.43(11) . 2 ?
C25 Cs1 C37 132.33(12) . 2 ?
O3 Cs1 C36 55.03(14) 2 2 ?
O2 Cs1 C36 157.70(18) . 2 ?
C16 Cs1 C36 131.05(12) . 2 ?
C15 Cs1 C36 108.34(11) . 2 ?
C24 Cs1 C36 93.45(14) . 2 ?
C11 Cs1 C36 143.35(9) . 2 ?
C25 Cs1 C36 112.96(12) . 2 ?
C37 Cs1 C36 21.97(6) 2 2 ?
O3 Cs1 O4 43.78(10) 2 . ?
O2 Cs1 O4 64.44(10) . . ?
C16 Cs1 O4 130.07(7) . . ?
C15 Cs1 O4 151.77(7) . . ?
C24 Cs1 O4 84.82(7) . . ?
C11 Cs1 O4 112.40(7) . . ?
C25 Cs1 O4 72.37(7) . . ?
C37 Cs1 O4 94.55(14) 2 . ?
C36 Cs1 O4 98.79(13) 2 . ?
O3 Cs1 C14 142.11(9) 2 . ?
O2 Cs1 C14 89.97(9) . . ?
C16 Cs1 C14 39.1 . . ?
C15 Cs1 C14 22.0 . . ?
C24 Cs1 C14 121.99(6) . . ?
C11 Cs1 C14 44.6 . . ?
C25 Cs1 C14 124.82(5) . . ?
C37 Cs1 C14 91.40(10) 2 . ?
C36 Cs1 C14 98.86(9) 2 . ?
O4 Cs1 C14 146.65(7) . . ?
O3 Cs1 C23 69.90(10) 2 . ?
O2 Cs1 C23 112.29(9) . . ?
C16 Cs1 C23 114.16(6) . . ?
C15 Cs1 C23 117.00(7) . . ?
C24 Cs1 C23 21.4 . . ?
C11 Cs1 C23 128.99(6) . . ?
C25 Cs1 C23 37.7 . . ?
C37 Cs1 C23 95.19(13) 2 . ?
C36 Cs1 C23 75.31(12) 2 . ?
O4 Cs1 C23 76.90(8) . . ?
C14 Cs1 C23 135.19(7) . . ?
O3 Cs1 H200 90.1 2 . ?
O2 Cs1 H200 16.7 . . ?
C16 Cs1 H200 83.2 . . ?
C15 Cs1 H200 104.0 . . ?
C24 Cs1 H200 96.6 . . ?
C11 Cs1 H200 64.7 . . ?
C25 Cs1 H200 74.7 . . ?
C37 Cs1 H200 129.3 2 . ?
C36 Cs1 H200 143.6 2 . ?
O4 Cs1 H200 47.8 . . ?
C14 Cs1 H200 105.1 . . ?
C23 Cs1 H200 104.5 . . ?
O3 Cs1 H300 20.5 2 . ?
O2 Cs1 H300 86.9 . . ?
C16 Cs1 H300 153.3 . . ?
C15 Cs1 H300 171.3 . . ?
C24 Cs1 H300 86.5 . . ?
C11 Cs1 H300 133.9 . . ?
C25 Cs1 H300 82.1 . . ?
C37 Cs1 H300 72.9 2 . ?
C36 Cs1 H300 75.5 2 . ?
O4 Cs1 H300 23.3 . . ?
C14 Cs1 H300 151.4 . . ?
C23 Cs1 H300 71.3 . . ?
H200 Cs1 H300 70.3 . . ?
C12 O1 H400 117.4 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C11 116.16(18) . . ?
C6 C1 C11 123.84(18) . . ?
O2 C2 C1 120.2(3) . . ?
O2 C2 C3 119.4(3) . . ?
C1 C2 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C10 120.0 . . ?
C6 C5 C10 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C1 120.0 . . ?
C5 C6 C1 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?
C2 O2 Cs1 136.7(3) . . ?
C2 O2 H200 121.1 . . ?
Cs1 O2 H200 100.0 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C1 116.76(17) . . ?
C16 C11 C1 123.23(17) . . ?
C12 C11 Cs1 87.47(8) . . ?
C16 C11 Cs1 71.85(8) . . ?
C1 C11 Cs1 110.71(17) . . ?
O1 C12 C11 124.8(2) . . ?
O1 C12 C13 115.1(2) . . ?
C11 C12 C13 120.0 . . ?
O1 C12 Cs1 115.5(2) . . ?
C11 C12 Cs1 71.26(8) . . ?
C13 C12 Cs1 81.05(10) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 Cs1 78.13(10) . . ?
C14 C13 Cs1 72.99(8) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
Cs1 C13 H13 119.9 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 Cs1 70.61(7) . . ?
C13 C14 Cs1 85.98(8) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
Cs1 C14 H14 113.7 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C20 120.0 . . ?
C16 C15 C20 120.0 . . ?
C14 C15 Cs1 87.37(9) . . ?
C16 C15 Cs1 76.87(10) . . ?
C20 C15 Cs1 105.84(8) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 C11 120.0 . . ?
C15 C16 C11 120.0 . . ?
C17 C16 Cs1 104.33(8) . . ?
C15 C16 Cs1 80.08(11) . . ?
C11 C16 Cs1 85.69(9) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C22 O3 Cs1 157.0(3) . 2 ?
C22 C21 C26 120.0 . . ?
C22 C21 C31 116.66(18) . . ?
C26 C21 C31 123.33(18) . . ?
O3 C22 C23 119.2(3) . . ?
O3 C22 C21 120.6(3) . . ?
C23 C22 C21 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 Cs1 71.18(8) . . ?
C22 C23 Cs1 88.33(10) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
Cs1 C23 H23 110.6 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 Cs1 87.45(8) . . ?
C25 C24 Cs1 79.70(8) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
Cs1 C24 H24 102.9 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 C30 120.0 . . ?
C26 C25 C30 120.0 . . ?
C24 C25 Cs1 78.16(8) . . ?
C26 C25 Cs1 88.25(10) . . ?
C30 C25 Cs1 103.63(8) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C21 120.0 . . ?
C25 C26 C21 120.0 . . ?
C27 C26 Cs1 111.98(8) . . ?
C25 C26 Cs1 70.58(10) . . ?
C21 C26 Cs1 87.61(8) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C32 O4 Cs1 135.8(2) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C21 116.81(17) . . ?
C36 C31 C21 123.18(17) . . ?
O4 C32 C31 122.8(3) . . ?
O4 C32 C33 116.6(3) . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C40 120.0 . . ?
C36 C35 C40 120.0 . . ?
C34 C35 Cs1 111.30(7) . 2 ?
C36 C35 Cs1 70.29(10) . 2 ?
C40 C35 Cs1 88.51(7) . 2 ?
C37 C36 C35 120.0 . . ?
C37 C36 C31 120.0 . . ?
C35 C36 C31 120.0 . . ?
C37 C36 Cs1 78.74(8) . 2 ?
C35 C36 Cs1 88.70(10) . 2 ?
C31 C36 Cs1 102.59(8) . 2 ?
C38 C37 C36 120.0 . . ?
C38 C37 Cs1 88.42(8) . 2 ?
C36 C37 Cs1 79.30(7) . 2 ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
Cs1 C37 H37 102.3 2 . ?
C37 C38 C39 120.0 . . ?
C37 C38 Cs1 70.51(7) . 2 ?
C39 C38 Cs1 88.78(10) . 2 ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
Cs1 C38 H38 110.8 2 . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
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
Cs1 O3 2.936(4) 2 ?
Cs1 O2 3.038(4) . ?
Cs1 C16 3.457(2) . ?
Cs1 C15 3.497(3) . ?
Cs1 C24 3.611(3) . ?
Cs1 C11 3.628(3) . ?
Cs1 C25 3.630(2) . ?
Cs1 C37 3.644(9) 2 ?
Cs1 C36 3.651(9) 2 ?
Cs1 O4 3.674(4) . ?
Cs1 C14 3.703(4) . ?
Cs1 C23 3.811(3) . ?
Cs1 H200 3.3494 . ?
Cs1 H300 2.8927 . ?
O1 C12 1.369(4) . ?
O1 H400 1.3503 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C11 1.544(3) . ?
C2 O2 1.366(4) . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
O2 H200 0.9766 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
O3 C22 1.360(4) . ?
O3 Cs1 2.936(4) 2 ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C21 C31 1.549(4) . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
O4 C32 1.371(4) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C35 Cs1 3.877(2) 2 ?
C36 C37 1.3900 . ?
C36 Cs1 3.651(2) 2 ?
C37 C38 1.3900 . ?
C37 Cs1 3.644(3) 2 ?
C37 H37 0.9300 . ?
C38 C39 1.3900 . ?
C38 Cs1 3.864(3) 2 ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
