 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C9 H14 Cl2 O'
_chemical_formula_weight          209.10
 
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                    10.7087(10)
_cell_length_b                    11.4437(13)
_cell_length_c                    13.7080(15)
_cell_angle_alpha                 110.139(4)
_cell_angle_beta                  91.011(4)
_cell_angle_gamma                 96.298(4)
_cell_volume                      1564.9(3)
_cell_formula_units_Z             6
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     95507
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.88
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.10
_exptl_crystal_size_mid           0.08
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.331
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              660
_exptl_absorpt_coefficient_mu     0.575
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.944
_exptl_absorpt_correction_T_max   0.951
_exptl_absorpt_process_details    
'SADABS V2.10 (Sheldrick, 2003)'

 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source                  
'Bruker-Nonius FR591 rotating anode' 
_diffrn_radiation_monochromator    'graphite'
_diffrn_measurement_device_type  
'Bruker-Nonius 95mm CCD camera on κ-goniostat' 
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             11145
_diffrn_reflns_av_R_equivalents   0.0587
_diffrn_reflns_av_sigmaI/netI     0.1007
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          3.08
_diffrn_reflns_theta_max          25.05
_reflns_number_total              5440
_reflns_number_gt                 3030
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0466P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          5440
_refine_ls_number_parameters      337
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.1259
_refine_ls_R_factor_gt            0.0611
_refine_ls_wR_factor_ref          0.1309
_refine_ls_wR_factor_gt           0.1194
_refine_ls_goodness_of_fit_ref    1.061
_refine_ls_restrained_S_all       1.061
_refine_ls_shift/su_max           0.002
_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 0.15243(10) 0.02702(10) 0.07982(8) 0.0661(3) Uani 1 1 d . . .
Cl2 Cl 0.42517(13) -0.08669(11) -0.22207(9) 0.0866(4) Uani 1 1 d . . .
O1 O 0.2052(3) 0.4282(2) 0.03944(19) 0.0563(7) Uani 1 1 d D . .
H1O H 0.187(4) 0.422(4) -0.0199(17) 0.068 Uiso 1 1 d D . .
C1 C 0.2126(3) 0.0784(3) -0.0229(3) 0.0471(10) Uani 1 1 d . . .
C2 C 0.1948(4) -0.0212(3) -0.1318(3) 0.0573(11) Uani 1 1 d . . .
H2A H 0.1845 -0.1085 -0.1326 0.069 Uiso 1 1 calc R . .
H2B H 0.1290 -0.0080 -0.1773 0.069 Uiso 1 1 calc R . .
C3 C 0.3285(4) 0.0269(3) -0.1487(3) 0.0558(11) Uani 1 1 d . . .
H3 H 0.3275 0.0959 -0.1777 0.067 Uiso 1 1 calc R . .
C4 C 0.3558(3) 0.0807(3) -0.0307(3) 0.0469(10) Uani 1 1 d . . .
H4 H 0.3834 0.0134 -0.0073 0.056 Uiso 1 1 calc R . .
C5 C 0.2519(3) 0.3195(3) 0.0513(3) 0.0437(10) Uani 1 1 d . . .
C6 C 0.1661(3) 0.2035(3) -0.0156(3) 0.0436(10) Uani 1 1 d . . .
H6A H 0.1568 0.2062 -0.0868 0.052 Uiso 1 1 calc R . .
H6B H 0.0818 0.2062 0.0129 0.052 Uiso 1 1 calc R . .
C7 C 0.4426(3) 0.1994(3) 0.0214(3) 0.0567(11) Uani 1 1 d . . .
H7A H 0.5241 0.1936 -0.0118 0.068 Uiso 1 1 calc R . .
H7B H 0.4586 0.2108 0.0957 0.068 Uiso 1 1 calc R . .
C8 C 0.3839(3) 0.3122(3) 0.0127(3) 0.0548(11) Uani 1 1 d . . .
H8A H 0.4383 0.3903 0.0535 0.066 Uiso 1 1 calc R . .
H8B H 0.3809 0.3067 -0.0610 0.046(10) Uiso 1 1 calc R . .
C9 C 0.2503(4) 0.3416(4) 0.1679(3) 0.0666(12) Uani 1 1 d . . .
H9A H 0.1636 0.3453 0.1893 0.100 Uiso 1 1 calc R . .
H9B H 0.3018 0.4209 0.2069 0.100 Uiso 1 1 calc R . .
H9C H 0.2845 0.2726 0.1820 0.100 Uiso 1 1 calc R . .
Cl1' Cl 0.12933(9) 0.60294(8) 0.59114(8) 0.0591(3) Uani 1 1 d . . .
Cl2' Cl 0.41415(9) 0.28369(9) 0.40861(8) 0.0599(3) Uani 1 1 d . . .
O1' O 0.1464(2) 0.3868(2) 0.8353(2) 0.0455(7) Uani 1 1 d D . .
H2O H 0.0717(18) 0.380(3) 0.826(3) 0.055 Uiso 1 1 d D . .
C1' C 0.1846(3) 0.4576(3) 0.5866(3) 0.0412(9) Uani 1 1 d . . .
C2' C 0.1772(3) 0.3566(3) 0.4772(3) 0.0475(10) Uani 1 1 d . . .
H2'1 H 0.1086 0.2869 0.4653 0.057 Uiso 1 1 calc R . .
H2'2 H 0.1781 0.3902 0.4196 0.057 Uiso 1 1 calc R . .
C3' C 0.3058(3) 0.3288(3) 0.5080(3) 0.0449(10) Uani 1 1 d . . .
H3' H 0.2950 0.2661 0.5441 0.054 Uiso 1 1 calc R . .
C4' C 0.3302(3) 0.4612(3) 0.5877(3) 0.0426(9) Uani 1 1 d . . .
H4' H 0.3656 0.5198 0.5525 0.051 Uiso 1 1 calc R . .
C5' C 0.1981(3) 0.4612(3) 0.7757(3) 0.0393(9) Uani 1 1 d . . .
C6' C 0.1261(3) 0.4125(3) 0.6691(3) 0.0401(9) Uani 1 1 d . . .
H6'1 H 0.1176 0.3197 0.6432 0.048 Uiso 1 1 calc R . .
H6'2 H 0.0402 0.4375 0.6784 0.048 Uiso 1 1 calc R . .
C7' C 0.4027(3) 0.4917(3) 0.6906(3) 0.0486(10) Uani 1 1 d . . .
H7'1 H 0.4169 0.5839 0.7258 0.058 Uiso 1 1 calc R . .
H7'2 H 0.4860 0.4611 0.6779 0.058 Uiso 1 1 calc R . .
C8' C 0.3343(3) 0.4331(3) 0.7615(3) 0.0434(9) Uani 1 1 d . . .
H8'1 H 0.3805 0.4643 0.8305 0.052 Uiso 1 1 calc R . .
H8'2 H 0.3348 0.3411 0.7324 0.052 Uiso 1 1 calc R . .
C9' C 0.1901(4) 0.5992(3) 0.8359(3) 0.0553(11) Uani 1 1 d . . .
H9'1 H 0.1018 0.6122 0.8473 0.083 Uiso 1 1 calc R . .
H9'2 H 0.2257 0.6499 0.7959 0.083 Uiso 1 1 calc R . .
H9'3 H 0.2375 0.6244 0.9032 0.083 Uiso 1 1 calc R . .
Cl1" Cl 0.49004(8) 0.84351(8) 0.36466(7) 0.0500(3) Uani 1 1 d . . .
Cl2" Cl 0.17412(9) 1.05734(9) 0.61256(7) 0.0553(3) Uani 1 1 d . . .
O1" O 0.1071(2) 0.6276(2) 0.16665(19) 0.0529(8) Uani 1 1 d D . .
H3O H 0.136(3) 0.566(2) 0.132(3) 0.063 Uiso 1 1 d D . .
C1" C 0.3262(3) 0.8344(3) 0.3954(3) 0.0384(9) Uani 1 1 d . . .
C2" C 0.3058(3) 0.8486(3) 0.5089(3) 0.0453(10) Uani 1 1 d . . .
H2"1 H 0.3771 0.8969 0.5585 0.054 Uiso 1 1 calc R . .
H2"2 H 0.2761 0.7693 0.5199 0.054 Uiso 1 1 calc R . .
C3" C 0.2004(3) 0.9262(3) 0.4994(3) 0.0455(10) Uani 1 1 d . . .
H3" H 0.1198 0.8700 0.4723 0.055 Uiso 1 1 calc R . .
C4" C 0.2653(3) 0.9547(3) 0.4117(3) 0.0383(9) Uani 1 1 d . . .
H4" H 0.3306 1.0291 0.4415 0.046 Uiso 1 1 calc R . .
C5" C 0.1954(3) 0.7375(3) 0.2198(3) 0.0418(10) Uani 1 1 d . . .
C6" C 0.2516(3) 0.7186(3) 0.3157(3) 0.0423(10) Uani 1 1 d . . .
H6"1 H 0.1823 0.6877 0.3509 0.051 Uiso 1 1 calc R . .
H6"2 H 0.3077 0.6521 0.2922 0.051 Uiso 1 1 calc R . .
C7" C 0.1927(3) 0.9680(3) 0.3221(3) 0.0425(9) Uani 1 1 d . . .
H7"1 H 0.2522 0.9978 0.2788 0.051 Uiso 1 1 calc R . .
H7"2 H 0.1350 1.0321 0.3496 0.051 Uiso 1 1 calc R . .
C8" C 0.1158(3) 0.8444(3) 0.2536(3) 0.0448(10) Uani 1 1 d . . .
H8"1 H 0.0457 0.8229 0.2929 0.054 Uiso 1 1 calc R . .
H8"2 H 0.0791 0.8558 0.1912 0.054 Uiso 1 1 calc R . .
C9" C 0.2925(3) 0.7546(3) 0.1460(3) 0.0515(11) Uani 1 1 d . . .
H9"1 H 0.3428 0.6844 0.1274 0.077 Uiso 1 1 calc R . .
H9"2 H 0.3476 0.8333 0.1797 0.077 Uiso 1 1 calc R . .
H9"3 H 0.2502 0.7572 0.0829 0.077 Uiso 1 1 calc R . .
 
 
_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 C1 1.806(4) . ?
Cl2 C3 1.790(3) . ?
O1 C5 1.448(4) . ?
O1 H1O 0.811(18) . ?
C1 C2 1.528(5) . ?
C1 C4 1.537(5) . ?
C1 C6 1.538(5) . ?
C2 C3 1.528(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.530(5) . ?
C3 H3 1.0000 . ?
C4 C7 1.500(5) . ?
C4 H4 1.0000 . ?
C5 C8 1.519(5) . ?
C5 C6 1.521(5) . ?
C5 C9 1.530(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.536(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Cl1' C1' 1.808(3) . ?
Cl2' C3' 1.781(3) . ?
O1' C5' 1.446(4) . ?
O1' H2O 0.797(18) . ?
C1' C6' 1.515(5) . ?
C1' C2' 1.540(5) . ?
C1' C4' 1.555(5) . ?
C2' C3' 1.531(5) . ?
C2' H2'1 0.9900 . ?
C2' H2'2 0.9900 . ?
C3' C4' 1.523(4) . ?
C3' H3' 1.0000 . ?
C4' C7' 1.510(5) . ?
C4' H4' 1.0000 . ?
C5' C9' 1.522(4) . ?
C5' C8' 1.529(5) . ?
C5' C6' 1.531(5) . ?
C6' H6'1 0.9900 . ?
C6' H6'2 0.9900 . ?
C7' C8' 1.515(5) . ?
C7' H7'1 0.9900 . ?
C7' H7'2 0.9900 . ?
C8' H8'1 0.9900 . ?
C8' H8'2 0.9900 . ?
C9' H9'1 0.9800 . ?
C9' H9'2 0.9800 . ?
C9' H9'3 0.9800 . ?
Cl1" C1" 1.812(3) . ?
Cl2" C3" 1.801(3) . ?
O1" C5" 1.445(4) . ?
O1" H3O 0.799(18) . ?
C1" C6" 1.526(4) . ?
C1" C2" 1.529(5) . ?
C1" C4" 1.536(4) . ?
C2" C3" 1.540(5) . ?
C2" H2"1 0.9900 . ?
C2" H2"2 0.9900 . ?
C3" C4" 1.511(5) . ?
C3" H3" 1.0000 . ?
C4" C7" 1.502(5) . ?
C4" H4" 1.0000 . ?
C5" C9" 1.507(5) . ?
C5" C8" 1.514(4) . ?
C5" C6" 1.529(5) . ?
C6" H6"1 0.9900 . ?
C6" H6"2 0.9900 . ?
C7" C8" 1.536(4) . ?
C7" H7"1 0.9900 . ?
C7" H7"2 0.9900 . ?
C8" H8"1 0.9900 . ?
C8" H8"2 0.9900 . ?
C9" H9"1 0.9800 . ?
C9" H9"2 0.9800 . ?
C9" H9"3 0.9800 . ?
 
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
C5 O1 H1O 116(3) . . ?
C2 C1 C4 89.0(3) . . ?
C2 C1 C6 113.9(3) . . ?
C4 C1 C6 113.1(3) . . ?
C2 C1 Cl1 115.0(2) . . ?
C4 C1 Cl1 114.0(3) . . ?
C6 C1 Cl1 110.5(2) . . ?
C3 C2 C1 86.7(3) . . ?
C3 C2 H2A 114.2 . . ?
C1 C2 H2A 114.2 . . ?
C3 C2 H2B 114.2 . . ?
C1 C2 H2B 114.2 . . ?
H2A C2 H2B 111.4 . . ?
C2 C3 C4 89.3(3) . . ?
C2 C3 Cl2 117.4(3) . . ?
C4 C3 Cl2 117.0(3) . . ?
C2 C3 H3 110.5 . . ?
C4 C3 H3 110.5 . . ?
Cl2 C3 H3 110.5 . . ?
C7 C4 C3 122.1(3) . . ?
C7 C4 C1 120.8(3) . . ?
C3 C4 C1 86.3(3) . . ?
C7 C4 H4 108.5 . . ?
C3 C4 H4 108.5 . . ?
C1 C4 H4 108.5 . . ?
O1 C5 C8 108.6(3) . . ?
O1 C5 C6 108.0(3) . . ?
C8 C5 C6 109.1(3) . . ?
O1 C5 C9 105.1(3) . . ?
C8 C5 C9 112.2(3) . . ?
C6 C5 C9 113.5(3) . . ?
C5 C6 C1 114.5(3) . . ?
C5 C6 H6A 108.6 . . ?
C1 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C1 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C4 C7 C8 110.1(3) . . ?
C4 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C4 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C5 C8 C7 113.0(3) . . ?
C5 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C5 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5' O1' H2O 107(3) . . ?
C6' C1' C2' 114.5(3) . . ?
C6' C1' C4' 113.4(3) . . ?
C2' C1' C4' 88.3(3) . . ?
C6' C1' Cl1' 110.5(2) . . ?
C2' C1' Cl1' 114.7(3) . . ?
C4' C1' Cl1' 114.1(2) . . ?
C3' C2' C1' 86.1(3) . . ?
C3' C2' H2'1 114.3 . . ?
C1' C2' H2'1 114.3 . . ?
C3' C2' H2'2 114.3 . . ?
C1' C2' H2'2 114.3 . . ?
H2'1 C2' H2'2 111.5 . . ?
C4' C3' C2' 89.8(3) . . ?
C4' C3' Cl2' 117.6(2) . . ?
C2' C3' Cl2' 117.4(3) . . ?
C4' C3' H3' 110.2 . . ?
C2' C3' H3' 110.2 . . ?
Cl2' C3' H3' 110.2 . . ?
C7' C4' C3' 122.8(3) . . ?
C7' C4' C1' 118.6(3) . . ?
C3' C4' C1' 85.8(2) . . ?
C7' C4' H4' 109.2 . . ?
C3' C4' H4' 109.2 . . ?
C1' C4' H4' 109.2 . . ?
O1' C5' C9' 109.4(3) . . ?
O1' C5' C8' 104.8(3) . . ?
C9' C5' C8' 112.1(3) . . ?
O1' C5' C6' 107.7(3) . . ?
C9' C5' C6' 113.5(3) . . ?
C8' C5' C6' 109.0(3) . . ?
C1' C6' C5' 115.8(3) . . ?
C1' C6' H6'1 108.3 . . ?
C5' C6' H6'1 108.3 . . ?
C1' C6' H6'2 108.3 . . ?
C5' C6' H6'2 108.3 . . ?
H6'1 C6' H6'2 107.4 . . ?
C4' C7' C8' 112.3(3) . . ?
C4' C7' H7'1 109.1 . . ?
C8' C7' H7'1 109.1 . . ?
C4' C7' H7'2 109.1 . . ?
C8' C7' H7'2 109.1 . . ?
H7'1 C7' H7'2 107.9 . . ?
C7' C8' C5' 113.5(3) . . ?
C7' C8' H8'1 108.9 . . ?
C5' C8' H8'1 108.9 . . ?
C7' C8' H8'2 108.9 . . ?
C5' C8' H8'2 108.9 . . ?
H8'1 C8' H8'2 107.7 . . ?
C5' C9' H9'1 109.5 . . ?
C5' C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
C5' C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
C5" O1" H3O 117(3) . . ?
C6" C1" C2" 114.5(3) . . ?
C6" C1" C4" 112.9(3) . . ?
C2" C1" C4" 89.3(2) . . ?
C6" C1" Cl1" 109.9(2) . . ?
C2" C1" Cl1" 114.1(2) . . ?
C4" C1" Cl1" 114.9(2) . . ?
C1" C2" C3" 84.9(3) . . ?
C1" C2" H2"1 114.5 . . ?
C3" C2" H2"1 114.5 . . ?
C1" C2" H2"2 114.5 . . ?
C3" C2" H2"2 114.5 . . ?
H2"1 C2" H2"2 111.6 . . ?
C4" C3" C2" 89.9(3) . . ?
C4" C3" Cl2" 117.5(2) . . ?
C2" C3" Cl2" 117.6(3) . . ?
C4" C3" H3" 110.1 . . ?
C2" C3" H3" 110.1 . . ?
Cl2" C3" H3" 110.1 . . ?
C7" C4" C3" 121.9(3) . . ?
C7" C4" C1" 119.3(3) . . ?
C3" C4" C1" 85.7(2) . . ?
C7" C4" H4" 109.2 . . ?
C3" C4" H4" 109.2 . . ?
C1" C4" H4" 109.2 . . ?
O1" C5" C9" 109.3(3) . . ?
O1" C5" C8" 104.8(3) . . ?
C9" C5" C8" 112.3(3) . . ?
O1" C5" C6" 107.1(3) . . ?
C9" C5" C6" 113.3(3) . . ?
C8" C5" C6" 109.5(3) . . ?
C1" C6" C5" 115.7(3) . . ?
C1" C6" H6"1 108.3 . . ?
C5" C6" H6"1 108.3 . . ?
C1" C6" H6"2 108.3 . . ?
C5" C6" H6"2 108.3 . . ?
H6"1 C6" H6"2 107.4 . . ?
C4" C7" C8" 112.7(3) . . ?
C4" C7" H7"1 109.0 . . ?
C8" C7" H7"1 109.0 . . ?
C4" C7" H7"2 109.0 . . ?
C8" C7" H7"2 109.0 . . ?
H7"1 C7" H7"2 107.8 . . ?
C5" C8" C7" 112.0(3) . . ?
C5" C8" H8"1 109.2 . . ?
C7" C8" H8"1 109.2 . . ?
C5" C8" H8"2 109.2 . . ?
C7" C8" H8"2 109.2 . . ?
H8"1 C8" H8"2 107.9 . . ?
C5" C9" H9"1 109.5 . . ?
C5" C9" H9"2 109.5 . . ?
H9"1 C9" H9"2 109.5 . . ?
C5" C9" H9"3 109.5 . . ?
H9"1 C9" H9"3 109.5 . . ?
H9"2 C9" H9"3 109.5 . . ?
 
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
O1 H1O O1'  0.811(18) 1.916(19) 2.723(4) 173(4) 1_554
O1' H2O O1"  0.797(18) 1.91(2) 2.701(3) 169(4) 2_566
O1" H3O O1  0.799(18) 1.889(19) 2.684(3) 173(4) .
 
_diffrn_measured_fraction_theta_max    0.978
_diffrn_reflns_theta_full              25.00
_diffrn_measured_fraction_theta_full   0.978
_refine_diff_density_max    0.533
_refine_diff_density_min   -0.281
_refine_diff_density_rms    0.067
