#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/68/1506899.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_1506899
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. &#x00BD; CH2 Cl2'
_chemical_formula_sum            'C15.5 H21 Cl O5'
_chemical_formula_weight         322.78
_chemical_name_systematic
;
 (+/-)-7,7-Dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid 
dichlorometane 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                96.470(10)
_cell_angle_beta                 105.18(2)
_cell_angle_gamma                109.350(10)
_cell_formula_units_Z            4
_cell_length_a                   8.5460(10)
_cell_length_b                   12.5200(10)
_cell_length_c                   16.036(2)
_cell_measurement_temperature    170(2)
_cell_volume                     1524.4(4)
_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 0.917
_diffrn_measured_fraction_theta_max 0.917
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0569
_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       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19198
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.9478
_exptl_absorpt_correction_T_min  0.9041
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ‘prism’
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.044(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.576
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1460P)²+2.6704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.2035
_reflns_number_gt                4912
_reflns_number_total             6145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol036335dsi20031202_045109.cif
_cod_data_source_block           1e-CH2Cl2
_cod_original_cell_volume        1524.4(3)
_cod_original_sg_symbol_H-M      &#x0091;P-1&#x0092;
_cod_database_code               1506899
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
O1 O 0.6215(2) 0.20099(15) 0.79120(11) 0.0202(4) Uani 1 1 d . . .
O5 O 0.7431(3) 0.24320(19) 0.65254(13) 0.0347(5) Uani 1 1 d . . .
O3 O 0.9398(3) 0.00756(18) 0.89459(13) 0.0314(5) Uani 1 1 d . . .
O4 O 0.8018(3) 0.02291(19) 0.99337(13) 0.0314(5) Uani 1 1 d . . .
H4 H 0.8890 0.0153 1.0272 0.038 Uiso 1 1 calc R . .
O2 O 0.5093(3) 0.09140(18) 0.56541(13) 0.0344(5) Uani 1 1 d . . .
H2 H 0.5342 0.1243 0.5252 0.041 Uiso 1 1 calc R . .
O21 O 0.4685(2) 0.68592(14) 0.70052(11) 0.0194(4) Uani 1 1 d . . .
O22 O 0.2318(3) 0.63701(18) 0.47153(13) 0.0354(5) Uani 1 1 d . . .
H22 H 0.2440 0.6785 0.4342 0.042 Uiso 1 1 calc R . .
O23 O 0.4343(3) 0.3200(2) 0.63110(14) 0.0416(6) Uani 1 1 d . . .
O24 O 0.4781(3) 0.36399(18) 0.77612(14) 0.0381(6) Uani 1 1 d . . .
H24 H 0.5150 0.3096 0.7766 0.046 Uiso 1 1 calc R . .
O25 O 0.4473(3) 0.79506(16) 0.56414(13) 0.0305(5) Uani 1 1 d . . .
C1 C 0.5761(4) 0.1037(2) 0.71948(17) 0.0223(6) Uani 1 1 d . . .
C2 C 0.3848(4) 0.0249(3) 0.69743(18) 0.0291(6) Uani 1 1 d . . .
H2A H 0.3576 -0.0453 0.6525 0.035 Uiso 1 1 calc R . .
H2B H 0.3090 0.0661 0.6721 0.035 Uiso 1 1 calc R . .
C3 C 0.3467(4) -0.0108(3) 0.7809(2) 0.0338(7) Uani 1 1 d . . .
H3A H 0.2385 -0.0814 0.7626 0.041 Uiso 1 1 calc R . .
H3B H 0.3249 0.0518 0.8137 0.041 Uiso 1 1 calc R . .
C4 C 0.4949(4) -0.0351(2) 0.84360(19) 0.0281(6) Uani 1 1 d . . .
H4A H 0.4839 -0.1154 0.8222 0.034 Uiso 1 1 calc R . .
H4B H 0.4819 -0.0294 0.9033 0.034 Uiso 1 1 calc R . .
C5 C 0.6786(4) 0.0494(2) 0.85052(17) 0.0210(6) Uani 1 1 d . . .
C6 C 0.6931(4) 0.0390(2) 0.75696(17) 0.0225(6) Uani 1 1 d . . .
H6A H 0.8150 0.0781 0.7575 0.027 Uiso 1 1 calc R . .
H6B H 0.6464 -0.0428 0.7244 0.027 Uiso 1 1 calc R . .
C7 C 0.8187(4) 0.0240(2) 0.91526(17) 0.0226(6) Uani 1 1 d . . .
C8 C 0.6175(4) 0.1539(2) 0.64162(17) 0.0233(6) Uani 1 1 d . . .
C9 C 0.7086(3) 0.1809(2) 0.87601(16) 0.0186(5) Uani 1 1 d . . .
C13 C 0.6191(4) 0.2071(2) 0.94159(18) 0.0245(6) Uani 1 1 d . . .
H13 H 0.5004 0.1469 0.9311 0.029 Uiso 1 1 calc R . .
C14 C 0.7141(5) 0.2669(3) 1.03696(19) 0.0360(7) Uani 1 1 d . . .
H14A H 0.6568 0.2403 1.0812 0.043 Uiso 1 1 calc R . .
H14B H 0.8432 0.2927 1.0578 0.043 Uiso 1 1 calc R . .
C15 C 0.6347(5) 0.3286(3) 0.9744(2) 0.0365(8) Uani 1 1 d . . .
H15A H 0.7148 0.3924 0.9565 0.044 Uiso 1 1 calc R . .
H15B H 0.5283 0.3400 0.9799 0.044 Uiso 1 1 calc R . .
C10 C 0.9015(4) 0.2591(2) 0.90780(17) 0.0235(6) Uani 1 1 d . . .
H10 H 0.9654 0.2534 0.9680 0.028 Uiso 1 1 calc R . .
C11 C 0.9653(4) 0.3798(3) 0.8917(2) 0.0345(7) Uani 1 1 d . . .
H11A H 0.8793 0.4043 0.8525 0.041 Uiso 1 1 calc R . .
H11B H 1.0562 0.4421 0.9413 0.041 Uiso 1 1 calc R . .
C12 C 1.0165(4) 0.2891(3) 0.8506(2) 0.0316(7) Uani 1 1 d . . .
H12A H 1.1391 0.2954 0.8748 0.038 Uiso 1 1 calc R . .
H12B H 0.9622 0.2576 0.7860 0.038 Uiso 1 1 calc R . .
C21 C 0.3241(3) 0.6262(2) 0.62057(16) 0.0199(5) Uani 1 1 d . . .
C22 C 0.1521(4) 0.6143(2) 0.63883(18) 0.0238(6) Uani 1 1 d . . .
H22A H 0.1465 0.6919 0.6520 0.029 Uiso 1 1 calc R . .
H22B H 0.0516 0.5667 0.5858 0.029 Uiso 1 1 calc R . .
C23 C 0.1419(4) 0.5568(2) 0.71765(19) 0.0259(6) Uani 1 1 d . . .
H23A H 0.0182 0.5248 0.7158 0.031 Uiso 1 1 calc R . .
H23B H 0.2083 0.6170 0.7730 0.031 Uiso 1 1 calc R . .
C24 C 0.2128(4) 0.4591(2) 0.72075(18) 0.0245(6) Uani 1 1 d . . .
H24A H 0.1196 0.3863 0.6824 0.029 Uiso 1 1 calc R . .
H24B H 0.2425 0.4474 0.7821 0.029 Uiso 1 1 calc R . .
C25 C 0.3766(3) 0.4835(2) 0.69045(17) 0.0204(5) Uani 1 1 d . . .
C26 C 0.3274(4) 0.5052(2) 0.59714(17) 0.0211(5) Uani 1 1 d . . .
H26A H 0.2116 0.4480 0.5591 0.025 Uiso 1 1 calc R . .
H26B H 0.4169 0.5057 0.5684 0.025 Uiso 1 1 calc R . .
C27 C 0.4319(4) 0.3800(2) 0.69413(18) 0.0251(6) Uani 1 1 d . . .
C28 C 0.3435(3) 0.6954(2) 0.54954(17) 0.0212(5) Uani 1 1 d . . .
C29 C 0.5295(3) 0.6018(2) 0.74139(17) 0.0185(5) Uani 1 1 d . . .
C33 C 0.5533(4) 0.6307(2) 0.83988(17) 0.0229(6) Uani 1 1 d . . .
H33 H 0.4411 0.6168 0.8532 0.027 Uiso 1 1 calc R . .
C34 C 0.6879(4) 0.6084(2) 0.90862(19) 0.0303(7) Uani 1 1 d . . .
H34A H 0.6544 0.5783 0.9585 0.036 Uiso 1 1 calc R . .
H34B H 0.7691 0.5788 0.8888 0.036 Uiso 1 1 calc R . .
C35 C 0.7071(4) 0.7302(2) 0.90472(19) 0.0323(7) Uani 1 1 d . . .
H35A H 0.7998 0.7759 0.8823 0.039 Uiso 1 1 calc R . .
H35B H 0.6850 0.7754 0.9520 0.039 Uiso 1 1 calc R . .
C30 C 0.6998(4) 0.6088(2) 0.72457(18) 0.0252(6) Uani 1 1 d . . .
H30 H 0.7433 0.5482 0.7449 0.030 Uiso 1 1 calc R . .
C31 C 0.8427(4) 0.7223(3) 0.7331(2) 0.0365(7) Uani 1 1 d . . .
H31A H 0.8203 0.7940 0.7462 0.044 Uiso 1 1 calc R . .
H31B H 0.9651 0.7297 0.7604 0.044 Uiso 1 1 calc R . .
C32 C 0.7430(4) 0.6436(3) 0.6439(2) 0.0342(7) Uani 1 1 d . . .
H32A H 0.8037 0.6023 0.6162 0.041 Uiso 1 1 calc R . .
H32B H 0.6589 0.6666 0.6020 0.041 Uiso 1 1 calc R . .
Cl1 Cl -0.00953(17) 0.18738(11) 0.49186(10) 0.0455(5) Uani 0.669(4) 1 d P A 1
Cl2 Cl 0.08075(18) 0.03635(12) 0.37726(9) 0.0462(5) Uani 0.669(4) 1 d P A 1
C36 C 0.1472(6) 0.1300(4) 0.4801(3) 0.0314(10) Uani 0.669(4) 1 d P A 1
H36A H 0.2583 0.1946 0.4874 0.038 Uiso 0.669(4) 1 calc PR A 1
H36B H 0.1696 0.0875 0.5275 0.038 Uiso 0.669(4) 1 calc PR A 1
Cl21 Cl 0.060(3) -0.028(2) 0.4335(14) 0.321(9) Uiso 0.331(4) 1 d P . 2
Cl22 Cl -0.024(3) 0.138(2) 0.5281(16) 0.330(10) Uiso 0.331(4) 1 d P . 2
C361 C 0.091(10) 0.130(7) 0.447(5) 0.33(3) Uiso 0.331(4) 1 d P A 2
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
C1 O1 C9 111.12(18) .
C7 O4 H4 109.5 .
C8 O2 H2 109.5 .
C21 O21 C29 109.62(18) .
C28 O22 H22 109.5 .
C27 O24 H24 109.5 .
O1 C1 C2 109.9(2) .
O1 C1 C8 107.0(2) .
C2 C1 C8 113.2(2) .
O1 C1 C6 104.3(2) .
C2 C1 C6 109.4(2) .
C8 C1 C6 112.7(2) .
C1 C2 C3 110.6(2) .
C1 C2 H2A 109.5 .
C3 C2 H2A 109.5 .
C1 C2 H2B 109.5 .
C3 C2 H2B 109.5 .
H2A C2 H2B 108.1 .
C2 C3 C4 114.0(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 113.0(2) .
C3 C4 H4A 109.0 .
C5 C4 H4A 109.0 .
C3 C4 H4B 109.0 .
C5 C4 H4B 109.0 .
H4A C4 H4B 107.8 .
C7 C5 C6 113.0(2) .
C7 C5 C4 110.7(2) .
C6 C5 C4 107.5(2) .
C7 C5 C9 109.5(2) .
C6 C5 C9 101.50(19) .
C4 C5 C9 114.4(2) .
C1 C6 C5 98.6(2) .
C1 C6 H6A 112.1 .
C5 C6 H6A 112.0 .
C1 C6 H6B 112.0 .
C5 C6 H6B 112.0 .
H6A C6 H6B 109.7 .
O3 C7 O4 123.7(2) .
O3 C7 C5 121.8(2) .
O4 C7 C5 114.5(2) .
O5 C8 O2 124.9(2) .
O5 C8 C1 121.9(2) .
O2 C8 C1 113.1(2) .
O1 C9 C10 109.7(2) .
O1 C9 C13 107.8(2) .
C10 C9 C13 110.8(2) .
O1 C9 C5 101.67(18) .
C10 C9 C5 112.4(2) .
C13 C9 C5 113.9(2) .
C15 C13 C14 59.6(2) .
C15 C13 C9 121.4(2) .
C14 C13 C9 124.0(3) .
C15 C13 H13 113.8 .
C14 C13 H13 113.8 .
C9 C13 H13 113.8 .
C15 C14 C13 60.29(19) .
C15 C14 H14A 117.7 .
C13 C14 H14A 117.7 .
C15 C14 H14B 117.7 .
C13 C14 H14B 117.7 .
H14A C14 H14B 114.9 .
C14 C15 C13 60.07(19) .
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 59.5(2) .
C12 C10 C9 126.0(2) .
C11 C10 C9 122.3(2) .
C12 C10 H10 112.9 .
C11 C10 H10 112.9 .
C9 C10 H10 112.9 .
C12 C11 C10 60.12(19) .
C12 C11 H11A 117.8 .
C10 C11 H11A 117.8 .
C12 C11 H11B 117.8 .
C10 C11 H11B 117.8 .
H11A C11 H11B 114.9 .
C11 C12 C10 60.35(19) .
C11 C12 H12A 117.7 .
C10 C12 H12A 117.7 .
C11 C12 H12B 117.7 .
C10 C12 H12B 117.7 .
H12A C12 H12B 114.9 .
O21 C21 C28 109.3(2) .
O21 C21 C26 105.9(2) .
C28 C21 C26 113.8(2) .
O21 C21 C22 109.3(2) .
C28 C21 C22 109.4(2) .
C26 C21 C22 109.0(2) .
C23 C22 C21 109.6(2) .
C23 C22 H22A 109.8 .
C21 C22 H22A 109.7 .
C23 C22 H22B 109.8 .
C21 C22 H22B 109.8 .
H22A C22 H22B 108.2 .
C22 C23 C24 114.6(2) .
C22 C23 H23A 108.6 .
C24 C23 H23A 108.6 .
C22 C23 H23B 108.6 .
C24 C23 H23B 108.6 .
H23A C23 H23B 107.6 .
C23 C24 C25 113.5(2) .
C23 C24 H24A 108.9 .
C25 C24 H24A 108.9 .
C23 C24 H24B 108.9 .
C25 C24 H24B 108.9 .
H24A C24 H24B 107.7 .
C27 C25 C26 112.5(2) .
C27 C25 C24 108.8(2) .
C26 C25 C24 107.2(2) .
C27 C25 C29 113.1(2) .
C26 C25 C29 101.0(2) .
C24 C25 C29 114.0(2) .
C25 C26 C21 98.58(19) .
C25 C26 H26A 112.1 .
C21 C26 H26A 112.1 .
C25 C26 H26B 112.1 .
C21 C26 H26B 112.1 .
H26A C26 H26B 109.7 .
O23 C27 O24 123.8(3) .
O23 C27 C25 124.5(3) .
O24 C27 C25 111.8(2) .
O25 C28 O22 124.2(2) .
O25 C28 C21 123.8(2) .
O22 C28 C21 112.0(2) .
O21 C29 C33 107.7(2) .
O21 C29 C30 109.1(2) .
C33 C29 C30 112.0(2) .
O21 C29 C25 102.34(19) .
C33 C29 C25 113.6(2) .
C30 C29 C25 111.5(2) .
C34 C33 C35 59.49(19) .
C34 C33 C29 122.6(2) .
C35 C33 C29 123.2(2) .
C34 C33 H33 113.7 .
C35 C33 H33 113.7 .
C29 C33 H33 113.7 .
C35 C34 C33 60.64(19) .
C35 C34 H34A 117.7 .
C33 C34 H34A 117.7 .
C35 C34 H34B 117.7 .
C33 C34 H34B 117.7 .
H34A C34 H34B 114.8 .
C34 C35 C33 59.88(19) .
C34 C35 H35A 117.8 .
C33 C35 H35A 117.8 .
C34 C35 H35B 117.8 .
C33 C35 H35B 117.8 .
H35A C35 H35B 114.9 .
C31 C30 C32 59.6(2) .
C31 C30 C29 122.3(2) .
C32 C30 C29 122.9(2) .
C31 C30 H30 113.8 .
C32 C30 H30 113.9 .
C29 C30 H30 113.8 .
C32 C31 C30 60.4(2) .
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 60.0(2) .
C31 C32 H32A 117.8 .
C30 C32 H32A 117.8 .
C31 C32 H32B 117.8 .
C30 C32 H32B 117.8 .
H32A C32 H32B 114.9 .
Cl2 C36 Cl1 112.4(3) .
Cl2 C36 H36A 109.1 .
Cl1 C36 H36A 109.1 .
Cl2 C36 H36B 109.1 .
Cl1 C36 H36B 109.1 .
H36A C36 H36B 107.9 .
Cl22 Cl21 C361 149(3) 2_556
Cl21 Cl22 C361 110(3) 2_556
Cl21 C361 Cl22 99(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.447(3) .
O1 C9 1.462(3) .
O5 C8 1.222(3) .
O3 C7 1.236(3) .
O4 C7 1.299(3) .
O4 H4 0.8400 .
O2 C8 1.294(3) .
O2 H2 0.8400 .
O21 C21 1.439(3) .
O21 C29 1.467(3) .
O22 C28 1.310(3) .
O22 H22 0.8400 .
O23 C27 1.199(3) .
O24 C27 1.328(3) .
O24 H24 0.8400 .
O25 C28 1.221(3) .
C1 C2 1.523(4) .
C1 C8 1.530(4) .
C1 C6 1.533(4) .
C2 C3 1.538(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.538(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.541(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C7 1.512(4) .
C5 C6 1.532(4) .
C5 C9 1.568(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C9 C10 1.521(4) .
C9 C13 1.519(4) .
C13 C15 1.503(4) .
C13 C14 1.499(4) .
C13 H13 1.0000 .
C14 C15 1.493(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C10 C12 1.501(4) .
C10 C11 1.505(4) .
C10 H10 1.0000 .
C11 C12 1.492(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C21 C28 1.517(4) .
C21 C26 1.531(3) .
C21 C22 1.536(4) .
C22 C23 1.532(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.534(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.548(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C27 1.522(4) .
C25 C26 1.526(3) .
C25 C29 1.566(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C29 C33 1.523(4) .
C29 C30 1.525(4) .
C33 C34 1.495(4) .
C33 C35 1.506(4) .
C33 H33 1.0000 .
C34 C35 1.489(4) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C30 C31 1.499(4) .
C30 C32 1.506(4) .
C30 H30 1.0000 .
C31 C32 1.494(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
Cl1 C36 1.757(5) .
Cl2 C36 1.746(5) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
Cl21 Cl22 1.54(3) 2_556
Cl21 C361 1.89(7) .
Cl22 Cl21 1.54(3) 2_556
Cl22 C361 1.85(8) .
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 2.624(3) 174.2 2_757
O2 H2 O25 0.84 1.85 2.682(3) 169.0 2_666
O22 H22 O5 0.84 1.80 2.634(3) 175.2 2_666
O24 H24 O1 0.84 1.87 2.709(3) 172.3 .
O2 H2 O2 0.84 2.78 2.857(4) 86.9 2_656
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
C9 O1 C1 C2 98.2(2) .
C9 O1 C1 C8 -138.6(2) .
C9 O1 C1 C6 -19.0(3) .
O1 C1 C2 C3 -53.7(3) .
C8 C1 C2 C3 -173.2(2) .
C6 C1 C2 C3 60.3(3) .
C1 C2 C3 C4 -38.6(3) .
C2 C3 C4 C5 38.5(3) .
C3 C4 C5 C7 178.1(2) .
C3 C4 C5 C6 -58.1(3) .
C3 C4 C5 C9 53.8(3) .
O1 C1 C6 C5 40.6(2) .
C2 C1 C6 C5 -76.9(2) .
C8 C1 C6 C5 156.3(2) .
C7 C5 C6 C1 -163.7(2) .
C4 C5 C6 C1 73.9(2) .
C9 C5 C6 C1 -46.5(2) .
C6 C5 C7 O3 6.2(4) .
C4 C5 C7 O3 126.8(3) .
C9 C5 C7 O3 -106.2(3) .
C6 C5 C7 O4 -174.8(2) .
C4 C5 C7 O4 -54.2(3) .
C9 C5 C7 O4 72.9(3) .
O1 C1 C8 O5 35.7(3) .
C2 C1 C8 O5 156.9(3) .
C6 C1 C8 O5 -78.3(3) .
O1 C1 C8 O2 -145.5(2) .
C2 C1 C8 O2 -24.3(3) .
C6 C1 C8 O2 100.5(3) .
C1 O1 C9 C10 108.5(2) .
C1 O1 C9 C13 -130.7(2) .
C1 O1 C9 C5 -10.6(3) .
C7 C5 C9 O1 155.7(2) .
C6 C5 C9 O1 36.1(2) .
C4 C5 C9 O1 -79.3(2) .
C7 C5 C9 C10 38.5(3) .
C6 C5 C9 C10 -81.1(2) .
C4 C5 C9 C10 163.5(2) .
C7 C5 C9 C13 -88.6(3) .
C6 C5 C9 C13 151.8(2) .
C4 C5 C9 C13 36.4(3) .
O1 C9 C13 C15 -68.6(3) .
C10 C9 C13 C15 51.5(3) .
C5 C9 C13 C15 179.4(3) .
O1 C9 C13 C14 -141.0(3) .
C10 C9 C13 C14 -20.9(3) .
C5 C9 C13 C14 107.0(3) .
C9 C13 C14 C15 109.5(3) .
C9 C13 C15 C14 -113.6(3) .
O1 C9 C10 C12 -38.5(3) .
C13 C9 C10 C12 -157.5(3) .
C5 C9 C10 C12 73.8(3) .
O1 C9 C10 C11 35.1(3) .
C13 C9 C10 C11 -83.8(3) .
C5 C9 C10 C11 147.5(3) .
C9 C10 C11 C12 -115.7(3) .
C9 C10 C12 C11 109.9(3) .
C29 O21 C21 C28 -138.8(2) .
C29 O21 C21 C26 -15.8(2) .
C29 O21 C21 C22 101.4(2) .
O21 C21 C22 C23 -53.9(3) .
C28 C21 C22 C23 -173.6(2) .
C26 C21 C22 C23 61.4(3) .
C21 C22 C23 C24 -38.7(3) .
C22 C23 C24 C25 37.7(3) .
C23 C24 C25 C27 -178.6(2) .
C23 C24 C25 C26 -56.6(3) .
C23 C24 C25 C29 54.2(3) .
C27 C25 C26 C21 -167.0(2) .
C24 C25 C26 C21 73.5(2) .
C29 C25 C26 C21 -46.1(2) .
O21 C21 C26 C25 39.1(2) .
C28 C21 C26 C25 159.2(2) .
C22 C21 C26 C25 -78.4(2) .
C26 C25 C27 O23 -1.3(4) .
C24 C25 C27 O23 117.4(3) .
C29 C25 C27 O23 -114.9(3) .
C26 C25 C27 O24 178.6(2) .
C24 C25 C27 O24 -62.8(3) .
C29 C25 C27 O24 64.9(3) .
O21 C21 C28 O25 -12.3(4) .
C26 C21 C28 O25 -130.4(3) .
C22 C21 C28 O25 107.4(3) .
O21 C21 C28 O22 169.9(2) .
C26 C21 C28 O22 51.7(3) .
C22 C21 C28 O22 -70.5(3) .
C21 O21 C29 C33 -133.8(2) .
C21 O21 C29 C30 104.5(2) .
C21 O21 C29 C25 -13.8(2) .
C27 C25 C29 O21 158.5(2) .
C26 C25 C29 O21 38.0(2) .
C24 C25 C29 O21 -76.6(2) .
C27 C25 C29 C33 -85.8(3) .
C26 C25 C29 C33 153.8(2) .
C24 C25 C29 C33 39.2(3) .
C27 C25 C29 C30 42.0(3) .
C26 C25 C29 C30 -78.5(2) .
C24 C25 C29 C30 166.9(2) .
O21 C29 C33 C34 -149.1(2) .
C30 C29 C33 C34 -29.2(3) .
C25 C29 C33 C34 98.3(3) .
O21 C29 C33 C35 -76.7(3) .
C30 C29 C33 C35 43.2(3) .
C25 C29 C33 C35 170.7(2) .
C29 C33 C34 C35 112.2(3) .
C29 C33 C35 C34 -111.2(3) .
O21 C29 C30 C31 42.8(3) .
C33 C29 C30 C31 -76.3(3) .
C25 C29 C30 C31 155.1(3) .
O21 C29 C30 C32 -29.5(3) .
C33 C29 C30 C32 -148.6(3) .
C25 C29 C30 C32 82.8(3) .
C29 C30 C31 C32 -112.0(3) .
C29 C30 C32 C31 110.9(3) .
Cl22 Cl21 C361 Cl22 -23(8) 2_556
Cl21 Cl22 C361 Cl21 12(4) 2_556
