# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZerHCl
_database_code_depnum_ccdc_archive 'CCDC 2067495'
loop_
_audit_author_name
_audit_author_address
'Yasushi Kawai'
;Nagahama Institute of BioScience and Technology
Japan
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C15 H23 Cl O'
_chemical_formula_moiety         'C15 H23 Cl O'
_chemical_formula_weight         254.80
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-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                   7.085(3)
_cell_length_b                   10.810(5)
_cell_length_c                   19.320(7)
_cell_angle_alpha                79.174(15)
_cell_angle_beta                 85.596(11)
_cell_angle_gamma                82.452(14)
_cell_volume                     1438.5(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8168
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552.00
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_T_max  0.990

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            11704
_diffrn_reflns_av_R_equivalents  0.1274
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5172
_reflns_number_gt                2523
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.2127
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5170
_refine_ls_number_parameters     308
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0726P)²+1.2499P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.570
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0040(17)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.5464(2) 0.09975(15) 0.20780(7) 0.0356(5) Uani 1.0 2 d . . .
Cl2 Cl 0.0583(2) 0.06263(14) 0.68403(7) 0.0336(5) Uani 1.0 2 d . . .
O1 O 0.1948(6) 0.5052(4) 0.07915(19) 0.0314(10) Uani 1.0 2 d . . .
O2 O -0.3083(6) 0.4849(4) 0.58716(19) 0.0292(10) Uani 1.0 2 d . . .
C1 C 0.3203(8) 0.4169(6) 0.0760(3) 0.0240(13) Uani 1.0 2 d . . .
C2 C 0.4128(8) 0.3398(6) 0.1422(3) 0.0239(13) Uani 1.0 2 d . . .
C3 C 0.3845(8) 0.1995(6) 0.1462(3) 0.0255(13) Uani 1.0 2 d . . .
C4 C 0.1793(7) 0.1694(6) 0.1656(3) 0.0245(13) Uani 1.0 2 d . . .
C5 C 0.1272(8) 0.0654(6) 0.1298(3) 0.0258(13) Uani 1.0 2 d . . .
C6 C 0.0809(8) 0.1195(6) 0.0536(3) 0.0261(14) Uani 1.0 2 d . . .
C7 C 0.2080(8) 0.1066(5) -0.0005(3) 0.0234(13) Uani 1.0 2 d . . .
C8 C 0.1851(8) 0.1724(6) -0.0754(3) 0.0265(13) Uani 1.0 2 d . . .
C9 C 0.3038(8) 0.2875(6) -0.0965(3) 0.0258(13) Uani 1.0 2 d . . .
C10 C 0.2671(8) 0.3641(5) -0.0387(3) 0.0274(14) Uani 1.0 2 d . . .
C11 C 0.3858(8) 0.3705(5) 0.0099(3) 0.0241(13) Uani 1.0 2 d . . .
C12 C 0.3392(8) 0.3922(6) 0.2083(3) 0.0335(15) Uani 1.0 2 d . . .
C13 C -0.1136(8) 0.1954(6) 0.0468(3) 0.0322(15) Uani 1.0 2 d . . .
C14 C 0.2351(8) 0.3676(6) -0.1665(3) 0.0308(15) Uani 1.0 2 d . . .
C15 C 0.5168(8) 0.2386(6) -0.1062(3) 0.0275(14) Uani 1.0 2 d . . .
C16 C -0.1811(8) 0.4024(5) 0.5762(3) 0.0232(13) Uani 1.0 2 d . . .
C17 C -0.0877(8) 0.3090(5) 0.6374(3) 0.0216(13) Uani 1.0 2 d . . .
C18 C -0.1102(7) 0.1748(5) 0.6297(3) 0.0223(13) Uani 1.0 2 d . . .
C19 C -0.3092(7) 0.1357(6) 0.6467(3) 0.0252(13) Uani 1.0 2 d . . .
C20 C -0.3638(8) 0.0510(5) 0.5979(3) 0.0258(13) Uani 1.0 2 d . . .
C21 C -0.4139(8) 0.1275(6) 0.5269(3) 0.0273(14) Uani 1.0 2 d . . .
C22 C -0.2925(8) 0.1286(6) 0.4694(3) 0.0252(13) Uani 1.0 2 d . . .
C23 C -0.3196(8) 0.2164(6) 0.4003(3) 0.0271(14) Uani 1.0 2 d . . .
C24 C -0.1917(7) 0.3282(6) 0.3888(3) 0.0228(13) Uani 1.0 2 d . . .
C25 C -0.2315(7) 0.3863(5) 0.4543(3) 0.0223(13) Uani 1.0 2 d . . .
C26 C -0.1142(8) 0.3763(5) 0.5058(3) 0.0238(13) Uani 1.0 2 d . . .
C27 C -0.1589(8) 0.3407(6) 0.7095(3) 0.0321(15) Uani 1.0 2 d . . .
C28 C -0.6055(8) 0.2071(6) 0.5267(3) 0.0313(15) Uani 1.0 2 d . . .
C29 C -0.2564(8) 0.4236(6) 0.3241(3) 0.0304(15) Uani 1.0 2 d . . .
C30 C 0.0166(7) 0.2767(6) 0.3783(3) 0.0275(14) Uani 1.0 2 d . . .
H1 H 0.5529 0.3460 0.1360 0.0286 Uiso 1.0 2 calc R . .
H2 H 0.4209 0.1778 0.0985 0.0306 Uiso 1.0 2 calc R . .
H3 H 0.1634 0.1427 0.2174 0.0294 Uiso 1.0 2 calc R . .
H4 H 0.0904 0.2474 0.1518 0.0294 Uiso 1.0 2 calc R . .
H5 H 0.2351 -0.0030 0.1310 0.0309 Uiso 1.0 2 calc R . .
H6 H 0.0155 0.0286 0.1555 0.0309 Uiso 1.0 2 calc R . .
H7 H 0.3220 0.0510 0.0095 0.0281 Uiso 1.0 2 calc R . .
H8 H 0.0486 0.2029 -0.0822 0.0318 Uiso 1.0 2 calc R . .
H9 H 0.2257 0.1108 -0.1072 0.0318 Uiso 1.0 2 calc R . .
H10 H 0.1460 0.4132 -0.0367 0.0328 Uiso 1.0 2 calc R . .
H11 H 0.5178 0.3442 0.0020 0.0289 Uiso 1.0 2 calc R . .
H12 H 0.4037 0.3415 0.2492 0.0402 Uiso 1.0 2 calc R . .
H13 H 0.2015 0.3883 0.2155 0.0402 Uiso 1.0 2 calc R . .
H14 H 0.3649 0.4805 0.2028 0.0402 Uiso 1.0 2 calc R . .
H15 H -0.1805 0.1895 0.0934 0.0386 Uiso 1.0 2 calc R . .
H16 H -0.1871 0.1615 0.0153 0.0386 Uiso 1.0 2 calc R . .
H17 H -0.0994 0.2843 0.0273 0.0386 Uiso 1.0 2 calc R . .
H18 H 0.3081 0.4401 -0.1800 0.0370 Uiso 1.0 2 calc R . .
H19 H 0.0993 0.3982 -0.1607 0.0370 Uiso 1.0 2 calc R . .
H20 H 0.2539 0.3154 -0.2034 0.0370 Uiso 1.0 2 calc R . .
H21 H 0.5604 0.1858 -0.0621 0.0330 Uiso 1.0 2 calc R . .
H22 H 0.5908 0.3108 -0.1189 0.0330 Uiso 1.0 2 calc R . .
H23 H 0.5345 0.1880 -0.1439 0.0330 Uiso 1.0 2 calc R . .
H24 H 0.0519 0.3170 0.6322 0.0259 Uiso 1.0 2 calc R . .
H25 H -0.0752 0.1675 0.5794 0.0267 Uiso 1.0 2 calc R . .
H26 H -0.4027 0.2129 0.6431 0.0302 Uiso 1.0 2 calc R . .
H27 H -0.3172 0.0898 0.6961 0.0302 Uiso 1.0 2 calc R . .
H28 H -0.2557 -0.0148 0.5919 0.0310 Uiso 1.0 2 calc R . .
H29 H -0.4741 0.0077 0.6198 0.0310 Uiso 1.0 2 calc R . .
H30 H -0.1811 0.0689 0.4732 0.0302 Uiso 1.0 2 calc R . .
H31 H -0.4552 0.2526 0.3978 0.0325 Uiso 1.0 2 calc R . .
H32 H -0.2887 0.1674 0.3616 0.0325 Uiso 1.0 2 calc R . .
H33 H -0.3523 0.4348 0.4591 0.0268 Uiso 1.0 2 calc R . .
H34 H 0.0178 0.3514 0.4970 0.0286 Uiso 1.0 2 calc R . .
H35 H -0.1016 0.2755 0.7468 0.0386 Uiso 1.0 2 calc R . .
H36 H -0.2980 0.3436 0.7145 0.0386 Uiso 1.0 2 calc R . .
H37 H -0.1227 0.4235 0.7135 0.0386 Uiso 1.0 2 calc R . .
H38 H -0.6033 0.2725 0.5555 0.0376 Uiso 1.0 2 calc R . .
H39 H -0.7043 0.1530 0.5464 0.0376 Uiso 1.0 2 calc R . .
H40 H -0.6332 0.2476 0.4782 0.0376 Uiso 1.0 2 calc R . .
H41 H -0.1874 0.4979 0.3189 0.0365 Uiso 1.0 2 calc R . .
H42 H -0.3936 0.4499 0.3298 0.0365 Uiso 1.0 2 calc R . .
H43 H -0.2299 0.3845 0.2820 0.0365 Uiso 1.0 2 calc R . .
H44 H 0.0959 0.3458 0.3739 0.0330 Uiso 1.0 2 calc R . .
H45 H 0.0345 0.2397 0.3353 0.0330 Uiso 1.0 2 calc R . .
H46 H 0.0537 0.2113 0.4190 0.0330 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 C3 1.815(5) yes . .
Cl2 C18 1.826(5) yes . .
O1 C1 1.223(7) yes . .
O2 C16 1.217(7) yes . .
C1 C2 1.533(7) yes . .
C1 C11 1.478(8) yes . .
C2 C3 1.543(9) yes . .
C2 C12 1.522(8) yes . .
C3 C4 1.534(8) yes . .
C4 C5 1.522(9) yes . .
C5 C6 1.522(8) yes . .
C6 C7 1.342(8) yes . .
C6 C13 1.509(8) yes . .
C7 C8 1.500(7) yes . .
C8 C9 1.566(9) yes . .
C9 C10 1.499(9) yes . .
C9 C14 1.538(7) yes . .
C9 C15 1.542(8) yes . .
C10 C11 1.324(8) yes . .
C16 C17 1.533(7) yes . .
C16 C26 1.471(8) yes . .
C17 C18 1.516(8) yes . .
C17 C27 1.530(8) yes . .
C18 C19 1.519(8) yes . .
C19 C20 1.532(9) yes . .
C20 C21 1.504(7) yes . .
C21 C22 1.351(8) yes . .
C21 C28 1.509(8) yes . .
C22 C23 1.496(7) yes . .
C23 C24 1.576(9) yes . .
C24 C25 1.508(8) yes . .
C24 C29 1.522(7) yes . .
C24 C30 1.519(7) yes . .
C25 C26 1.326(8) yes . .
C2 H1 1.000 no . .
C3 H2 1.000 no . .
C4 H3 0.990 no . .
C4 H4 0.990 no . .
C5 H5 0.990 no . .
C5 H6 0.990 no . .
C7 H7 0.950 no . .
C8 H8 0.990 no . .
C8 H9 0.990 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.980 no . .
C12 H13 0.980 no . .
C12 H14 0.980 no . .
C13 H15 0.980 no . .
C13 H16 0.980 no . .
C13 H17 0.980 no . .
C14 H18 0.980 no . .
C14 H19 0.980 no . .
C14 H20 0.980 no . .
C15 H21 0.980 no . .
C15 H22 0.980 no . .
C15 H23 0.980 no . .
C17 H24 1.000 no . .
C18 H25 1.000 no . .
C19 H26 0.990 no . .
C19 H27 0.990 no . .
C20 H28 0.990 no . .
C20 H29 0.990 no . .
C22 H30 0.950 no . .
C23 H31 0.990 no . .
C23 H32 0.990 no . .
C25 H33 0.950 no . .
C26 H34 0.950 no . .
C27 H35 0.980 no . .
C27 H36 0.980 no . .
C27 H37 0.980 no . .
C28 H38 0.980 no . .
C28 H39 0.980 no . .
C28 H40 0.980 no . .
C29 H41 0.980 no . .
C29 H42 0.980 no . .
C29 H43 0.980 no . .
C30 H44 0.980 no . .
C30 H45 0.980 no . .
C30 H46 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 C1 C2 121.7(5) yes . . .
O1 C1 C11 123.6(5) yes . . .
C2 C1 C11 114.6(5) yes . . .
C1 C2 C3 108.0(5) yes . . .
C1 C2 C12 112.1(5) yes . . .
C3 C2 C12 113.7(5) yes . . .
Cl1 C3 C2 109.4(4) yes . . .
Cl1 C3 C4 110.3(4) yes . . .
C2 C3 C4 114.6(5) yes . . .
C3 C4 C5 112.8(5) yes . . .
C4 C5 C6 110.1(5) yes . . .
C5 C6 C7 122.1(5) yes . . .
C5 C6 C13 113.1(5) yes . . .
C7 C6 C13 124.7(5) yes . . .
C6 C7 C8 125.4(5) yes . . .
C7 C8 C9 112.8(5) yes . . .
C8 C9 C10 106.9(5) yes . . .
C8 C9 C14 108.9(5) yes . . .
C8 C9 C15 109.7(5) yes . . .
C10 C9 C14 110.1(5) yes . . .
C10 C9 C15 112.0(5) yes . . .
C14 C9 C15 109.2(4) yes . . .
C9 C10 C11 126.8(5) yes . . .
C1 C11 C10 122.3(5) yes . . .
O2 C16 C17 121.0(5) yes . . .
O2 C16 C26 124.5(5) yes . . .
C17 C16 C26 114.3(5) yes . . .
C16 C17 C18 109.1(5) yes . . .
C16 C17 C27 112.6(5) yes . . .
C18 C17 C27 113.8(5) yes . . .
Cl2 C18 C17 109.7(4) yes . . .
Cl2 C18 C19 109.1(4) yes . . .
C17 C18 C19 115.8(5) yes . . .
C18 C19 C20 113.4(5) yes . . .
C19 C20 C21 111.1(5) yes . . .
C20 C21 C22 122.3(5) yes . . .
C20 C21 C28 114.3(5) yes . . .
C22 C21 C28 123.4(5) yes . . .
C21 C22 C23 125.2(5) yes . . .
C22 C23 C24 112.9(5) yes . . .
C23 C24 C25 104.8(4) yes . . .
C23 C24 C29 108.3(5) yes . . .
C23 C24 C30 109.9(5) yes . . .
C25 C24 C29 110.4(5) yes . . .
C25 C24 C30 112.8(5) yes . . .
C29 C24 C30 110.4(4) yes . . .
C24 C25 C26 126.2(5) yes . . .
C16 C26 C25 122.3(5) yes . . .
C1 C2 H1 107.606 no . . .
C3 C2 H1 107.603 no . . .
C12 C2 H1 107.598 no . . .
Cl1 C3 H2 107.422 no . . .
C2 C3 H2 107.416 no . . .
C4 C3 H2 107.417 no . . .
C3 C4 H3 109.029 no . . .
C3 C4 H4 109.037 no . . .
C5 C4 H3 109.035 no . . .
C5 C4 H4 109.037 no . . .
H3 C4 H4 107.808 no . . .
C4 C5 H5 109.639 no . . .
C4 C5 H6 109.635 no . . .
C6 C5 H5 109.650 no . . .
C6 C5 H6 109.645 no . . .
H5 C5 H6 108.161 no . . .
C6 C7 H7 117.278 no . . .
C8 C7 H7 117.297 no . . .
C7 C8 H8 109.033 no . . .
C7 C8 H9 109.032 no . . .
C9 C8 H8 109.034 no . . .
C9 C8 H9 109.024 no . . .
H8 C8 H9 107.792 no . . .
C9 C10 H10 116.585 no . . .
C11 C10 H10 116.582 no . . .
C1 C11 H11 118.833 no . . .
C10 C11 H11 118.831 no . . .
C2 C12 H12 109.467 no . . .
C2 C12 H13 109.466 no . . .
C2 C12 H14 109.463 no . . .
H12 C12 H13 109.477 no . . .
H12 C12 H14 109.482 no . . .
H13 C12 H14 109.472 no . . .
C6 C13 H15 109.461 no . . .
C6 C13 H16 109.475 no . . .
C6 C13 H17 109.470 no . . .
H15 C13 H16 109.477 no . . .
H15 C13 H17 109.466 no . . .
H16 C13 H17 109.478 no . . .
C9 C14 H18 109.471 no . . .
C9 C14 H19 109.464 no . . .
C9 C14 H20 109.469 no . . .
H18 C14 H19 109.474 no . . .
H18 C14 H20 109.477 no . . .
H19 C14 H20 109.472 no . . .
C9 C15 H21 109.468 no . . .
C9 C15 H22 109.469 no . . .
C9 C15 H23 109.473 no . . .
H21 C15 H22 109.468 no . . .
H21 C15 H23 109.467 no . . .
H22 C15 H23 109.482 no . . .
C16 C17 H24 106.960 no . . .
C18 C17 H24 106.967 no . . .
C27 C17 H24 106.963 no . . .
Cl2 C18 H25 107.308 no . . .
C17 C18 H25 107.308 no . . .
C19 C18 H25 107.297 no . . .
C18 C19 H26 108.896 no . . .
C18 C19 H27 108.890 no . . .
C20 C19 H26 108.907 no . . .
C20 C19 H27 108.902 no . . .
H26 C19 H27 107.722 no . . .
C19 C20 H28 109.416 no . . .
C19 C20 H29 109.413 no . . .
C21 C20 H28 109.422 no . . .
C21 C20 H29 109.413 no . . .
H28 C20 H29 108.021 no . . .
C21 C22 H30 117.390 no . . .
C23 C22 H30 117.383 no . . .
C22 C23 H31 109.005 no . . .
C22 C23 H32 108.993 no . . .
C24 C23 H31 108.991 no . . .
C24 C23 H32 108.994 no . . .
H31 C23 H32 107.781 no . . .
C24 C25 H33 116.890 no . . .
C26 C25 H33 116.897 no . . .
C16 C26 H34 118.841 no . . .
C25 C26 H34 118.851 no . . .
C17 C27 H35 109.471 no . . .
C17 C27 H36 109.477 no . . .
C17 C27 H37 109.472 no . . .
H35 C27 H36 109.470 no . . .
H35 C27 H37 109.473 no . . .
H36 C27 H37 109.464 no . . .
C21 C28 H38 109.475 no . . .
C21 C28 H39 109.471 no . . .
C21 C28 H40 109.466 no . . .
H38 C28 H39 109.475 no . . .
H38 C28 H40 109.474 no . . .
H39 C28 H40 109.467 no . . .
C24 C29 H41 109.470 no . . .
C24 C29 H42 109.468 no . . .
C24 C29 H43 109.479 no . . .
H41 C29 H42 109.464 no . . .
H41 C29 H43 109.467 no . . .
H42 C29 H43 109.480 no . . .
C24 C30 H44 109.469 no . . .
C24 C30 H45 109.475 no . . .
C24 C30 H46 109.473 no . . .
H44 C30 H45 109.468 no . . .
H44 C30 H46 109.466 no . . .
H45 C30 H46 109.476 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 122.3(6) no . . . .
O1 C1 C2 C12 -3.7(8) no . . . .
O1 C1 C11 C10 -38.2(8) no . . . .
C2 C1 C11 C10 137.9(5) no . . . .
C11 C1 C2 C3 -53.9(6) no . . . .
C11 C1 C2 C12 -179.9(5) no . . . .
C1 C2 C3 Cl1 163.8(4) no . . . .
C1 C2 C3 C4 -71.8(5) no . . . .
C12 C2 C3 Cl1 -71.1(5) no . . . .
C12 C2 C3 C4 53.3(6) no . . . .
Cl1 C3 C4 C5 -89.7(5) no . . . .
C2 C3 C4 C5 146.3(4) no . . . .
C3 C4 C5 C6 -79.0(5) no . . . .
C4 C5 C6 C7 99.5(6) no . . . .
C4 C5 C6 C13 -76.3(6) no . . . .
C5 C6 C7 C8 -170.5(5) no . . . .
C13 C6 C7 C8 4.9(10) no . . . .
C6 C7 C8 C9 102.4(7) no . . . .
C7 C8 C9 C10 -47.4(5) no . . . .
C7 C8 C9 C14 -166.4(4) no . . . .
C7 C8 C9 C15 74.2(5) no . . . .
C8 C9 C10 C11 106.1(6) no . . . .
C14 C9 C10 C11 -135.7(5) no . . . .
C15 C9 C10 C11 -14.0(7) no . . . .
C9 C10 C11 C1 -161.6(5) no . . . .
O2 C16 C17 C18 122.0(6) no . . . .
O2 C16 C17 C27 -5.4(8) no . . . .
O2 C16 C26 C25 -36.2(9) no . . . .
C17 C16 C26 C25 139.1(5) no . . . .
C26 C16 C17 C18 -53.5(6) no . . . .
C26 C16 C17 C27 179.1(5) no . . . .
C16 C17 C18 Cl2 162.6(4) no . . . .
C16 C17 C18 C19 -73.4(5) no . . . .
C27 C17 C18 Cl2 -70.7(5) no . . . .
C27 C17 C18 C19 53.3(6) no . . . .
Cl2 C18 C19 C20 -93.4(4) no . . . .
C17 C18 C19 C20 142.4(4) no . . . .
C18 C19 C20 C21 -76.4(5) no . . . .
C19 C20 C21 C22 102.8(6) no . . . .
C19 C20 C21 C28 -74.2(6) no . . . .
C20 C21 C22 C23 -170.2(5) no . . . .
C28 C21 C22 C23 6.4(10) no . . . .
C21 C22 C23 C24 102.8(7) no . . . .
C22 C23 C24 C25 -52.0(5) no . . . .
C22 C23 C24 C29 -169.8(4) no . . . .
C22 C23 C24 C30 69.5(6) no . . . .
C23 C24 C25 C26 107.5(5) no . . . .
C29 C24 C25 C26 -136.1(5) no . . . .
C30 C24 C25 C26 -12.0(7) no . . . .
C24 C25 C26 C16 -161.5(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 C5 3.524(6) no . .
Cl1 C12 3.308(7) no . .
Cl2 C20 3.559(6) no . .
Cl2 C27 3.297(7) no . .
O1 C3 3.450(7) no . .
O1 C10 2.948(8) no . .
O1 C12 2.773(7) no . .
O2 C18 3.433(7) no . .
O2 C25 2.946(7) no . .
O2 C27 2.776(7) no . .
C1 C4 3.139(8) no . .
C3 C6 3.199(9) no . .
C3 C7 3.542(9) no . .
C3 C11 2.920(7) no . .
C4 C7 3.388(8) no . .
C4 C12 3.061(10) no . .
C4 C13 3.160(8) no . .
C6 C9 3.504(8) no . .
C6 C10 3.270(8) no . .
C7 C10 2.821(8) no . .
C7 C11 3.311(9) no . .
C7 C15 3.168(8) no . .
C8 C11 3.436(9) no . .
C8 C13 3.071(8) no . .
C10 C13 3.579(8) no . .
C11 C15 2.909(8) no . .
C16 C19 3.165(8) no . .
C18 C21 3.187(9) no . .
C18 C22 3.587(8) no . .
C18 C26 2.917(7) no . .
C19 C22 3.433(8) no . .
C19 C27 3.058(9) no . .
C19 C28 3.166(8) no . .
C21 C24 3.519(8) no . .
C21 C25 3.266(8) no . .
C21 C26 3.587(9) no . .
C22 C25 2.833(8) no . .
C22 C26 3.316(9) no . .
C22 C30 3.119(8) no . .
C23 C26 3.421(9) no . .
C23 C28 3.047(8) no . .
C25 C28 3.534(8) no . .
C26 C30 2.910(8) no . .
O1 C10 3.475(7) no . 2_565
O2 C25 3.464(7) no . 2_466
O2 C29 3.529(7) no . 2_466
C1 C11 3.415(8) no . 2_665
C10 O1 3.475(7) no . 2_565
C11 C1 3.415(8) no . 2_665
C11 C11 3.361(8) no . 2_665
C12 C27 3.595(9) no . 2_566
C14 C29 3.439(7) no . 2_565
C16 C26 3.463(8) no . 2_566
C21 C21 3.510(9) no . 2_456
C25 O2 3.464(7) no . 2_466
C26 C16 3.463(8) no . 2_566
C26 C26 3.267(9) no . 2_566
C27 C12 3.595(9) no . 2_566
C29 O2 3.529(7) no . 2_466
C29 C14 3.439(7) no . 2_565
Cl1 H1 2.7654 no . .
Cl1 H3 2.6902 no . .
Cl1 H4 3.5619 no . .
Cl1 H5 3.1727 no . .
Cl1 H12 2.9083 no . .
Cl2 H24 2.7395 no . .
Cl2 H26 3.5285 no . .
Cl2 H27 2.6350 no . .
Cl2 H28 3.2372 no . .
Cl2 H35 2.8637 no . .
O1 H1 3.0292 no . .
O1 H4 3.0327 no . .
O1 H10 2.6761 no . .
O1 H11 3.1449 no . .
O1 H13 2.7011 no . .
O1 H14 2.7108 no . .
O2 H24 3.0153 no . .
O2 H26 3.0774 no . .
O2 H33 2.6794 no . .
O2 H34 3.1468 no . .
O2 H36 2.6413 no . .
O2 H37 2.7898 no . .
O2 H38 3.4633 no . .
C1 H2 2.5534 no . .
C1 H4 2.7510 no . .
C1 H10 2.5922 no . .
C1 H12 3.3723 no . .
C1 H13 2.7357 no . .
C1 H14 2.7179 no . .
C2 H3 3.0335 no . .
C2 H4 2.5913 no . .
C2 H11 2.7468 no . .
C3 H5 2.6260 no . .
C3 H6 3.3687 no . .
C3 H7 3.4207 no . .
C3 H11 3.0744 no . .
C3 H12 2.7528 no . .
C3 H13 2.7759 no . .
C3 H14 3.3993 no . .
C4 H1 3.4148 no . .
C4 H7 3.5193 no . .
C4 H12 3.3015 no . .
C4 H13 2.7449 no . .
C4 H15 2.9624 no . .
C4 H17 3.3903 no . .
C5 H2 2.5226 no . .
C5 H7 2.6291 no . .
C5 H15 2.4817 no . .
C5 H16 3.1970 no . .
C5 H17 3.1345 no . .
C6 H2 2.8061 no . .
C6 H3 3.3216 no . .
C6 H4 2.5580 no . .
C6 H8 2.6260 no . .
C6 H9 3.2114 no . .
C6 H10 3.3938 no . .
C7 H2 2.7974 no . .
C7 H4 3.5556 no . .
C7 H5 2.6030 no . .
C7 H6 3.2203 no . .
C7 H10 3.2349 no . .
C7 H15 3.2963 no . .
C7 H16 2.7896 no . .
C7 H17 2.7987 no . .
C7 H21 2.8468 no . .
C7 H23 3.5263 no . .
C8 H10 2.8146 no . .
C8 H16 3.0551 no . .
C8 H17 3.0191 no . .
C8 H18 3.3781 no . .
C8 H19 2.7005 no . .
C8 H20 2.7049 no . .
C8 H21 2.7160 no . .
C8 H22 3.3895 no . .
C8 H23 2.7252 no . .
C9 H7 2.9556 no . .
C9 H11 2.7248 no . .
C9 H17 3.5818 no . .
C10 H2 3.1830 no . .
C10 H7 3.3161 no . .
C10 H8 2.7558 no . .
C10 H9 3.3121 no . .
C10 H17 2.9630 no . .
C10 H18 2.7041 no . .
C10 H19 2.6637 no . .
C10 H20 3.3316 no . .
C10 H21 2.7143 no . .
C10 H22 2.7265 no . .
C10 H23 3.3546 no . .
C11 H1 2.7426 no . .
C11 H2 2.4333 no . .
C11 H4 3.4858 no . .
C11 H7 3.5420 no . .
C11 H21 2.7527 no . .
C11 H22 2.9186 no . .
C12 H2 3.3931 no . .
C12 H3 3.0863 no . .
C12 H4 2.8999 no . .
C13 H4 2.7595 no . .
C13 H5 3.3558 no . .
C13 H6 2.6335 no . .
C13 H7 3.3600 no . .
C13 H8 2.6539 no . .
C13 H10 3.2844 no . .
C14 H8 2.6012 no . .
C14 H9 2.8044 no . .
C14 H10 2.6593 no . .
C14 H21 3.3590 no . .
C14 H22 2.7043 no . .
C14 H23 2.6836 no . .
C15 H7 3.0941 no . .
C15 H8 3.3759 no . .
C15 H9 2.6318 no . .
C15 H10 3.3728 no . .
C15 H11 2.5650 no . .
C15 H18 2.6974 no . .
C15 H19 3.3597 no . .
C15 H20 2.6887 no . .
C16 H25 2.5427 no . .
C16 H26 2.8055 no . .
C16 H33 2.5936 no . .
C16 H35 3.3835 no . .
C16 H36 2.7181 no . .
C16 H37 2.7709 no . .
C16 H38 3.5462 no . .
C17 H26 2.5690 no . .
C17 H27 3.0440 no . .
C17 H34 2.7273 no . .
C18 H28 2.6519 no . .
C18 H29 3.3728 no . .
C18 H30 3.5202 no . .
C18 H34 3.0491 no . .
C18 H35 2.6968 no . .
C18 H36 2.8166 no . .
C18 H37 3.3771 no . .
C19 H24 3.3863 no . .
C19 H30 3.5854 no . .
C19 H35 3.2106 no . .
C19 H36 2.8180 no . .
C19 H38 2.9002 no . .
C19 H39 3.4910 no . .
C20 H25 2.5077 no . .
C20 H30 2.6330 no . .
C20 H38 2.7743 no . .
C20 H39 2.6995 no . .
C20 H40 3.3581 no . .
C21 H25 2.7894 no . .
C21 H26 2.5928 no . .
C21 H27 3.3293 no . .
C21 H31 2.6233 no . .
C21 H32 3.2130 no . .
C21 H33 3.4061 no . .
C22 H25 2.8402 no . .
C22 H28 2.5846 no . .
C22 H29 3.2011 no . .
C22 H33 3.2508 no . .
C22 H38 3.0888 no . .
C22 H39 3.1732 no . .
C22 H40 2.5906 no . .
C22 H45 3.4872 no . .
C22 H46 2.7654 no . .
C23 H33 2.7817 no . .
C23 H38 3.5827 no . .
C23 H40 2.6071 no . .
C23 H41 3.3666 no . .
C23 H42 2.6396 no . .
C23 H43 2.7282 no . .
C23 H44 3.3857 no . .
C23 H45 2.7372 no . .
C23 H46 2.6887 no . .
C24 H30 2.9608 no . .
C24 H34 2.7219 no . .
C24 H40 3.5842 no . .
C25 H25 3.1996 no . .
C25 H30 3.3562 no . .
C25 H31 2.6931 no . .
C25 H32 3.3055 no . .
C25 H38 3.3804 no . .
C25 H40 3.3496 no . .
C25 H41 2.6800 no . .
C25 H42 2.6780 no . .
C25 H43 3.3309 no . .
C25 H44 2.7240 no . .
C25 H45 3.3558 no . .
C25 H46 2.7201 no . .
C26 H24 2.7214 no . .
C26 H25 2.4252 no . .
C26 H26 3.5622 no . .
C26 H30 3.5938 no . .
C26 H44 2.9025 no . .
C26 H46 2.7701 no . .
C27 H25 3.3813 no . .
C27 H26 2.8588 no . .
C27 H27 3.1294 no . .
C28 H26 2.7742 no . .
C28 H28 3.3559 no . .
C28 H29 2.6496 no . .
C28 H30 3.3561 no . .
C28 H31 2.6173 no . .
C28 H33 3.2515 no . .
C29 H31 2.6103 no . .
C29 H32 2.7630 no . .
C29 H33 2.6641 no . .
C29 H44 2.7159 no . .
C29 H45 2.6598 no . .
C29 H46 3.3419 no . .
C30 H30 3.0416 no . .
C30 H31 3.3735 no . .
C30 H32 2.6644 no . .
C30 H33 3.3741 no . .
C30 H34 2.5711 no . .
C30 H41 2.7280 no . .
C30 H42 3.3406 no . .
C30 H43 2.6495 no . .
H1 H2 2.3975 no . .
H1 H4 3.5507 no . .
H1 H11 2.6225 no . .
H1 H12 2.3508 no . .
H1 H13 2.8548 no . .
H1 H14 2.3429 no . .
H2 H3 2.8204 no . .
H2 H4 2.5624 no . .
H2 H5 2.4564 no . .
H2 H6 3.4821 no . .
H2 H7 2.5777 no . .
H2 H11 2.4603 no . .
H2 H21 3.1718 no . .
H3 H5 2.4843 no . .
H3 H6 2.2654 no . .
H3 H12 3.0842 no . .
H3 H13 2.6969 no . .
H3 H15 3.4706 no . .
H4 H5 2.8558 no . .
H4 H6 2.4774 no . .
H4 H12 3.3845 no . .
H4 H13 2.3712 no . .
H4 H15 2.5023 no . .
H4 H17 2.7834 no . .
H5 H7 2.3627 no . .
H5 H15 3.4174 no . .
H6 H7 3.4160 no . .
H6 H15 2.2867 no . .
H6 H16 3.1717 no . .
H6 H17 3.4033 no . .
H7 H8 2.8606 no . .
H7 H9 2.3548 no . .
H7 H11 3.5975 no . .
H7 H21 2.5335 no . .
H7 H23 3.3905 no . .
H8 H10 2.7696 no . .
H8 H16 2.4350 no . .
H8 H17 2.5426 no . .
H8 H18 3.5233 no . .
H8 H19 2.4083 no . .
H8 H20 2.8201 no . .
H8 H23 3.5487 no . .
H9 H19 3.1187 no . .
H9 H20 2.6271 no . .
H9 H21 2.8515 no . .
H9 H22 3.5515 no . .
H9 H23 2.4507 no . .
H10 H11 2.7623 no . .
H10 H17 2.4806 no . .
H10 H18 2.8926 no . .
H10 H19 2.4818 no . .
H10 H20 3.5727 no . .
H10 H22 3.5571 no . .
H11 H21 2.2718 no . .
H11 H22 2.4367 no . .
H11 H23 3.5344 no . .
H18 H21 3.5957 no . .
H18 H22 2.5234 no . .
H18 H23 2.9658 no . .
H19 H22 3.5987 no . .
H19 H23 3.5789 no . .
H20 H21 3.5792 no . .
H20 H22 2.9835 no . .
H20 H23 2.4918 no . .
H24 H25 2.3676 no . .
H24 H26 3.5272 no . .
H24 H34 2.5928 no . .
H24 H35 2.3825 no . .
H24 H36 2.8529 no . .
H24 H37 2.3091 no . .
H25 H26 2.5750 no . .
H25 H27 2.7936 no . .
H25 H28 2.4525 no . .
H25 H29 3.4669 no . .
H25 H30 2.6787 no . .
H25 H34 2.4316 no . .
H25 H46 3.1282 no . .
H26 H28 2.8649 no . .
H26 H29 2.4667 no . .
H26 H35 3.2507 no . .
H26 H36 2.3688 no . .
H26 H38 2.2409 no . .
H26 H39 3.1482 no . .
H27 H28 2.4724 no . .
H27 H29 2.2798 no . .
H27 H35 3.0163 no . .
H27 H36 2.8538 no . .
H28 H30 2.3489 no . .
H28 H39 3.5326 no . .
H29 H30 3.3949 no . .
H29 H38 2.9544 no . .
H29 H39 2.4464 no . .
H29 H40 3.5383 no . .
H30 H31 2.8585 no . .
H30 H32 2.3534 no . .
H30 H40 3.5207 no . .
H30 H45 3.3323 no . .
H30 H46 2.4563 no . .
H31 H33 2.6828 no . .
H31 H38 3.1817 no . .
H31 H39 3.3277 no . .
H31 H40 1.9213 no . .
H31 H41 3.5095 no . .
H31 H42 2.3594 no . .
H31 H43 2.9040 no . .
H31 H45 3.5782 no . .
H32 H40 3.3340 no . .
H32 H42 3.0037 no . .
H32 H43 2.6166 no . .
H32 H44 3.5849 no . .
H32 H45 2.5007 no . .
H32 H46 2.8727 no . .
H33 H34 2.7657 no . .
H33 H38 2.9647 no . .
H33 H40 2.9761 no . .
H33 H41 2.8624 no . .
H33 H42 2.5095 no . .
H33 H43 3.5868 no . .
H33 H44 3.5641 no . .
H34 H44 2.4102 no . .
H34 H45 3.5424 no . .
H34 H46 2.3084 no . .
H41 H44 2.5817 no . .
H41 H45 2.9920 no . .
H42 H45 3.5380 no . .
H43 H44 2.9583 no . .
H43 H45 2.4370 no . .
H43 H46 3.5374 no . .
Cl1 H6 3.4288 no . 1_655
Cl1 H9 3.4316 no . 2_655
Cl1 H15 2.9323 no . 1_655
Cl1 H27 3.0438 no . 2_556
Cl1 H29 3.3384 no . 2_556
Cl1 H32 3.5073 no . 1_655
Cl2 H3 3.1450 no . 2_556
Cl2 H6 3.0972 no . 2_556
Cl2 H29 3.4629 no . 1_655
Cl2 H30 3.5908 no . 2_556
Cl2 H32 3.0265 no . 2_556
Cl2 H39 3.1022 no . 1_655
Cl2 H45 3.5096 no . 2_556
O1 H8 3.3995 no . 2_565
O1 H10 2.5986 no . 2_565
O1 H11 2.9454 no . 2_665
O1 H17 2.8137 no . 2_565
O1 H19 2.7309 no . 2_565
O1 H22 2.8987 no . 2_665
O2 H31 3.1516 no . 2_466
O2 H33 2.6127 no . 2_466
O2 H34 3.0616 no . 2_566
O2 H38 3.4616 no . 2_466
O2 H40 2.9200 no . 2_466
O2 H42 2.6543 no . 2_466
O2 H44 2.7559 no . 2_566
C1 H11 3.0499 no . 2_665
C1 H22 3.3519 no . 2_665
C2 H15 3.2797 no . 1_655
C2 H18 3.4943 no . 2_665
C3 H15 3.1657 no . 1_655
C4 H27 3.5796 no . 2_556
C4 H45 3.5501 no . .
C5 H8 3.5978 no . 2_555
C5 H9 3.4352 no . 2_555
C5 H23 3.3791 no . 2_655
C6 H9 3.4778 no . 2_555
C6 H16 3.5111 no . 2_555
C7 H7 3.5430 no . 2_655
C7 H16 2.9880 no . 2_555
C7 H21 3.4125 no . 2_655
C8 H6 3.3989 no . 2_555
C8 H16 3.5766 no . 2_555
C11 H11 3.2082 no . 2_665
C11 H16 3.5259 no . 1_655
C12 H18 3.2304 no . 2_665
C12 H22 3.4271 no . 2_665
C12 H36 3.4322 no . 2_566
C12 H37 2.9283 no . 2_566
C12 H42 3.3197 no . 1_655
C12 H43 3.4509 no . 1_655
C12 H44 3.4973 no . .
C12 H45 3.4637 no . .
C13 H1 3.2584 no . 1_455
C13 H2 3.3910 no . 1_455
C13 H7 3.5819 no . 2_555
C13 H9 3.4701 no . 2_555
C13 H11 2.9796 no . 1_455
C13 H21 3.2649 no . 1_455
C14 H14 3.4216 no . 2_665
C14 H35 3.3682 no . 1_554
C14 H37 3.4835 no . 1_554
C14 H41 3.0515 no . 2_565
C14 H42 3.5787 no . 2_565
C14 H43 3.1472 no . 2_565
C15 H5 2.9924 no . 2_655
C15 H7 3.4330 no . 2_655
C15 H14 3.4216 no . 2_665
C15 H16 3.1882 no . 1_655
C16 H33 3.5859 no . 2_466
C16 H34 3.0927 no . 2_566
C16 H44 3.1947 no . 2_566
C17 H39 3.5347 no . 1_655
C17 H41 3.2933 no . 2_566
C18 H39 3.1891 no . 1_655
C20 H32 3.5755 no . 2_456
C20 H46 3.4014 no . 2_556
C21 H39 3.5582 no . 2_456
C22 H29 3.1475 no . 2_456
C22 H39 3.1189 no . 2_456
C23 H12 3.5899 no . 1_455
C23 H29 3.0864 no . 2_456
C26 H34 3.0973 no . 2_566
C26 H39 3.5593 no . 1_655
C26 H40 3.5476 no . 1_655
C27 H13 3.4726 no . 2_566
C27 H14 2.9733 no . 2_566
C27 H19 3.4062 no . 1_556
C27 H20 3.4393 no . 1_556
C27 H41 3.1493 no . 2_566
C27 H44 3.5377 no . 2_566
C28 H24 3.2929 no . 1_455
C28 H25 3.4616 no . 1_455
C28 H30 3.5172 no . 2_456
C28 H34 2.9480 no . 1_455
C28 H46 3.2974 no . 1_455
C29 H12 3.2029 no . 1_455
C29 H18 2.9206 no . 2_565
C29 H19 3.5575 no . 2_565
C29 H20 3.3067 no . 2_565
C29 H24 3.5806 no . 2_566
C29 H37 3.3001 no . 2_566
C30 H13 3.3792 no . .
C30 H28 3.0807 no . 2_556
C30 H37 3.5349 no . 2_566
C30 H40 3.2062 no . 1_655
H1 C13 3.2584 no . 1_655
H1 H15 2.5588 no . 1_655
H1 H16 3.5958 no . 1_655
H1 H17 3.1962 no . 1_655
H1 H18 2.9163 no . 2_665
H1 H43 3.4321 no . 1_655
H2 C13 3.3910 no . 1_655
H2 H15 2.8369 no . 1_655
H2 H16 3.1020 no . 1_655
H3 Cl2 3.1450 no . 2_556
H3 H27 2.8773 no . 2_556
H3 H45 2.7304 no . .
H4 H45 3.5235 no . .
H5 C15 2.9924 no . 2_655
H5 H8 3.4351 no . 2_555
H5 H21 2.7775 no . 2_655
H5 H22 3.4370 no . 2_655
H5 H23 2.3964 no . 2_655
H5 H27 3.3699 no . 2_556
H5 H35 3.5942 no . 2_556
H6 Cl1 3.4288 no . 1_455
H6 Cl2 3.0972 no . 2_556
H6 C8 3.3989 no . 2_555
H6 H8 3.1957 no . 2_555
H6 H9 2.7406 no . 2_555
H6 H35 3.4724 no . 2_556
H7 C7 3.5430 no . 2_655
H7 C13 3.5819 no . 2_555
H7 C15 3.4330 no . 2_655
H7 H7 2.6449 no . 2_655
H7 H16 2.7350 no . 2_555
H7 H21 2.6212 no . 2_655
H7 H23 3.4119 no . 2_655
H8 O1 3.3995 no . 2_565
H8 C5 3.5978 no . 2_555
H8 H5 3.4351 no . 2_555
H8 H6 3.1957 no . 2_555
H8 H21 3.4761 no . 1_455
H8 H22 3.3811 no . 1_455
H8 H35 3.4657 no . 1_554
H9 Cl1 3.4316 no . 2_655
H9 C5 3.4352 no . 2_555
H9 C6 3.4778 no . 2_555
H9 C13 3.4701 no . 2_555
H9 H6 2.7406 no . 2_555
H9 H15 3.2628 no . 2_555
H9 H16 3.1724 no . 2_555
H10 O1 2.5986 no . 2_565
H10 H10 3.0562 no . 2_565
H10 H17 3.2800 no . 2_565
H11 O1 2.9454 no . 2_665
H11 C1 3.0499 no . 2_665
H11 C11 3.2082 no . 2_665
H11 C13 2.9796 no . 1_655
H11 H11 3.3303 no . 2_665
H11 H15 3.0025 no . 1_655
H11 H16 2.6731 no . 1_655
H11 H17 2.7635 no . 1_655
H12 C23 3.5899 no . 1_655
H12 C29 3.2029 no . 1_655
H12 H18 3.3449 no . 2_665
H12 H31 3.0517 no . 1_655
H12 H32 3.3344 no . 1_655
H12 H36 3.5759 no . 2_566
H12 H37 3.1743 no . 2_566
H12 H42 2.7069 no . 1_655
H12 H43 2.8344 no . 1_655
H12 H44 3.1256 no . .
H12 H45 3.1971 no . .
H13 C27 3.4726 no . 2_566
H13 C30 3.3792 no . .
H13 H19 3.0212 no . 2_565
H13 H36 3.5818 no . 2_566
H13 H37 2.6387 no . 2_566
H13 H41 3.4882 no . .
H13 H43 3.2254 no . .
H13 H44 3.0564 no . .
H13 H45 2.8314 no . .
H14 C14 3.4216 no . 2_665
H14 C15 3.4216 no . 2_665
H14 C27 2.9733 no . 2_566
H14 H18 2.5535 no . 2_665
H14 H19 3.4746 no . 2_565
H14 H22 2.5595 no . 2_665
H14 H35 3.2830 no . 2_566
H14 H36 2.6799 no . 2_566
H14 H37 2.5242 no . 2_566
H14 H42 3.0410 no . 1_655
H14 H43 3.3100 no . 1_655
H15 Cl1 2.9323 no . 1_455
H15 C2 3.2797 no . 1_455
H15 C3 3.1657 no . 1_455
H15 H1 2.5588 no . 1_455
H15 H2 2.8369 no . 1_455
H15 H9 3.2628 no . 2_555
H15 H11 3.0025 no . 1_455
H16 C6 3.5111 no . 2_555
H16 C7 2.9880 no . 2_555
H16 C8 3.5766 no . 2_555
H16 C11 3.5259 no . 1_455
H16 C15 3.1882 no . 1_455
H16 H1 3.5958 no . 1_455
H16 H2 3.1020 no . 1_455
H16 H7 2.7350 no . 2_555
H16 H9 3.1724 no . 2_555
H16 H11 2.6731 no . 1_455
H16 H21 2.3746 no . 1_455
H16 H22 3.1915 no . 1_455
H17 O1 2.8137 no . 2_565
H17 H1 3.1962 no . 1_455
H17 H10 3.2800 no . 2_565
H17 H11 2.7635 no . 1_455
H17 H21 3.4544 no . 1_455
H18 C2 3.4943 no . 2_665
H18 C12 3.2304 no . 2_665
H18 C29 2.9206 no . 2_565
H18 H1 2.9163 no . 2_665
H18 H12 3.3449 no . 2_665
H18 H14 2.5535 no . 2_665
H18 H36 3.4910 no . 1_654
H18 H41 2.8121 no . 2_565
H18 H42 2.9634 no . 2_565
H18 H43 2.5047 no . 2_565
H19 O1 2.7309 no . 2_565
H19 C27 3.4062 no . 1_554
H19 C29 3.5575 no . 2_565
H19 H13 3.0212 no . 2_565
H19 H14 3.4746 no . 2_565
H19 H35 2.9583 no . 1_554
H19 H37 2.9458 no . 1_554
H19 H41 3.0972 no . 2_565
H19 H43 3.1683 no . 2_565
H20 C27 3.4393 no . 1_554
H20 C29 3.3067 no . 2_565
H20 H24 3.5793 no . 1_554
H20 H35 2.8752 no . 1_554
H20 H36 3.4616 no . 1_654
H20 H37 3.1928 no . 1_554
H20 H41 2.7373 no . 2_565
H20 H42 3.3677 no . 2_565
H20 H43 3.3021 no . 2_565
H21 C7 3.4125 no . 2_655
H21 C13 3.2649 no . 1_655
H21 H5 2.7775 no . 2_655
H21 H7 2.6212 no . 2_655
H21 H8 3.4761 no . 1_655
H21 H16 2.3746 no . 1_655
H21 H17 3.4544 no . 1_655
H22 O1 2.8987 no . 2_665
H22 C1 3.3519 no . 2_665
H22 C12 3.4271 no . 2_665
H22 H5 3.4370 no . 2_655
H22 H8 3.3811 no . 1_655
H22 H14 2.5595 no . 2_665
H22 H16 3.1915 no . 1_655
H22 H35 3.3029 no . 1_654
H22 H36 3.2188 no . 1_654
H23 C5 3.3791 no . 2_655
H23 H5 2.3964 no . 2_655
H23 H7 3.4119 no . 2_655
H23 H27 3.4977 no . 1_654
H23 H35 3.3247 no . 1_654
H23 H36 3.1654 no . 1_654
H24 C28 3.2929 no . 1_655
H24 C29 3.5806 no . 2_566
H24 H20 3.5793 no . 1_556
H24 H38 2.7922 no . 1_655
H24 H39 2.9549 no . 1_655
H24 H41 2.6779 no . 2_566
H25 C28 3.4616 no . 1_655
H25 H30 3.2136 no . 2_556
H25 H39 2.6468 no . 1_655
H27 Cl1 3.0438 no . 2_556
H27 C4 3.5796 no . 2_556
H27 H3 2.8773 no . 2_556
H27 H5 3.3699 no . 2_556
H27 H23 3.4977 no . 1_456
H28 C30 3.0807 no . 2_556
H28 H30 3.2716 no . 2_556
H28 H31 3.4592 no . 2_456
H28 H39 3.3421 no . 2_456
H28 H40 3.2779 no . 2_456
H28 H44 3.5610 no . 2_556
H28 H45 2.8979 no . 2_556
H28 H46 2.4339 no . 2_556
H29 Cl1 3.3384 no . 2_556
H29 Cl2 3.4629 no . 1_455
H29 C22 3.1475 no . 2_456
H29 C23 3.0864 no . 2_456
H29 H30 3.4119 no . 2_456
H29 H31 3.0064 no . 2_456
H29 H32 2.6499 no . 2_456
H30 Cl2 3.5908 no . 2_556
H30 C28 3.5172 no . 2_456
H30 H25 3.2136 no . 2_556
H30 H28 3.2716 no . 2_556
H30 H29 3.4119 no . 2_456
H30 H30 2.9499 no . 2_556
H30 H39 2.7299 no . 2_456
H30 H46 3.3950 no . 2_556
H31 O2 3.1516 no . 2_466
H31 H12 3.0517 no . 1_455
H31 H28 3.4592 no . 2_456
H31 H29 3.0064 no . 2_456
H31 H44 3.2480 no . 1_455
H31 H46 3.5482 no . 1_455
H32 Cl1 3.5073 no . 1_455
H32 Cl2 3.0265 no . 2_556
H32 C20 3.5755 no . 2_456
H32 H12 3.3344 no . 1_455
H32 H29 2.6499 no . 2_456
H32 H39 3.5884 no . 2_456
H33 O2 2.6127 no . 2_466
H33 C16 3.5859 no . 2_466
H33 H33 2.9027 no . 2_466
H33 H38 3.0995 no . 2_466
H34 O2 3.0616 no . 2_566
H34 C16 3.0927 no . 2_566
H34 C26 3.0973 no . 2_566
H34 C28 2.9480 no . 1_655
H34 H34 3.2125 no . 2_566
H34 H38 2.9513 no . 1_655
H34 H39 2.7920 no . 1_655
H34 H40 2.6058 no . 1_655
H35 C14 3.3682 no . 1_556
H35 H5 3.5942 no . 2_556
H35 H6 3.4724 no . 2_556
H35 H8 3.4657 no . 1_556
H35 H14 3.2830 no . 2_566
H35 H19 2.9583 no . 1_556
H35 H20 2.8752 no . 1_556
H35 H22 3.3029 no . 1_456
H35 H23 3.3247 no . 1_456
H35 H41 3.3989 no . 2_566
H36 C12 3.4322 no . 2_566
H36 H12 3.5759 no . 2_566
H36 H13 3.5818 no . 2_566
H36 H14 2.6799 no . 2_566
H36 H18 3.4910 no . 1_456
H36 H20 3.4616 no . 1_456
H36 H22 3.2188 no . 1_456
H36 H23 3.1654 no . 1_456
H36 H42 2.9627 no . 2_466
H37 C12 2.9283 no . 2_566
H37 C14 3.4835 no . 1_556
H37 C29 3.3001 no . 2_566
H37 C30 3.5349 no . 2_566
H37 H12 3.1743 no . 2_566
H37 H13 2.6387 no . 2_566
H37 H14 2.5242 no . 2_566
H37 H19 2.9458 no . 1_556
H37 H20 3.1928 no . 1_556
H37 H41 2.4533 no . 2_566
H37 H43 3.4672 no . 2_566
H37 H44 2.7573 no . 2_566
H38 O2 3.4616 no . 2_466
H38 H24 2.7922 no . 1_455
H38 H33 3.0995 no . 2_466
H38 H34 2.9513 no . 1_455
H39 Cl2 3.1022 no . 1_455
H39 C17 3.5347 no . 1_455
H39 C18 3.1891 no . 1_455
H39 C21 3.5582 no . 2_456
H39 C22 3.1189 no . 2_456
H39 C26 3.5593 no . 1_455
H39 H24 2.9549 no . 1_455
H39 H25 2.6468 no . 1_455
H39 H28 3.3421 no . 2_456
H39 H30 2.7299 no . 2_456
H39 H32 3.5884 no . 2_456
H39 H34 2.7920 no . 1_455
H39 H46 3.0287 no . 1_455
H40 O2 2.9200 no . 2_466
H40 C26 3.5476 no . 1_455
H40 C30 3.2062 no . 1_455
H40 H28 3.2779 no . 2_456
H40 H34 2.6058 no . 1_455
H40 H44 2.8504 no . 1_455
H40 H46 2.6774 no . 1_455
H41 C14 3.0515 no . 2_565
H41 C17 3.2933 no . 2_566
H41 C27 3.1493 no . 2_566
H41 H13 3.4882 no . .
H41 H18 2.8121 no . 2_565
H41 H19 3.0972 no . 2_565
H41 H20 2.7373 no . 2_565
H41 H24 2.6779 no . 2_566
H41 H35 3.3989 no . 2_566
H41 H37 2.4533 no . 2_566
H42 O2 2.6543 no . 2_466
H42 C12 3.3197 no . 1_455
H42 C14 3.5787 no . 2_565
H42 H12 2.7069 no . 1_455
H42 H14 3.0410 no . 1_455
H42 H18 2.9634 no . 2_565
H42 H20 3.3677 no . 2_565
H42 H36 2.9627 no . 2_466
H43 C12 3.4509 no . 1_455
H43 C14 3.1472 no . 2_565
H43 H1 3.4321 no . 1_455
H43 H12 2.8344 no . 1_455
H43 H13 3.2254 no . .
H43 H14 3.3100 no . 1_455
H43 H18 2.5047 no . 2_565
H43 H19 3.1683 no . 2_565
H43 H20 3.3021 no . 2_565
H43 H37 3.4672 no . 2_566
H44 O2 2.7559 no . 2_566
H44 C12 3.4973 no . .
H44 C16 3.1947 no . 2_566
H44 C27 3.5377 no . 2_566
H44 H12 3.1256 no . .
H44 H13 3.0564 no . .
H44 H28 3.5610 no . 2_556
H44 H31 3.2480 no . 1_655
H44 H37 2.7573 no . 2_566
H44 H40 2.8504 no . 1_655
H45 Cl2 3.5096 no . 2_556
H45 C4 3.5501 no . .
H45 C12 3.4637 no . .
H45 H3 2.7304 no . .
H45 H4 3.5235 no . .
H45 H12 3.1971 no . .
H45 H13 2.8314 no . .
H45 H28 2.8979 no . 2_556
H46 C20 3.4014 no . 2_556
H46 C28 3.2974 no . 1_655
H46 H28 2.4339 no . 2_556
H46 H30 3.3950 no . 2_556
H46 H31 3.5482 no . 1_655
H46 H39 3.0287 no . 1_655
H46 H40 2.6774 no . 1_655

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZerHCl3
_database_code_depnum_ccdc_archive 'CCDC 2067497'
loop_
_audit_author_name
_audit_author_address
'Yasushi Kawai'
;Nagahama Institute of BioScience and Technology
Japan
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C15 H23 Cl O'
_chemical_formula_moiety         'C15 H23 Cl O'
_chemical_formula_weight         254.80
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.985(4)
_cell_length_b                   14.486(9)
_cell_length_c                   10.592(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.454(17)
_cell_angle_gamma                90.0000
_cell_volume                     1363.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11244
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552.00
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_T_max  0.964

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            10714
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2469
_reflns_number_gt                2159
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1071
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         2469
_refine_ls_number_parameters     246
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0697P)²+0.2065P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.94497(4) 0.15916(3) 0.21279(4) 0.02764(17) Uani 1.0 4 d . . .
O1 O 0.51856(12) 0.24024(7) 0.34284(9) 0.0193(3) Uani 1.0 4 d . . .
C1 C 0.52232(16) 0.26849(10) 0.21266(13) 0.0169(4) Uani 1.0 4 d . . .
C2 C 0.37238(16) 0.24259(10) 0.13217(13) 0.0179(4) Uani 1.0 4 d . . .
C3 C 0.28516(16) 0.29747(11) 0.05105(13) 0.0196(4) Uani 1.0 4 d . . .
C4 C 0.30411(18) 0.39748(11) 0.01732(14) 0.0211(4) Uani 1.0 4 d . . .
C5 C 0.32059(17) 0.46312(11) 0.13276(14) 0.0211(4) Uani 1.0 4 d . . .
C6 C 0.43077(15) 0.42852(10) 0.24386(14) 0.0181(4) Uani 1.0 4 d . . .
C7 C 0.56112(16) 0.37258(10) 0.20838(13) 0.0172(4) Uani 1.0 4 d . . .
C8 C 0.71339(16) 0.39295(11) 0.28880(14) 0.0197(4) Uani 1.0 4 d . . .
C9 C 0.84587(17) 0.33798(10) 0.24784(14) 0.0201(4) Uani 1.0 4 d . . .
C10 C 0.80023(16) 0.23650(10) 0.25468(14) 0.0197(4) Uani 1.0 4 d . . .
C11 C 0.65250(16) 0.21223(11) 0.17213(14) 0.0188(4) Uani 1.0 4 d . . .
C12 C 0.31985(18) 0.14590(11) 0.15364(16) 0.0209(4) Uani 1.0 4 d . . .
C13 C 0.40999(17) 0.44298(11) 0.36363(15) 0.0213(4) Uani 1.0 4 d . . .
C14 C 0.98734(19) 0.35860(13) 0.34257(17) 0.0270(4) Uani 1.0 4 d . . .
C15 C 0.87476(18) 0.36650(12) 0.11380(15) 0.0238(4) Uani 1.0 4 d . . .
H1 H 0.197(2) 0.2705(12) 0.0071(15) 0.015(4) Uiso 1.0 4 d . . .
H2 H 0.3884(19) 0.4041(12) -0.0296(15) 0.017(4) Uiso 1.0 4 d . . .
H3 H 0.216(3) 0.4161(13) -0.0419(17) 0.027(5) Uiso 1.0 4 d . . .
H4 H 0.223(3) 0.4754(13) 0.1596(17) 0.024(5) Uiso 1.0 4 d . . .
H5 H 0.354(2) 0.5227(14) 0.1081(16) 0.023(5) Uiso 1.0 4 d . . .
H6 H 0.5714(18) 0.3856(12) 0.1192(16) 0.014(4) Uiso 1.0 4 d . . .
H7 H 0.7123(19) 0.3786(13) 0.3810(17) 0.021(5) Uiso 1.0 4 d . . .
H8 H 0.735(2) 0.4571(14) 0.2827(17) 0.023(5) Uiso 1.0 4 d . . .
H9 H 0.795(2) 0.2208(13) 0.3414(17) 0.021(5) Uiso 1.0 4 d . . .
H10 H 0.655(2) 0.2236(13) 0.0845(18) 0.024(5) Uiso 1.0 4 d . . .
H11 H 0.635(3) 0.1475(14) 0.1821(18) 0.028(5) Uiso 1.0 4 d . . .
H12 H 0.237(3) 0.1290(13) 0.0909(18) 0.027(5) Uiso 1.0 4 d . . .
H13 H 0.287(3) 0.1400(13) 0.237(2) 0.030(5) Uiso 1.0 4 d . . .
H14 H 0.398(2) 0.1016(14) 0.1492(17) 0.024(5) Uiso 1.0 4 d . . .
H15 H 0.321(2) 0.4748(13) 0.3814(16) 0.021(5) Uiso 1.0 4 d . . .
H16 H 0.482(2) 0.4235(13) 0.4337(17) 0.026(5) Uiso 1.0 4 d . . .
H17 H 0.977(3) 0.3397(13) 0.427(2) 0.030(5) Uiso 1.0 4 d . . .
H18 H 1.004(3) 0.4258(16) 0.3450(19) 0.038(6) Uiso 1.0 4 d . . .
H19 H 1.074(3) 0.3282(13) 0.3234(18) 0.026(5) Uiso 1.0 4 d . . .
H20 H 0.958(3) 0.3318(13) 0.0904(18) 0.026(5) Uiso 1.0 4 d . . .
H21 H 0.790(3) 0.3577(13) 0.0486(18) 0.025(5) Uiso 1.0 4 d . . .
H22 H 0.898(2) 0.4328(14) 0.1102(17) 0.025(5) Uiso 1.0 4 d . . .
H23 H 0.448(3) 0.2665(15) 0.369(2) 0.034(6) Uiso 1.0 4 d . . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 C10 1.8201(17) yes . .
O1 C1 1.4434(18) yes . .
C1 C2 1.531(2) yes . .
C1 C7 1.550(3) yes . .
C1 C11 1.538(3) yes . .
C2 C3 1.337(2) yes . .
C2 C12 1.506(3) yes . .
C3 C4 1.508(3) yes . .
C4 C5 1.539(3) yes . .
C5 C6 1.508(2) yes . .
C6 C7 1.516(3) yes . .
C6 C13 1.326(3) yes . .
C7 C8 1.530(2) yes . .
C8 C9 1.546(3) yes . .
C9 C10 1.531(3) yes . .
C9 C14 1.529(3) yes . .
C9 C15 1.537(3) yes . .
C10 C11 1.519(2) yes . .
O1 H23 0.82(3) no . .
C3 H1 0.944(17) no . .
C4 H2 0.970(18) no . .
C4 H3 0.972(18) no . .
C5 H4 0.98(2) no . .
C5 H5 0.96(2) no . .
C7 H6 0.981(17) no . .
C8 H7 1.000(18) no . .
C8 H8 0.95(2) no . .
C10 H9 0.954(18) no . .
C11 H10 0.947(19) no . .
C11 H11 0.96(2) no . .
C12 H12 0.955(19) no . .
C12 H13 0.97(3) no . .
C12 H14 0.955(19) no . .
C13 H15 0.962(19) no . .
C13 H16 0.951(18) no . .
C14 H17 0.95(3) no . .
C14 H18 0.98(3) no . .
C14 H19 0.95(2) no . .
C15 H20 0.96(2) no . .
C15 H21 0.960(19) no . .
C15 H22 0.98(2) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 C1 C2 108.67(12) yes . . .
O1 C1 C7 109.92(11) yes . . .
O1 C1 C11 104.01(11) yes . . .
C2 C1 C7 113.91(12) yes . . .
C2 C1 C11 110.96(12) yes . . .
C7 C1 C11 108.90(13) yes . . .
C1 C2 C3 126.65(14) yes . . .
C1 C2 C12 114.42(12) yes . . .
C3 C2 C12 118.89(13) yes . . .
C2 C3 C4 130.38(14) yes . . .
C3 C4 C5 113.98(13) yes . . .
C4 C5 C6 112.97(13) yes . . .
C5 C6 C7 115.26(13) yes . . .
C5 C6 C13 121.71(14) yes . . .
C7 C6 C13 122.97(13) yes . . .
C1 C7 C6 109.11(13) yes . . .
C1 C7 C8 110.97(12) yes . . .
C6 C7 C8 114.77(13) yes . . .
C7 C8 C9 113.99(13) yes . . .
C8 C9 C10 104.99(13) yes . . .
C8 C9 C14 108.38(13) yes . . .
C8 C9 C15 111.24(13) yes . . .
C10 C9 C14 111.06(13) yes . . .
C10 C9 C15 112.62(13) yes . . .
C14 C9 C15 108.47(14) yes . . .
Cl1 C10 C9 111.94(11) yes . . .
Cl1 C10 C11 108.20(11) yes . . .
C9 C10 C11 114.36(12) yes . . .
C1 C11 C10 110.65(13) yes . . .
C1 O1 H23 108.5(15) no . . .
C2 C3 H1 116.3(10) no . . .
C4 C3 H1 113.3(10) no . . .
C3 C4 H2 109.9(11) no . . .
C3 C4 H3 108.1(12) no . . .
C5 C4 H2 110.8(10) no . . .
C5 C4 H3 108.4(12) no . . .
H2 C4 H3 105.3(15) no . . .
C4 C5 H4 111.0(11) no . . .
C4 C5 H5 109.6(11) no . . .
C6 C5 H4 110.3(10) no . . .
C6 C5 H5 108.3(10) no . . .
H4 C5 H5 104.1(16) no . . .
C1 C7 H6 105.5(10) no . . .
C6 C7 H6 108.8(10) no . . .
C8 C7 H6 107.2(9) no . . .
C7 C8 H7 111.5(10) no . . .
C7 C8 H8 108.9(11) no . . .
C9 C8 H7 106.6(11) no . . .
C9 C8 H8 108.1(12) no . . .
H7 C8 H8 107.5(15) no . . .
Cl1 C10 H9 103.1(11) no . . .
C9 C10 H9 109.0(11) no . . .
C11 C10 H9 109.6(11) no . . .
C1 C11 H10 108.2(11) no . . .
C1 C11 H11 109.9(13) no . . .
C10 C11 H10 112.1(11) no . . .
C10 C11 H11 108.0(11) no . . .
H10 C11 H11 107.9(16) no . . .
C2 C12 H12 111.3(12) no . . .
C2 C12 H13 111.2(12) no . . .
C2 C12 H14 111.7(12) no . . .
H12 C12 H13 107.5(17) no . . .
H12 C12 H14 107.2(16) no . . .
H13 C12 H14 107.7(16) no . . .
C6 C13 H15 120.0(10) no . . .
C6 C13 H16 121.7(12) no . . .
H15 C13 H16 118.3(16) no . . .
C9 C14 H17 111.7(12) no . . .
C9 C14 H18 108.6(11) no . . .
C9 C14 H19 113.7(12) no . . .
H17 C14 H18 107.2(17) no . . .
H17 C14 H19 105.6(17) no . . .
H18 C14 H19 109.8(17) no . . .
C9 C15 H20 109.9(12) no . . .
C9 C15 H21 113.8(13) no . . .
C9 C15 H22 111.3(11) no . . .
H20 C15 H21 108.0(17) no . . .
H20 C15 H22 108.8(16) no . . .
H21 C15 H22 104.7(15) no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 130.91(14) no . . . .
O1 C1 C2 C12 -46.65(15) no . . . .
O1 C1 C7 C6 -68.59(13) no . . . .
O1 C1 C7 C8 58.83(15) no . . . .
O1 C1 C11 C10 -61.85(14) no . . . .
C2 C1 C7 C6 53.63(15) no . . . .
C2 C1 C7 C8 -178.95(11) no . . . .
C7 C1 C2 C3 8.0(2) no . . . .
C7 C1 C2 C12 -169.56(11) no . . . .
C2 C1 C11 C10 -178.53(11) no . . . .
C11 C1 C2 C3 -115.32(15) no . . . .
C11 C1 C2 C12 67.12(15) no . . . .
C7 C1 C11 C10 55.32(14) no . . . .
C11 C1 C7 C6 178.07(10) no . . . .
C11 C1 C7 C8 -54.51(14) no . . . .
C1 C2 C3 C4 -1.5(3) no . . . .
C12 C2 C3 C4 175.93(13) no . . . .
C2 C3 C4 C5 -56.4(3) no . . . .
C3 C4 C5 C6 46.52(17) no . . . .
C4 C5 C6 C7 32.02(17) no . . . .
C4 C5 C6 C13 -145.08(13) no . . . .
C5 C6 C7 C1 -95.49(14) no . . . .
C5 C6 C7 C8 139.26(12) no . . . .
C13 C6 C7 C1 81.56(16) no . . . .
C13 C6 C7 C8 -43.7(2) no . . . .
C1 C7 C8 C9 57.96(16) no . . . .
C6 C7 C8 C9 -177.78(11) no . . . .
C7 C8 C9 C10 -56.44(15) no . . . .
C7 C8 C9 C14 -175.19(11) no . . . .
C7 C8 C9 C15 65.65(16) no . . . .
C8 C9 C10 Cl1 -178.74(9) no . . . .
C8 C9 C10 C11 57.76(15) no . . . .
C14 C9 C10 Cl1 -61.81(16) no . . . .
C14 C9 C10 C11 174.69(12) no . . . .
C15 C9 C10 Cl1 60.07(14) no . . . .
C15 C9 C10 C11 -63.43(16) no . . . .
Cl1 C10 C11 C1 174.12(9) no . . . .
C9 C10 C11 C1 -60.39(16) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 C14 3.198(3) no . .
Cl1 C15 3.213(3) no . .
O1 C3 3.568(2) no . .
O1 C6 2.986(3) no . .
O1 C8 2.929(3) no . .
O1 C9 3.541(3) no . .
O1 C10 2.824(3) no . .
O1 C12 2.832(2) no . .
O1 C13 3.113(3) no . .
C1 C4 3.228(3) no . .
C1 C5 3.391(3) no . .
C1 C9 3.047(3) no . .
C1 C13 3.231(3) no . .
C2 C5 3.228(3) no . .
C2 C6 2.957(3) no . .
C3 C6 2.950(3) no . .
C3 C7 2.982(3) no . .
C3 C11 3.580(3) no . .
C4 C7 2.861(3) no . .
C7 C10 2.904(3) no . .
C7 C15 3.128(3) no . .
C8 C11 2.912(3) no . .
C8 C13 3.036(3) no . .
C11 C12 3.118(3) no . .
C11 C15 3.119(3) no . .
Cl1 C12 3.521(3) no . 1_655
O1 C2 3.516(3) no . 4_555
O1 C3 3.304(3) no . 4_555
O1 C4 3.486(3) no . 4_555
O1 C11 3.585(3) no . 4_555
C2 O1 3.516(3) no . 4_554
C3 O1 3.304(3) no . 4_554
C4 O1 3.486(3) no . 4_554
C11 O1 3.585(3) no . 4_554
C12 Cl1 3.521(3) no . 1_455
C12 C13 3.533(3) no . 4_554
C13 C12 3.533(3) no . 4_555
C13 C13 3.509(3) no . 3_666
Cl1 H10 2.906(17) no . .
Cl1 H11 2.77(2) no . .
Cl1 H17 3.45(2) no . .
Cl1 H19 2.885(19) no . .
Cl1 H20 2.827(19) no . .
Cl1 H21 3.539(18) no . .
O1 H6 3.256(17) no . .
O1 H7 2.646(18) no . .
O1 H9 2.502(18) no . .
O1 H10 3.17(2) no . .
O1 H11 2.51(2) no . .
O1 H13 2.646(19) no . .
O1 H14 2.961(18) no . .
O1 H16 2.859(19) no . .
C1 H1 3.380(16) no . .
C1 H2 3.314(16) no . .
C1 H7 2.782(17) no . .
C1 H8 3.354(19) no . .
C1 H9 2.712(17) no . .
C1 H12 3.370(19) no . .
C1 H13 2.85(2) no . .
C1 H14 2.708(19) no . .
C1 H16 3.303(19) no . .
C1 H21 3.42(2) no . .
C2 H2 2.916(17) no . .
C2 H3 3.305(19) no . .
C2 H6 2.753(17) no . .
C2 H10 2.679(19) no . .
C2 H11 2.71(2) no . .
C2 H23 2.52(2) no . .
C3 H4 2.910(19) no . .
C3 H5 3.36(2) no . .
C3 H6 2.866(16) no . .
C3 H10 3.463(18) no . .
C3 H12 2.526(19) no . .
C3 H13 3.01(2) no . .
C3 H14 3.138(19) no . .
C3 H23 3.50(2) no . .
C4 H6 2.490(15) no . .
C5 H1 3.218(17) no . .
C5 H6 2.541(17) no . .
C5 H15 2.637(18) no . .
C5 H16 3.350(18) no . .
C6 H2 2.887(16) no . .
C6 H3 3.346(18) no . .
C6 H7 2.820(17) no . .
C6 H8 2.735(19) no . .
C6 H23 2.69(3) no . .
C7 H2 2.796(16) no . .
C7 H4 3.353(19) no . .
C7 H5 2.956(19) no . .
C7 H9 3.219(18) no . .
C7 H10 2.724(19) no . .
C7 H11 3.35(2) no . .
C7 H15 3.369(19) no . .
C7 H16 2.69(2) no . .
C7 H21 2.86(3) no . .
C7 H22 3.454(19) no . .
C7 H23 2.60(3) no . .
C8 H9 2.636(18) no . .
C8 H10 3.261(19) no . .
C8 H16 2.80(2) no . .
C8 H17 2.704(19) no . .
C8 H18 2.63(2) no . .
C8 H19 3.34(2) no . .
C8 H20 3.37(2) no . .
C8 H21 2.78(2) no . .
C8 H22 2.755(19) no . .
C8 H23 3.22(3) no . .
C9 H6 2.725(15) no . .
C9 H10 2.791(18) no . .
C9 H11 3.36(2) no . .
C10 H6 3.175(16) no . .
C10 H7 2.638(19) no . .
C10 H8 3.27(2) no . .
C10 H17 2.688(19) no . .
C10 H18 3.36(3) no . .
C10 H19 2.80(2) no . .
C10 H20 2.77(2) no . .
C10 H21 2.792(19) no . .
C10 H22 3.41(2) no . .
C10 H23 3.57(3) no . .
C11 H6 2.651(17) no . .
C11 H7 3.262(18) no . .
C11 H14 2.777(19) no . .
C11 H20 3.46(2) no . .
C11 H21 2.85(2) no . .
C11 H23 3.07(3) no . .
C12 H1 2.527(16) no . .
C12 H10 3.398(19) no . .
C12 H11 2.80(2) no . .
C12 H23 2.97(2) no . .
C13 H4 2.577(17) no . .
C13 H5 2.918(18) no . .
C13 H6 3.256(18) no . .
C13 H7 2.852(18) no . .
C13 H8 3.168(19) no . .
C13 H23 2.58(3) no . .
C14 H7 2.579(18) no . .
C14 H8 2.675(19) no . .
C14 H9 2.640(18) no . .
C14 H20 2.674(19) no . .
C14 H21 3.350(19) no . .
C14 H22 2.698(18) no . .
C15 H6 2.749(16) no . .
C15 H7 3.374(19) no . .
C15 H8 2.676(19) no . .
C15 H9 3.360(19) no . .
C15 H10 2.843(18) no . .
C15 H17 3.33(2) no . .
C15 H18 2.69(2) no . .
C15 H19 2.699(19) no . .
H1 H2 2.66(3) no . .
H1 H3 2.18(3) no . .
H1 H4 3.37(3) no . .
H1 H12 2.24(3) no . .
H1 H13 3.10(3) no . .
H1 H14 3.27(3) no . .
H2 H4 2.86(3) no . .
H2 H5 2.30(3) no . .
H2 H6 2.12(3) no . .
H3 H4 2.29(3) no . .
H3 H5 2.42(3) no . .
H3 H6 3.42(3) no . .
H4 H6 3.47(3) no . .
H4 H15 2.38(3) no . .
H4 H16 3.52(3) no . .
H5 H6 2.78(3) no . .
H5 H15 3.03(3) no . .
H6 H7 2.88(3) no . .
H6 H8 2.34(3) no . .
H6 H10 2.51(3) no . .
H6 H11 3.54(3) no . .
H6 H16 3.58(3) no . .
H6 H21 2.24(3) no . .
H6 H22 3.03(3) no . .
H6 H23 3.47(3) no . .
H7 H9 2.46(3) no . .
H7 H16 2.32(3) no . .
H7 H17 2.42(3) no . .
H7 H18 2.79(3) no . .
H7 H19 3.47(3) no . .
H7 H23 2.86(3) no . .
H8 H9 3.51(3) no . .
H8 H16 3.01(3) no . .
H8 H17 2.99(3) no . .
H8 H18 2.45(3) no . .
H8 H19 3.55(3) no . .
H8 H20 3.56(3) no . .
H8 H21 2.97(3) no . .
H8 H22 2.53(3) no . .
H9 H10 2.82(3) no . .
H9 H11 2.31(3) no . .
H9 H17 2.45(3) no . .
H9 H18 3.51(3) no . .
H9 H19 2.98(3) no . .
H9 H20 3.60(3) no . .
H9 H23 3.24(3) no . .
H10 H14 3.07(3) no . .
H10 H20 3.13(3) no . .
H10 H21 2.35(3) no . .
H11 H12 3.57(3) no . .
H11 H13 3.26(3) no . .
H11 H14 2.21(3) no . .
H11 H23 3.26(3) no . .
H13 H23 2.61(3) no . .
H14 H23 3.32(3) no . .
H15 H23 3.24(3) no . .
H16 H23 2.38(3) no . .
H17 H20 3.55(3) no . .
H17 H22 3.59(3) no . .
H18 H20 3.00(3) no . .
H18 H21 3.57(3) no . .
H18 H22 2.53(3) no . .
H19 H20 2.54(3) no . .
H19 H22 2.98(3) no . .
Cl1 H3 3.466(18) no . 4_655
Cl1 H4 3.434(19) no . 2_645
Cl1 H12 3.12(3) no . 1_655
Cl1 H13 3.06(2) no . 1_655
Cl1 H17 3.08(3) no . 4_554
Cl1 H18 3.48(3) no . 2_745
O1 H1 3.590(19) no . 4_555
O1 H2 2.833(18) no . 4_555
O1 H5 3.37(2) no . 2_645
O1 H6 3.421(17) no . 4_555
O1 H10 2.723(18) no . 4_555
O1 H21 3.337(19) no . 4_555
C2 H16 3.43(2) no . 4_554
C2 H23 2.97(3) no . 4_554
C3 H13 3.45(2) no . 4_554
C3 H17 3.506(19) no . 4_454
C3 H19 3.372(19) no . 4_454
C3 H20 3.07(2) no . 1_455
C3 H23 2.75(3) no . 4_554
C4 H13 3.00(2) no . 4_554
C4 H20 3.45(2) no . 1_455
C4 H22 3.232(19) no . 3_665
C4 H23 3.22(3) no . 4_554
C5 H2 3.545(18) no . 3_665
C5 H11 3.30(2) no . 2_655
C5 H21 3.294(18) no . 3_665
C5 H22 3.357(18) no . 3_665
C6 H11 3.34(2) no . 2_655
C6 H14 3.071(19) no . 2_655
C8 H13 3.588(19) no . 2_655
C8 H14 3.28(2) no . 2_655
C10 H21 3.41(2) no . 4_555
C11 H7 3.466(19) no . 4_554
C11 H15 3.498(19) no . 2_645
C11 H16 3.386(18) no . 4_554
C11 H23 3.47(2) no . 4_554
C12 H2 3.398(16) no . 4_555
C12 H3 3.60(2) no . 4_555
C12 H8 2.88(2) no . 2_645
C12 H15 3.375(18) no . 4_554
C12 H16 3.09(2) no . 4_554
C13 H11 3.02(2) no . 2_655
C13 H12 3.22(2) no . 4_555
C13 H14 2.890(19) no . 2_655
C13 H14 3.111(18) no . 4_555
C13 H15 3.552(17) no . 3_666
C13 H16 2.947(18) no . 3_666
C13 H19 3.41(2) no . 1_455
C14 H1 3.019(16) no . 4_655
C14 H4 3.51(2) no . 1_655
C14 H12 3.200(19) no . 4_655
C14 H15 3.414(18) no . 1_655
C15 H1 3.541(18) no . 1_655
C15 H3 3.314(19) no . 3_665
C15 H4 3.476(19) no . 1_655
C15 H5 3.302(17) no . 3_665
C15 H9 3.135(18) no . 4_554
H1 O1 3.590(19) no . 4_554
H1 C14 3.019(16) no . 4_454
H1 C15 3.541(18) no . 1_455
H1 H13 3.35(3) no . 4_554
H1 H17 2.59(3) no . 4_454
H1 H19 2.53(3) no . 4_454
H1 H20 2.60(3) no . 1_455
H1 H23 2.92(3) no . 4_554
H2 O1 2.833(18) no . 4_554
H2 C5 3.545(18) no . 3_665
H2 C12 3.398(16) no . 4_554
H2 H2 3.43(3) no . 3_665
H2 H5 2.78(3) no . 3_665
H2 H6 3.23(3) no . 3_665
H2 H8 3.40(3) no . 3_665
H2 H13 2.59(3) no . 4_554
H2 H14 3.42(3) no . 4_554
H2 H22 3.51(3) no . 3_665
H2 H23 2.78(3) no . 4_554
H3 Cl1 3.466(18) no . 4_454
H3 C12 3.60(2) no . 4_554
H3 C15 3.314(19) no . 3_665
H3 H8 3.23(3) no . 3_665
H3 H13 2.65(3) no . 4_554
H3 H20 3.13(3) no . 1_455
H3 H21 3.28(3) no . 3_665
H3 H22 3.49(3) no . 1_455
H3 H22 2.48(3) no . 3_665
H3 H23 3.58(3) no . 4_554
H4 Cl1 3.434(19) no . 2_655
H4 C14 3.51(2) no . 1_455
H4 C15 3.476(19) no . 1_455
H4 H9 3.56(3) no . 2_655
H4 H11 3.17(3) no . 2_655
H4 H18 3.06(3) no . 1_455
H4 H19 3.17(3) no . 1_455
H4 H20 3.17(3) no . 1_455
H4 H21 3.26(3) no . 3_665
H4 H22 2.96(3) no . 1_455
H4 H22 3.19(3) no . 3_665
H5 O1 3.37(2) no . 2_655
H5 C15 3.302(17) no . 3_665
H5 H2 2.78(3) no . 3_665
H5 H6 2.91(3) no . 3_665
H5 H9 3.24(3) no . 2_655
H5 H11 2.85(3) no . 2_655
H5 H14 3.35(3) no . 2_655
H5 H21 2.61(3) no . 3_665
H5 H22 3.06(3) no . 3_665
H6 O1 3.421(17) no . 4_554
H6 H2 3.23(3) no . 3_665
H6 H5 2.91(3) no . 3_665
H6 H23 3.50(3) no . 4_554
H7 C11 3.466(19) no . 4_555
H7 H10 2.72(3) no . 4_555
H7 H11 3.38(3) no . 4_555
H7 H14 3.38(3) no . 2_655
H7 H15 3.34(3) no . 3_666
H8 C12 2.88(2) no . 2_655
H8 H2 3.40(3) no . 3_665
H8 H3 3.23(3) no . 3_665
H8 H12 2.82(3) no . 2_655
H8 H13 2.66(3) no . 2_655
H8 H14 2.56(3) no . 2_655
H9 C15 3.135(18) no . 4_555
H9 H4 3.56(3) no . 2_645
H9 H5 3.24(3) no . 2_645
H9 H10 3.13(3) no . 4_555
H9 H20 2.92(3) no . 4_555
H9 H21 2.48(3) no . 4_555
H10 O1 2.723(18) no . 4_554
H10 H7 2.72(3) no . 4_554
H10 H9 3.13(3) no . 4_554
H10 H16 2.97(3) no . 4_554
H10 H23 2.73(3) no . 4_554
H11 C5 3.30(2) no . 2_645
H11 C6 3.34(2) no . 2_645
H11 C13 3.02(2) no . 2_645
H11 H4 3.17(3) no . 2_645
H11 H5 2.85(3) no . 2_645
H11 H7 3.38(3) no . 4_554
H11 H15 2.63(3) no . 2_645
H11 H16 3.57(3) no . 2_645
H11 H16 2.97(3) no . 4_554
H12 Cl1 3.12(3) no . 1_455
H12 C13 3.22(2) no . 4_554
H12 C14 3.200(19) no . 4_454
H12 H8 2.82(3) no . 2_645
H12 H15 2.87(3) no . 4_554
H12 H16 3.04(3) no . 4_554
H12 H17 2.74(3) no . 4_454
H12 H18 3.19(3) no . 4_454
H12 H19 3.05(3) no . 4_454
H12 H23 3.57(3) no . 4_554
H13 Cl1 3.06(2) no . 1_455
H13 C3 3.45(2) no . 4_555
H13 C4 3.00(2) no . 4_555
H13 C8 3.588(19) no . 2_645
H13 H1 3.35(3) no . 4_555
H13 H2 2.59(3) no . 4_555
H13 H3 2.65(3) no . 4_555
H13 H8 2.66(3) no . 2_645
H13 H19 3.53(3) no . 1_455
H14 C6 3.071(19) no . 2_645
H14 C8 3.28(2) no . 2_645
H14 C13 2.890(19) no . 2_645
H14 C13 3.111(18) no . 4_554
H14 H2 3.42(3) no . 4_555
H14 H5 3.35(3) no . 2_645
H14 H7 3.38(3) no . 2_645
H14 H8 2.56(3) no . 2_645
H14 H15 3.18(3) no . 2_645
H14 H15 3.03(3) no . 4_554
H14 H16 2.98(3) no . 2_645
H14 H16 2.53(3) no . 4_554
H15 C11 3.498(19) no . 2_655
H15 C12 3.375(18) no . 4_555
H15 C13 3.552(17) no . 3_666
H15 C14 3.414(18) no . 1_455
H15 H7 3.34(3) no . 3_666
H15 H11 2.63(3) no . 2_655
H15 H12 2.87(3) no . 4_555
H15 H14 3.18(3) no . 2_655
H15 H14 3.03(3) no . 4_555
H15 H16 2.85(3) no . 3_666
H15 H18 2.91(3) no . 1_455
H15 H19 3.07(3) no . 1_455
H16 C2 3.43(2) no . 4_555
H16 C11 3.386(18) no . 4_555
H16 C12 3.09(2) no . 4_555
H16 C13 2.947(18) no . 3_666
H16 H10 2.97(3) no . 4_555
H16 H11 3.57(3) no . 2_655
H16 H11 2.97(3) no . 4_555
H16 H12 3.04(3) no . 4_555
H16 H14 2.98(3) no . 2_655
H16 H14 2.53(3) no . 4_555
H16 H15 2.85(3) no . 3_666
H16 H16 2.62(3) no . 3_666
H17 Cl1 3.08(3) no . 4_555
H17 C3 3.506(19) no . 4_655
H17 H1 2.59(3) no . 4_655
H17 H12 2.74(3) no . 4_655
H17 H20 3.05(3) no . 4_555
H18 Cl1 3.48(3) no . 2_755
H18 H4 3.06(3) no . 1_655
H18 H12 3.19(3) no . 4_655
H18 H15 2.91(3) no . 1_655
H19 C3 3.372(19) no . 4_655
H19 C13 3.41(2) no . 1_655
H19 H1 2.53(3) no . 4_655
H19 H4 3.17(3) no . 1_655
H19 H12 3.05(3) no . 4_655
H19 H13 3.53(3) no . 1_655
H19 H15 3.07(3) no . 1_655
H19 H23 3.44(3) no . 1_655
H20 C3 3.07(2) no . 1_655
H20 C4 3.45(2) no . 1_655
H20 H1 2.60(3) no . 1_655
H20 H3 3.13(3) no . 1_655
H20 H4 3.17(3) no . 1_655
H20 H9 2.92(3) no . 4_554
H20 H17 3.05(3) no . 4_554
H21 O1 3.337(19) no . 4_554
H21 C5 3.294(18) no . 3_665
H21 C10 3.41(2) no . 4_554
H21 H3 3.28(3) no . 3_665
H21 H4 3.26(3) no . 3_665
H21 H5 2.61(3) no . 3_665
H21 H9 2.48(3) no . 4_554
H22 C4 3.232(19) no . 3_665
H22 C5 3.357(18) no . 3_665
H22 H2 3.51(3) no . 3_665
H22 H3 3.49(3) no . 1_655
H22 H3 2.48(3) no . 3_665
H22 H4 2.96(3) no . 1_655
H22 H4 3.19(3) no . 3_665
H22 H5 3.06(3) no . 3_665
H23 C2 2.97(3) no . 4_555
H23 C3 2.75(3) no . 4_555
H23 C4 3.22(3) no . 4_555
H23 C11 3.47(2) no . 4_555
H23 H1 2.92(3) no . 4_555
H23 H2 2.78(3) no . 4_555
H23 H3 3.58(3) no . 4_555
H23 H6 3.50(3) no . 4_555
H23 H10 2.73(3) no . 4_555
H23 H12 3.57(3) no . 4_555
H23 H19 3.44(3) no . 1_455

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZerSMe_S1
_database_code_depnum_ccdc_archive 'CCDC 2067498'
loop_
_audit_author_name
_audit_author_address
'Yasushi Kawai'
;Nagahama Institute of BioScience and Technology
Japan
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C16 H26 O S'
_chemical_formula_moiety         'C16 H26 O S'
_chemical_formula_weight         266.44
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.525(4)
_cell_length_b                   9.518(4)
_cell_length_c                   14.178(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.810(15)
_cell_angle_gamma                90.0000
_cell_volume                     1537.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9678
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.46
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584.00
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_T_max  0.988

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            12048
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2782
_reflns_number_gt                1996
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1193
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         2782
_refine_ls_number_parameters     267
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0409P)²+0.6738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
S1 S 0.17580(6) 0.52081(7) 0.11511(5) 0.0276(2) Uani 1.0 4 d . . .
O1 O 0.46030(15) 0.11188(19) 0.16496(13) 0.0297(5) Uani 1.0 4 d . . .
C1 C 0.3566(3) 0.1425(3) 0.14480(17) 0.0249(6) Uani 1.0 4 d . . .
C2 C 0.3073(3) 0.2795(3) 0.17809(18) 0.0243(6) Uani 1.0 4 d . . .
C3 C 0.2603(3) 0.3683(3) 0.08761(18) 0.0247(6) Uani 1.0 4 d . . .
C4 C 0.3562(3) 0.4201(3) 0.03270(19) 0.0252(6) Uani 1.0 4 d . . .
C5 C 0.3175(3) 0.4196(3) -0.07675(19) 0.0247(6) Uani 1.0 4 d . . .
C6 C 0.3326(3) 0.2765(3) -0.11935(17) 0.0240(6) Uani 1.0 4 d . . .
C7 C 0.2428(3) 0.1878(3) -0.14019(18) 0.0249(6) Uani 1.0 4 d . . .
C8 C 0.2495(3) 0.0350(3) -0.16646(18) 0.0252(6) Uani 1.0 4 d . . .
C9 C 0.2300(3) -0.0649(3) -0.08220(18) 0.0253(6) Uani 1.0 4 d . . .
C10 C 0.3069(3) -0.0086(3) 0.00508(18) 0.0248(6) Uani 1.0 4 d . . .
C11 C 0.2727(3) 0.0565(3) 0.07865(19) 0.0249(6) Uani 1.0 4 d . . .
C12 C 0.3981(3) 0.3583(3) 0.2488(2) 0.0300(7) Uani 1.0 4 d . . .
C13 C 0.4574(3) 0.2421(4) -0.1294(3) 0.0303(7) Uani 1.0 4 d . . .
C14 C 0.1009(3) -0.0688(4) -0.0712(3) 0.0293(7) Uani 1.0 4 d . . .
C15 C 0.2697(3) -0.2139(3) -0.1040(2) 0.0284(7) Uani 1.0 4 d . . .
C16 C 0.0407(3) 0.4397(4) 0.1356(3) 0.0330(7) Uani 1.0 4 d . . .
H1 H 0.238(2) 0.254(3) 0.2115(18) 0.023(7) Uiso 1.0 4 d . . .
H2 H 0.207(3) 0.307(3) 0.0462(19) 0.026(7) Uiso 1.0 4 d . . .
H3 H 0.384(2) 0.517(3) 0.0527(18) 0.021(7) Uiso 1.0 4 d . . .
H4 H 0.425(3) 0.362(3) 0.0482(18) 0.026(7) Uiso 1.0 4 d . . .
H5 H 0.234(3) 0.452(3) -0.0927(18) 0.023(7) Uiso 1.0 4 d . . .
H6 H 0.363(2) 0.490(3) -0.1052(17) 0.014(6) Uiso 1.0 4 d . . .
H7 H 0.167(3) 0.220(3) -0.1315(17) 0.019(7) Uiso 1.0 4 d . . .
H8 H 0.326(3) 0.014(3) -0.1846(17) 0.019(7) Uiso 1.0 4 d . . .
H9 H 0.192(3) 0.010(3) -0.221(2) 0.035(8) Uiso 1.0 4 d . . .
H10 H 0.391(3) -0.011(3) 0.0012(18) 0.027(7) Uiso 1.0 4 d . . .
H11 H 0.195(2) 0.065(3) 0.0839(17) 0.017(7) Uiso 1.0 4 d . . .
H12 H 0.414(3) 0.298(3) 0.310(3) 0.037(8) Uiso 1.0 4 d . . .
H13 H 0.365(3) 0.452(4) 0.266(3) 0.047(9) Uiso 1.0 4 d . . .
H14 H 0.467(3) 0.373(3) 0.224(2) 0.038(9) Uiso 1.0 4 d . . .
H15 H 0.485(3) 0.311(3) -0.174(2) 0.037(8) Uiso 1.0 4 d . . .
H16 H 0.466(3) 0.150(4) -0.152(2) 0.033(8) Uiso 1.0 4 d . . .
H17 H 0.510(3) 0.257(4) -0.068(3) 0.044(9) Uiso 1.0 4 d . . .
H18 H 0.089(3) -0.123(3) -0.017(2) 0.028(8) Uiso 1.0 4 d . . .
H19 H 0.070(3) 0.025(4) -0.0619(19) 0.032(8) Uiso 1.0 4 d . . .
H20 H 0.060(3) -0.108(3) -0.129(3) 0.036(8) Uiso 1.0 4 d . . .
H21 H 0.256(3) -0.276(3) -0.0515(19) 0.026(7) Uiso 1.0 4 d . . .
H22 H 0.224(3) -0.251(3) -0.161(3) 0.037(8) Uiso 1.0 4 d . . .
H23 H 0.352(3) -0.215(3) -0.1117(17) 0.020(7) Uiso 1.0 4 d . . .
H24 H 0.055(3) 0.372(3) 0.185(2) 0.032(8) Uiso 1.0 4 d . . .
H25 H -0.008(3) 0.514(3) 0.153(2) 0.034(8) Uiso 1.0 4 d . . .
H26 H 0.001(3) 0.397(3) 0.073(3) 0.040(9) Uiso 1.0 4 d . . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C3 1.824(3) yes . .
S1 C16 1.801(4) yes . .
O1 C1 1.220(4) yes . .
C1 C2 1.526(4) yes . .
C1 C11 1.486(4) yes . .
C2 C3 1.562(4) yes . .
C2 C12 1.530(4) yes . .
C3 C4 1.527(4) yes . .
C4 C5 1.547(4) yes . .
C5 C6 1.511(4) yes . .
C6 C7 1.333(4) yes . .
C6 C13 1.504(4) yes . .
C7 C8 1.506(4) yes . .
C8 C9 1.570(4) yes . .
C9 C10 1.506(4) yes . .
C9 C14 1.520(4) yes . .
C9 C15 1.536(4) yes . .
C10 C11 1.324(4) yes . .
C2 H1 1.02(3) no . .
C3 H2 0.98(3) no . .
C4 H3 1.01(3) no . .
C4 H4 0.97(3) no . .
C5 H5 1.01(3) no . .
C5 H6 0.98(3) no . .
C7 H7 0.96(3) no . .
C8 H8 0.97(3) no . .
C8 H9 0.97(3) no . .
C10 H10 0.98(3) no . .
C11 H11 0.91(3) no . .
C12 H12 1.04(3) no . .
C12 H13 1.02(4) no . .
C12 H14 0.92(4) no . .
C13 H15 1.00(3) no . .
C13 H16 0.95(3) no . .
C13 H17 1.00(3) no . .
C14 H18 0.96(3) no . .
C14 H19 0.98(3) no . .
C14 H20 0.96(3) no . .
C15 H21 0.98(3) no . .
C15 H22 0.96(3) no . .
C15 H23 0.98(3) no . .
C16 H24 0.95(3) no . .
C16 H25 0.96(3) no . .
C16 H26 1.02(3) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C3 S1 C16 101.34(14) yes . . .
O1 C1 C2 122.0(3) yes . . .
O1 C1 C11 122.4(3) yes . . .
C2 C1 C11 115.4(3) yes . . .
C1 C2 C3 107.9(2) yes . . .
C1 C2 C12 111.8(3) yes . . .
C3 C2 C12 112.9(3) yes . . .
S1 C3 C2 112.61(19) yes . . .
S1 C3 C4 107.68(19) yes . . .
C2 C3 C4 114.0(3) yes . . .
C3 C4 C5 113.0(2) yes . . .
C4 C5 C6 111.8(2) yes . . .
C5 C6 C7 121.8(3) yes . . .
C5 C6 C13 113.8(3) yes . . .
C7 C6 C13 124.3(3) yes . . .
C6 C7 C8 126.8(3) yes . . .
C7 C8 C9 112.2(3) yes . . .
C8 C9 C10 105.9(2) yes . . .
C8 C9 C14 110.5(3) yes . . .
C8 C9 C15 108.9(3) yes . . .
C10 C9 C14 112.8(3) yes . . .
C10 C9 C15 109.7(2) yes . . .
C14 C9 C15 108.9(3) yes . . .
C9 C10 C11 127.2(3) yes . . .
C1 C11 C10 120.8(3) yes . . .
C1 C2 H1 107.0(14) no . . .
C3 C2 H1 108.3(14) no . . .
C12 C2 H1 108.7(14) no . . .
S1 C3 H2 107.0(15) no . . .
C2 C3 H2 106.3(16) no . . .
C4 C3 H2 109.0(17) no . . .
C3 C4 H3 111.9(15) no . . .
C3 C4 H4 109.3(17) no . . .
C5 C4 H3 108.4(14) no . . .
C5 C4 H4 109.1(16) no . . .
H3 C4 H4 105(2) no . . .
C4 C5 H5 110.1(15) no . . .
C4 C5 H6 108.7(13) no . . .
C6 C5 H5 110.4(14) no . . .
C6 C5 H6 110.6(15) no . . .
H5 C5 H6 105(2) no . . .
C6 C7 H7 117.7(15) no . . .
C8 C7 H7 115.2(15) no . . .
C7 C8 H8 110.4(14) no . . .
C7 C8 H9 112.1(17) no . . .
C9 C8 H8 108.4(14) no . . .
C9 C8 H9 107.3(18) no . . .
H8 C8 H9 106(3) no . . .
C9 C10 H10 114.0(15) no . . .
C11 C10 H10 118.3(15) no . . .
C1 C11 H11 116.8(15) no . . .
C10 C11 H11 121.3(15) no . . .
C2 C12 H12 107.4(15) no . . .
C2 C12 H13 110.2(16) no . . .
C2 C12 H14 111.4(18) no . . .
H12 C12 H13 108(3) no . . .
H12 C12 H14 110(3) no . . .
H13 C12 H14 110(3) no . . .
C6 C13 H15 108.8(16) no . . .
C6 C13 H16 112.4(17) no . . .
C6 C13 H17 110.6(19) no . . .
H15 C13 H16 110(3) no . . .
H15 C13 H17 105(3) no . . .
H16 C13 H17 110(3) no . . .
C9 C14 H18 111.3(16) no . . .
C9 C14 H19 111.6(16) no . . .
C9 C14 H20 106.3(19) no . . .
H18 C14 H19 106(3) no . . .
H18 C14 H20 112(3) no . . .
H19 C14 H20 110(3) no . . .
C9 C15 H21 108.4(16) no . . .
C9 C15 H22 111.5(17) no . . .
C9 C15 H23 111.2(15) no . . .
H21 C15 H22 106(3) no . . .
H21 C15 H23 111(2) no . . .
H22 C15 H23 109(3) no . . .
S1 C16 H24 110.6(17) no . . .
S1 C16 H25 106.1(18) no . . .
S1 C16 H26 108.8(18) no . . .
H24 C16 H25 111(3) no . . .
H24 C16 H26 112(3) no . . .
H25 C16 H26 109(3) no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C16 S1 C3 C2 -74.61(18) no . . . .
C16 S1 C3 C4 158.90(15) no . . . .
O1 C1 C2 C3 116.7(3) no . . . .
O1 C1 C2 C12 -8.0(4) no . . . .
O1 C1 C11 C10 -34.2(4) no . . . .
C2 C1 C11 C10 139.9(3) no . . . .
C11 C1 C2 C3 -57.5(3) no . . . .
C11 C1 C2 C12 177.8(2) no . . . .
C1 C2 C3 S1 169.91(18) no . . . .
C1 C2 C3 C4 -67.0(3) no . . . .
C12 C2 C3 S1 -66.0(3) no . . . .
C12 C2 C3 C4 57.1(3) no . . . .
S1 C3 C4 C5 -91.1(2) no . . . .
C2 C3 C4 C5 143.2(2) no . . . .
C3 C4 C5 C6 -83.6(3) no . . . .
C4 C5 C6 C7 99.0(3) no . . . .
C4 C5 C6 C13 -77.3(3) no . . . .
C5 C6 C7 C8 -168.6(2) no . . . .
C13 C6 C7 C8 7.2(4) no . . . .
C6 C7 C8 C9 104.5(3) no . . . .
C7 C8 C9 C10 -47.3(3) no . . . .
C7 C8 C9 C14 75.2(3) no . . . .
C7 C8 C9 C15 -165.23(19) no . . . .
C8 C9 C10 C11 108.6(3) no . . . .
C14 C9 C10 C11 -12.3(4) no . . . .
C15 C9 C10 C11 -133.9(3) no . . . .
C9 C10 C11 C1 -161.7(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C5 3.515(4) no . .
S1 C12 3.325(3) no . .
O1 C3 3.420(4) no . .
O1 C4 3.588(4) no . .
O1 C10 2.890(3) no . .
O1 C12 2.773(4) no . .
C1 C4 3.083(4) no . .
C2 C16 3.400(4) no . .
C3 C6 3.288(4) no . .
C3 C11 2.974(4) no . .
C4 C7 3.409(4) no . .
C4 C12 3.084(5) no . .
C4 C13 3.214(5) no . .
C6 C9 3.525(4) no . .
C6 C10 3.274(4) no . .
C7 C10 2.795(4) no . .
C7 C11 3.313(4) no . .
C7 C14 3.176(5) no . .
C8 C11 3.450(4) no . .
C8 C13 3.085(4) no . .
C11 C14 2.928(4) no . .
O1 C13 3.557(4) no . 3_655
O1 C15 3.493(4) no . 3_655
O1 C16 3.270(4) no . 2_545
C5 C15 3.544(4) no . 1_565
C13 O1 3.557(4) no . 3_655
C14 C14 3.556(5) no . 3_555
C15 O1 3.493(4) no . 3_655
C15 C5 3.544(4) no . 1_545
C16 O1 3.270(4) no . 2_555
S1 H1 2.92(3) no . .
S1 H3 2.68(3) no . .
S1 H4 3.51(3) no . .
S1 H5 3.19(3) no . .
S1 H13 2.89(3) no . .
O1 H1 3.06(3) no . .
O1 H4 2.89(3) no . .
O1 H10 2.62(3) no . .
O1 H11 3.13(3) no . .
O1 H12 2.83(3) no . .
O1 H14 2.62(3) no . .
C1 H2 2.58(3) no . .
C1 H4 2.68(3) no . .
C1 H10 2.59(3) no . .
C1 H12 2.77(3) no . .
C1 H13 3.41(4) no . .
C1 H14 2.69(3) no . .
C2 H3 3.09(3) no . .
C2 H4 2.57(3) no . .
C2 H11 2.66(3) no . .
C2 H24 3.05(3) no . .
C3 H5 2.65(3) no . .
C3 H6 3.35(3) no . .
C3 H7 3.43(3) no . .
C3 H11 2.98(3) no . .
C3 H12 3.44(3) no . .
C3 H13 2.75(3) no . .
C3 H14 2.83(3) no . .
C3 H24 2.91(3) no . .
C3 H26 2.98(3) no . .
C4 H1 3.44(3) no . .
C4 H7 3.50(3) no . .
C4 H13 3.31(3) no . .
C4 H14 2.85(3) no . .
C4 H17 2.89(4) no . .
C5 H2 2.55(3) no . .
C5 H7 2.61(3) no . .
C5 H15 2.74(3) no . .
C5 H16 3.35(3) no . .
C5 H17 2.70(3) no . .
C6 H2 2.96(3) no . .
C6 H3 3.34(3) no . .
C6 H4 2.58(3) no . .
C6 H8 2.66(3) no . .
C6 H9 3.23(3) no . .
C6 H10 3.24(3) no . .
C7 H2 2.96(3) no . .
C7 H4 3.55(3) no . .
C7 H5 2.61(3) no . .
C7 H6 3.20(3) no . .
C7 H10 3.08(3) no . .
C7 H11 3.51(3) no . .
C7 H15 3.13(3) no . .
C7 H16 2.62(3) no . .
C7 H17 3.17(3) no . .
C7 H19 2.87(3) no . .
C7 H20 3.54(3) no . .
C8 H10 2.70(3) no . .
C8 H16 2.70(3) no . .
C8 H18 3.38(3) no . .
C8 H19 2.72(3) no . .
C8 H20 2.69(3) no . .
C8 H21 3.38(3) no . .
C8 H22 2.74(3) no . .
C8 H23 2.72(3) no . .
C9 H7 2.87(3) no . .
C9 H11 2.74(3) no . .
C10 H2 3.30(3) no . .
C10 H7 3.18(3) no . .
C10 H8 2.74(3) no . .
C10 H9 3.28(3) no . .
C10 H16 3.44(3) no . .
C10 H18 2.71(3) no . .
C10 H19 2.76(3) no . .
C10 H20 3.31(3) no . .
C10 H21 2.71(3) no . .
C10 H22 3.33(3) no . .
C10 H23 2.68(3) no . .
C11 H1 2.73(3) no . .
C11 H2 2.53(3) no . .
C11 H4 3.45(3) no . .
C11 H7 3.42(3) no . .
C11 H18 2.89(3) no . .
C11 H19 2.84(3) no . .
C12 H2 3.38(3) no . .
C12 H3 3.15(3) no . .
C12 H4 2.91(3) no . .
C13 H4 2.84(3) no . .
C13 H5 3.36(3) no . .
C13 H6 2.64(3) no . .
C13 H7 3.35(3) no . .
C13 H8 2.70(3) no . .
C13 H10 3.21(3) no . .
C14 H7 3.01(3) no . .
C14 H8 3.34(3) no . .
C14 H9 2.62(3) no . .
C14 H10 3.38(3) no . .
C14 H11 2.63(3) no . .
C14 H21 2.65(3) no . .
C14 H22 2.68(3) no . .
C14 H23 3.34(3) no . .
C15 H8 2.58(3) no . .
C15 H9 2.77(3) no . .
C15 H10 2.69(3) no . .
C15 H18 2.72(3) no . .
C15 H19 3.35(3) no . .
C15 H20 2.59(3) no . .
C16 H1 2.95(3) no . .
C16 H2 2.76(3) no . .
H1 H2 2.37(4) no . .
H1 H4 3.55(4) no . .
H1 H11 2.54(4) no . .
H1 H12 2.32(4) no . .
H1 H13 2.44(4) no . .
H1 H14 2.85(4) no . .
H1 H24 2.36(4) no . .
H1 H26 3.39(4) no . .
H2 H3 2.85(4) no . .
H2 H4 2.57(4) no . .
H2 H5 2.46(4) no . .
H2 H6 3.48(4) no . .
H2 H7 2.62(4) no . .
H2 H11 2.38(4) no . .
H2 H19 3.36(4) no . .
H2 H24 2.89(4) no . .
H2 H26 2.61(4) no . .
H3 H5 2.56(4) no . .
H3 H6 2.23(4) no . .
H3 H13 3.13(4) no . .
H3 H14 2.83(4) no . .
H3 H17 3.46(4) no . .
H4 H5 2.87(4) no . .
H4 H6 2.50(4) no . .
H4 H13 3.38(4) no . .
H4 H14 2.47(4) no . .
H4 H15 3.36(4) no . .
H4 H16 3.57(4) no . .
H4 H17 2.27(5) no . .
H5 H7 2.37(4) no . .
H5 H15 3.54(4) no . .
H6 H7 3.41(4) no . .
H6 H15 2.50(4) no . .
H6 H16 3.54(4) no . .
H6 H17 2.79(4) no . .
H7 H8 2.86(4) no . .
H7 H9 2.41(4) no . .
H7 H11 3.36(4) no . .
H7 H16 3.56(4) no . .
H7 H19 2.45(4) no . .
H7 H20 3.36(4) no . .
H8 H10 2.64(4) no . .
H8 H15 3.36(4) no . .
H8 H16 2.06(4) no . .
H8 H17 3.40(4) no . .
H8 H20 3.47(4) no . .
H8 H21 3.51(4) no . .
H8 H22 2.82(4) no . .
H8 H23 2.41(4) no . .
H9 H16 3.43(4) no . .
H9 H18 3.53(5) no . .
H9 H19 2.83(5) no . .
H9 H20 2.42(5) no . .
H9 H22 2.64(4) no . .
H9 H23 3.09(4) no . .
H10 H11 2.79(4) no . .
H10 H16 2.89(4) no . .
H10 H17 3.13(4) no . .
H10 H21 3.00(4) no . .
H10 H22 3.58(4) no . .
H10 H23 2.51(4) no . .
H11 H18 2.49(4) no . .
H11 H19 2.36(4) no . .
H11 H20 3.58(4) no . .
H18 H21 2.52(4) no . .
H18 H22 3.01(5) no . .
H19 H21 3.57(4) no . .
H19 H22 3.57(5) no . .
H20 H21 2.84(4) no . .
H20 H22 2.42(4) no . .
H20 H23 3.49(4) no . .
S1 H1 3.35(3) no . 2_555
S1 H12 3.08(3) no . 2_555
S1 H21 3.29(3) no . 1_565
S1 H26 3.20(3) no . 3_565
O1 H8 2.72(3) no . 3_655
O1 H10 3.26(3) no . 3_655
O1 H16 2.65(3) no . 3_655
O1 H23 2.59(3) no . 3_655
O1 H24 3.15(3) no . 2_545
O1 H25 2.71(3) no . 2_545
C1 H13 3.52(4) no . 2_545
C1 H16 3.45(3) no . 3_655
C1 H23 3.53(3) no . 3_655
C1 H24 3.57(3) no . 2_545
C1 H25 3.34(3) no . 2_545
C4 H3 3.45(3) no . 3_665
C4 H4 3.59(3) no . 3_665
C4 H6 3.35(3) no . 3_665
C4 H15 3.58(3) no . 3_665
C4 H17 3.44(3) no . 3_665
C4 H21 3.27(3) no . 1_565
C5 H3 3.46(3) no . 3_665
C5 H4 3.60(3) no . 3_665
C5 H9 2.98(3) no . 2_554
C5 H21 3.02(3) no . 1_565
C5 H22 3.47(3) no . 1_565
C5 H23 3.54(3) no . 1_565
C6 H9 3.16(3) no . 2_554
C6 H22 3.10(3) no . 2_554
C7 H14 3.50(3) no . 4_454
C7 H22 2.96(4) no . 2_554
C8 H5 3.54(3) no . 2_544
C8 H6 3.33(3) no . 2_544
C8 H14 3.50(3) no . 4_454
C8 H22 3.23(3) no . 2_554
C10 H10 3.51(3) no . 3_655
C10 H16 3.37(3) no . 3_655
C10 H17 3.20(3) no . 3_655
C11 H13 3.07(4) no . 2_545
C12 H7 3.38(3) no . 4_555
C12 H9 3.57(3) no . 4_555
C12 H11 3.38(3) no . 2_555
C12 H19 3.28(3) no . 4_555
C12 H20 3.34(3) no . 4_555
C13 H3 3.03(3) no . 3_665
C13 H9 3.58(3) no . 2_554
C13 H10 3.20(3) no . 3_655
C13 H22 3.36(3) no . 2_554
C13 H24 3.21(3) no . 4_554
C14 H11 3.39(3) no . 3_555
C14 H13 3.47(3) no . 4_454
C14 H14 3.59(3) no . 4_454
C14 H18 3.24(3) no . 3_555
C14 H19 2.96(3) no . 3_555
C14 H26 3.33(3) no . 3_555
C15 H3 3.51(3) no . 1_545
C15 H5 3.22(3) no . 1_545
C15 H6 3.02(3) no . 1_545
C15 H17 3.26(3) no . 3_655
C16 H5 3.29(3) no . 3_565
C16 H12 3.52(3) no . 2_555
C16 H16 3.37(3) no . 4_455
C16 H20 3.36(3) no . 3_555
C16 H26 3.32(3) no . 3_565
H1 S1 3.35(3) no . 2_545
H1 H13 3.14(4) no . 2_545
H1 H15 3.60(4) no . 4_455
H3 C4 3.45(3) no . 3_665
H3 C5 3.46(3) no . 3_665
H3 C13 3.03(3) no . 3_665
H3 C15 3.51(3) no . 1_565
H3 H3 3.28(4) no . 3_665
H3 H4 3.03(4) no . 3_665
H3 H6 2.90(4) no . 3_665
H3 H15 2.67(4) no . 3_665
H3 H17 2.46(4) no . 3_665
H3 H21 2.75(4) no . 1_565
H3 H23 3.43(4) no . 1_565
H4 C4 3.59(3) no . 3_665
H4 C5 3.60(3) no . 3_665
H4 H3 3.03(4) no . 3_665
H4 H4 3.54(4) no . 3_665
H4 H6 2.83(4) no . 3_665
H4 H23 2.93(4) no . 3_655
H5 C8 3.54(3) no . 2_554
H5 C15 3.22(3) no . 1_565
H5 C16 3.29(3) no . 3_565
H5 H8 3.18(4) no . 2_554
H5 H9 2.95(4) no . 2_554
H5 H21 2.66(4) no . 1_565
H5 H22 2.99(4) no . 1_565
H5 H23 3.48(4) no . 1_565
H5 H25 2.63(4) no . 3_565
H5 H26 3.11(4) no . 3_565
H6 C4 3.35(3) no . 3_665
H6 C8 3.33(3) no . 2_554
H6 C15 3.02(3) no . 1_565
H6 H3 2.90(4) no . 3_665
H6 H4 2.83(4) no . 3_665
H6 H8 3.42(4) no . 2_554
H6 H9 2.46(4) no . 2_554
H6 H14 3.07(4) no . 3_665
H6 H17 3.58(4) no . 3_665
H6 H21 2.71(4) no . 1_565
H6 H22 2.98(4) no . 1_565
H6 H23 2.81(4) no . 1_565
H7 C12 3.38(3) no . 4_454
H7 H12 2.91(4) no . 4_454
H7 H14 2.97(4) no . 4_454
H7 H22 3.39(4) no . 2_554
H7 H25 3.11(4) no . 3_565
H8 O1 2.72(3) no . 3_655
H8 H5 3.18(4) no . 2_544
H8 H6 3.42(4) no . 2_544
H8 H22 3.12(4) no . 2_554
H8 H25 3.22(4) no . 4_554
H9 C5 2.98(3) no . 2_544
H9 C6 3.16(3) no . 2_544
H9 C12 3.57(3) no . 4_454
H9 C13 3.58(3) no . 2_544
H9 H5 2.95(4) no . 2_544
H9 H6 2.46(4) no . 2_544
H9 H14 2.82(4) no . 4_454
H9 H15 3.01(4) no . 2_544
H9 H22 3.07(5) no . 2_554
H9 H23 3.51(4) no . 2_554
H10 O1 3.26(3) no . 3_655
H10 C10 3.51(3) no . 3_655
H10 C13 3.20(3) no . 3_655
H10 H10 2.54(4) no . 3_655
H10 H16 2.82(4) no . 3_655
H10 H17 2.71(4) no . 3_655
H11 C12 3.38(3) no . 2_545
H11 C14 3.39(3) no . 3_555
H11 H12 3.29(4) no . 2_545
H11 H13 2.57(4) no . 2_545
H11 H18 3.31(4) no . 3_555
H11 H19 3.15(4) no . 3_555
H11 H20 3.14(4) no . 3_555
H12 S1 3.08(3) no . 2_545
H12 C16 3.52(3) no . 2_545
H12 H7 2.91(4) no . 4_555
H12 H11 3.29(4) no . 2_555
H12 H18 3.02(5) no . 2_555
H12 H19 2.89(4) no . 4_555
H12 H20 3.44(4) no . 4_555
H12 H25 2.93(4) no . 2_545
H13 C1 3.52(4) no . 2_555
H13 C11 3.07(4) no . 2_555
H13 C14 3.47(3) no . 4_555
H13 H1 3.14(4) no . 2_555
H13 H11 2.57(4) no . 2_555
H13 H15 3.24(5) no . 3_665
H13 H18 3.58(4) no . 2_555
H13 H19 3.14(4) no . 4_555
H13 H20 2.91(4) no . 4_555
H14 C7 3.50(3) no . 4_555
H14 C8 3.50(3) no . 4_555
H14 C14 3.59(3) no . 4_555
H14 H6 3.07(4) no . 3_665
H14 H7 2.97(4) no . 4_555
H14 H9 2.82(4) no . 4_555
H14 H15 3.17(5) no . 3_665
H14 H19 3.23(4) no . 4_555
H14 H20 3.13(4) no . 4_555
H14 H23 3.19(4) no . 3_655
H15 C4 3.58(3) no . 3_665
H15 H1 3.60(4) no . 4_554
H15 H3 2.67(4) no . 3_665
H15 H9 3.01(4) no . 2_554
H15 H13 3.24(5) no . 3_665
H15 H14 3.17(5) no . 3_665
H15 H20 2.86(5) no . 2_554
H15 H22 3.14(4) no . 2_554
H15 H24 2.86(5) no . 4_554
H16 O1 2.65(3) no . 3_655
H16 C1 3.45(3) no . 3_655
H16 C10 3.37(3) no . 3_655
H16 C16 3.37(3) no . 4_554
H16 H10 2.82(4) no . 3_655
H16 H22 3.31(4) no . 2_554
H16 H24 2.68(5) no . 4_554
H16 H25 3.23(4) no . 4_554
H17 C4 3.44(3) no . 3_665
H17 C10 3.20(3) no . 3_655
H17 C15 3.26(3) no . 3_655
H17 H3 2.46(4) no . 3_665
H17 H6 3.58(4) no . 3_665
H17 H10 2.71(4) no . 3_655
H17 H21 2.96(4) no . 3_655
H17 H23 2.81(4) no . 3_655
H18 C14 3.24(3) no . 3_555
H18 H11 3.31(4) no . 3_555
H18 H12 3.02(5) no . 2_545
H18 H13 3.58(4) no . 2_545
H18 H18 3.19(4) no . 3_555
H18 H19 2.47(4) no . 3_555
H18 H24 3.58(4) no . 3_555
H18 H26 2.87(4) no . 3_555
H19 C12 3.28(3) no . 4_454
H19 C14 2.96(3) no . 3_555
H19 H11 3.15(4) no . 3_555
H19 H12 2.89(4) no . 4_454
H19 H13 3.14(4) no . 4_454
H19 H14 3.23(4) no . 4_454
H19 H18 2.47(4) no . 3_555
H19 H19 2.61(4) no . 3_555
H19 H20 3.39(5) no . 3_555
H20 C12 3.34(3) no . 4_454
H20 C16 3.36(3) no . 3_555
H20 H11 3.14(4) no . 3_555
H20 H12 3.44(4) no . 4_454
H20 H13 2.91(4) no . 4_454
H20 H14 3.13(4) no . 4_454
H20 H15 2.86(5) no . 2_544
H20 H19 3.39(5) no . 3_555
H20 H24 2.89(4) no . 3_555
H20 H26 2.97(4) no . 3_555
H21 S1 3.29(3) no . 1_545
H21 C4 3.27(3) no . 1_545
H21 C5 3.02(3) no . 1_545
H21 H3 2.75(4) no . 1_545
H21 H5 2.66(4) no . 1_545
H21 H6 2.71(4) no . 1_545
H21 H17 2.96(4) no . 3_655
H21 H26 3.14(4) no . 3_555
H22 C5 3.47(3) no . 1_545
H22 C6 3.10(3) no . 2_544
H22 C7 2.96(4) no . 2_544
H22 C8 3.23(3) no . 2_544
H22 C13 3.36(3) no . 2_544
H22 H5 2.99(4) no . 1_545
H22 H6 2.98(4) no . 1_545
H22 H7 3.39(4) no . 2_544
H22 H8 3.12(4) no . 2_544
H22 H9 3.07(5) no . 2_544
H22 H15 3.14(4) no . 2_544
H22 H16 3.31(4) no . 2_544
H22 H24 3.38(4) no . 3_555
H22 H25 3.55(4) no . 3_555
H22 H26 3.34(5) no . 3_555
H23 O1 2.59(3) no . 3_655
H23 C1 3.53(3) no . 3_655
H23 C5 3.54(3) no . 1_545
H23 H3 3.43(4) no . 1_545
H23 H4 2.93(4) no . 3_655
H23 H5 3.48(4) no . 1_545
H23 H6 2.81(4) no . 1_545
H23 H9 3.51(4) no . 2_544
H23 H14 3.19(4) no . 3_655
H23 H17 2.81(4) no . 3_655
H24 O1 3.15(3) no . 2_555
H24 C1 3.57(3) no . 2_555
H24 C13 3.21(3) no . 4_455
H24 H15 2.86(5) no . 4_455
H24 H16 2.68(5) no . 4_455
H24 H18 3.58(4) no . 3_555
H24 H20 2.89(4) no . 3_555
H24 H22 3.38(4) no . 3_555
H25 O1 2.71(3) no . 2_555
H25 C1 3.34(3) no . 2_555
H25 H5 2.63(4) no . 3_565
H25 H7 3.11(4) no . 3_565
H25 H8 3.22(4) no . 4_455
H25 H12 2.93(4) no . 2_555
H25 H16 3.23(4) no . 4_455
H25 H22 3.55(4) no . 3_555
H25 H26 3.34(5) no . 3_565
H26 S1 3.20(3) no . 3_565
H26 C14 3.33(3) no . 3_555
H26 C16 3.32(3) no . 3_565
H26 H5 3.11(4) no . 3_565
H26 H18 2.87(4) no . 3_555
H26 H20 2.97(4) no . 3_555
H26 H21 3.14(4) no . 3_555
H26 H22 3.34(5) no . 3_555
H26 H25 3.34(5) no . 3_565
H26 H26 2.86(5) no . 3_565

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZerSMe_S2
_database_code_depnum_ccdc_archive 'CCDC 2067499'
loop_
_audit_author_name
_audit_author_address
'Yasushi KAWAI'
;Nagahama Institute of BioScience and Technology
Japan
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C16 H26 O S'
_chemical_formula_moiety         'C16 H26 O S'
_chemical_formula_weight         266.44
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   5.686(3)
_cell_length_b                   26.359(13)
_cell_length_c                   10.269(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.343(17)
_cell_angle_gamma                90.0000
_cell_volume                     1536.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11791
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      28.79
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584.00
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.032
_exptl_absorpt_correction_T_max  0.976

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            11689
_diffrn_reflns_av_R_equivalents  0.1662
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2782
_reflns_number_gt                2082
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0903
_refine_ls_wR_factor_ref         0.1694
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         2781
_refine_ls_number_parameters     267
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0000P)²+1.1520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
S1 S 0.99575(13) 0.01760(3) 0.68612(8) 0.0232(3) Uani 1.0 4 d . . .
O1 O 0.2864(4) 0.13271(9) 0.7305(3) 0.0263(6) Uani 1.0 4 d . . .
C1 C 0.4955(6) 0.13085(12) 0.7126(3) 0.0202(7) Uani 1.0 4 d . . .
C2 C 0.6067(6) 0.08390(12) 0.6567(4) 0.0201(7) Uani 1.0 4 d . . .
C3 C 0.8097(6) 0.06592(12) 0.7536(3) 0.0195(7) Uani 1.0 4 d . . .
C4 C 0.7283(6) 0.05074(13) 0.8864(4) 0.0236(8) Uani 1.0 4 d . . .
C5 C 0.9084(7) 0.06421(14) 0.9993(4) 0.0252(8) Uani 1.0 4 d . . .
C6 C 0.8602(6) 0.11620(13) 1.0526(3) 0.0224(8) Uani 1.0 4 d . . .
C7 C 0.9735(6) 0.15739(13) 1.0155(4) 0.0237(8) Uani 1.0 4 d . . .
C8 C 0.9072(7) 0.21140(14) 1.0388(4) 0.0251(8) Uani 1.0 4 d . . .
C9 C 0.7980(6) 0.23865(12) 0.9138(4) 0.0230(8) Uani 1.0 4 d . . .
C10 C 0.6237(6) 0.20195(12) 0.8501(4) 0.0209(7) Uani 1.0 4 d . . .
C11 C 0.6566(6) 0.17332(12) 0.7467(4) 0.0201(7) Uani 1.0 4 d . . .
C12 C 0.6896(7) 0.09603(14) 0.5222(4) 0.0253(8) Uani 1.0 4 d . . .
C13 C 0.6612(8) 0.11734(16) 1.1414(5) 0.0352(9) Uani 1.0 4 d . . .
C14 C 0.9914(6) 0.25292(14) 0.8251(4) 0.0252(8) Uani 1.0 4 d . . .
C15 C 0.6691(7) 0.28649(14) 0.9544(5) 0.0299(9) Uani 1.0 4 d . . .
C16 C 0.7922(7) -0.03422(15) 0.6583(5) 0.0306(9) Uani 1.0 4 d . . .
H1 H 0.484(6) 0.0589(13) 0.651(4) 0.012(8) Uiso 1.0 4 d . . .
H2 H 0.925(6) 0.0942(12) 0.761(3) 0.011(8) Uiso 1.0 4 d . . .
H3 H 0.581(7) 0.0674(14) 0.908(4) 0.028(10) Uiso 1.0 4 d . . .
H4 H 0.693(7) 0.0135(16) 0.881(4) 0.030(10) Uiso 1.0 4 d . . .
H5 H 1.063(7) 0.0626(13) 0.970(4) 0.020(9) Uiso 1.0 4 d . . .
H6 H 0.899(6) 0.0404(15) 1.067(4) 0.023(9) Uiso 1.0 4 d . . .
H7 H 1.089(6) 0.1531(14) 0.956(4) 0.026(10) Uiso 1.0 4 d . . .
H8 H 0.798(7) 0.2129(14) 1.107(4) 0.023(10) Uiso 1.0 4 d . . .
H9 H 1.046(7) 0.2321(16) 1.068(5) 0.038(12) Uiso 1.0 4 d . . .
H10 H 0.478(7) 0.1964(16) 0.897(4) 0.040(12) Uiso 1.0 4 d . . .
H11 H 0.790(7) 0.1749(15) 0.704(4) 0.031(11) Uiso 1.0 4 d . . .
H12 H 0.733(7) 0.0649(15) 0.473(4) 0.029(10) Uiso 1.0 4 d . . .
H13 H 0.835(7) 0.1198(15) 0.529(4) 0.030(10) Uiso 1.0 4 d . . .
H14 H 0.578(8) 0.1110(18) 0.466(5) 0.047(13) Uiso 1.0 4 d . . .
H15 H 0.503(11) 0.107(3) 1.101(6) 0.083(19) Uiso 1.0 4 d . . .
H16 H 0.681(9) 0.091(2) 1.206(6) 0.068(16) Uiso 1.0 4 d . . .
H17 H 0.637(8) 0.150(2) 1.179(5) 0.058(14) Uiso 1.0 4 d . . .
H18 H 0.926(6) 0.2675(13) 0.743(4) 0.016(9) Uiso 1.0 4 d . . .
H19 H 1.085(7) 0.2220(17) 0.799(5) 0.042(12) Uiso 1.0 4 d . . .
H20 H 1.102(6) 0.2776(14) 0.869(4) 0.026(10) Uiso 1.0 4 d . . .
H21 H 0.612(8) 0.3031(18) 0.879(5) 0.049(13) Uiso 1.0 4 d . . .
H22 H 0.539(8) 0.2770(16) 1.008(5) 0.037(11) Uiso 1.0 4 d . . .
H23 H 0.778(8) 0.3085(16) 1.008(4) 0.040(12) Uiso 1.0 4 d . . .
H24 H 0.868(9) -0.061(2) 0.612(6) 0.067(16) Uiso 1.0 4 d . . .
H25 H 0.746(9) -0.046(2) 0.742(6) 0.068(17) Uiso 1.0 4 d . . .
H26 H 0.653(8) -0.0240(17) 0.617(5) 0.044(13) Uiso 1.0 4 d . . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C3 1.818(4) yes . .
S1 C16 1.802(4) yes . .
O1 C1 1.215(4) yes . .
C1 C2 1.518(5) yes . .
C1 C11 1.476(5) yes . .
C2 C3 1.553(5) yes . .
C2 C12 1.519(5) yes . .
C3 C4 1.519(5) yes . .
C4 C5 1.544(5) yes . .
C5 C6 1.507(5) yes . .
C6 C7 1.330(5) yes . .
C6 C13 1.495(6) yes . .
C7 C8 1.496(5) yes . .
C8 C9 1.567(5) yes . .
C9 C10 1.507(5) yes . .
C9 C14 1.515(5) yes . .
C9 C15 1.529(5) yes . .
C10 C11 1.324(5) yes . .
C2 H1 0.96(4) no . .
C3 H2 0.99(3) no . .
C4 H3 0.98(4) no . .
C4 H4 1.00(4) no . .
C5 H5 0.95(4) no . .
C5 H6 0.94(4) no . .
C7 H7 0.93(4) no . .
C8 H8 0.97(4) no . .
C8 H9 0.99(4) no . .
C10 H10 0.99(5) no . .
C11 H11 0.90(4) no . .
C12 H12 1.00(4) no . .
C12 H13 1.04(4) no . .
C12 H14 0.92(5) no . .
C13 H15 1.00(6) no . .
C13 H16 0.97(6) no . .
C13 H17 0.95(6) no . .
C14 H18 0.98(4) no . .
C14 H19 1.02(5) no . .
C14 H20 1.00(4) no . .
C15 H21 0.93(5) no . .
C15 H22 0.98(5) no . .
C15 H23 0.99(4) no . .
C16 H24 0.97(6) no . .
C16 H25 0.97(6) no . .
C16 H26 0.92(5) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C3 S1 C16 102.04(17) yes . . .
O1 C1 C2 121.5(3) yes . . .
O1 C1 C11 122.2(3) yes . . .
C2 C1 C11 116.2(3) yes . . .
C1 C2 C3 108.5(3) yes . . .
C1 C2 C12 109.3(3) yes . . .
C3 C2 C12 112.9(3) yes . . .
S1 C3 C2 113.4(3) yes . . .
S1 C3 C4 111.8(3) yes . . .
C2 C3 C4 113.7(3) yes . . .
C3 C4 C5 113.0(3) yes . . .
C4 C5 C6 110.8(3) yes . . .
C5 C6 C7 122.5(4) yes . . .
C5 C6 C13 113.6(3) yes . . .
C7 C6 C13 123.7(4) yes . . .
C6 C7 C8 126.9(4) yes . . .
C7 C8 C9 113.4(3) yes . . .
C8 C9 C10 106.3(3) yes . . .
C8 C9 C14 109.8(3) yes . . .
C8 C9 C15 109.1(3) yes . . .
C10 C9 C14 112.4(3) yes . . .
C10 C9 C15 109.5(3) yes . . .
C14 C9 C15 109.6(3) yes . . .
C9 C10 C11 126.4(3) yes . . .
C1 C11 C10 120.5(3) yes . . .
C1 C2 H1 105(2) no . . .
C3 C2 H1 109.8(19) no . . .
C12 C2 H1 111(2) no . . .
S1 C3 H2 99.1(19) no . . .
C2 C3 H2 106.3(18) no . . .
C4 C3 H2 111.5(19) no . . .
C3 C4 H3 113(3) no . . .
C3 C4 H4 106(3) no . . .
C5 C4 H3 105(3) no . . .
C5 C4 H4 113(2) no . . .
H3 C4 H4 106(3) no . . .
C4 C5 H5 110(3) no . . .
C4 C5 H6 110(3) no . . .
C6 C5 H5 110(3) no . . .
C6 C5 H6 109(3) no . . .
H5 C5 H6 107(3) no . . .
C6 C7 H7 117(3) no . . .
C8 C7 H7 115(3) no . . .
C7 C8 H8 110(3) no . . .
C7 C8 H9 112(3) no . . .
C9 C8 H8 109(3) no . . .
C9 C8 H9 106(3) no . . .
H8 C8 H9 107(4) no . . .
C9 C10 H10 115(3) no . . .
C11 C10 H10 118(3) no . . .
C1 C11 H11 117(3) no . . .
C10 C11 H11 122(3) no . . .
C2 C12 H12 113(3) no . . .
C2 C12 H13 111(3) no . . .
C2 C12 H14 115(3) no . . .
H12 C12 H13 108(3) no . . .
H12 C12 H14 102(4) no . . .
H13 C12 H14 107(4) no . . .
C6 C13 H15 116(4) no . . .
C6 C13 H16 110(3) no . . .
C6 C13 H17 114(3) no . . .
H15 C13 H16 99(5) no . . .
H15 C13 H17 105(5) no . . .
H16 C13 H17 113(5) no . . .
C9 C14 H18 111(2) no . . .
C9 C14 H19 112(3) no . . .
C9 C14 H20 110(3) no . . .
H18 C14 H19 106(3) no . . .
H18 C14 H20 110(3) no . . .
H19 C14 H20 108(3) no . . .
C9 C15 H21 108(3) no . . .
C9 C15 H22 109(3) no . . .
C9 C15 H23 110(3) no . . .
H21 C15 H22 110(4) no . . .
H21 C15 H23 111(4) no . . .
H22 C15 H23 108(4) no . . .
S1 C16 H24 109(3) no . . .
S1 C16 H25 108(4) no . . .
S1 C16 H26 112(3) no . . .
H24 C16 H25 111(5) no . . .
H24 C16 H26 113(4) no . . .
H25 C16 H26 103(4) no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C16 S1 C3 C2 -63.6(3) no . . . .
C16 S1 C3 C4 66.5(3) no . . . .
O1 C1 C2 C3 -123.6(3) no . . . .
O1 C1 C2 C12 113.0(3) no . . . .
O1 C1 C11 C10 34.6(5) no . . . .
C2 C1 C11 C10 -144.0(3) no . . . .
C11 C1 C2 C3 55.0(4) no . . . .
C11 C1 C2 C12 -68.5(4) no . . . .
C1 C2 C3 S1 -168.8(2) no . . . .
C1 C2 C3 C4 62.0(3) no . . . .
C12 C2 C3 S1 -47.5(4) no . . . .
C12 C2 C3 C4 -176.7(3) no . . . .
S1 C3 C4 C5 85.1(3) no . . . .
C2 C3 C4 C5 -144.9(3) no . . . .
C3 C4 C5 C6 91.3(4) no . . . .
C4 C5 C6 C7 -96.8(4) no . . . .
C4 C5 C6 C13 78.5(4) no . . . .
C5 C6 C7 C8 166.0(3) no . . . .
C13 C6 C7 C8 -8.8(6) no . . . .
C6 C7 C8 C9 -105.4(4) no . . . .
C7 C8 C9 C10 44.7(4) no . . . .
C7 C8 C9 C14 -77.1(4) no . . . .
C7 C8 C9 C15 162.7(3) no . . . .
C8 C9 C10 C11 -102.0(4) no . . . .
C14 C9 C10 C11 18.1(5) no . . . .
C15 C9 C10 C11 140.2(4) no . . . .
C9 C10 C11 C1 165.8(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C5 3.505(4) no . .
S1 C12 3.130(4) no . .
O1 C3 3.453(4) no . .
O1 C10 2.871(4) no . .
O1 C12 3.367(5) no . .
C1 C4 3.020(5) no . .
C2 C16 3.287(6) no . .
C3 C6 3.341(5) no . .
C3 C11 2.961(5) no . .
C4 C7 3.375(5) no . .
C4 C11 3.549(5) no . .
C4 C13 3.194(6) no . .
C4 C16 3.275(6) no . .
C6 C9 3.538(5) no . .
C6 C10 3.304(5) no . .
C7 C10 2.797(5) no . .
C7 C11 3.234(5) no . .
C7 C14 3.193(6) no . .
C8 C11 3.396(5) no . .
C8 C13 3.064(6) no . .
C11 C12 3.091(5) no . .
C11 C14 2.915(5) no . .
S1 O1 3.472(3) no . 1_655
O1 S1 3.472(3) no . 1_455
O1 C3 3.253(4) no . 1_455
O1 C7 3.572(5) no . 1_455
O1 C15 3.577(5) no . 4_454
C3 O1 3.253(4) no . 1_655
C5 C5 3.541(6) no . 3_757
C7 O1 3.572(5) no . 1_655
C15 O1 3.577(5) no . 4_555
S1 H1 3.11(3) no . .
S1 H4 2.72(4) no . .
S1 H5 3.15(4) no . .
S1 H12 2.86(4) no . .
S1 H13 3.25(4) no . .
O1 H1 2.41(4) no . .
O1 H3 2.96(4) no . .
O1 H10 2.59(4) no . .
O1 H11 3.10(4) no . .
O1 H14 3.31(5) no . .
C1 H2 2.65(3) no . .
C1 H3 2.64(4) no . .
C1 H10 2.57(5) no . .
C1 H12 3.36(4) no . .
C1 H13 2.79(4) no . .
C1 H14 2.65(5) no . .
C2 H3 2.63(4) no . .
C2 H4 2.98(4) no . .
C2 H11 2.65(4) no . .
C2 H26 2.89(5) no . .
C3 H5 2.58(4) no . .
C3 H6 3.30(4) no . .
C3 H7 3.42(4) no . .
C3 H11 2.92(4) no . .
C3 H12 2.89(4) no . .
C3 H13 2.72(4) no . .
C3 H14 3.38(5) no . .
C3 H25 2.97(6) no . .
C3 H26 2.87(5) no . .
C4 H1 2.72(4) no . .
C4 H7 3.44(4) no . .
C4 H15 3.01(6) no . .
C4 H16 3.47(6) no . .
C4 H25 2.95(6) no . .
C4 H26 3.40(5) no . .
C5 H2 2.58(4) no . .
C5 H7 2.61(4) no . .
C5 H15 2.82(6) no . .
C5 H16 2.64(6) no . .
C5 H17 3.35(5) no . .
C6 H2 3.10(4) no . .
C6 H3 2.47(4) no . .
C6 H4 3.34(4) no . .
C6 H8 2.64(4) no . .
C6 H9 3.23(4) no . .
C6 H10 3.37(4) no . .
C7 H2 3.10(4) no . .
C7 H3 3.40(4) no . .
C7 H5 2.60(4) no . .
C7 H6 3.16(4) no . .
C7 H10 3.17(4) no . .
C7 H11 3.34(4) no . .
C7 H15 3.15(6) no . .
C7 H16 3.17(6) no . .
C7 H17 2.63(5) no . .
C7 H19 2.90(5) no . .
C7 H20 3.60(4) no . .
C8 H10 2.80(4) no . .
C8 H11 3.59(4) no . .
C8 H17 2.71(5) no . .
C8 H18 3.38(4) no . .
C8 H19 2.73(5) no . .
C8 H20 2.74(4) no . .
C8 H21 3.32(5) no . .
C8 H22 2.72(5) no . .
C8 H23 2.68(5) no . .
C9 H7 2.81(4) no . .
C9 H11 2.73(4) no . .
C10 H2 3.47(4) no . .
C10 H7 3.08(4) no . .
C10 H8 2.78(4) no . .
C10 H9 3.29(4) no . .
C10 H18 2.71(4) no . .
C10 H19 2.76(4) no . .
C10 H20 3.37(4) no . .
C10 H21 2.68(5) no . .
C10 H22 2.62(5) no . .
C10 H23 3.33(5) no . .
C11 H1 3.30(4) no . .
C11 H2 2.58(3) no . .
C11 H3 3.29(4) no . .
C11 H7 3.21(4) no . .
C11 H13 2.88(4) no . .
C11 H14 3.33(5) no . .
C11 H18 2.92(4) no . .
C11 H19 2.78(4) no . .
C12 H2 2.72(3) no . .
C12 H11 2.83(4) no . .
C12 H26 3.32(5) no . .
C13 H3 2.75(4) no . .
C13 H5 3.30(4) no . .
C13 H6 2.58(4) no . .
C13 H7 3.31(4) no . .
C13 H8 2.67(4) no . .
C13 H10 3.38(4) no . .
C14 H7 2.99(4) no . .
C14 H8 3.33(4) no . .
C14 H9 2.56(5) no . .
C14 H10 3.40(4) no . .
C14 H11 2.63(4) no . .
C14 H21 2.62(5) no . .
C14 H22 3.33(5) no . .
C14 H23 2.72(5) no . .
C15 H8 2.57(4) no . .
C15 H9 2.78(4) no . .
C15 H10 2.66(4) no . .
C15 H18 2.73(4) no . .
C15 H19 3.39(5) no . .
C15 H20 2.67(4) no . .
C16 H1 3.01(4) no . .
C16 H4 2.70(4) no . .
C16 H12 3.24(4) no . .
H1 H2 2.84(5) no . .
H1 H3 2.67(5) no . .
H1 H4 2.84(5) no . .
H1 H11 3.54(5) no . .
H1 H12 2.38(5) no . .
H1 H13 2.90(5) no . .
H1 H14 2.43(6) no . .
H1 H25 3.25(7) no . .
H1 H26 2.42(6) no . .
H2 H3 2.64(5) no . .
H2 H4 2.83(5) no . .
H2 H5 2.40(5) no . .
H2 H6 3.46(5) no . .
H2 H7 2.66(5) no . .
H2 H11 2.32(5) no . .
H2 H12 3.18(5) no . .
H2 H13 2.50(5) no . .
H2 H14 3.54(6) no . .
H2 H19 3.51(6) no . .
H3 H5 2.78(5) no . .
H3 H6 2.47(5) no . .
H3 H10 3.45(6) no . .
H3 H15 2.31(7) no . .
H3 H16 3.14(7) no . .
H3 H17 3.53(7) no . .
H3 H25 3.59(7) no . .
H4 H5 2.59(5) no . .
H4 H6 2.29(6) no . .
H4 H15 3.56(7) no . .
H4 H24 3.58(7) no . .
H4 H25 2.14(7) no . .
H4 H26 2.88(6) no . .
H5 H7 2.39(5) no . .
H5 H16 3.43(7) no . .
H6 H7 3.38(6) no . .
H6 H15 2.90(7) no . .
H6 H16 2.36(7) no . .
H6 H17 3.48(7) no . .
H7 H8 2.82(6) no . .
H7 H9 2.40(6) no . .
H7 H11 3.06(6) no . .
H7 H17 3.55(7) no . .
H7 H19 2.42(6) no . .
H7 H20 3.40(6) no . .
H8 H10 2.77(6) no . .
H8 H15 3.25(7) no . .
H8 H16 3.45(7) no . .
H8 H17 2.06(7) no . .
H8 H20 3.51(6) no . .
H8 H21 3.46(6) no . .
H8 H22 2.42(6) no . .
H8 H23 2.72(6) no . .
H9 H17 3.42(7) no . .
H9 H18 3.50(6) no . .
H9 H19 2.80(6) no . .
H9 H20 2.41(6) no . .
H9 H21 3.58(6) no . .
H9 H22 3.15(6) no . .
H9 H23 2.58(6) no . .
H10 H11 2.79(6) no . .
H10 H15 3.15(7) no . .
H10 H17 3.23(7) no . .
H10 H18 3.60(6) no . .
H10 H21 2.92(6) no . .
H10 H22 2.42(6) no . .
H10 H23 3.57(6) no . .
H11 H13 2.34(6) no . .
H11 H14 3.15(6) no . .
H11 H18 2.58(5) no . .
H11 H19 2.27(6) no . .
H12 H26 2.82(6) no . .
H18 H21 2.51(6) no . .
H18 H23 3.08(6) no . .
H19 H21 3.57(6) no . .
H20 H21 2.88(6) no . .
H20 H22 3.58(6) no . .
H20 H23 2.53(6) no . .
S1 H1 3.03(4) no . 1_655
S1 H6 2.99(4) no . 3_757
S1 H12 3.18(4) no . 3_756
S1 H16 3.54(6) no . 3_757
S1 H24 3.40(6) no . 3_756
O1 H2 2.33(3) no . 1_455
O1 H5 3.38(4) no . 1_455
O1 H7 2.68(4) no . 1_455
O1 H11 3.03(4) no . 1_455
O1 H13 3.22(4) no . 1_455
O1 H19 2.73(5) no . 1_455
O1 H22 3.54(5) no . 4_454
O1 H23 2.76(5) no . 4_454
C1 H2 3.45(3) no . 1_455
C1 H7 3.55(4) no . 1_455
C1 H19 3.50(5) no . 1_455
C1 H23 2.86(4) no . 4_454
C2 H26 3.48(5) no . 3_656
C4 H5 3.51(4) no . 3_757
C4 H6 3.22(4) no . 3_757
C5 H4 3.24(4) no . 3_757
C5 H5 3.36(4) no . 3_757
C5 H6 3.06(4) no . 3_757
C5 H25 3.25(6) no . 3_757
C6 H25 3.51(6) no . 3_757
C7 H10 3.34(4) no . 1_655
C7 H15 3.36(6) no . 1_655
C8 H18 3.59(4) no . 4_455
C8 H18 3.56(4) no . 4_555
C10 H7 3.53(4) no . 1_455
C10 H9 3.38(5) no . 4_454
C10 H19 3.12(4) no . 1_455
C10 H20 3.59(4) no . 1_455
C11 H9 3.14(4) no . 4_454
C11 H19 3.56(4) no . 1_455
C11 H23 3.20(4) no . 4_454
C12 H16 3.25(6) no . 1_554
C12 H23 3.43(5) no . 4_454
C12 H24 3.51(5) no . 3_656
C12 H24 3.08(5) no . 3_756
C12 H26 3.02(5) no . 3_656
C13 H14 3.40(5) no . 1_556
C13 H18 3.50(4) no . 4_455
C13 H25 3.27(6) no . 3_657
C14 H8 3.05(4) no . 4_554
C14 H9 3.57(4) no . 4_454
C14 H10 3.19(4) no . 1_655
C14 H17 3.10(5) no . 4_554
C14 H22 3.60(4) no . 1_655
C14 H22 3.38(5) no . 4_554
C15 H11 3.59(4) no . 4_455
C15 H13 3.23(4) no . 4_455
C15 H14 3.56(5) no . 4_555
C15 H20 3.30(4) no . 1_455
C16 H1 3.52(4) no . 3_656
C16 H6 3.24(4) no . 3_757
C16 H12 3.30(4) no . 3_656
C16 H12 3.19(4) no . 3_756
C16 H14 3.14(5) no . 3_656
C16 H16 3.44(6) no . 3_657
C16 H16 3.56(5) no . 3_757
H1 S1 3.03(4) no . 1_455
H1 C16 3.52(4) no . 3_656
H1 H2 3.56(5) no . 1_455
H1 H24 3.27(6) no . 3_656
H1 H26 2.96(6) no . 3_656
H2 O1 2.33(3) no . 1_655
H2 C1 3.45(3) no . 1_655
H2 H1 3.56(5) no . 1_655
H3 H4 3.47(6) no . 3_657
H3 H5 3.05(5) no . 1_455
H4 C5 3.24(4) no . 3_757
H4 H3 3.47(6) no . 3_657
H4 H4 3.45(6) no . 3_657
H4 H5 2.84(6) no . 3_757
H4 H6 2.75(5) no . 3_757
H4 H15 3.38(7) no . 3_657
H4 H16 3.56(7) no . 3_657
H5 O1 3.38(4) no . 1_655
H5 C4 3.51(4) no . 3_757
H5 C5 3.36(4) no . 3_757
H5 H3 3.05(5) no . 1_655
H5 H4 2.84(6) no . 3_757
H5 H5 3.44(5) no . 3_757
H5 H6 2.75(5) no . 3_757
H5 H15 3.01(7) no . 1_655
H5 H25 3.12(7) no . 3_757
H6 S1 2.99(4) no . 3_757
H6 C4 3.22(4) no . 3_757
H6 C5 3.06(4) no . 3_757
H6 C16 3.24(4) no . 3_757
H6 H4 2.75(5) no . 3_757
H6 H5 2.75(5) no . 3_757
H6 H6 2.81(6) no . 3_757
H6 H24 3.53(7) no . 3_757
H6 H25 2.73(7) no . 3_757
H7 O1 2.68(4) no . 1_655
H7 C1 3.55(4) no . 1_655
H7 C10 3.53(4) no . 1_655
H7 H10 2.59(6) no . 1_655
H7 H15 2.97(7) no . 1_655
H8 C14 3.05(4) no . 4_455
H8 H18 2.65(5) no . 4_455
H8 H19 2.93(6) no . 4_455
H8 H20 2.98(6) no . 4_455
H8 H21 3.25(6) no . 4_555
H9 C10 3.38(5) no . 4_555
H9 C11 3.14(4) no . 4_555
H9 C14 3.57(4) no . 4_555
H9 H10 3.24(6) no . 1_655
H9 H11 3.11(6) no . 4_555
H9 H18 2.73(6) no . 4_555
H9 H21 3.32(7) no . 4_555
H9 H22 3.14(6) no . 1_655
H10 C7 3.34(4) no . 1_455
H10 C14 3.19(4) no . 1_455
H10 H7 2.59(6) no . 1_455
H10 H9 3.24(6) no . 1_455
H10 H19 2.49(6) no . 1_455
H10 H20 3.03(6) no . 1_455
H11 O1 3.03(4) no . 1_655
H11 C15 3.59(4) no . 4_554
H11 H9 3.11(6) no . 4_454
H11 H22 2.83(6) no . 4_554
H11 H23 3.47(6) no . 4_454
H11 H23 3.55(6) no . 4_554
H12 S1 3.18(4) no . 3_756
H12 C16 3.30(4) no . 3_656
H12 C16 3.19(4) no . 3_756
H12 H16 2.83(7) no . 1_554
H12 H24 3.48(6) no . 3_656
H12 H24 2.48(7) no . 3_756
H12 H25 3.44(7) no . 3_656
H12 H26 2.57(6) no . 3_656
H13 O1 3.22(4) no . 1_655
H13 C15 3.23(4) no . 4_554
H13 H16 3.46(7) no . 1_554
H13 H20 3.39(6) no . 4_454
H13 H21 3.04(6) no . 4_554
H13 H22 2.97(6) no . 4_554
H13 H23 3.17(6) no . 4_554
H13 H24 2.76(7) no . 3_756
H14 C13 3.40(5) no . 1_554
H14 C15 3.56(5) no . 4_454
H14 C16 3.14(5) no . 3_656
H14 H16 2.82(8) no . 1_554
H14 H17 3.15(7) no . 1_554
H14 H20 3.11(6) no . 4_454
H14 H21 3.56(7) no . 4_454
H14 H23 2.77(7) no . 4_454
H14 H24 2.92(7) no . 3_656
H14 H24 3.55(7) no . 3_756
H14 H25 3.23(7) no . 3_656
H14 H26 2.75(7) no . 3_656
H15 C7 3.36(6) no . 1_455
H15 H4 3.38(7) no . 3_657
H15 H5 3.01(7) no . 1_455
H15 H7 2.97(7) no . 1_455
H15 H25 2.74(8) no . 3_657
H16 S1 3.54(6) no . 3_757
H16 C12 3.25(6) no . 1_556
H16 C16 3.44(6) no . 3_657
H16 C16 3.56(5) no . 3_757
H16 H4 3.56(7) no . 3_657
H16 H12 2.83(7) no . 1_556
H16 H13 3.46(7) no . 1_556
H16 H14 2.82(8) no . 1_556
H16 H24 3.18(7) no . 3_757
H16 H25 2.78(8) no . 3_657
H16 H25 3.48(7) no . 3_757
H16 H26 3.22(7) no . 3_657
H17 C14 3.10(5) no . 4_455
H17 H14 3.15(7) no . 1_556
H17 H18 2.59(6) no . 4_455
H17 H20 2.75(7) no . 4_455
H17 H21 3.52(7) no . 4_555
H18 C8 3.56(4) no . 4_454
H18 C8 3.59(4) no . 4_554
H18 C13 3.50(4) no . 4_554
H18 H8 2.65(5) no . 4_554
H18 H9 2.73(6) no . 4_454
H18 H17 2.59(6) no . 4_554
H18 H22 2.80(6) no . 4_554
H19 O1 2.73(5) no . 1_655
H19 C1 3.50(5) no . 1_655
H19 C10 3.12(4) no . 1_655
H19 C11 3.56(4) no . 1_655
H19 H8 2.93(6) no . 4_554
H19 H10 2.49(6) no . 1_655
H19 H22 3.56(6) no . 1_655
H19 H22 2.99(6) no . 4_554
H19 H23 3.35(6) no . 4_554
H20 C10 3.59(4) no . 1_655
H20 C15 3.30(4) no . 1_655
H20 H8 2.98(6) no . 4_554
H20 H10 3.03(6) no . 1_655
H20 H13 3.39(6) no . 4_555
H20 H14 3.11(6) no . 4_555
H20 H17 2.75(7) no . 4_554
H20 H21 2.97(6) no . 1_655
H20 H22 2.79(6) no . 1_655
H21 H8 3.25(6) no . 4_454
H21 H9 3.32(7) no . 4_454
H21 H13 3.04(6) no . 4_455
H21 H14 3.56(7) no . 4_555
H21 H17 3.52(7) no . 4_454
H21 H20 2.97(6) no . 1_455
H21 H24 3.58(7) no . 2_656
H22 O1 3.54(5) no . 4_555
H22 C14 3.60(4) no . 1_455
H22 C14 3.38(5) no . 4_455
H22 H9 3.14(6) no . 1_455
H22 H11 2.83(6) no . 4_455
H22 H13 2.97(6) no . 4_455
H22 H18 2.80(6) no . 4_455
H22 H19 3.56(6) no . 1_455
H22 H19 2.99(6) no . 4_455
H22 H20 2.79(6) no . 1_455
H23 O1 2.76(5) no . 4_555
H23 C1 2.86(4) no . 4_555
H23 C11 3.20(4) no . 4_555
H23 C12 3.43(5) no . 4_555
H23 H11 3.55(6) no . 4_455
H23 H11 3.47(6) no . 4_555
H23 H13 3.17(6) no . 4_455
H23 H14 2.77(7) no . 4_555
H23 H19 3.35(6) no . 4_455
H24 S1 3.40(6) no . 3_756
H24 C12 3.51(5) no . 3_656
H24 C12 3.08(5) no . 3_756
H24 H1 3.27(6) no . 3_656
H24 H6 3.53(7) no . 3_757
H24 H12 3.48(6) no . 3_656
H24 H12 2.48(7) no . 3_756
H24 H13 2.76(7) no . 3_756
H24 H14 2.92(7) no . 3_656
H24 H14 3.55(7) no . 3_756
H24 H16 3.18(7) no . 3_757
H24 H21 3.58(7) no . 2_646
H25 C5 3.25(6) no . 3_757
H25 C6 3.51(6) no . 3_757
H25 C13 3.27(6) no . 3_657
H25 H5 3.12(7) no . 3_757
H25 H6 2.73(7) no . 3_757
H25 H12 3.44(7) no . 3_656
H25 H14 3.23(7) no . 3_656
H25 H15 2.74(8) no . 3_657
H25 H16 2.78(8) no . 3_657
H25 H16 3.48(7) no . 3_757
H26 C2 3.48(5) no . 3_656
H26 C12 3.02(5) no . 3_656
H26 H1 2.96(6) no . 3_656
H26 H12 2.57(6) no . 3_656
H26 H14 2.75(7) no . 3_656
H26 H16 3.22(7) no . 3_657
H26 H26 3.15(6) no . 3_656

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZerOxZEE
_database_code_depnum_ccdc_archive 'CCDC 2067501'
loop_
_audit_author_name
_audit_author_address
'Yasushi KAWAI'
;Nagahama Institute of BioScience and Technology
Japan
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C15 H22 O2'
_chemical_formula_moiety         'C15 H22 O2'
_chemical_formula_weight         234.34
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.183(4)
_cell_length_b                   9.828(3)
_cell_length_c                   16.544(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1330.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10984
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512.00
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_T_max  0.992

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      103
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            11310
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_theta_max         25.750
_diffrn_reflns_theta_min         3.219
_diffrn_reflns_theta_full        25.750
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2536
_reflns_number_gt                2216
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0758
_refine_ls_wR_factor_gt          0.0721
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         2536
_refine_ls_number_parameters     242
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0272P)²+0.2665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1058 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.1(13)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.16880(17) 0.83160(13) 0.31241(8) 0.0330(3) Uani 1 4 d . . .
O2 O 0.48531(15) 0.42554(12) 0.36412(7) 0.0272(3) Uani 1 4 d . . .
C1 C 1.0392(2) 0.78076(17) 0.33326(10) 0.0216(4) Uani 1 4 d . . .
C2 C 0.8853(2) 0.86322(17) 0.32838(10) 0.0197(4) Uani 1 4 d . . .
C3 C 0.7505(2) 0.81933(17) 0.29152(10) 0.0216(4) Uani 1 4 d . . .
C4 C 0.7192(2) 0.68885(19) 0.24751(11) 0.0222(4) Uani 1 4 d . . .
C5 C 0.5595(2) 0.61547(19) 0.26933(11) 0.0246(4) Uani 1 4 d . . .
C6 C 0.5583(2) 0.56015(17) 0.35493(10) 0.0221(4) Uani 1 4 d . . .
C7 C 0.6613(2) 0.44044(18) 0.37094(11) 0.0226(4) Uani 1 4 d . . .
C8 C 0.7390(2) 0.40977(19) 0.45113(11) 0.0233(4) Uani 1 4 d . . .
C9 C 0.9205(2) 0.45446(17) 0.45505(10) 0.0197(4) Uani 1 4 d . . .
C10 C 0.9321(2) 0.59608(16) 0.42001(10) 0.0184(4) Uani 1 4 d . . .
C11 C 1.0353(2) 0.63890(17) 0.36387(10) 0.0196(4) Uani 1 4 d . . .
C12 C 0.9009(3) 1.00734(19) 0.35891(13) 0.0272(5) Uani 1 4 d . . .
C13 C 0.5071(2) 0.65924(19) 0.41927(12) 0.0260(4) Uani 1 4 d . . .
C14 C 0.9708(3) 0.4582(2) 0.54466(11) 0.0273(4) Uani 1 4 d . . .
C15 C 1.0296(3) 0.35427(18) 0.40978(11) 0.0246(4) Uani 1 4 d . . .
H1 H 0.657(3) 0.8846(17) 0.2879(11) 0.022(5) Uiso 1 4 d . . .
H2 H 0.711(2) 0.7156(18) 0.1907(11) 0.021(5) Uiso 1 4 d . . .
H3 H 0.809(2) 0.6264(18) 0.2542(10) 0.022(5) Uiso 1 4 d . . .
H4 H 0.466(3) 0.6794(19) 0.2615(11) 0.028(5) Uiso 1 4 d . . .
H5 H 0.549(3) 0.541(2) 0.2322(12) 0.033(5) Uiso 1 4 d . . .
H6 H 0.721(2) 0.4020(16) 0.3234(10) 0.015(4) Uiso 1 4 d . . .
H7 H 0.677(2) 0.4567(18) 0.4932(11) 0.024(5) Uiso 1 4 d . . .
H8 H 0.733(2) 0.308(2) 0.4609(11) 0.023(5) Uiso 1 4 d . . .
H9 H 0.854(2) 0.6586(16) 0.4402(10) 0.011(4) Uiso 1 4 d . . .
H10 H 1.120(2) 0.5849(17) 0.3438(10) 0.015(4) Uiso 1 4 d . . .
H11 H 1.004(3) 1.049(2) 0.3378(13) 0.047(6) Uiso 1 4 d . . .
H12 H 0.807(3) 1.063(2) 0.3424(13) 0.042(6) Uiso 1 4 d . . .
H13 H 0.903(3) 1.013(2) 0.4189(14) 0.039(6) Uiso 1 4 d . . .
H14 H 0.580(3) 0.7410(19) 0.4188(11) 0.027(5) Uiso 1 4 d . . .
H15 H 0.397(3) 0.691(2) 0.4099(12) 0.033(5) Uiso 1 4 d . . .
H16 H 0.507(3) 0.619(2) 0.4721(12) 0.037(6) Uiso 1 4 d . . .
H17 H 1.082(3) 0.484(2) 0.5511(12) 0.031(6) Uiso 1 4 d . . .
H18 H 0.905(3) 0.529(2) 0.5767(12) 0.038(6) Uiso 1 4 d . . .
H19 H 0.961(3) 0.369(2) 0.5690(11) 0.031(5) Uiso 1 4 d . . .
H20 H 1.147(3) 0.3825(18) 0.4144(11) 0.025(5) Uiso 1 4 d . . .
H21 H 1.003(2) 0.3472(17) 0.3505(11) 0.024(5) Uiso 1 4 d . . .
H22 H 1.010(3) 0.264(2) 0.4339(11) 0.029(5) Uiso 1 4 d . . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.222(2) yes . .
O2 C6 1.460(2) yes . .
O2 C7 1.452(2) yes . .
C1 C2 1.500(3) yes . .
C1 C11 1.484(2) yes . .
C2 C3 1.332(3) yes . .
C2 C12 1.509(3) yes . .
C3 C4 1.497(3) yes . .
C4 C5 1.536(3) yes . .
C5 C6 1.517(3) yes . .
C6 C7 1.471(2) yes . .
C6 C13 1.502(3) yes . .
C7 C8 1.502(3) yes . .
C8 C9 1.550(3) yes . .
C9 C10 1.511(2) yes . .
C9 C14 1.539(3) yes . .
C9 C15 1.526(3) yes . .
C10 C11 1.324(2) yes . .
C3 H1 0.997(19) no . .
C4 H2 0.978(19) no . .
C4 H3 0.967(19) no . .
C5 H4 1.00(2) no . .
C5 H5 0.957(19) no . .
C7 H6 1.001(17) no . .
C8 H7 0.978(19) no . .
C8 H8 1.01(2) no . .
C10 H9 0.946(17) no . .
C11 H10 0.933(18) no . .
C12 H11 1.00(2) no . .
C12 H12 0.98(2) no . .
C12 H13 0.99(2) no . .
C13 H14 1.00(2) no . .
C13 H15 0.97(2) no . .
C13 H16 0.96(2) no . .
C14 H17 0.95(2) no . .
C14 H18 1.03(2) no . .
C14 H19 0.97(2) no . .
C15 H20 1.01(2) no . .
C15 H21 1.007(19) no . .
C15 H22 0.989(19) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C6 O2 C7 60.70(11) yes . . .
O1 C1 C2 119.52(15) yes . . .
O1 C1 C11 119.93(16) yes . . .
C2 C1 C11 120.54(16) yes . . .
C1 C2 C3 123.03(16) yes . . .
C1 C2 C12 114.69(16) yes . . .
C3 C2 C12 121.83(17) yes . . .
C2 C3 C4 129.92(17) yes . . .
C3 C4 C5 115.69(15) yes . . .
C4 C5 C6 113.15(15) yes . . .
O2 C6 C5 115.13(14) yes . . .
O2 C6 C7 59.40(11) yes . . .
O2 C6 C13 113.55(14) yes . . .
C5 C6 C7 116.81(15) yes . . .
C5 C6 C13 115.52(15) yes . . .
C7 C6 C13 123.41(15) yes . . .
O2 C7 C6 59.90(11) yes . . .
O2 C7 C8 117.93(15) yes . . .
C6 C7 C8 124.20(16) yes . . .
C7 C8 C9 112.69(15) yes . . .
C8 C9 C10 107.76(14) yes . . .
C8 C9 C14 107.65(15) yes . . .
C8 C9 C15 110.93(15) yes . . .
C10 C9 C14 109.32(14) yes . . .
C10 C9 C15 111.69(14) yes . . .
C14 C9 C15 109.39(15) yes . . .
C9 C10 C11 127.00(16) yes . . .
C1 C11 C10 123.47(16) yes . . .
C2 C3 H1 116.8(11) no . . .
C4 C3 H1 113.1(11) no . . .
C3 C4 H2 104.4(10) no . . .
C3 C4 H3 110.9(11) no . . .
C5 C4 H2 107.2(11) no . . .
C5 C4 H3 109.0(11) no . . .
H2 C4 H3 109.4(15) no . . .
C4 C5 H4 108.9(11) no . . .
C4 C5 H5 106.5(12) no . . .
C6 C5 H4 110.1(11) no . . .
C6 C5 H5 109.0(12) no . . .
H4 C5 H5 109.1(16) no . . .
O2 C7 H6 112.8(10) no . . .
C6 C7 H6 116.2(10) no . . .
C8 C7 H6 114.2(10) no . . .
C7 C8 H7 108.3(11) no . . .
C7 C8 H8 108.5(10) no . . .
C9 C8 H7 109.5(12) no . . .
C9 C8 H8 108.7(11) no . . .
H7 C8 H8 109.0(15) no . . .
C9 C10 H9 114.9(10) no . . .
C11 C10 H9 118.1(10) no . . .
C1 C11 H10 113.4(10) no . . .
C10 C11 H10 122.8(10) no . . .
C2 C12 H11 110.0(12) no . . .
C2 C12 H12 111.1(13) no . . .
C2 C12 H13 112.6(12) no . . .
H11 C12 H12 109.5(18) no . . .
H11 C12 H13 108.1(18) no . . .
H12 C12 H13 105.4(18) no . . .
C6 C13 H14 110.5(11) no . . .
C6 C13 H15 110.8(12) no . . .
C6 C13 H16 112.1(12) no . . .
H14 C13 H15 107.1(17) no . . .
H14 C13 H16 109.9(16) no . . .
H15 C13 H16 106.2(17) no . . .
C9 C14 H17 111.7(12) no . . .
C9 C14 H18 112.0(12) no . . .
C9 C14 H19 110.9(11) no . . .
H17 C14 H18 105.1(17) no . . .
H17 C14 H19 106.2(17) no . . .
H18 C14 H19 110.7(16) no . . .
C9 C15 H20 110.2(11) no . . .
C9 C15 H21 113.3(10) no . . .
C9 C15 H22 106.6(11) no . . .
H20 C15 H21 107.5(15) no . . .
H20 C15 H22 112.1(16) no . . .
H21 C15 H22 107.2(15) no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C6 O2 C7 C6 0.00(7) no . . . .
C6 O2 C7 C8 115.34(16) no . . . .
C7 O2 C6 C5 107.54(15) no . . . .
C7 O2 C6 C7 0.00(8) no . . . .
C7 O2 C6 C13 -116.11(15) no . . . .
O1 C1 C2 C3 128.40(17) no . . . .
O1 C1 C2 C12 -44.0(2) no . . . .
O1 C1 C11 C10 147.03(16) no . . . .
C2 C1 C11 C10 -32.4(2) no . . . .
C11 C1 C2 C3 -52.2(2) no . . . .
C11 C1 C2 C12 135.40(14) no . . . .
C1 C2 C3 C4 -1.2(3) no . . . .
C12 C2 C3 C4 170.67(15) no . . . .
C2 C3 C4 C5 132.95(18) no . . . .
C3 C4 C5 C6 -67.55(19) no . . . .
C4 C5 C6 O2 -139.35(14) no . . . .
C4 C5 C6 C7 -72.49(19) no . . . .
C4 C5 C6 C13 85.18(18) no . . . .
O2 C6 C7 O2 0.00(5) no . . . .
O2 C6 C7 C8 -105.11(17) no . . . .
C5 C6 C7 O2 -104.71(15) no . . . .
C5 C6 C7 C8 150.18(15) no . . . .
C13 C6 C7 O2 99.55(17) no . . . .
C13 C6 C7 C8 -5.6(3) no . . . .
O2 C7 C8 C9 -169.48(12) no . . . .
C6 C7 C8 C9 -98.51(19) no . . . .
C7 C8 C9 C10 45.57(18) no . . . .
C7 C8 C9 C14 163.37(13) no . . . .
C7 C8 C9 C15 -76.98(17) no . . . .
C8 C9 C10 C11 -129.96(16) no . . . .
C14 C9 C10 C11 113.31(18) no . . . .
C15 C9 C10 C11 -7.9(2) no . . . .
C9 C10 C11 C1 -179.48(14) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C3 3.443(3) no . .
O1 C10 3.504(2) no . .
O1 C12 2.895(3) no . .
C1 C4 3.112(3) no . .
C2 C10 3.056(2) no . .
C3 C6 3.172(3) no . .
C3 C10 3.397(2) no . .
C3 C11 3.164(3) no . .
C3 C13 3.303(3) no . .
C4 C7 3.218(3) no . .
C4 C10 3.466(3) no . .
C4 C11 3.262(3) no . .
C4 C13 3.342(3) no . .
C6 C9 3.550(3) no . .
C6 C10 3.261(3) no . .
C7 C10 2.812(3) no . .
C7 C15 3.196(3) no . .
C8 C13 3.145(3) no . .
C10 C13 3.533(3) no . .
C11 C14 3.518(3) no . .
C11 C15 2.899(3) no . .
O1 C7 3.504(2) no . 3_755
O2 C3 3.383(2) no . 3_645
O2 C4 3.409(2) no . 3_645
C3 O2 3.383(2) no . 3_655
C4 O2 3.409(2) no . 3_655
C7 O1 3.504(2) no . 3_745
O1 H10 2.512(17) no . .
O1 H11 2.57(2) no . .
O1 H13 3.31(2) no . .
O2 H4 3.022(18) no . .
O2 H5 2.52(2) no . .
O2 H7 2.667(19) no . .
O2 H8 2.829(19) no . .
O2 H14 3.321(19) no . .
O2 H15 2.81(2) no . .
O2 H16 2.61(2) no . .
C1 H1 3.37(2) no . .
C1 H3 2.747(19) no . .
C1 H9 2.620(17) no . .
C1 H11 2.66(2) no . .
C1 H12 3.36(2) no . .
C1 H13 2.90(2) no . .
C2 H2 3.053(19) no . .
C2 H3 2.703(18) no . .
C2 H9 2.744(16) no . .
C2 H10 3.352(17) no . .
C2 H14 3.15(2) no . .
C3 H4 2.75(2) no . .
C3 H5 3.34(2) no . .
C3 H9 3.044(16) no . .
C3 H11 3.16(2) no . .
C3 H12 2.58(2) no . .
C3 H13 3.10(2) no . .
C3 H14 2.642(19) no . .
C4 H6 3.086(16) no . .
C4 H9 3.387(16) no . .
C4 H14 3.098(19) no . .
C5 H1 2.781(18) no . .
C5 H6 2.638(17) no . .
C5 H14 2.768(19) no . .
C5 H15 2.78(2) no . .
C5 H16 3.38(2) no . .
C6 H1 3.472(17) no . .
C6 H2 3.359(19) no . .
C6 H3 2.724(19) no . .
C6 H7 2.685(19) no . .
C6 H8 3.355(19) no . .
C6 H9 2.965(17) no . .
C7 H3 2.922(18) no . .
C7 H4 3.368(19) no . .
C7 H5 2.66(2) no . .
C7 H9 2.899(17) no . .
C7 H14 3.130(19) no . .
C7 H15 3.34(2) no . .
C7 H16 2.73(2) no . .
C7 H21 2.961(18) no . .
C7 H22 3.50(2) no . .
C8 H9 2.627(16) no . .
C8 H14 3.547(19) no . .
C8 H16 2.82(2) no . .
C8 H17 3.34(2) no . .
C8 H18 2.74(2) no . .
C8 H19 2.694(19) no . .
C8 H20 3.41(2) no . .
C8 H21 2.796(18) no . .
C8 H22 2.65(2) no . .
C9 H6 2.769(17) no . .
C9 H10 2.774(17) no . .
C10 H3 2.935(17) no . .
C10 H6 3.028(17) no . .
C10 H7 2.776(19) no . .
C10 H8 3.34(2) no . .
C10 H14 3.22(2) no . .
C10 H16 3.59(2) no . .
C10 H17 2.72(2) no . .
C10 H18 2.68(2) no . .
C10 H19 3.34(2) no . .
C10 H20 2.74(2) no . .
C10 H21 2.764(17) no . .
C10 H22 3.336(19) no . .
C11 H3 2.592(18) no . .
C11 H6 3.532(17) no . .
C11 H17 3.47(2) no . .
C11 H20 2.808(19) no . .
C11 H21 2.887(17) no . .
C12 H1 2.61(2) no . .
C13 H1 3.338(18) no . .
C13 H4 2.639(18) no . .
C13 H5 3.32(2) no . .
C13 H6 3.461(17) no . .
C13 H7 2.719(19) no . .
C13 H9 2.861(18) no . .
C14 H7 2.55(2) no . .
C14 H8 2.809(19) no . .
C14 H9 2.789(16) no . .
C14 H20 2.699(19) no . .
C14 H21 3.403(18) no . .
C14 H22 2.668(19) no . .
C15 H6 2.937(18) no . .
C15 H7 3.35(2) no . .
C15 H8 2.611(19) no . .
C15 H9 3.356(16) no . .
C15 H10 2.622(17) no . .
C15 H17 2.70(2) no . .
C15 H18 3.41(2) no . .
C15 H19 2.698(18) no . .
H1 H2 2.35(3) no . .
H1 H3 2.88(3) no . .
H1 H4 2.59(3) no . .
H1 H11 3.37(3) no . .
H1 H12 2.32(3) no . .
H1 H13 3.21(3) no . .
H1 H14 2.66(3) no . .
H1 H15 3.50(3) no . .
H2 H4 2.35(3) no . .
H2 H5 2.27(3) no . .
H3 H4 2.86(3) no . .
H3 H5 2.32(3) no . .
H3 H6 2.59(2) no . .
H3 H9 3.11(2) no . .
H3 H10 2.97(3) no . .
H3 H14 3.49(3) no . .
H3 H21 3.55(2) no . .
H4 H6 3.58(3) no . .
H4 H14 2.83(3) no . .
H4 H15 2.52(3) no . .
H4 H16 3.55(3) no . .
H5 H6 2.48(3) no . .
H5 H15 3.52(3) no . .
H6 H7 2.88(2) no . .
H6 H8 2.46(2) no . .
H6 H9 3.36(2) no . .
H6 H21 2.41(3) no . .
H6 H22 3.28(3) no . .
H7 H9 2.61(2) no . .
H7 H14 3.16(3) no . .
H7 H15 3.53(3) no . .
H7 H16 2.14(3) no . .
H7 H17 3.46(3) no . .
H7 H18 2.43(3) no . .
H7 H19 2.78(3) no . .
H7 H22 3.46(3) no . .
H8 H16 3.57(3) no . .
H8 H18 3.22(3) no . .
H8 H19 2.65(3) no . .
H8 H20 3.55(3) no . .
H8 H21 2.89(3) no . .
H8 H22 2.35(3) no . .
H9 H10 2.79(2) no . .
H9 H13 3.52(3) no . .
H9 H14 2.41(3) no . .
H9 H16 2.92(3) no . .
H9 H17 3.13(3) no . .
H9 H18 2.63(3) no . .
H10 H17 3.58(3) no . .
H10 H20 2.32(2) no . .
H10 H21 2.53(2) no . .
H17 H20 2.53(3) no . .
H17 H22 2.97(3) no . .
H19 H20 2.98(3) no . .
H19 H22 2.50(3) no . .
O1 H3 3.106(18) no . 3_755
O1 H4 2.98(2) no . 1_655
O1 H5 3.18(2) no . 3_755
O1 H6 2.518(17) no . 3_755
O1 H15 2.83(2) no . 1_655
O1 H18 3.00(2) no . 2_566
O1 H21 3.043(19) no . 3_755
O2 H1 2.803(18) no . 3_645
O2 H2 2.769(18) no . 3_645
O2 H4 3.214(18) no . 3_645
O2 H10 3.393(18) no . 1_455
O2 H19 3.10(2) no . 2_456
O2 H20 2.92(2) no . 1_455
C1 H6 3.461(17) no . 3_755
C1 H15 3.31(2) no . 1_655
C1 H16 3.38(2) no . 2_566
C1 H21 3.128(19) no . 3_755
C2 H10 3.586(17) no . 3_755
C2 H16 3.45(2) no . 2_566
C2 H17 3.52(2) no . 2_466
C2 H21 3.101(19) no . 3_755
C3 H5 3.30(2) no . 3_655
C3 H10 3.598(17) no . 3_755
C3 H17 3.52(2) no . 2_466
C3 H20 3.563(19) no . 3_755
C3 H21 3.109(18) no . 3_755
C4 H11 3.00(2) no . 3_745
C4 H19 3.348(19) no . 4_664
C4 H20 3.464(19) no . 3_755
C4 H21 3.197(18) no . 3_755
C5 H1 3.033(19) no . 3_645
C5 H12 3.56(2) no . 3_645
C5 H18 3.50(2) no . 4_664
C5 H19 3.321(18) no . 4_664
C6 H1 3.418(18) no . 3_645
C7 H4 3.532(19) no . 3_645
C7 H19 3.59(2) no . 2_456
C8 H13 3.57(2) no . 2_466
C8 H19 3.58(2) no . 2_456
C8 H22 3.17(2) no . 2_456
C10 H14 3.337(19) no . 2_566
C10 H15 3.52(2) no . 2_566
C10 H16 3.38(2) no . 2_566
C11 H11 3.47(2) no . 3_745
C11 H15 3.10(2) no . 1_655
C12 H3 3.239(19) no . 3_755
C12 H7 3.348(19) no . 2_566
C12 H10 3.443(17) no . 3_755
C12 H16 3.18(2) no . 2_566
C12 H17 3.01(2) no . 2_466
C12 H21 3.446(17) no . 1_565
C12 H22 2.946(19) no . 1_565
C13 H9 3.190(16) no . 2_466
C13 H10 3.484(18) no . 1_455
C13 H13 3.28(2) no . 2_466
C13 H17 3.59(2) no . 2_466
C13 H18 3.18(2) no . 2_466
C14 H1 3.520(18) no . 2_566
C14 H2 3.313(19) no . 4_665
C14 H5 3.11(2) no . 4_665
C14 H8 3.38(2) no . 2_556
C14 H12 3.33(2) no . 2_566
C14 H14 3.146(19) no . 2_566
C14 H15 3.58(2) no . 2_566
C15 H2 3.020(19) no . 3_745
C15 H8 3.144(19) no . 2_556
C15 H11 3.23(2) no . 1_545
C15 H12 3.57(2) no . 1_545
C15 H13 3.52(2) no . 1_545
H1 O2 2.803(18) no . 3_655
H1 C5 3.033(19) no . 3_655
H1 C6 3.418(18) no . 3_655
H1 C14 3.520(18) no . 2_466
H1 H4 3.18(3) no . 3_655
H1 H5 2.31(3) no . 3_655
H1 H10 3.46(3) no . 3_755
H1 H17 3.02(3) no . 2_466
H1 H18 3.16(3) no . 2_466
H2 O2 2.769(18) no . 3_655
H2 C14 3.313(19) no . 4_664
H2 C15 3.020(19) no . 3_755
H2 H11 2.89(3) no . 3_745
H2 H18 3.20(3) no . 4_664
H2 H19 2.59(3) no . 4_664
H2 H20 2.66(3) no . 3_755
H2 H21 2.76(3) no . 3_755
H2 H22 3.11(3) no . 3_755
H3 O1 3.106(18) no . 3_745
H3 C12 3.239(19) no . 3_745
H3 H11 2.29(3) no . 3_745
H3 H12 3.58(3) no . 3_745
H3 H21 3.17(3) no . 3_755
H4 O1 2.98(2) no . 1_455
H4 O2 3.214(18) no . 3_655
H4 C7 3.532(19) no . 3_655
H4 H1 3.18(3) no . 3_645
H4 H5 3.56(3) no . 3_655
H4 H6 3.02(3) no . 3_655
H4 H10 3.28(3) no . 1_455
H4 H12 3.04(3) no . 3_645
H4 H19 3.27(3) no . 4_664
H5 O1 3.18(2) no . 3_745
H5 C3 3.30(2) no . 3_645
H5 C14 3.11(2) no . 4_664
H5 H1 2.31(3) no . 3_645
H5 H4 3.56(3) no . 3_645
H5 H12 3.17(3) no . 3_645
H5 H17 3.19(3) no . 4_664
H5 H18 2.69(3) no . 4_664
H5 H19 2.84(3) no . 4_664
H6 O1 2.518(17) no . 3_745
H6 C1 3.461(17) no . 3_745
H6 H4 3.02(3) no . 3_645
H6 H12 3.42(3) no . 1_545
H7 C12 3.348(19) no . 2_466
H7 H11 3.13(3) no . 2_466
H7 H13 2.69(3) no . 2_466
H7 H22 2.83(3) no . 2_456
H8 C14 3.38(2) no . 2_456
H8 C15 3.144(19) no . 2_456
H8 H12 3.17(3) no . 1_545
H8 H13 3.30(3) no . 1_545
H8 H17 3.13(3) no . 2_456
H8 H19 2.87(3) no . 2_456
H8 H20 2.87(3) no . 2_456
H8 H22 2.62(3) no . 2_456
H9 C13 3.190(16) no . 2_566
H9 H14 3.13(3) no . 2_566
H9 H15 2.91(3) no . 2_566
H9 H16 2.91(3) no . 2_566
H10 O2 3.393(18) no . 1_655
H10 C2 3.586(17) no . 3_745
H10 C3 3.598(17) no . 3_745
H10 C12 3.443(17) no . 3_745
H10 C13 3.484(18) no . 1_655
H10 H1 3.46(3) no . 3_745
H10 H4 3.28(3) no . 1_655
H10 H11 3.19(3) no . 3_745
H10 H12 3.14(3) no . 3_745
H10 H15 2.72(3) no . 1_655
H11 C4 3.00(2) no . 3_755
H11 C11 3.47(2) no . 3_755
H11 C15 3.23(2) no . 1_565
H11 H2 2.89(3) no . 3_755
H11 H3 2.29(3) no . 3_755
H11 H7 3.13(3) no . 2_566
H11 H10 3.19(3) no . 3_755
H11 H16 3.55(3) no . 2_566
H11 H21 2.94(3) no . 1_565
H11 H22 2.64(3) no . 1_565
H12 C5 3.56(2) no . 3_655
H12 C14 3.33(2) no . 2_466
H12 C15 3.57(2) no . 1_565
H12 H3 3.58(3) no . 3_755
H12 H4 3.04(3) no . 3_655
H12 H5 3.17(3) no . 3_655
H12 H6 3.42(3) no . 1_565
H12 H8 3.17(3) no . 1_565
H12 H10 3.14(3) no . 3_755
H12 H17 2.59(3) no . 2_466
H12 H19 3.26(3) no . 2_466
H12 H21 3.23(3) no . 1_565
H12 H22 2.99(3) no . 1_565
H13 C8 3.57(2) no . 2_566
H13 C13 3.28(2) no . 2_566
H13 C15 3.52(2) no . 1_565
H13 H7 2.69(3) no . 2_566
H13 H8 3.30(3) no . 1_565
H13 H15 3.47(3) no . 2_566
H13 H16 2.37(3) no . 2_566
H13 H17 2.68(3) no . 2_466
H13 H21 3.57(3) no . 1_565
H13 H22 2.63(3) no . 1_565
H14 C10 3.337(19) no . 2_466
H14 C14 3.146(19) no . 2_466
H14 H9 3.13(3) no . 2_466
H14 H17 2.74(3) no . 2_466
H14 H18 2.68(3) no . 2_466
H15 O1 2.83(2) no . 1_455
H15 C1 3.31(2) no . 1_455
H15 C10 3.52(2) no . 2_466
H15 C11 3.10(2) no . 1_455
H15 C14 3.58(2) no . 2_466
H15 H9 2.91(3) no . 2_466
H15 H10 2.72(3) no . 1_455
H15 H13 3.47(3) no . 2_466
H15 H17 3.59(3) no . 2_466
H15 H18 2.76(3) no . 2_466
H16 C1 3.38(2) no . 2_466
H16 C2 3.45(2) no . 2_466
H16 C10 3.38(2) no . 2_466
H16 C12 3.18(2) no . 2_466
H16 H9 2.91(3) no . 2_466
H16 H11 3.55(3) no . 2_466
H16 H13 2.37(3) no . 2_466
H17 C2 3.52(2) no . 2_566
H17 C3 3.52(2) no . 2_566
H17 C12 3.01(2) no . 2_566
H17 C13 3.59(2) no . 2_566
H17 H1 3.02(3) no . 2_566
H17 H5 3.19(3) no . 4_665
H17 H8 3.13(3) no . 2_556
H17 H12 2.59(3) no . 2_566
H17 H13 2.68(3) no . 2_566
H17 H14 2.74(3) no . 2_566
H17 H15 3.59(3) no . 2_566
H18 O1 3.00(2) no . 2_466
H18 C5 3.50(2) no . 4_665
H18 C13 3.18(2) no . 2_566
H18 H1 3.16(3) no . 2_566
H18 H2 3.20(3) no . 4_665
H18 H5 2.69(3) no . 4_665
H18 H14 2.68(3) no . 2_566
H18 H15 2.76(3) no . 2_566
H19 O2 3.10(2) no . 2_556
H19 C4 3.348(19) no . 4_665
H19 C5 3.321(18) no . 4_665
H19 C7 3.59(2) no . 2_556
H19 C8 3.58(2) no . 2_556
H19 H2 2.59(3) no . 4_665
H19 H4 3.27(3) no . 4_665
H19 H5 2.84(3) no . 4_665
H19 H8 2.87(3) no . 2_556
H19 H12 3.26(3) no . 2_566
H19 H20 3.57(3) no . 2_456
H20 O2 2.92(2) no . 1_655
H20 C3 3.563(19) no . 3_745
H20 C4 3.464(19) no . 3_745
H20 H2 2.66(3) no . 3_745
H20 H8 2.87(3) no . 2_556
H20 H19 3.57(3) no . 2_556
H21 O1 3.043(19) no . 3_745
H21 C1 3.128(19) no . 3_745
H21 C2 3.101(19) no . 3_745
H21 C3 3.109(18) no . 3_745
H21 C4 3.197(18) no . 3_745
H21 C12 3.446(17) no . 1_545
H21 H2 2.76(3) no . 3_745
H21 H3 3.17(3) no . 3_745
H21 H11 2.94(3) no . 1_545
H21 H12 3.23(3) no . 1_545
H21 H13 3.57(3) no . 1_545
H22 C8 3.17(2) no . 2_556
H22 C12 2.946(19) no . 1_545
H22 H2 3.11(3) no . 3_745
H22 H7 2.83(3) no . 2_556
H22 H8 2.62(3) no . 2_556
H22 H11 2.64(3) no . 1_545
H22 H12 2.99(3) no . 1_545
H22 H13 2.63(3) no . 1_545

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZOxetanEpox
_database_code_depnum_ccdc_archive 'CCDC 2067500'
loop_
_audit_author_name
_audit_author_address
'Yasushi KAWAI'
;Nagahama Institute of BioScience and Technology
Japan
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C15 H23 Cl O2'
_chemical_formula_moiety         'C15 H23 Cl O2'
_chemical_formula_weight         270.80
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.336(2)
_cell_length_b                   12.665(4)
_cell_length_c                   12.308(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.355(14)
_cell_angle_gamma                90.0000
_cell_volume                     1409.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10881
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584.00
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_T_max  0.974

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      103
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            11200
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_theta_max         25.300
_diffrn_reflns_theta_min         3.217
_diffrn_reflns_theta_full        25.300
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2564
_reflns_number_gt                2175
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0904
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         2564
_refine_ls_number_parameters     255
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0440P)²+0.7310P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.49929(5) 0.45925(3) 0.25847(4) 0.02956(16) Uani 1 4 d . . .
O1 O 0.09687(12) 0.32297(9) 0.33869(10) 0.0213(3) Uani 1 4 d . . .
O2 O 0.07422(12) 0.13096(10) 0.46878(10) 0.0232(3) Uani 1 4 d . . .
C1 C 0.16899(18) 0.25158(13) 0.27650(13) 0.0174(3) Uani 1 4 d . . .
C2 C 0.03957(19) 0.19995(14) 0.19155(14) 0.0214(4) Uani 1 4 d . . .
C3 C -0.05335(19) 0.28820(15) 0.32729(17) 0.0259(4) Uani 1 4 d . . .
C4 C -0.06176(19) 0.18032(15) 0.27178(15) 0.0239(4) Uani 1 4 d . . .
C5 C 0.00452(19) 0.09504(15) 0.35581(14) 0.0221(4) Uani 1 4 d . . .
C6 C 0.16623(18) 0.08898(13) 0.39942(14) 0.0191(4) Uani 1 4 d . . .
C7 C 0.26074(17) 0.16860(13) 0.35576(13) 0.0158(3) Uani 1 4 d . . .
C8 C 0.37653(19) 0.22316(14) 0.44832(14) 0.0184(4) Uani 1 4 d . . .
C9 C 0.48413(18) 0.29434(13) 0.40375(14) 0.0184(4) Uani 1 4 d . . .
C10 C 0.38697(18) 0.37197(13) 0.32138(14) 0.0192(4) Uani 1 4 d . . .
C11 C 0.27204(19) 0.31969(14) 0.22770(14) 0.0189(4) Uani 1 4 d . . .
C12 C 0.0735(2) 0.10427(16) 0.12771(16) 0.0263(4) Uani 1 4 d . . .
C13 C 0.2392(2) -0.01407(15) 0.44183(17) 0.0253(4) Uani 1 4 d . . .
C14 C 0.5830(2) 0.35339(16) 0.50348(17) 0.0283(4) Uani 1 4 d . . .
C15 C 0.5817(2) 0.22870(15) 0.34614(18) 0.0267(4) Uani 1 4 d . . .
H1 H -0.005(2) 0.2516(15) 0.1405(16) 0.019(5) Uiso 1 4 d . . .
H2 H -0.121(2) 0.3401(16) 0.2794(17) 0.026(5) Uiso 1 4 d . . .
H3 H -0.0707(19) 0.2852(14) 0.4005(16) 0.014(4) Uiso 1 4 d . . .
H4 H -0.162(2) 0.1609(16) 0.2299(16) 0.026(5) Uiso 1 4 d . . .
H5 H -0.049(2) 0.0313(16) 0.3533(17) 0.025(5) Uiso 1 4 d . . .
H6 H 0.3136(18) 0.1283(13) 0.3083(14) 0.013(4) Uiso 1 4 d . . .
H7 H 0.324(2) 0.2661(16) 0.4926(16) 0.024(5) Uiso 1 4 d . . .
H8 H 0.435(2) 0.1722(16) 0.4970(17) 0.025(5) Uiso 1 4 d . . .
H9 H 0.335(2) 0.4214(15) 0.3622(15) 0.018(4) Uiso 1 4 d . . .
H10 H 0.322(2) 0.2752(16) 0.1840(17) 0.026(5) Uiso 1 4 d . . .
H11 H 0.213(2) 0.3718(16) 0.1801(17) 0.029(5) Uiso 1 4 d . . .
H12 H -0.019(2) 0.0771(18) 0.0793(19) 0.039(6) Uiso 1 4 d . . .
H13 H 0.119(2) 0.0461(17) 0.1771(18) 0.031(5) Uiso 1 4 d . . .
H14 H 0.140(2) 0.1222(16) 0.0823(18) 0.031(5) Uiso 1 4 d . . .
H15 H 0.276(2) -0.0487(17) 0.3835(19) 0.034(6) Uiso 1 4 d . . .
H16 H 0.170(2) -0.0612(17) 0.4639(18) 0.032(5) Uiso 1 4 d . . .
H17 H 0.323(2) -0.0019(17) 0.507(2) 0.036(6) Uiso 1 4 d . . .
H18 H 0.652(3) 0.3981(19) 0.4799(19) 0.042(6) Uiso 1 4 d . . .
H19 H 0.524(2) 0.3936(17) 0.5431(18) 0.033(6) Uiso 1 4 d . . .
H20 H 0.637(2) 0.3008(16) 0.5534(18) 0.029(5) Uiso 1 4 d . . .
H21 H 0.525(2) 0.1877(17) 0.2783(19) 0.034(6) Uiso 1 4 d . . .
H22 H 0.637(2) 0.1810(16) 0.3994(18) 0.028(5) Uiso 1 4 d . . .
H23 H 0.651(2) 0.2764(17) 0.3201(18) 0.033(6) Uiso 1 4 d . . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 C10 1.8231(19) yes . .
O1 C1 1.453(2) yes . .
O1 C3 1.443(2) yes . .
O2 C5 1.454(2) yes . .
O2 C6 1.454(2) yes . .
C1 C2 1.534(2) yes . .
C1 C7 1.541(2) yes . .
C1 C11 1.522(3) yes . .
C2 C4 1.548(3) yes . .
C2 C12 1.520(3) yes . .
C3 C4 1.521(3) yes . .
C4 C5 1.517(3) yes . .
C5 C6 1.474(2) yes . .
C6 C7 1.523(2) yes . .
C6 C13 1.505(2) yes . .
C7 C8 1.528(2) yes . .
C8 C9 1.548(3) yes . .
C9 C10 1.537(2) yes . .
C9 C14 1.535(2) yes . .
C9 C15 1.531(3) yes . .
C10 C11 1.518(2) yes . .
C2 H1 0.931(18) no . .
C3 H2 0.997(19) no . .
C3 H3 0.96(2) no . .
C4 H4 0.985(19) no . .
C5 H5 0.95(2) no . .
C7 H6 0.994(19) no . .
C8 H7 0.98(2) no . .
C8 H8 0.953(19) no . .
C10 H9 1.00(2) no . .
C11 H10 0.97(2) no . .
C11 H11 0.960(19) no . .
C12 H12 0.98(2) no . .
C12 H13 0.98(2) no . .
C12 H14 0.96(2) no . .
C13 H15 0.97(2) no . .
C13 H16 0.97(2) no . .
C13 H17 0.98(2) no . .
C14 H18 0.96(3) no . .
C14 H19 0.97(2) no . .
C14 H20 0.96(2) no . .
C15 H21 1.02(2) no . .
C15 H22 0.945(19) no . .
C15 H23 0.99(2) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 O1 C3 108.96(13) yes . . .
C5 O2 C6 60.90(11) yes . . .
O1 C1 C2 103.57(13) yes . . .
O1 C1 C7 110.38(13) yes . . .
O1 C1 C11 106.02(13) yes . . .
C2 C1 C7 111.16(13) yes . . .
C2 C1 C11 116.14(14) yes . . .
C7 C1 C11 109.25(13) yes . . .
C1 C2 C4 97.84(13) yes . . .
C1 C2 C12 117.54(15) yes . . .
C4 C2 C12 116.13(16) yes . . .
O1 C3 C4 104.98(15) yes . . .
C2 C4 C3 99.83(15) yes . . .
C2 C4 C5 109.80(15) yes . . .
C3 C4 C5 111.49(15) yes . . .
O2 C5 C4 116.06(15) yes . . .
O2 C5 C6 59.53(10) yes . . .
C4 C5 C6 119.56(16) yes . . .
O2 C6 C5 59.58(11) yes . . .
O2 C6 C7 116.33(14) yes . . .
O2 C6 C13 113.34(15) yes . . .
C5 C6 C7 117.90(14) yes . . .
C5 C6 C13 120.43(15) yes . . .
C7 C6 C13 116.40(15) yes . . .
C1 C7 C6 113.27(13) yes . . .
C1 C7 C8 110.07(13) yes . . .
C6 C7 C8 113.65(14) yes . . .
C7 C8 C9 113.62(14) yes . . .
C8 C9 C10 106.12(13) yes . . .
C8 C9 C14 108.36(15) yes . . .
C8 C9 C15 111.15(14) yes . . .
C10 C9 C14 110.83(14) yes . . .
C10 C9 C15 111.32(15) yes . . .
C14 C9 C15 109.01(15) yes . . .
Cl1 C10 C9 111.13(12) yes . . .
Cl1 C10 C11 108.33(12) yes . . .
C9 C10 C11 114.36(14) yes . . .
C1 C11 C10 110.14(14) yes . . .
C1 C2 H1 107.9(11) no . . .
C4 C2 H1 107.5(13) no . . .
C12 C2 H1 109.1(12) no . . .
O1 C3 H2 108.3(12) no . . .
O1 C3 H3 108.0(10) no . . .
C4 C3 H2 111.9(11) no . . .
C4 C3 H3 112.7(10) no . . .
H2 C3 H3 110.7(16) no . . .
C2 C4 H4 111.2(13) no . . .
C3 C4 H4 113.3(12) no . . .
C5 C4 H4 110.7(12) no . . .
O2 C5 H5 113.9(12) no . . .
C4 C5 H5 117.4(11) no . . .
C6 C5 H5 117.1(12) no . . .
C1 C7 H6 104.9(10) no . . .
C6 C7 H6 106.4(10) no . . .
C8 C7 H6 107.9(9) no . . .
C7 C8 H7 107.8(10) no . . .
C7 C8 H8 110.5(12) no . . .
C9 C8 H7 109.3(12) no . . .
C9 C8 H8 107.3(13) no . . .
H7 C8 H8 108.1(17) no . . .
Cl1 C10 H9 103.5(11) no . . .
C9 C10 H9 110.4(10) no . . .
C11 C10 H9 108.5(9) no . . .
C1 C11 H10 109.0(12) no . . .
C1 C11 H11 108.0(13) no . . .
C10 C11 H10 109.1(11) no . . .
C10 C11 H11 110.7(12) no . . .
H10 C11 H11 109.9(18) no . . .
C2 C12 H12 109.1(14) no . . .
C2 C12 H13 113.1(13) no . . .
C2 C12 H14 111.1(13) no . . .
H12 C12 H13 107.2(17) no . . .
H12 C12 H14 109.3(19) no . . .
H13 C12 H14 106.8(18) no . . .
C6 C13 H15 110.3(13) no . . .
C6 C13 H16 110.9(12) no . . .
C6 C13 H17 110.3(13) no . . .
H15 C13 H16 107.9(19) no . . .
H15 C13 H17 109.1(19) no . . .
H16 C13 H17 108.2(18) no . . .
C9 C14 H18 111.3(13) no . . .
C9 C14 H19 110.9(12) no . . .
C9 C14 H20 106.8(12) no . . .
H18 C14 H19 111(2) no . . .
H18 C14 H20 108.4(19) no . . .
H19 C14 H20 108.6(19) no . . .
C9 C15 H21 114.0(13) no . . .
C9 C15 H22 108.1(14) no . . .
C9 C15 H23 109.1(13) no . . .
H21 C15 H22 109.1(17) no . . .
H21 C15 H23 107.2(18) no . . .
H22 C15 H23 109.1(17) no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 O1 C3 C4 9.77(16) no . . . .
C3 O1 C1 C2 21.63(15) no . . . .
C3 O1 C1 C7 -97.42(13) no . . . .
C3 O1 C1 C11 144.38(11) no . . . .
C5 O2 C6 C5 0.00(9) no . . . .
C5 O2 C6 C7 108.35(14) no . . . .
C5 O2 C6 C13 -112.73(14) no . . . .
C6 O2 C5 C4 -110.45(16) no . . . .
C6 O2 C5 C6 0.00(8) no . . . .
O1 C1 C2 C4 -42.99(13) no . . . .
O1 C1 C2 C12 -167.96(12) no . . . .
O1 C1 C7 C6 69.89(15) no . . . .
O1 C1 C7 C8 -58.58(16) no . . . .
O1 C1 C11 C10 61.27(14) no . . . .
C2 C1 C7 C6 -44.45(18) no . . . .
C2 C1 C7 C8 -172.91(13) no . . . .
C7 C1 C2 C4 75.53(15) no . . . .
C7 C1 C2 C12 -49.4(2) no . . . .
C2 C1 C11 C10 175.65(13) no . . . .
C11 C1 C2 C4 -158.76(13) no . . . .
C11 C1 C2 C12 76.27(18) no . . . .
C7 C1 C11 C10 -57.67(17) no . . . .
C11 C1 C7 C6 -173.91(12) no . . . .
C11 C1 C7 C8 57.62(17) no . . . .
C1 C2 C4 C3 47.74(13) no . . . .
C1 C2 C4 C5 -69.49(15) no . . . .
C12 C2 C4 C3 173.72(12) no . . . .
C12 C2 C4 C5 56.48(17) no . . . .
O1 C3 C4 C2 -36.61(15) no . . . .
O1 C3 C4 C5 79.35(17) no . . . .
C2 C4 C5 O2 104.49(16) no . . . .
C2 C4 C5 C6 36.3(2) no . . . .
C3 C4 C5 O2 -5.2(2) no . . . .
C3 C4 C5 C6 -73.4(2) no . . . .
O2 C5 C6 O2 0.00(6) no . . . .
O2 C5 C6 C7 -105.73(15) no . . . .
O2 C5 C6 C13 100.83(16) no . . . .
C4 C5 C6 O2 104.61(17) no . . . .
C4 C5 C6 C7 -1.1(2) no . . . .
C4 C5 C6 C13 -154.55(15) no . . . .
O2 C6 C7 C1 -63.33(16) no . . . .
O2 C6 C7 C8 63.26(16) no . . . .
C5 C6 C7 C1 4.5(2) no . . . .
C5 C6 C7 C8 131.09(14) no . . . .
C13 C6 C7 C1 159.00(13) no . . . .
C13 C6 C7 C8 -74.40(18) no . . . .
C1 C7 C8 C9 -58.38(18) no . . . .
C6 C7 C8 C9 173.36(12) no . . . .
C7 C8 C9 C10 54.85(17) no . . . .
C7 C8 C9 C14 173.92(12) no . . . .
C7 C8 C9 C15 -66.31(16) no . . . .
C8 C9 C10 Cl1 -178.36(11) no . . . .
C8 C9 C10 C11 -55.33(18) no . . . .
C14 C9 C10 Cl1 64.21(18) no . . . .
C14 C9 C10 C11 -172.76(14) no . . . .
C15 C9 C10 Cl1 -57.30(16) no . . . .
C15 C9 C10 C11 65.73(18) no . . . .
Cl1 C10 C11 C1 -176.23(9) no . . . .
C9 C10 C11 C1 59.24(19) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 C14 3.215(2) no . .
Cl1 C15 3.142(2) no . .
O1 O2 2.9478(19) no . .
O1 C5 3.035(2) no . .
O1 C6 3.085(2) no . .
O1 C8 2.914(2) no . .
O1 C9 3.523(2) no . .
O1 C10 2.838(2) no . .
O2 C1 3.123(2) no . .
O2 C2 3.459(2) no . .
O2 C3 2.718(2) no . .
O2 C8 3.122(2) no . .
C1 C5 2.826(3) no . .
C1 C9 3.020(2) no . .
C2 C6 2.902(2) no . .
C3 C6 3.233(3) no . .
C3 C7 3.241(3) no . .
C3 C11 3.569(3) no . .
C4 C7 2.935(2) no . .
C5 C12 3.034(3) no . .
C6 C12 3.246(3) no . .
C7 C10 2.907(2) no . .
C7 C12 3.028(2) no . .
C7 C15 3.122(3) no . .
C8 C11 2.917(2) no . .
C8 C13 3.260(3) no . .
C11 C12 3.356(3) no . .
C11 C15 3.118(3) no . .
O2 C2 3.556(2) no . 4_555
O2 C11 3.322(2) no . 4_555
C2 O2 3.556(2) no . 4_554
C3 C15 3.553(3) no . 1_455
C11 O2 3.322(2) no . 4_554
C15 C3 3.553(3) no . 1_655
Cl1 H10 2.874(19) no . .
Cl1 H11 2.831(19) no . .
Cl1 H18 2.85(2) no . .
Cl1 H19 3.55(2) no . .
Cl1 H21 3.45(2) no . .
Cl1 H23 2.72(2) no . .
O1 H1 2.554(18) no . .
O1 H4 3.203(19) no . .
O1 H6 3.269(18) no . .
O1 H7 2.572(17) no . .
O1 H9 2.506(18) no . .
O1 H10 3.22(2) no . .
O1 H11 2.53(2) no . .
O2 H3 2.406(17) no . .
O2 H4 3.233(18) no . .
O2 H6 3.33(2) no . .
O2 H7 2.85(2) no . .
O2 H8 3.34(2) no . .
O2 H15 3.28(2) no . .
O2 H16 2.60(2) no . .
O2 H17 2.81(2) no . .
C1 H2 2.94(2) no . .
C1 H3 3.04(2) no . .
C1 H4 3.22(2) no . .
C1 H7 2.701(18) no . .
C1 H8 3.345(18) no . .
C1 H9 2.709(18) no . .
C1 H12 3.43(2) no . .
C1 H13 2.86(2) no . .
C1 H14 2.86(2) no . .
C1 H21 3.41(2) no . .
C2 H2 2.71(2) no . .
C2 H3 3.19(2) no . .
C2 H5 3.17(2) no . .
C2 H6 2.759(16) no . .
C2 H10 2.83(2) no . .
C2 H11 2.74(2) no . .
C3 H1 2.49(2) no . .
C3 H5 3.27(2) no . .
C3 H11 3.58(2) no . .
C4 H6 3.484(17) no . .
C4 H12 2.82(2) no . .
C4 H13 2.84(2) no . .
C4 H14 3.42(2) no . .
C5 H1 3.29(2) no . .
C5 H2 3.37(2) no . .
C5 H3 2.605(18) no . .
C5 H6 3.112(19) no . .
C5 H12 3.36(2) no . .
C5 H13 2.75(2) no . .
C5 H15 3.07(2) no . .
C5 H16 2.66(2) no . .
C5 H17 3.33(2) no . .
C6 H3 3.329(18) no . .
C6 H4 3.380(18) no . .
C6 H7 2.771(19) no . .
C6 H8 2.710(18) no . .
C6 H13 2.72(2) no . .
C7 H1 3.321(17) no . .
C7 H3 3.593(19) no . .
C7 H5 3.37(2) no . .
C7 H9 3.273(19) no . .
C7 H10 2.69(2) no . .
C7 H11 3.32(2) no . .
C7 H13 2.75(2) no . .
C7 H14 3.33(2) no . .
C7 H15 2.77(2) no . .
C7 H16 3.39(2) no . .
C7 H17 2.82(2) no . .
C7 H21 2.86(2) no . .
C7 H22 3.42(2) no . .
C8 H9 2.715(18) no . .
C8 H10 3.23(2) no . .
C8 H17 3.01(2) no . .
C8 H18 3.35(2) no . .
C8 H19 2.67(2) no . .
C8 H20 2.645(19) no . .
C8 H21 2.81(2) no . .
C8 H22 2.70(2) no . .
C8 H23 3.39(2) no . .
C9 H6 2.722(16) no . .
C9 H10 2.763(19) no . .
C9 H11 3.389(18) no . .
C10 H6 3.157(17) no . .
C10 H7 2.68(2) no . .
C10 H8 3.29(2) no . .
C10 H18 2.77(2) no . .
C10 H19 2.73(2) no . .
C10 H20 3.334(19) no . .
C10 H21 2.78(2) no . .
C10 H22 3.33(2) no . .
C10 H23 2.75(2) no . .
C11 H1 2.687(18) no . .
C11 H6 2.612(17) no . .
C11 H7 3.25(2) no . .
C11 H14 3.14(2) no . .
C11 H21 2.83(2) no . .
C11 H23 3.48(2) no . .
C12 H4 2.88(2) no . .
C12 H5 3.38(2) no . .
C12 H6 2.755(15) no . .
C12 H10 3.123(19) no . .
C13 H5 2.705(19) no . .
C13 H6 2.646(18) no . .
C13 H8 2.96(2) no . .
C13 H13 3.26(2) no . .
C14 H7 2.63(2) no . .
C14 H8 2.67(2) no . .
C14 H9 2.668(16) no . .
C14 H21 3.41(2) no . .
C14 H22 2.64(2) no . .
C14 H23 2.67(2) no . .
C15 H6 2.742(17) no . .
C15 H7 3.38(2) no . .
C15 H8 2.67(2) no . .
C15 H9 3.392(19) no . .
C15 H10 2.795(18) no . .
C15 H18 2.69(2) no . .
C15 H19 3.34(2) no . .
C15 H20 2.64(2) no . .
H1 H2 2.50(3) no . .
H1 H3 3.43(3) no . .
H1 H4 2.34(3) no . .
H1 H6 3.54(2) no . .
H1 H10 2.98(3) no . .
H1 H11 2.49(3) no . .
H1 H12 2.33(3) no . .
H1 H13 2.84(3) no . .
H1 H14 2.35(3) no . .
H2 H4 2.36(3) no . .
H3 H4 2.59(3) no . .
H3 H5 3.28(3) no . .
H3 H7 3.59(2) no . .
H4 H5 2.31(3) no . .
H4 H12 2.75(3) no . .
H4 H13 3.21(3) no . .
H5 H12 3.50(3) no . .
H5 H13 2.99(3) no . .
H5 H15 3.13(3) no . .
H5 H16 2.46(3) no . .
H5 H17 3.54(3) no . .
H6 H7 2.84(3) no . .
H6 H8 2.38(2) no . .
H6 H10 2.42(3) no . .
H6 H11 3.49(3) no . .
H6 H13 2.35(2) no . .
H6 H14 2.85(3) no . .
H6 H15 2.48(3) no . .
H6 H16 3.53(3) no . .
H6 H17 2.94(3) no . .
H6 H21 2.22(3) no . .
H6 H22 3.02(3) no . .
H7 H9 2.56(3) no . .
H7 H17 3.40(3) no . .
H7 H18 3.53(3) no . .
H7 H19 2.43(3) no . .
H7 H20 2.87(3) no . .
H7 H22 3.56(3) no . .
H8 H9 3.58(3) no . .
H8 H15 3.31(3) no . .
H8 H17 2.46(3) no . .
H8 H18 3.55(3) no . .
H8 H19 2.94(3) no . .
H8 H20 2.46(3) no . .
H8 H21 3.02(3) no . .
H8 H22 2.48(3) no . .
H8 H23 3.57(3) no . .
H9 H10 2.85(3) no . .
H9 H11 2.33(3) no . .
H9 H18 2.97(3) no . .
H9 H19 2.50(3) no . .
H9 H20 3.54(3) no . .
H10 H13 3.45(3) no . .
H10 H14 2.67(3) no . .
H10 H21 2.25(3) no . .
H10 H23 3.11(3) no . .
H11 H14 3.39(3) no . .
H13 H15 2.86(3) no . .
H18 H22 2.91(3) no . .
H18 H23 2.50(3) no . .
H19 H22 3.52(3) no . .
H19 H23 3.57(3) no . .
H20 H21 3.58(3) no . .
H20 H22 2.43(3) no . .
H20 H23 2.92(3) no . .
Cl1 H6 3.004(18) no . 2_655
Cl1 H8 3.54(2) no . 4_554
Cl1 H15 3.05(3) no . 2_655
Cl1 H17 3.17(2) no . 4_554
Cl1 H19 3.12(2) no . 3_666
Cl1 H21 2.93(2) no . 2_655
Cl1 H22 3.47(2) no . 2_655
O1 H5 3.50(2) no . 2_555
O1 H12 3.50(2) no . 2_555
O1 H13 3.45(2) no . 2_555
O1 H14 3.01(2) no . 4_555
O2 H1 2.83(2) no . 4_555
O2 H5 3.05(2) no . 3_556
O2 H10 3.277(18) no . 4_555
O2 H11 2.603(19) no . 4_555
O2 H14 3.42(2) no . 4_555
O2 H16 2.76(2) no . 3_556
C2 H3 3.478(19) no . 4_554
C3 H12 3.49(2) no . 4_555
C3 H13 3.32(2) no . 2_555
C3 H14 3.40(2) no . 4_555
C3 H15 3.55(2) no . 2_555
C3 H22 3.50(2) no . 1_455
C3 H23 2.75(2) no . 1_455
C4 H20 3.382(19) no . 4_454
C4 H22 3.55(2) no . 1_455
C4 H23 3.14(2) no . 1_455
C5 H11 3.45(2) no . 2_545
C5 H16 3.09(2) no . 3_556
C6 H11 3.41(2) no . 4_555
C8 H10 3.07(2) no . 4_555
C10 H19 3.41(2) no . 3_666
C11 H5 3.39(2) no . 2_555
C11 H7 3.24(2) no . 4_554
C11 H8 3.54(2) no . 4_554
C12 H2 3.53(2) no . 2_545
C12 H3 3.118(18) no . 4_554
C12 H7 3.59(2) no . 4_554
C12 H12 3.37(2) no . 3_555
C13 H2 3.248(19) no . 2_545
C13 H5 3.43(2) no . 3_556
C13 H8 3.56(2) no . 3_656
C13 H11 3.50(2) no . 4_555
C13 H22 2.92(2) no . 3_656
C14 H4 3.188(18) no . 4_655
C14 H9 3.290(18) no . 3_666
C14 H19 3.36(2) no . 3_666
C14 H21 3.60(2) no . 4_555
C15 H2 3.39(2) no . 1_655
C15 H3 3.227(17) no . 1_655
C15 H4 3.19(2) no . 1_655
C15 H16 3.56(2) no . 3_656
C15 H17 3.39(2) no . 3_656
H1 O2 2.83(2) no . 4_554
H1 H3 2.90(3) no . 4_554
H1 H5 3.58(3) no . 2_555
H1 H15 3.53(3) no . 2_555
H1 H16 2.94(3) no . 2_555
H1 H20 3.31(3) no . 4_454
H2 C12 3.53(2) no . 2_555
H2 C13 3.248(19) no . 2_555
H2 C15 3.39(2) no . 1_455
H2 H5 3.51(3) no . 2_555
H2 H12 3.55(3) no . 2_555
H2 H13 2.66(3) no . 2_555
H2 H15 2.58(3) no . 2_555
H2 H16 3.17(3) no . 2_555
H2 H20 3.59(3) no . 4_454
H2 H23 2.44(3) no . 1_455
H3 C2 3.478(19) no . 4_555
H3 C12 3.118(18) no . 4_555
H3 C15 3.227(17) no . 1_455
H3 H1 2.90(3) no . 4_555
H3 H12 2.76(3) no . 4_555
H3 H13 3.44(3) no . 2_555
H3 H14 2.84(3) no . 4_555
H3 H16 3.53(3) no . 3_556
H3 H18 3.31(3) no . 1_455
H3 H22 3.03(3) no . 1_455
H3 H23 2.55(3) no . 1_455
H4 C14 3.188(18) no . 4_454
H4 C15 3.19(2) no . 1_455
H4 H9 3.49(3) no . 2_545
H4 H18 3.22(3) no . 4_454
H4 H19 3.31(3) no . 4_454
H4 H20 2.54(3) no . 4_454
H4 H21 3.14(3) no . 1_455
H4 H22 3.14(3) no . 1_455
H4 H23 2.72(3) no . 1_455
H5 O1 3.50(2) no . 2_545
H5 O2 3.05(2) no . 3_556
H5 C11 3.39(2) no . 2_545
H5 C13 3.43(2) no . 3_556
H5 H1 3.58(3) no . 2_545
H5 H2 3.51(3) no . 2_545
H5 H5 3.59(3) no . 3_556
H5 H9 3.55(2) no . 2_545
H5 H11 2.51(3) no . 2_545
H5 H16 2.78(3) no . 3_556
H5 H17 3.43(3) no . 3_556
H6 Cl1 3.004(18) no . 2_645
H7 C11 3.24(2) no . 4_555
H7 C12 3.59(2) no . 4_555
H7 H10 2.42(3) no . 4_555
H7 H11 3.26(3) no . 4_555
H7 H14 2.67(3) no . 4_555
H7 H21 3.60(3) no . 4_555
H8 Cl1 3.54(2) no . 4_555
H8 C11 3.54(2) no . 4_555
H8 C13 3.56(2) no . 3_656
H8 H10 2.84(3) no . 4_555
H8 H11 3.46(3) no . 4_555
H8 H15 3.15(3) no . 3_656
H8 H17 3.14(3) no . 3_656
H9 C14 3.290(18) no . 3_666
H9 H4 3.49(3) no . 2_555
H9 H5 3.55(2) no . 2_555
H9 H18 2.98(3) no . 3_666
H9 H19 2.79(3) no . 3_666
H10 O2 3.277(18) no . 4_554
H10 C8 3.07(2) no . 4_554
H10 H7 2.42(3) no . 4_554
H10 H8 2.84(3) no . 4_554
H10 H19 3.57(3) no . 4_554
H11 O2 2.603(19) no . 4_554
H11 C5 3.45(2) no . 2_555
H11 C6 3.41(2) no . 4_554
H11 C13 3.50(2) no . 4_554
H11 H5 2.51(3) no . 2_555
H11 H7 3.26(3) no . 4_554
H11 H8 3.46(3) no . 4_554
H11 H16 3.53(3) no . 4_554
H11 H17 3.06(3) no . 4_554
H12 O1 3.50(2) no . 2_545
H12 C3 3.49(2) no . 4_554
H12 C12 3.37(2) no . 3_555
H12 H2 3.55(3) no . 2_545
H12 H3 2.76(3) no . 4_554
H12 H12 2.85(3) no . 3_555
H12 H13 3.44(3) no . 3_555
H12 H14 3.24(3) no . 3_555
H12 H18 3.02(3) no . 4_454
H12 H20 3.50(3) no . 4_454
H13 O1 3.45(2) no . 2_545
H13 C3 3.32(2) no . 2_545
H13 H2 2.66(3) no . 2_545
H13 H3 3.44(3) no . 2_545
H13 H12 3.44(3) no . 3_555
H14 O1 3.01(2) no . 4_554
H14 O2 3.42(2) no . 4_554
H14 C3 3.40(2) no . 4_554
H14 H3 2.84(3) no . 4_554
H14 H7 2.67(3) no . 4_554
H14 H12 3.24(3) no . 3_555
H15 Cl1 3.05(3) no . 2_645
H15 C3 3.55(2) no . 2_545
H15 H1 3.53(3) no . 2_545
H15 H2 2.58(3) no . 2_545
H15 H8 3.15(3) no . 3_656
H15 H20 3.34(3) no . 3_656
H15 H22 3.09(3) no . 3_656
H15 H23 3.54(3) no . 2_645
H16 O2 2.76(2) no . 3_556
H16 C5 3.09(2) no . 3_556
H16 C15 3.56(2) no . 3_656
H16 H1 2.94(3) no . 2_545
H16 H2 3.17(3) no . 2_545
H16 H3 3.53(3) no . 3_556
H16 H5 2.78(3) no . 3_556
H16 H11 3.53(3) no . 4_555
H16 H20 3.56(3) no . 3_656
H16 H22 2.62(3) no . 3_656
H17 Cl1 3.17(2) no . 4_555
H17 C15 3.39(2) no . 3_656
H17 H5 3.43(3) no . 3_556
H17 H8 3.14(3) no . 3_656
H17 H11 3.06(3) no . 4_555
H17 H17 3.36(3) no . 3_656
H17 H21 3.56(3) no . 3_656
H17 H22 2.53(3) no . 3_656
H18 H3 3.31(3) no . 1_655
H18 H4 3.22(3) no . 4_655
H18 H9 2.98(3) no . 3_666
H18 H12 3.02(3) no . 4_655
H18 H19 3.09(3) no . 3_666
H19 Cl1 3.12(2) no . 3_666
H19 C10 3.41(2) no . 3_666
H19 C14 3.36(2) no . 3_666
H19 H4 3.31(3) no . 4_655
H19 H9 2.79(3) no . 3_666
H19 H10 3.57(3) no . 4_555
H19 H18 3.09(3) no . 3_666
H19 H19 2.89(3) no . 3_666
H19 H21 3.07(3) no . 4_555
H20 C4 3.382(19) no . 4_655
H20 H1 3.31(3) no . 4_655
H20 H2 3.59(3) no . 4_655
H20 H4 2.54(3) no . 4_655
H20 H12 3.50(3) no . 4_655
H20 H15 3.34(3) no . 3_656
H20 H16 3.56(3) no . 3_656
H20 H21 3.20(3) no . 4_555
H20 H23 3.40(3) no . 4_555
H21 Cl1 2.93(2) no . 2_645
H21 C14 3.60(2) no . 4_554
H21 H4 3.14(3) no . 1_655
H21 H7 3.60(3) no . 4_554
H21 H17 3.56(3) no . 3_656
H21 H19 3.07(3) no . 4_554
H21 H20 3.20(3) no . 4_554
H22 Cl1 3.47(2) no . 2_645
H22 C3 3.50(2) no . 1_655
H22 C4 3.55(2) no . 1_655
H22 C13 2.92(2) no . 3_656
H22 H3 3.03(3) no . 1_655
H22 H4 3.14(3) no . 1_655
H22 H15 3.09(3) no . 3_656
H22 H16 2.62(3) no . 3_656
H22 H17 2.53(3) no . 3_656
H23 C3 2.75(2) no . 1_655
H23 C4 3.14(2) no . 1_655
H23 H2 2.44(3) no . 1_655
H23 H3 2.55(3) no . 1_655
H23 H4 2.72(3) no . 1_655
H23 H15 3.54(3) no . 2_655
H23 H20 3.40(3) no . 4_554

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZerHCl2
_database_code_depnum_ccdc_archive 'CCDC 2067496'
loop_
_audit_author_name
_audit_author_address
'Yasushi Kawai'
;Nagahama Institute of BioScience and Technology
Japan
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C15 H23 Cl O'
_chemical_formula_moiety         'C15 H23 Cl O'
_chemical_formula_weight         254.80
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   5.702(4)
_cell_length_b                   17.711(8)
_cell_length_c                   14.235(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.834(19)
_cell_angle_gamma                90.0000
_cell_volume                     1432.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10914
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552.00
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_T_max  0.988

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            11353
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2589
_reflns_number_gt                2223
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1136
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         2586
_refine_ls_number_parameters     246
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0650P)²+0.3267P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 -0.03812(9) 0.02213(2) 0.30061(3) 0.03058(18) Uani 1.0 4 d . . .
O1 O 0.6568(3) 0.18555(7) 0.40089(9) 0.0258(4) Uani 1.0 4 d . . .
C1 C 0.4494(3) 0.17553(9) 0.41107(11) 0.0187(4) Uani 1.0 4 d . . .
C2 C 0.3337(4) 0.09842(9) 0.39337(12) 0.0209(4) Uani 1.0 4 d . . .
C3 C 0.1319(4) 0.10900(10) 0.31668(12) 0.0210(4) Uani 1.0 4 d . . .
C4 C 0.2119(4) 0.13301(10) 0.22088(12) 0.0238(4) Uani 1.0 4 d . . .
C5 C 0.0370(4) 0.18653(11) 0.16573(12) 0.0256(5) Uani 1.0 4 d . . .
C6 C 0.0864(4) 0.26811(10) 0.19221(11) 0.0219(4) Uani 1.0 4 d . . .
C7 C -0.0359(4) 0.30401(10) 0.25426(12) 0.0218(4) Uani 1.0 4 d . . .
C8 C 0.0261(4) 0.37885(10) 0.30015(12) 0.0229(4) Uani 1.0 4 d . . .
C9 C 0.1389(3) 0.36992(9) 0.40420(12) 0.0183(4) Uani 1.0 4 d . . .
C10 C 0.3154(3) 0.30658(9) 0.40315(11) 0.0180(4) Uani 1.0 4 d . . .
C11 C 0.2910(3) 0.23727(9) 0.43607(11) 0.0186(4) Uani 1.0 4 d . . .
C12 C 0.2556(4) 0.06773(11) 0.48645(14) 0.0263(5) Uani 1.0 4 d . . .
C13 C 0.2959(4) 0.30117(12) 0.14903(14) 0.0280(5) Uani 1.0 4 d . . .
C14 C -0.0528(4) 0.35358(10) 0.47045(13) 0.0220(4) Uani 1.0 4 d . . .
C15 C 0.2650(4) 0.44335(10) 0.43422(14) 0.0249(4) Uani 1.0 4 d . . .
H1 H 0.451(4) 0.0679(11) 0.3706(13) 0.015(5) Uiso 1.0 4 d . . .
H2 H 0.021(4) 0.1415(11) 0.3390(14) 0.019(5) Uiso 1.0 4 d . . .
H3 H 0.367(5) 0.1577(12) 0.2314(15) 0.027(6) Uiso 1.0 4 d . . .
H4 H 0.238(4) 0.0873(13) 0.1841(15) 0.028(6) Uiso 1.0 4 d . . .
H5 H -0.115(4) 0.1728(12) 0.1777(14) 0.021(5) Uiso 1.0 4 d . . .
H6 H 0.056(4) 0.1811(12) 0.0976(16) 0.027(6) Uiso 1.0 4 d . . .
H7 H -0.161(4) 0.2760(12) 0.2769(14) 0.019(5) Uiso 1.0 4 d . . .
H8 H 0.141(4) 0.4072(12) 0.2637(14) 0.023(5) Uiso 1.0 4 d . . .
H9 H -0.113(4) 0.4105(13) 0.3038(14) 0.027(6) Uiso 1.0 4 d . . .
H10 H 0.454(4) 0.3157(12) 0.3689(15) 0.025(6) Uiso 1.0 4 d . . .
H11 H 0.162(4) 0.2259(12) 0.4662(14) 0.020(5) Uiso 1.0 4 d . . .
H12 H 0.219(5) 0.0180(15) 0.4805(17) 0.038(7) Uiso 1.0 4 d . . .
H13 H 0.379(4) 0.0756(12) 0.5369(16) 0.030(6) Uiso 1.0 4 d . . .
H14 H 0.119(5) 0.0950(13) 0.5060(15) 0.029(6) Uiso 1.0 4 d . . .
H15 H 0.437(5) 0.2730(15) 0.1664(18) 0.045(7) Uiso 1.0 4 d . . .
H16 H 0.273(5) 0.2956(14) 0.0805(19) 0.043(7) Uiso 1.0 4 d . . .
H17 H 0.331(5) 0.3545(15) 0.1664(17) 0.041(7) Uiso 1.0 4 d . . .
H18 H -0.135(5) 0.3082(13) 0.4540(16) 0.028(6) Uiso 1.0 4 d . . .
H19 H -0.161(4) 0.3987(13) 0.4681(15) 0.028(6) Uiso 1.0 4 d . . .
H20 H 0.021(4) 0.3474(12) 0.5354(16) 0.030(6) Uiso 1.0 4 d . . .
H21 H 0.328(4) 0.4404(12) 0.5007(16) 0.028(6) Uiso 1.0 4 d . . .
H22 H 0.391(5) 0.4508(13) 0.3960(16) 0.030(6) Uiso 1.0 4 d . . .
H23 H 0.155(4) 0.4833(13) 0.4297(16) 0.030(6) Uiso 1.0 4 d . . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 C3 1.823(2) yes . .
O1 C1 1.217(3) yes . .
C1 C2 1.528(3) yes . .
C1 C11 1.481(3) yes . .
C2 C3 1.530(3) yes . .
C2 C12 1.533(3) yes . .
C3 C4 1.534(3) yes . .
C4 C5 1.542(3) yes . .
C5 C6 1.514(3) yes . .
C6 C7 1.332(3) yes . .
C6 C13 1.507(3) yes . .
C7 C8 1.507(3) yes . .
C8 C9 1.572(3) yes . .
C9 C10 1.508(3) yes . .
C9 C14 1.530(3) yes . .
C9 C15 1.529(3) yes . .
C10 C11 1.325(3) yes . .
C2 H1 0.94(2) no . .
C3 H2 0.93(2) no . .
C4 H3 0.98(3) no . .
C4 H4 0.98(3) no . .
C5 H5 0.93(3) no . .
C5 H6 0.99(3) no . .
C7 H7 0.95(3) no . .
C8 H8 1.01(3) no . .
C8 H9 0.98(3) no . .
C10 H10 0.98(3) no . .
C11 H11 0.90(3) no . .
C12 H12 0.91(3) no . .
C12 H13 0.97(3) no . .
C12 H14 0.98(3) no . .
C13 H15 0.96(3) no . .
C13 H16 0.98(3) no . .
C13 H17 0.99(3) no . .
C14 H18 0.95(3) no . .
C14 H19 1.01(3) no . .
C14 H20 0.99(3) no . .
C15 H21 0.98(3) no . .
C15 H22 0.95(3) no . .
C15 H23 0.95(3) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 C1 C2 121.41(16) yes . . .
O1 C1 C11 122.68(16) yes . . .
C2 C1 C11 115.83(16) yes . . .
C1 C2 C3 107.26(14) yes . . .
C1 C2 C12 109.10(14) yes . . .
C3 C2 C12 113.85(16) yes . . .
Cl1 C3 C2 110.27(12) yes . . .
Cl1 C3 C4 108.51(12) yes . . .
C2 C3 C4 113.95(16) yes . . .
C3 C4 C5 113.25(16) yes . . .
C4 C5 C6 111.18(15) yes . . .
C5 C6 C7 121.59(18) yes . . .
C5 C6 C13 113.99(16) yes . . .
C7 C6 C13 124.22(17) yes . . .
C6 C7 C8 126.17(18) yes . . .
C7 C8 C9 112.49(14) yes . . .
C8 C9 C10 106.61(14) yes . . .
C8 C9 C14 110.05(15) yes . . .
C8 C9 C15 108.85(14) yes . . .
C10 C9 C14 112.17(14) yes . . .
C10 C9 C15 109.68(15) yes . . .
C14 C9 C15 109.40(15) yes . . .
C9 C10 C11 126.53(17) yes . . .
C1 C11 C10 120.96(17) yes . . .
C1 C2 H1 105.0(12) no . . .
C3 C2 H1 109.9(11) no . . .
C12 C2 H1 111.2(12) no . . .
Cl1 C3 H2 101.3(13) no . . .
C2 C3 H2 108.9(12) no . . .
C4 C3 H2 113.2(12) no . . .
C3 C4 H3 108.5(13) no . . .
C3 C4 H4 108.4(13) no . . .
C5 C4 H3 109.7(13) no . . .
C5 C4 H4 110.9(12) no . . .
H3 C4 H4 105.8(18) no . . .
C4 C5 H5 108.7(13) no . . .
C4 C5 H6 108.7(13) no . . .
C6 C5 H5 111.1(13) no . . .
C6 C5 H6 107.6(12) no . . .
H5 C5 H6 109.5(18) no . . .
C6 C7 H7 115.3(13) no . . .
C8 C7 H7 117.9(13) no . . .
C7 C8 H8 110.8(12) no . . .
C7 C8 H9 111.4(13) no . . .
C9 C8 H8 107.7(12) no . . .
C9 C8 H9 106.1(12) no . . .
H8 C8 H9 108.2(18) no . . .
C9 C10 H10 116.7(12) no . . .
C11 C10 H10 116.4(12) no . . .
C1 C11 H11 119.1(13) no . . .
C10 C11 H11 119.2(13) no . . .
C2 C12 H12 110.2(16) no . . .
C2 C12 H13 110.1(14) no . . .
C2 C12 H14 111.5(13) no . . .
H12 C12 H13 111(2) no . . .
H12 C12 H14 109(2) no . . .
H13 C12 H14 105.2(19) no . . .
C6 C13 H15 111.6(17) no . . .
C6 C13 H16 108.7(16) no . . .
C6 C13 H17 114.8(15) no . . .
H15 C13 H16 104(3) no . . .
H15 C13 H17 106(2) no . . .
H16 C13 H17 111(2) no . . .
C9 C14 H18 111.9(15) no . . .
C9 C14 H19 107.3(13) no . . .
C9 C14 H20 109.2(14) no . . .
H18 C14 H19 111.9(19) no . . .
H18 C14 H20 107.5(19) no . . .
H19 C14 H20 109.1(18) no . . .
C9 C15 H21 110.4(13) no . . .
C9 C15 H22 108.7(14) no . . .
C9 C15 H23 108.8(14) no . . .
H21 C15 H22 109.2(19) no . . .
H21 C15 H23 106.9(19) no . . .
H22 C15 H23 113(2) no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 -121.27(16) no . . . .
O1 C1 C2 C12 114.97(16) no . . . .
O1 C1 C11 C10 35.6(3) no . . . .
C2 C1 C11 C10 -141.24(14) no . . . .
C11 C1 C2 C3 55.58(18) no . . . .
C11 C1 C2 C12 -68.18(17) no . . . .
C1 C2 C3 Cl1 -173.39(12) no . . . .
C1 C2 C3 C4 64.32(17) no . . . .
C12 C2 C3 Cl1 -52.59(18) no . . . .
C12 C2 C3 C4 -174.88(13) no . . . .
Cl1 C3 C4 C5 91.01(14) no . . . .
C2 C3 C4 C5 -145.73(14) no . . . .
C3 C4 C5 C6 87.57(18) no . . . .
C4 C5 C6 C7 -98.6(2) no . . . .
C4 C5 C6 C13 76.34(18) no . . . .
C5 C6 C7 C8 167.21(14) no . . . .
C13 C6 C7 C8 -7.2(3) no . . . .
C6 C7 C8 C9 -102.0(2) no . . . .
C7 C8 C9 C10 44.14(19) no . . . .
C7 C8 C9 C14 -77.74(18) no . . . .
C7 C8 C9 C15 162.38(14) no . . . .
C8 C9 C10 C11 -105.77(17) no . . . .
C14 C9 C10 C11 14.8(3) no . . . .
C15 C9 C10 C11 136.54(16) no . . . .
C9 C10 C11 C1 165.37(14) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 C5 3.534(3) no . .
Cl1 C12 3.116(3) no . .
O1 C3 3.410(3) no . .
O1 C4 3.574(3) no . .
O1 C10 2.898(3) no . .
O1 C12 3.397(3) no . .
C1 C4 3.019(3) no . .
C3 C6 3.327(3) no . .
C3 C11 2.935(3) no . .
C4 C7 3.392(3) no . .
C4 C11 3.573(3) no . .
C4 C13 3.198(3) no . .
C6 C9 3.506(3) no . .
C6 C10 3.244(3) no . .
C7 C10 2.791(3) no . .
C7 C11 3.280(3) no . .
C7 C14 3.209(3) no . .
C8 C11 3.438(3) no . .
C8 C13 3.073(3) no . .
C11 C12 3.098(3) no . .
C11 C14 2.913(3) no . .
O1 C3 3.341(3) no . 1_655
O1 C7 3.528(3) no . 1_655
O1 C13 3.562(3) no . 4_555
O1 C14 3.507(3) no . 1_655
C3 O1 3.341(3) no . 1_455
C7 O1 3.528(3) no . 1_455
C13 O1 3.562(3) no . 4_454
C14 O1 3.507(3) no . 1_455
Cl1 H1 2.996(19) no . .
Cl1 H3 3.53(3) no . .
Cl1 H4 2.65(3) no . .
Cl1 H5 3.20(2) no . .
Cl1 H12 2.84(3) no . .
Cl1 H14 3.25(2) no . .
O1 H1 2.411(19) no . .
O1 H3 2.85(2) no . .
O1 H10 2.60(2) no . .
O1 H11 3.13(3) no . .
O1 H13 3.25(3) no . .
C1 H2 2.64(2) no . .
C1 H3 2.58(2) no . .
C1 H10 2.56(2) no . .
C1 H12 3.27(3) no . .
C1 H13 2.57(3) no . .
C1 H14 2.80(3) no . .
C2 H3 2.55(2) no . .
C2 H4 2.99(2) no . .
C2 H11 2.70(2) no . .
C3 H5 2.59(2) no . .
C3 H6 3.36(3) no . .
C3 H7 3.42(2) no . .
C3 H11 2.96(2) no . .
C3 H12 2.84(3) no . .
C3 H13 3.38(3) no . .
C3 H14 2.71(3) no . .
C4 H1 2.692(18) no . .
C4 H7 3.45(2) no . .
C4 H15 2.93(3) no . .
C4 H16 3.54(3) no . .
C5 H2 2.60(2) no . .
C5 H7 2.57(2) no . .
C5 H15 2.75(3) no . .
C5 H16 2.70(3) no . .
C5 H17 3.41(3) no . .
C6 H2 3.11(2) no . .
C6 H3 2.56(3) no . .
C6 H4 3.32(3) no . .
C6 H8 2.67(2) no . .
C6 H9 3.24(3) no . .
C6 H10 3.25(2) no . .
C7 H2 3.13(2) no . .
C7 H3 3.49(3) no . .
C7 H5 2.59(2) no . .
C7 H6 3.19(3) no . .
C7 H10 3.12(3) no . .
C7 H11 3.42(2) no . .
C7 H15 3.12(3) no . .
C7 H16 3.16(3) no . .
C7 H17 2.68(3) no . .
C7 H18 2.95(3) no . .
C7 H19 3.60(3) no . .
C8 H10 2.79(3) no . .
C8 H17 2.72(3) no . .
C8 H18 2.75(3) no . .
C8 H19 2.72(3) no . .
C8 H20 3.40(3) no . .
C8 H21 3.39(3) no . .
C8 H22 2.71(3) no . .
C8 H23 2.67(3) no . .
C9 H7 2.91(2) no . .
C9 H11 2.70(2) no . .
C10 H2 3.45(2) no . .
C10 H7 3.18(2) no . .
C10 H8 2.79(2) no . .
C10 H9 3.28(3) no . .
C10 H15 3.55(3) no . .
C10 H17 3.48(3) no . .
C10 H18 2.73(3) no . .
C10 H19 3.37(3) no . .
C10 H20 2.73(3) no . .
C10 H21 2.74(3) no . .
C10 H22 2.59(3) no . .
C10 H23 3.29(3) no . .
C11 H1 3.293(19) no . .
C11 H2 2.61(2) no . .
C11 H3 3.30(3) no . .
C11 H7 3.36(2) no . .
C11 H13 3.22(3) no . .
C11 H14 2.91(3) no . .
C11 H18 2.77(3) no . .
C11 H20 2.92(3) no . .
C12 H2 2.725(19) no . .
C12 H11 2.86(2) no . .
C13 H3 2.81(2) no . .
C13 H5 3.32(3) no . .
C13 H6 2.60(2) no . .
C13 H7 3.33(3) no . .
C13 H8 2.68(2) no . .
C13 H10 3.19(2) no . .
C14 H7 3.09(2) no . .
C14 H8 3.37(2) no . .
C14 H9 2.57(2) no . .
C14 H10 3.41(3) no . .
C14 H11 2.58(2) no . .
C14 H21 2.66(3) no . .
C14 H22 3.31(3) no . .
C14 H23 2.67(3) no . .
C15 H8 2.55(2) no . .
C15 H9 2.79(2) no . .
C15 H10 2.70(2) no . .
C15 H18 3.34(3) no . .
C15 H19 2.64(3) no . .
C15 H20 2.69(3) no . .
H1 H2 2.78(3) no . .
H1 H3 2.55(3) no . .
H1 H4 2.85(3) no . .
H1 H11 3.57(3) no . .
H1 H12 2.31(4) no . .
H1 H13 2.44(3) no . .
H1 H14 2.86(3) no . .
H2 H3 2.61(4) no . .
H2 H4 2.79(3) no . .
H2 H5 2.43(3) no . .
H2 H6 3.53(3) no . .
H2 H7 2.72(3) no . .
H2 H11 2.43(3) no . .
H2 H12 3.12(3) no . .
H2 H13 3.53(3) no . .
H2 H14 2.53(3) no . .
H2 H18 3.53(3) no . .
H3 H5 2.80(4) no . .
H3 H6 2.52(3) no . .
H3 H10 3.43(3) no . .
H3 H15 2.29(4) no . .
H3 H16 3.27(4) no . .
H4 H5 2.52(4) no . .
H4 H6 2.27(3) no . .
H4 H15 3.49(4) no . .
H5 H7 2.34(3) no . .
H5 H16 3.47(4) no . .
H6 H7 3.38(3) no . .
H6 H15 2.82(4) no . .
H6 H16 2.40(4) no . .
H6 H17 3.55(4) no . .
H7 H8 2.91(3) no . .
H7 H9 2.42(3) no . .
H7 H11 3.26(3) no . .
H7 H18 2.58(3) no . .
H7 H19 3.48(3) no . .
H8 H10 2.76(3) no . .
H8 H15 3.29(4) no . .
H8 H16 3.40(4) no . .
H8 H17 2.05(4) no . .
H8 H19 3.51(3) no . .
H8 H21 3.50(3) no . .
H8 H22 2.39(3) no . .
H8 H23 2.72(3) no . .
H9 H17 3.48(4) no . .
H9 H18 2.81(3) no . .
H9 H19 2.39(3) no . .
H9 H20 3.50(3) no . .
H9 H22 3.14(4) no . .
H9 H23 2.60(3) no . .
H10 H11 2.76(3) no . .
H10 H15 2.97(4) no . .
H10 H17 2.99(3) no . .
H10 H21 3.02(3) no . .
H10 H22 2.45(3) no . .
H10 H23 3.57(3) no . .
H11 H13 3.07(3) no . .
H11 H14 2.40(3) no . .
H11 H18 2.23(4) no . .
H11 H19 3.58(3) no . .
H11 H20 2.53(3) no . .
H18 H21 3.55(4) no . .
H18 H23 3.54(4) no . .
H19 H21 2.88(3) no . .
H19 H22 3.52(4) no . .
H19 H23 2.44(4) no . .
H20 H21 2.48(4) no . .
H20 H22 3.53(4) no . .
H20 H23 2.97(4) no . .
Cl1 H1 3.26(2) no . 1_455
Cl1 H8 3.23(3) no . 2_545
Cl1 H9 3.09(3) no . 2_445
Cl1 H12 3.44(3) no . 3_556
Cl1 H13 3.59(3) no . 3_556
Cl1 H14 3.51(3) no . 3_556
Cl1 H17 3.21(3) no . 2_545
Cl1 H22 3.24(3) no . 2_545
O1 H2 2.45(3) no . 1_655
O1 H5 3.54(2) no . 1_655
O1 H7 2.66(2) no . 1_655
O1 H11 3.04(3) no . 1_655
O1 H14 3.33(3) no . 1_655
O1 H16 2.61(3) no . 4_555
O1 H18 2.56(3) no . 1_655
C1 H2 3.55(3) no . 1_655
C1 H7 3.53(2) no . 1_655
C1 H16 2.95(3) no . 4_555
C1 H18 3.36(3) no . 1_655
C2 H13 3.59(3) no . 3_656
C4 H20 3.31(3) no . 4_554
C4 H23 3.53(3) no . 2_545
C5 H20 3.40(3) no . 4_454
C5 H20 3.50(3) no . 4_554
C5 H21 3.40(3) no . 4_454
C7 H10 3.46(3) no . 1_455
C7 H15 3.20(3) no . 1_455
C9 H6 3.60(2) no . 4_555
C10 H6 2.99(3) no . 4_555
C10 H18 3.15(3) no . 1_655
C10 H19 3.46(3) no . 1_655
C11 H6 3.01(2) no . 4_555
C11 H16 3.34(3) no . 4_555
C11 H18 3.49(3) no . 1_655
C12 H1 3.483(19) no . 3_656
C12 H12 3.17(3) no . 3_556
C12 H12 3.36(3) no . 3_656
C12 H13 3.32(3) no . 3_656
C12 H14 3.59(3) no . 3_556
C13 H7 3.48(2) no . 1_655
C13 H11 3.50(3) no . 4_554
C13 H13 3.51(3) no . 4_454
C13 H14 3.40(3) no . 4_554
C13 H18 3.44(3) no . 4_554
C13 H20 3.40(3) no . 4_554
C14 H4 3.52(3) no . 4_455
C14 H6 3.05(3) no . 4_455
C14 H10 3.12(3) no . 1_455
C14 H15 3.58(3) no . 4_455
C14 H16 3.27(3) no . 4_455
C14 H23 3.29(3) no . 3_566
C15 H4 3.05(3) no . 2_555
C15 H6 3.52(2) no . 4_555
C15 H19 3.36(3) no . 1_655
C15 H19 3.20(3) no . 3_566
C15 H21 3.18(3) no . 3_666
C15 H22 3.52(3) no . 3_666
C15 H23 3.46(3) no . 3_566
H1 Cl1 3.26(2) no . 1_655
H1 C12 3.483(19) no . 3_656
H1 H2 3.56(3) no . 1_655
H1 H8 3.45(3) no . 2_545
H1 H12 3.11(3) no . 3_656
H1 H13 2.99(3) no . 3_656
H2 O1 2.45(3) no . 1_455
H2 C1 3.55(3) no . 1_455
H2 H1 3.56(3) no . 1_455
H3 H5 3.12(4) no . 1_655
H3 H7 3.43(3) no . 1_655
H3 H20 3.00(4) no . 4_554
H4 C14 3.52(3) no . 4_554
H4 C15 3.05(3) no . 2_545
H4 H8 3.33(3) no . 2_545
H4 H19 3.18(3) no . 4_554
H4 H20 3.00(4) no . 4_554
H4 H21 3.39(3) no . 4_454
H4 H22 2.75(3) no . 2_545
H4 H23 2.56(4) no . 2_545
H5 O1 3.54(2) no . 1_455
H5 H3 3.12(4) no . 1_455
H5 H15 3.10(4) no . 1_455
H5 H20 2.80(3) no . 4_454
H5 H21 3.22(3) no . 4_454
H6 C9 3.60(2) no . 4_454
H6 C10 2.99(3) no . 4_454
H6 C11 3.01(2) no . 4_454
H6 C14 3.05(3) no . 4_554
H6 C15 3.52(2) no . 4_454
H6 H10 3.26(3) no . 4_454
H6 H11 3.25(3) no . 4_454
H6 H18 2.81(4) no . 4_554
H6 H19 2.92(4) no . 4_554
H6 H20 3.15(3) no . 4_454
H6 H20 2.91(4) no . 4_554
H6 H21 2.82(3) no . 4_454
H7 O1 2.66(2) no . 1_455
H7 C1 3.53(2) no . 1_455
H7 C13 3.48(2) no . 1_455
H7 H3 3.43(3) no . 1_455
H7 H10 2.74(4) no . 1_455
H7 H15 2.67(4) no . 1_455
H7 H17 3.46(4) no . 1_455
H8 Cl1 3.23(3) no . 2_555
H8 H1 3.45(3) no . 2_555
H8 H4 3.33(3) no . 2_555
H8 H13 3.46(3) no . 4_454
H9 Cl1 3.09(3) no . 2_455
H9 H10 3.18(4) no . 1_455
H9 H22 3.29(4) no . 1_455
H10 C7 3.46(3) no . 1_655
H10 C14 3.12(3) no . 1_655
H10 H6 3.26(3) no . 4_555
H10 H7 2.74(4) no . 1_655
H10 H9 3.18(4) no . 1_655
H10 H18 2.55(4) no . 1_655
H10 H19 2.91(3) no . 1_655
H11 O1 3.04(3) no . 1_455
H11 C13 3.50(3) no . 4_455
H11 H6 3.25(3) no . 4_555
H11 H15 3.22(4) no . 4_455
H11 H16 2.89(4) no . 4_455
H12 Cl1 3.44(3) no . 3_556
H12 C12 3.17(3) no . 3_556
H12 C12 3.36(3) no . 3_656
H12 H1 3.11(3) no . 3_656
H12 H12 2.68(4) no . 3_556
H12 H12 3.27(4) no . 3_656
H12 H13 2.86(4) no . 3_656
H12 H14 2.80(4) no . 3_556
H12 H17 3.57(4) no . 2_545
H13 Cl1 3.59(3) no . 3_556
H13 C2 3.59(3) no . 3_656
H13 C12 3.32(3) no . 3_656
H13 C13 3.51(3) no . 4_555
H13 H1 2.99(3) no . 3_656
H13 H8 3.46(3) no . 4_555
H13 H12 2.86(4) no . 3_656
H13 H13 3.23(4) no . 3_656
H13 H16 3.23(4) no . 4_555
H13 H17 3.29(4) no . 4_555
H14 Cl1 3.51(3) no . 3_556
H14 O1 3.33(3) no . 1_455
H14 C12 3.59(3) no . 3_556
H14 C13 3.40(3) no . 4_455
H14 H12 2.80(4) no . 3_556
H14 H15 3.49(4) no . 4_455
H14 H16 3.02(4) no . 4_455
H14 H17 3.05(4) no . 4_455
H15 C7 3.20(3) no . 1_655
H15 C14 3.58(3) no . 4_554
H15 H5 3.10(4) no . 1_655
H15 H7 2.67(4) no . 1_655
H15 H11 3.22(4) no . 4_554
H15 H14 3.49(4) no . 4_554
H15 H18 3.34(4) no . 4_554
H15 H20 2.90(4) no . 4_554
H16 O1 2.61(3) no . 4_454
H16 C1 2.95(3) no . 4_454
H16 C11 3.34(3) no . 4_454
H16 C14 3.27(3) no . 4_554
H16 H11 2.89(4) no . 4_554
H16 H13 3.23(4) no . 4_454
H16 H14 3.02(4) no . 4_554
H16 H18 2.66(4) no . 4_554
H16 H20 3.00(4) no . 4_554
H17 Cl1 3.21(3) no . 2_555
H17 H7 3.46(4) no . 1_655
H17 H12 3.57(4) no . 2_555
H17 H13 3.29(4) no . 4_454
H17 H14 3.05(4) no . 4_554
H18 O1 2.56(3) no . 1_455
H18 C1 3.36(3) no . 1_455
H18 C10 3.15(3) no . 1_455
H18 C11 3.49(3) no . 1_455
H18 C13 3.44(3) no . 4_455
H18 H6 2.81(4) no . 4_455
H18 H10 2.55(4) no . 1_455
H18 H15 3.34(4) no . 4_455
H18 H16 2.66(4) no . 4_455
H19 C10 3.46(3) no . 1_455
H19 C15 3.36(3) no . 1_455
H19 C15 3.20(3) no . 3_566
H19 H4 3.18(3) no . 4_455
H19 H6 2.92(4) no . 4_455
H19 H10 2.91(3) no . 1_455
H19 H21 3.08(4) no . 1_455
H19 H21 3.05(3) no . 3_566
H19 H22 2.83(4) no . 1_455
H19 H23 2.55(4) no . 3_566
H20 C4 3.31(3) no . 4_455
H20 C5 3.50(3) no . 4_455
H20 C5 3.40(3) no . 4_555
H20 C13 3.40(3) no . 4_455
H20 H3 3.00(4) no . 4_455
H20 H4 3.00(4) no . 4_455
H20 H5 2.80(3) no . 4_555
H20 H6 2.91(4) no . 4_455
H20 H6 3.15(3) no . 4_555
H20 H15 2.90(4) no . 4_455
H20 H16 3.00(4) no . 4_455
H20 H23 3.21(4) no . 3_566
H21 C5 3.40(3) no . 4_555
H21 C15 3.18(3) no . 3_666
H21 H4 3.39(3) no . 4_555
H21 H5 3.22(3) no . 4_555
H21 H6 2.82(3) no . 4_555
H21 H19 3.08(4) no . 1_655
H21 H19 3.05(3) no . 3_566
H21 H21 2.89(3) no . 3_666
H21 H22 2.84(3) no . 3_666
H21 H23 3.29(4) no . 3_566
H21 H23 3.32(4) no . 3_666
H22 Cl1 3.24(3) no . 2_555
H22 C15 3.52(3) no . 3_666
H22 H4 2.75(3) no . 2_555
H22 H9 3.29(4) no . 1_655
H22 H19 2.83(4) no . 1_655
H22 H21 2.84(3) no . 3_666
H22 H22 3.57(3) no . 3_666
H23 C4 3.53(3) no . 2_555
H23 C14 3.29(3) no . 3_566
H23 C15 3.46(3) no . 3_566
H23 H4 2.56(4) no . 2_555
H23 H19 2.55(4) no . 3_566
H23 H20 3.21(4) no . 3_566
H23 H21 3.29(4) no . 3_566
H23 H21 3.32(4) no . 3_666
H23 H23 2.84(4) no . 3_566

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
