# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_T14phtha
_database_code_depnum_ccdc_archive 'CCDC 1060476'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C34 H20 O8'
_chemical_formula_moiety         'C34 H20 O8'
_chemical_formula_weight         556.53
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.8740(1)
_cell_length_b                   13.6348(1)
_cell_length_c                   19.5627(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.5660(5)
_cell_angle_gamma                90.0000
_cell_volume                     2632.74(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14389
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      153
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_measurement_device_type  CCD
_diffrn_reflns_number            4289
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_theta_max         28.067
_diffrn_reflns_theta_min         2.050
_diffrn_reflns_theta_full        28.685
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.900
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_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             4289
_reflns_number_gt                4206
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1341
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4289
_refine_ls_number_parameters     383
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0849P)²+1.3074P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.35
_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 0.0000 0.0000
;
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 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.06048(14) 0.39098(10) 0.32818(7) 0.0405(4) Uani 1 4 d . . .
O2 O 0.09111(12) 0.50625(9) 0.35802(6) 0.0292(3) Uani 1 4 d . . .
O3 O 0.07862(12) 0.61326(9) 0.23299(7) 0.0371(3) Uani 1 4 d . . .
O4 O 0.30155(12) 0.63385(8) 0.25230(6) 0.0294(3) Uani 1 4 d . . .
O5 O 0.79491(14) -0.40194(8) -0.00082(7) 0.0351(3) Uani 1 4 d . . .
O6 O 0.90385(12) -0.26726(9) -0.03471(7) 0.0333(3) Uani 1 4 d . . .
O7 O 0.57022(12) -0.44640(9) 0.12016(7) 0.0349(3) Uani 1 4 d . . .
O8 O 0.78738(12) -0.40947(8) 0.14427(6) 0.0267(3) Uani 1 4 d . . .
C1 C 0.33945(17) 0.09245(12) 0.18814(9) 0.0259(4) Uani 1 4 d . . .
C2 C 0.29404(16) 0.17229(12) 0.20097(8) 0.0242(4) Uani 1 4 d . . .
C3 C 0.26425(16) 0.27324(11) 0.21110(8) 0.0219(3) Uani 1 4 d . . .
C4 C 0.16589(16) 0.30412(11) 0.25623(8) 0.0217(3) Uani 1 4 d . . .
C5 C 0.14556(15) 0.40315(11) 0.26785(8) 0.0206(3) Uani 1 4 d . . .
C6 C 0.22289(15) 0.47334(11) 0.23345(8) 0.0210(3) Uani 1 4 d . . .
C7 C 0.32022(16) 0.44316(11) 0.18812(8) 0.0225(3) Uani 1 4 d . . .
C8 C 0.34188(15) 0.34337(12) 0.17555(8) 0.0217(3) Uani 1 4 d . . .
C9 C 0.43856(16) 0.31420(11) 0.12682(8) 0.0224(3) Uani 1 4 d . . .
C10 C 0.51956(15) 0.29318(11) 0.08378(8) 0.0207(3) Uani 1 4 d . . .
C11 C 0.61732(15) 0.28692(11) 0.03112(8) 0.0193(3) Uani 1 4 d . . .
C12 C 0.65631(16) 0.37558(11) 0.00088(8) 0.0232(3) Uani 1 4 d . . .
C13 C 0.75040(17) 0.37711(12) -0.05014(8) 0.0261(4) Uani 1 4 d . . .
C14 C 0.80601(17) 0.29044(12) -0.07335(8) 0.0266(4) Uani 1 4 d . . .
C15 C 0.76742(16) 0.20211(12) -0.04476(8) 0.0239(4) Uani 1 4 d . . .
C16 C 0.67439(15) 0.19838(11) 0.00799(8) 0.0202(3) Uani 1 4 d . . .
C17 C 0.64536(15) 0.10304(11) 0.03459(8) 0.0216(3) Uani 1 4 d . . .
C18 C 0.63785(15) 0.01773(11) 0.04914(8) 0.0228(3) Uani 1 4 d . . .
C19 C 0.63868(16) -0.08495(11) 0.06475(8) 0.0216(3) Uani 1 4 d . . .
C20 C 0.72300(16) -0.14792(11) 0.02860(8) 0.0229(3) Uani 1 4 d . . .
C21 C 0.73037(15) -0.24699(11) 0.04393(8) 0.0214(3) Uani 1 4 d . . .
C22 C 0.65250(15) -0.28536(11) 0.09655(8) 0.0204(3) Uani 1 4 d . . .
C23 C 0.56396(16) -0.22499(11) 0.13054(8) 0.0214(3) Uani 1 4 d . . .
C24 C 0.55600(16) -0.12509(11) 0.11540(8) 0.0214(3) Uani 1 4 d . . .
C25 C 0.46663(16) -0.06021(11) 0.14918(8) 0.0242(4) Uani 1 4 d . . .
C26 C 0.40127(17) 0.00756(12) 0.16929(9) 0.0260(4) Uani 1 4 d . . .
C27 C 0.04518(16) 0.43169(11) 0.32029(8) 0.0219(3) Uani 1 4 d . . .
C28 C -0.00044(19) 0.54569(14) 0.40641(10) 0.0349(4) Uani 1 4 d . . .
C29 C 0.19098(16) 0.58029(12) 0.23997(8) 0.0234(4) Uani 1 4 d . . .
C30 C 0.2768(2) 0.73783(12) 0.26168(10) 0.0349(4) Uani 1 4 d . . .
C31 C 0.81190(16) -0.31480(12) 0.00157(8) 0.0234(3) Uani 1 4 d . . .
C32 C 0.98568(19) -0.32867(14) -0.07717(10) 0.0357(4) Uani 1 4 d . . .
C33 C 0.66270(16) -0.38953(11) 0.11987(8) 0.0210(3) Uani 1 4 d . . .
C34 C 0.8082(2) -0.50975(12) 0.16700(9) 0.0333(4) Uani 1 4 d . . .
H4 H 0.11262 0.25698 0.27909 0.0261 Uiso 1 4 calc R . .
H7 H 0.3728 0.49079 0.16534 0.0270 Uiso 1 4 calc R . .
H12 H 0.61745 0.43539 0.0157 0.0278 Uiso 1 4 calc R . .
H13 H 0.77703 0.43788 -0.06937 0.0313 Uiso 1 4 calc R . .
H14 H 0.8702 0.29154 -0.10865 0.0319 Uiso 1 4 calc R . .
H15 H 0.80487 0.14277 -0.0613 0.0287 Uiso 1 4 calc R . .
H20 H 0.77602 -0.12224 -0.00704 0.0275 Uiso 1 4 calc R . .
H23 H 0.50798 -0.25185 0.16455 0.0257 Uiso 1 4 calc R . .
H28A H -0.03263 0.4929 0.43584 0.0419 Uiso 1 4 calc R . .
H28B H -0.07779 0.57585 0.38201 0.0419 Uiso 1 4 calc R . .
H28C H 0.04643 0.59532 0.43452 0.0419 Uiso 1 4 calc R . .
H30A H 0.21269 0.74709 0.29851 0.0419 Uiso 1 4 calc R . .
H30B H 0.23869 0.76567 0.21916 0.0419 Uiso 1 4 calc R . .
H30C H 0.36225 0.77093 0.27371 0.0419 Uiso 1 4 calc R . .
H32A H 0.92813 -0.35926 -0.11278 0.0428 Uiso 1 4 calc R . .
H32B H 1.02919 -0.3798 -0.04904 0.0428 Uiso 1 4 calc R . .
H32C H 1.05531 -0.2887 -0.09854 0.0428 Uiso 1 4 calc R . .
H34A H 0.90274 -0.51835 0.18246 0.0399 Uiso 1 4 calc R . .
H34B H 0.78783 -0.55476 0.12905 0.0399 Uiso 1 4 calc R . .
H34C H 0.74825 -0.52389 0.20486 0.0399 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       Denzo
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXD2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C27 1.195(2) yes . .
O2 C27 1.3288(19) yes . .
O2 C28 1.432(2) yes . .
O3 C29 1.201(2) yes . .
O4 C29 1.330(2) yes . .
O4 C30 1.451(2) yes . .
O5 C31 1.201(2) yes . .
O6 C31 1.335(2) yes . .
O6 C32 1.442(2) yes . .
O7 C33 1.198(2) yes . .
O8 C33 1.336(2) yes . .
O8 C34 1.451(2) yes . .
C1 C2 1.206(2) yes . .
C1 C26 1.364(2) yes . .
C2 C3 1.423(2) yes . .
C3 C4 1.395(2) yes . .
C3 C8 1.419(2) yes . .
C4 C5 1.385(2) yes . .
C5 C6 1.407(2) yes . .
C5 C27 1.497(2) yes . .
C6 C7 1.388(2) yes . .
C6 C29 1.498(2) yes . .
C7 C8 1.400(2) yes . .
C8 C9 1.424(2) yes . .
C9 C10 1.211(2) yes . .
C10 C11 1.433(2) yes . .
C11 C12 1.404(2) yes . .
C11 C16 1.412(2) yes . .
C12 C13 1.382(2) yes . .
C13 C14 1.385(2) yes . .
C14 C15 1.386(2) yes . .
C15 C16 1.401(2) yes . .
C16 C17 1.432(2) yes . .
C17 C18 1.200(2) yes . .
C18 C19 1.433(2) yes . .
C19 C20 1.401(2) yes . .
C19 C24 1.411(2) yes . .
C20 C21 1.385(2) yes . .
C21 C22 1.403(2) yes . .
C21 C31 1.492(2) yes . .
C22 C23 1.384(2) yes . .
C22 C33 1.494(2) yes . .
C23 C24 1.396(2) yes . .
C24 C25 1.425(2) yes . .
C25 C26 1.200(2) yes . .
C4 H4 0.950 no . .
C7 H7 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C20 H20 0.950 no . .
C23 H23 0.950 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C27 O2 C28 116.27(13) yes . . .
C29 O4 C30 114.77(13) yes . . .
C31 O6 C32 115.08(13) yes . . .
C33 O8 C34 115.02(13) yes . . .
C2 C1 C26 173.52(19) yes . . .
C1 C2 C3 168.99(17) yes . . .
C2 C3 C4 122.02(14) yes . . .
C2 C3 C8 117.85(14) yes . . .
C4 C3 C8 120.09(14) yes . . .
C3 C4 C5 120.31(14) yes . . .
C4 C5 C6 120.11(14) yes . . .
C4 C5 C27 117.87(14) yes . . .
C6 C5 C27 121.93(13) yes . . .
C5 C6 C7 119.88(14) yes . . .
C5 C6 C29 120.21(14) yes . . .
C7 C6 C29 119.60(14) yes . . .
C6 C7 C8 120.81(14) yes . . .
C3 C8 C7 118.78(14) yes . . .
C3 C8 C9 121.38(14) yes . . .
C7 C8 C9 119.83(14) yes . . .
C8 C9 C10 177.10(16) yes . . .
C9 C10 C11 169.72(16) yes . . .
C10 C11 C12 116.70(14) yes . . .
C10 C11 C16 124.31(14) yes . . .
C12 C11 C16 118.99(14) yes . . .
C11 C12 C13 120.97(14) yes . . .
C12 C13 C14 120.28(15) yes . . .
C13 C14 C15 119.57(15) yes . . .
C14 C15 C16 121.46(15) yes . . .
C11 C16 C15 118.71(14) yes . . .
C11 C16 C17 125.03(14) yes . . .
C15 C16 C17 116.25(14) yes . . .
C16 C17 C18 168.55(16) yes . . .
C17 C18 C19 175.83(16) yes . . .
C18 C19 C20 119.42(14) yes . . .
C18 C19 C24 121.90(14) yes . . .
C20 C19 C24 118.68(14) yes . . .
C19 C20 C21 121.12(14) yes . . .
C20 C21 C22 119.73(14) yes . . .
C20 C21 C31 120.66(14) yes . . .
C22 C21 C31 119.43(13) yes . . .
C21 C22 C23 119.79(14) yes . . .
C21 C22 C33 123.01(14) yes . . .
C23 C22 C33 117.18(14) yes . . .
C22 C23 C24 120.74(15) yes . . .
C19 C24 C23 119.81(14) yes . . .
C19 C24 C25 117.54(14) yes . . .
C23 C24 C25 122.65(14) yes . . .
C24 C25 C26 167.42(17) yes . . .
C1 C26 C25 172.33(18) yes . . .
O1 C27 O2 124.70(15) yes . . .
O1 C27 C5 124.34(15) yes . . .
O2 C27 C5 110.93(13) yes . . .
O3 C29 O4 124.48(15) yes . . .
O3 C29 C6 123.39(15) yes . . .
O4 C29 C6 112.11(13) yes . . .
O5 C31 O6 123.77(15) yes . . .
O5 C31 C21 123.91(15) yes . . .
O6 C31 C21 112.30(14) yes . . .
O7 C33 O8 124.16(14) yes . . .
O7 C33 C22 124.86(14) yes . . .
O8 C33 C22 110.87(13) yes . . .
C3 C4 H4 119.840 no . . .
C5 C4 H4 119.853 no . . .
C6 C7 H7 119.598 no . . .
C8 C7 H7 119.595 no . . .
C11 C12 H12 119.523 no . . .
C13 C12 H12 119.505 no . . .
C12 C13 H13 119.858 no . . .
C14 C13 H13 119.861 no . . .
C13 C14 H14 120.211 no . . .
C15 C14 H14 120.221 no . . .
C14 C15 H15 119.264 no . . .
C16 C15 H15 119.278 no . . .
C19 C20 H20 119.443 no . . .
C21 C20 H20 119.440 no . . .
C22 C23 H23 119.633 no . . .
C24 C23 H23 119.630 no . . .
O2 C28 H28A 109.473 no . . .
O2 C28 H28B 109.473 no . . .
O2 C28 H28C 109.473 no . . .
H28A C28 H28B 109.473 no . . .
H28A C28 H28C 109.464 no . . .
H28B C28 H28C 109.472 no . . .
O4 C30 H30A 109.465 no . . .
O4 C30 H30B 109.462 no . . .
O4 C30 H30C 109.474 no . . .
H30A C30 H30B 109.477 no . . .
H30A C30 H30C 109.468 no . . .
H30B C30 H30C 109.482 no . . .
O6 C32 H32A 109.471 no . . .
O6 C32 H32B 109.478 no . . .
O6 C32 H32C 109.477 no . . .
H32A C32 H32B 109.460 no . . .
H32A C32 H32C 109.474 no . . .
H32B C32 H32C 109.467 no . . .
O8 C34 H34A 109.473 no . . .
O8 C34 H34B 109.482 no . . .
O8 C34 H34C 109.472 no . . .
H34A C34 H34B 109.465 no . . .
H34A C34 H34C 109.466 no . . .
H34B C34 H34C 109.469 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
C28 O2 C27 O1 -6.8(2) no . . . .
C28 O2 C27 C5 175.05(12) no . . . .
C30 O4 C29 O3 4.0(2) no . . . .
C30 O4 C29 C6 -177.82(12) no . . . .
C32 O6 C31 O5 -1.2(2) no . . . .
C32 O6 C31 C21 -179.65(12) no . . . .
C34 O8 C33 O7 4.8(2) no . . . .
C34 O8 C33 C22 -178.81(11) no . . . .
C2 C3 C4 C5 176.03(13) no . . . .
C2 C3 C8 C7 -175.94(12) no . . . .
C2 C3 C8 C9 5.3(2) no . . . .
C4 C3 C8 C7 1.7(2) no . . . .
C4 C3 C8 C9 -177.06(13) no . . . .
C8 C3 C4 C5 -1.5(2) no . . . .
C3 C4 C5 C6 0.9(2) no . . . .
C3 C4 C5 C27 -175.98(12) no . . . .
C4 C5 C6 C7 -0.4(2) no . . . .
C4 C5 C6 C29 173.29(12) no . . . .
C4 C5 C27 O1 -39.4(2) no . . . .
C4 C5 C27 O2 138.81(13) no . . . .
C6 C5 C27 O1 143.88(15) no . . . .
C6 C5 C27 O2 -37.95(19) no . . . .
C27 C5 C6 C7 176.31(12) no . . . .
C27 C5 C6 C29 -10.0(2) no . . . .
C5 C6 C7 C8 0.6(2) no . . . .
C5 C6 C29 O3 -48.3(2) no . . . .
C5 C6 C29 O4 133.47(14) no . . . .
C7 C6 C29 O3 125.35(16) no . . . .
C7 C6 C29 O4 -52.84(19) no . . . .
C29 C6 C7 C8 -173.11(12) no . . . .
C6 C7 C8 C3 -1.3(2) no . . . .
C6 C7 C8 C9 177.53(13) no . . . .
C10 C11 C12 C13 179.73(12) no . . . .
C10 C11 C16 C15 178.92(12) no . . . .
C10 C11 C16 C17 -1.4(2) no . . . .
C12 C11 C16 C15 -0.4(2) no . . . .
C12 C11 C16 C17 179.21(13) no . . . .
C16 C11 C12 C13 -0.9(2) no . . . .
C11 C12 C13 C14 1.3(2) no . . . .
C12 C13 C14 C15 -0.4(2) no . . . .
C13 C14 C15 C16 -0.9(2) no . . . .
C14 C15 C16 C11 1.3(2) no . . . .
C14 C15 C16 C17 -178.36(13) no . . . .
C18 C19 C20 C21 177.59(12) no . . . .
C18 C19 C24 C23 -177.66(13) no . . . .
C18 C19 C24 C25 2.4(2) no . . . .
C20 C19 C24 C23 2.8(2) no . . . .
C20 C19 C24 C25 -177.15(12) no . . . .
C24 C19 C20 C21 -2.9(2) no . . . .
C19 C20 C21 C22 -0.1(2) no . . . .
C19 C20 C21 C31 175.10(12) no . . . .
C20 C21 C22 C23 3.1(2) no . . . .
C20 C21 C22 C33 -175.08(12) no . . . .
C20 C21 C31 O5 -158.81(14) no . . . .
C20 C21 C31 O6 19.7(2) no . . . .
C22 C21 C31 O5 16.4(2) no . . . .
C22 C21 C31 O6 -165.13(12) no . . . .
C31 C21 C22 C23 -172.11(12) no . . . .
C31 C21 C22 C33 9.7(2) no . . . .
C21 C22 C23 C24 -3.2(2) no . . . .
C21 C22 C33 O7 -122.19(17) no . . . .
C21 C22 C33 O8 61.48(19) no . . . .
C23 C22 C33 O7 59.5(2) no . . . .
C23 C22 C33 O8 -116.78(14) no . . . .
C33 C22 C23 C24 175.13(12) no . . . .
C22 C23 C24 C19 0.2(2) no . . . .
C22 C23 C24 C25 -179.85(13) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C4 2.924(2) no . .
O1 C6 3.579(2) no . .
O1 C28 2.663(2) no . .
O2 O3 2.8478(18) no . .
O2 O4 3.4434(17) no . .
O2 C4 3.491(2) no . .
O2 C6 2.830(2) no . .
O2 C29 2.729(2) no . .
O3 C5 3.0140(19) no . .
O3 C7 3.458(2) no . .
O3 C27 3.031(2) no . .
O3 C30 2.640(2) no . .
O4 C5 3.5192(19) no . .
O4 C7 2.8954(19) no . .
O5 O7 3.3433(19) no . .
O5 O8 2.8432(18) no . .
O5 C20 3.5852(19) no . .
O5 C22 2.877(2) no . .
O5 C32 2.633(2) no . .
O5 C33 2.734(2) no . .
O5 C34 3.596(2) no . .
O6 C20 2.737(2) no . .
O7 C21 3.499(2) no . .
O7 C23 3.0264(19) no . .
O7 C34 2.644(2) no . .
O8 C21 3.0029(19) no . .
O8 C23 3.3516(19) no . .
O8 C31 3.091(2) no . .
C1 C8 3.430(2) no . .
C1 C9 3.406(2) no . .
C2 C9 2.828(2) no . .
C3 C6 2.795(2) no . .
C4 C7 2.793(2) no . .
C5 C8 2.806(2) no . .
C7 C10 3.527(2) no . .
C9 C12 3.418(2) no . .
C10 C17 3.042(2) no . .
C11 C14 2.803(2) no . .
C12 C15 2.766(2) no . .
C13 C16 2.800(2) no . .
C15 C18 3.385(2) no . .
C17 C20 3.509(2) no . .
C18 C25 2.828(2) no . .
C18 C26 3.362(2) no . .
C19 C22 2.805(2) no . .
C19 C26 3.396(2) no . .
C20 C23 2.778(2) no . .
C21 C24 2.795(2) no . .
C27 C29 2.961(2) no . .
C31 C33 2.958(2) no . .
O1 C14 3.421(2) no . 4_455
O1 C15 3.303(2) no . 4_455
O1 C30 3.436(2) no . 2_545
O2 C17 3.5535(19) no . 2_655
O2 C18 3.1968(19) no . 2_655
O2 C19 3.2752(19) no . 2_655
O2 C20 3.5334(19) no . 2_655
O3 O8 3.3325(17) no . 1_465
O3 C4 3.560(2) no . 2_555
O3 C34 3.379(2) no . 1_465
O5 C9 3.537(2) no . 3_655
O5 C12 3.3284(19) no . 1_545
O5 C13 3.190(2) no . 1_545
O6 C14 3.528(2) no . 3_755
O6 C28 3.377(2) no . 4_654
O7 C7 3.211(2) no . 1_545
O7 C9 3.5173(19) no . 1_545
O7 C12 3.488(2) no . 1_545
O7 C12 3.355(2) no . 3_655
O7 C13 3.543(2) no . 3_655
O8 O3 3.3325(17) no . 1_645
O8 C1 3.541(2) no . 2_645
O8 C2 3.345(2) no . 2_645
O8 C4 3.5262(19) no . 2_645
C1 O8 3.541(2) no . 2_655
C1 C34 3.511(3) no . 2_655
C2 O8 3.345(2) no . 2_655
C3 C23 3.491(2) no . 2_655
C4 O3 3.560(2) no . 2_545
C4 O8 3.5262(19) no . 2_655
C4 C22 3.566(2) no . 2_655
C4 C23 3.443(2) no . 2_655
C7 O7 3.211(2) no . 1_565
C9 O5 3.537(2) no . 3_655
C9 O7 3.5173(19) no . 1_565
C9 C31 3.476(2) no . 3_655
C10 C21 3.520(2) no . 3_655
C12 O5 3.3284(19) no . 1_565
C12 O7 3.488(2) no . 1_565
C12 O7 3.355(2) no . 3_655
C13 O5 3.190(2) no . 1_565
C13 O7 3.543(2) no . 3_655
C14 O1 3.421(2) no . 4_654
C14 O6 3.528(2) no . 3_755
C14 C32 3.584(2) no . 3_755
C15 O1 3.303(2) no . 4_654
C16 C23 3.559(2) no . 3_655
C16 C24 3.421(2) no . 3_655
C17 O2 3.5535(19) no . 2_645
C17 C19 3.377(2) no . 3_655
C17 C24 3.512(2) no . 3_655
C18 O2 3.1968(19) no . 2_645
C18 C18 3.325(2) no . 3_655
C18 C19 3.595(2) no . 3_655
C19 O2 3.2752(19) no . 2_645
C19 C17 3.377(2) no . 3_655
C19 C18 3.595(2) no . 3_655
C20 O2 3.5334(19) no . 2_645
C21 C10 3.520(2) no . 3_655
C22 C4 3.566(2) no . 2_645
C23 C3 3.491(2) no . 2_645
C23 C4 3.443(2) no . 2_645
C23 C16 3.559(2) no . 3_655
C24 C16 3.421(2) no . 3_655
C24 C17 3.512(2) no . 3_655
C28 O6 3.377(2) no . 4_455
C30 O1 3.436(2) no . 2_555
C31 C9 3.476(2) no . 3_655
C32 C14 3.584(2) no . 3_755
C32 C34 3.504(3) no . 3_745
C34 O3 3.379(2) no . 1_645
C34 C1 3.511(3) no . 2_645
C34 C32 3.504(3) no . 3_745
O1 H4 2.6966 no . .
O1 H28A 2.5320 no . .
O1 H28B 2.7389 no . .
O3 H28B 3.3749 no . .
O3 H30A 2.5753 no . .
O3 H30B 2.6293 no . .
O4 H7 2.6943 no . .
O5 H32A 2.6502 no . .
O5 H32B 2.5400 no . .
O5 H32C 3.5942 no . .
O5 H34B 3.2880 no . .
O6 H20 2.4152 no . .
O7 H23 2.8631 no . .
O7 H34B 2.6095 no . .
O7 H34C 2.6063 no . .
O8 H23 3.5280 no . .
C2 H4 2.6509 no . .
C3 H7 3.2865 no . .
C5 H7 3.2756 no . .
C6 H4 3.2770 no . .
C8 H4 3.2962 no . .
C9 H7 2.6103 no . .
C9 H12 3.2842 no . .
C10 H7 3.4687 no . .
C10 H12 2.5570 no . .
C11 H13 3.2799 no . .
C11 H15 3.2778 no . .
C12 H14 3.2576 no . .
C13 H15 3.2485 no . .
C14 H12 3.2534 no . .
C15 H13 3.2523 no . .
C16 H12 3.2843 no . .
C16 H14 3.2862 no . .
C17 H15 2.5406 no . .
C17 H20 3.4380 no . .
C18 H15 3.2387 no . .
C18 H20 2.6064 no . .
C19 H23 3.2853 no . .
C21 H23 3.2676 no . .
C22 H20 3.2674 no . .
C24 H20 3.2776 no . .
C25 H23 2.6605 no . .
C27 H4 2.6071 no . .
C27 H28A 2.5478 no . .
C27 H28B 2.6222 no . .
C27 H28C 3.1575 no . .
C29 H7 2.6433 no . .
C29 H30A 2.5527 no . .
C29 H30B 2.6052 no . .
C29 H30C 3.1609 no . .
C31 H20 2.6540 no . .
C31 H32A 2.6132 no . .
C31 H32B 2.5466 no . .
C31 H32C 3.1616 no . .
C33 H23 2.5874 no . .
C33 H34A 3.1691 no . .
C33 H34B 2.5733 no . .
C33 H34C 2.5995 no . .
H12 H13 2.3231 no . .
H13 H14 2.3360 no . .
H14 H15 2.3284 no . .
O1 H14 2.8697 no . 4_455
O1 H15 2.6098 no . 4_455
O1 H30A 3.4708 no . 2_545
O1 H30B 2.6046 no . 2_545
O1 H34A 3.1193 no . 1_465
O1 H34C 3.2381 no . 1_465
O3 H4 2.7271 no . 2_555
O3 H14 2.8150 no . 3_665
O3 H34A 2.6682 no . 1_465
O4 H14 3.3982 no . 3_665
O4 H23 3.1179 no . 1_565
O5 H12 2.8505 no . 1_545
O5 H13 2.5664 no . 1_545
O5 H32B 3.5681 no . 3_745
O6 H14 3.5511 no . 3_755
O6 H28B 3.0846 no . 4_654
O6 H28C 2.8083 no . 4_654
O7 H7 2.3256 no . 1_545
O7 H12 2.6539 no . 1_545
O7 H12 3.2017 no . 3_655
O7 H13 3.5455 no . 3_655
O8 H4 2.8797 no . 2_645
C1 H28B 2.9010 no . 2_545
C1 H34C 2.7833 no . 2_655
C2 H23 3.3958 no . 2_655
C2 H28B 2.9553 no . 2_545
C2 H34C 3.2810 no . 2_655
C3 H23 3.2854 no . 2_655
C3 H32A 2.9127 no . 3_655
C4 H32A 3.0265 no . 3_655
C5 H32A 3.1575 no . 3_655
C5 H34A 3.0766 no . 1_465
C6 H13 3.4305 no . 3_665
C6 H32A 3.1659 no . 3_655
C6 H34A 3.2907 no . 1_465
C7 H13 2.9711 no . 3_665
C7 H32A 3.0490 no . 3_655
C8 H30C 3.2151 no . 2_645
C8 H32A 2.9127 no . 3_655
C9 H30C 2.7917 no . 2_645
C10 H30A 3.5149 no . 2_645
C10 H30C 3.0081 no . 2_645
C10 H34B 3.4600 no . 1_565
C11 H32C 3.4577 no . 3_755
C11 H34B 3.3149 no . 1_565
C12 H32B 3.2209 no . 3_755
C12 H32C 3.5866 no . 3_755
C12 H34B 2.9491 no . 1_565
C13 H7 3.1069 no . 3_665
C13 H32B 2.8760 no . 3_755
C14 H23 3.5735 no . 3_655
C14 H30B 2.9745 no . 3_665
C14 H32B 3.1068 no . 3_755
C14 H32C 3.5960 no . 3_755
C15 H28A 3.3396 no . 4_654
C15 H28C 3.1516 no . 2_645
C15 H30B 3.4388 no . 3_665
C15 H32C 3.4710 no . 3_755
C16 H28C 3.2663 no . 2_645
C16 H32C 3.3940 no . 3_755
C17 H28C 3.0882 no . 2_645
C18 H28C 3.2993 no . 2_645
C22 H4 3.3648 no . 2_645
C23 H30C 3.4813 no . 1_545
C25 H15 3.3403 no . 3_655
C25 H30B 3.5699 no . 1_545
C25 H30C 3.5264 no . 1_545
C26 H15 3.5457 no . 3_655
C26 H28B 3.4498 no . 2_545
C26 H34C 2.9366 no . 2_655
C27 H15 3.5110 no . 4_455
C27 H34A 3.0830 no . 1_465
C28 H15 3.2808 no . 4_455
C28 H20 3.0054 no . 4_455
C28 H28A 3.1388 no . 3_566
C28 H32C 3.3606 no . 4_455
C29 H13 3.3700 no . 3_665
C29 H14 3.1518 no . 3_665
C29 H34A 3.3166 no . 1_465
C30 H14 3.3153 no . 3_665
C30 H23 3.0130 no . 1_565
C30 H34C 3.3247 no . 2_665
C32 H28B 3.5897 no . 4_654
C32 H28C 3.2446 no . 4_654
C32 H30A 3.5319 no . 4_654
C32 H34A 3.1514 no . 3_745
C32 H34B 2.9465 no . 3_745
C33 H4 3.5468 no . 2_645
C33 H7 3.4332 no . 1_545
C33 H12 3.1625 no . 1_545
C34 H12 3.5446 no . 1_545
C34 H30A 3.3908 no . 2_635
C34 H32A 3.3529 no . 3_745
C34 H32B 3.2206 no . 3_745
C34 H32C 3.3555 no . 3_745
H4 O3 2.7271 no . 2_545
H4 O8 2.8797 no . 2_655
H4 C22 3.3648 no . 2_655
H4 C33 3.5468 no . 2_655
H4 H14 3.3582 no . 4_455
H4 H30A 3.5176 no . 2_545
H4 H30B 3.4720 no . 2_545
H4 H32A 3.5525 no . 3_655
H7 O7 2.3256 no . 1_565
H7 C13 3.1069 no . 3_665
H7 C33 3.4332 no . 1_565
H7 H13 2.5510 no . 3_665
H7 H32A 3.5966 no . 3_655
H12 O5 2.8505 no . 1_565
H12 O7 2.6539 no . 1_565
H12 O7 3.2017 no . 3_655
H12 C33 3.1625 no . 1_565
H12 C34 3.5446 no . 1_565
H12 H12 2.9637 no . 3_665
H12 H34B 2.7498 no . 1_565
H13 O5 2.5664 no . 1_565
H13 O7 3.5455 no . 3_655
H13 C6 3.4305 no . 3_665
H13 C7 2.9711 no . 3_665
H13 C29 3.3700 no . 3_665
H13 H7 2.5510 no . 3_665
H13 H32A 3.2660 no . 1_565
H13 H32B 3.5331 no . 1_565
H13 H32B 3.0679 no . 3_755
H14 O1 2.8697 no . 4_654
H14 O3 2.8150 no . 3_665
H14 O4 3.3982 no . 3_665
H14 O6 3.5511 no . 3_755
H14 C29 3.1518 no . 3_665
H14 C30 3.3153 no . 3_665
H14 H4 3.3582 no . 4_654
H14 H30B 2.5122 no . 3_665
H14 H32B 3.4328 no . 3_755
H15 O1 2.6098 no . 4_654
H15 C25 3.3403 no . 3_655
H15 C26 3.5457 no . 3_655
H15 C27 3.5110 no . 4_654
H15 C28 3.2808 no . 4_654
H15 H28A 2.4504 no . 4_654
H15 H28B 3.3953 no . 4_654
H15 H28C 2.9200 no . 2_645
H15 H30B 3.3478 no . 3_665
H20 C28 3.0054 no . 4_654
H20 H28A 3.2606 no . 2_645
H20 H28A 2.8362 no . 4_654
H20 H28B 2.7140 no . 4_654
H20 H28C 2.9559 no . 4_654
H23 O4 3.1179 no . 1_545
H23 C2 3.3958 no . 2_645
H23 C3 3.2854 no . 2_645
H23 C14 3.5735 no . 3_655
H23 C30 3.0130 no . 1_545
H23 H30B 2.9024 no . 1_545
H23 H30C 2.6259 no . 1_545
H28A C15 3.3396 no . 4_455
H28A C28 3.1388 no . 3_566
H28A H15 2.4504 no . 4_455
H28A H20 3.2606 no . 2_655
H28A H20 2.8362 no . 4_455
H28A H28A 2.5818 no . 3_566
H28A H28C 2.8136 no . 3_566
H28B O6 3.0846 no . 4_455
H28B C1 2.9010 no . 2_555
H28B C2 2.9553 no . 2_555
H28B C26 3.4498 no . 2_555
H28B C32 3.5897 no . 4_455
H28B H15 3.3953 no . 4_455
H28B H20 2.7140 no . 4_455
H28B H32C 3.2043 no . 4_455
H28C O6 2.8083 no . 4_455
H28C C15 3.1516 no . 2_655
H28C C16 3.2663 no . 2_655
H28C C17 3.0882 no . 2_655
H28C C18 3.2993 no . 2_655
H28C C32 3.2446 no . 4_455
H28C H15 2.9200 no . 2_655
H28C H20 2.9559 no . 4_455
H28C H28A 2.8136 no . 3_566
H28C H32C 2.7168 no . 4_455
H30A O1 3.4708 no . 2_555
H30A C10 3.5149 no . 2_655
H30A C32 3.5319 no . 4_455
H30A C34 3.3908 no . 2_665
H30A H4 3.5176 no . 2_555
H30A H32C 2.6389 no . 4_455
H30A H34A 3.4189 no . 2_665
H30A H34B 3.0509 no . 2_665
H30A H34C 3.1473 no . 2_665
H30B O1 2.6046 no . 2_555
H30B C14 2.9745 no . 3_665
H30B C15 3.4388 no . 3_665
H30B C25 3.5699 no . 1_565
H30B H4 3.4720 no . 2_555
H30B H14 2.5122 no . 3_665
H30B H15 3.3478 no . 3_665
H30B H23 2.9024 no . 1_565
H30B H34C 3.2324 no . 2_665
H30C C8 3.2151 no . 2_655
H30C C9 2.7917 no . 2_655
H30C C10 3.0081 no . 2_655
H30C C23 3.4813 no . 1_565
H30C C25 3.5264 no . 1_565
H30C H23 2.6259 no . 1_565
H30C H34B 3.4084 no . 2_665
H30C H34C 3.0361 no . 2_665
H32A C3 2.9127 no . 3_655
H32A C4 3.0265 no . 3_655
H32A C5 3.1575 no . 3_655
H32A C6 3.1659 no . 3_655
H32A C7 3.0490 no . 3_655
H32A C8 2.9127 no . 3_655
H32A C34 3.3529 no . 3_745
H32A H4 3.5525 no . 3_655
H32A H7 3.5966 no . 3_655
H32A H13 3.2660 no . 1_545
H32A H34A 2.7489 no . 3_745
H32A H34B 3.0644 no . 3_745
H32B O5 3.5681 no . 3_745
H32B C12 3.2209 no . 3_755
H32B C13 2.8760 no . 3_755
H32B C14 3.1068 no . 3_755
H32B C34 3.2206 no . 3_745
H32B H13 3.5331 no . 1_545
H32B H13 3.0679 no . 3_755
H32B H14 3.4328 no . 3_755
H32B H34A 3.0477 no . 3_745
H32B H34B 2.5816 no . 3_745
H32C C11 3.4577 no . 3_755
H32C C12 3.5866 no . 3_755
H32C C14 3.5960 no . 3_755
H32C C15 3.4710 no . 3_755
H32C C16 3.3940 no . 3_755
H32C C28 3.3606 no . 4_654
H32C C34 3.3555 no . 3_745
H32C H28B 3.2043 no . 4_654
H32C H28C 2.7168 no . 4_654
H32C H30A 2.6389 no . 4_654
H32C H34A 3.1345 no . 3_745
H32C H34B 2.7132 no . 3_745
H34A O1 3.1193 no . 1_645
H34A O3 2.6682 no . 1_645
H34A C5 3.0766 no . 1_645
H34A C6 3.2907 no . 1_645
H34A C27 3.0830 no . 1_645
H34A C29 3.3166 no . 1_645
H34A C32 3.1514 no . 3_745
H34A H30A 3.4189 no . 2_635
H34A H32A 2.7489 no . 3_745
H34A H32B 3.0477 no . 3_745
H34A H32C 3.1345 no . 3_745
H34B C10 3.4600 no . 1_545
H34B C11 3.3149 no . 1_545
H34B C12 2.9491 no . 1_545
H34B C32 2.9465 no . 3_745
H34B H12 2.7498 no . 1_545
H34B H30A 3.0509 no . 2_635
H34B H30C 3.4084 no . 2_635
H34B H32A 3.0644 no . 3_745
H34B H32B 2.5816 no . 3_745
H34B H32C 2.7132 no . 3_745
H34C O1 3.2381 no . 1_645
H34C C1 2.7833 no . 2_645
H34C C2 3.2810 no . 2_645
H34C C26 2.9366 no . 2_645
H34C C30 3.3247 no . 2_635
H34C H30A 3.1473 no . 2_635
H34C H30B 3.2324 no . 2_635
H34C H30C 3.0361 no . 2_635

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

#==============================================================================
# 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
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
_chemical_name_systematic        octadehydrotribenzo[14]annulene
_chemical_compound_source        dichloromethane
####################################################################### 
# 
# 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_T14eq_3
_database_code_depnum_ccdc_archive 'CCDC 1060477'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C30 H16 O4'
_chemical_formula_moiety         'C30 H16 O4'
_chemical_formula_weight         440.43
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_space_group_IT_number           33
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 1/2+X,1/2-Y,+Z
4 -X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   21.2337(4)
_cell_length_b                   7.94640(14)
_cell_length_c                   25.6281(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4324.27(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    37501
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      68.19
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816.00
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  0.978

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

_diffrn_ambient_temperature      153
_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            61425
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_theta_max         68.200
_diffrn_reflns_theta_min         3.449
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_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             7884
_reflns_number_gt                4243
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_ref         0.2489
_refine_ls_wR_factor_gt          0.1756
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7884
_refine_ls_number_parameters     617
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1008P)²+5.5027P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1575 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.42(12)

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
O61 O 0.6066(3) 1.5621(10) 0.7680(3) 0.064(2) Uani 1 4 d . . .
O62 O 0.6210(3) 1.6159(10) 0.6827(3) 0.0601(19) Uani 1 4 d . . .
O63 O 0.1093(4) 0.7882(11) 0.3679(3) 0.068(2) Uani 1 4 d . . .
O64 O 0.0413(3) 0.6861(10) 0.4276(3) 0.064(2) Uani 1 4 d . . .
O65 O 0.1789(4) 0.4205(10) 0.4372(3) 0.069(2) Uani 1 4 d . . .
O66 O 0.1593(3) 0.3800(10) 0.5227(3) 0.0591(19) Uani 1 4 d . . .
O67 O 0.6689(4) 1.2194(10) 0.8403(3) 0.070(2) Uani 1 4 d . . .
O68 O 0.7320(3) 1.3352(9) 0.7797(3) 0.0602(19) Uani 1 4 d . . .
C1 C 0.3202(5) 1.1349(14) 0.6465(4) 0.058(3) Uani 1 4 d . . .
C2 C 0.3635(5) 1.2015(14) 0.6680(5) 0.055(3) Uani 1 4 d . . .
C3 C 0.4198(5) 1.2880(14) 0.6824(4) 0.055(3) Uani 1 4 d . . .
C4 C 0.4370(5) 1.3156(14) 0.7350(4) 0.056(3) Uani 1 4 d . . .
C5 C 0.4913(5) 1.3998(13) 0.7469(4) 0.052(2) Uani 1 4 d . . .
C6 C 0.5294(5) 1.4637(14) 0.7072(4) 0.054(3) Uani 1 4 d . . .
C7 C 0.5137(5) 1.4434(14) 0.6551(5) 0.055(3) Uani 1 4 d . . .
C8 C 0.4582(4) 1.3534(14) 0.6421(4) 0.054(3) Uani 1 4 d . . .
C9 C 0.4416(5) 1.3307(14) 0.5884(4) 0.054(3) Uani 1 4 d . . .
C10 C 0.4295(5) 1.3119(14) 0.5426(4) 0.054(3) Uani 1 4 d . . .
C11 C 0.4278(5) 1.3068(13) 0.4867(4) 0.051(2) Uani 1 4 d . . .
C12 C 0.4764(5) 1.3945(13) 0.4610(4) 0.056(3) Uani 1 4 d . . .
C13 C 0.4817(5) 1.3967(15) 0.4070(4) 0.060(3) Uani 1 4 d . . .
C14 C 0.4366(5) 1.3134(14) 0.3777(4) 0.060(3) Uani 1 4 d . . .
C15 C 0.3875(5) 1.2298(14) 0.4015(4) 0.058(3) Uani 1 4 d . . .
C16 C 0.3814(5) 1.2264(13) 0.4564(4) 0.050(2) Uani 1 4 d . . .
C17 C 0.3281(5) 1.1375(14) 0.4768(4) 0.053(3) Uani 1 4 d . . .
C18 C 0.2788(5) 1.0653(14) 0.4837(4) 0.053(3) Uani 1 4 d . . .
C19 C 0.2217(5) 0.9770(14) 0.4920(4) 0.053(3) Uani 1 4 d . . .
C20 C 0.1873(5) 0.9130(14) 0.4504(4) 0.056(3) Uani 1 4 d . . .
C21 C 0.1310(5) 0.8278(14) 0.4589(4) 0.052(2) Uani 1 4 d . . .
C22 C 0.1084(5) 0.8030(14) 0.5097(4) 0.057(3) Uani 1 4 d . . .
C23 C 0.1422(4) 0.8646(14) 0.5520(4) 0.053(3) Uani 1 4 d . . .
C24 C 0.1994(5) 0.9498(15) 0.5437(4) 0.053(3) Uani 1 4 d . . .
C25 C 0.2356(5) 1.0126(14) 0.5855(4) 0.055(3) Uani 1 4 d . . .
C26 C 0.2737(5) 1.0665(14) 0.6158(4) 0.054(3) Uani 1 4 d . . .
C27 C 0.5879(5) 1.5509(14) 0.7231(5) 0.058(3) Uani 1 4 d . . .
C28 C 0.6797(5) 1.6968(15) 0.6971(5) 0.062(3) Uani 1 4 d . . .
C29 C 0.0951(5) 0.7655(13) 0.4136(4) 0.054(3) Uani 1 4 d . . .
C30 C 0.0006(5) 0.6272(16) 0.3865(5) 0.074(3) Uani 1 4 d . . .
C31 C 0.4593(5) 0.8581(15) 0.5629(4) 0.059(3) Uani 1 4 d . . .
C32 C 0.4159(5) 0.7914(15) 0.5422(4) 0.055(3) Uani 1 4 d . . .
C33 C 0.3608(5) 0.7035(15) 0.5272(5) 0.054(3) Uani 1 4 d . . .
C34 C 0.3448(5) 0.6797(14) 0.4742(4) 0.057(3) Uani 1 4 d . . .
C35 C 0.2909(5) 0.5925(14) 0.4608(4) 0.056(3) Uani 1 4 d . . .
C36 C 0.2524(5) 0.5248(14) 0.4996(4) 0.054(3) Uani 1 4 d . . .
C37 C 0.2682(4) 0.5472(13) 0.5522(4) 0.050(2) Uani 1 4 d . . .
C38 C 0.3222(4) 0.6357(14) 0.5667(4) 0.052(2) Uani 1 4 d . . .
C39 C 0.3379(5) 0.6575(14) 0.6205(4) 0.056(3) Uani 1 4 d . . .
C40 C 0.3503(5) 0.6756(13) 0.6655(4) 0.052(2) Uani 1 4 d . . .
C41 C 0.3532(5) 0.6813(13) 0.7223(4) 0.048(2) Uani 1 4 d . . .
C42 C 0.3041(5) 0.5957(14) 0.7485(4) 0.056(3) Uani 1 4 d . . .
C43 C 0.3003(5) 0.5914(15) 0.8024(4) 0.063(3) Uani 1 4 d . . .
C44 C 0.3457(5) 0.6738(14) 0.8315(4) 0.059(3) Uani 1 4 d . . .
C45 C 0.3948(5) 0.7557(13) 0.8072(4) 0.052(3) Uani 1 4 d . . .
C46 C 0.3999(4) 0.7607(13) 0.7520(4) 0.051(2) Uani 1 4 d . . .
C47 C 0.4547(5) 0.8467(13) 0.7324(4) 0.053(3) Uani 1 4 d . . .
C48 C 0.5025(5) 0.9203(15) 0.7253(4) 0.056(3) Uani 1 4 d . . .
C49 C 0.5598(5) 1.0104(14) 0.7170(4) 0.050(2) Uani 1 4 d . . .
C50 C 0.5947(4) 1.0738(13) 0.7585(4) 0.051(2) Uani 1 4 d . . .
C51 C 0.6498(5) 1.1674(13) 0.7502(4) 0.051(2) Uani 1 4 d . . .
C52 C 0.6713(5) 1.1951(14) 0.6986(4) 0.056(3) Uani 1 4 d . . .
C53 C 0.6375(4) 1.1315(14) 0.6566(4) 0.054(3) Uani 1 4 d . . .
C54 C 0.5819(4) 1.0407(13) 0.6652(4) 0.050(2) Uani 1 4 d . . .
C55 C 0.5449(5) 0.9806(15) 0.6228(4) 0.057(3) Uani 1 4 d . . .
C56 C 0.5069(5) 0.9270(14) 0.5924(4) 0.054(3) Uani 1 4 d . . .
C57 C 0.1944(5) 0.4351(14) 0.4826(5) 0.056(3) Uani 1 4 d . . .
C58 C 0.1007(5) 0.2995(16) 0.5071(5) 0.067(3) Uani 1 4 d . . .
C59 C 0.6833(5) 1.2418(15) 0.7954(4) 0.055(3) Uani 1 4 d . . .
C60 C 0.7661(6) 1.4280(16) 0.8193(5) 0.074(3) Uani 1 4 d . . .
H4 H 0.41074 1.27534 0.76228 0.0674 Uiso 1 4 calc R . .
H5 H 0.50317 1.41496 0.78233 0.0625 Uiso 1 4 calc R . .
H7 H 0.53965 1.48922 0.62848 0.0656 Uiso 1 4 calc R . .
H12 H 0.50659 1.45399 0.48127 0.0672 Uiso 1 4 calc R . .
H13 H 0.51554 1.45411 0.39045 0.0722 Uiso 1 4 calc R . .
H14 H 0.43949 1.31396 0.34067 0.0721 Uiso 1 4 calc R . .
H15 H 0.35719 1.17331 0.38058 0.0690 Uiso 1 4 calc R . .
H20 H 0.20235 0.9277 0.41575 0.0669 Uiso 1 4 calc R . .
H22 H 0.07007 0.74408 0.51526 0.0684 Uiso 1 4 calc R . .
H23 H 0.12682 0.84921 0.58646 0.0641 Uiso 1 4 calc R . .
H28A H 0.70841 1.61319 0.71212 0.0745 Uiso 1 4 calc R . .
H28B H 0.67138 1.7851 0.72291 0.0745 Uiso 1 4 calc R . .
H28C H 0.69905 1.74683 0.66605 0.0745 Uiso 1 4 calc R . .
H30A H 0.0248 0.55689 0.36232 0.0888 Uiso 1 4 calc R . .
H30B H -0.01691 0.72376 0.36764 0.0888 Uiso 1 4 calc R . .
H30C H -0.03381 0.56081 0.40156 0.0888 Uiso 1 4 calc R . .
H34 H 0.37123 0.72402 0.44759 0.0682 Uiso 1 4 calc R . .
H35 H 0.28007 0.5784 0.42507 0.0674 Uiso 1 4 calc R . .
H37 H 0.24169 0.50139 0.57842 0.0602 Uiso 1 4 calc R . .
H42 H 0.27281 0.53959 0.72847 0.0672 Uiso 1 4 calc R . .
H43 H 0.26705 0.53266 0.81918 0.0751 Uiso 1 4 calc R . .
H44 H 0.34301 0.67402 0.86846 0.0708 Uiso 1 4 calc R . .
H45 H 0.42592 0.81004 0.8278 0.0622 Uiso 1 4 calc R . .
H50 H 0.58093 1.05333 0.79317 0.0612 Uiso 1 4 calc R . .
H52 H 0.70885 1.2573 0.69272 0.0668 Uiso 1 4 calc R . .
H53 H 0.65209 1.14964 0.62206 0.0646 Uiso 1 4 calc R . .
H58A H 0.10996 0.20299 0.48455 0.0800 Uiso 1 4 calc R . .
H58B H 0.07451 0.38036 0.48801 0.0800 Uiso 1 4 calc R . .
H58C H 0.07802 0.26086 0.53819 0.0800 Uiso 1 4 calc R . .
H60A H 0.7848 1.34905 0.84421 0.0890 Uiso 1 4 calc R . .
H60B H 0.73701 1.50334 0.83764 0.0890 Uiso 1 4 calc R . .
H60C H 0.79944 1.49453 0.80277 0.0890 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXD2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O61 C27 1.220(14) yes . .
O62 C27 1.354(13) yes . .
O62 C28 1.450(12) yes . .
O63 C29 1.223(14) yes . .
O64 C29 1.355(13) yes . .
O64 C30 1.441(14) yes . .
O65 C57 1.215(14) yes . .
O66 C57 1.342(14) yes . .
O66 C58 1.457(13) yes . .
O67 C59 1.206(13) yes . .
O68 C59 1.336(13) yes . .
O68 C60 1.448(14) yes . .
C1 C2 1.194(15) yes . .
C1 C26 1.374(15) yes . .
C2 C3 1.427(15) yes . .
C3 C4 1.415(15) yes . .
C3 C8 1.415(15) yes . .
C4 C5 1.367(15) yes . .
C5 C6 1.396(15) yes . .
C6 C7 1.385(16) yes . .
C6 C27 1.481(15) yes . .
C7 C8 1.418(14) yes . .
C8 C9 1.433(15) yes . .
C9 C10 1.210(16) yes . .
C10 C11 1.432(15) yes . .
C11 C12 1.409(15) yes . .
C11 C16 1.408(14) yes . .
C12 C13 1.390(16) yes . .
C13 C14 1.386(16) yes . .
C14 C15 1.378(15) yes . .
C15 C16 1.414(15) yes . .
C16 C17 1.433(14) yes . .
C17 C18 1.207(14) yes . .
C18 C19 1.417(15) yes . .
C19 C20 1.389(15) yes . .
C19 C24 1.424(15) yes . .
C20 C21 1.391(15) yes . .
C21 C22 1.403(15) yes . .
C21 C29 1.473(15) yes . .
C22 C23 1.389(15) yes . .
C23 C24 1.405(14) yes . .
C24 C25 1.410(15) yes . .
C25 C26 1.202(15) yes . .
C31 C32 1.189(15) yes . .
C31 C56 1.376(15) yes . .
C32 C33 1.416(15) yes . .
C33 C34 1.412(16) yes . .
C33 C38 1.410(15) yes . .
C34 C35 1.381(15) yes . .
C35 C36 1.396(15) yes . .
C36 C37 1.399(14) yes . .
C36 C57 1.489(15) yes . .
C37 C38 1.396(14) yes . .
C38 C39 1.430(14) yes . .
C39 C40 1.191(14) yes . .
C40 C41 1.458(14) yes . .
C41 C42 1.414(14) yes . .
C41 C46 1.399(14) yes . .
C42 C43 1.385(16) yes . .
C43 C44 1.383(16) yes . .
C44 C45 1.377(15) yes . .
C45 C46 1.419(14) yes . .
C46 C47 1.441(14) yes . .
C47 C48 1.184(15) yes . .
C48 C49 1.429(15) yes . .
C49 C50 1.390(14) yes . .
C49 C54 1.430(13) yes . .
C50 C51 1.403(14) yes . .
C51 C52 1.415(15) yes . .
C51 C59 1.480(15) yes . .
C52 C53 1.389(15) yes . .
C53 C54 1.400(14) yes . .
C54 C55 1.423(14) yes . .
C55 C56 1.199(15) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C20 H20 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C37 H37 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C50 H50 0.950 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C58 H58A 0.980 no . .
C58 H58B 0.980 no . .
C58 H58C 0.980 no . .
C60 H60A 0.980 no . .
C60 H60B 0.980 no . .
C60 H60C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C27 O62 C28 114.9(8) yes . . .
C29 O64 C30 117.6(9) yes . . .
C57 O66 C58 114.0(8) yes . . .
C59 O68 C60 117.4(8) yes . . .
C2 C1 C26 172.4(12) yes . . .
C1 C2 C3 167.7(12) yes . . .
C2 C3 C4 122.6(10) yes . . .
C2 C3 C8 118.0(10) yes . . .
C4 C3 C8 119.3(9) yes . . .
C3 C4 C5 120.5(10) yes . . .
C4 C5 C6 120.3(10) yes . . .
C5 C6 C7 121.4(10) yes . . .
C5 C6 C27 117.0(9) yes . . .
C7 C6 C27 121.6(10) yes . . .
C6 C7 C8 119.1(10) yes . . .
C3 C8 C7 119.5(10) yes . . .
C3 C8 C9 120.9(9) yes . . .
C7 C8 C9 119.6(9) yes . . .
C8 C9 C10 178.0(11) yes . . .
C9 C10 C11 167.9(11) yes . . .
C10 C11 C12 115.8(9) yes . . .
C10 C11 C16 125.6(9) yes . . .
C12 C11 C16 118.7(9) yes . . .
C11 C12 C13 122.1(10) yes . . .
C12 C13 C14 118.6(10) yes . . .
C13 C14 C15 120.9(10) yes . . .
C14 C15 C16 121.3(10) yes . . .
C11 C16 C15 118.4(9) yes . . .
C11 C16 C17 125.2(10) yes . . .
C15 C16 C17 116.4(9) yes . . .
C16 C17 C18 166.7(11) yes . . .
C17 C18 C19 178.6(12) yes . . .
C18 C19 C20 121.0(10) yes . . .
C18 C19 C24 120.0(10) yes . . .
C20 C19 C24 118.9(9) yes . . .
C19 C20 C21 120.6(10) yes . . .
C20 C21 C22 120.5(10) yes . . .
C20 C21 C29 119.0(9) yes . . .
C22 C21 C29 120.5(9) yes . . .
C21 C22 C23 119.9(10) yes . . .
C22 C23 C24 119.9(10) yes . . .
C19 C24 C23 120.1(10) yes . . .
C19 C24 C25 118.1(9) yes . . .
C23 C24 C25 121.8(10) yes . . .
C24 C25 C26 170.3(11) yes . . .
C1 C26 C25 174.5(12) yes . . .
O61 C27 O62 121.6(10) yes . . .
O61 C27 C6 124.6(10) yes . . .
O62 C27 C6 113.7(9) yes . . .
O63 C29 O64 122.1(10) yes . . .
O63 C29 C21 125.2(10) yes . . .
O64 C29 C21 112.6(9) yes . . .
C32 C31 C56 173.1(12) yes . . .
C31 C32 C33 169.2(12) yes . . .
C32 C33 C34 121.7(10) yes . . .
C32 C33 C38 118.2(10) yes . . .
C34 C33 C38 120.0(10) yes . . .
C33 C34 C35 120.3(10) yes . . .
C34 C35 C36 120.1(10) yes . . .
C35 C36 C37 119.8(9) yes . . .
C35 C36 C57 117.4(9) yes . . .
C37 C36 C57 122.8(9) yes . . .
C36 C37 C38 121.2(9) yes . . .
C33 C38 C37 118.5(10) yes . . .
C33 C38 C39 120.7(9) yes . . .
C37 C38 C39 120.7(9) yes . . .
C38 C39 C40 179.2(11) yes . . .
C39 C40 C41 168.4(11) yes . . .
C40 C41 C42 115.3(9) yes . . .
C40 C41 C46 125.9(9) yes . . .
C42 C41 C46 118.8(9) yes . . .
C41 C42 C43 121.8(10) yes . . .
C42 C43 C44 119.1(10) yes . . .
C43 C44 C45 120.5(10) yes . . .
C44 C45 C46 121.4(9) yes . . .
C41 C46 C45 118.4(9) yes . . .
C41 C46 C47 126.6(9) yes . . .
C45 C46 C47 115.0(9) yes . . .
C46 C47 C48 168.4(11) yes . . .
C47 C48 C49 179.5(12) yes . . .
C48 C49 C50 121.5(9) yes . . .
C48 C49 C54 120.2(9) yes . . .
C50 C49 C54 118.4(9) yes . . .
C49 C50 C51 121.4(9) yes . . .
C50 C51 C52 119.5(9) yes . . .
C50 C51 C59 119.5(9) yes . . .
C52 C51 C59 120.9(9) yes . . .
C51 C52 C53 120.0(9) yes . . .
C52 C53 C54 120.2(9) yes . . .
C49 C54 C53 120.5(9) yes . . .
C49 C54 C55 118.1(9) yes . . .
C53 C54 C55 121.3(9) yes . . .
C54 C55 C56 170.4(11) yes . . .
C31 C56 C55 172.9(12) yes . . .
O65 C57 O66 123.5(10) yes . . .
O65 C57 C36 123.4(10) yes . . .
O66 C57 C36 113.0(10) yes . . .
O67 C59 O68 124.4(10) yes . . .
O67 C59 C51 124.6(10) yes . . .
O68 C59 C51 111.0(9) yes . . .
C3 C4 H4 119.763 no . . .
C5 C4 H4 119.765 no . . .
C4 C5 H5 119.878 no . . .
C6 C5 H5 119.867 no . . .
C6 C7 H7 120.453 no . . .
C8 C7 H7 120.453 no . . .
C11 C12 H12 118.952 no . . .
C13 C12 H12 118.953 no . . .
C12 C13 H13 120.719 no . . .
C14 C13 H13 120.711 no . . .
C13 C14 H14 119.569 no . . .
C15 C14 H14 119.558 no . . .
C14 C15 H15 119.356 no . . .
C16 C15 H15 119.362 no . . .
C19 C20 H20 119.683 no . . .
C21 C20 H20 119.680 no . . .
C21 C22 H22 120.055 no . . .
C23 C22 H22 120.067 no . . .
C22 C23 H23 120.079 no . . .
C24 C23 H23 120.068 no . . .
O62 C28 H28A 109.468 no . . .
O62 C28 H28B 109.483 no . . .
O62 C28 H28C 109.474 no . . .
H28A C28 H28B 109.461 no . . .
H28A C28 H28C 109.473 no . . .
H28B C28 H28C 109.468 no . . .
O64 C30 H30A 109.473 no . . .
O64 C30 H30B 109.476 no . . .
O64 C30 H30C 109.468 no . . .
H30A C30 H30B 109.469 no . . .
H30A C30 H30C 109.471 no . . .
H30B C30 H30C 109.470 no . . .
C33 C34 H34 119.839 no . . .
C35 C34 H34 119.823 no . . .
C34 C35 H35 119.956 no . . .
C36 C35 H35 119.945 no . . .
C36 C37 H37 119.401 no . . .
C38 C37 H37 119.392 no . . .
C41 C42 H42 119.102 no . . .
C43 C42 H42 119.101 no . . .
C42 C43 H43 120.470 no . . .
C44 C43 H43 120.472 no . . .
C43 C44 H44 119.742 no . . .
C45 C44 H44 119.757 no . . .
C44 C45 H45 119.302 no . . .
C46 C45 H45 119.293 no . . .
C49 C50 H50 119.297 no . . .
C51 C50 H50 119.298 no . . .
C51 C52 H52 119.999 no . . .
C53 C52 H52 119.976 no . . .
C52 C53 H53 119.929 no . . .
C54 C53 H53 119.898 no . . .
O66 C58 H58A 109.463 no . . .
O66 C58 H58B 109.469 no . . .
O66 C58 H58C 109.476 no . . .
H58A C58 H58B 109.466 no . . .
H58A C58 H58C 109.474 no . . .
H58B C58 H58C 109.479 no . . .
O68 C60 H60A 109.467 no . . .
O68 C60 H60B 109.468 no . . .
O68 C60 H60C 109.458 no . . .
H60A C60 H60B 109.489 no . . .
H60A C60 H60C 109.476 no . . .
H60B C60 H60C 109.469 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
C28 O62 C27 O61 0.6(14) no . . . .
C28 O62 C27 C6 -177.9(8) no . . . .
C30 O64 C29 O63 0.4(14) no . . . .
C30 O64 C29 C21 176.9(8) no . . . .
C58 O66 C57 O65 0.3(14) no . . . .
C58 O66 C57 C36 177.0(8) no . . . .
C60 O68 C59 O67 -6.0(15) no . . . .
C60 O68 C59 C51 174.8(8) no . . . .
C2 C3 C4 C5 -179.7(9) no . . . .
C2 C3 C8 C7 178.6(9) no . . . .
C2 C3 C8 C9 -1.1(15) no . . . .
C4 C3 C8 C7 0.8(15) no . . . .
C4 C3 C8 C9 -178.8(9) no . . . .
C8 C3 C4 C5 -2.1(15) no . . . .
C3 C4 C5 C6 1.8(15) no . . . .
C4 C5 C6 C7 -0.2(15) no . . . .
C4 C5 C6 C27 -179.0(9) no . . . .
C5 C6 C7 C8 -1.1(15) no . . . .
C5 C6 C27 O61 4.4(16) no . . . .
C5 C6 C27 O62 -177.2(9) no . . . .
C7 C6 C27 O61 -174.5(10) no . . . .
C7 C6 C27 O62 3.9(15) no . . . .
C27 C6 C7 C8 177.7(9) no . . . .
C6 C7 C8 C3 0.7(15) no . . . .
C6 C7 C8 C9 -179.6(9) no . . . .
C10 C11 C12 C13 178.3(8) no . . . .
C10 C11 C16 C15 -178.5(9) no . . . .
C10 C11 C16 C17 0.4(16) no . . . .
C12 C11 C16 C15 3.3(14) no . . . .
C12 C11 C16 C17 -177.8(9) no . . . .
C16 C11 C12 C13 -3.3(15) no . . . .
C11 C12 C13 C14 1.7(16) no . . . .
C12 C13 C14 C15 -0.1(16) no . . . .
C13 C14 C15 C16 0.2(17) no . . . .
C14 C15 C16 C11 -1.8(15) no . . . .
C14 C15 C16 C17 179.2(9) no . . . .
C18 C19 C20 C21 -179.4(9) no . . . .
C18 C19 C24 C23 179.0(9) no . . . .
C18 C19 C24 C25 -0.2(15) no . . . .
C20 C19 C24 C23 -2.2(15) no . . . .
C20 C19 C24 C25 178.7(9) no . . . .
C24 C19 C20 C21 1.7(15) no . . . .
C19 C20 C21 C22 -0.8(15) no . . . .
C19 C20 C21 C29 178.5(9) no . . . .
C20 C21 C22 C23 0.3(15) no . . . .
C20 C21 C29 O63 -3.1(16) no . . . .
C20 C21 C29 O64 -179.6(9) no . . . .
C22 C21 C29 O63 176.2(9) no . . . .
C22 C21 C29 O64 -0.3(14) no . . . .
C29 C21 C22 C23 -179.0(9) no . . . .
C21 C22 C23 C24 -0.8(15) no . . . .
C22 C23 C24 C19 1.7(15) no . . . .
C22 C23 C24 C25 -179.2(9) no . . . .
C32 C33 C34 C35 179.6(9) no . . . .
C32 C33 C38 C37 -179.3(9) no . . . .
C32 C33 C38 C39 1.0(15) no . . . .
C34 C33 C38 C37 -0.7(15) no . . . .
C34 C33 C38 C39 179.5(9) no . . . .
C38 C33 C34 C35 1.0(16) no . . . .
C33 C34 C35 C36 -1.0(16) no . . . .
C34 C35 C36 C37 0.7(15) no . . . .
C34 C35 C36 C57 178.8(9) no . . . .
C35 C36 C37 C38 -0.3(15) no . . . .
C35 C36 C57 O65 -1.0(16) no . . . .
C35 C36 C57 O66 -177.7(9) no . . . .
C37 C36 C57 O65 177.1(10) no . . . .
C37 C36 C57 O66 0.3(15) no . . . .
C57 C36 C37 C38 -178.4(9) no . . . .
C36 C37 C38 C33 0.4(15) no . . . .
C36 C37 C38 C39 -179.9(9) no . . . .
C40 C41 C42 C43 -179.4(8) no . . . .
C40 C41 C46 C45 179.1(9) no . . . .
C40 C41 C46 C47 -2.2(17) no . . . .
C42 C41 C46 C45 -1.8(14) no . . . .
C42 C41 C46 C47 177.0(9) no . . . .
C46 C41 C42 C43 1.3(15) no . . . .
C41 C42 C43 C44 0.3(16) no . . . .
C42 C43 C44 C45 -1.5(16) no . . . .
C43 C44 C45 C46 1.1(16) no . . . .
C44 C45 C46 C41 0.6(14) no . . . .
C44 C45 C46 C47 -178.2(9) no . . . .
C48 C49 C50 C51 -177.7(9) no . . . .
C48 C49 C54 C53 178.9(9) no . . . .
C48 C49 C54 C55 0.7(14) no . . . .
C50 C49 C54 C53 0.2(14) no . . . .
C50 C49 C54 C55 -177.9(8) no . . . .
C54 C49 C50 C51 0.9(14) no . . . .
C49 C50 C51 C52 -1.4(14) no . . . .
C49 C50 C51 C59 176.1(8) no . . . .
C50 C51 C52 C53 0.7(15) no . . . .
C50 C51 C59 O67 5.0(16) no . . . .
C50 C51 C59 O68 -175.9(8) no . . . .
C52 C51 C59 O67 -177.6(10) no . . . .
C52 C51 C59 O68 1.5(14) no . . . .
C59 C51 C52 C53 -176.7(9) no . . . .
C51 C52 C53 C54 0.4(15) no . . . .
C52 C53 C54 C49 -0.9(15) no . . . .
C52 C53 C54 C55 177.2(9) 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
O61 C5 2.820(13) no . .
O61 C28 2.618(13) no . .
O62 C7 2.752(13) no . .
O63 C20 2.862(13) no . .
O63 C30 2.683(14) no . .
O64 C22 2.706(13) no . .
O65 C35 2.809(13) no . .
O65 C58 2.625(14) no . .
O66 C37 2.771(12) no . .
O67 C50 2.867(12) no . .
O67 C60 2.702(15) no . .
O68 C52 2.686(13) no . .
C1 C8 3.407(15) no . .
C1 C9 3.359(15) no . .
C2 C9 2.822(16) no . .
C3 C6 2.788(15) no . .
C3 C10 3.594(15) no . .
C4 C7 2.806(15) no . .
C5 C8 2.802(15) no . .
C7 C10 3.550(16) no . .
C9 C12 3.385(16) no . .
C10 C17 3.066(15) no . .
C11 C14 2.802(15) no . .
C12 C15 2.758(15) no . .
C13 C16 2.824(15) no . .
C15 C18 3.387(15) no . .
C17 C20 3.547(14) no . .
C17 C24 3.555(15) no . .
C17 C25 3.550(15) no . .
C18 C25 2.797(15) no . .
C18 C26 3.389(15) no . .
C19 C22 2.812(15) no . .
C19 C26 3.435(15) no . .
C20 C23 2.801(16) no . .
C21 C24 2.787(15) no . .
C31 C38 3.408(15) no . .
C31 C39 3.371(15) no . .
C32 C39 2.811(15) no . .
C32 C40 3.575(15) no . .
C33 C36 2.795(15) no . .
C33 C40 3.560(15) no . .
C34 C37 2.784(15) no . .
C35 C38 2.816(15) no . .
C37 C40 3.539(14) no . .
C39 C42 3.392(15) no . .
C40 C47 3.115(14) no . .
C41 C44 2.802(15) no . .
C42 C45 2.755(15) no . .
C43 C46 2.819(15) no . .
C45 C48 3.367(15) no . .
C47 C50 3.541(14) no . .
C47 C54 3.555(14) no . .
C47 C55 3.562(14) no . .
C48 C55 2.819(15) no . .
C48 C56 3.408(15) no . .
C49 C52 2.825(15) no . .
C49 C56 3.449(14) no . .
C50 C53 2.801(14) no . .
C51 C54 2.801(14) no . .
O61 O67 3.549(11) no . .
O61 O68 3.230(10) no . .
O61 C14 3.117(13) no . 4_685
O61 C51 3.299(13) no . .
O61 C59 3.101(14) no . .
O62 C23 3.384(13) no . 3_575
O62 C49 3.506(13) no . 1_565
O62 C52 3.533(13) no . .
O62 C54 3.505(13) no . 1_565
O63 C4 3.552(13) no . 2_544
O63 C43 3.508(14) no . 2_554
O63 C44 3.343(14) no . 2_554
O63 C60 3.392(14) no . 4_674
O64 C13 3.587(14) no . 3_475
O65 C21 3.437(13) no . .
O65 C29 3.323(13) no . .
O65 C44 3.385(13) no . 2_544
O65 C60 3.457(14) no . 4_674
O66 C19 3.554(13) no . 1_545
O66 C22 3.546(14) no . .
O66 C24 3.563(14) no . 1_545
O66 C53 3.465(13) no . 3_465
O67 O61 3.549(11) no . .
O67 C34 3.534(13) no . 4_675
O67 C35 3.534(13) no . 4_675
O68 O61 3.230(10) no . .
C3 C40 3.442(15) no . 1_565
C3 C41 3.580(15) no . 1_565
C3 C48 3.582(16) no . .
C4 O63 3.552(13) no . 2_555
C4 C41 3.423(15) no . 1_565
C4 C48 3.444(16) no . .
C4 C49 3.591(15) no . .
C5 C46 3.465(14) no . 1_565
C5 C49 3.504(15) no . .
C5 C50 3.409(14) no . .
C6 C47 3.492(15) no . 1_565
C7 C54 3.523(15) no . .
C8 C39 3.558(15) no . 1_565
C8 C40 3.488(15) no . 1_565
C8 C55 3.524(16) no . .
C9 C38 3.550(14) no . 1_565
C9 C39 3.502(15) no . 1_565
C9 C56 3.497(15) no . .
C10 C33 3.460(16) no . 1_565
C10 C38 3.492(15) no . 1_565
C11 C34 3.463(15) no . 1_565
C12 C58 3.275(15) no . 3_565
C13 O64 3.587(14) no . 3_575
C14 O61 3.117(13) no . 4_684
C16 C35 3.488(15) no . 1_565
C17 C36 3.521(15) no . 1_565
C18 C33 3.541(16) no . .
C18 C34 3.378(16) no . .
C18 C57 3.443(15) no . 1_565
C19 O66 3.554(13) no . 1_565
C19 C34 3.552(15) no . .
C19 C35 3.484(15) no . .
C20 C35 3.377(15) no . .
C21 O65 3.437(13) no . .
C21 C57 3.452(15) no . .
C22 O66 3.546(14) no . .
C22 C56 3.532(15) no . 3_465
C22 C57 3.515(16) no . .
C23 O62 3.384(13) no . 3_475
C24 O66 3.563(14) no . 1_565
C24 C37 3.524(15) no . .
C25 C28 3.517(16) no . 3_475
C25 C38 3.547(15) no . .
C26 C28 3.564(15) no . 3_475
C26 C39 3.526(16) no . .
C26 C52 3.581(15) no . 3_475
C27 C48 3.451(16) no . 1_565
C27 C51 3.390(15) no . .
C27 C52 3.394(15) no . .
C28 C25 3.517(16) no . 3_575
C28 C26 3.564(15) no . 3_575
C28 C42 3.380(15) no . 3_575
C28 C49 3.599(15) no . 1_565
C28 C54 3.528(15) no . 1_565
C29 O65 3.323(13) no . .
C33 C10 3.460(16) no . 1_545
C33 C18 3.541(16) no . .
C34 O67 3.534(13) no . 4_674
C34 C11 3.463(15) no . 1_545
C34 C18 3.378(16) no . .
C34 C19 3.552(15) no . .
C35 O67 3.534(13) no . 4_674
C35 C16 3.488(15) no . 1_545
C35 C19 3.484(15) no . .
C35 C20 3.377(15) no . .
C36 C17 3.521(15) no . 1_545
C37 C24 3.524(15) no . .
C38 C9 3.550(14) no . 1_545
C38 C10 3.492(15) no . 1_545
C38 C25 3.547(15) no . .
C39 C8 3.558(15) no . 1_545
C39 C9 3.502(15) no . 1_545
C39 C26 3.526(16) no . .
C40 C3 3.442(15) no . 1_545
C40 C8 3.488(15) no . 1_545
C41 C3 3.580(15) no . 1_545
C41 C4 3.423(15) no . 1_545
C42 C28 3.380(15) no . 3_475
C43 O63 3.508(14) no . 2_545
C44 O63 3.343(14) no . 2_545
C44 O65 3.385(13) no . 2_555
C46 C5 3.465(14) no . 1_545
C47 C6 3.492(15) no . 1_545
C48 C3 3.582(16) no . .
C48 C4 3.444(16) no . .
C48 C27 3.451(16) no . 1_545
C49 O62 3.506(13) no . 1_545
C49 C4 3.591(15) no . .
C49 C5 3.504(15) no . .
C49 C28 3.599(15) no . 1_545
C50 C5 3.409(14) no . .
C51 O61 3.299(13) no . .
C51 C27 3.390(15) no . .
C52 O62 3.533(13) no . .
C52 C26 3.581(15) no . 3_575
C52 C27 3.394(15) no . .
C53 O66 3.465(13) no . 3_565
C54 O62 3.505(13) no . 1_545
C54 C7 3.523(15) no . .
C54 C28 3.528(15) no . 1_545
C55 C8 3.524(16) no . .
C56 C9 3.497(15) no . .
C56 C22 3.532(15) no . 3_565
C57 C18 3.443(15) no . 1_545
C57 C21 3.452(15) no . .
C57 C22 3.515(16) no . .
C58 C12 3.275(15) no . 3_465
C59 O61 3.101(14) no . .
C60 O63 3.392(14) no . 4_675
C60 O65 3.457(14) no . 4_675
O61 H5 2.5158 no . .
O61 H28A 2.6241 no . .
O61 H28B 2.5229 no . .
O61 H28C 3.5823 no . .
O62 H7 2.4354 no . .
O63 H20 2.5753 no . .
O63 H30A 2.5733 no . .
O63 H30B 2.7291 no . .
O64 H22 2.3722 no . .
O65 H35 2.5075 no . .
O65 H58A 2.5692 no . .
O65 H58B 2.5899 no . .
O65 H58C 3.5906 no . .
O66 H37 2.4551 no . .
O67 H50 2.5865 no . .
O67 H60A 2.6703 no . .
O67 H60B 2.6812 no . .
O68 H52 2.3650 no . .
C2 H4 2.6821 no . .
C3 H5 3.2735 no . .
C3 H7 3.3087 no . .
C5 H7 3.2814 no . .
C6 H4 3.2534 no . .
C7 H5 3.2761 no . .
C8 H4 3.3000 no . .
C9 H7 2.6424 no . .
C9 H12 3.2245 no . .
C10 H7 3.5072 no . .
C10 H12 2.5339 no . .
C11 H13 3.3055 no . .
C11 H15 3.2824 no . .
C12 H14 3.2461 no . .
C13 H15 3.2559 no . .
C14 H12 3.2417 no . .
C15 H13 3.2632 no . .
C16 H12 3.2773 no . .
C16 H14 3.2873 no . .
C17 H15 2.5572 no . .
C17 H20 3.5149 no . .
C18 H15 3.2382 no . .
C18 H20 2.6192 no . .
C19 H23 3.3095 no . .
C20 H22 3.2811 no . .
C21 H23 3.2755 no . .
C22 H20 3.2806 no . .
C24 H20 3.2837 no . .
C24 H22 3.2770 no . .
C25 H23 2.6501 no . .
C27 H5 2.5898 no . .
C27 H7 2.6792 no . .
C27 H28A 2.6208 no . .
C27 H28B 2.5696 no . .
C27 H28C 3.1830 no . .
C29 H20 2.6167 no . .
C29 H22 2.6638 no . .
C29 H30A 2.5899 no . .
C29 H30B 2.6756 no . .
C29 H30C 3.1996 no . .
C32 H34 2.6574 no . .
C33 H35 3.2816 no . .
C33 H37 3.2711 no . .
C35 H37 3.2723 no . .
C36 H34 3.2636 no . .
C37 H35 3.2762 no . .
C38 H34 3.3007 no . .
C39 H37 2.6234 no . .
C39 H42 3.2317 no . .
C40 H37 3.4956 no . .
C40 H42 2.5455 no . .
C41 H43 3.3019 no . .
C41 H45 3.2763 no . .
C42 H44 3.2447 no . .
C43 H45 3.2487 no . .
C44 H42 3.2406 no . .
C45 H43 3.2550 no . .
C46 H42 3.2756 no . .
C46 H44 3.2924 no . .
C47 H45 2.5374 no . .
C47 H50 3.5075 no . .
C48 H45 3.2103 no . .
C48 H50 2.6299 no . .
C49 H53 3.3141 no . .
C50 H52 3.2924 no . .
C51 H53 3.2874 no . .
C52 H50 3.2898 no . .
C54 H50 3.2823 no . .
C54 H52 3.2748 no . .
C55 H53 2.6425 no . .
C57 H35 2.6047 no . .
C57 H37 2.7044 no . .
C57 H58A 2.5724 no . .
C57 H58B 2.5855 no . .
C57 H58C 3.1698 no . .
C59 H50 2.6393 no . .
C59 H52 2.6889 no . .
C59 H60A 2.6351 no . .
C59 H60B 2.6072 no . .
C59 H60C 3.1870 no . .
H4 H5 2.3123 no . .
H12 H13 2.3353 no . .
H13 H14 2.3400 no . .
H14 H15 2.3128 no . .
H22 H23 2.3408 no . .
H34 H35 2.3279 no . .
H42 H43 2.3286 no . .
H43 H44 2.3363 no . .
H44 H45 2.3137 no . .
H52 H53 2.3375 no . .
O61 H14 2.3231 no . 4_685
O61 H60B 3.3265 no . .
O62 H23 2.4861 no . 3_575
O62 H52 3.4151 no . .
O63 H4 2.7426 no . 2_544
O63 H5 3.3959 no . 2_544
O63 H13 2.9140 no . 3_475
O63 H43 3.4962 no . 2_554
O63 H44 3.2284 no . 2_554
O63 H60A 2.5715 no . 4_674
O63 H60C 3.4043 no . 4_674
O64 H12 3.2571 no . 3_475
O64 H13 3.0627 no . 3_475
O64 H58B 2.9657 no . .
O65 H44 2.6754 no . 2_544
O65 H60A 3.1032 no . 4_674
O65 H60B 3.1731 no . 4_674
O65 H60C 3.5413 no . 4_674
O66 H22 3.4637 no . .
O66 H53 2.5616 no . 3_465
O67 H15 3.3329 no . 4_675
O67 H20 3.5467 no . 4_675
O67 H30B 3.3018 no . 2_555
O67 H30C 3.5035 no . 2_555
O67 H34 2.9124 no . 4_675
O67 H35 2.9107 no . 4_675
O67 H43 2.9415 no . 3_565
O68 H28A 2.8513 no . .
O68 H42 3.3680 no . 3_565
O68 H43 3.1816 no . 3_565
C1 H28A 3.5139 no . 3_475
C1 H52 2.7797 no . 3_475
C2 H52 3.3605 no . 3_475
C5 H30B 3.4391 no . 2_555
C5 H50 3.5507 no . .
C7 H23 3.4035 no . 3_575
C9 H58C 3.2521 no . 3_565
C10 H58C 3.2078 no . 3_565
C11 H58B 3.4516 no . 3_565
C11 H58C 3.4927 no . 3_565
C12 H34 3.4593 no . 1_565
C12 H58A 3.0001 no . 3_565
C12 H58B 3.0959 no . 3_565
C12 H58C 3.1761 no . 3_565
C13 H5 3.5418 no . 4_684
C13 H30B 3.1799 no . 3_575
C13 H45 3.2652 no . 4_674
C13 H58A 3.4636 no . 3_565
C14 H5 3.5021 no . 4_684
C14 H30A 3.5103 no . 3_565
C14 H30C 3.1005 no . 3_565
C14 H45 3.3346 no . 4_674
C15 H30C 2.8501 no . 3_565
C16 H30C 3.2288 no . 3_565
C17 H34 3.4916 no . .
C18 H34 3.4731 no . .
C19 H58A 2.9817 no . 1_565
C20 H35 3.3722 no . .
C20 H44 3.0200 no . 2_554
C20 H58A 2.9620 no . 1_565
C20 H60A 3.4770 no . 4_674
C21 H12 3.2124 no . 3_475
C21 H13 3.4775 no . 3_475
C21 H58A 3.0861 no . 1_565
C22 H12 2.9898 no . 3_475
C22 H58A 3.2439 no . 1_565
C22 H58B 3.4793 no . .
C23 H7 3.1523 no . 3_475
C23 H28C 3.2836 no . 3_475
C23 H58A 3.2692 no . 1_565
C23 H58C 3.4496 no . 1_565
C24 H28C 3.5042 no . 3_475
C24 H58A 3.1536 no . 1_565
C24 H58C 3.5728 no . 1_565
C25 H28A 3.4454 no . 3_475
C25 H28C 3.0197 no . 3_475
C25 H52 3.3504 no . 3_475
C25 H53 3.3513 no . 3_475
C26 H28A 3.1702 no . 3_475
C26 H28C 3.2200 no . 3_475
C26 H52 2.7823 no . 3_475
C26 H53 3.4331 no . 3_475
C27 H14 3.2502 no . 4_685
C27 H52 3.5557 no . .
C28 H23 3.0722 no . 3_575
C28 H42 2.9900 no . 3_575
C28 H52 3.5487 no . .
C29 H12 3.3923 no . 3_475
C29 H13 2.8588 no . 3_475
C29 H60A 3.2394 no . 4_674
C30 H5 3.5161 no . 2_544
C30 H13 3.3439 no . 3_475
C30 H34 3.3754 no . 3_465
C30 H45 3.3241 no . 2_544
C30 H50 3.0101 no . 2_544
C31 H22 2.7710 no . 3_565
C32 H22 3.3575 no . 3_565
C35 H20 3.4592 no . .
C35 H60A 3.4242 no . 4_674
C35 H60B 3.2999 no . 4_674
C37 H53 3.4256 no . 3_465
C39 H28C 3.2615 no . 3_475
C40 H28C 3.2704 no . 3_475
C41 H4 3.5981 no . 1_545
C41 H28A 3.4914 no . 3_475
C41 H60C 3.4912 no . 3_475
C42 H4 3.4255 no . 1_545
C42 H28A 3.2165 no . 3_475
C42 H28B 3.0441 no . 3_475
C42 H28C 3.3168 no . 3_475
C42 H60C 3.5426 no . 3_475
C43 H4 3.5862 no . 1_545
C43 H20 3.1836 no . 2_545
C43 H28B 3.5510 no . 3_475
C43 H60C 3.2904 no . 3_475
C44 H13 3.4638 no . 4_675
C44 H20 3.0878 no . 2_545
C44 H60B 3.4545 no . 3_475
C44 H60C 2.9070 no . 3_475
C45 H13 3.3106 no . 4_675
C45 H30A 3.2618 no . 2_555
C45 H60C 2.8375 no . 3_475
C46 H60C 3.1664 no . 3_475
C48 H4 3.5569 no . .
C49 H28B 2.9729 no . 1_545
C50 H5 3.3912 no . .
C50 H28B 2.9572 no . 1_545
C50 H30B 3.4605 no . 2_555
C51 H28B 3.1511 no . 1_545
C51 H42 3.1360 no . 3_565
C51 H43 3.4420 no . 3_565
C52 H28A 3.4316 no . .
C52 H28B 3.3173 no . 1_545
C52 H42 2.9513 no . 3_565
C53 H7 3.5940 no . .
C53 H28B 3.3134 no . 1_545
C53 H28C 3.3333 no . 1_545
C53 H37 3.1671 no . 3_565
C53 H58C 3.3975 no . 3_565
C54 H28B 3.1501 no . 1_545
C54 H28C 3.4115 no . 1_545
C55 H22 3.3266 no . 3_565
C55 H23 3.2799 no . 3_565
C55 H58C 3.0686 no . 3_565
C56 H22 2.7488 no . 3_565
C56 H23 3.3644 no . 3_565
C56 H58B 3.4006 no . 3_565
C56 H58C 3.2193 no . 3_565
C58 H12 2.9126 no . 3_465
C58 H22 3.5983 no . .
C58 H53 3.1683 no . 3_465
C59 H42 3.3991 no . 3_565
C59 H43 2.8800 no . 3_565
C60 H28A 3.3475 no . .
C60 H35 2.8832 no . 4_675
H4 O63 2.7426 no . 2_555
H4 C41 3.5981 no . 1_565
H4 C42 3.4255 no . 1_565
H4 C43 3.5862 no . 1_565
H4 C48 3.5569 no . .
H4 H30A 3.3853 no . 2_555
H4 H30B 3.5414 no . 2_555
H4 H60A 3.5408 no . 3_475
H4 H60C 3.3557 no . 3_475
H5 O63 3.3959 no . 2_555
H5 C13 3.5418 no . 4_685
H5 C14 3.5021 no . 4_685
H5 C30 3.5161 no . 2_555
H5 C50 3.3912 no . .
H5 H13 2.9863 no . 4_685
H5 H14 2.8910 no . 4_685
H5 H30A 3.5569 no . 2_555
H5 H30B 2.6784 no . 2_555
H5 H50 3.3259 no . .
H7 C23 3.1523 no . 3_575
H7 C53 3.5940 no . .
H7 H23 2.4968 no . 3_575
H7 H58C 3.1571 no . 3_565
H12 O64 3.2571 no . 3_575
H12 C21 3.2124 no . 3_575
H12 C22 2.9898 no . 3_575
H12 C29 3.3923 no . 3_575
H12 C58 2.9126 no . 3_565
H12 H22 2.8865 no . 3_575
H12 H58A 2.5260 no . 3_565
H12 H58B 3.0280 no . 3_565
H12 H58C 2.7098 no . 3_565
H13 O63 2.9140 no . 3_575
H13 O64 3.0627 no . 3_575
H13 C21 3.4775 no . 3_575
H13 C29 2.8588 no . 3_575
H13 C30 3.3439 no . 3_575
H13 C44 3.4638 no . 4_674
H13 C45 3.3106 no . 4_674
H13 H5 2.9863 no . 4_684
H13 H30B 2.7146 no . 3_575
H13 H44 3.2211 no . 4_674
H13 H45 2.9205 no . 4_674
H13 H58A 3.3755 no . 3_565
H14 O61 2.3231 no . 4_684
H14 C27 3.2502 no . 4_684
H14 H5 2.8910 no . 4_684
H14 H30A 3.5034 no . 3_565
H14 H30C 3.4096 no . 3_565
H14 H45 3.0409 no . 4_674
H14 H50 3.1919 no . 4_674
H15 O67 3.3329 no . 4_674
H15 H30C 3.0178 no . 3_565
H15 H43 3.2687 no . 2_554
H15 H50 3.1604 no . 4_674
H15 H60B 3.4372 no . 4_684
H20 O67 3.5467 no . 4_674
H20 C35 3.4592 no . .
H20 C43 3.1836 no . 2_554
H20 C44 3.0878 no . 2_554
H20 H35 3.2380 no . .
H20 H43 2.6913 no . 2_554
H20 H44 2.4955 no . 2_554
H20 H58A 3.4268 no . 1_565
H20 H60A 2.8762 no . 4_674
H22 O66 3.4637 no . .
H22 C31 2.7710 no . 3_465
H22 C32 3.3575 no . 3_465
H22 C55 3.3266 no . 3_465
H22 C56 2.7488 no . 3_465
H22 C58 3.5983 no . .
H22 H12 2.8865 no . 3_475
H22 H58B 2.9749 no . .
H23 O62 2.4861 no . 3_475
H23 C7 3.4035 no . 3_475
H23 C28 3.0722 no . 3_475
H23 C55 3.2799 no . 3_465
H23 C56 3.3644 no . 3_465
H23 H7 2.4968 no . 3_475
H23 H28C 2.6637 no . 3_475
H28A O68 2.8513 no . .
H28A C1 3.5139 no . 3_575
H28A C25 3.4454 no . 3_575
H28A C26 3.1702 no . 3_575
H28A C41 3.4914 no . 3_575
H28A C42 3.2165 no . 3_575
H28A C52 3.4316 no . .
H28A C60 3.3475 no . .
H28A H42 3.1078 no . 3_575
H28A H52 2.8714 no . .
H28A H60B 3.3880 no . .
H28A H60C 3.1658 no . .
H28B C42 3.0441 no . 3_575
H28B C43 3.5510 no . 3_575
H28B C49 2.9729 no . 1_565
H28B C50 2.9572 no . 1_565
H28B C51 3.1511 no . 1_565
H28B C52 3.3173 no . 1_565
H28B C53 3.3134 no . 1_565
H28B C54 3.1501 no . 1_565
H28B H42 2.5690 no . 3_575
H28B H43 3.5087 no . 3_575
H28B H50 3.3873 no . 1_565
H28C C23 3.2836 no . 3_575
H28C C24 3.5042 no . 3_575
H28C C25 3.0197 no . 3_575
H28C C26 3.2200 no . 3_575
H28C C39 3.2615 no . 3_575
H28C C40 3.2704 no . 3_575
H28C C42 3.3168 no . 3_575
H28C C53 3.3333 no . 1_565
H28C C54 3.4115 no . 1_565
H28C H23 2.6637 no . 3_575
H28C H37 3.1411 no . 3_575
H28C H42 2.8094 no . 3_575
H28C H53 3.5371 no . 1_565
H30A C14 3.5103 no . 3_465
H30A C45 3.2618 no . 2_544
H30A H4 3.3853 no . 2_544
H30A H5 3.5569 no . 2_544
H30A H14 3.5034 no . 3_465
H30A H45 2.3928 no . 2_544
H30A H50 2.8604 no . 2_544
H30B O67 3.3018 no . 2_544
H30B C5 3.4391 no . 2_544
H30B C13 3.1799 no . 3_475
H30B C50 3.4605 no . 2_544
H30B H4 3.5414 no . 2_544
H30B H5 2.6784 no . 2_544
H30B H13 2.7146 no . 3_475
H30B H34 3.1642 no . 3_465
H30B H50 2.7064 no . 2_544
H30C O67 3.5035 no . 2_544
H30C C14 3.1005 no . 3_465
H30C C15 2.8501 no . 3_465
H30C C16 3.2288 no . 3_465
H30C H14 3.4096 no . 3_465
H30C H15 3.0178 no . 3_465
H30C H34 2.8950 no . 3_465
H30C H45 3.5767 no . 2_544
H30C H50 2.9531 no . 2_544
H30C H58B 3.5007 no . .
H34 O67 2.9124 no . 4_674
H34 C12 3.4593 no . 1_545
H34 C17 3.4916 no . .
H34 C18 3.4731 no . .
H34 C30 3.3754 no . 3_565
H34 H30B 3.1642 no . 3_565
H34 H30C 2.8950 no . 3_565
H35 O67 2.9107 no . 4_674
H35 C20 3.3722 no . .
H35 C60 2.8832 no . 4_674
H35 H20 3.2380 no . .
H35 H60A 2.5542 no . 4_674
H35 H60B 2.3609 no . 4_674
H37 C53 3.1671 no . 3_465
H37 H28C 3.1411 no . 3_475
H37 H53 2.5121 no . 3_465
H42 O68 3.3680 no . 3_465
H42 C28 2.9900 no . 3_475
H42 C51 3.1360 no . 3_465
H42 C52 2.9513 no . 3_465
H42 C59 3.3991 no . 3_465
H42 H28A 3.1078 no . 3_475
H42 H28B 2.5690 no . 3_475
H42 H28C 2.8094 no . 3_475
H42 H52 2.8722 no . 3_465
H43 O63 3.4962 no . 2_545
H43 O67 2.9415 no . 3_465
H43 O68 3.1816 no . 3_465
H43 C51 3.4420 no . 3_465
H43 C59 2.8800 no . 3_465
H43 H15 3.2687 no . 2_545
H43 H20 2.6913 no . 2_545
H43 H28B 3.5087 no . 3_475
H43 H60A 3.1231 no . 3_465
H44 O63 3.2284 no . 2_545
H44 O65 2.6754 no . 2_555
H44 C20 3.0200 no . 2_545
H44 H13 3.2211 no . 4_675
H44 H20 2.4955 no . 2_545
H44 H58A 3.1467 no . 2_555
H44 H60B 3.5019 no . 3_475
H44 H60C 3.2599 no . 3_475
H45 C13 3.2652 no . 4_675
H45 C14 3.3346 no . 4_675
H45 C30 3.3241 no . 2_555
H45 H13 2.9205 no . 4_675
H45 H14 3.0409 no . 4_675
H45 H30A 2.3928 no . 2_555
H45 H30C 3.5767 no . 2_555
H45 H60C 3.1679 no . 3_475
H50 C5 3.5507 no . .
H50 C30 3.0101 no . 2_555
H50 H5 3.3259 no . .
H50 H14 3.1919 no . 4_675
H50 H15 3.1604 no . 4_675
H50 H28B 3.3873 no . 1_545
H50 H30A 2.8604 no . 2_555
H50 H30B 2.7064 no . 2_555
H50 H30C 2.9531 no . 2_555
H52 O62 3.4151 no . .
H52 C1 2.7797 no . 3_575
H52 C2 3.3605 no . 3_575
H52 C25 3.3504 no . 3_575
H52 C26 2.7823 no . 3_575
H52 C27 3.5557 no . .
H52 C28 3.5487 no . .
H52 H28A 2.8714 no . .
H52 H42 2.8722 no . 3_565
H53 O66 2.5616 no . 3_565
H53 C25 3.3513 no . 3_575
H53 C26 3.4331 no . 3_575
H53 C37 3.4256 no . 3_565
H53 C58 3.1683 no . 3_565
H53 H28C 3.5371 no . 1_545
H53 H37 2.5121 no . 3_565
H53 H58C 2.7567 no . 3_565
H58A C12 3.0001 no . 3_465
H58A C13 3.4636 no . 3_465
H58A C19 2.9817 no . 1_545
H58A C20 2.9620 no . 1_545
H58A C21 3.0861 no . 1_545
H58A C22 3.2439 no . 1_545
H58A C23 3.2692 no . 1_545
H58A C24 3.1536 no . 1_545
H58A H12 2.5260 no . 3_465
H58A H13 3.3755 no . 3_465
H58A H20 3.4268 no . 1_545
H58A H44 3.1467 no . 2_544
H58B O64 2.9657 no . .
H58B C11 3.4516 no . 3_465
H58B C12 3.0959 no . 3_465
H58B C22 3.4793 no . .
H58B C56 3.4006 no . 3_465
H58B H12 3.0280 no . 3_465
H58B H22 2.9749 no . .
H58B H30C 3.5007 no . .
H58C C9 3.2521 no . 3_465
H58C C10 3.2078 no . 3_465
H58C C11 3.4927 no . 3_465
H58C C12 3.1761 no . 3_465
H58C C23 3.4496 no . 1_545
H58C C24 3.5728 no . 1_545
H58C C53 3.3975 no . 3_465
H58C C55 3.0686 no . 3_465
H58C C56 3.2193 no . 3_465
H58C H7 3.1571 no . 3_465
H58C H12 2.7098 no . 3_465
H58C H53 2.7567 no . 3_465
H60A O63 2.5715 no . 4_675
H60A O65 3.1032 no . 4_675
H60A C20 3.4770 no . 4_675
H60A C29 3.2394 no . 4_675
H60A C35 3.4242 no . 4_675
H60A H4 3.5408 no . 3_575
H60A H20 2.8762 no . 4_675
H60A H35 2.5542 no . 4_675
H60A H43 3.1231 no . 3_565
H60B O61 3.3265 no . .
H60B O65 3.1731 no . 4_675
H60B C35 3.2999 no . 4_675
H60B C44 3.4545 no . 3_575
H60B H15 3.4372 no . 4_685
H60B H28A 3.3880 no . .
H60B H35 2.3609 no . 4_675
H60B H44 3.5019 no . 3_575
H60C O63 3.4043 no . 4_675
H60C O65 3.5413 no . 4_675
H60C C41 3.4912 no . 3_575
H60C C42 3.5426 no . 3_575
H60C C43 3.2904 no . 3_575
H60C C44 2.9070 no . 3_575
H60C C45 2.8375 no . 3_575
H60C C46 3.1664 no . 3_575
H60C H4 3.3557 no . 3_575
H60C H28A 3.1658 no . .
H60C H44 3.2599 no . 3_575
H60C H45 3.1679 no . 3_575

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

#==============================================================================
# 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
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethyl acetate'
_chemical_name_systematic        octadehydrotribenzo[14]annulene
_chemical_compound_source        'ethyl acetate'
