# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data__ProfKimura_Ala_small_Cu

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

# CHEMICAL DATA

_chemical_formula_sum            'C3 H7 N O2 '
_chemical_formula_moiety         'C3 H7 N O2 '
_chemical_formula_weight         89.09
_chemical_melting_point          ?
_chemical_absolute_configuration rm

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

# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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                   5.7837(3)
_cell_length_b                   6.0328(3)
_cell_length_c                   12.3406(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     430.59(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3884
_cell_measurement_theta_min      3.6
_cell_measurement_theta_max      68.2
_cell_measurement_temperature    293.1

#------------------------------------------------------------------------------

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.80
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             192.00
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  1.000

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

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293.1
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            4818
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_theta_max         68.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

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

# 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             488
_reflns_number_gt                381
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.1718
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         488
_refine_ls_number_parameters     56
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0691P)²+0.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.031 0.018
;
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
O(1) O -0.2615(6) 0.0498(6) 0.1853(2) 0.0578(10) Uani 1.00 1 d . . .
O(2) O -0.1283(6) -0.2285(6) 0.0843(2) 0.0591(10) Uani 1.00 1 d . . .
N(1) N 0.3135(6) -0.1554(6) 0.1375(3) 0.0507(11) Uani 1.00 1 d . . .
C(2) C 0.1446(7) 0.0228(8) 0.1610(3) 0.0470(11) Uani 1.00 1 d . . .
C(3) C 0.1971(9) 0.2247(9) 0.0915(4) 0.0586(13) Uani 1.00 1 d . . .
C(4) C -0.1028(8) -0.0594(8) 0.1417(3) 0.0472(11) Uani 1.00 1 d . . .
H(1) H 0.2828 -0.2727 0.1789 0.061 Uiso 1.00 1 c R . .
H(2) H 0.4557 -0.1070 0.1515 0.061 Uiso 1.00 1 c R . .
H(3) H 0.3033 -0.1937 0.0680 0.061 Uiso 1.00 1 c R . .
H(4) H 0.1598 0.0649 0.2374 0.056 Uiso 1.00 1 c R . .
H(5) H 0.3523 0.2736 0.1052 0.070 Uiso 1.00 1 c R . .
H(6) H 0.0908 0.3416 0.1090 0.070 Uiso 1.00 1 c R . .
H(7) H 0.1813 0.1864 0.0163 0.070 Uiso 1.00 1 c R . .



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

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SHELXS97
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

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

# 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
O(1) C(4) 1.251(5) yes . .
O(2) C(4) 1.251(6) yes . .
N(1) C(2) 1.481(6) yes . .
C(2) C(3) 1.521(7) yes . .
C(2) C(4) 1.533(6) yes . .
N(1) H(1) 0.890 no . .
N(1) H(2) 0.890 no . .
N(1) H(3) 0.890 no . .
C(2) H(4) 0.980 no . .
C(3) H(5) 0.960 no . .
C(3) H(6) 0.960 no . .
C(3) H(7) 0.960 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
N(1) C(2) C(3) 109.8(3) yes . . .
N(1) C(2) C(4) 110.5(3) yes . . .
C(3) C(2) C(4) 111.0(3) yes . . .
O(1) C(4) O(2) 125.9(4) yes . . .
O(1) C(4) C(2) 116.6(4) yes . . .
O(2) C(4) C(2) 117.5(4) yes . . .
C(2) N(1) H(1) 109.5 no . . .
C(2) N(1) H(2) 109.5 no . . .
C(2) N(1) H(3) 109.5 no . . .
H(1) N(1) H(2) 109.5 no . . .
H(1) N(1) H(3) 109.5 no . . .
H(2) N(1) H(3) 109.5 no . . .
N(1) C(2) H(4) 108.5 no . . .
C(3) C(2) H(4) 108.5 no . . .
C(4) C(2) H(4) 108.5 no . . .
C(2) C(3) H(5) 109.5 no . . .
C(2) C(3) H(6) 109.5 no . . .
C(2) C(3) H(7) 109.5 no . . .
H(5) C(3) H(6) 109.5 no . . .
H(5) C(3) H(7) 109.5 no . . .
H(6) C(3) H(7) 109.5 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
N(1) C(2) C(4) O(1) 161.3(4) ? . . . .
N(1) C(2) C(4) O(2) -18.7(5) ? . . . .
C(3) C(2) C(4) O(1) -76.7(5) ? . . . .
C(3) C(2) C(4) O(2) 103.4(5) ? . . . .

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
O(1) N(1) 2.815(5) ? . 1_455
O(1) N(1) 2.834(5) ? . 3_555
O(1) C(2) 3.452(5) ? . 1_455
O(1) C(2) 3.492(6) ? . 3_555
O(1) C(3) 3.502(6) ? . 1_455
O(1) C(3) 3.402(6) ? . 3_545
O(2) O(2) 3.572(4) ? . 2_445
O(2) O(2) 3.572(4) ? . 2_545
O(2) N(1) 3.324(5) ? . 1_455
O(2) N(1) 2.846(5) ? . 2_445
O(2) C(2) 3.484(5) ? . 3_545
N(1) O(1) 2.815(5) ? . 1_655
N(1) O(1) 2.834(5) ? . 3_545
N(1) O(2) 3.324(5) ? . 1_655
N(1) O(2) 2.846(5) ? . 2_545
N(1) C(4) 3.426(6) ? . 1_655
C(2) O(1) 3.452(5) ? . 1_655
C(2) O(1) 3.492(6) ? . 3_545
C(2) O(2) 3.484(5) ? . 3_555
C(2) C(4) 3.512(6) ? . 3_555
C(3) O(1) 3.502(6) ? . 1_655
C(3) O(1) 3.402(6) ? . 3_555
C(3) C(4) 3.582(6) ? . 3_555
C(4) N(1) 3.426(6) ? . 1_455
C(4) C(2) 3.512(6) ? . 3_545
C(4) C(3) 3.582(6) ? . 3_545
O(1) H(1) 3.277 ? . 1_455
O(1) H(1) 1.992 ? . 3_555
O(1) H(2) 1.935 ? . 1_455
O(1) H(2) 3.098 ? . 3_555
O(1) H(3) 3.254 ? . 1_455
O(1) H(3) 3.423 ? . 3_555
O(1) H(4) 3.410 ? . 1_455
O(1) H(4) 3.133 ? . 3_545
O(1) H(4) 3.303 ? . 3_555
O(1) H(5) 2.791 ? . 1_455
O(1) H(5) 3.120 ? . 3_545
O(1) H(6) 2.999 ? . 3_545
O(1) H(7) 2.972 ? . 2_455
O(2) H(1) 3.288 ? . 2_445
O(2) H(2) 2.648 ? . 1_455
O(2) H(2) 3.113 ? . 2_445
O(2) H(3) 3.300 ? . 1_455
O(2) H(3) 1.978 ? . 2_445
O(2) H(4) 2.535 ? . 3_545
O(2) H(6) 2.903 ? . 1_545
O(2) H(7) 3.223 ? . 2_445
N(1) H(4) 3.567 ? . 3_545
N(1) H(5) 3.475 ? . 1_545
N(1) H(6) 3.315 ? . 1_545
C(2) H(1) 3.396 ? . 3_555
C(2) H(4) 3.507 ? . 3_545
C(2) H(6) 3.332 ? . 3_545
C(3) H(1) 3.256 ? . 1_565
C(3) H(3) 3.574 ? . 1_565
C(3) H(4) 3.596 ? . 3_555
C(3) H(5) 3.141 ? . 2_455
C(3) H(6) 3.386 ? . 2_555
C(3) H(7) 3.310 ? . 2_455
C(3) H(7) 3.147 ? . 2_555
C(4) H(1) 2.996 ? . 3_555
C(4) H(2) 2.572 ? . 1_455
C(4) H(3) 3.036 ? . 2_445
C(4) H(4) 2.733 ? . 3_545
C(4) H(5) 3.511 ? . 2_455
C(4) H(5) 3.584 ? . 3_545
C(4) H(6) 3.134 ? . 3_545
C(4) H(7) 3.229 ? . 2_455
H(1) O(1) 3.277 ? . 1_655
H(1) O(1) 1.992 ? . 3_545
H(1) O(2) 3.288 ? . 2_545
H(1) C(2) 3.396 ? . 3_545
H(1) C(3) 3.256 ? . 1_545
H(1) C(4) 2.996 ? . 3_545
H(1) H(2) 3.276 ? . 3_645
H(1) H(4) 2.929 ? . 3_545
H(1) H(4) 3.524 ? . 3_645
H(1) H(5) 2.912 ? . 1_545
H(1) H(5) 3.410 ? . 3_645
H(1) H(6) 2.719 ? . 1_545
H(1) H(6) 3.464 ? . 3_545
H(2) O(1) 1.935 ? . 1_655
H(2) O(1) 3.098 ? . 3_545
H(2) O(2) 2.648 ? . 1_655
H(2) O(2) 3.113 ? . 2_545
H(2) C(4) 2.572 ? . 1_655
H(2) H(1) 3.276 ? . 3_655
H(2) H(3) 3.582 ? . 2_545
H(2) H(4) 3.277 ? . 3_645
H(2) H(5) 3.281 ? . 3_645
H(2) H(7) 3.526 ? . 2_555
H(3) O(1) 3.254 ? . 1_655
H(3) O(1) 3.423 ? . 3_545
H(3) O(2) 3.300 ? . 1_655
H(3) O(2) 1.978 ? . 2_545
H(3) C(3) 3.574 ? . 1_545
H(3) C(4) 3.036 ? . 2_545
H(3) H(2) 3.582 ? . 2_445
H(3) H(3) 3.413 ? . 2_445
H(3) H(3) 3.413 ? . 2_545
H(3) H(5) 3.258 ? . 1_545
H(3) H(6) 3.103 ? . 1_545
H(3) H(6) 3.471 ? . 2_555
H(4) O(1) 3.410 ? . 1_655
H(4) O(1) 3.303 ? . 3_545
H(4) O(1) 3.133 ? . 3_555
H(4) O(2) 2.535 ? . 3_555
H(4) N(1) 3.567 ? . 3_555
H(4) C(2) 3.507 ? . 3_555
H(4) C(3) 3.596 ? . 3_545
H(4) C(4) 2.733 ? . 3_555
H(4) H(1) 2.929 ? . 3_555
H(4) H(1) 3.524 ? . 3_655
H(4) H(2) 3.277 ? . 3_655
H(4) H(4) 3.551 ? . 3_545
H(4) H(4) 3.551 ? . 3_555
H(4) H(6) 2.740 ? . 3_545
H(5) O(1) 2.791 ? . 1_655
H(5) O(1) 3.120 ? . 3_555
H(5) N(1) 3.475 ? . 1_565
H(5) C(3) 3.141 ? . 2_555
H(5) C(4) 3.511 ? . 2_555
H(5) C(4) 3.584 ? . 3_555
H(5) H(1) 2.912 ? . 1_565
H(5) H(1) 3.410 ? . 3_655
H(5) H(2) 3.281 ? . 3_655
H(5) H(3) 3.258 ? . 1_565
H(5) H(6) 3.062 ? . 2_555
H(5) H(7) 2.435 ? . 2_555
H(6) O(1) 2.999 ? . 3_555
H(6) O(2) 2.903 ? . 1_565
H(6) N(1) 3.315 ? . 1_565
H(6) C(2) 3.332 ? . 3_555
H(6) C(3) 3.386 ? . 2_455
H(6) C(4) 3.134 ? . 3_555
H(6) H(1) 2.719 ? . 1_565
H(6) H(1) 3.464 ? . 3_555
H(6) H(3) 3.103 ? . 1_565
H(6) H(3) 3.471 ? . 2_455
H(6) H(4) 2.740 ? . 3_555
H(6) H(5) 3.062 ? . 2_455
H(6) H(7) 2.834 ? . 2_455
H(7) O(1) 2.972 ? . 2_555
H(7) O(2) 3.223 ? . 2_545
H(7) C(3) 3.147 ? . 2_455
H(7) C(3) 3.310 ? . 2_555
H(7) C(4) 3.229 ? . 2_555
H(7) H(2) 3.526 ? . 2_455
H(7) H(5) 2.435 ? . 2_455
H(7) H(6) 2.834 ? . 2_555
H(7) H(7) 3.019 ? . 2_455
H(7) H(7) 3.019 ? . 2_555


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

# 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

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

_database_code_depnum_ccdc_archive 'CCDC 970543'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ProfKimura_Cellobiose

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

_chemical_formula_sum            'C12 H22 O11'
_chemical_formula_moiety         'C12 H22 O11'
_chemical_formula_weight         342.30
_chemical_melting_point          ?
_chemical_absolute_configuration rm

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   5.0868(3)
_cell_length_b                   13.0628(8)
_cell_length_c                   10.9758(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.990(7)
_cell_angle_gamma                90.0000
_cell_volume                     729.21(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10685
_cell_measurement_theta_min      5.26
_cell_measurement_theta_max      68.25
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             364.00
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.015
_exptl_absorpt_correction_T_max  0.885

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

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            6695
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_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             1370
_reflns_number_gt                1115
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1062
_refine_ls_wR_factor_ref         0.3323
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1370
_refine_ls_number_parameters     208
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2500P)²+0.5000P] 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          0.001
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.610
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
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 0.0492 0.0322
;
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
O1 O 0.3021(15) 0.2442(6) 0.6950(7) 0.0336(18) Uani 1.0 2 d . . .
O2 O 0.1870(16) 0.0398(7) 0.4736(7) 0.0372(18) Uani 1.0 2 d . . .
O3 O 0.7185(16) 0.5508(7) 0.8457(7) 0.0407(19) Uani 1.0 2 d . . .
O5 O 0.4210(15) 0.4463(7) 0.6555(8) 0.042(2) Uani 1.0 2 d . . .
O6 O 1.0350(15) 0.4189(7) 0.9971(7) 0.0374(19) Uani 1.0 2 d . . .
O8 O 0.7298(17) 0.1111(7) 1.0421(9) 0.046(2) Uani 1.0 2 d . . .
O9 O 0.004(2) -0.1179(7) 0.4860(8) 0.048(3) Uani 1.0 2 d . . .
O10 O 0.313(3) 0.0493(8) 0.8403(9) 0.080(4) Uani 1.0 2 d . . .
O11 O -0.0416(19) -0.0916(8) 0.7466(7) 0.054(3) Uani 1.0 2 d . . .
O12 O 0.5525(15) 0.2392(6) 0.8685(7) 0.0361(18) Uani 1.0 2 d . . .
O15 O 0.244(2) 0.2165(8) 0.3165(7) 0.055(3) Uani 1.0 2 d . . .
C4 C 0.526(2) 0.2854(8) 0.7516(9) 0.031(3) Uani 1.0 2 d . . .
C13 C 0.785(2) 0.3871(8) 0.9498(10) 0.030(3) Uani 1.0 2 d . . .
C14 C 0.7378(18) 0.4441(8) 0.8289(9) 0.026(3) Uani 1.0 2 d . . .
C16 C 0.487(2) 0.4004(8) 0.7692(9) 0.029(3) Uani 1.0 2 d . . .
C17 C 0.787(2) 0.2709(8) 0.9344(10) 0.029(3) Uani 1.0 2 d . . .
C18 C 0.379(3) 0.1999(9) 0.4291(10) 0.039(3) Uani 1.0 2 d . . .
C19 C 0.326(2) 0.1407(8) 0.6483(10) 0.029(3) Uani 1.0 2 d . . .
C20 C 0.211(2) 0.1451(8) 0.5180(10) 0.030(3) Uani 1.0 2 d . . .
C21 C 0.017(3) -0.0244(8) 0.5432(10) 0.032(3) Uani 1.0 2 d . . .
C22 C 0.780(3) 0.2174(11) 1.0520(12) 0.042(3) Uani 1.0 2 d . . .
C23 C 0.186(3) 0.0664(11) 0.7297(12) 0.047(3) Uani 1.0 2 d . . .
C24 C 0.136(3) -0.0368(9) 0.6706(11) 0.036(3) Uani 1.0 2 d . . .
H3 H 0.6049 0.5632 0.8957 0.0488 Uiso 1.0 2 calc R . .
H4 H 0.6816 0.2721 0.7029 0.0367 Uiso 1.0 2 calc R . .
H5 H 0.5194 0.4948 0.6433 0.0508 Uiso 1.0 2 calc R . .
H6 H 1.0635 0.3909 1.0629 0.0449 Uiso 1.0 2 calc R . .
H8 H 0.8672 0.0809 1.0279 0.0548 Uiso 1.0 2 calc R . .
H9 H -0.0952 -0.1140 0.4267 0.0571 Uiso 1.0 2 calc R . .
H10 H 0.3938 0.1009 0.8609 0.0960 Uiso 1.0 2 calc R . .
H11 H -0.0718 -0.1481 0.7169 0.0647 Uiso 1.0 2 calc R . .
H13 H 0.6482 0.4063 1.0073 0.0364 Uiso 1.0 2 calc R . .
H14 H 0.8861 0.4302 0.7755 0.0314 Uiso 1.0 2 calc R . .
H15 H 0.1988 0.1613 0.2873 0.0663 Uiso 1.0 2 calc R . .
H16 H 0.3412 0.4109 0.8247 0.0344 Uiso 1.0 2 calc R . .
H17 H 0.9429 0.2500 0.8896 0.0345 Uiso 1.0 2 calc R . .
H18A H 0.4330 0.2653 0.4632 0.0472 Uiso 1.0 2 calc R . .
H18B H 0.5365 0.1600 0.4148 0.0472 Uiso 1.0 2 calc R . .
H19 H 0.5129 0.1222 0.6451 0.0345 Uiso 1.0 2 calc R . .
H20 H 0.0365 0.1770 0.5192 0.0362 Uiso 1.0 2 calc R . .
H21 H -0.1582 0.0061 0.5475 0.0381 Uiso 1.0 2 calc R . .
H22A H 0.9478 0.2271 1.0940 0.0501 Uiso 1.0 2 calc R . .
H22B H 0.6455 0.2482 1.1016 0.0501 Uiso 1.0 2 calc R . .
H23 H 0.0141 0.0962 0.7474 0.0566 Uiso 1.0 2 calc R . .
H24 H 0.3019 -0.0746 0.6658 0.0430 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    'SIR92 (Altomare, et al., 1994)'
_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
O1 C4 1.394(13) yes . .
O1 C19 1.451(13) yes . .
O2 C20 1.464(13) yes . .
O2 C21 1.433(14) yes . .
O3 C14 1.410(13) yes . .
O5 C16 1.420(13) yes . .
O6 C13 1.427(13) yes . .
O8 C22 1.415(16) yes . .
O9 C21 1.374(14) yes . .
O10 C23 1.384(17) yes . .
O11 C24 1.432(15) yes . .
O12 C4 1.422(13) yes . .
O12 C17 1.443(13) yes . .
O15 C18 1.421(14) yes . .
C4 C16 1.527(15) yes . .
C13 C14 1.537(14) yes . .
C13 C17 1.527(14) yes . .
C14 C16 1.533(14) yes . .
C17 C22 1.470(17) yes . .
C18 C20 1.493(16) yes . .
C19 C20 1.538(15) yes . .
C19 C23 1.508(17) yes . .
C21 C24 1.521(16) yes . .
C23 C24 1.515(18) yes . .
O3 H3 0.820 no . .
O5 H5 0.820 no . .
O6 H6 0.820 no . .
O8 H8 0.820 no . .
O9 H9 0.820 no . .
O10 H10 0.820 no . .
O11 H11 0.820 no . .
O15 H15 0.820 no . .
C4 H4 0.980 no . .
C13 H13 0.980 no . .
C14 H14 0.980 no . .
C16 H16 0.980 no . .
C17 H17 0.980 no . .
C18 H18A 0.970 no . .
C18 H18B 0.970 no . .
C19 H19 0.980 no . .
C20 H20 0.980 no . .
C21 H21 0.980 no . .
C22 H22A 0.970 no . .
C22 H22B 0.970 no . .
C23 H23 0.980 no . .
C24 H24 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
C4 O1 C19 116.3(8) yes . . .
C20 O2 C21 114.8(8) yes . . .
C4 O12 C17 113.3(8) yes . . .
O1 C4 O12 107.6(9) yes . . .
O1 C4 C16 109.4(9) yes . . .
O12 C4 C16 108.3(8) yes . . .
O6 C13 C14 107.3(8) yes . . .
O6 C13 C17 108.8(9) yes . . .
C14 C13 C17 112.7(9) yes . . .
O3 C14 C13 112.1(8) yes . . .
O3 C14 C16 111.4(8) yes . . .
C13 C14 C16 107.8(8) yes . . .
O5 C16 C4 109.5(9) yes . . .
O5 C16 C14 113.7(8) yes . . .
C4 C16 C14 108.3(8) yes . . .
O12 C17 C13 109.6(8) yes . . .
O12 C17 C22 105.8(9) yes . . .
C13 C17 C22 112.0(10) yes . . .
O15 C18 C20 111.5(10) yes . . .
O1 C19 C20 105.1(8) yes . . .
O1 C19 C23 110.3(9) yes . . .
C20 C19 C23 113.4(9) yes . . .
O2 C20 C18 106.2(9) yes . . .
O2 C20 C19 107.6(8) yes . . .
C18 C20 C19 114.3(9) yes . . .
O2 C21 O9 107.5(9) yes . . .
O2 C21 C24 108.6(9) yes . . .
O9 C21 C24 109.9(9) yes . . .
O8 C22 C17 113.9(11) yes . . .
O10 C23 C19 113.9(11) yes . . .
O10 C23 C24 107.7(11) yes . . .
C19 C23 C24 113.4(10) yes . . .
O11 C24 C21 110.2(9) yes . . .
O11 C24 C23 107.4(10) yes . . .
C21 C24 C23 111.1(10) yes . . .
C14 O3 H3 109.470 no . . .
C16 O5 H5 109.474 no . . .
C13 O6 H6 109.470 no . . .
C22 O8 H8 109.476 no . . .
C21 O9 H9 109.473 no . . .
C23 O10 H10 109.478 no . . .
C24 O11 H11 109.470 no . . .
C18 O15 H15 109.469 no . . .
O1 C4 H4 110.482 no . . .
O12 C4 H4 110.485 no . . .
C16 C4 H4 110.477 no . . .
O6 C13 H13 109.300 no . . .
C14 C13 H13 109.299 no . . .
C17 C13 H13 109.304 no . . .
O3 C14 H14 108.482 no . . .
C13 C14 H14 108.477 no . . .
C16 C14 H14 108.480 no . . .
O5 C16 H16 108.402 no . . .
C4 C16 H16 108.405 no . . .
C14 C16 H16 108.406 no . . .
O12 C17 H17 109.782 no . . .
C13 C17 H17 109.782 no . . .
C22 C17 H17 109.781 no . . .
O15 C18 H18A 109.321 no . . .
O15 C18 H18B 109.322 no . . .
C20 C18 H18A 109.327 no . . .
C20 C18 H18B 109.335 no . . .
H18A C18 H18B 107.974 no . . .
O1 C19 H19 109.321 no . . .
C20 C19 H19 109.316 no . . .
C23 C19 H19 109.316 no . . .
O2 C20 H20 109.536 no . . .
C18 C20 H20 109.545 no . . .
C19 C20 H20 109.538 no . . .
O2 C21 H21 110.235 no . . .
O9 C21 H21 110.237 no . . .
C24 C21 H21 110.239 no . . .
O8 C22 H22A 108.778 no . . .
O8 C22 H22B 108.774 no . . .
C17 C22 H22A 108.766 no . . .
C17 C22 H22B 108.768 no . . .
H22A C22 H22B 107.662 no . . .
O10 C23 H23 107.134 no . . .
C19 C23 H23 107.132 no . . .
C24 C23 H23 107.144 no . . .
O11 C24 H24 109.401 no . . .
C21 C24 H24 109.396 no . . .
C23 C24 H24 109.392 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
C4 O1 C19 C20 -132.1(8) no . . . .
C4 O1 C19 C23 105.3(9) no . . . .
C19 O1 C4 O12 -75.2(10) no . . . .
C19 O1 C4 C16 167.3(7) no . . . .
C20 O2 C21 O9 176.5(8) no . . . .
C20 O2 C21 C24 -64.6(10) no . . . .
C21 O2 C20 C18 -176.3(8) no . . . .
C21 O2 C20 C19 60.9(10) no . . . .
C4 O12 C17 C13 58.3(10) no . . . .
C4 O12 C17 C22 179.3(7) no . . . .
C17 O12 C4 O1 176.5(7) no . . . .
C17 O12 C4 C16 -65.3(10) no . . . .
O1 C4 C16 O5 -54.3(10) no . . . .
O1 C4 C16 C14 -178.8(7) no . . . .
O12 C4 C16 O5 -171.3(7) no . . . .
O12 C4 C16 C14 64.2(10) no . . . .
O6 C13 C14 O3 -64.3(10) no . . . .
O6 C13 C14 C16 172.7(7) no . . . .
O6 C13 C17 O12 -170.7(7) no . . . .
O6 C13 C17 C22 72.2(10) no . . . .
C14 C13 C17 O12 -51.8(11) no . . . .
C14 C13 C17 C22 -168.9(8) no . . . .
C17 C13 C14 O3 175.9(8) no . . . .
C17 C13 C14 C16 52.9(10) no . . . .
O3 C14 C16 O5 56.9(11) no . . . .
O3 C14 C16 C4 178.8(7) no . . . .
C13 C14 C16 O5 -179.7(8) no . . . .
C13 C14 C16 C4 -57.8(10) no . . . .
O12 C17 C22 O8 48.9(11) no . . . .
C13 C17 C22 O8 168.3(9) no . . . .
O15 C18 C20 O2 71.5(11) no . . . .
O15 C18 C20 C19 -170.0(8) no . . . .
O1 C19 C20 O2 -170.2(7) no . . . .
O1 C19 C20 C18 72.2(10) no . . . .
O1 C19 C23 O10 -72.4(12) no . . . .
O1 C19 C23 C24 163.9(8) no . . . .
C20 C19 C23 O10 170.0(9) no . . . .
C20 C19 C23 C24 46.3(13) no . . . .
C23 C19 C20 O2 -49.7(11) no . . . .
C23 C19 C20 C18 -167.3(9) no . . . .
O2 C21 C24 O11 174.0(8) no . . . .
O2 C21 C24 C23 55.2(11) no . . . .
O9 C21 C24 O11 -68.6(12) no . . . .
O9 C21 C24 C23 172.6(9) no . . . .
O10 C23 C24 O11 64.3(12) no . . . .
O10 C23 C24 C21 -175.2(10) no . . . .
C19 C23 C24 O11 -168.7(9) no . . . .
C19 C23 C24 C21 -48.1(13) 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 O5 2.745(12) no . .
O1 O10 3.005(13) no . .
O1 C17 3.588(13) no . .
O1 C18 3.008(14) no . .
O2 O15 2.899(13) no . .
O2 C23 2.832(15) no . .
O3 O5 2.899(12) no . .
O3 O6 2.869(12) no . .
O6 C22 3.000(16) no . .
O8 O10 3.145(15) no . .
O8 O12 2.680(12) no . .
O9 O11 2.894(12) no . .
O10 O11 2.762(15) no . .
O10 O12 2.779(14) no . .
O10 C4 3.416(15) no . .
O12 C14 2.873(13) no . .
O12 C19 2.953(13) no . .
O12 C23 3.286(16) no . .
C4 C13 2.853(15) no . .
C4 C20 3.516(15) no . .
C4 C23 3.349(18) no . .
C16 C17 2.893(14) no . .
C19 C21 2.897(15) no . .
C20 C24 2.936(16) no . .
O1 O9 3.085(12) no . 2_556
O2 O3 3.549(11) no . 2_646
O2 O5 3.593(11) no . 2_546
O2 O5 2.751(12) no . 2_646
O2 C14 3.575(13) no . 2_646
O3 O2 3.549(11) no . 2_656
O3 O8 2.727(12) no . 2_657
O3 O8 3.145(12) no . 2_757
O3 O10 3.452(12) no . 2_657
O3 O15 2.812(13) no . 2_656
O3 C22 3.540(16) no . 2_657
O3 C22 3.521(15) no . 2_757
O5 O2 3.593(11) no . 2_556
O5 O2 2.751(12) no . 2_656
O5 O9 2.771(13) no . 2_556
O5 O9 3.438(13) no . 2_656
O5 C18 3.592(15) no . 2_656
O5 C21 3.116(14) no . 2_556
O6 O8 2.818(13) no . 2_757
O6 O10 3.054(14) no . 2_657
O6 O11 2.816(11) no . 2_657
O6 C16 3.437(13) no . 1_655
O8 O3 2.727(12) no . 2_647
O8 O3 3.145(12) no . 2_747
O8 O6 2.818(13) no . 2_747
O8 C14 3.541(13) no . 2_647
O9 O1 3.085(12) no . 2_546
O9 O5 2.771(13) no . 2_546
O9 O5 3.438(13) no . 2_646
O9 O15 3.326(13) no . 2_546
O9 C18 3.225(16) no . 2_546
O9 C20 3.284(14) no . 2_546
O10 O3 3.452(12) no . 2_647
O10 O6 3.054(14) no . 2_647
O10 C13 3.175(15) no . 2_647
O11 O6 2.816(11) no . 2_647
O11 O15 2.792(14) no . 2_546
O11 C13 3.568(13) no . 2_647
O11 C22 3.574(16) no . 2_647
O15 O3 2.812(13) no . 2_646
O15 O9 3.326(13) no . 2_556
O15 O11 2.792(14) no . 2_556
C13 O10 3.175(15) no . 2_657
C13 O11 3.568(13) no . 2_657
C14 O2 3.575(13) no . 2_656
C14 O8 3.541(13) no . 2_657
C16 O6 3.437(13) no . 1_455
C18 O5 3.592(15) no . 2_646
C18 O9 3.225(16) no . 2_556
C20 O9 3.284(14) no . 2_556
C21 O5 3.116(14) no . 2_546
C22 O3 3.540(16) no . 2_647
C22 O3 3.521(15) no . 2_747
C22 O11 3.574(16) no . 2_657
O1 H5 3.5049 no . .
O1 H10 2.6473 no . .
O1 H16 2.6074 no . .
O1 H18A 2.6551 no . .
O1 H18B 3.4951 no . .
O1 H20 2.4960 no . .
O1 H23 2.4984 no . .
O2 H9 2.5173 no . .
O2 H15 2.5906 no . .
O2 H18A 3.2038 no . .
O2 H18B 2.4661 no . .
O2 H19 2.7101 no . .
O2 H23 3.2310 no . .
O2 H24 2.6415 no . .
O3 H5 2.5340 no . .
O3 H13 2.6196 no . .
O3 H16 2.6576 no . .
O5 H3 3.1739 no . .
O5 H4 2.6807 no . .
O5 H14 2.6959 no . .
O5 H18A 3.1704 no . .
O6 H3 3.0811 no . .
O6 H14 2.5388 no . .
O6 H17 2.5405 no . .
O6 H22A 2.7600 no . .
O6 H22B 3.2079 no . .
O8 H10 2.6030 no . .
O8 H17 2.7072 no . .
O9 H11 2.5997 no . .
O9 H24 2.5298 no . .
O10 H8 3.4871 no . .
O10 H11 3.4955 no . .
O10 H19 2.5713 no . .
O10 H24 2.5073 no . .
O11 H9 3.5300 no . .
O11 H10 3.5647 no . .
O11 H21 2.5906 no . .
O11 H23 2.4701 no . .
O12 H8 3.1313 no . .
O12 H10 1.9800 no . .
O12 H13 2.7010 no . .
O12 H14 3.1947 no . .
O12 H16 2.5293 no . .
O12 H19 2.8929 no . .
O12 H22A 3.1658 no . .
O12 H22B 2.5967 no . .
O12 H23 3.5538 no . .
O15 H20 2.5314 no . .
C4 H5 2.9826 no . .
C4 H10 2.7797 no . .
C4 H13 3.2708 no . .
C4 H14 2.6442 no . .
C4 H17 2.6271 no . .
C4 H18A 3.2029 no . .
C4 H19 2.4315 no . .
C4 H23 3.5883 no . .
C13 H3 2.5419 no . .
C13 H4 3.1353 no . .
C13 H16 2.6405 no . .
C13 H22A 2.7407 no . .
C13 H22B 2.5712 no . .
C14 H4 2.6517 no . .
C14 H5 2.3977 no . .
C14 H6 3.1100 no . .
C14 H17 2.8165 no . .
C16 H3 2.6036 no . .
C16 H13 2.7266 no . .
C16 H17 3.2961 no . .
C17 H4 2.5865 no . .
C17 H6 2.5221 no . .
C17 H8 2.7147 no . .
C17 H10 3.0855 no . .
C17 H14 2.7668 no . .
C17 H16 3.1356 no . .
C18 H4 3.4827 no . .
C18 H19 2.6570 no . .
C19 H4 2.5549 no . .
C19 H10 2.4100 no . .
C19 H18A 2.6654 no . .
C19 H18B 2.8045 no . .
C19 H21 3.2096 no . .
C19 H24 2.8220 no . .
C20 H4 3.5269 no . .
C20 H15 2.5400 no . .
C20 H21 2.6358 no . .
C20 H23 2.7995 no . .
C20 H24 3.3246 no . .
C21 H11 2.5454 no . .
C21 H19 3.3429 no . .
C21 H20 2.6456 no . .
C21 H23 2.7398 no . .
C22 H6 2.6875 no . .
C22 H10 3.2306 no . .
C22 H13 2.6016 no . .
C23 H11 3.0953 no . .
C23 H20 2.8183 no . .
C23 H21 2.7500 no . .
C24 H9 3.0756 no . .
C24 H10 3.0375 no . .
C24 H19 2.8444 no . .
C24 H20 3.2842 no . .
H3 H5 2.9366 no . .
H3 H13 2.3959 no . .
H3 H14 2.6205 no . .
H3 H16 2.5153 no . .
H4 H5 3.0918 no . .
H4 H10 3.1995 no . .
H4 H14 2.4406 no . .
H4 H16 2.8556 no . .
H4 H17 2.4398 no . .
H4 H18A 2.9008 no . .
H4 H18B 3.5510 no . .
H4 H19 2.2250 no . .
H5 H14 2.4907 no . .
H5 H16 2.4603 no . .
H6 H13 2.1979 no . .
H6 H14 3.3056 no . .
H6 H17 2.7089 no . .
H6 H22A 2.2466 no . .
H6 H22B 2.8649 no . .
H8 H10 3.0122 no . .
H8 H17 2.7118 no . .
H8 H22A 2.0813 no . .
H8 H22B 2.5953 no . .
H9 H11 3.2165 no . .
H9 H21 2.0829 no . .
H9 H24 3.3244 no . .
H10 H17 3.4154 no . .
H10 H19 2.4710 no . .
H10 H22B 3.4933 no . .
H10 H23 2.2814 no . .
H10 H24 3.1662 no . .
H11 H21 2.7704 no . .
H11 H23 3.2377 no . .
H11 H24 2.2106 no . .
H13 H14 2.8535 no . .
H13 H16 2.5203 no . .
H13 H17 2.8544 no . .
H13 H22A 2.9416 no . .
H13 H22B 2.3093 no . .
H14 H16 2.8441 no . .
H14 H17 2.6793 no . .
H15 H18A 2.6290 no . .
H15 H18B 2.1967 no . .
H15 H20 2.6966 no . .
H17 H22A 2.2625 no . .
H17 H22B 2.7972 no . .
H18A H19 2.7596 no . .
H18A H20 2.4122 no . .
H18B H19 2.5801 no . .
H18B H20 2.8159 no . .
H19 H20 2.8598 no . .
H19 H23 2.8131 no . .
H19 H24 2.7966 no . .
H20 H21 2.4641 no . .
H20 H23 2.7219 no . .
H21 H23 2.6269 no . .
H21 H24 2.8577 no . .
H23 H24 2.8228 no . .
O1 H4 3.1801 no . 1_455
O1 H9 2.5044 no . 2_556
O1 H14 3.3512 no . 1_455
O1 H17 2.8361 no . 1_455
O2 H5 2.0702 no . 2_646
O2 H14 3.1028 no . 2_646
O2 H21 3.4426 no . 1_655
O3 H8 3.3315 no . 2_657
O3 H8 2.5334 no . 2_757
O3 H10 3.3443 no . 2_657
O3 H15 2.1013 no . 2_656
O3 H18B 3.4300 no . 2_656
O3 H22A 2.9298 no . 2_757
O3 H22B 3.2325 no . 2_657
O5 H9 2.0319 no . 2_556
O5 H14 3.0513 no . 1_455
O5 H15 3.4615 no . 2_656
O5 H18B 2.9046 no . 2_656
O5 H21 2.6941 no . 2_556
O6 H8 2.1926 no . 2_757
O6 H11 3.2614 no . 2_657
O6 H13 3.1233 no . 1_655
O6 H16 2.4731 no . 1_655
O8 H3 1.9489 no . 2_647
O8 H3 3.4973 no . 2_747
O8 H6 3.2788 no . 2_747
O8 H13 3.3345 no . 2_647
O8 H16 3.0215 no . 2_647
O8 H23 3.5709 no . 1_655
O9 H4 3.0063 no . 2_646
O9 H5 3.3388 no . 2_546
O9 H5 3.1889 no . 2_646
O9 H14 3.0005 no . 2_646
O9 H18A 2.7624 no . 2_546
O9 H18A 3.2828 no . 2_646
O9 H20 2.6887 no . 2_546
O10 H3 2.9253 no . 2_647
O10 H6 3.0238 no . 2_647
O10 H8 3.1157 no . 1_455
O10 H13 2.5126 no . 2_647
O10 H17 3.2783 no . 1_455
O11 H6 2.1082 no . 2_647
O11 H13 3.3334 no . 2_647
O11 H15 3.3440 no . 2_546
O11 H18A 3.5502 no . 2_546
O11 H22A 2.9779 no . 2_647
O11 H22B 3.3313 no . 2_647
O11 H24 3.4478 no . 1_455
O12 H3 3.5635 no . 2_647
O12 H17 3.1168 no . 1_455
O12 H23 3.2979 no . 1_655
O15 H3 3.1775 no . 2_646
O15 H5 3.1648 no . 2_646
O15 H11 2.0040 no . 2_556
O15 H22A 2.8505 no . 1_454
O15 H22B 3.1744 no . 1_554
O15 H24 3.5792 no . 2_656
C4 H9 3.1934 no . 2_556
C4 H17 3.3838 no . 1_455
C4 H23 3.5052 no . 1_655
C13 H8 3.0955 no . 2_757
C13 H16 3.1814 no . 1_655
C14 H8 3.0967 no . 2_757
C14 H9 3.4539 no . 2_656
C14 H15 3.1306 no . 2_656
C14 H16 3.1007 no . 1_655
C16 H9 2.9134 no . 2_556
C16 H14 3.0862 no . 1_455
C17 H16 3.5868 no . 1_655
C17 H23 3.2921 no . 1_655
C18 H5 2.8440 no . 2_646
C18 H9 3.2527 no . 2_556
C18 H11 2.9778 no . 2_556
C18 H20 3.4831 no . 1_655
C18 H24 3.5286 no . 2_656
C19 H9 3.5053 no . 2_556
C19 H21 3.3600 no . 1_655
C20 H5 2.9917 no . 2_646
C20 H9 3.2603 no . 2_556
C20 H18B 3.5990 no . 1_455
C21 H5 3.3937 no . 2_546
C21 H5 3.1574 no . 2_646
C21 H14 3.5904 no . 2_646
C21 H18A 3.5772 no . 2_546
C21 H19 3.4065 no . 1_455
C22 H3 2.8746 no . 2_647
C22 H11 3.4047 no . 2_657
C22 H15 3.3981 no . 1_656
C23 H6 3.4855 no . 2_647
C23 H17 3.2313 no . 1_455
C24 H6 3.2530 no . 2_647
H3 O8 1.9489 no . 2_657
H3 O8 3.4973 no . 2_757
H3 O10 2.9253 no . 2_657
H3 O12 3.5635 no . 2_657
H3 O15 3.1775 no . 2_656
H3 C22 2.8746 no . 2_657
H3 H8 2.5677 no . 2_657
H3 H8 2.8088 no . 2_757
H3 H10 2.7158 no . 2_657
H3 H15 2.5978 no . 2_656
H3 H22A 3.5377 no . 2_657
H3 H22A 3.1254 no . 2_757
H3 H22B 2.7328 no . 2_657
H4 O1 3.1801 no . 1_655
H4 O9 3.0063 no . 2_656
H4 H9 2.9611 no . 2_656
H4 H20 2.9993 no . 1_655
H4 H23 2.8885 no . 1_655
H5 O2 2.0702 no . 2_656
H5 O9 3.3388 no . 2_556
H5 O9 3.1889 no . 2_656
H5 O15 3.1648 no . 2_656
H5 C18 2.8440 no . 2_656
H5 C20 2.9917 no . 2_656
H5 C21 3.3937 no . 2_556
H5 C21 3.1574 no . 2_656
H5 H9 2.6851 no . 2_556
H5 H9 3.3567 no . 2_656
H5 H15 2.7071 no . 2_656
H5 H18B 2.2659 no . 2_656
H5 H19 3.5773 no . 2_656
H5 H21 2.7658 no . 2_556
H6 O8 3.2788 no . 2_757
H6 O10 3.0238 no . 2_657
H6 O11 2.1082 no . 2_657
H6 C23 3.4855 no . 2_657
H6 C24 3.2530 no . 2_657
H6 H8 2.6996 no . 2_757
H6 H11 2.4701 no . 2_657
H6 H13 3.0528 no . 1_655
H6 H16 3.0040 no . 1_655
H6 H22B 3.5179 no . 1_655
H6 H23 3.4229 no . 2_657
H6 H24 3.5663 no . 2_657
H8 O3 3.3315 no . 2_647
H8 O3 2.5334 no . 2_747
H8 O6 2.1926 no . 2_747
H8 O10 3.1157 no . 1_655
H8 C13 3.0955 no . 2_747
H8 C14 3.0967 no . 2_747
H8 H3 2.5677 no . 2_647
H8 H3 2.8088 no . 2_747
H8 H6 2.6996 no . 2_747
H8 H10 3.2819 no . 1_655
H8 H13 3.4917 no . 2_647
H8 H13 3.3858 no . 2_747
H8 H14 3.1641 no . 2_747
H8 H15 3.4484 no . 1_656
H8 H16 2.9550 no . 2_647
H8 H23 3.1870 no . 1_655
H9 O1 2.5044 no . 2_546
H9 O5 2.0319 no . 2_546
H9 C4 3.1934 no . 2_546
H9 C14 3.4539 no . 2_646
H9 C16 2.9134 no . 2_546
H9 C18 3.2527 no . 2_546
H9 C19 3.5053 no . 2_546
H9 C20 3.2603 no . 2_546
H9 H4 2.9611 no . 2_646
H9 H5 2.6851 no . 2_546
H9 H5 3.3567 no . 2_646
H9 H14 2.5441 no . 2_646
H9 H16 3.0272 no . 2_546
H9 H18A 2.6400 no . 2_546
H9 H20 2.8089 no . 2_546
H10 O3 3.3443 no . 2_647
H10 H3 2.7158 no . 2_647
H10 H8 3.2819 no . 1_455
H10 H13 2.9346 no . 2_647
H10 H17 3.0300 no . 1_455
H10 H23 3.4130 no . 1_655
H11 O6 3.2614 no . 2_647
H11 O15 2.0040 no . 2_546
H11 C18 2.9778 no . 2_546
H11 C22 3.4047 no . 2_647
H11 H6 2.4701 no . 2_647
H11 H15 2.5723 no . 2_546
H11 H18A 2.9048 no . 2_546
H11 H20 3.4619 no . 2_546
H11 H22A 2.7059 no . 2_647
H11 H22B 3.2186 no . 2_647
H11 H24 3.3652 no . 1_455
H13 O6 3.1233 no . 1_455
H13 O8 3.3345 no . 2_657
H13 O10 2.5126 no . 2_657
H13 O11 3.3334 no . 2_657
H13 H6 3.0528 no . 1_455
H13 H8 3.4917 no . 2_657
H13 H8 3.3858 no . 2_757
H13 H10 2.9346 no . 2_657
H14 O1 3.3512 no . 1_655
H14 O2 3.1028 no . 2_656
H14 O5 3.0513 no . 1_655
H14 O9 3.0005 no . 2_656
H14 C16 3.0862 no . 1_655
H14 C21 3.5904 no . 2_656
H14 H8 3.1641 no . 2_757
H14 H9 2.5441 no . 2_656
H14 H15 3.1251 no . 2_656
H14 H16 2.3816 no . 1_655
H15 O3 2.1013 no . 2_646
H15 O5 3.4615 no . 2_646
H15 O11 3.3440 no . 2_556
H15 C14 3.1306 no . 2_646
H15 C22 3.3981 no . 1_454
H15 H3 2.5978 no . 2_646
H15 H5 2.7071 no . 2_646
H15 H8 3.4484 no . 1_454
H15 H11 2.5723 no . 2_556
H15 H14 3.1251 no . 2_646
H15 H22A 2.6036 no . 1_454
H15 H22B 3.2811 no . 1_554
H16 O6 2.4731 no . 1_455
H16 O8 3.0215 no . 2_657
H16 C13 3.1814 no . 1_455
H16 C14 3.1007 no . 1_455
H16 C17 3.5868 no . 1_455
H16 H6 3.0040 no . 1_455
H16 H8 2.9550 no . 2_657
H16 H9 3.0272 no . 2_556
H16 H14 2.3816 no . 1_455
H16 H17 3.0129 no . 1_455
H17 O1 2.8361 no . 1_655
H17 O10 3.2783 no . 1_655
H17 O12 3.1168 no . 1_655
H17 C4 3.3838 no . 1_655
H17 C23 3.2313 no . 1_655
H17 H10 3.0300 no . 1_655
H17 H16 3.0129 no . 1_655
H17 H23 2.5737 no . 1_655
H18A O9 2.7624 no . 2_556
H18A O9 3.2828 no . 2_656
H18A O11 3.5502 no . 2_556
H18A C21 3.5772 no . 2_556
H18A H9 2.6400 no . 2_556
H18A H11 2.9048 no . 2_556
H18A H20 3.3269 no . 1_655
H18A H21 3.4431 no . 2_556
H18A H24 2.8750 no . 2_656
H18B O3 3.4300 no . 2_646
H18B O5 2.9046 no . 2_646
H18B C20 3.5990 no . 1_655
H18B H5 2.2659 no . 2_646
H18B H20 2.7806 no . 1_655
H18B H21 2.9148 no . 1_655
H19 C21 3.4065 no . 1_655
H19 H5 3.5773 no . 2_646
H19 H20 3.1053 no . 1_655
H19 H21 2.5119 no . 1_655
H19 H23 2.7883 no . 1_655
H20 O9 2.6887 no . 2_556
H20 C18 3.4831 no . 1_455
H20 H4 2.9993 no . 1_455
H20 H9 2.8089 no . 2_556
H20 H11 3.4619 no . 2_556
H20 H18A 3.3269 no . 1_455
H20 H18B 2.7806 no . 1_455
H20 H19 3.1053 no . 1_455
H21 O2 3.4426 no . 1_455
H21 O5 2.6941 no . 2_546
H21 C19 3.3600 no . 1_455
H21 H5 2.7658 no . 2_546
H21 H18A 3.4431 no . 2_546
H21 H18B 2.9148 no . 1_455
H21 H19 2.5119 no . 1_455
H21 H24 3.2344 no . 1_455
H22A O3 2.9298 no . 2_747
H22A O11 2.9779 no . 2_657
H22A O15 2.8505 no . 1_656
H22A H3 3.5377 no . 2_647
H22A H3 3.1254 no . 2_747
H22A H11 2.7059 no . 2_657
H22A H15 2.6036 no . 1_656
H22A H22B 3.5591 no . 1_655
H22B O3 3.2325 no . 2_647
H22B O11 3.3313 no . 2_657
H22B O15 3.1744 no . 1_556
H22B H3 2.7328 no . 2_647
H22B H6 3.5179 no . 1_455
H22B H11 3.2186 no . 2_657
H22B H15 3.2811 no . 1_556
H22B H22A 3.5591 no . 1_455
H22B H24 3.4534 no . 2_657
H23 O8 3.5709 no . 1_455
H23 O12 3.2979 no . 1_455
H23 C4 3.5052 no . 1_455
H23 C17 3.2921 no . 1_455
H23 H4 2.8885 no . 1_455
H23 H6 3.4229 no . 2_647
H23 H8 3.1870 no . 1_455
H23 H10 3.4130 no . 1_455
H23 H17 2.5737 no . 1_455
H23 H19 2.7883 no . 1_455
H24 O11 3.4478 no . 1_655
H24 O15 3.5792 no . 2_646
H24 C18 3.5286 no . 2_646
H24 H6 3.5663 no . 2_647
H24 H11 3.3652 no . 1_655
H24 H18A 2.8750 no . 2_646
H24 H21 3.2344 no . 1_655
H24 H22B 3.4534 no . 2_647

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3 O8 . . 2_657 2.727(12) 0.820 1.949 158.1 no
O5 H5 O2 . . 2_656 2.751(12) 0.820 2.070 140.3 no
O5 H5 O3 . . . 2.899(12) 0.820 2.534 108.4 no
O6 H6 O11 . . 2_657 2.816(11) 0.820 2.108 144.5 no
O8 H8 O6 . . 2_747 2.818(13) 0.820 2.193 133.2 no
O9 H9 O5 . . 2_546 2.771(13) 0.820 2.032 149.8 no
O10 H10 O12 . . . 2.779(14) 0.820 1.980 164.7 no
O11 H11 O9 . . . 2.894(12) 0.820 2.600 102.8 no
O11 H11 O15 . . 2_546 2.792(14) 0.820 2.004 160.9 no
O15 H15 O2 . . . 2.899(13) 0.820 2.591 103.9 no
O15 H15 O3 . . 2_646 2.812(13) 0.820 2.101 144.9 no

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 970544'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_PROCESS

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

_chemical_formula_sum            'C24 H18'
_chemical_formula_moiety         'C24 H18'
_chemical_formula_weight         306.41
_chemical_melting_point          ?
_chemical_absolute_configuration unk

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33
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 1/2+X,1/2-Y,+Z
4 -X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.5958(2)
_cell_length_b                   19.7480(14)
_cell_length_c                   11.2510(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1687.68(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17045
_cell_measurement_theta_min      3.93
_cell_measurement_theta_max      68.03
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.800
_exptl_crystal_size_min          0.800
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648.00
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_T_max  0.950

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

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            35707
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_theta_max         68.19
_diffrn_reflns_theta_min         4.48
_diffrn_reflns_theta_full        68.19
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_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             1625
_reflns_number_gt                934
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0993
_refine_ls_wR_factor_ref         0.3082
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1617
_refine_ls_number_parameters     218
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1800P)²+0.4000P] 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         0.34
_refine_diff_density_min         -0.19
_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 0.0181 0.0091
;
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)
;

#==============================================================================
# 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2482(10) 0.2680(4) 0.6055(8) 0.093(2) Uani 1 4 0 d . . .
C2 C 0.2184(10) 0.3295(4) 0.6617(8) 0.088(2) Uani 1 4 0 d . . .
C3 C 0.2169(11) 0.3913(4) 0.6022(7) 0.092(2) Uani 1 4 0 d . . .
C4 C 0.2489(11) 0.3896(4) 0.4808(8) 0.091(2) Uani 1 4 0 d . . .
C5 C 0.2804(10) 0.3304(4) 0.4183(7) 0.089(2) Uani 1 4 0 d . . .
C6 C 0.2788(12) 0.2698(4) 0.4824(7) 0.089(2) Uani 1 4 0 d . . .
C7 C 0.2476(10) 0.2042(4) 0.6692(7) 0.089(2) Uani 1 4 0 d . . .
C8 C 0.3142(13) 0.1994(4) 0.7849(9) 0.108(3) Uani 1 4 0 d . . .
C9 C 0.3124(16) 0.1398(5) 0.8482(9) 0.125(3) Uani 1 4 0 d . . .
C10 C 0.2419(14) 0.0818(5) 0.7938(11) 0.125(3) Uani 1 4 0 d . . .
C11 C 0.1835(14) 0.0862(5) 0.6822(10) 0.116(3) Uani 1 4 0 d . . .
C12 C 0.1825(12) 0.1449(4) 0.6216(8) 0.103(2) Uani 1 4 0 d . . .
C13 C 0.1843(11) 0.4557(4) 0.6649(8) 0.093(2) Uani 1 4 0 d . . .
C14 C 0.0922(13) 0.5074(5) 0.6129(10) 0.109(3) Uani 1 4 0 d . . .
C15 C 0.0522(13) 0.5668(4) 0.6705(11) 0.117(3) Uani 1 4 0 d . . .
C16 C 0.1091(15) 0.5746(6) 0.7879(13) 0.129(3) Uani 1 4 0 d . . .
C17 C 0.2039(15) 0.5238(5) 0.8402(9) 0.117(3) Uani 1 4 0 d . . .
C18 C 0.2397(12) 0.4648(4) 0.7811(9) 0.108(3) Uani 1 4 0 d . . .
C19 C 0.3137(11) 0.3307(4) 0.2892(8) 0.091(2) Uani 1 4 0 d . . .
C20 C 0.2516(13) 0.2813(4) 0.2147(8) 0.100(3) Uani 1 4 0 d . . .
C21 C 0.2846(16) 0.2824(5) 0.0944(9) 0.117(3) Uani 1 4 0 d . . .
C22 C 0.3880(13) 0.3325(5) 0.0460(9) 0.113(3) Uani 1 4 0 d . . .
C23 C 0.4526(14) 0.3809(5) 0.1169(10) 0.114(3) Uani 1 4 0 d . . .
C24 C 0.4195(13) 0.3811(4) 0.2384(9) 0.103(3) Uani 1 4 0 d . . .
H1 H 0.19836 0.32935 0.74329 0.1055 Uiso 1 4 0 calc R . .
H2 H 0.24917 0.43028 0.43932 0.1093 Uiso 1 4 0 calc R . .
H3 H 0.29861 0.22934 0.44229 0.1062 Uiso 1 4 0 calc R . .
H4 H 0.36147 0.23788 0.82021 0.1302 Uiso 1 4 0 calc R . .
H5 H 0.35677 0.13797 0.92517 0.1504 Uiso 1 4 0 calc R . .
H6 H 0.23604 0.04094 0.83492 0.1502 Uiso 1 4 0 calc R . .
H7 H 0.14202 0.04732 0.64497 0.1392 Uiso 1 4 0 calc R . .
H8 H 0.13639 0.14551 0.54504 0.1232 Uiso 1 4 0 calc R . .
H9 H 0.05478 0.50205 0.5347 0.1304 Uiso 1 4 0 calc R . .
H10 H -0.01091 0.60088 0.63245 0.1401 Uiso 1 4 0 calc R . .
H11 H 0.08278 0.61389 0.82995 0.1547 Uiso 1 4 0 calc R . .
H12 H 0.24492 0.52948 0.91747 0.1410 Uiso 1 4 0 calc R . .
H13 H 0.30169 0.43048 0.81935 0.1294 Uiso 1 4 0 calc R . .
H14 H 0.18516 0.24611 0.24628 0.1195 Uiso 1 4 0 calc R . .
H15 H 0.23682 0.24904 0.04569 0.1401 Uiso 1 4 0 calc R . .
H16 H 0.41266 0.33273 -0.03498 0.1351 Uiso 1 4 0 calc R . .
H17 H 0.52126 0.4151 0.08411 0.1370 Uiso 1 4 0 calc R . .
H18 H 0.46763 0.41487 0.2861 0.1237 Uiso 1 4 0 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_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
C1 C2 1.387(12) yes . .
C1 C6 1.404(12) yes . .
C1 C7 1.450(12) yes . .
C2 C3 1.393(11) yes . .
C3 C4 1.387(12) yes . .
C3 C13 1.475(12) yes . .
C4 C5 1.385(12) yes . .
C5 C6 1.398(11) yes . .
C5 C19 1.473(12) yes . .
C7 C8 1.399(13) yes . .
C7 C12 1.379(12) yes . .
C8 C9 1.376(14) yes . .
C9 C10 1.405(15) yes . .
C10 C11 1.335(17) yes . .
C11 C12 1.344(13) yes . .
C13 C14 1.369(12) yes . .
C13 C18 1.386(13) yes . .
C14 C15 1.375(13) yes . .
C15 C16 1.399(18) yes . .
C16 C17 1.368(16) yes . .
C17 C18 1.369(14) yes . .
C19 C20 1.370(12) yes . .
C19 C24 1.402(12) yes . .
C20 C21 1.376(14) yes . .
C21 C22 1.376(14) yes . .
C22 C23 1.338(14) yes . .
C23 C24 1.391(15) yes . .
C2 H1 0.930 no . .
C4 H2 0.930 no . .
C6 H3 0.930 no . .
C8 H4 0.930 no . .
C9 H5 0.930 no . .
C10 H6 0.930 no . .
C11 H7 0.930 no . .
C12 H8 0.930 no . .
C14 H9 0.930 no . .
C15 H10 0.930 no . .
C16 H11 0.930 no . .
C17 H12 0.930 no . .
C18 H13 0.930 no . .
C20 H14 0.930 no . .
C21 H15 0.930 no . .
C22 H16 0.930 no . .
C23 H17 0.930 no . .
C24 H18 0.930 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
C2 C1 C6 117.1(8) yes . . .
C2 C1 C7 122.3(8) yes . . .
C6 C1 C7 120.7(8) yes . . .
C1 C2 C3 123.3(8) yes . . .
C2 C3 C4 116.8(8) yes . . .
C2 C3 C13 121.8(7) yes . . .
C4 C3 C13 121.4(7) yes . . .
C3 C4 C5 123.5(8) yes . . .
C4 C5 C6 117.3(8) yes . . .
C4 C5 C19 121.8(7) yes . . .
C6 C5 C19 120.9(7) yes . . .
C1 C6 C5 122.2(7) yes . . .
C1 C7 C8 121.2(7) yes . . .
C1 C7 C12 123.1(8) yes . . .
C8 C7 C12 115.7(8) yes . . .
C7 C8 C9 122.4(9) yes . . .
C8 C9 C10 118.4(10) yes . . .
C9 C10 C11 118.8(10) yes . . .
C10 C11 C12 122.4(9) yes . . .
C7 C12 C11 122.2(9) yes . . .
C3 C13 C14 121.6(8) yes . . .
C3 C13 C18 120.8(7) yes . . .
C14 C13 C18 117.5(8) yes . . .
C13 C14 C15 123.2(10) yes . . .
C14 C15 C16 118.1(9) yes . . .
C15 C16 C17 119.2(10) yes . . .
C16 C17 C18 121.3(10) yes . . .
C13 C18 C17 120.6(9) yes . . .
C5 C19 C20 122.8(8) yes . . .
C5 C19 C24 120.2(8) yes . . .
C20 C19 C24 117.0(9) yes . . .
C19 C20 C21 121.9(9) yes . . .
C20 C21 C22 120.2(9) yes . . .
C21 C22 C23 119.1(9) yes . . .
C22 C23 C24 121.5(9) yes . . .
C19 C24 C23 120.1(8) yes . . .
C1 C2 H1 118.360 no . . .
C3 C2 H1 118.369 no . . .
C3 C4 H2 118.269 no . . .
C5 C4 H2 118.265 no . . .
C1 C6 H3 118.921 no . . .
C5 C6 H3 118.928 no . . .
C7 C8 H4 118.810 no . . .
C9 C8 H4 118.806 no . . .
C8 C9 H5 120.772 no . . .
C10 C9 H5 120.781 no . . .
C9 C10 H6 120.597 no . . .
C11 C10 H6 120.583 no . . .
C10 C11 H7 118.795 no . . .
C12 C11 H7 118.791 no . . .
C7 C12 H8 118.918 no . . .
C11 C12 H8 118.908 no . . .
C13 C14 H9 118.375 no . . .
C15 C14 H9 118.389 no . . .
C14 C15 H10 120.936 no . . .
C16 C15 H10 120.947 no . . .
C15 C16 H11 120.389 no . . .
C17 C16 H11 120.387 no . . .
C16 C17 H12 119.334 no . . .
C18 C17 H12 119.327 no . . .
C13 C18 H13 119.721 no . . .
C17 C18 H13 119.727 no . . .
C19 C20 H14 119.040 no . . .
C21 C20 H14 119.037 no . . .
C20 C21 H15 119.875 no . . .
C22 C21 H15 119.878 no . . .
C21 C22 H16 120.427 no . . .
C23 C22 H16 120.430 no . . .
C22 C23 H17 119.240 no . . .
C24 C23 H17 119.234 no . . .
C19 C24 H18 119.941 no . . .
C23 C24 H18 119.928 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
C2 C1 C6 C5 0.3(11) no . . . .
C6 C1 C2 C3 0.3(11) no . . . .
C2 C1 C7 C8 -36.3(11) no . . . .
C2 C1 C7 C12 143.5(7) no . . . .
C7 C1 C2 C3 -179.5(6) no . . . .
C6 C1 C7 C8 143.9(7) no . . . .
C6 C1 C7 C12 -36.2(11) no . . . .
C7 C1 C6 C5 -179.9(7) no . . . .
C1 C2 C3 C4 -0.6(12) no . . . .
C1 C2 C3 C13 179.8(7) no . . . .
C2 C3 C4 C5 0.3(12) no . . . .
C2 C3 C13 C14 -144.2(7) no . . . .
C2 C3 C13 C18 32.9(11) no . . . .
C4 C3 C13 C14 36.2(12) no . . . .
C4 C3 C13 C18 -146.6(7) no . . . .
C13 C3 C4 C5 179.9(7) no . . . .
C3 C4 C5 C6 0.2(12) no . . . .
C3 C4 C5 C19 180.0(7) no . . . .
C4 C5 C6 C1 -0.5(12) no . . . .
C4 C5 C19 C20 -142.5(7) no . . . .
C4 C5 C19 C24 40.5(11) no . . . .
C6 C5 C19 C20 37.3(11) no . . . .
C6 C5 C19 C24 -139.7(7) no . . . .
C19 C5 C6 C1 179.7(7) no . . . .
C1 C7 C8 C9 178.8(7) no . . . .
C1 C7 C12 C11 179.9(7) no . . . .
C8 C7 C12 C11 -0.2(12) no . . . .
C12 C7 C8 C9 -1.1(13) no . . . .
C7 C8 C9 C10 0.4(15) no . . . .
C8 C9 C10 C11 1.6(16) no . . . .
C9 C10 C11 C12 -3.0(16) no . . . .
C10 C11 C12 C7 2.3(15) no . . . .
C3 C13 C14 C15 176.9(7) no . . . .
C3 C13 C18 C17 -177.8(7) no . . . .
C14 C13 C18 C17 -0.6(12) no . . . .
C18 C13 C14 C15 -0.4(13) no . . . .
C13 C14 C15 C16 0.1(14) no . . . .
C14 C15 C16 C17 1.0(15) no . . . .
C15 C16 C17 C18 -1.9(16) no . . . .
C16 C17 C18 C13 1.7(15) no . . . .
C5 C19 C20 C21 -179.8(7) no . . . .
C5 C19 C24 C23 179.2(7) no . . . .
C20 C19 C24 C23 2.0(12) no . . . .
C24 C19 C20 C21 -2.7(13) no . . . .
C19 C20 C21 C22 2.4(15) no . . . .
C20 C21 C22 C23 -1.4(15) no . . . .
C21 C22 C23 C24 0.8(15) no . . . .
C22 C23 C24 C19 -1.2(15) 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
C1 C4 2.780(12) no . .
C2 C5 2.780(12) no . .
C2 C8 3.008(12) no . .
C2 C18 2.995(12) no . .
C3 C6 2.791(11) no . .
C4 C14 3.006(13) no . .
C4 C24 3.024(13) no . .
C6 C12 3.012(12) no . .
C6 C20 3.028(12) no . .
C7 C10 2.795(14) no . .
C8 C11 2.705(13) no . .
C9 C12 2.735(14) no . .
C13 C16 2.786(15) no . .
C14 C17 2.715(15) no . .
C15 C18 2.764(13) no . .
C19 C22 2.795(13) no . .
C20 C23 2.721(14) no . .
C21 C24 2.735(14) no . .
C2 C8 3.416(13) no . 3_455
C2 C12 3.590(12) no . 3_555
C4 C16 3.551(15) no . 4_564
C8 C2 3.416(13) no . 3_555
C12 C2 3.590(12) no . 3_455
C16 C4 3.551(15) no . 4_565
C1 H4 2.6328 no . .
C1 H8 2.6522 no . .
C2 H2 3.2065 no . .
C2 H3 3.2212 no . .
C2 H4 2.7623 no . .
C2 H13 2.7433 no . .
C3 H9 2.6227 no . .
C3 H13 2.6426 no . .
C4 H1 3.2063 no . .
C4 H3 3.2159 no . .
C4 H9 2.7343 no . .
C4 H18 2.7948 no . .
C5 H14 2.6532 no . .
C5 H18 2.6485 no . .
C6 H1 3.2204 no . .
C6 H2 3.2139 no . .
C6 H8 2.7732 no . .
C6 H14 2.7897 no . .
C7 H1 2.6356 no . .
C7 H3 2.6298 no . .
C7 H5 3.2693 no . .
C7 H7 3.2111 no . .
C8 H1 2.7534 no . .
C8 H6 3.2342 no . .
C8 H8 3.1996 no . .
C9 H7 3.1996 no . .
C10 H4 3.2279 no . .
C10 H8 3.1724 no . .
C11 H5 3.2015 no . .
C12 H3 2.7622 no . .
C12 H4 3.1959 no . .
C12 H6 3.1841 no . .
C13 H1 2.6484 no . .
C13 H2 2.6330 no . .
C13 H10 3.2487 no . .
C13 H12 3.2271 no . .
C14 H2 2.7484 no . .
C14 H11 3.2239 no . .
C14 H13 3.1997 no . .
C15 H12 3.2264 no . .
C16 H9 3.2157 no . .
C16 H13 3.2201 no . .
C17 H10 3.2317 no . .
C18 H1 2.7261 no . .
C18 H9 3.1941 no . .
C18 H11 3.2241 no . .
C19 H2 2.6380 no . .
C19 H3 2.6429 no . .
C19 H15 3.2327 no . .
C19 H17 3.2541 no . .
C20 H3 2.7819 no . .
C20 H16 3.2277 no . .
C20 H18 3.2081 no . .
C21 H17 3.1807 no . .
C22 H14 3.2190 no . .
C22 H18 3.2110 no . .
C23 H15 3.1788 no . .
C24 H2 2.7792 no . .
C24 H14 3.2073 no . .
C24 H16 3.2217 no . .
H1 H4 2.3552 no . .
H1 H13 2.3102 no . .
H2 H9 2.3110 no . .
H2 H18 2.4120 no . .
H3 H8 2.3654 no . .
H3 H14 2.3907 no . .
H4 H5 2.2997 no . .
H5 H6 2.3545 no . .
H6 H7 2.2568 no . .
H7 H8 2.2418 no . .
H9 H10 2.2951 no . .
H10 H11 2.3473 no . .
H11 H12 2.2946 no . .
H12 H13 2.2862 no . .
H14 H15 2.2914 no . .
H15 H16 2.3107 no . .
H16 H17 2.2631 no . .
H17 H18 2.3088 no . .
C1 H8 3.4750 no . 3_555
C2 H4 3.5066 no . 3_455
C2 H8 3.4714 no . 3_555
C3 H7 3.4825 no . 3_555
C3 H8 3.3306 no . 3_555
C4 H6 3.4125 no . 2_554
C4 H8 3.1088 no . 3_555
C4 H11 3.0388 no . 4_564
C5 H8 3.0938 no . 3_555
C5 H11 3.1317 no . 4_564
C6 H8 3.2668 no . 3_555
C7 H1 3.5852 no . 3_555
C7 H4 3.5777 no . 3_455
C8 H1 3.0090 no . 3_555
C8 H15 3.1494 no . 1_556
C8 H16 3.4061 no . 1_556
C9 H1 3.2186 no . 3_555
C9 H9 3.5805 no . 2_545
C9 H15 3.1499 no . 1_556
C9 H16 3.3529 no . 3_456
C10 H2 3.4104 no . 2_545
C10 H9 3.4935 no . 2_545
C10 H13 3.3649 no . 3_455
C10 H16 3.5800 no . 3_456
C11 H12 3.2283 no . 2_544
C11 H13 3.3018 no . 3_455
C12 H12 3.2821 no . 2_544
C13 H7 3.4843 no . 3_555
C13 H17 3.5126 no . 4_665
C14 H5 3.3553 no . 2_554
C14 H6 3.4525 no . 2_554
C14 H12 3.4523 no . 4_564
C14 H17 3.3271 no . 4_665
C15 H5 3.1732 no . 2_554
C15 H17 3.4014 no . 4_665
C16 H2 3.2120 no . 4_565
C16 H3 3.5837 no . 2_555
C16 H9 3.3988 no . 4_565
C16 H18 3.2219 no . 4_665
C17 H8 3.5437 no . 2_555
C17 H9 2.9850 no . 4_565
C17 H18 2.8392 no . 4_665
C18 H7 3.4267 no . 3_555
C18 H16 3.5785 no . 1_556
C18 H18 3.2549 no . 4_665
C19 H10 3.1982 no . 4_564
C19 H11 3.2370 no . 4_564
C19 H14 3.2395 no . 3_555
C20 H10 3.0998 no . 4_564
C20 H11 3.5232 no . 4_564
C20 H14 3.3565 no . 3_555
C21 H4 3.2605 no . 1_554
C21 H5 3.4724 no . 1_554
C21 H10 3.1339 no . 4_564
C21 H14 3.5346 no . 3_555
C21 H15 3.5334 no . 3_555
C22 H4 3.1598 no . 1_554
C22 H10 3.2988 no . 4_564
C22 H13 3.2675 no . 1_554
C22 H14 3.5471 no . 3_555
C22 H15 3.1004 no . 3_555
C23 H7 3.3797 no . 2_554
C23 H10 3.3789 no . 4_564
C23 H14 3.3951 no . 3_555
C23 H15 3.4471 no . 3_555
C24 H6 3.5402 no . 2_554
C24 H7 3.4776 no . 2_554
C24 H10 3.3437 no . 4_564
C24 H14 3.2241 no . 3_555
H1 C7 3.5852 no . 3_455
H1 C8 3.0090 no . 3_455
H1 C9 3.2186 no . 3_455
H1 H4 3.0100 no . 3_455
H1 H5 3.3669 no . 3_455
H1 H16 2.9795 no . 1_556
H2 C10 3.4104 no . 2_554
H2 C16 3.2120 no . 4_564
H2 H6 2.4835 no . 2_554
H2 H8 3.5080 no . 3_555
H2 H11 2.9381 no . 4_564
H3 C16 3.5837 no . 2_544
H3 H11 2.7581 no . 2_544
H4 C2 3.5066 no . 3_555
H4 C7 3.5777 no . 3_555
H4 C21 3.2605 no . 1_556
H4 C22 3.1598 no . 1_556
H4 H1 3.0100 no . 3_555
H4 H15 2.7168 no . 1_556
H4 H16 2.5128 no . 1_556
H5 C14 3.3553 no . 2_545
H5 C15 3.1732 no . 2_545
H5 C21 3.4724 no . 1_556
H5 H1 3.3669 no . 3_555
H5 H9 3.0290 no . 2_545
H5 H10 2.7104 no . 2_545
H5 H15 2.7349 no . 1_556
H5 H16 3.4519 no . 3_456
H5 H17 3.2849 no . 3_456
H6 C4 3.4125 no . 2_545
H6 C14 3.4525 no . 2_545
H6 C24 3.5402 no . 2_545
H6 H2 2.4835 no . 2_545
H6 H9 2.8577 no . 2_545
H6 H13 3.3518 no . 3_455
H6 H17 3.3579 no . 3_456
H6 H18 2.9822 no . 2_545
H7 C3 3.4825 no . 3_455
H7 C13 3.4843 no . 3_455
H7 C18 3.4267 no . 3_455
H7 C23 3.3797 no . 2_545
H7 C24 3.4776 no . 2_545
H7 H9 3.5099 no . 3_555
H7 H12 2.7227 no . 2_544
H7 H13 3.2748 no . 3_455
H7 H17 2.9707 no . 2_545
H7 H18 3.1712 no . 2_545
H8 C1 3.4750 no . 3_455
H8 C2 3.4714 no . 3_455
H8 C3 3.3306 no . 3_455
H8 C4 3.1088 no . 3_455
H8 C5 3.0938 no . 3_455
H8 C6 3.2668 no . 3_455
H8 C17 3.5437 no . 2_544
H8 H2 3.5080 no . 3_455
H8 H11 3.2858 no . 2_544
H8 H12 2.8501 no . 2_544
H8 H18 3.3989 no . 3_455
H9 C9 3.5805 no . 2_554
H9 C10 3.4935 no . 2_554
H9 C16 3.3988 no . 4_564
H9 C17 2.9850 no . 4_564
H9 H5 3.0290 no . 2_554
H9 H6 2.8577 no . 2_554
H9 H7 3.5099 no . 3_455
H9 H11 3.4119 no . 4_564
H9 H12 2.7036 no . 4_564
H10 C19 3.1982 no . 4_565
H10 C20 3.0998 no . 4_565
H10 C21 3.1339 no . 4_565
H10 C22 3.2988 no . 4_565
H10 C23 3.3789 no . 4_565
H10 C24 3.3437 no . 4_565
H10 H5 2.7104 no . 2_554
H10 H14 3.5387 no . 4_565
H10 H15 3.5611 no . 4_565
H11 C4 3.0388 no . 4_565
H11 C5 3.1317 no . 4_565
H11 C19 3.2370 no . 4_565
H11 C20 3.5232 no . 4_565
H11 H2 2.9381 no . 4_565
H11 H3 2.7581 no . 2_555
H11 H8 3.2858 no . 2_555
H11 H9 3.4119 no . 4_565
H11 H14 3.2880 no . 2_555
H11 H14 3.5598 no . 4_565
H11 H18 3.4969 no . 4_665
H12 C11 3.2283 no . 2_555
H12 C12 3.2821 no . 2_555
H12 C14 3.4523 no . 4_565
H12 H7 2.7227 no . 2_555
H12 H8 2.8501 no . 2_555
H12 H9 2.7036 no . 4_565
H12 H18 2.8565 no . 4_665
H13 C10 3.3649 no . 3_555
H13 C11 3.3018 no . 3_555
H13 C22 3.2675 no . 1_556
H13 H6 3.3518 no . 3_555
H13 H7 3.2748 no . 3_555
H13 H16 2.6689 no . 1_556
H13 H17 3.4274 no . 1_556
H13 H18 3.5408 no . 4_665
H14 C19 3.2395 no . 3_455
H14 C20 3.3565 no . 3_455
H14 C21 3.5346 no . 3_455
H14 C22 3.5471 no . 3_455
H14 C23 3.3951 no . 3_455
H14 C24 3.2241 no . 3_455
H14 H10 3.5387 no . 4_564
H14 H11 3.2880 no . 2_544
H14 H11 3.5598 no . 4_564
H15 C8 3.1494 no . 1_554
H15 C9 3.1499 no . 1_554
H15 C21 3.5334 no . 3_455
H15 C22 3.1004 no . 3_455
H15 C23 3.4471 no . 3_455
H15 H4 2.7168 no . 1_554
H15 H5 2.7349 no . 1_554
H15 H10 3.5611 no . 4_564
H15 H16 3.0812 no . 3_455
H16 C8 3.4061 no . 1_554
H16 C9 3.3529 no . 3_554
H16 C10 3.5800 no . 3_554
H16 C18 3.5785 no . 1_554
H16 H1 2.9795 no . 1_554
H16 H4 2.5128 no . 1_554
H16 H5 3.4519 no . 3_554
H16 H13 2.6689 no . 1_554
H16 H15 3.0812 no . 3_555
H17 C13 3.5126 no . 4_664
H17 C14 3.3271 no . 4_664
H17 C15 3.4014 no . 4_664
H17 H5 3.2849 no . 3_554
H17 H6 3.3579 no . 3_554
H17 H7 2.9707 no . 2_554
H17 H13 3.4274 no . 1_554
H18 C16 3.2219 no . 4_664
H18 C17 2.8392 no . 4_664
H18 C18 3.2549 no . 4_664
H18 H6 2.9822 no . 2_554
H18 H7 3.1712 no . 2_554
H18 H8 3.3989 no . 3_555
H18 H11 3.4969 no . 4_664
H18 H12 2.8565 no . 4_664
H18 H13 3.5408 no . 4_664

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 970545'
