# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1028MO136
_database_code_depnum_ccdc_archive 'CCDC 1566502'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C28 H20 O2'
_chemical_formula_moiety         'C28 H20 O2'
_chemical_formula_weight         388.46
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'P 31'
_space_group_name_Hall           'P 31'
_space_group_IT_number           144
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,1/3+Z
3 -X+Y,-X,2/3+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.3566(6)
_cell_length_b                   9.3566(6)
_cell_length_c                   19.436(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     1473.5(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    1177
_cell_measurement_theta_min      8.77
_cell_measurement_theta_max      65.30
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612.00
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_T_max  0.825

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

_diffrn_ambient_temperature      93
_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            15478
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_theta_max         68.11
_diffrn_reflns_theta_min         5.459
_diffrn_reflns_theta_full        68.11
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3499
_reflns_number_gt                2434
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# 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).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3499
_refine_ls_number_parameters     291
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0001Fo² + 1.0000σ(Fo²) + 0.5000]/(4Fo²)'
_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         0.726
_refine_diff_density_min         -0.913
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1704 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.00000

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
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O(1) O 0.1221(3) -0.1939(2) 0.39600(10) 0.0248(6) Uani 1 3 d . . .
O(2) O 0.2898(3) -0.2973(2) 0.37514(10) 0.0230(6) Uani 1 3 d . . .
C(3) C 0.3334(4) -0.0678(4) 0.61702(15) 0.0224(9) Uani 1 3 d . . .
C(4) C 0.1934(4) 0.1613(3) 0.41344(15) 0.0187(9) Uani 1 3 d . . .
C(5) C -0.0325(4) 0.1716(4) 0.46841(15) 0.0233(9) Uani 1 3 d . . .
C(6) C 0.4134(4) -0.0930(4) 0.56309(14) 0.0215(9) Uani 1 3 d . . .
C(7) C 0.6338(4) 0.4789(4) 0.43618(14) 0.0202(9) Uani 1 3 d . . .
C(8) C 0.1083(4) 0.1238(4) 0.35122(15) 0.0209(9) Uani 1 3 d . . .
C(9) C 0.6315(4) 0.6640(4) 0.52184(15) 0.0240(9) Uani 1 3 d . . .
C(10) C 0.7107(4) 0.6317(4) 0.46929(14) 0.0231(9) Uani 1 3 d . . .
C(11) C 0.4737(4) 0.3603(4) 0.45366(14) 0.0180(9) Uani 1 3 d . . .
C(12) C 0.2365(4) 0.2421(4) 0.53248(15) 0.0195(9) Uani 1 3 d . . .
C(13) C 0.1228(4) 0.1875(4) 0.47137(15) 0.0198(9) Uani 1 3 d . . .
C(14) C 0.5228(4) 0.2605(4) 0.31191(14) 0.0218(9) Uani 1 3 d . . .
C(15) C 0.2708(4) 0.0385(4) 0.60921(15) 0.0217(9) Uani 1 3 d . . .
C(16) C 0.4539(4) -0.0516(4) 0.28189(15) 0.0195(9) Uani 1 3 d . . .
C(17) C 0.4277(3) -0.0177(3) 0.49940(15) 0.0188(8) Uani 1 3 d . . .
C(18) C 0.3983(4) 0.3917(4) 0.50948(15) 0.0195(9) Uani 1 3 d . . .
C(19) C 0.4762(4) 0.5424(4) 0.54318(15) 0.0230(9) Uani 1 3 d . . .
C(20) C 0.5902(4) 0.2336(4) 0.25434(15) 0.0244(9) Uani 1 3 d . . .
C(21) C 0.4269(4) 0.1375(4) 0.35911(14) 0.0183(9) Uani 1 3 d . . .
C(22) C 0.2837(4) 0.1117(4) 0.54607(14) 0.0179(9) Uani 1 3 d . . .
C(23) C 0.2505(4) -0.1756(4) 0.37478(14) 0.0194(9) Uani 1 3 d . . .
C(24) C 0.3562(4) 0.0795(4) 0.48988(15) 0.0183(8) Uani 1 3 d . . .
C(25) C 0.3832(4) -0.0250(4) 0.34001(15) 0.0183(9) Uani 1 3 d . . .
C(26) C -0.0467(4) 0.1114(4) 0.34809(16) 0.0246(9) Uani 1 3 d . . .
C(27) C 0.3655(4) 0.1802(4) 0.42465(15) 0.0172(8) Uani 1 3 d . . .
C(28) C 0.5610(4) 0.0761(4) 0.24003(15) 0.0245(9) Uani 1 3 d . . .
C(29) C -0.1174(4) 0.1335(4) 0.40682(16) 0.0252(10) Uani 1 3 d . . .
C(30) C 0.1668(4) -0.4518(4) 0.40497(16) 0.0293(10) Uani 1 3 d . . .
H(1) H 0.3223 -0.12039 0.65892 0.0239 Uiso 1 3 calc R . .
H(2) H -0.07571 0.19252 0.50772 0.0274 Uiso 1 3 calc R . .
H(3) H 0.45571 -0.16344 0.56889 0.0260 Uiso 1 3 calc R . .
H(4) H 0.68922 0.45609 0.40207 0.0246 Uiso 1 3 calc R . .
H(5) H 0.15649 0.11162 0.31146 0.0245 Uiso 1 3 calc R . .
H(6) H 0.68231 0.7675 0.54255 0.0276 Uiso 1 3 calc R . .
H(7) H 0.81637 0.71202 0.45614 0.0261 Uiso 1 3 calc R . .
H(8) H 0.53986 0.3658 0.32033 0.0258 Uiso 1 3 calc R . .
H(9) H 0.22113 0.06018 0.64607 0.0237 Uiso 1 3 calc R . .
H(10) H 0.42556 -0.15955 0.27131 0.0242 Uiso 1 3 calc R . .
H(11) H 0.4856 -0.03146 0.46357 0.0213 Uiso 1 3 calc R . .
H(12) H 0.42449 0.56216 0.57981 0.0293 Uiso 1 3 calc R . .
H(13) H 0.65273 0.32054 0.22449 0.0259 Uiso 1 3 calc R . .
H(14) H -0.1016 0.08815 0.30611 0.0287 Uiso 1 3 calc R . .
H(15) H 0.61473 0.05745 0.20385 0.0284 Uiso 1 3 calc R . .
H(16) H -0.22345 0.11815 0.40472 0.0304 Uiso 1 3 calc R . .
H(17) H 0.1882 0.26488 0.57281 0.0243 Uiso 1 3 calc R . .
H(18) H 0.18354 -0.44731 0.45383 0.0368 Uiso 1 3 calc R . .
H(19) H 0.0583 -0.46982 0.39548 0.0368 Uiso 1 3 calc R . .
H(20) H 0.17736 -0.54084 0.386 0.0368 Uiso 1 3 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  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# 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_2
O(1) C(23) 1.198(5) yes .
O(2) C(23) 1.360(5) yes .
O(2) C(30) 1.445(3) yes .
C(3) C(6) 1.375(5) yes .
C(3) C(15) 1.392(6) yes .
C(4) C(8) 1.393(4) yes .
C(4) C(13) 1.388(5) yes .
C(4) C(27) 1.545(5) yes .
C(5) C(13) 1.386(5) yes .
C(5) C(29) 1.381(4) yes .
C(6) C(17) 1.397(4) yes .
C(7) C(10) 1.395(4) yes .
C(7) C(11) 1.389(4) yes .
C(8) C(26) 1.398(5) yes .
C(9) C(10) 1.382(5) yes .
C(9) C(19) 1.387(4) yes .
C(11) C(18) 1.403(5) yes .
C(11) C(27) 1.573(4) yes .
C(12) C(13) 1.503(4) yes .
C(12) C(18) 1.527(4) yes .
C(12) C(22) 1.514(6) yes .
C(14) C(20) 1.368(5) yes .
C(14) C(21) 1.393(4) yes .
C(15) C(22) 1.381(4) yes .
C(16) C(25) 1.393(5) yes .
C(16) C(28) 1.377(4) yes .
C(17) C(24) 1.385(6) yes .
C(18) C(19) 1.386(4) yes .
C(20) C(28) 1.386(5) yes .
C(21) C(25) 1.412(5) yes .
C(21) C(27) 1.530(5) yes .
C(22) C(24) 1.396(5) yes .
C(23) C(25) 1.495(4) yes .
C(24) C(27) 1.556(4) yes .
C(26) C(29) 1.385(5) yes .
C(3) H(1) 0.930 no .
C(5) H(2) 0.930 no .
C(6) H(3) 0.930 no .
C(7) H(4) 0.930 no .
C(8) H(5) 0.930 no .
C(9) H(6) 0.930 no .
C(10) H(7) 0.930 no .
C(12) H(17) 0.980 no .
C(14) H(8) 0.930 no .
C(15) H(9) 0.930 no .
C(16) H(10) 0.930 no .
C(17) H(11) 0.930 no .
C(19) H(12) 0.930 no .
C(20) H(13) 0.930 no .
C(26) H(14) 0.930 no .
C(28) H(15) 0.930 no .
C(29) H(16) 0.930 no .
C(30) H(18) 0.960 no .
C(30) H(19) 0.960 no .
C(30) H(20) 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_3
C(23) O(2) C(30) 115.3(3) yes . .
C(6) C(3) C(15) 119.9(3) yes . .
C(8) C(4) C(13) 119.1(3) yes . .
C(8) C(4) C(27) 125.7(3) yes . .
C(13) C(4) C(27) 115.2(3) yes . .
C(13) C(5) C(29) 120.0(3) yes . .
C(3) C(6) C(17) 120.8(4) yes . .
C(10) C(7) C(11) 120.2(3) yes . .
C(4) C(8) C(26) 119.8(3) yes . .
C(10) C(9) C(19) 119.8(3) yes . .
C(7) C(10) C(9) 120.5(3) yes . .
C(7) C(11) C(18) 118.4(3) yes . .
C(7) C(11) C(27) 128.8(3) yes . .
C(18) C(11) C(27) 112.3(2) yes . .
C(13) C(12) C(18) 106.8(2) yes . .
C(13) C(12) C(22) 107.8(3) yes . .
C(18) C(12) C(22) 103.6(3) yes . .
C(4) C(13) C(5) 120.9(3) yes . .
C(4) C(13) C(12) 112.5(3) yes . .
C(5) C(13) C(12) 126.5(3) yes . .
C(20) C(14) C(21) 123.5(3) yes . .
C(3) C(15) C(22) 119.2(3) yes . .
C(25) C(16) C(28) 121.9(3) yes . .
C(6) C(17) C(24) 119.6(3) yes . .
C(11) C(18) C(12) 114.0(3) yes . .
C(11) C(18) C(19) 121.0(3) yes . .
C(12) C(18) C(19) 124.8(3) yes . .
C(9) C(19) C(18) 119.7(3) yes . .
C(14) C(20) C(28) 119.8(3) yes . .
C(14) C(21) C(25) 115.9(3) yes . .
C(14) C(21) C(27) 120.2(3) yes . .
C(25) C(21) C(27) 123.8(2) yes . .
C(12) C(22) C(15) 124.5(3) yes . .
C(12) C(22) C(24) 114.0(3) yes . .
C(15) C(22) C(24) 121.3(4) yes . .
O(1) C(23) O(2) 123.3(3) yes . .
O(1) C(23) C(25) 126.2(4) yes . .
O(2) C(23) C(25) 110.3(3) yes . .
C(17) C(24) C(22) 118.9(3) yes . .
C(17) C(24) C(27) 127.4(3) yes . .
C(22) C(24) C(27) 113.2(3) yes . .
C(16) C(25) C(21) 119.9(2) yes . .
C(16) C(25) C(23) 116.3(3) yes . .
C(21) C(25) C(23) 123.6(3) yes . .
C(8) C(26) C(29) 120.3(3) yes . .
C(4) C(27) C(11) 104.4(3) yes . .
C(4) C(27) C(21) 111.0(2) yes . .
C(4) C(27) C(24) 107.8(2) yes . .
C(11) C(27) C(21) 117.0(2) yes . .
C(11) C(27) C(24) 99.7(2) yes . .
C(21) C(27) C(24) 115.8(3) yes . .
C(16) C(28) C(20) 118.3(3) yes . .
C(5) C(29) C(26) 119.8(4) yes . .
C(6) C(3) H(1) 120.206 no . .
C(15) C(3) H(1) 119.855 no . .
C(13) C(5) H(2) 119.090 no . .
C(29) C(5) H(2) 120.789 no . .
C(3) C(6) H(3) 119.365 no . .
C(17) C(6) H(3) 119.823 no . .
C(10) C(7) H(4) 120.192 no . .
C(11) C(7) H(4) 119.573 no . .
C(4) C(8) H(5) 120.064 no . .
C(26) C(8) H(5) 120.031 no . .
C(10) C(9) H(6) 119.786 no . .
C(19) C(9) H(6) 120.370 no . .
C(7) C(10) H(7) 119.782 no . .
C(9) C(10) H(7) 119.744 no . .
C(13) C(12) H(17) 112.397 no . .
C(18) C(12) H(17) 112.869 no . .
C(22) C(12) H(17) 112.813 no . .
C(20) C(14) H(8) 119.220 no . .
C(21) C(14) H(8) 117.268 no . .
C(3) C(15) H(9) 120.447 no . .
C(22) C(15) H(9) 120.363 no . .
C(25) C(16) H(10) 118.062 no . .
C(28) C(16) H(10) 120.024 no . .
C(6) C(17) H(11) 120.603 no . .
C(24) C(17) H(11) 119.815 no . .
C(9) C(19) H(12) 120.075 no . .
C(18) C(19) H(12) 120.198 no . .
C(14) C(20) H(13) 119.674 no . .
C(28) C(20) H(13) 120.549 no . .
C(8) C(26) H(14) 119.081 no . .
C(29) C(26) H(14) 120.615 no . .
C(16) C(28) H(15) 120.734 no . .
C(20) C(28) H(15) 120.897 no . .
C(5) C(29) H(16) 120.632 no . .
C(26) C(29) H(16) 119.519 no . .
O(2) C(30) H(18) 108.775 no . .
O(2) C(30) H(19) 109.953 no . .
O(2) C(30) H(20) 109.771 no . .
H(18) C(30) H(19) 109.444 no . .
H(18) C(30) H(20) 109.441 no . .
H(19) C(30) H(20) 109.442 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
C(30) O(2) C(23) O(1) -1.6(4) no . . . .
C(30) O(2) C(23) C(25) -177.49(19) no . . . .
C(6) C(3) C(15) C(22) 2.8(3) no . . . .
C(15) C(3) C(6) C(17) -2.3(4) no . . . .
C(8) C(4) C(13) C(5) 2.1(4) no . . . .
C(8) C(4) C(13) C(12) -174.6(2) no . . . .
C(13) C(4) C(8) C(26) -0.7(4) no . . . .
C(8) C(4) C(27) C(11) 121.9(3) no . . . .
C(8) C(4) C(27) C(21) -4.9(4) no . . . .
C(8) C(4) C(27) C(24) -132.7(3) no . . . .
C(27) C(4) C(8) C(26) -179.5(2) no . . . .
C(13) C(4) C(27) C(11) -56.9(3) no . . . .
C(13) C(4) C(27) C(21) 176.2(2) no . . . .
C(13) C(4) C(27) C(24) 48.4(3) no . . . .
C(27) C(4) C(13) C(5) -178.9(2) no . . . .
C(27) C(4) C(13) C(12) 4.4(3) no . . . .
C(13) C(5) C(29) C(26) -0.0(5) no . . . .
C(29) C(5) C(13) C(4) -1.8(4) no . . . .
C(29) C(5) C(13) C(12) 174.5(3) no . . . .
C(3) C(6) C(17) C(24) -2.0(3) no . . . .
C(10) C(7) C(11) C(18) -6.2(5) no . . . .
C(10) C(7) C(11) C(27) -178.4(3) no . . . .
C(11) C(7) C(10) C(9) 2.9(5) no . . . .
C(4) C(8) C(26) C(29) -1.1(4) no . . . .
C(10) C(9) C(19) C(18) -3.0(5) no . . . .
C(19) C(9) C(10) C(7) 1.8(5) no . . . .
C(7) C(11) C(18) C(12) -169.3(3) no . . . .
C(7) C(11) C(18) C(19) 5.0(5) no . . . .
C(7) C(11) C(27) C(4) -136.5(4) no . . . .
C(7) C(11) C(27) C(21) -13.4(5) no . . . .
C(7) C(11) C(27) C(24) 112.2(4) no . . . .
C(18) C(11) C(27) C(4) 50.9(3) no . . . .
C(18) C(11) C(27) C(21) 173.9(3) no . . . .
C(18) C(11) C(27) C(24) -60.5(4) no . . . .
C(27) C(11) C(18) C(12) 4.2(4) no . . . .
C(27) C(11) C(18) C(19) 178.4(3) no . . . .
C(13) C(12) C(18) C(11) -58.6(4) no . . . .
C(13) C(12) C(18) C(19) 127.4(3) no . . . .
C(18) C(12) C(13) C(4) 53.4(4) no . . . .
C(18) C(12) C(13) C(5) -123.1(3) no . . . .
C(13) C(12) C(22) C(15) -128.5(2) no . . . .
C(13) C(12) C(22) C(24) 56.6(3) no . . . .
C(22) C(12) C(13) C(4) -57.4(3) no . . . .
C(22) C(12) C(13) C(5) 126.1(3) no . . . .
C(18) C(12) C(22) C(15) 118.5(2) no . . . .
C(18) C(12) C(22) C(24) -56.3(3) no . . . .
C(22) C(12) C(18) C(11) 55.1(3) no . . . .
C(22) C(12) C(18) C(19) -119.0(3) no . . . .
C(20) C(14) C(21) C(25) -8.1(5) no . . . .
C(20) C(14) C(21) C(27) 176.0(3) no . . . .
C(21) C(14) C(20) C(28) 1.4(5) no . . . .
C(3) C(15) C(22) C(12) -173.6(2) no . . . .
C(3) C(15) C(22) C(24) 0.9(3) no . . . .
C(25) C(16) C(28) C(20) -4.0(5) no . . . .
C(28) C(16) C(25) C(21) -3.0(5) no . . . .
C(28) C(16) C(25) C(23) 171.2(3) no . . . .
C(6) C(17) C(24) C(22) 5.6(3) no . . . .
C(6) C(17) C(24) C(27) 176.7(2) no . . . .
C(11) C(18) C(19) C(9) -0.4(6) no . . . .
C(12) C(18) C(19) C(9) 173.2(3) no . . . .
C(14) C(20) C(28) C(16) 4.9(5) no . . . .
C(14) C(21) C(25) C(16) 8.7(5) no . . . .
C(14) C(21) C(25) C(23) -165.0(3) no . . . .
C(14) C(21) C(27) C(4) 91.8(3) no . . . .
C(14) C(21) C(27) C(11) -27.8(5) no . . . .
C(14) C(21) C(27) C(24) -144.9(3) no . . . .
C(25) C(21) C(27) C(4) -83.8(4) no . . . .
C(25) C(21) C(27) C(11) 156.6(3) no . . . .
C(25) C(21) C(27) C(24) 39.5(4) no . . . .
C(27) C(21) C(25) C(16) -175.5(3) no . . . .
C(27) C(21) C(25) C(23) 10.8(5) no . . . .
C(12) C(22) C(24) C(17) 169.96(19) no . . . .
C(12) C(22) C(24) C(27) -2.4(3) no . . . .
C(15) C(22) C(24) C(17) -5.1(3) no . . . .
C(15) C(22) C(24) C(27) -177.4(2) no . . . .
O(1) C(23) C(25) C(16) -136.4(3) no . . . .
O(1) C(23) C(25) C(21) 37.5(5) no . . . .
O(2) C(23) C(25) C(16) 39.3(3) no . . . .
O(2) C(23) C(25) C(21) -146.8(3) no . . . .
C(17) C(24) C(27) C(4) 139.6(3) no . . . .
C(17) C(24) C(27) C(11) -111.8(3) no . . . .
C(17) C(24) C(27) C(21) 14.6(3) no . . . .
C(22) C(24) C(27) C(4) -48.8(3) no . . . .
C(22) C(24) C(27) C(11) 59.8(3) no . . . .
C(22) C(24) C(27) C(21) -173.79(19) no . . . .
C(8) C(26) C(29) C(5) 1.5(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O(2) C(3) 3.552(4) no . 3_654
C(3) O(2) 3.552(4) no . 2_545
C(3) C(7) 3.542(4) no . 2_655
C(3) C(14) 3.541(4) no . 2_655
C(3) C(16) 3.517(5) no . 2_545
C(5) C(30) 3.293(4) no . 1_565
C(6) C(14) 3.573(5) no . 2_655
C(7) C(3) 3.542(4) no . 3_664
C(7) C(20) 3.597(4) no . 2_655
C(10) C(28) 3.563(5) no . 2_655
C(13) C(30) 3.440(5) no . 1_565
C(14) C(3) 3.541(4) no . 3_664
C(14) C(6) 3.573(5) no . 3_664
C(15) C(26) 3.401(4) no . 2_555
C(16) C(3) 3.517(5) no . 3_654
C(20) C(7) 3.597(4) no . 3_664
C(26) C(15) 3.401(4) no . 3_554
C(28) C(10) 3.563(5) no . 3_664
C(29) C(30) 3.436(4) no . 1_565
C(30) C(5) 3.293(4) no . 1_545
C(30) C(13) 3.440(5) no . 1_545
C(30) C(29) 3.436(4) no . 1_545
O(1) H(7) 2.7941 no . 1_445
O(1) H(9) 3.0040 no . 3_554
O(1) H(15) 3.4439 no . 2_545
O(1) H(17) 3.0758 no . 3_554
O(2) H(1) 2.7993 no . 3_654
O(2) H(3) 3.3982 no . 3_654
O(2) H(12) 2.8287 no . 3_554
C(3) H(4) 3.3992 no . 2_655
C(3) H(8) 2.6794 no . 2_655
C(3) H(10) 2.8229 no . 2_545
C(3) H(14) 3.5426 no . 2_555
C(4) H(20) 2.9143 no . 1_565
C(5) H(5) 3.5816 no . 2_555
C(5) H(18) 3.1104 no . 1_565
C(5) H(19) 3.3375 no . 1_565
C(5) H(20) 2.8945 no . 1_565
C(6) H(6) 3.3880 no . 1_545
C(6) H(8) 2.9069 no . 2_655
C(6) H(10) 2.8652 no . 2_545
C(6) H(12) 3.2956 no . 1_545
C(6) H(13) 3.4832 no . 2_655
C(7) H(1) 3.1500 no . 3_664
C(7) H(9) 3.4542 no . 3_664
C(7) H(13) 2.8711 no . 2_655
C(7) H(15) 3.2587 no . 2_655
C(8) H(6) 3.3685 no . 3_564
C(8) H(9) 3.0319 no . 3_554
C(8) H(17) 3.5304 no . 3_554
C(8) H(20) 2.9482 no . 1_565
C(9) H(3) 2.9666 no . 1_565
C(9) H(13) 3.4243 no . 2_655
C(9) H(14) 3.2233 no . 2_665
C(9) H(15) 3.5308 no . 2_655
C(10) H(1) 3.2655 no . 3_664
C(10) H(9) 3.3080 no . 3_664
C(10) H(13) 3.1748 no . 2_655
C(10) H(15) 2.9055 no . 2_655
C(11) H(13) 2.8951 no . 2_655
C(11) H(20) 3.5827 no . 1_565
C(12) H(5) 3.5734 no . 2_555
C(12) H(18) 3.5308 no . 1_565
C(13) H(18) 3.1894 no . 1_565
C(13) H(20) 2.8594 no . 1_565
C(14) H(2) 3.4188 no . 3_554
C(15) H(4) 3.3478 no . 2_655
C(15) H(7) 3.5470 no . 2_655
C(15) H(8) 3.0989 no . 2_655
C(15) H(13) 3.5583 no . 2_655
C(15) H(14) 3.0023 no . 2_555
C(16) H(1) 3.2438 no . 3_654
C(16) H(2) 3.2974 no . 3_554
C(16) H(12) 3.3285 no . 3_554
C(16) H(16) 3.5411 no . 1_655
C(16) H(17) 3.2033 no . 3_554
C(16) H(18) 3.3186 no . 3_654
C(17) H(8) 3.5319 no . 2_655
C(17) H(13) 3.1374 no . 2_655
C(17) H(16) 3.3921 no . 1_655
C(18) H(13) 3.0946 no . 2_655
C(18) H(18) 3.2412 no . 1_565
C(18) H(20) 3.4260 no . 1_565
C(19) H(3) 2.8968 no . 1_565
C(19) H(10) 3.3987 no . 2_555
C(19) H(13) 3.3622 no . 2_655
C(19) H(18) 3.2846 no . 1_565
C(20) H(2) 3.0367 no . 3_554
C(21) H(16) 3.4806 no . 1_655
C(22) H(13) 3.2218 no . 2_655
C(23) H(12) 3.2090 no . 3_554
C(23) H(17) 3.0631 no . 3_554
C(24) H(13) 3.0545 no . 2_655
C(25) H(16) 3.4631 no . 1_655
C(25) H(17) 3.1614 no . 3_554
C(26) H(6) 3.1860 no . 3_564
C(26) H(9) 2.8235 no . 3_554
C(26) H(20) 2.9499 no . 1_565
C(28) H(2) 3.0206 no . 3_554
C(28) H(7) 3.5854 no . 3_664
C(28) H(14) 3.3570 no . 1_655
C(28) H(18) 3.1876 no . 3_654
C(29) H(11) 3.4154 no . 1_455
C(29) H(19) 3.2288 no . 1_565
C(29) H(20) 2.9411 no . 1_565
C(30) H(1) 3.5739 no . 3_654
C(30) H(2) 3.5578 no . 1_545
C(30) H(12) 3.1142 no . 3_554
C(30) H(15) 3.3453 no . 2_545
H(1) O(2) 2.7993 no . 2_545
H(1) C(7) 3.1500 no . 2_655
H(1) C(10) 3.2655 no . 2_655
H(1) C(16) 3.2438 no . 2_545
H(1) C(30) 3.5739 no . 2_545
H(1) H(4) 3.2545 no . 2_655
H(1) H(7) 3.4115 no . 2_655
H(1) H(8) 2.8420 no . 2_655
H(1) H(10) 2.6131 no . 2_545
H(1) H(14) 3.5806 no . 2_555
H(1) H(20) 3.3059 no . 2_545
H(2) C(14) 3.4188 no . 2_555
H(2) C(16) 3.2974 no . 2_555
H(2) C(20) 3.0367 no . 2_555
H(2) C(28) 3.0206 no . 2_555
H(2) C(30) 3.5578 no . 1_565
H(2) H(5) 2.9419 no . 2_555
H(2) H(6) 3.5207 no . 1_445
H(2) H(13) 3.3011 no . 2_555
H(2) H(15) 3.3796 no . 2_555
H(2) H(18) 3.1880 no . 1_565
H(2) H(19) 3.5144 no . 1_565
H(2) H(20) 3.3941 no . 1_565
H(3) O(2) 3.3982 no . 2_545
H(3) C(9) 2.9666 no . 1_545
H(3) C(19) 2.8968 no . 1_545
H(3) H(6) 2.5583 no . 1_545
H(3) H(8) 3.1940 no . 2_655
H(3) H(10) 2.6791 no . 2_545
H(3) H(12) 2.4438 no . 1_545
H(3) H(20) 3.3604 no . 2_545
H(4) C(3) 3.3992 no . 3_664
H(4) C(15) 3.3478 no . 3_664
H(4) H(1) 3.2545 no . 3_664
H(4) H(9) 3.1412 no . 3_664
H(4) H(13) 3.2265 no . 2_655
H(4) H(15) 3.3416 no . 2_655
H(4) H(19) 3.1668 no . 1_665
H(5) C(5) 3.5816 no . 3_554
H(5) C(12) 3.5734 no . 3_554
H(5) H(2) 2.9419 no . 3_554
H(5) H(6) 3.0656 no . 3_564
H(5) H(9) 3.0444 no . 3_554
H(5) H(17) 2.8792 no . 3_554
H(5) H(20) 3.4751 no . 1_565
H(6) C(6) 3.3880 no . 1_565
H(6) C(8) 3.3685 no . 2_665
H(6) C(26) 3.1860 no . 2_665
H(6) H(2) 3.5207 no . 1_665
H(6) H(3) 2.5583 no . 1_565
H(6) H(5) 3.0656 no . 2_665
H(6) H(11) 3.5699 no . 1_565
H(6) H(14) 2.7313 no . 2_665
H(7) O(1) 2.7941 no . 1_665
H(7) C(15) 3.5470 no . 3_664
H(7) C(28) 3.5854 no . 2_655
H(7) H(1) 3.4115 no . 3_664
H(7) H(9) 2.8410 no . 3_664
H(7) H(15) 2.7714 no . 2_655
H(8) C(3) 2.6794 no . 3_664
H(8) C(6) 2.9069 no . 3_664
H(8) C(15) 3.0989 no . 3_664
H(8) C(17) 3.5319 no . 3_664
H(8) H(1) 2.8420 no . 3_664
H(8) H(3) 3.1940 no . 3_664
H(8) H(9) 3.4607 no . 3_664
H(9) O(1) 3.0040 no . 2_555
H(9) C(7) 3.4542 no . 2_655
H(9) C(8) 3.0319 no . 2_555
H(9) C(10) 3.3080 no . 2_655
H(9) C(26) 2.8235 no . 2_555
H(9) H(4) 3.1412 no . 2_655
H(9) H(5) 3.0444 no . 2_555
H(9) H(7) 2.8410 no . 2_655
H(9) H(8) 3.4607 no . 2_655
H(9) H(14) 2.6631 no . 2_555
H(10) C(3) 2.8229 no . 3_654
H(10) C(6) 2.8652 no . 3_654
H(10) C(19) 3.3987 no . 3_554
H(10) H(1) 2.6131 no . 3_654
H(10) H(3) 2.6791 no . 3_654
H(10) H(12) 2.6375 no . 3_554
H(10) H(17) 3.1993 no . 3_554
H(10) H(18) 2.9668 no . 3_654
H(11) C(29) 3.4154 no . 1_655
H(11) H(6) 3.5699 no . 1_545
H(11) H(13) 3.4715 no . 2_655
H(11) H(16) 2.6207 no . 1_655
H(12) O(2) 2.8287 no . 2_555
H(12) C(6) 3.2956 no . 1_565
H(12) C(16) 3.3285 no . 2_555
H(12) C(23) 3.2090 no . 2_555
H(12) C(30) 3.1142 no . 2_555
H(12) H(3) 2.4438 no . 1_565
H(12) H(10) 2.6375 no . 2_555
H(12) H(18) 3.2994 no . 1_565
H(12) H(19) 2.9670 no . 2_555
H(12) H(20) 3.0134 no . 2_555
H(13) C(6) 3.4832 no . 3_664
H(13) C(7) 2.8711 no . 3_664
H(13) C(9) 3.4243 no . 3_664
H(13) C(10) 3.1748 no . 3_664
H(13) C(11) 2.8951 no . 3_664
H(13) C(15) 3.5583 no . 3_664
H(13) C(17) 3.1374 no . 3_664
H(13) C(18) 3.0946 no . 3_664
H(13) C(19) 3.3622 no . 3_664
H(13) C(22) 3.2218 no . 3_664
H(13) C(24) 3.0545 no . 3_664
H(13) H(2) 3.3011 no . 3_554
H(13) H(4) 3.2265 no . 3_664
H(13) H(11) 3.4715 no . 3_664
H(14) C(3) 3.5426 no . 3_554
H(14) C(9) 3.2233 no . 3_564
H(14) C(15) 3.0023 no . 3_554
H(14) C(28) 3.3570 no . 1_455
H(14) H(1) 3.5806 no . 3_554
H(14) H(6) 2.7313 no . 3_564
H(14) H(9) 2.6631 no . 3_554
H(14) H(15) 3.2117 no . 1_455
H(14) H(20) 3.4948 no . 1_565
H(15) O(1) 3.4439 no . 3_654
H(15) C(7) 3.2587 no . 3_664
H(15) C(9) 3.5308 no . 3_664
H(15) C(10) 2.9055 no . 3_664
H(15) C(30) 3.3453 no . 3_654
H(15) H(2) 3.3796 no . 3_554
H(15) H(4) 3.3416 no . 3_664
H(15) H(7) 2.7714 no . 3_664
H(15) H(14) 3.2117 no . 1_655
H(15) H(18) 2.7942 no . 3_654
H(15) H(19) 3.0161 no . 3_654
H(16) C(16) 3.5411 no . 1_455
H(16) C(17) 3.3921 no . 1_455
H(16) C(21) 3.4806 no . 1_455
H(16) C(25) 3.4631 no . 1_455
H(16) H(11) 2.6207 no . 1_455
H(16) H(19) 3.4178 no . 1_565
H(16) H(20) 3.5230 no . 1_565
H(17) O(1) 3.0758 no . 2_555
H(17) C(8) 3.5304 no . 2_555
H(17) C(16) 3.2033 no . 2_555
H(17) C(23) 3.0631 no . 2_555
H(17) C(25) 3.1614 no . 2_555
H(17) H(5) 2.8792 no . 2_555
H(17) H(10) 3.1993 no . 2_555
H(17) H(18) 3.5663 no . 1_565
H(18) C(5) 3.1104 no . 1_545
H(18) C(12) 3.5308 no . 1_545
H(18) C(13) 3.1894 no . 1_545
H(18) C(16) 3.3186 no . 2_545
H(18) C(18) 3.2412 no . 1_545
H(18) C(19) 3.2846 no . 1_545
H(18) C(28) 3.1876 no . 2_545
H(18) H(2) 3.1880 no . 1_545
H(18) H(10) 2.9668 no . 2_545
H(18) H(12) 3.2994 no . 1_545
H(18) H(15) 2.7942 no . 2_545
H(18) H(17) 3.5663 no . 1_545
H(19) C(5) 3.3375 no . 1_545
H(19) C(29) 3.2288 no . 1_545
H(19) H(2) 3.5144 no . 1_545
H(19) H(4) 3.1668 no . 1_445
H(19) H(12) 2.9670 no . 3_554
H(19) H(15) 3.0161 no . 2_545
H(19) H(16) 3.4178 no . 1_545
H(20) C(4) 2.9143 no . 1_545
H(20) C(5) 2.8945 no . 1_545
H(20) C(8) 2.9482 no . 1_545
H(20) C(11) 3.5827 no . 1_545
H(20) C(13) 2.8594 no . 1_545
H(20) C(18) 3.4260 no . 1_545
H(20) C(26) 2.9499 no . 1_545
H(20) C(29) 2.9411 no . 1_545
H(20) H(1) 3.3059 no . 3_654
H(20) H(2) 3.3941 no . 1_545
H(20) H(3) 3.3604 no . 3_654
H(20) H(5) 3.4751 no . 1_545
H(20) H(12) 3.0134 no . 3_554
H(20) H(14) 3.4948 no . 1_545
H(20) H(16) 3.5230 no . 1_545

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

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

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