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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/69/1506900.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_1506900
loop_
_publ_author_name
'Febles, Martín'
'Pérez, Cirilo'
'Foces-Foces, Concepción'
'Rodríguez, Matías L'
'Pérez-Hernández, Natalia'
'Morales, Ezequiel Q.'
'Martín, Julio D'
_publ_section_title
;
 Cause of hydration/dehydration in condensed organic materials: synthesis
 of hydrophobic pores.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              877
_journal_page_last               880
_journal_paper_doi               10.1021/ol036335d
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         'C15 H20 O5. 1/4 CH Cl3'
_chemical_formula_sum            'C15.25 H20.25 Cl0.75 O5'
_chemical_formula_weight         310.5
_chemical_name_systematic
;
 (+-)-7,7-Dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
 chloroform solvate
;
_space_group_IT_number           2
_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                96.498(12)
_cell_angle_beta                 104.910(5)
_cell_angle_gamma                109.739(15)
_cell_formula_units_Z            4
_cell_length_a                   8.497(2)
_cell_length_b                   12.436(3)
_cell_length_c                   16.119(4)
_cell_measurement_temperature    170(2)
_cell_volume                     1511.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22713
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         4.99
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.9559
_exptl_absorpt_correction_T_min  0.9186
_exptl_crystal_colour            clourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.305
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1266P)²+2.6187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2326
_reflns_number_gt                3968
_reflns_number_total             5912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol036335dsi20031202_045109.cif
_cod_data_source_block           1e-CHCl3
_cod_original_cell_volume        1511.4(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506900
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
O1 O 0.6173(3) 0.1990(2) 0.79074(14) 0.0204(5) Uani 1 1 d .
O5 O 0.7384(4) 0.2408(3) 0.65263(17) 0.0389(7) Uani 1 1 d .
O3 O 0.9421(3) 0.0081(2) 0.89413(17) 0.0314(6) Uani 1 1 d .
O4 O 0.8014(4) 0.0226(2) 0.99271(16) 0.0320(6) Uani 1 1 d .
H4 H 0.8912 0.0184 1.0269 0.038 Uiso 1 1 calc R
O2 O 0.4980(4) 0.0896(2) 0.56554(17) 0.0385(7) Uani 1 1 d .
H2 H 0.5305 0.1192 0.5255 0.046 Uiso 1 1 calc R
O21 O 0.4697(3) 0.68869(19) 0.69920(14) 0.0172(5) Uani 1 1 d .
O22 O 0.2334(4) 0.6406(2) 0.47108(17) 0.0391(7) Uani 1 1 d .
H22 H 0.2442 0.6842 0.4350 0.047 Uiso 1 1 calc R
O23 O 0.4229(5) 0.3158(3) 0.62853(19) 0.0481(8) Uani 1 1 d .
O24 O 0.4761(4) 0.3635(3) 0.77304(18) 0.0404(7) Uani 1 1 d .
H24 H 0.5167 0.3106 0.7735 0.048 Uiso 1 1 calc R
O25 O 0.4525(4) 0.7989(2) 0.56380(16) 0.0333(6) Uani 1 1 d .
C1 C 0.5705(5) 0.0998(3) 0.7194(2) 0.0225(7) Uani 1 1 d .
C2 C 0.3784(5) 0.0197(3) 0.6988(3) 0.0317(9) Uani 1 1 d .
H2A H 0.3016 0.0606 0.6740 0.038 Uiso 1 1 calc R
H2B H 0.3504 -0.0513 0.6542 0.038 Uiso 1 1 calc R
C3 C 0.3418(5) -0.0157(4) 0.7818(3) 0.0339(9) Uani 1 1 d .
H3A H 0.2332 -0.0874 0.7641 0.041 Uiso 1 1 calc R
H3B H 0.3196 0.0472 0.8143 0.041 Uiso 1 1 calc R
C4 C 0.4918(5) -0.0388(3) 0.8442(2) 0.0282(8) Uani 1 1 d .
H4A H 0.4804 -0.1199 0.8236 0.034 Uiso 1 1 calc R
H4B H 0.4792 -0.0321 0.9038 0.034 Uiso 1 1 calc R
C5 C 0.6774(5) 0.0467(3) 0.8502(2) 0.0217(7) Uani 1 1 d .
C6 C 0.6902(5) 0.0361(3) 0.7566(2) 0.0230(7) Uani 1 1 d .
H6A H 0.6437 -0.0466 0.7246 0.028 Uiso 1 1 calc R
H6B H 0.8124 0.0764 0.7564 0.028 Uiso 1 1 calc R
C7 C 0.8184(5) 0.0233(3) 0.9145(2) 0.0230(8) Uani 1 1 d .
C8 C 0.6099(5) 0.1503(3) 0.6414(2) 0.0244(8) Uani 1 1 d .
C9 C 0.7061(4) 0.1799(3) 0.8754(2) 0.0191(7) Uani 1 1 d .
C13 C 0.6178(5) 0.2061(3) 0.9418(2) 0.0261(8) Uani 1 1 d .
H13 H 0.5000 0.1439 0.9331 0.031 Uiso 1 1 calc R
C14 C 0.7151(6) 0.2700(4) 1.0362(3) 0.0385(10) Uani 1 1 d .
H14A H 0.6598 0.2436 1.0812 0.046 Uiso 1 1 calc R
H14B H 0.8453 0.2986 1.0560 0.046 Uiso 1 1 calc R
C15 C 0.6291(6) 0.3281(4) 0.9724(3) 0.0391(10) Uani 1 1 d .
H15A H 0.7065 0.3925 0.9529 0.047 Uiso 1 1 calc R
H15B H 0.5210 0.3375 0.9782 0.047 Uiso 1 1 calc R
C10 C 0.9017(5) 0.2599(3) 0.9066(2) 0.0244(8) Uani 1 1 d .
H10 H 0.9664 0.2547 0.9664 0.029 Uiso 1 1 calc R
C11 C 0.9656(5) 0.3818(3) 0.8904(3) 0.0340(9) Uani 1 1 d .
H11A H 0.8789 0.4059 0.8515 0.041 Uiso 1 1 calc R
H11B H 1.0575 0.4450 0.9394 0.041 Uiso 1 1 calc R
C12 C 1.0158(5) 0.2900(3) 0.8499(3) 0.0308(9) Uani 1 1 d .
H12A H 1.1393 0.2968 0.8736 0.037 Uiso 1 1 calc R
H12B H 0.9608 0.2577 0.7857 0.037 Uiso 1 1 calc R
C21 C 0.3251(4) 0.6281(3) 0.6189(2) 0.0192(7) Uani 1 1 d .
C22 C 0.1506(4) 0.6161(3) 0.6365(2) 0.0248(8) Uani 1 1 d .
H22A H 0.1453 0.6943 0.6492 0.030 Uiso 1 1 calc R
H22B H 0.0498 0.5675 0.5838 0.030 Uiso 1 1 calc R
C23 C 0.1395(5) 0.5584(3) 0.7155(2) 0.0261(8) Uani 1 1 d .
H23A H 0.2070 0.6194 0.7704 0.031 Uiso 1 1 calc R
H23B H 0.0149 0.5263 0.7140 0.031 Uiso 1 1 calc R
C24 C 0.2098(5) 0.4597(3) 0.7184(2) 0.0263(8) Uani 1 1 d .
H24A H 0.1156 0.3862 0.6803 0.032 Uiso 1 1 calc R
H24B H 0.2389 0.4478 0.7794 0.032 Uiso 1 1 calc R
C25 C 0.3749(4) 0.4840(3) 0.6884(2) 0.0212(7) Uani 1 1 d .
C26 C 0.3276(4) 0.5064(3) 0.5955(2) 0.0206(7) Uani 1 1 d .
H26A H 0.4185 0.5072 0.5672 0.025 Uiso 1 1 calc R
H26B H 0.2111 0.4488 0.5573 0.025 Uiso 1 1 calc R
C27 C 0.4279(5) 0.3789(3) 0.6918(2) 0.0277(8) Uani 1 1 d .
C28 C 0.3448(4) 0.6978(3) 0.5482(2) 0.0220(7) Uani 1 1 d .
C29 C 0.5291(4) 0.6036(3) 0.7395(2) 0.0187(7) Uani 1 1 d .
C33 C 0.5542(5) 0.6323(3) 0.8371(2) 0.0230(7) Uani 1 1 d .
H33 H 0.4411 0.6189 0.8502 0.028 Uiso 1 1 calc R
C34 C 0.6869(5) 0.6073(3) 0.9060(2) 0.0298(9) Uani 1 1 d .
H34A H 0.6501 0.5761 0.9548 0.036 Uiso 1 1 calc R
H34B H 0.7685 0.5772 0.8866 0.036 Uiso 1 1 calc R
C35 C 0.7096(6) 0.7314(3) 0.9031(2) 0.0339(9) Uani 1 1 d .
H35A H 0.8053 0.7777 0.8819 0.041 Uiso 1 1 calc R
H35B H 0.6868 0.7766 0.9501 0.041 Uiso 1 1 calc R
C30 C 0.7008(4) 0.6104(3) 0.7223(2) 0.0250(8) Uani 1 1 d .
H30 H 0.7429 0.5485 0.7416 0.030 Uiso 1 1 calc R
C31 C 0.8469(5) 0.7260(4) 0.7322(3) 0.0358(9) Uani 1 1 d .
H31A H 0.8251 0.7983 0.7462 0.043 Uiso 1 1 calc R
H31B H 0.9697 0.7332 0.7592 0.043 Uiso 1 1 calc R
C32 C 0.7473(5) 0.6485(4) 0.6433(3) 0.0363(10) Uani 1 1 d .
H32A H 0.8084 0.6076 0.6151 0.044 Uiso 1 1 calc R
H32B H 0.6639 0.6727 0.6021 0.044 Uiso 1 1 calc R
C36 C 0.0548(5) 0.0712(4) 0.4947(4) 0.091(2) Uani 0.25 1 d PD
Cl2 Cl 0.0548(5) 0.0712(4) 0.4947(4) 0.091(2) Uani 0.25 1 d P
Cl3 Cl 0.0862(5) 0.0624(8) 0.4015(3) 0.197(4) Uani 0.50 1 d PD
Cl1 Cl -0.0346(6) 0.1346(9) 0.5285(6) 0.294(7) Uani 0.50 1 d PD
H36 H 0.1718 0.1016 0.5412 0.353 Uiso 0.50 1 d P
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.0000 '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
C1 O1 C9 111.2(2) . .
C7 O4 H4 109.5 . .
C8 O2 H2 109.5 . .
C21 O21 C29 109.4(2) . .
C28 O22 H22 109.5 . .
C27 O24 H24 109.5 . .
O1 C1 C2 109.9(3) . .
O1 C1 C8 106.7(3) . .
C2 C1 C8 113.2(3) . .
O1 C1 C6 104.0(3) . .
C2 C1 C6 109.7(3) . .
C8 C1 C6 112.9(3) . .
C3 C2 C1 110.8(3) . .
C3 C2 H2A 109.5 . .
C1 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
C2 C3 C4 114.4(3) . .
C2 C3 H3A 108.7 . .
C4 C3 H3A 108.7 . .
C2 C3 H3B 108.7 . .
C4 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
C3 C4 C5 113.2(3) . .
C3 C4 H4A 108.9 . .
C5 C4 H4A 108.9 . .
C3 C4 H4B 108.9 . .
C5 C4 H4B 108.9 . .
H4A C4 H4B 107.7 . .
C7 C5 C6 113.7(3) . .
C7 C5 C4 111.0(3) . .
C6 C5 C4 107.4(3) . .
C7 C5 C9 109.4(3) . .
C6 C5 C9 101.5(3) . .
C4 C5 C9 113.6(3) . .
C5 C6 C1 98.9(3) . .
C5 C6 H6A 112.0 . .
C1 C6 H6A 112.0 . .
C5 C6 H6B 112.0 . .
C1 C6 H6B 112.0 . .
H6A C6 H6B 109.7 . .
O3 C7 O4 123.5(3) . .
O3 C7 C5 121.9(3) . .
O4 C7 C5 114.6(3) . .
O5 C8 O2 124.8(3) . .
O5 C8 C1 121.1(3) . .
O2 C8 C1 114.1(3) . .
O1 C9 C13 108.5(3) . .
O1 C9 C10 109.8(3) . .
C13 C9 C10 110.5(3) . .
O1 C9 C5 101.6(2) . .
C13 C9 C5 114.1(3) . .
C10 C9 C5 111.9(3) . .
C15 C13 C14 59.8(3) . .
C15 C13 C9 121.4(3) . .
C14 C13 C9 124.4(3) . .
C15 C13 H13 113.6 . .
C14 C13 H13 113.6 . .
C9 C13 H13 113.6 . .
C15 C14 C13 60.1(3) . .
C15 C14 H14A 117.8 . .
C13 C14 H14A 117.8 . .
C15 C14 H14B 117.8 . .
C13 C14 H14B 117.8 . .
H14A C14 H14B 114.9 . .
C14 C15 C13 60.1(3) . .
C14 C15 H15A 117.8 . .
C13 C15 H15A 117.8 . .
C14 C15 H15B 117.8 . .
C13 C15 H15B 117.8 . .
H15A C15 H15B 114.9 . .
C12 C10 C11 59.7(3) . .
C12 C10 C9 126.0(3) . .
C11 C10 C9 122.3(3) . .
C12 C10 H10 112.9 . .
C11 C10 H10 112.9 . .
C9 C10 H10 112.9 . .
C12 C11 C10 59.5(2) . .
C12 C11 H11A 117.8 . .
C10 C11 H11A 117.8 . .
C12 C11 H11B 117.8 . .
C10 C11 H11B 117.8 . .
H11A C11 H11B 115.0 . .
C11 C12 C10 60.8(3) . .
C11 C12 H12A 117.7 . .
C10 C12 H12A 117.7 . .
C11 C12 H12B 117.7 . .
C10 C12 H12B 117.7 . .
H12A C12 H12B 114.8 . .
O21 C21 C28 109.9(3) . .
O21 C21 C26 106.2(2) . .
C28 C21 C26 113.8(3) . .
O21 C21 C22 109.0(3) . .
C28 C21 C22 108.8(3) . .
C26 C21 C22 109.1(3) . .
C23 C22 C21 109.2(3) . .
C23 C22 H22A 109.8 . .
C21 C22 H22A 109.8 . .
C23 C22 H22B 109.8 . .
C21 C22 H22B 109.8 . .
H22A C22 H22B 108.3 . .
C24 C23 C22 114.4(3) . .
C24 C23 H23A 108.7 . .
C22 C23 H23A 108.7 . .
C24 C23 H23B 108.7 . .
C22 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
C23 C24 C25 113.7(3) . .
C23 C24 H24A 108.8 . .
C25 C24 H24A 108.8 . .
C23 C24 H24B 108.8 . .
C25 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
C27 C25 C26 112.6(3) . .
C27 C25 C24 108.5(3) . .
C26 C25 C24 107.5(3) . .
C27 C25 C29 113.7(3) . .
C26 C25 C29 100.8(3) . .
C24 C25 C29 113.5(3) . .
C21 C26 C25 98.6(3) . .
C21 C26 H26A 112.0 . .
C25 C26 H26A 112.0 . .
C21 C26 H26B 112.0 . .
C25 C26 H26B 112.0 . .
H26A C26 H26B 109.7 . .
O23 C27 O24 123.8(3) . .
O23 C27 C25 124.2(3) . .
O24 C27 C25 112.0(3) . .
O25 C28 O22 124.3(3) . .
O25 C28 C21 122.8(3) . .
O22 C28 C21 112.9(3) . .
O21 C29 C33 108.1(3) . .
O21 C29 C30 108.9(3) . .
C33 C29 C30 111.7(3) . .
O21 C29 C25 102.5(2) . .
C33 C29 C25 114.0(3) . .
C30 C29 C25 111.0(3) . .
C34 C33 C35 59.5(2) . .
C34 C33 C29 123.4(3) . .
C35 C33 C29 124.4(3) . .
C34 C33 H33 113.1 . .
C35 C33 H33 113.1 . .
C29 C33 H33 113.1 . .
C35 C34 C33 60.3(2) . .
C35 C34 H34A 117.7 . .
C33 C34 H34A 117.7 . .
C35 C34 H34B 117.7 . .
C33 C34 H34B 117.7 . .
H34A C34 H34B 114.9 . .
C34 C35 C33 60.2(2) . .
C34 C35 H35A 117.8 . .
C33 C35 H35A 117.8 . .
C34 C35 H35B 117.7 . .
C33 C35 H35B 117.7 . .
H35A C35 H35B 114.9 . .
C31 C30 C32 59.1(3) . .
C31 C30 C29 121.8(3) . .
C32 C30 C29 123.0(3) . .
C31 C30 H30 114.0 . .
C32 C30 H30 114.0 . .
C29 C30 H30 114.0 . .
C32 C31 C30 60.4(3) . .
C32 C31 H31A 117.7 . .
C30 C31 H31A 117.7 . .
C32 C31 H31B 117.7 . .
C30 C31 H31B 117.7 . .
H31A C31 H31B 114.8 . .
C31 C32 C30 60.5(3) . .
C31 C32 H32A 117.7 . .
C30 C32 H32A 117.7 . .
C31 C32 H32B 117.7 . .
C30 C32 H32B 117.7 . .
H32A C32 H32B 114.8 . .
Cl3 C36 Cl1 128.2(7) . .
Cl3 C36 C36 108.0(6) . 2_556
Cl1 C36 C36 102.6(7) . 2_556
Cl3 C36 Cl2 108.0(6) . 2_556
Cl1 C36 Cl2 102.6(7) . 2_556
C36 C36 Cl2 0.0 2_556 2_556
Cl3 C36 H36 108.2 . .
Cl1 C36 H36 102.2 . .
C36 C36 H36 105.8 2_556 .
Cl2 C36 H36 105.8 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.454(4) .
O1 C9 1.467(4) .
O5 C8 1.230(5) .
O3 C7 1.244(4) .
O4 C7 1.306(4) .
O4 H4 0.8400 .
O2 C8 1.295(4) .
O2 H2 0.8400 .
O21 C21 1.445(4) .
O21 C29 1.465(4) .
O22 C28 1.298(4) .
O22 H22 0.8400 .
O23 C27 1.197(4) .
O24 C27 1.323(4) .
O24 H24 0.8400 .
O25 C28 1.231(4) .
C1 C2 1.522(5) .
C1 C8 1.530(5) .
C1 C6 1.536(5) .
C2 C3 1.527(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.540(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.546(5) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C7 1.503(5) .
C5 C6 1.534(5) .
C5 C9 1.578(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C9 C13 1.520(5) .
C9 C10 1.532(5) .
C13 C15 1.505(5) .
C13 C14 1.505(5) .
C13 H13 1.0000 .
C14 C15 1.501(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C10 C12 1.485(5) .
C10 C11 1.505(5) .
C10 H10 1.0000 .
C11 C12 1.488(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C21 C28 1.517(5) .
C21 C26 1.526(5) .
C21 C22 1.542(5) .
C22 C23 1.539(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.536(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.546(5) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C27 1.521(5) .
C25 C26 1.531(4) .
C25 C29 1.568(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C29 C33 1.514(5) .
C29 C30 1.530(5) .
C33 C34 1.508(5) .
C33 C35 1.509(5) .
C33 H33 1.0000 .
C34 C35 1.497(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C30 C31 1.509(5) .
C30 C32 1.508(5) .
C30 H30 1.0000 .
C31 C32 1.488(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C36 Cl3 1.591(8) .
C36 Cl1 1.421(8) .
C36 C36 1.751(8) 2_556
C36 Cl2 1.751(8) 2_556
C36 H36 0.9960 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O3 0.84 1.79 2.626(3) 170.6 2_757
O2 H2 O25 0.84 1.86 2.676(4) 162.5 2_666
O22 H22 O5 0.84 1.79 2.623(4) 172.1 2_666
O24 H24 O1 0.84 1.87 2.706(3) 172.4 .
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
C9 O1 C1 C2 97.8(3)
C9 O1 C1 C8 -139.2(3)
C9 O1 C1 C6 -19.6(3)
O1 C1 C2 C3 -53.8(4)
C8 C1 C2 C3 -172.9(3)
C6 C1 C2 C3 60.0(4)
C1 C2 C3 C4 -38.3(5)
C2 C3 C4 C5 38.0(5)
C3 C4 C5 C7 177.8(3)
C3 C4 C5 C6 -57.3(4)
C3 C4 C5 C9 54.1(4)
C7 C5 C6 C1 -163.8(3)
C4 C5 C6 C1 73.0(3)
C9 C5 C6 C1 -46.4(3)
O1 C1 C6 C5 40.9(3)
C2 C1 C6 C5 -76.6(3)
C8 C1 C6 C5 156.2(3)
C6 C5 C7 O3 6.5(5)
C4 C5 C7 O3 127.7(4)
C9 C5 C7 O3 -106.2(4)
C6 C5 C7 O4 -174.7(3)
C4 C5 C7 O4 -53.5(4)
C9 C5 C7 O4 72.6(4)
O1 C1 C8 O5 36.7(4)
C2 C1 C8 O5 157.7(3)
C6 C1 C8 O5 -76.9(4)
O1 C1 C8 O2 -143.4(3)
C2 C1 C8 O2 -22.5(4)
C6 C1 C8 O2 102.9(4)
C1 O1 C9 C13 -130.5(3)
C1 O1 C9 C10 108.6(3)
C1 O1 C9 C5 -9.9(3)
C7 C5 C9 O1 156.0(3)
C6 C5 C9 O1 35.5(3)
C4 C5 C9 O1 -79.5(3)
C7 C5 C9 C13 -87.5(3)
C6 C5 C9 C13 152.1(3)
C4 C5 C9 C13 37.1(4)
C7 C5 C9 C10 38.9(4)
C6 C5 C9 C10 -81.6(3)
C4 C5 C9 C10 163.4(3)
O1 C9 C13 C15 -66.6(4)
C10 C9 C13 C15 53.8(4)
C5 C9 C13 C15 -179.1(3)
O1 C9 C13 C14 -139.4(3)
C10 C9 C13 C14 -19.0(5)
C5 C9 C13 C14 108.1(4)
C9 C13 C14 C15 109.4(4)
C9 C13 C15 C14 -114.2(4)
O1 C9 C10 C12 -38.3(4)
C13 C9 C10 C12 -157.9(3)
C5 C9 C10 C12 73.8(4)
O1 C9 C10 C11 35.5(4)
C13 C9 C10 C11 -84.1(4)
C5 C9 C10 C11 147.6(3)
C9 C10 C11 C12 -115.8(4)
C9 C10 C12 C11 109.9(4)
C29 O21 C21 C28 -139.1(3)
C29 O21 C21 C26 -15.7(3)
C29 O21 C21 C22 101.8(3)
O21 C21 C22 C23 -53.6(4)
C28 C21 C22 C23 -173.4(3)
C26 C21 C22 C23 61.9(4)
C21 C22 C23 C24 -39.1(4)
C22 C23 C24 C25 38.0(4)
C23 C24 C25 C27 -178.4(3)
C23 C24 C25 C26 -56.5(4)
C23 C24 C25 C29 54.2(4)
O21 C21 C26 C25 38.9(3)
C28 C21 C26 C25 159.9(3)
C22 C21 C26 C25 -78.4(3)
C27 C25 C26 C21 -167.5(3)
C24 C25 C26 C21 73.2(3)
C29 C25 C26 C21 -46.0(3)
C26 C25 C27 O23 -4.4(5)
C24 C25 C27 O23 114.4(4)
C29 C25 C27 O23 -118.2(4)
C26 C25 C27 O24 177.1(3)
C24 C25 C27 O24 -64.1(4)
C29 C25 C27 O24 63.3(4)
O21 C21 C28 O25 -11.0(5)
C26 C21 C28 O25 -129.8(4)
C22 C21 C28 O25 108.3(4)
O21 C21 C28 O22 170.9(3)
C26 C21 C28 O22 52.0(4)
C22 C21 C28 O22 -69.9(4)
C21 O21 C29 C33 -134.9(3)
C21 O21 C29 C30 103.6(3)
C21 O21 C29 C25 -14.1(3)
C27 C25 C29 O21 158.7(3)
C26 C25 C29 O21 38.0(3)
C24 C25 C29 O21 -76.6(3)
C27 C25 C29 C33 -84.7(4)
C26 C25 C29 C33 154.6(3)
C24 C25 C29 C33 40.0(4)
C27 C25 C29 C30 42.5(4)
C26 C25 C29 C30 -78.2(3)
C24 C25 C29 C30 167.2(3)
O21 C29 C33 C34 -150.3(3)
C30 C29 C33 C34 -30.5(5)
C25 C29 C33 C34 96.4(4)
O21 C29 C33 C35 -76.9(4)
C30 C29 C33 C35 42.9(4)
C25 C29 C33 C35 169.8(3)
C29 C33 C34 C35 113.4(4)
C29 C33 C35 C34 -111.8(4)
O21 C29 C30 C31 43.6(4)
C33 C29 C30 C31 -75.7(4)
C25 C29 C30 C31 155.8(3)
O21 C29 C30 C32 -27.9(5)
C33 C29 C30 C32 -147.2(4)
C25 C29 C30 C32 84.3(4)
C29 C30 C31 C32 -112.1(4)
C29 C30 C32 C31 110.1(4)
