# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_C10-DNBDF-NW
_database_code_depnum_ccdc_archive 'CCDC 1400149'
_audit_update_record             
;
2015-05-10 deposited with the CCDC.
2016-03-02 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C46 H54 O2'
_chemical_formula_moiety         'C46 H54 O2'
_chemical_formula_weight         638.93
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
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
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.3950(5)
_cell_length_b                   5.8775(4)
_cell_length_c                   80.760(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3510.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5135
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      68.24
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.005
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384.00
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_T_max  0.997

#==============================================================================
# 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 191R'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            36598
_diffrn_reflns_av_R_equivalents  0.1986
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -86
_diffrn_reflns_limit_l_max       96
_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             3204
_reflns_number_gt                1821
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1178
_refine_ls_wR_factor_ref         0.3051
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3204
_refine_ls_number_parameters     217
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1394P)²+1.8513P] 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          0.004
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.460
_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)
;
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 0.8982(3) 0.7807(5) 0.97480(3) 0.0443(8) Uani 1.0 8 d . . .
C1 C 0.9113(5) 0.7137(8) 0.94508(4) 0.0448(10) Uani 1.0 8 d . . .
C2 C 0.9405(5) 0.6513(7) 0.96101(4) 0.0416(10) Uani 1.0 8 d . . .
C3 C 1.0188(5) 0.4391(8) 0.96556(4) 0.0416(10) Uani 1.0 8 d . . .
C4 C 1.0701(5) 0.2899(8) 0.95348(4) 0.0448(10) Uani 1.0 8 d . . .
C5 C 1.0422(5) 0.3477(8) 0.93665(4) 0.0419(10) Uani 1.0 8 d . . .
C6 C 1.0908(5) 0.1989(8) 0.92369(5) 0.0448(10) Uani 1.0 8 d . . .
C7 C 1.0588(5) 0.2523(8) 0.90751(5) 0.0494(11) Uani 1.0 8 d . . .
C8 C 0.9721(5) 0.4598(8) 0.90319(5) 0.0457(10) Uani 1.0 8 d . . .
C9 C 0.9274(5) 0.6073(8) 0.91546(4) 0.0456(10) Uani 1.0 8 d . . .
C10 C 0.9611(5) 0.5609(7) 0.93247(4) 0.0420(10) Uani 1.0 8 d . . .
C11 C 0.9246(6) 0.5042(8) 0.88531(5) 0.0540(12) Uani 1.0 8 d . . .
C12 C 1.0272(6) 0.6931(8) 0.87642(5) 0.0521(12) Uani 1.0 8 d . . .
C13 C 0.9613(6) 0.7246(8) 0.85873(5) 0.0529(12) Uani 1.0 8 d . . .
C14 C 1.0432(6) 0.9237(9) 0.84950(4) 0.0566(12) Uani 1.0 8 d . . .
C15 C 0.9682(6) 0.9516(9) 0.83212(5) 0.0574(12) Uani 1.0 8 d . . .
C16 C 1.0440(6) 1.1503(9) 0.82230(5) 0.0613(13) Uani 1.0 8 d . . .
C17 C 0.9645(6) 1.1714(9) 0.80507(5) 0.0617(13) Uani 1.0 8 d . . .
C18 C 1.0389(7) 1.3678(9) 0.79486(5) 0.0636(14) Uani 1.0 8 d . . .
C19 C 0.9598(8) 1.3861(11) 0.77784(5) 0.0796(17) Uani 1.0 8 d . . .
C20 C 1.0365(9) 1.5757(12) 0.76741(5) 0.094(2) Uani 1.0 8 d . . .
C21 C 1.0220(5) 0.4405(8) 0.98358(4) 0.0418(10) Uani 1.0 8 d . . .
C22 C 0.9456(5) 0.6478(7) 0.98834(4) 0.0427(10) Uani 1.0 8 d . . .
C23 C 0.9223(5) 0.7174(8) 1.00450(4) 0.0435(10) Uani 1.0 8 d . . .
H1 H 0.8597 0.8538 0.9426 0.0537 Uiso 1.0 8 calc R . .
H4 H 1.1228 0.1515 0.9563 0.0538 Uiso 1.0 8 calc R . .
H6 H 1.1460 0.0611 0.9262 0.0537 Uiso 1.0 8 calc R . .
H7 H 1.0940 0.1518 0.8992 0.0592 Uiso 1.0 8 calc R . .
H9 H 0.8726 0.7442 0.9126 0.0547 Uiso 1.0 8 calc R . .
H11A H 0.7967 0.5395 0.8848 0.0648 Uiso 1.0 8 calc R . .
H11B H 0.9432 0.3641 0.8792 0.0648 Uiso 1.0 8 calc R . .
H12A H 1.0119 0.8346 0.8824 0.0625 Uiso 1.0 8 calc R . .
H12B H 1.1551 0.6568 0.8763 0.0625 Uiso 1.0 8 calc R . .
H13A H 0.9869 0.5866 0.8526 0.0635 Uiso 1.0 8 calc R . .
H13B H 0.8310 0.7438 0.8589 0.0635 Uiso 1.0 8 calc R . .
H14A H 1.1731 0.9027 0.8488 0.0679 Uiso 1.0 8 calc R . .
H14B H 1.0207 1.0621 0.8557 0.0679 Uiso 1.0 8 calc R . .
H15A H 0.8381 0.9695 0.8329 0.0689 Uiso 1.0 8 calc R . .
H15B H 0.9915 0.8126 0.8260 0.0689 Uiso 1.0 8 calc R . .
H16A H 1.0208 1.2900 0.8283 0.0735 Uiso 1.0 8 calc R . .
H16B H 1.1740 1.1326 0.8214 0.0735 Uiso 1.0 8 calc R . .
H17A H 0.8345 1.1897 0.8061 0.0740 Uiso 1.0 8 calc R . .
H17B H 0.9865 1.0306 0.7991 0.0740 Uiso 1.0 8 calc R . .
H18A H 1.0162 1.5088 0.8007 0.0763 Uiso 1.0 8 calc R . .
H18B H 1.1689 1.3500 0.7939 0.0763 Uiso 1.0 8 calc R . .
H19A H 0.8303 1.4083 0.7789 0.0955 Uiso 1.0 8 calc R . .
H19B H 0.9791 1.2431 0.7721 0.0955 Uiso 1.0 8 calc R . .
H20A H 1.1644 1.5542 0.7661 0.1132 Uiso 1.0 8 calc R . .
H20B H 1.0140 1.7190 0.7727 0.1132 Uiso 1.0 8 calc R . .
H20C H 0.9798 1.5746 0.7567 0.1132 Uiso 1.0 8 calc R . .
H23 H 0.8735 0.8582 1.0073 0.0521 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_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 C2 1.384(5) yes . .
O1 C22 1.389(5) yes . .
C1 C2 1.355(5) yes . .
C1 C10 1.407(6) yes . .
C2 C3 1.424(6) yes . .
C3 C4 1.365(6) yes . .
C3 C21 1.456(5) yes . .
C4 C5 1.416(5) yes . .
C5 C6 1.411(6) yes . .
C5 C10 1.430(6) yes . .
C6 C7 1.365(6) yes . .
C7 C8 1.421(6) yes . .
C8 C9 1.358(6) yes . .
C8 C11 1.509(6) yes . .
C9 C10 1.422(5) yes . .
C11 C12 1.524(7) yes . .
C12 C13 1.521(6) yes . .
C13 C14 1.514(7) yes . .
C14 C15 1.518(6) yes . .
C15 C16 1.519(7) yes . .
C16 C17 1.516(6) yes . .
C17 C18 1.522(7) yes . .
C18 C19 1.498(6) yes . .
C19 C20 1.507(8) yes . .
C21 C22 1.397(6) yes . .
C21 C23 1.399(6) yes . 5_767
C22 C23 1.378(5) yes . .
C1 H1 0.930 no . .
C4 H4 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C9 H9 0.930 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13A 0.970 no . .
C13 H13B 0.970 no . .
C14 H14A 0.970 no . .
C14 H14B 0.970 no . .
C15 H15A 0.970 no . .
C15 H15B 0.970 no . .
C16 H16A 0.970 no . .
C16 H16B 0.970 no . .
C17 H17A 0.970 no . .
C17 H17B 0.970 no . .
C18 H18A 0.970 no . .
C18 H18B 0.970 no . .
C19 H19A 0.970 no . .
C19 H19B 0.970 no . .
C20 H20A 0.960 no . .
C20 H20B 0.960 no . .
C20 H20C 0.960 no . .
C23 H23 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 O1 C22 105.5(3) yes . . .
C2 C1 C10 118.2(4) yes . . .
O1 C2 C1 125.4(4) yes . . .
O1 C2 C3 111.5(3) yes . . .
C1 C2 C3 123.2(4) yes . . .
C2 C3 C4 119.4(4) yes . . .
C2 C3 C21 105.0(4) yes . . .
C4 C3 C21 135.5(4) yes . . .
C3 C4 C5 119.4(4) yes . . .
C4 C5 C6 121.8(4) yes . . .
C4 C5 C10 119.9(4) yes . . .
C6 C5 C10 118.4(4) yes . . .
C5 C6 C7 121.6(4) yes . . .
C6 C7 C8 120.7(4) yes . . .
C7 C8 C9 118.6(4) yes . . .
C7 C8 C11 119.2(4) yes . . .
C9 C8 C11 122.1(4) yes . . .
C8 C9 C10 122.7(4) yes . . .
C1 C10 C5 119.9(3) yes . . .
C1 C10 C9 122.1(4) yes . . .
C5 C10 C9 118.0(4) yes . . .
C8 C11 C12 117.5(4) yes . . .
C11 C12 C13 111.8(4) yes . . .
C12 C13 C14 115.4(4) yes . . .
C13 C14 C15 113.1(4) yes . . .
C14 C15 C16 115.5(4) yes . . .
C15 C16 C17 113.5(4) yes . . .
C16 C17 C18 114.8(4) yes . . .
C17 C18 C19 114.3(5) yes . . .
C18 C19 C20 114.8(5) yes . . .
C3 C21 C22 105.9(4) yes . . .
C3 C21 C23 133.6(4) yes . . 5_767
C22 C21 C23 120.5(3) yes . . 5_767
O1 C22 C21 112.1(3) yes . . .
O1 C22 C23 123.2(4) yes . . .
C21 C22 C23 124.7(4) yes . . .
C21 C23 C22 114.7(4) yes 5_767 . .
C2 C1 H1 120.898 no . . .
C10 C1 H1 120.890 no . . .
C3 C4 H4 120.336 no . . .
C5 C4 H4 120.236 no . . .
C5 C6 H6 119.177 no . . .
C7 C6 H6 119.239 no . . .
C6 C7 H7 119.650 no . . .
C8 C7 H7 119.641 no . . .
C8 C9 H9 118.665 no . . .
C10 C9 H9 118.648 no . . .
C8 C11 H11A 107.935 no . . .
C8 C11 H11B 107.932 no . . .
C12 C11 H11A 107.945 no . . .
C12 C11 H11B 107.941 no . . .
H11A C11 H11B 107.220 no . . .
C11 C12 H12A 109.252 no . . .
C11 C12 H12B 109.269 no . . .
C13 C12 H12A 109.260 no . . .
C13 C12 H12B 109.232 no . . .
H12A C12 H12B 107.939 no . . .
C12 C13 H13A 108.446 no . . .
C12 C13 H13B 108.430 no . . .
C14 C13 H13A 108.424 no . . .
C14 C13 H13B 108.444 no . . .
H13A C13 H13B 107.482 no . . .
C13 C14 H14A 108.946 no . . .
C13 C14 H14B 108.955 no . . .
C15 C14 H14A 108.997 no . . .
C15 C14 H14B 108.956 no . . .
H14A C14 H14B 107.746 no . . .
C14 C15 H15A 108.401 no . . .
C14 C15 H15B 108.386 no . . .
C16 C15 H15A 108.392 no . . .
C16 C15 H15B 108.406 no . . .
H15A C15 H15B 107.456 no . . .
C15 C16 H16A 108.880 no . . .
C15 C16 H16B 108.871 no . . .
C17 C16 H16A 108.852 no . . .
C17 C16 H16B 108.843 no . . .
H16A C16 H16B 107.714 no . . .
C16 C17 H17A 108.566 no . . .
C16 C17 H17B 108.559 no . . .
C18 C17 H17A 108.572 no . . .
C18 C17 H17B 108.585 no . . .
H17A C17 H17B 107.545 no . . .
C17 C18 H18A 108.698 no . . .
C17 C18 H18B 108.696 no . . .
C19 C18 H18A 108.691 no . . .
C19 C18 H18B 108.683 no . . .
H18A C18 H18B 107.618 no . . .
C18 C19 H19A 108.532 no . . .
C18 C19 H19B 108.556 no . . .
C20 C19 H19A 108.585 no . . .
C20 C19 H19B 108.578 no . . .
H19A C19 H19B 107.565 no . . .
C19 C20 H20A 109.467 no . . .
C19 C20 H20B 109.443 no . . .
C19 C20 H20C 109.473 no . . .
H20A C20 H20B 109.464 no . . .
H20A C20 H20C 109.489 no . . .
H20B C20 H20C 109.492 no . . .
C21 C23 H23 122.649 no 5_767 . .
C22 C23 H23 122.647 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 O1 C22 C21 1.9(4) no . . . .
C2 O1 C22 C23 -179.4(3) no . . . .
C22 O1 C2 C1 178.0(3) no . . . .
C22 O1 C2 C3 -1.5(4) no . . . .
C2 C1 C10 C5 -0.8(5) no . . . .
C2 C1 C10 C9 176.9(3) no . . . .
C10 C1 C2 O1 -179.5(3) no . . . .
C10 C1 C2 C3 -0.0(6) no . . . .
O1 C2 C3 C4 -179.6(3) no . . . .
O1 C2 C3 C21 0.6(4) no . . . .
C1 C2 C3 C4 0.9(6) no . . . .
C1 C2 C3 C21 -178.9(3) no . . . .
C2 C3 C4 C5 -0.8(5) no . . . .
C2 C3 C21 C22 0.5(4) no . . . .
C2 C3 C21 C23 178.4(4) no . . . 5_767
C4 C3 C21 C22 -179.2(4) no . . . .
C4 C3 C21 C23 -1.3(7) no . . . 5_767
C21 C3 C4 C5 178.8(4) no . . . .
C3 C4 C5 C6 -179.3(3) no . . . .
C3 C4 C5 C10 0.0(5) no . . . .
C4 C5 C6 C7 178.0(3) no . . . .
C4 C5 C10 C1 0.8(5) no . . . .
C4 C5 C10 C9 -176.9(3) no . . . .
C6 C5 C10 C1 -179.9(3) no . . . .
C6 C5 C10 C9 2.4(5) no . . . .
C10 C5 C6 C7 -1.3(5) no . . . .
C5 C6 C7 C8 -1.0(6) no . . . .
C6 C7 C8 C9 2.2(6) no . . . .
C6 C7 C8 C11 -174.9(3) no . . . .
C7 C8 C9 C10 -1.1(6) no . . . .
C7 C8 C11 C12 -112.1(4) no . . . .
C9 C8 C11 C12 71.0(5) no . . . .
C11 C8 C9 C10 175.9(3) no . . . .
C8 C9 C10 C1 -178.9(3) no . . . .
C8 C9 C10 C5 -1.2(6) no . . . .
C8 C11 C12 C13 -178.0(3) no . . . .
C11 C12 C13 C14 174.4(3) no . . . .
C12 C13 C14 C15 -178.2(3) no . . . .
C13 C14 C15 C16 179.4(4) no . . . .
C14 C15 C16 C17 -179.8(4) no . . . .
C15 C16 C17 C18 -179.5(4) no . . . .
C16 C17 C18 C19 179.7(4) no . . . .
C17 C18 C19 C20 -178.2(4) no . . . .
C3 C21 C22 O1 -1.5(4) no . . . .
C3 C21 C22 C23 179.8(3) no . . . .
C3 C21 C23 C22 -179.1(4) no . . 5_767 5_767
C22 C21 C23 C22 -1.5(5) no . . 5_767 5_767
C23 C21 C22 O1 -179.7(3) no 5_767 . . .
C23 C21 C22 C23 1.6(6) no 5_767 . . .
O1 C22 C23 C21 179.9(3) no . . . 5_767
C21 C22 C23 C21 -1.5(6) no . . . 5_767

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 C4 3.592(5) no . .
C1 C4 2.836(6) no . .
C1 C21 3.594(5) no . .
C1 C22 3.524(5) no . .
C2 C5 2.761(6) no . .
C2 C23 3.536(5) no . .
C3 C10 2.799(5) no . .
C4 C23 3.394(5) no . 5_767
C5 C8 2.829(6) no . .
C6 C9 2.768(6) no . .
C7 C10 2.807(6) no . .
C9 C12 3.277(6) no . .
C21 C21 2.762(5) no . 5_767
C22 C22 2.686(6) no . 5_767
C23 C23 2.895(6) no . 5_767
O1 C2 3.501(5) no . 2_655
O1 C3 3.306(5) no . 2_655
O1 C21 3.322(5) no . 2_655
O1 C22 3.509(5) no . 2_655
C1 C5 3.511(5) no . 2_655
C1 C6 3.589(6) no . 1_565
C1 C10 3.575(6) no . 2_655
C2 O1 3.501(5) no . 2_645
C3 O1 3.306(5) no . 2_645
C5 C1 3.511(5) no . 2_645
C5 C6 3.567(6) no . 2_755
C6 C1 3.589(6) no . 1_545
C6 C5 3.567(6) no . 2_745
C6 C10 3.484(5) no . 2_745
C10 C1 3.575(6) no . 2_645
C10 C6 3.484(5) no . 2_755
C21 O1 3.322(5) no . 2_645
C22 O1 3.509(5) no . 2_645
C23 C23 3.589(6) no . 5_777
O1 H1 2.6550 no . .
O1 H23 2.6669 no . .
C1 H9 2.6423 no . .
C2 H4 3.2552 no . .
C3 H1 3.2833 no . .
C3 H23 2.9163 no . 5_767
C4 H6 2.6388 no . .
C4 H23 3.3143 no . 5_767
C5 H1 3.3010 no . .
C5 H7 3.2574 no . .
C5 H9 3.2815 no . .
C6 H4 2.6565 no . .
C7 H9 3.2292 no . .
C7 H11A 3.1593 no . .
C7 H11B 2.5285 no . .
C7 H12B 3.5383 no . .
C8 H6 3.2571 no . .
C8 H12A 2.7829 no . .
C8 H12B 2.8094 no . .
C9 H1 2.6714 no . .
C9 H7 3.2257 no . .
C9 H11A 2.6909 no . .
C9 H11B 3.2613 no . .
C9 H12A 3.0466 no . .
C9 H12B 3.5955 no . .
C10 H4 3.3040 no . .
C10 H6 3.2794 no . .
C11 H7 2.6684 no . .
C11 H9 2.6471 no . .
C11 H13A 2.7264 no . .
C11 H13B 2.6454 no . .
C12 H9 3.1543 no . .
C12 H14A 2.7638 no . .
C12 H14B 2.7391 no . .
C13 H11A 2.6618 no . .
C13 H11B 2.6903 no . .
C13 H15A 2.6944 no . .
C13 H15B 2.7027 no . .
C14 H12A 2.7220 no . .
C14 H12B 2.7977 no . .
C14 H16A 2.7541 no . .
C14 H16B 2.7570 no . .
C15 H13A 2.7115 no . .
C15 H13B 2.6856 no . .
C15 H17A 2.7144 no . .
C15 H17B 2.7071 no . .
C16 H14A 2.7617 no . .
C16 H14B 2.7529 no . .
C16 H18A 2.7412 no . .
C16 H18B 2.7377 no . .
C17 H15A 2.7066 no . .
C17 H15B 2.7098 no . .
C17 H19A 2.7215 no . .
C17 H19B 2.6972 no . .
C18 H16A 2.7447 no . .
C18 H16B 2.7377 no . .
C18 H20A 2.7281 no . .
C18 H20B 2.7360 no . .
C18 H20C 3.3400 no . .
C19 H17A 2.7171 no . .
C19 H17B 2.7136 no . .
C20 H18A 2.7244 no . .
C20 H18B 2.7002 no . .
C21 H4 2.8819 no . .
C21 H23 3.3001 no . .
C22 H23 3.2803 no . 5_767
C23 H4 3.2776 no . 5_767
H1 H9 2.5025 no . .
H4 H6 2.4887 no . .
H4 H23 2.9460 no . 5_767
H6 H7 2.2790 no . .
H7 H11A 3.3749 no . .
H7 H11B 2.3276 no . .
H7 H12B 3.5279 no . .
H9 H11A 2.6133 no . .
H9 H11B 3.5437 no . .
H9 H12A 2.6989 no . .
H11A H12A 2.3614 no . .
H11A H12B 2.8234 no . .
H11A H13A 2.9682 no . .
H11A H13B 2.4196 no . .
H11B H12A 2.8237 no . .
H11B H12B 2.3391 no . .
H11B H13A 2.5362 no . .
H11B H13B 2.8883 no . .
H12A H13A 2.8245 no . .
H12A H13B 2.3831 no . .
H12A H14A 2.9908 no . .
H12A H14B 2.5409 no . .
H12B H13A 2.3205 no . .
H12B H13B 2.8233 no . .
H12B H14A 2.6490 no . .
H12B H14B 3.0702 no . .
H13A H14A 2.3321 no . .
H13A H14B 2.8175 no . .
H13A H15A 2.9679 no . .
H13A H15B 2.5248 no . .
H13B H14A 2.8172 no . .
H13B H14B 2.3529 no . .
H13B H15A 2.4884 no . .
H13B H15B 2.9410 no . .
H14A H15A 2.8206 no . .
H14A H15B 2.3428 no . .
H14A H16A 3.0325 no . .
H14A H16B 2.5977 no . .
H14B H15A 2.3493 no . .
H14B H15B 2.8202 no . .
H14B H16A 2.5852 no . .
H14B H16B 3.0239 no . .
H15A H16A 2.3471 no . .
H15A H16B 2.8202 no . .
H15A H17A 2.5239 no . .
H15A H17B 2.9596 no . .
H15B H16A 2.8202 no . .
H15B H16B 2.3447 no . .
H15B H17A 2.9755 no . .
H15B H17B 2.5195 no . .
H16A H17A 2.3414 no . .
H16A H17B 2.8188 no . .
H16A H18A 2.5729 no . .
H16A H18B 3.0099 no . .
H16B H17A 2.8191 no . .
H16B H17B 2.3468 no . .
H16B H18A 3.0046 no . .
H16B H18B 2.5617 no . .
H17A H18A 2.3470 no . .
H17A H18B 2.8223 no . .
H17A H19A 2.5452 no . .
H17A H19B 2.9589 no . .
H17B H18A 2.8222 no . .
H17B H18B 2.3499 no . .
H17B H19A 2.9912 no . .
H17B H19B 2.5156 no . .
H18A H19A 2.3160 no . .
H18A H19B 2.8036 no . .
H18A H20A 3.0133 no . .
H18A H20B 2.5767 no . .
H18A H20C 3.5861 no . .
H18B H19A 2.8036 no . .
H18B H19B 2.3361 no . .
H18B H20A 2.5426 no . .
H18B H20B 2.9885 no . .
H18B H20C 3.5649 no . .
H19A H20A 2.8094 no . .
H19A H20B 2.3287 no . .
H19A H20C 2.3173 no . .
H19B H20A 2.3353 no . .
H19B H20B 2.8091 no . .
H19B H20C 2.3107 no . .
O1 H4 3.1223 no . 1_565
O1 H23 3.0748 no . 5_777
C1 H1 2.9208 no . 2_645
C1 H4 3.1441 no . 1_565
C1 H4 3.5807 no . 2_755
C1 H6 3.0817 no . 1_565
C2 H1 3.1948 no . 2_645
C2 H4 3.2569 no . 1_565
C2 H4 3.2520 no . 2_755
C3 H1 3.3969 no . 2_645
C3 H4 3.0238 no . 2_755
C4 H1 3.1259 no . 1_545
C4 H1 3.3196 no . 2_645
C4 H4 3.1184 no . 2_755
C4 H6 3.4333 no . 2_755
C5 H1 3.2369 no . 1_545
C5 H1 3.0101 no . 2_645
C5 H4 3.4400 no . 2_755
C5 H6 2.7559 no . 2_755
C6 H1 3.0587 no . 1_545
C6 H6 2.8918 no . 2_755
C6 H9 3.2471 no . 1_545
C6 H9 3.5511 no . 2_645
C7 H6 3.2171 no . 2_755
C7 H7 3.5436 no . 2_755
C7 H9 3.3140 no . 1_545
C7 H9 3.2166 no . 2_645
C7 H11A 3.4420 no . 2_645
C7 H12A 3.2005 no . 1_545
C7 H12B 3.3389 no . 2_745
C8 H6 3.4342 no . 2_755
C8 H7 3.4163 no . 2_755
C8 H9 2.9468 no . 2_645
C8 H11A 3.5027 no . 2_645
C9 H1 3.3932 no . 2_645
C9 H6 3.2381 no . 1_565
C9 H6 3.2836 no . 2_755
C9 H9 3.0866 no . 2_645
C10 H1 2.7876 no . 2_645
C10 H6 3.2810 no . 1_565
C10 H6 2.9488 no . 2_755
C10 H9 3.4813 no . 2_645
C11 H9 3.4689 no . 2_645
C11 H11A 3.1845 no . 2_645
C11 H11A 3.5466 no . 2_655
C11 H11B 3.4812 no . 2_655
C11 H12A 3.3864 no . 2_645
C11 H13B 3.2329 no . 2_645
C12 H7 3.3015 no . 1_565
C12 H7 3.3612 no . 2_755
C12 H11A 3.2144 no . 2_655
C12 H12B 3.5979 no . 2_755
C12 H14A 3.5754 no . 2_745
C13 H11A 3.3884 no . 2_655
C13 H11B 3.5139 no . 2_655
C13 H13B 3.5578 no . 2_645
C13 H14A 3.3953 no . 2_745
C13 H15A 3.3920 no . 2_645
C13 H16A 3.5702 no . 1_545
C14 H12B 3.3962 no . 2_755
C14 H13B 3.4317 no . 2_655
C14 H14A 3.5115 no . 2_755
C14 H16B 3.5296 no . 2_745
C15 H13B 3.5406 no . 2_655
C15 H16B 3.3568 no . 2_745
C15 H17A 3.4371 no . 2_645
C16 H13A 3.5683 no . 1_565
C16 H14A 3.3432 no . 2_755
C16 H15A 3.4972 no . 2_655
C16 H15B 3.5778 no . 2_755
C16 H16B 3.5204 no . 2_755
C16 H18B 3.5902 no . 2_745
C17 H17A 3.5931 no . 2_645
C17 H18B 3.4259 no . 2_745
C17 H19A 3.4098 no . 2_645
C18 H16B 3.3940 no . 2_755
C18 H17A 3.4671 no . 2_655
C18 H18B 3.5652 no . 2_755
C19 H19A 3.5352 no . 2_645
C19 H20A 3.5239 no . 2_745
C19 H20C 3.3679 no . 7_746
C20 H18B 3.4527 no . 2_755
C20 H19A 3.4690 no . 2_655
C20 H19B 3.3419 no . 7_756
C20 H20A 3.5797 no . 2_755
C20 H20C 3.5336 no . 7_746
C20 H20C 3.5228 no . 7_756
C21 H23 3.5275 no . 2_645
C21 H23 2.9505 no . 6_567
C22 H23 3.2861 no . 2_645
C22 H23 3.2169 no . 5_777
C22 H23 3.1846 no . 6_567
C23 H23 3.0484 no . 2_645
C23 H23 3.0667 no . 5_777
C23 H23 3.4972 no . 6_567
H1 C1 2.9208 no . 2_655
H1 C2 3.1948 no . 2_655
H1 C3 3.3969 no . 2_655
H1 C4 3.1259 no . 1_565
H1 C4 3.3196 no . 2_655
H1 C5 3.2369 no . 1_565
H1 C5 3.0101 no . 2_655
H1 C6 3.0587 no . 1_565
H1 C9 3.3932 no . 2_655
H1 C10 2.7876 no . 2_655
H1 H1 3.3566 no . 2_645
H1 H1 3.3566 no . 2_655
H1 H4 2.8421 no . 1_565
H1 H6 2.7756 no . 1_565
H4 O1 3.1223 no . 1_545
H4 C1 3.1441 no . 1_545
H4 C1 3.5807 no . 2_745
H4 C2 3.2569 no . 1_545
H4 C2 3.2520 no . 2_745
H4 C3 3.0238 no . 2_745
H4 C4 3.1184 no . 2_745
H4 C5 3.4400 no . 2_745
H4 H1 2.8421 no . 1_545
H4 H4 3.4890 no . 2_745
H4 H4 3.4890 no . 2_755
H6 C1 3.0817 no . 1_545
H6 C4 3.4333 no . 2_745
H6 C5 2.7559 no . 2_745
H6 C6 2.8918 no . 2_745
H6 C7 3.2171 no . 2_745
H6 C8 3.4342 no . 2_745
H6 C9 3.2381 no . 1_545
H6 C9 3.2836 no . 2_745
H6 C10 3.2810 no . 1_545
H6 C10 2.9488 no . 2_745
H6 H1 2.7756 no . 1_545
H6 H6 3.3169 no . 2_745
H6 H6 3.3169 no . 2_755
H6 H9 2.9607 no . 1_545
H7 C7 3.5436 no . 2_745
H7 C8 3.4163 no . 2_745
H7 C12 3.3015 no . 1_545
H7 C12 3.3612 no . 2_745
H7 H9 3.0969 no . 1_545
H7 H11A 3.1850 no . 2_645
H7 H12A 2.3829 no . 1_545
H7 H12A 3.3889 no . 2_745
H7 H12B 3.4780 no . 1_545
H7 H12B 2.6215 no . 2_745
H7 H14B 3.5943 no . 1_545
H9 C6 3.2471 no . 1_565
H9 C6 3.5511 no . 2_655
H9 C7 3.3140 no . 1_565
H9 C7 3.2166 no . 2_655
H9 C8 2.9468 no . 2_655
H9 C9 3.0866 no . 2_655
H9 C10 3.4813 no . 2_655
H9 C11 3.4689 no . 2_655
H9 H6 2.9607 no . 1_565
H9 H7 3.0969 no . 1_565
H9 H9 3.4528 no . 2_645
H9 H9 3.4528 no . 2_655
H9 H11A 3.1053 no . 2_655
H11A C7 3.4420 no . 2_655
H11A C8 3.5027 no . 2_655
H11A C11 3.5466 no . 2_645
H11A C11 3.1845 no . 2_655
H11A C12 3.2144 no . 2_645
H11A C13 3.3884 no . 2_645
H11A H7 3.1850 no . 2_655
H11A H9 3.1053 no . 2_645
H11A H11A 3.0187 no . 2_645
H11A H11A 3.0187 no . 2_655
H11A H11B 2.6437 no . 2_655
H11A H12A 2.5866 no . 2_645
H11A H13B 2.8740 no . 2_645
H11A H14B 3.3209 no . 2_645
H11B C11 3.4812 no . 2_645
H11B C13 3.5139 no . 2_645
H11B H11A 2.6437 no . 2_645
H11B H12A 3.1645 no . 1_545
H11B H12A 3.3799 no . 2_645
H11B H12B 3.2190 no . 2_745
H11B H13B 2.6992 no . 2_645
H11B H14B 2.6598 no . 1_545
H12A C7 3.2005 no . 1_565
H12A C11 3.3864 no . 2_655
H12A H7 2.3829 no . 1_565
H12A H7 3.3889 no . 2_755
H12A H11A 2.5866 no . 2_655
H12A H11B 3.1645 no . 1_565
H12A H11B 3.3799 no . 2_655
H12A H12B 3.1461 no . 2_755
H12B C7 3.3389 no . 2_755
H12B C12 3.5979 no . 2_745
H12B C14 3.3962 no . 2_745
H12B H7 3.4780 no . 1_565
H12B H7 2.6215 no . 2_755
H12B H11B 3.2190 no . 2_755
H12B H12A 3.1461 no . 2_745
H12B H12B 3.2564 no . 2_745
H12B H12B 3.2564 no . 2_755
H12B H14A 2.9588 no . 2_745
H12B H14B 2.9698 no . 2_745
H13A C16 3.5683 no . 1_545
H13A H13B 3.1386 no . 2_645
H13A H14A 2.7531 no . 2_745
H13A H14B 3.1029 no . 1_545
H13A H15A 2.9632 no . 2_645
H13A H16A 2.6337 no . 1_545
H13A H16B 3.5651 no . 2_745
H13B C11 3.2329 no . 2_655
H13B C13 3.5578 no . 2_655
H13B C14 3.4317 no . 2_645
H13B C15 3.5406 no . 2_645
H13B H11A 2.8740 no . 2_655
H13B H11B 2.6992 no . 2_655
H13B H13A 3.1386 no . 2_655
H13B H13B 3.1735 no . 2_645
H13B H13B 3.1735 no . 2_655
H13B H14B 2.8232 no . 2_645
H13B H15A 2.9310 no . 2_645
H13B H16A 3.5988 no . 2_645
H14A C12 3.5754 no . 2_755
H14A C13 3.3953 no . 2_755
H14A C14 3.5115 no . 2_745
H14A C16 3.3432 no . 2_745
H14A H12B 2.9588 no . 2_755
H14A H13A 2.7531 no . 2_755
H14A H14A 3.1512 no . 2_745
H14A H14A 3.1512 no . 2_755
H14A H14B 3.0730 no . 2_745
H14A H16A 2.8828 no . 2_745
H14A H16B 2.9530 no . 2_745
H14B H7 3.5943 no . 1_565
H14B H11A 3.3209 no . 2_655
H14B H11B 2.6598 no . 1_565
H14B H12B 2.9698 no . 2_755
H14B H13A 3.1029 no . 1_565
H14B H13B 2.8232 no . 2_655
H14B H14A 3.0730 no . 2_755
H15A C13 3.3920 no . 2_655
H15A C16 3.4972 no . 2_645
H15A H13A 2.9632 no . 2_655
H15A H13B 2.9310 no . 2_655
H15A H15A 3.2144 no . 2_645
H15A H15A 3.2144 no . 2_655
H15A H15B 3.2118 no . 2_655
H15A H16A 2.8791 no . 2_645
H15A H17A 3.0048 no . 2_645
H15B C16 3.5778 no . 2_745
H15B H15A 3.2118 no . 2_645
H15B H16A 3.0852 no . 1_545
H15B H16B 2.7162 no . 2_745
H15B H17A 2.9884 no . 2_645
H15B H18A 2.7173 no . 1_545
H16A C13 3.5702 no . 1_565
H16A H13A 2.6337 no . 1_565
H16A H13B 3.5988 no . 2_655
H16A H14A 2.8828 no . 2_755
H16A H15A 2.8791 no . 2_655
H16A H15B 3.0852 no . 1_565
H16A H16B 3.0767 no . 2_755
H16B C14 3.5296 no . 2_755
H16B C15 3.3568 no . 2_755
H16B C16 3.5204 no . 2_745
H16B C18 3.3940 no . 2_745
H16B H13A 3.5651 no . 2_755
H16B H14A 2.9530 no . 2_755
H16B H15B 2.7162 no . 2_755
H16B H16A 3.0767 no . 2_745
H16B H16B 3.1464 no . 2_745
H16B H16B 3.1464 no . 2_755
H16B H18A 2.9251 no . 2_745
H16B H18B 3.0065 no . 2_745
H17A C15 3.4371 no . 2_655
H17A C17 3.5931 no . 2_655
H17A C18 3.4671 no . 2_645
H17A H15A 3.0048 no . 2_655
H17A H15B 2.9884 no . 2_655
H17A H17A 3.1936 no . 2_645
H17A H17A 3.1936 no . 2_655
H17A H17B 3.1565 no . 2_655
H17A H18A 2.8358 no . 2_645
H17A H19A 3.0077 no . 2_645
H17B H17A 3.1565 no . 2_645
H17B H18A 3.0774 no . 1_545
H17B H18B 2.7931 no . 2_745
H17B H19A 2.9482 no . 2_645
H17B H20B 2.8182 no . 1_545
H18A H15B 2.7173 no . 1_565
H18A H16B 2.9251 no . 2_755
H18A H17A 2.8358 no . 2_655
H18A H17B 3.0774 no . 1_565
H18A H18B 3.1225 no . 2_755
H18B C16 3.5902 no . 2_755
H18B C17 3.4259 no . 2_755
H18B C18 3.5652 no . 2_745
H18B C20 3.4527 no . 2_745
H18B H16B 3.0065 no . 2_755
H18B H17B 2.7931 no . 2_755
H18B H18A 3.1225 no . 2_745
H18B H18B 3.1743 no . 2_745
H18B H18B 3.1743 no . 2_755
H18B H20A 3.0926 no . 2_745
H18B H20B 3.0015 no . 2_745
H19A C17 3.4098 no . 2_655
H19A C19 3.5352 no . 2_655
H19A C20 3.4690 no . 2_645
H19A H17A 3.0077 no . 2_655
H19A H17B 2.9482 no . 2_655
H19A H19A 3.1698 no . 2_645
H19A H19A 3.1698 no . 2_655
H19A H19B 3.0668 no . 2_655
H19A H20B 2.8227 no . 2_645
H19A H20C 3.5073 no . 2_645
H19B C20 3.3419 no . 7_746
H19B H19A 3.0668 no . 2_645
H19B H20A 2.9006 no . 2_745
H19B H20A 3.4499 no . 7_746
H19B H20B 3.0920 no . 1_545
H19B H20C 2.5485 no . 7_746
H20A C19 3.5239 no . 2_755
H20A C20 3.5797 no . 2_745
H20A H18B 3.0926 no . 2_755
H20A H19B 2.9006 no . 2_755
H20A H19B 3.4499 no . 7_756
H20A H20A 3.1997 no . 2_745
H20A H20A 3.1997 no . 2_755
H20A H20B 3.1338 no . 2_745
H20A H20C 3.5347 no . 7_746
H20A H20C 2.9767 no . 8_556
H20B H17B 2.8182 no . 1_565
H20B H18B 3.0015 no . 2_755
H20B H19A 2.8227 no . 2_655
H20B H19B 3.0920 no . 1_565
H20B H20A 3.1338 no . 2_755
H20B H20C 3.1671 no . 7_756
H20C C19 3.3679 no . 7_756
H20C C20 3.5228 no . 7_746
H20C C20 3.5336 no . 7_756
H20C H19A 3.5073 no . 2_655
H20C H19B 2.5485 no . 7_756
H20C H20A 3.5347 no . 7_756
H20C H20A 2.9767 no . 8_456
H20C H20B 3.1671 no . 7_746
H20C H20C 3.1470 no . 7_746
H20C H20C 3.1470 no . 7_756
H23 O1 3.0748 no . 5_777
H23 C21 3.5275 no . 2_655
H23 C21 2.9505 no . 6_467
H23 C22 3.2861 no . 2_655
H23 C22 3.2169 no . 5_777
H23 C22 3.1846 no . 6_467
H23 C23 3.0484 no . 2_655
H23 C23 3.0667 no . 5_777
H23 C23 3.4972 no . 6_467
H23 H23 3.4601 no . 2_645
H23 H23 3.4601 no . 2_655
H23 H23 2.7668 no . 5_777

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

#==============================================================================
# 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_Mitsui
_database_code_depnum_ccdc_archive 'CCDC 1400150'
_audit_update_record             
;
2015-05-10 deposited with the CCDC.
2016-03-02 downloaded from the CCDC.
;

#==============================================================================
# start Validation Reply Form
_vrf_RFACG01_I                   
;
PROBLEM: The value of the R factor is > 0.20
RESPONSE: The single crystal used for the analysis was extremely small and and thin.
 In addition, the crystal was slightly curved and the crystal quality was rather poor.
Therefore, the value of mean F^2^/\s(F^2^) in the resolution shell below < 0.93 \%A 
was less than 1.0.
;
_vrf_RFACR01_I                   
;
PROBLEM: The value of the weighted R factor is > 0.45
RESPONSE: The single crystal used for the analysis was extremely small and and thin.
 In addition, the crystal was slightly curved and the crystal quality was rather poor.
Therefore, the value of mean F^2^/\s(F^2^) in the resolution shell below < 0.93 \%A 
was less than 1.0.

;
_vrf_PLAT082_I                   
;
PROBLEM: High R1 Value ..................................       0.21 Report
RESPONSE: The single crystal used for the analysis was extremely small and and thin.
 In addition, the crystal was slightly curved and the crystal quality was rather poor.
Therefore, the value of mean F^2^/\s(F^2^) in the resolution shell below < 0.93 \%A 
was less than 1.0.

;
_vrf_PLAT084_I                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.50 Report
RESPONSE: The single crystal used for the analysis was extremely small and and thin.
 In addition, the crystal was slightly curved and the crystal quality was rather poor.
Therefore, the value of mean F^2^/\s(F^2^) in the resolution shell below < 0.93 \%A 
was less than 1.0.

;
# end Validation Reply Form
#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C26 H22 O2'
_chemical_formula_moiety         'C26 H22 O2'
_chemical_formula_weight         366.46
_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                   5.946(3)
_cell_length_b                   7.516(4)
_cell_length_c                   18.704(10)
_cell_angle_alpha                96.63(2)
_cell_angle_beta                 91.21(2)
_cell_angle_gamma                90.083(18)
_cell_volume                     830.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1186
_cell_measurement_theta_min      4.76
_cell_measurement_theta_max      64.05
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.623
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.001
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             388.00
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_T_max  0.931

#==============================================================================
# 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 191R'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            9927
_diffrn_reflns_av_R_equivalents  0.1628
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_min         4.76
_diffrn_reflns_theta_full        68.22
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_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             2926
_reflns_number_gt                1446
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.2121
_refine_ls_wR_factor_ref         0.5037
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2926
_refine_ls_number_parameters     253
_refine_ls_goodness_of_fit_ref   1.473
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] 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          0.014
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.45
_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)
;
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 0.7954(8) 0.6343(6) 0.1073(3) 0.0744(16) Uani 1 2 d . . .
O15 O 1.3017(9) 0.9294(7) 0.1063(4) 0.099(2) Uani 1 2 d . . .
C2 C 0.7519(14) 0.6610(9) 0.2369(4) 0.075(2) Uani 1 2 d . . .
C3 C 0.6812(12) 0.6108(10) 0.1688(4) 0.070(2) Uani 1 2 d . . .
C4 C 0.4660(12) 0.5315(9) 0.1498(5) 0.070(2) Uani 1 2 d . . .
C5 C 0.3226(12) 0.4954(9) 0.2053(4) 0.071(2) Uani 1 2 d . . .
C6 C 0.3975(13) 0.5442(10) 0.2774(4) 0.070(2) Uani 1 2 d . . .
C7 C 0.2623(13) 0.5200(9) 0.3351(4) 0.0719(19) Uani 1 2 d . . .
C8 C 0.3298(14) 0.5617(10) 0.4039(5) 0.080(2) Uani 1 2 d . . .
C9 C 0.5390(15) 0.6425(11) 0.4187(4) 0.088(2) Uani 1 2 d . . .
C10 C 0.6808(15) 0.6829(10) 0.3665(4) 0.085(2) Uani 1 2 d . . .
C11 C 0.6121(14) 0.6285(10) 0.2925(4) 0.072(2) Uani 1 2 d . . .
C12 C 0.4517(10) 0.5021(9) 0.0738(4) 0.0619(18) Uani 1 2 d . . .
C13 C 0.6523(11) 0.5665(9) 0.0485(4) 0.0669(19) Uani 1 2 d . . .
C14 C 0.2933(11) 0.4316(9) 0.0213(4) 0.0663(19) Uani 1 2 d . . .
C16 C 1.2539(17) 0.9798(12) 0.2326(5) 0.089(3) Uani 1 2 d . . .
C17 C 1.1864(15) 0.9945(11) 0.1750(6) 0.088(3) Uani 1 2 d . . .
C18 C 0.9802(15) 1.0593(10) 0.1482(5) 0.078(2) Uani 1 2 d . . .
C19 C 0.8307(16) 1.1328(10) 0.2038(7) 0.120(4) Uani 1 2 d . . .
C20 C 0.9014(14) 1.1308(10) 0.2802(5) 0.077(2) Uani 1 2 d . . .
C21 C 0.7809(18) 1.1902(11) 0.3400(7) 0.101(3) Uani 1 2 d . . .
C22 C 0.845(2) 1.1866(15) 0.4030(7) 0.115(3) Uani 1 2 d . . .
C23 C 1.050(3) 1.1125(14) 0.4178(5) 0.117(4) Uani 1 2 d . . .
C24 C 1.1975(17) 1.0379(12) 0.3622(6) 0.106(3) Uani 1 2 d . . .
C25 C 1.1197(14) 1.0489(9) 0.2892(5) 0.078(2) Uani 1 2 d . . .
C26 C 1.1560(15) 0.9608(10) 0.0476(5) 0.082(3) Uani 1 2 d . . .
C27 C 0.9601(15) 1.0391(10) 0.0736(5) 0.079(2) Uani 1 2 d . . .
C28 C 0.7996(14) 1.0797(10) 0.0231(6) 0.090(3) Uani 1 2 d . . .
H2 H 0.89102 0.71626 0.24652 0.0897 Uiso 1 2 calc R . .
H5 H 0.18313 0.44117 0.19499 0.0852 Uiso 1 2 calc R . .
H7 H 0.11868 0.47276 0.32562 0.0863 Uiso 1 2 calc R . .
H8 H 0.23798 0.537 0.44119 0.0962 Uiso 1 2 calc R . .
H9 H 0.58426 0.67036 0.46657 0.1052 Uiso 1 2 calc R . .
H10 H 0.81596 0.74296 0.378 0.1026 Uiso 1 2 calc R . .
H14 H 0.15658 0.38529 0.03396 0.0796 Uiso 1 2 calc R . .
H16 H 1.39068 0.92469 0.2406 0.1063 Uiso 1 2 calc R . .
H19 H 0.6925 1.18056 0.19188 0.1436 Uiso 1 2 calc R . .
H21 H 0.63892 1.2372 0.3324 0.1207 Uiso 1 2 calc R . .
H22 H 0.75442 1.23383 0.44048 0.1378 Uiso 1 2 calc R . .
H23 H 1.09454 1.11057 0.46564 0.1398 Uiso 1 2 calc R . .
H24 H 1.33444 0.98603 0.3726 0.1271 Uiso 1 2 calc R . .
H28 H 0.66469 1.13354 0.03749 0.1084 Uiso 1 2 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
O1 C3 1.377(9) yes . .
O1 C13 1.421(8) yes . .
O15 C17 1.501(12) yes . .
O15 C26 1.426(11) yes . .
C2 C3 1.345(11) yes . .
C2 C11 1.388(11) yes . .
C3 C4 1.431(10) yes . .
C4 C5 1.407(11) yes . .
C4 C12 1.415(11) yes . .
C5 C6 1.418(10) yes . .
C6 C7 1.387(11) yes . .
C6 C11 1.432(11) yes . .
C7 C8 1.342(11) yes . .
C8 C9 1.392(12) yes . .
C9 C10 1.363(12) yes . .
C10 C11 1.448(11) yes . .
C12 C13 1.398(9) yes . .
C12 C14 1.404(9) yes . .
C13 C14 1.353(11) yes . 2_665
C16 C17 1.159(15) yes . .
C16 C25 1.392(13) yes . .
C17 C18 1.422(13) yes . .
C18 C19 1.443(14) yes . .
C18 C27 1.390(12) yes . .
C19 C20 1.483(16) yes . .
C20 C21 1.373(14) yes . .
C20 C25 1.452(12) yes . .
C21 C22 1.233(18) yes . .
C22 C23 1.38(2) yes . .
C23 C24 1.441(16) yes . .
C24 C25 1.443(15) yes . .
C26 C27 1.378(12) yes . .
C26 C28 1.353(14) yes . 2_775
C27 C28 1.387(13) yes . .
C2 H2 0.930 no . .
C5 H5 0.930 no . .
C7 H7 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C14 H14 0.930 no . .
C16 H16 0.930 no . .
C19 H19 0.930 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C28 H28 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
C3 O1 C13 106.2(5) yes . . .
C17 O15 C26 108.2(6) yes . . .
C3 C2 C11 118.4(7) yes . . .
O1 C3 C2 126.4(7) yes . . .
O1 C3 C4 109.7(6) yes . . .
C2 C3 C4 123.9(7) yes . . .
C3 C4 C5 118.7(7) yes . . .
C3 C4 C12 107.2(6) yes . . .
C5 C4 C12 134.1(6) yes . . .
C4 C5 C6 117.9(7) yes . . .
C5 C6 C7 121.4(7) yes . . .
C5 C6 C11 120.5(7) yes . . .
C7 C6 C11 118.0(7) yes . . .
C6 C7 C8 122.9(7) yes . . .
C7 C8 C9 119.1(8) yes . . .
C8 C9 C10 123.3(8) yes . . .
C9 C10 C11 117.2(8) yes . . .
C2 C11 C6 120.6(7) yes . . .
C2 C11 C10 120.0(7) yes . . .
C6 C11 C10 119.3(7) yes . . .
C4 C12 C13 106.6(6) yes . . .
C4 C12 C14 137.0(6) yes . . .
C13 C12 C14 116.4(6) yes . . .
O1 C13 C12 110.3(6) yes . . .
O1 C13 C14 123.5(6) yes . . 2_665
C12 C13 C14 126.2(6) yes . . 2_665
C12 C14 C13 117.3(6) yes . . 2_665
C17 C16 C25 116.5(10) yes . . .
O15 C17 C16 125.7(9) yes . . .
O15 C17 C18 101.3(8) yes . . .
C16 C17 C18 132.8(10) yes . . .
C17 C18 C19 113.9(9) yes . . .
C17 C18 C27 114.0(8) yes . . .
C19 C18 C27 132.1(9) yes . . .
C18 C19 C20 118.8(8) yes . . .
C19 C20 C21 127.2(8) yes . . .
C19 C20 C25 113.5(8) yes . . .
C21 C20 C25 119.3(9) yes . . .
C20 C21 C22 125.6(11) yes . . .
C21 C22 C23 120.0(11) yes . . .
C22 C23 C24 122.6(10) yes . . .
C23 C24 C25 115.8(9) yes . . .
C16 C25 C20 124.4(9) yes . . .
C16 C25 C24 119.0(8) yes . . .
C20 C25 C24 116.7(8) yes . . .
O15 C26 C27 109.6(8) yes . . .
O15 C26 C28 125.8(8) yes . . 2_775
C27 C26 C28 124.6(8) yes . . 2_775
C18 C27 C26 107.0(8) yes . . .
C18 C27 C28 136.0(8) yes . . .
C26 C27 C28 117.0(8) yes . . .
C26 C28 C27 118.4(8) yes 2_775 . .
C3 C2 H2 120.806 no . . .
C11 C2 H2 120.804 no . . .
C4 C5 H5 121.058 no . . .
C6 C5 H5 121.055 no . . .
C6 C7 H7 118.562 no . . .
C8 C7 H7 118.562 no . . .
C7 C8 H8 120.449 no . . .
C9 C8 H8 120.460 no . . .
C8 C9 H9 118.341 no . . .
C10 C9 H9 118.350 no . . .
C9 C10 H10 121.403 no . . .
C11 C10 H10 121.413 no . . .
C12 C14 H14 121.338 no . . .
C13 C14 H14 121.320 no 2_665 . .
C17 C16 H16 121.742 no . . .
C25 C16 H16 121.753 no . . .
C18 C19 H19 120.606 no . . .
C20 C19 H19 120.617 no . . .
C20 C21 H21 117.212 no . . .
C22 C21 H21 117.213 no . . .
C21 C22 H22 120.011 no . . .
C23 C22 H22 120.012 no . . .
C22 C23 H23 118.681 no . . .
C24 C23 H23 118.680 no . . .
C23 C24 H24 122.105 no . . .
C25 C24 H24 122.128 no . . .
C26 C28 H28 120.781 no 2_775 . .
C27 C28 H28 120.773 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
C3 O1 C13 C12 0.2(7) no . . . .
C3 O1 C13 C14 179.2(6) no . . . 2_665
C13 O1 C3 C2 -178.0(6) no . . . .
C13 O1 C3 C4 -0.9(7) no . . . .
C17 O15 C26 C27 -0.2(8) no . . . .
C17 O15 C26 C28 180.0(7) no . . . 2_775
C26 O15 C17 C16 175.5(7) no . . . .
C26 O15 C17 C18 -0.2(7) no . . . .
C3 C2 C11 C6 -0.3(11) no . . . .
C3 C2 C11 C10 -179.1(6) no . . . .
C11 C2 C3 O1 179.1(6) no . . . .
C11 C2 C3 C4 2.5(11) no . . . .
O1 C3 C4 C5 179.7(5) no . . . .
O1 C3 C4 C12 1.4(7) no . . . .
C2 C3 C4 C5 -3.2(11) no . . . .
C2 C3 C4 C12 178.5(6) no . . . .
C3 C4 C5 C6 1.6(9) no . . . .
C3 C4 C12 C13 -1.2(7) no . . . .
C3 C4 C12 C14 -179.9(7) no . . . .
C5 C4 C12 C13 -179.2(7) no . . . .
C5 C4 C12 C14 2.1(14) no . . . .
C12 C4 C5 C6 179.4(7) no . . . .
C4 C5 C6 C7 177.3(6) no . . . .
C4 C5 C6 C11 0.4(10) no . . . .
C5 C6 C7 C8 178.8(6) no . . . .
C5 C6 C11 C2 -1.1(11) no . . . .
C5 C6 C11 C10 177.7(6) no . . . .
C7 C6 C11 C2 -178.1(6) no . . . .
C7 C6 C11 C10 0.7(10) no . . . .
C11 C6 C7 C8 -4.3(11) no . . . .
C6 C7 C8 C9 3.9(11) no . . . .
C7 C8 C9 C10 0.3(12) no . . . .
C8 C9 C10 C11 -3.6(12) no . . . .
C9 C10 C11 C2 -178.1(7) no . . . .
C9 C10 C11 C6 3.0(11) no . . . .
C4 C12 C13 O1 0.7(7) no . . . .
C4 C12 C13 C14 -178.3(6) no . . . 2_665
C4 C12 C14 C13 178.0(7) no . . . 2_665
C13 C12 C14 C13 -0.6(9) no . . . 2_665
C14 C12 C13 O1 179.7(5) no . . . .
C14 C12 C13 C14 0.6(10) no . . . 2_665
O1 C13 C14 C12 -179.6(5) no . . 2_665 2_665
C12 C13 C14 C12 -0.6(10) no . . 2_665 2_665
C17 C16 C25 C20 2.2(13) no . . . .
C17 C16 C25 C24 -178.6(8) no . . . .
C25 C16 C17 O15 -179.7(7) no . . . .
C25 C16 C17 C18 -5.5(15) no . . . .
O15 C17 C18 C19 -179.8(5) no . . . .
O15 C17 C18 C27 0.5(8) no . . . .
C16 C17 C18 C19 5.0(14) no . . . .
C16 C17 C18 C27 -174.7(10) no . . . .
C17 C18 C19 C20 -1.1(10) no . . . .
C17 C18 C27 C26 -0.6(9) no . . . .
C17 C18 C27 C28 -179.5(8) no . . . .
C19 C18 C27 C26 179.7(8) no . . . .
C19 C18 C27 C28 0.8(16) no . . . .
C27 C18 C19 C20 178.5(7) no . . . .
C18 C19 C20 C21 -178.4(7) no . . . .
C18 C19 C20 C25 -1.0(10) no . . . .
C19 C20 C21 C22 180.0(7) no . . . .
C19 C20 C25 C16 0.7(10) no . . . .
C19 C20 C25 C24 -178.5(6) no . . . .
C21 C20 C25 C16 178.3(7) no . . . .
C21 C20 C25 C24 -0.9(10) no . . . .
C25 C20 C21 C22 2.7(13) no . . . .
C20 C21 C22 C23 -2.4(17) no . . . .
C21 C22 C23 C24 0.3(18) no . . . .
C22 C23 C24 C25 1.3(15) no . . . .
C23 C24 C25 C16 179.9(7) no . . . .
C23 C24 C25 C20 -0.9(11) no . . . .
O15 C26 C27 C18 0.5(8) no . . . .
O15 C26 C27 C28 179.6(5) no . . . .
O15 C26 C28 C27 -179.6(6) no . . 2_775 2_775
C27 C26 C28 C27 0.6(12) no . . 2_775 2_775
C28 C26 C27 C18 -179.7(7) no 2_775 . . .
C28 C26 C27 C28 -0.6(12) no 2_775 . . .
C18 C27 C28 C26 179.3(8) no . . . 2_775
C26 C27 C28 C26 0.5(10) no . . . 2_775

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
O15 C28 3.581(11) no . .
C2 C5 2.859(11) no . .
C2 C12 3.584(10) no . .
C2 C13 3.550(11) no . .
C3 C6 2.757(11) no . .
C3 C14 3.538(11) no . 2_665
C4 C11 2.803(11) no . .
C4 C14 3.573(11) no . 2_665
C5 C14 3.420(10) no . .
C6 C9 2.773(11) no . .
C7 C10 2.793(12) no . .
C8 C11 2.793(12) no . .
C12 C12 2.827(10) no . 2_665
C13 C13 2.648(10) no . 2_665
C14 C14 2.828(10) no . 2_665
C16 C19 2.836(14) no . .
C16 C26 3.484(14) no . .
C16 C27 3.491(13) no . .
C17 C20 2.734(13) no . .
C17 C24 3.477(16) no . .
C18 C25 2.757(13) no . .
C18 C28 3.533(14) no . 2_775
C19 C28 3.358(17) no . .
C20 C23 2.721(14) no . .
C21 C24 2.774(14) no . .
C22 C25 2.814(15) no . .
C26 C26 2.657(13) no . 2_775
C27 C27 2.798(12) no . 2_775
C28 C28 2.778(12) no . 2_775
O1 C18 3.374(9) no . .
O1 C26 3.547(10) no . .
O1 C27 3.327(9) no . .
O15 C3 3.570(10) no . 1_655
O15 C4 3.332(9) no . 1_655
O15 C12 3.326(9) no . 1_655
O15 C13 3.520(9) no . 1_655
C3 O15 3.570(10) no . 1_455
C4 O15 3.332(9) no . 1_455
C6 C16 3.572(12) no . 1_455
C12 O15 3.326(9) no . 1_455
C13 O15 3.520(9) no . 1_455
C16 C6 3.572(12) no . 1_655
C18 O1 3.374(9) no . .
C26 O1 3.547(10) no . .
C27 O1 3.327(9) no . .
O1 H2 2.6559 no . .
O1 H14 2.6497 no . 2_665
O15 H16 2.5606 no . .
O15 H28 2.6879 no . 2_775
C2 H10 2.6593 no . .
C3 H5 3.2910 no . .
C4 H2 3.2867 no . .
C4 H14 2.9266 no . .
C5 H7 2.6016 no . .
C5 H14 3.3434 no . .
C6 H2 3.2943 no . .
C6 H8 3.2327 no . .
C6 H10 3.3329 no . .
C7 H5 2.6504 no . .
C7 H9 3.1851 no . .
C8 H10 3.2631 no . .
C9 H7 3.1933 no . .
C10 H2 2.6288 no . .
C10 H8 3.2539 no . .
C11 H5 3.3185 no . .
C11 H7 3.2552 no . .
C11 H9 3.2427 no . .
C12 H5 2.8794 no . .
C12 H14 3.2848 no . 2_665
C13 H14 3.2384 no . .
C14 H5 3.3207 no . .
C16 H24 2.6466 no . .
C17 H19 3.2602 no . .
C18 H16 3.1934 no . .
C18 H28 2.8683 no . .
C19 H21 2.7175 no . .
C19 H28 3.2439 no . .
C20 H16 3.3544 no . .
C20 H22 3.1506 no . .
C20 H24 3.3247 no . .
C21 H19 2.8018 no . .
C21 H23 3.0822 no . .
C22 H24 3.3106 no . .
C23 H21 3.0956 no . .
C24 H16 2.6227 no . .
C24 H22 3.3065 no . .
C25 H19 3.3127 no . .
C25 H21 3.2674 no . .
C25 H23 3.2857 no . .
C26 H28 3.2091 no . .
C27 H19 2.8583 no . .
C27 H28 3.2493 no . 2_775
C28 H19 3.2372 no . .
H2 H10 2.4939 no . .
H5 H7 2.4655 no . .
H5 H14 2.9933 no . .
H7 H8 2.2587 no . .
H8 H9 2.3049 no . .
H9 H10 2.2898 no . .
H16 H24 2.4884 no . .
H19 H21 2.6397 no . .
H19 H28 2.8696 no . .
H21 H22 2.1241 no . .
H22 H23 2.2882 no . .
H23 H24 2.3816 no . .
O1 H5 3.2430 no . 1_655
O1 H14 3.0887 no . 1_655
O15 H19 3.2647 no . 1_655
O15 H28 3.0386 no . 1_655
C2 H5 3.1177 no . 1_655
C2 H7 3.1484 no . 1_655
C2 H16 2.9207 no . 1_455
C3 H5 3.2967 no . 1_655
C3 H16 3.1198 no . 1_455
C3 H19 3.3119 no . 1_545
C4 H16 3.2701 no . 1_455
C4 H19 3.1359 no . 1_545
C5 H2 3.1206 no . 1_455
C5 H16 3.2412 no . 1_455
C5 H19 3.2248 no . 1_545
C6 H2 3.3445 no . 1_455
C6 H16 3.0179 no . 1_455
C6 H19 3.4966 no . 1_545
C6 H21 2.9896 no . 1_545
C7 H2 3.1956 no . 1_455
C7 H10 3.2079 no . 1_455
C7 H21 3.0867 no . 1_545
C7 H24 3.5159 no . 1_455
C8 H9 3.1781 no . 2_666
C8 H10 3.3950 no . 1_455
C8 H21 3.2373 no . 1_545
C8 H22 3.1805 no . 2_676
C8 H24 3.3081 no . 1_455
C9 H8 3.3352 no . 2_666
C9 H9 3.4497 no . 2_666
C9 H21 3.3390 no . 1_545
C9 H22 3.3943 no . 1_545
C9 H22 3.2373 no . 2_676
C9 H23 3.4257 no . 2_776
C9 H24 3.0602 no . 1_455
C10 H7 3.1110 no . 1_655
C10 H16 3.5565 no . 1_455
C10 H21 3.3451 no . 1_545
C10 H23 3.5692 no . 2_776
C10 H24 3.0670 no . 1_455
C11 H7 3.3057 no . 1_655
C11 H16 2.8431 no . 1_455
C11 H21 3.1201 no . 1_545
C11 H24 3.3733 no . 1_455
C12 H28 3.0579 no . 1_545
C13 H14 3.2983 no . 1_655
C13 H28 3.2373 no . 1_545
C13 H28 3.4566 no . 2_675
C14 H14 3.2159 no . 2_565
C14 H28 3.1824 no . 1_545
C14 H28 3.5767 no . 2_675
C16 H2 2.9628 no . .
C16 H19 3.1617 no . 1_655
C16 H21 3.3821 no . 1_655
C17 H2 3.1596 no . .
C17 H5 3.3345 no . 1_665
C17 H19 3.3100 no . 1_655
C18 H2 3.3821 no . .
C18 H5 3.1343 no . 1_665
C19 H2 3.3372 no . .
C19 H5 3.1433 no . 1_665
C19 H16 3.1746 no . 1_455
C20 H2 3.1065 no . .
C20 H5 3.4279 no . 1_665
C20 H7 2.9047 no . 1_665
C20 H16 3.4345 no . 1_455
C21 H7 2.9598 no . 1_665
C21 H10 3.5204 no . .
C21 H16 3.4307 no . 1_455
C21 H24 3.1694 no . 1_455
C22 H7 3.1912 no . 1_665
C22 H8 3.5203 no . 1_665
C22 H8 3.4229 no . 2_676
C22 H10 3.3163 no . .
C22 H23 3.5193 no . 2_776
C22 H24 3.3937 no . 1_455
C23 H7 3.4023 no . 1_665
C23 H8 3.3570 no . 1_665
C23 H9 3.3247 no . 2_776
C23 H10 3.1093 no . .
C23 H23 3.0362 no . 2_776
C24 H2 3.5294 no . .
C24 H7 3.4458 no . 1_665
C24 H10 3.2119 no . .
C24 H21 3.1119 no . 1_655
C25 H2 2.8669 no . .
C25 H7 3.1800 no . 1_665
C25 H10 3.5077 no . .
C25 H21 3.4359 no . 1_655
C26 H14 3.2295 no . 1_665
C26 H14 3.3905 no . 2_665
C26 H28 3.3078 no . 1_655
C27 H14 3.0261 no . 1_665
C28 H14 3.1114 no . 1_665
C28 H14 3.5459 no . 2_665
C28 H28 3.3033 no . 2_675
H2 C5 3.1206 no . 1_655
H2 C6 3.3445 no . 1_655
H2 C7 3.1956 no . 1_655
H2 C16 2.9628 no . .
H2 C17 3.1596 no . .
H2 C18 3.3821 no . .
H2 C19 3.3372 no . .
H2 C20 3.1065 no . .
H2 C24 3.5294 no . .
H2 C25 2.8669 no . .
H2 H5 2.8003 no . 1_655
H2 H7 2.8139 no . 1_655
H2 H16 3.3701 no . 1_455
H2 H16 3.3666 no . .
H5 O1 3.2430 no . 1_455
H5 C2 3.1177 no . 1_455
H5 C3 3.2967 no . 1_455
H5 C17 3.3345 no . 1_445
H5 C18 3.1343 no . 1_445
H5 C19 3.1433 no . 1_445
H5 C20 3.4279 no . 1_445
H5 H2 2.8003 no . 1_455
H5 H19 3.5073 no . 1_445
H7 C2 3.1484 no . 1_455
H7 C10 3.1110 no . 1_455
H7 C11 3.3057 no . 1_455
H7 C20 2.9047 no . 1_445
H7 C21 2.9598 no . 1_445
H7 C22 3.1912 no . 1_445
H7 C23 3.4023 no . 1_445
H7 C24 3.4458 no . 1_445
H7 C25 3.1800 no . 1_445
H7 H2 2.8139 no . 1_455
H7 H10 2.8195 no . 1_455
H7 H21 3.3677 no . 1_445
H7 H21 3.5737 no . 1_545
H8 C9 3.3352 no . 2_666
H8 C22 3.5203 no . 1_445
H8 C22 3.4229 no . 2_676
H8 C23 3.3570 no . 1_445
H8 H9 2.6591 no . 2_666
H8 H10 3.2247 no . 1_455
H8 H22 2.6424 no . 2_676
H8 H23 3.3993 no . 1_445
H9 C8 3.1781 no . 2_666
H9 C9 3.4497 no . 2_666
H9 C23 3.3247 no . 2_776
H9 H8 2.6591 no . 2_666
H9 H9 3.1481 no . 2_666
H9 H22 3.4186 no . 1_545
H9 H22 2.7313 no . 2_676
H9 H23 2.7153 no . 2_776
H9 H24 3.4332 no . 1_455
H10 C7 3.2079 no . 1_655
H10 C8 3.3950 no . 1_655
H10 C21 3.5204 no . .
H10 C22 3.3163 no . .
H10 C23 3.1093 no . .
H10 C24 3.2119 no . .
H10 C25 3.5077 no . .
H10 H7 2.8195 no . 1_655
H10 H8 3.2247 no . 1_655
H10 H23 3.4482 no . .
H10 H23 3.0392 no . 2_776
H10 H24 3.4046 no . 1_455
H10 H24 3.5906 no . .
H14 O1 3.0887 no . 1_455
H14 C13 3.2983 no . 1_455
H14 C14 3.2159 no . 2_565
H14 C26 3.2295 no . 1_445
H14 C26 3.3905 no . 2_665
H14 C27 3.0261 no . 1_445
H14 C28 3.1114 no . 1_445
H14 C28 3.5459 no . 2_665
H14 H14 2.9102 no . 2_565
H14 H28 3.4872 no . 1_445
H14 H28 3.5707 no . 1_545
H16 C2 2.9207 no . 1_655
H16 C3 3.1198 no . 1_655
H16 C4 3.2701 no . 1_655
H16 C5 3.2412 no . 1_655
H16 C6 3.0179 no . 1_655
H16 C10 3.5565 no . 1_655
H16 C11 2.8431 no . 1_655
H16 C19 3.1746 no . 1_655
H16 C20 3.4345 no . 1_655
H16 C21 3.4307 no . 1_655
H16 H2 3.3666 no . .
H16 H2 3.3701 no . 1_655
H16 H19 2.8659 no . 1_655
H16 H21 3.0976 no . 1_655
H19 O15 3.2647 no . 1_455
H19 C3 3.3119 no . 1_565
H19 C4 3.1359 no . 1_565
H19 C5 3.2248 no . 1_565
H19 C6 3.4966 no . 1_565
H19 C16 3.1617 no . 1_455
H19 C17 3.3100 no . 1_455
H19 H5 3.5073 no . 1_665
H19 H16 2.8659 no . 1_455
H21 C6 2.9896 no . 1_565
H21 C7 3.0867 no . 1_565
H21 C8 3.2373 no . 1_565
H21 C9 3.3390 no . 1_565
H21 C10 3.3451 no . 1_565
H21 C11 3.1201 no . 1_565
H21 C16 3.3821 no . 1_455
H21 C24 3.1119 no . 1_455
H21 C25 3.4359 no . 1_455
H21 H7 3.5737 no . 1_565
H21 H7 3.3677 no . 1_665
H21 H16 3.0976 no . 1_455
H21 H24 2.7897 no . 1_455
H22 C8 3.1805 no . 2_676
H22 C9 3.3943 no . 1_565
H22 C9 3.2373 no . 2_676
H22 H8 2.6424 no . 2_676
H22 H9 3.4186 no . 1_565
H22 H9 2.7313 no . 2_676
H22 H23 3.4028 no . 2_776
H22 H24 3.2594 no . 1_455
H23 C9 3.4257 no . 2_776
H23 C10 3.5692 no . 2_776
H23 C22 3.5193 no . 2_776
H23 C23 3.0362 no . 2_776
H23 H8 3.3993 no . 1_665
H23 H9 2.7153 no . 2_776
H23 H10 3.4482 no . .
H23 H10 3.0392 no . 2_776
H23 H22 3.4028 no . 2_776
H23 H23 2.4955 no . 2_776
H24 C7 3.5159 no . 1_655
H24 C8 3.3081 no . 1_655
H24 C9 3.0602 no . 1_655
H24 C10 3.0670 no . 1_655
H24 C11 3.3733 no . 1_655
H24 C21 3.1694 no . 1_655
H24 C22 3.3937 no . 1_655
H24 H9 3.4332 no . 1_655
H24 H10 3.5906 no . .
H24 H10 3.4046 no . 1_655
H24 H21 2.7897 no . 1_655
H24 H22 3.2594 no . 1_655
H28 O15 3.0386 no . 1_455
H28 C12 3.0579 no . 1_565
H28 C13 3.2373 no . 1_565
H28 C13 3.4566 no . 2_675
H28 C14 3.1824 no . 1_565
H28 C14 3.5767 no . 2_675
H28 C26 3.3078 no . 1_455
H28 C28 3.3033 no . 2_675
H28 H14 3.5707 no . 1_565
H28 H14 3.4872 no . 1_665
H28 H28 3.0090 no . 2_675

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

#==============================================================================
# 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_C10DNBDFNV_1
_database_code_depnum_ccdc_archive 'CCDC 1400151'
_audit_update_record             
;
2015-05-10 deposited with the CCDC.
2016-03-02 downloaded from the CCDC.
;

#==============================================================================
# start Validation Reply Form
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Low-resolution reflection data used, see _publ_section_
exptl_refinement
;
_vrf_PLAT023_I                   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..      43.00 Degree
RESPONSE: Low-resolution reflection data used, see _publ_section_
exptl_refinement
;
# end Validation Reply Form

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

# CHEMICAL DATA

_chemical_formula_sum            'C46 H54 O2'
_chemical_formula_moiety         'C46 H54 O2'
_chemical_formula_weight         638.93
_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                   41.774(10)
_cell_length_b                   7.4659(17)
_cell_length_c                   5.9023(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.859(7)
_cell_angle_gamma                90.0000
_cell_volume                     1836.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2478
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      67.14
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.005
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692.00
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_correction_T_max  0.949

#==============================================================================
# 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            7636
_diffrn_reflns_av_R_equivalents  0.1657
_diffrn_reflns_theta_max         43.00
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_full        43.00
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_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             1335
_reflns_number_gt                735
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1540
_refine_ls_wR_factor_ref         0.4401
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1335
_refine_ls_number_parameters     218
_refine_ls_goodness_of_fit_ref   1.412
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] 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          0.020
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.31
_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)
;
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 0.9545(3) 0.6003(10) 1.2855(13) 0.091(3) Uani 1 4 d . . .
C1 C 0.8965(5) 0.5910(13) 1.230(2) 0.073(4) Uani 1 4 d . . .
C2 C 0.9260(5) 0.5607(13) 1.173(2) 0.066(4) Uani 1 4 d . . .
C3 C 0.9317(5) 0.4760(14) 0.944(2) 0.073(4) Uani 1 4 d . . .
C4 C 0.9058(5) 0.4321(14) 0.808(2) 0.075(4) Uani 1 4 d . . .
C5 C 0.8741(5) 0.4632(14) 0.862(2) 0.074(4) Uani 1 4 d . . .
C6 C 0.8468(5) 0.4237(14) 0.724(2) 0.082(4) Uani 1 4 d . . .
C7 C 0.8162(4) 0.4618(15) 0.776(3) 0.076(4) Uani 1 4 d . . .
C8 C 0.8121(3) 0.5436(14) 0.984(3) 0.080(4) Uani 1 4 d . . .
C9 C 0.8389(5) 0.5781(13) 1.131(2) 0.087(4) Uani 1 4 d . . .
C10 C 0.8700(4) 0.5465(13) 1.084(2) 0.061(4) Uani 1 4 d . . .
C11 C 0.7887(3) 0.4093(15) 0.6141(19) 0.093(4) Uani 1 4 d . . .
C12 C 0.7579(3) 0.5129(16) 0.618(2) 0.100(4) Uani 1 4 d . . .
C13 C 0.7331(4) 0.4514(19) 0.432(2) 0.125(5) Uani 1 4 d . . .
C14 C 0.7002(3) 0.5337(17) 0.416(2) 0.113(5) Uani 1 4 d . . .
C15 C 0.6777(4) 0.472(2) 0.231(3) 0.155(6) Uani 1 4 d . . .
C16 C 0.6440(4) 0.5405(19) 0.206(3) 0.136(6) Uani 1 4 d . . .
C17 C 0.6234(4) 0.471(2) 0.013(3) 0.173(7) Uani 1 4 d . . .
C18 C 0.5887(5) 0.535(2) -0.017(3) 0.181(8) Uani 1 4 d . . .
C19 C 0.5694(5) 0.464(3) -0.210(4) 0.239(11) Uani 1 4 d . . .
C20 C 0.5347(5) 0.519(3) -0.232(4) 0.293(15) Uani 1 4 d . . .
C21 C 0.9799(5) 0.5552(16) 1.157(3) 0.081(4) Uani 1 4 d . . .
C22 C 0.9668(5) 0.4795(14) 0.948(3) 0.074(5) Uani 1 4 d . . .
C23 C 0.9874(6) 0.4248(14) 0.788(3) 0.081(5) Uani 1 4 d . . .
H1 H 0.89335 0.6429 1.37026 0.0880 Uiso 1 4 calc R . .
H4 H 0.90902 0.37756 0.67014 0.0901 Uiso 1 4 calc R . .
H6 H 0.8496 0.36709 0.58634 0.0989 Uiso 1 4 calc R . .
H8 H 0.79175 0.57475 1.02507 0.0963 Uiso 1 4 calc R . .
H9 H 0.83529 0.62662 1.27204 0.1040 Uiso 1 4 calc R . .
H11A H 0.78389 0.28441 0.64177 0.1110 Uiso 1 4 calc R . .
H11B H 0.79594 0.4169 0.46161 0.1110 Uiso 1 4 calc R . .
H12A H 0.76232 0.63925 0.59794 0.1199 Uiso 1 4 calc R . .
H12B H 0.74916 0.4979 0.76491 0.1199 Uiso 1 4 calc R . .
H13A H 0.74226 0.47047 0.2871 0.1495 Uiso 1 4 calc R . .
H13B H 0.73038 0.32319 0.44886 0.1495 Uiso 1 4 calc R . .
H14A H 0.6906 0.51218 0.55842 0.1356 Uiso 1 4 calc R . .
H14B H 0.7027 0.66228 0.40082 0.1356 Uiso 1 4 calc R . .
H15A H 0.67642 0.34268 0.2434 0.1863 Uiso 1 4 calc R . .
H15B H 0.68737 0.49763 0.08991 0.1863 Uiso 1 4 calc R . .
H16A H 0.6338 0.51317 0.34493 0.1636 Uiso 1 4 calc R . .
H16B H 0.64486 0.66986 0.19304 0.1636 Uiso 1 4 calc R . .
H17A H 0.62307 0.34114 0.02544 0.2072 Uiso 1 4 calc R . .
H17B H 0.63372 0.49919 -0.12521 0.2072 Uiso 1 4 calc R . .
H18A H 0.57819 0.50554 0.11925 0.2172 Uiso 1 4 calc R . .
H18B H 0.58889 0.66462 -0.03019 0.2172 Uiso 1 4 calc R . .
H19A H 0.57038 0.33436 -0.20289 0.2865 Uiso 1 4 calc R . .
H19B H 0.57919 0.5003 -0.34756 0.2865 Uiso 1 4 calc R . .
H20A H 0.5324 0.63514 -0.16588 0.3513 Uiso 1 4 calc R . .
H20B H 0.52218 0.43351 -0.15396 0.3513 Uiso 1 4 calc R . .
H20C H 0.52735 0.52228 -0.3894 0.3513 Uiso 1 4 calc R . .
H23 H 0.97979 0.37639 0.64978 0.0970 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXD (Schneider, et al., 2002)'
_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
O1 C2 1.36(2) yes . .
O1 C21 1.39(2) yes . .
C1 C2 1.32(3) yes . .
C1 C10 1.40(2) yes . .
C2 C3 1.525(19) yes . .
C3 C4 1.34(2) yes . .
C3 C22 1.46(3) yes . .
C4 C5 1.40(3) yes . .
C5 C6 1.38(2) yes . .
C5 C10 1.474(19) yes . .
C6 C7 1.36(3) yes . .
C7 C8 1.39(2) yes . .
C7 C11 1.50(2) yes . .
C8 C9 1.39(2) yes . .
C9 C10 1.37(3) yes . .
C11 C12 1.503(18) yes . .
C12 C13 1.530(18) yes . .
C13 C14 1.50(2) yes . .
C14 C15 1.47(2) yes . .
C15 C16 1.49(2) yes . .
C16 C17 1.48(2) yes . .
C17 C18 1.53(3) yes . .
C18 C19 1.45(3) yes . .
C19 C20 1.50(3) yes . .
C21 C22 1.44(2) yes . .
C21 C23 1.39(3) yes . 3_767
C22 C23 1.38(3) yes . .
C1 H1 0.930 no . .
C4 H4 0.930 no . .
C6 H6 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13A 0.970 no . .
C13 H13B 0.970 no . .
C14 H14A 0.970 no . .
C14 H14B 0.970 no . .
C15 H15A 0.970 no . .
C15 H15B 0.970 no . .
C16 H16A 0.970 no . .
C16 H16B 0.970 no . .
C17 H17A 0.970 no . .
C17 H17B 0.970 no . .
C18 H18A 0.970 no . .
C18 H18B 0.970 no . .
C19 H19A 0.970 no . .
C19 H19B 0.970 no . .
C20 H20A 0.960 no . .
C20 H20B 0.960 no . .
C20 H20C 0.960 no . .
C23 H23 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 O1 C21 110.9(11) yes . . .
C2 C1 C10 121.0(12) yes . . .
O1 C2 C1 129.7(12) yes . . .
O1 C2 C3 110.0(15) yes . . .
C1 C2 C3 120.3(14) yes . . .
C2 C3 C4 117.3(16) yes . . .
C2 C3 C22 101.2(13) yes . . .
C4 C3 C22 141.4(15) yes . . .
C3 C4 C5 124.4(13) yes . . .
C4 C5 C6 125.8(13) yes . . .
C4 C5 C10 115.9(14) yes . . .
C6 C5 C10 118.3(16) yes . . .
C5 C6 C7 124.7(13) yes . . .
C6 C7 C8 117.5(14) yes . . .
C6 C7 C11 119.5(12) yes . . .
C8 C7 C11 122.9(14) yes . . .
C7 C8 C9 119.3(14) yes . . .
C8 C9 C10 125.4(12) yes . . .
C1 C10 C5 121.2(16) yes . . .
C1 C10 C9 124.1(13) yes . . .
C5 C10 C9 114.7(14) yes . . .
C7 C11 C12 118.5(10) yes . . .
C11 C12 C13 112.0(10) yes . . .
C12 C13 C14 119.7(11) yes . . .
C13 C14 C15 117.2(12) yes . . .
C14 C15 C16 121.3(13) yes . . .
C15 C16 C17 116.8(13) yes . . .
C16 C17 C18 118.6(15) yes . . .
C17 C18 C19 116.7(16) yes . . .
C18 C19 C20 116.7(19) yes . . .
O1 C21 C22 107.6(17) yes . . .
O1 C21 C23 128.6(14) yes . . 3_767
C22 C21 C23 123.8(17) yes . . 3_767
C3 C22 C21 110.3(15) yes . . .
C3 C22 C23 130.9(15) yes . . .
C21 C22 C23 118.9(19) yes . . .
C21 C23 C22 117.4(15) yes 3_767 . .
C2 C1 H1 119.527 no . . .
C10 C1 H1 119.491 no . . .
C3 C4 H4 117.846 no . . .
C5 C4 H4 117.801 no . . .
C5 C6 H6 117.638 no . . .
C7 C6 H6 117.658 no . . .
C7 C8 H8 120.376 no . . .
C9 C8 H8 120.363 no . . .
C8 C9 H9 117.288 no . . .
C10 C9 H9 117.327 no . . .
C7 C11 H11A 107.685 no . . .
C7 C11 H11B 107.684 no . . .
C12 C11 H11A 107.708 no . . .
C12 C11 H11B 107.694 no . . .
H11A C11 H11B 107.087 no . . .
C11 C12 H12A 109.231 no . . .
C11 C12 H12B 109.216 no . . .
C13 C12 H12A 109.203 no . . .
C13 C12 H12B 109.197 no . . .
H12A C12 H12B 107.898 no . . .
C12 C13 H13A 107.384 no . . .
C12 C13 H13B 107.406 no . . .
C14 C13 H13A 107.416 no . . .
C14 C13 H13B 107.397 no . . .
H13A C13 H13B 106.943 no . . .
C13 C14 H14A 108.005 no . . .
C13 C14 H14B 107.998 no . . .
C15 C14 H14A 108.006 no . . .
C15 C14 H14B 108.005 no . . .
H14A C14 H14B 107.255 no . . .
C14 C15 H15A 107.014 no . . .
C14 C15 H15B 107.023 no . . .
C16 C15 H15A 107.013 no . . .
C16 C15 H15B 107.012 no . . .
H15A C15 H15B 106.749 no . . .
C15 C16 H16A 108.105 no . . .
C15 C16 H16B 108.099 no . . .
C17 C16 H16A 108.095 no . . .
C17 C16 H16B 108.102 no . . .
H16A C16 H16B 107.297 no . . .
C16 C17 H17A 107.661 no . . .
C16 C17 H17B 107.664 no . . .
C18 C17 H17A 107.669 no . . .
C18 C17 H17B 107.670 no . . .
H17A C17 H17B 107.071 no . . .
C17 C18 H18A 108.110 no . . .
C17 C18 H18B 108.112 no . . .
C19 C18 H18A 108.117 no . . .
C19 C18 H18B 108.108 no . . .
H18A C18 H18B 107.302 no . . .
C18 C19 H19A 108.130 no . . .
C18 C19 H19B 108.133 no . . .
C20 C19 H19A 108.108 no . . .
C20 C19 H19B 108.115 no . . .
H19A C19 H19B 107.318 no . . .
C19 C20 H20A 109.483 no . . .
C19 C20 H20B 109.470 no . . .
C19 C20 H20C 109.472 no . . .
H20A C20 H20B 109.467 no . . .
H20A C20 H20C 109.468 no . . .
H20B C20 H20C 109.467 no . . .
C21 C23 H23 121.327 no 3_767 . .
C22 C23 H23 121.318 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 O1 C21 C22 -0.6(11) no . . . .
C2 O1 C21 C23 179.7(10) no . . . 3_767
C21 O1 C2 C1 -176.1(10) no . . . .
C21 O1 C2 C3 1.1(11) no . . . .
C2 C1 C10 C5 0.3(15) no . . . .
C2 C1 C10 C9 -178.4(9) no . . . .
C10 C1 C2 O1 177.1(9) no . . . .
C10 C1 C2 C3 0.1(15) no . . . .
O1 C2 C3 C4 -178.6(8) no . . . .
O1 C2 C3 C22 -1.2(10) no . . . .
C1 C2 C3 C4 -1.1(15) no . . . .
C1 C2 C3 C22 176.4(9) no . . . .
C2 C3 C4 C5 1.7(16) no . . . .
C2 C3 C22 C21 0.8(11) no . . . .
C2 C3 C22 C23 -178.8(10) no . . . .
C4 C3 C22 C21 177.2(14) no . . . .
C4 C3 C22 C23 -2(2) no . . . .
C22 C3 C4 C5 -174.3(12) no . . . .
C3 C4 C5 C6 178.4(10) no . . . .
C3 C4 C5 C10 -1.2(16) no . . . .
C4 C5 C6 C7 -177.3(10) no . . . .
C4 C5 C10 C1 0.2(14) no . . . .
C4 C5 C10 C9 179.0(8) no . . . .
C6 C5 C10 C1 -179.5(9) no . . . .
C6 C5 C10 C9 -0.6(14) no . . . .
C10 C5 C6 C7 2.3(16) no . . . .
C5 C6 C7 C8 -1.2(17) no . . . .
C5 C6 C7 C11 -179.0(10) no . . . .
C6 C7 C8 C9 -1.7(16) no . . . .
C6 C7 C11 C12 -154.7(10) no . . . .
C8 C7 C11 C12 27.5(16) no . . . .
C11 C7 C8 C9 176.1(9) no . . . .
C7 C8 C9 C10 3.5(17) no . . . .
C8 C9 C10 C1 176.6(9) no . . . .
C8 C9 C10 C5 -2.2(15) no . . . .
C7 C11 C12 C13 176.0(9) no . . . .
C11 C12 C13 C14 177.2(9) no . . . .
C12 C13 C14 C15 178.8(10) no . . . .
C13 C14 C15 C16 177.6(11) no . . . .
C14 C15 C16 C17 179.4(12) no . . . .
C15 C16 C17 C18 179.2(12) no . . . .
C16 C17 C18 C19 179.6(13) no . . . .
C17 C18 C19 C20 176.3(14) no . . . .
O1 C21 C22 C3 -0.3(12) no . . . .
O1 C21 C22 C23 179.4(8) no . . . .
O1 C21 C23 C22 -179.5(10) no . . 3_767 3_767
C22 C21 C23 C22 0.8(17) no . . 3_767 3_767
C23 C21 C22 C3 179.5(10) no 3_767 . . .
C23 C21 C22 C23 -0.8(18) no 3_767 . . .
C3 C22 C23 C21 -179.6(10) no . . . 3_767
C21 C22 C23 C21 0.7(16) no . . . 3_767

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 C4 3.589(17) no . .
O1 C23 3.57(2) no . .
C1 C4 2.809(18) no . .
C1 C21 3.55(3) no . .
C1 C22 3.57(3) no . .
C2 C5 2.84(2) no . .
C3 C10 2.81(3) no . .
C4 C23 3.42(3) no . .
C5 C8 2.80(2) no . .
C6 C9 2.704(18) no . .
C7 C10 2.87(2) no . .
C8 C12 3.034(19) no . .
C21 C21 2.71(3) no . 3_767
C22 C22 2.82(3) no . 3_767
C23 C23 2.87(2) no . 3_767
O1 C3 3.449(14) no . 4_565
O1 C21 3.499(16) no . 4_565
O1 C22 3.309(14) no . 4_565
O1 C23 3.445(18) no . 1_556
C1 C5 3.557(16) no . 4_565
C3 O1 3.449(14) no . 4_564
C5 C1 3.557(16) no . 4_564
C21 O1 3.499(16) no . 4_564
C22 O1 3.309(14) no . 4_564
C23 O1 3.445(18) no . 1_554
O1 H1 2.6545 no . .
O1 H23 2.7517 no . 3_767
C1 H9 2.6005 no . .
C2 H4 3.2992 no . .
C3 H1 3.3183 no . .
C3 H23 2.8384 no . .
C4 H6 2.6534 no . .
C4 H23 3.3173 no . .
C5 H1 3.3373 no . .
C5 H9 3.2423 no . .
C6 H4 2.6604 no . .
C6 H8 3.2055 no . .
C6 H11A 2.8390 no . .
C6 H11B 2.5455 no . .
C7 H9 3.2259 no . .
C7 H12A 2.7592 no . .
C7 H12B 2.8111 no . .
C8 H6 3.1942 no . .
C8 H11A 2.9846 no . .
C8 H11B 3.2552 no . .
C8 H12A 3.0671 no . .
C8 H12B 2.8738 no . .
C9 H1 2.6416 no . .
C10 H4 3.2792 no . .
C10 H6 3.2903 no . .
C10 H8 3.2728 no . .
C11 H6 2.5787 no . .
C11 H8 2.7175 no . .
C11 H13A 2.6827 no . .
C11 H13B 2.6427 no . .
C12 H8 2.7434 no . .
C12 H14A 2.8105 no . .
C12 H14B 2.7947 no . .
C13 H11A 2.6914 no . .
C13 H11B 2.6330 no . .
C13 H15A 2.6724 no . .
C13 H15B 2.7051 no . .
C14 H12A 2.8504 no . .
C14 H12B 2.8149 no . .
C14 H16A 2.7831 no . .
C14 H16B 2.7760 no . .
C15 H13A 2.6958 no . .
C15 H13B 2.7114 no . .
C15 H17A 2.6945 no . .
C15 H17B 2.7051 no . .
C16 H14A 2.7573 no . .
C16 H14B 2.7877 no . .
C16 H18A 2.7765 no . .
C16 H18B 2.7717 no . .
C17 H15A 2.6944 no . .
C17 H15B 2.6867 no . .
C17 H19A 2.6810 no . .
C17 H19B 2.7312 no . .
C18 H16A 2.7583 no . .
C18 H16B 2.7687 no . .
C18 H20A 2.5654 no . .
C18 H20B 2.9405 no . .
C18 H20C 3.2620 no . .
C19 H17A 2.7164 no . .
C19 H17B 2.7114 no . .
C20 H18A 2.6641 no . .
C20 H18B 2.7139 no . .
C21 H23 3.2788 no . .
C22 H4 2.9239 no . .
C22 H23 3.3277 no . 3_767
C23 H4 3.3218 no . .
H1 H9 2.4585 no . .
H4 H6 2.4994 no . .
H4 H23 2.9668 no . .
H6 H11A 2.8537 no . .
H6 H11B 2.3415 no . .
H8 H9 2.2861 no . .
H8 H11A 3.1345 no . .
H8 H11B 3.5438 no . .
H8 H12A 2.7716 no . .
H8 H12B 2.3420 no . .
H11A H12A 2.8046 no . .
H11A H12B 2.3055 no . .
H11A H13A 2.9742 no . .
H11A H13B 2.4565 no . .
H11B H12A 2.3511 no . .
H11B H12B 2.8036 no . .
H11B H13A 2.4369 no . .
H11B H13B 2.8227 no . .
H12A H13A 2.3343 no . .
H12A H13B 2.8222 no . .
H12A H14A 3.1363 no . .
H12A H14B 2.6825 no . .
H12B H13A 2.8230 no . .
H12B H13B 2.3664 no . .
H12B H14A 2.6608 no . .
H12B H14B 3.0544 no . .
H13A H14A 2.7899 no . .
H13A H14B 2.3198 no . .
H13A H15A 2.9062 no . .
H13A H15B 2.5088 no . .
H13B H14A 2.3055 no . .
H13B H14B 2.7897 no . .
H13B H15A 2.4910 no . .
H13B H15B 2.9834 no . .
H14A H15A 2.2937 no . .
H14A H15B 2.7616 no . .
H14A H16A 2.6106 no . .
H14A H16B 3.0221 no . .
H14B H15A 2.7613 no . .
H14B H15B 2.2651 no . .
H14B H16A 3.0829 no . .
H14B H16B 2.6356 no . .
H15A H16A 2.3006 no . .
H15A H16B 2.7822 no . .
H15A H17A 2.4972 no . .
H15A H17B 2.9594 no . .
H15B H16A 2.7821 no . .
H15B H16B 2.3071 no . .
H15B H17A 2.9304 no . .
H15B H17B 2.5004 no . .
H16A H17A 2.3006 no . .
H16A H17B 2.7767 no . .
H16A H18A 2.5995 no . .
H16A H18B 3.0234 no . .
H16B H17A 2.7765 no . .
H16B H17B 2.2915 no . .
H16B H18A 3.0476 no . .
H16B H18B 2.6057 no . .
H17A H18A 2.3383 no . .
H17A H18B 2.8135 no . .
H17A H19A 2.5028 no . .
H17A H19B 3.0126 no . .
H17B H18A 2.8135 no . .
H17B H18B 2.3427 no . .
H17B H19A 2.9262 no . .
H17B H19B 2.5513 no . .
H18A H19A 2.2960 no . .
H18A H19B 2.7587 no . .
H18A H20A 2.6446 no . .
H18A H20B 2.8029 no . .
H18A H20C 3.5611 no . .
H18B H19A 2.7587 no . .
H18B H19B 2.2530 no . .
H18B H20A 2.4503 no . .
H18B H20B 3.3170 no . .
H18B H20C 3.3911 no . .
H19A H20A 2.7666 no . .
H19A H20B 2.1826 no . .
H19A H20C 2.4789 no . .
H19B H20A 2.5032 no . .
H19B H20B 2.7554 no . .
H19B H20C 2.1692 no . .
O1 H4 3.4798 no . 1_556
O1 H23 2.8687 no . 1_556
C1 H1 2.9053 no . 4_564
C1 H4 3.0611 no . 1_556
C1 H4 3.5585 no . 4_555
C1 H6 3.4076 no . 1_556
C2 H1 3.1014 no . 4_564
C2 H4 3.3586 no . 1_556
C2 H4 3.3479 no . 4_555
C3 H1 3.2808 no . 4_564
C3 H4 3.1348 no . 4_555
C3 H23 3.4785 no . 4_555
C4 H1 3.0412 no . 1_554
C4 H1 3.2393 no . 4_564
C4 H4 3.1443 no . 4_555
C5 H1 3.3423 no . 1_554
C5 H1 3.0485 no . 4_564
C5 H4 3.4004 no . 4_555
C5 H6 3.0116 no . 4_555
C5 H9 3.4882 no . 4_564
C6 H1 3.3704 no . 1_554
C6 H6 3.0439 no . 4_555
C6 H9 3.0778 no . 1_554
C6 H9 3.4064 no . 4_564
C7 H6 3.3141 no . 4_555
C7 H9 3.3638 no . 1_554
C7 H9 3.1749 no . 4_564
C7 H11A 3.2026 no . 4_555
C7 H11B 3.1680 no . 4_555
C8 H6 3.4764 no . 4_555
C8 H9 2.9550 no . 4_564
C8 H11A 2.8982 no . 4_555
C8 H11B 3.0887 no . 1_556
C8 H11B 3.5049 no . 4_555
C8 H12A 3.2517 no . 4_565
C8 H13A 3.5653 no . 1_556
C9 H1 3.5150 no . 4_564
C9 H6 3.1223 no . 1_556
C9 H6 3.3664 no . 4_555
C9 H9 3.0536 no . 4_564
C9 H11A 3.5530 no . 4_555
C9 H11B 2.9912 no . 1_556
C10 H1 2.8436 no . 4_564
C10 H4 3.5805 no . 4_555
C10 H6 3.4124 no . 1_556
C10 H6 3.2042 no . 4_555
C10 H9 3.3318 no . 4_564
C11 H9 3.3201 no . 1_554
C11 H11A 3.1350 no . 4_554
C11 H11A 3.4519 no . 4_555
C11 H11B 3.1850 no . 4_555
C12 H8 3.4468 no . 4_564
C12 H13B 3.4257 no . 4_555
C13 H11A 3.3207 no . 4_554
C13 H12B 3.5728 no . 4_554
C13 H13B 3.5069 no . 4_554
C14 H15A 3.5892 no . 4_555
C15 H14B 3.5528 no . 4_564
C16 H16B 3.5942 no . 4_565
C16 H17A 3.5573 no . 4_555
C17 H16B 3.4343 no . 4_564
C18 H19A 3.4400 no . 4_555
C19 H18B 3.4812 no . 4_564
C20 H20B 3.4185 no . 3_665
C20 H20C 3.3212 no . 3_664
C21 H23 3.1993 no . 1_556
C21 H23 3.5037 no . 2_756
C21 H23 3.2224 no . 4_555
C22 H23 2.9485 no . 4_555
C23 H23 3.3521 no . 3_766
C23 H23 3.1311 no . 4_555
H1 C1 2.9053 no . 4_565
H1 C2 3.1014 no . 4_565
H1 C3 3.2808 no . 4_565
H1 C4 3.0412 no . 1_556
H1 C4 3.2393 no . 4_565
H1 C5 3.3423 no . 1_556
H1 C5 3.0485 no . 4_565
H1 C6 3.3704 no . 1_556
H1 C9 3.5150 no . 4_565
H1 C10 2.8436 no . 4_565
H1 H1 3.3566 no . 4_564
H1 H1 3.3566 no . 4_565
H1 H4 2.7074 no . 1_556
H1 H6 3.0855 no . 1_556
H4 O1 3.4798 no . 1_554
H4 C1 3.0611 no . 1_554
H4 C1 3.5585 no . 4_554
H4 C2 3.3586 no . 1_554
H4 C2 3.3479 no . 4_554
H4 C3 3.1348 no . 4_554
H4 C4 3.1443 no . 4_554
H4 C5 3.4004 no . 4_554
H4 C10 3.5805 no . 4_554
H4 H1 2.7074 no . 1_554
H4 H4 3.5124 no . 4_554
H4 H4 3.5124 no . 4_555
H6 C1 3.4076 no . 1_554
H6 C5 3.0116 no . 4_554
H6 C6 3.0439 no . 4_554
H6 C7 3.3141 no . 4_554
H6 C8 3.4764 no . 4_554
H6 C9 3.1223 no . 1_554
H6 C9 3.3664 no . 4_554
H6 C10 3.4124 no . 1_554
H6 C10 3.2042 no . 4_554
H6 H1 3.0855 no . 1_554
H6 H6 3.4302 no . 4_554
H6 H6 3.4302 no . 4_555
H6 H9 2.7210 no . 1_554
H8 C12 3.4468 no . 4_565
H8 H9 3.2977 no . 4_564
H8 H11A 2.7934 no . 4_555
H8 H11B 2.8280 no . 1_556
H8 H12A 2.5153 no . 4_565
H8 H13A 2.7753 no . 1_556
H9 C5 3.4882 no . 4_565
H9 C6 3.0778 no . 1_556
H9 C6 3.4064 no . 4_565
H9 C7 3.3638 no . 1_556
H9 C7 3.1749 no . 4_565
H9 C8 2.9550 no . 4_565
H9 C9 3.0536 no . 4_565
H9 C10 3.3318 no . 4_565
H9 C11 3.3201 no . 1_556
H9 H6 2.7210 no . 1_556
H9 H8 3.2977 no . 4_565
H9 H9 3.4790 no . 4_564
H9 H9 3.4790 no . 4_565
H9 H11B 2.5794 no . 1_556
H11A C7 3.2026 no . 4_554
H11A C8 2.8982 no . 4_554
H11A C9 3.5530 no . 4_554
H11A C11 3.4519 no . 4_554
H11A C11 3.1350 no . 4_555
H11A C13 3.3207 no . 4_555
H11A H8 2.7934 no . 4_554
H11A H11A 2.9956 no . 4_554
H11A H11A 2.9956 no . 4_555
H11A H11B 2.4389 no . 4_555
H11A H12B 3.3258 no . 4_554
H11A H13A 2.7535 no . 4_555
H11A H13B 3.0778 no . 4_555
H11B C7 3.1680 no . 4_554
H11B C8 3.0887 no . 1_554
H11B C8 3.5049 no . 4_554
H11B C9 2.9912 no . 1_554
H11B C11 3.1850 no . 4_554
H11B H8 2.8280 no . 1_554
H11B H9 2.5794 no . 1_554
H11B H11A 2.4389 no . 4_554
H12A C8 3.2517 no . 4_564
H12A H8 2.5153 no . 4_564
H12A H12A 3.3829 no . 4_564
H12A H12A 3.3829 no . 4_565
H12A H12B 3.3704 no . 4_564
H12A H13A 3.2504 no . 4_565
H12A H14B 3.4919 no . 4_565
H12B C13 3.5728 no . 4_555
H12B H11A 3.3258 no . 4_555
H12B H12A 3.3704 no . 4_565
H12B H13A 3.1216 no . 1_556
H12B H13A 3.5118 no . 4_555
H12B H13B 2.7669 no . 4_555
H12B H14B 3.3251 no . 4_565
H12B H15B 3.3179 no . 1_556
H13A C8 3.5653 no . 1_554
H13A H8 2.7753 no . 1_554
H13A H11A 2.7535 no . 4_554
H13A H12A 3.2504 no . 4_564
H13A H12B 3.1216 no . 1_554
H13A H12B 3.5118 no . 4_554
H13A H13B 2.9842 no . 4_554
H13B C12 3.4257 no . 4_554
H13B C13 3.5069 no . 4_555
H13B H11A 3.0778 no . 4_554
H13B H12B 2.7669 no . 4_554
H13B H13A 2.9842 no . 4_555
H13B H13B 3.1470 no . 4_554
H13B H13B 3.1470 no . 4_555
H13B H15A 3.1881 no . 4_555
H13B H15B 3.1400 no . 4_555
H14A H14B 3.1795 no . 4_565
H14A H15A 2.9409 no . 4_555
H14A H15B 3.1509 no . 1_556
H14A H16B 3.1815 no . 4_565
H14A H17B 3.1208 no . 1_556
H14B C15 3.5528 no . 4_565
H14B H12A 3.4919 no . 4_564
H14B H12B 3.3251 no . 4_564
H14B H14A 3.1795 no . 4_564
H14B H14B 3.2288 no . 4_564
H14B H14B 3.2288 no . 4_565
H14B H15B 2.8634 no . 4_565
H14B H16B 3.3082 no . 4_565
H15A C14 3.5892 no . 4_554
H15A H13B 3.1881 no . 4_554
H15A H14A 2.9409 no . 4_554
H15A H15A 3.2595 no . 4_554
H15A H15A 3.2595 no . 4_555
H15A H15B 3.2744 no . 4_555
H15A H17A 3.1813 no . 4_555
H15A H17B 3.2379 no . 4_555
H15B H12B 3.3179 no . 1_554
H15B H13B 3.1400 no . 4_554
H15B H14A 3.1509 no . 1_554
H15B H14B 2.8634 no . 4_564
H15B H15A 3.2744 no . 4_554
H16A H16B 3.1476 no . 4_565
H16A H17A 2.8979 no . 4_555
H16A H17B 3.1294 no . 1_556
H16A H18B 3.1679 no . 4_565
H16A H19B 3.0108 no . 1_556
H16B C16 3.5942 no . 4_564
H16B C17 3.4343 no . 4_565
H16B H14A 3.1815 no . 4_564
H16B H14B 3.3082 no . 4_564
H16B H16A 3.1476 no . 4_564
H16B H16B 3.1845 no . 4_564
H16B H16B 3.1845 no . 4_565
H16B H17B 2.7458 no . 4_565
H16B H18B 3.1900 no . 4_565
H17A C16 3.5573 no . 4_554
H17A H15A 3.1813 no . 4_554
H17A H16A 2.8979 no . 4_554
H17A H17A 3.2498 no . 4_554
H17A H17A 3.2498 no . 4_555
H17A H17B 3.2836 no . 4_555
H17A H19A 3.0996 no . 4_555
H17A H19B 3.2565 no . 4_555
H17B H14A 3.1208 no . 1_554
H17B H15A 3.2379 no . 4_554
H17B H16A 3.1294 no . 1_554
H17B H16B 2.7458 no . 4_564
H17B H17A 3.2836 no . 4_554
H18A H18B 3.2281 no . 4_565
H18A H19A 2.7739 no . 4_555
H18A H19B 3.1448 no . 1_556
H18A H20A 3.5764 no . 4_565
H18B C19 3.4812 no . 4_565
H18B H16A 3.1679 no . 4_564
H18B H16B 3.1900 no . 4_564
H18B H18A 3.2281 no . 4_564
H18B H18B 3.2148 no . 4_564
H18B H18B 3.2148 no . 4_565
H18B H19B 2.7647 no . 4_565
H19A C18 3.4400 no . 4_554
H19A H17A 3.0996 no . 4_554
H19A H18A 2.7739 no . 4_554
H19A H19A 3.2087 no . 4_554
H19A H19A 3.2087 no . 4_555
H19A H19B 3.2669 no . 4_555
H19B H16A 3.0108 no . 1_554
H19B H17A 3.2565 no . 4_554
H19B H18A 3.1448 no . 1_554
H19B H18B 2.7647 no . 4_564
H19B H19A 3.2669 no . 4_554
H20A H18A 3.5764 no . 4_564
H20A H20A 3.4133 no . 4_564
H20A H20A 3.4133 no . 4_565
H20A H20B 3.3114 no . 2_654
H20A H20B 3.0991 no . 3_665
H20A H20C 3.0489 no . 4_565
H20B C20 3.4185 no . 3_665
H20B H20A 3.3114 no . 2_644
H20B H20A 3.0991 no . 3_665
H20B H20B 2.8594 no . 3_665
H20B H20C 3.3021 no . 3_664
H20C C20 3.3212 no . 3_664
H20C H20A 3.0489 no . 4_564
H20C H20B 3.3021 no . 3_664
H20C H20C 2.5759 no . 3_664
H23 O1 2.8687 no . 1_554
H23 C3 3.4785 no . 4_554
H23 C21 3.1993 no . 1_554
H23 C21 3.5037 no . 2_746
H23 C21 3.2224 no . 4_554
H23 C22 2.9485 no . 4_554
H23 C23 3.3521 no . 3_766
H23 C23 3.1311 no . 4_554
H23 H23 3.1282 no . 3_766
H23 H23 3.5030 no . 4_554
H23 H23 3.5030 no . 4_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
#==============================================================================
