# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_yt1304a
_database_code_depnum_ccdc_archive 'CCDC 1028494'
_audit_update_record             
;
2015-07-17 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C40 H52 O5'
_chemical_formula_moiety         'C40 H52 O5'
_chemical_formula_weight         612.85
_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                   12.239(2)
_cell_length_b                   15.019(3)
_cell_length_c                   20.059(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.801(11)
_cell_angle_gamma                90.0000
_cell_volume                     3609.2(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34442
_cell_measurement_theta_min      3.69
_cell_measurement_theta_max      68.26
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328.00
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.892

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

_diffrn_ambient_temperature      123
_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 5.000
_diffrn_reflns_number            39286
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         3.690
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_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             6598
_reflns_number_gt                5486
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1096
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6598
_refine_ls_number_parameters     448
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0641P)²+0.5640P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(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
O1 O 0.41966(7) 0.91574(6) 0.94571(5) 0.0251(2) Uani 1 4 d . . .
O2 O 0.55818(7) 0.93293(6) 0.83015(5) 0.0254(2) Uani 1 4 d . . .
O3 O 0.27574(7) 1.02622(6) 0.83048(5) 0.0264(2) Uani 1 4 d . . .
O43 O 0.09599(10) 1.07421(8) 1.02108(6) 0.0473(3) Uani 1 4 d . . .
O44 O 0.35418(9) 1.15139(7) 0.69721(5) 0.0340(2) Uani 1 4 d . . .
C3 C 0.42077(11) 0.77895(9) 0.84588(7) 0.0231(3) Uani 1 4 d . . .
C4 C 0.27140(11) 1.11367(9) 0.85161(7) 0.0229(3) Uani 1 4 d . . .
C5 C 0.42963(11) 1.11680(9) 0.73759(7) 0.0249(3) Uani 1 4 d . . .
C6 C 0.47772(10) 0.90508(9) 0.77489(7) 0.0217(3) Uani 1 4 d . . .
C7 C 0.45222(11) 1.13523(9) 0.81326(7) 0.0250(3) Uani 1 4 d . . .
C8 C 0.32082(11) 0.87057(9) 0.92150(6) 0.0206(3) Uani 1 4 d . . .
C9 C 0.21700(11) 0.75881(9) 0.85044(7) 0.0225(3) Uani 1 4 d . . .
C10 C 0.33958(11) 0.80082(9) 0.72070(7) 0.0231(3) Uani 1 4 d . . .
C11 C 0.31862(10) 0.80193(9) 0.87464(6) 0.0202(3) Uani 1 4 d . . .
C12 C 0.22408(11) 0.89736(9) 0.94271(6) 0.0212(3) Uani 1 4 d . . .
C13 C 0.19057(11) 1.14125(9) 0.88707(7) 0.0248(3) Uani 1 4 d . . .
C14 C 0.35715(11) 1.25806(9) 0.86656(7) 0.0252(3) Uani 1 4 d . . .
C15 C 0.41600(10) 0.82817(9) 0.77894(7) 0.0211(3) Uani 1 4 d . . .
C16 C 0.31938(11) 0.84935(9) 0.66033(7) 0.0238(3) Uani 1 4 d . . .
C17 C 0.27641(11) 1.28891(9) 0.90105(7) 0.0266(3) Uani 1 4 d . . .
C18 C 0.37749(11) 0.92922(9) 0.66009(7) 0.0245(3) Uani 1 4 d . . .
C19 C 0.19429(11) 1.22902(9) 0.91100(7) 0.0261(3) Uani 1 4 d . . .
C20 C 0.13680(11) 1.04335(9) 0.97603(7) 0.0267(3) Uani 1 4 d . . .
C21 C 0.11849(11) 0.78364(9) 0.86976(7) 0.0243(3) Uani 1 4 d . . .
C22 C 0.12405(11) 0.85348(9) 0.91653(7) 0.0236(3) Uani 1 4 d . . .
C23 C 0.35711(11) 1.17118(9) 0.84241(7) 0.0231(3) Uani 1 4 d . . .
C24 C 0.10270(11) 1.07774(9) 0.90350(7) 0.0279(3) Uani 1 4 d . . .
C25 C 0.28252(13) 1.38508(10) 0.92824(9) 0.0343(4) Uani 1 4 d . . .
C26 C 0.45633(11) 0.95800(9) 0.71587(7) 0.0226(3) Uani 1 4 d . . .
C27 C 0.19923(12) 1.00251(10) 0.76897(7) 0.0301(3) Uani 1 4 d . . .
C28 C 0.28336(13) 0.82582(11) 0.53353(7) 0.0327(3) Uani 1 4 d . . .
C29 C 0.50766(12) 1.04961(9) 0.71426(7) 0.0265(3) Uani 1 4 d . . .
C30 C 0.23218(12) 0.82165(10) 0.59747(7) 0.0302(3) Uani 1 4 d . . .
C31 C 0.22844(12) 0.97410(9) 0.99244(7) 0.0267(3) Uani 1 4 d . . .
C32 C 0.48278(12) 0.87784(10) 1.00706(8) 0.0338(4) Uani 1 4 d . . .
C33 C 0.00662(12) 0.73905(12) 0.83950(8) 0.0396(4) Uani 1 4 d . . .
C34 C 0.66429(11) 0.89077(11) 0.83228(8) 0.0346(4) Uani 1 4 d . . .
C35 C 0.13312(13) 0.88641(14) 0.58909(9) 0.0475(5) Uani 1 4 d . . .
C36 C 0.18992(16) 0.72645(12) 0.60369(8) 0.0478(5) Uani 1 4 d . . .
C37 C 0.18736(17) 1.40745(13) 0.96302(12) 0.0640(6) Uani 1 4 d . . .
C38 C 0.2781(2) 1.44935(13) 0.86901(13) 0.0779(8) Uani 1 4 d . . .
C39 C 0.39243(17) 1.39836(15) 0.97827(14) 0.0827(8) Uani 1 4 d . . .
C40 C 0.0156(2) 0.6745(2) 0.78279(15) 0.0507(7) Uani 0.67 4 d . . 1
C41 C -0.0490(3) 0.7058(3) 0.89108(17) 0.0567(9) Uani 0.67 4 d . . 1
C42 C -0.0713(2) 0.8188(2) 0.79895(16) 0.0545(8) Uani 0.67 4 d . . 1
C43 C -0.0861(5) 0.7577(6) 0.8811(5) 0.066(2) Uani 0.33 4 d . . 2
C44 C -0.0280(5) 0.7429(5) 0.7712(3) 0.0545(16) Uani 0.33 4 d . . 2
C45 C 0.0276(4) 0.6266(3) 0.8617(3) 0.0423(13) Uani 0.33 4 d . . 2
H3A H 0.42324 0.71394 0.83815 0.0277 Uiso 1 4 calc R . .
H3B H 0.48928 0.79609 0.87887 0.0277 Uiso 1 4 calc R . .
H7A H 0.47784 1.07911 0.83735 0.0300 Uiso 1 4 calc R . .
H7B H 0.51476 1.17816 0.82382 0.0300 Uiso 1 4 calc R . .
H9 H 0.21517 0.71061 0.81957 0.0270 Uiso 1 4 calc R . .
H10 H 0.29983 0.74684 0.72249 0.0277 Uiso 1 4 calc R . .
H14 H 0.41406 1.29773 0.85932 0.0302 Uiso 1 4 calc R . .
H18 H 0.36258 0.96524 0.62033 0.0294 Uiso 1 4 calc R . .
H19 H 0.13899 1.24836 0.9348 0.0313 Uiso 1 4 calc R . .
H22 H 0.05802 0.87145 0.93081 0.0283 Uiso 1 4 calc R . .
H24A H 0.03021 1.10904 0.89791 0.0335 Uiso 1 4 calc R . .
H24B H 0.09335 1.02697 0.87136 0.0335 Uiso 1 4 calc R . .
H27A H 0.1226 1.01297 0.7746 0.0361 Uiso 1 4 calc R . .
H27B H 0.2086 0.93943 0.75897 0.0361 Uiso 1 4 calc R . .
H27C H 0.21417 1.03892 0.73128 0.0361 Uiso 1 4 calc R . .
H28A H 0.22787 0.80643 0.49378 0.0393 Uiso 1 4 calc R . .
H28B H 0.34863 0.78659 0.53954 0.0393 Uiso 1 4 calc R . .
H28C H 0.30618 0.88709 0.52656 0.0393 Uiso 1 4 calc R . .
H29A H 0.51667 1.06394 0.66751 0.0317 Uiso 1 4 calc R . .
H29B H 0.58208 1.05143 0.74496 0.0317 Uiso 1 4 calc R . .
H31A H 0.22695 0.94892 1.03786 0.0321 Uiso 1 4 calc R . .
H31B H 0.30102 1.00472 0.99596 0.0321 Uiso 1 4 calc R . .
H32A H 0.51145 0.81947 0.99709 0.0406 Uiso 1 4 calc R . .
H32B H 0.43472 0.8709 1.04026 0.0406 Uiso 1 4 calc R . .
H32C H 0.5454 0.91717 1.02586 0.0406 Uiso 1 4 calc R . .
H34A H 0.65535 0.82599 0.83348 0.0416 Uiso 1 4 calc R . .
H34B H 0.71732 0.9102 0.87313 0.0416 Uiso 1 4 calc R . .
H34C H 0.69255 0.90738 0.79167 0.0416 Uiso 1 4 calc R . .
H35A H 0.15938 0.94722 0.58414 0.0570 Uiso 1 4 calc R . .
H35B H 0.09937 0.88306 0.62931 0.0570 Uiso 1 4 calc R . .
H35C H 0.07742 0.87026 0.54846 0.0570 Uiso 1 4 calc R . .
H36A H 0.1504 0.72347 0.64148 0.0574 Uiso 1 4 calc R . .
H36B H 0.25343 0.68533 0.61234 0.0574 Uiso 1 4 calc R . .
H36C H 0.13894 0.70973 0.56123 0.0574 Uiso 1 4 calc R . .
H37A H 0.19047 1.36838 1.0025 0.0767 Uiso 1 4 calc R . .
H37B H 0.11615 1.39883 0.93097 0.0767 Uiso 1 4 calc R . .
H37C H 0.19381 1.46963 0.97813 0.0767 Uiso 1 4 calc R . .
H38A H 0.28448 1.51062 0.88618 0.0935 Uiso 1 4 calc R . .
H38B H 0.20702 1.44215 0.83655 0.0935 Uiso 1 4 calc R . .
H38C H 0.33992 1.43665 0.84618 0.0935 Uiso 1 4 calc R . .
H39A H 0.39585 1.35823 1.01717 0.0992 Uiso 1 4 calc R . .
H39B H 0.39796 1.46018 0.99425 0.0992 Uiso 1 4 calc R . .
H39C H 0.45444 1.38525 0.95569 0.0992 Uiso 1 4 calc R . .
H40A H -0.05928 0.65512 0.76014 0.0761 Uiso 0.67 4 calc R . 1
H40B H 0.05968 0.62261 0.80192 0.0761 Uiso 0.67 4 calc R . 1
H40C H 0.0522 0.70396 0.74965 0.0761 Uiso 0.67 4 calc R . 1
H41A H -0.12261 0.68258 0.86951 0.0850 Uiso 0.67 4 calc R . 1
H41B H -0.05799 0.75419 0.9223 0.0850 Uiso 0.67 4 calc R . 1
H41C H -0.0044 0.65802 0.91654 0.0850 Uiso 0.67 4 calc R . 1
H42A H -0.03398 0.84509 0.76484 0.0817 Uiso 0.67 4 calc R . 1
H42B H -0.08295 0.86479 0.83148 0.0817 Uiso 0.67 4 calc R . 1
H42C H -0.14359 0.79429 0.77631 0.0817 Uiso 0.67 4 calc R . 1
H43A H -0.15041 0.7191 0.86449 0.0986 Uiso 0.33 4 calc R . 2
H43B H -0.10925 0.82019 0.8753 0.0986 Uiso 0.33 4 calc R . 2
H43C H -0.05655 0.74562 0.92938 0.0986 Uiso 0.33 4 calc R . 2
H44A H -0.09929 0.71146 0.75789 0.0817 Uiso 0.33 4 calc R . 2
H44B H 0.02782 0.71468 0.74934 0.0817 Uiso 0.33 4 calc R . 2
H44C H -0.03755 0.80522 0.75682 0.0817 Uiso 0.33 4 calc R . 2
H45A H 0.04919 0.62121 0.91139 0.0634 Uiso 0.33 4 calc R . 2
H45B H 0.08697 0.60228 0.8409 0.0634 Uiso 0.33 4 calc R . 2
H45C H -0.04164 0.59341 0.84538 0.0634 Uiso 0.33 4 calc R . 2



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_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 C8 1.3853(15) yes . .
O1 C32 1.4305(17) yes . .
O2 C6 1.3881(15) yes . .
O2 C34 1.4376(17) yes . .
O3 C4 1.3845(17) yes . .
O3 C27 1.4330(16) yes . .
O43 C20 1.211(2) yes . .
O44 C5 1.2136(16) yes . .
C3 C11 1.520(2) yes . .
C3 C15 1.523(2) yes . .
C4 C13 1.394(2) yes . .
C4 C23 1.400(2) yes . .
C5 C7 1.512(2) yes . .
C5 C29 1.527(2) yes . .
C6 C15 1.3916(19) yes . .
C6 C26 1.4054(19) yes . .
C7 C23 1.506(2) yes . .
C8 C11 1.3916(18) yes . .
C8 C12 1.397(2) yes . .
C9 C11 1.3982(18) yes . .
C9 C21 1.391(2) yes . .
C10 C15 1.4005(18) yes . .
C10 C16 1.3915(19) yes . .
C12 C22 1.3950(18) yes . .
C12 C31 1.5181(19) yes . .
C13 C19 1.4005(19) yes . .
C13 C24 1.523(2) yes . .
C14 C17 1.396(2) yes . .
C14 C23 1.3918(19) yes . .
C16 C18 1.3951(19) yes . .
C16 C30 1.5334(18) yes . .
C17 C19 1.393(2) yes . .
C17 C25 1.540(2) yes . .
C18 C26 1.3886(18) yes . .
C20 C24 1.5196(19) yes . .
C20 C31 1.5156(19) yes . .
C21 C22 1.400(2) yes . .
C21 C33 1.533(2) yes . .
C25 C37 1.513(3) yes . .
C25 C38 1.523(3) yes . .
C25 C39 1.518(3) yes . .
C26 C29 1.516(2) yes . .
C28 C30 1.539(2) yes . .
C30 C35 1.536(2) yes . .
C30 C36 1.534(2) yes . .
C33 C40 1.516(4) yes . .
C33 C41 1.439(4) yes . .
C33 C42 1.640(3) yes . .
C33 C43 1.564(9) yes . .
C33 C44 1.350(6) yes . .
C33 C45 1.752(5) yes . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C14 H14 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C22 H22 0.950 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C31 H31A 0.990 no . .
C31 H31B 0.990 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 . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C35 H35C 0.980 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 no . .
C37 H37A 0.980 no . .
C37 H37B 0.980 no . .
C37 H37C 0.980 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C38 H38C 0.980 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .
C41 H41A 0.980 no . .
C41 H41B 0.980 no . .
C41 H41C 0.980 no . .
C42 H42A 0.980 no . .
C42 H42B 0.980 no . .
C42 H42C 0.980 no . .
C43 H43A 0.980 no . .
C43 H43B 0.980 no . .
C43 H43C 0.980 no . .
C44 H44A 0.980 no . .
C44 H44B 0.980 no . .
C44 H44C 0.980 no . .
C45 H45A 0.980 no . .
C45 H45B 0.980 no . .
C45 H45C 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
C8 O1 C32 112.70(10) yes . . .
C6 O2 C34 112.33(11) yes . . .
C4 O3 C27 116.11(10) yes . . .
C11 C3 C15 109.76(10) yes . . .
O3 C4 C13 120.91(12) yes . . .
O3 C4 C23 117.92(13) yes . . .
C13 C4 C23 120.86(13) yes . . .
O44 C5 C7 123.35(13) yes . . .
O44 C5 C29 121.10(13) yes . . .
C7 C5 C29 115.55(11) yes . . .
O2 C6 C15 120.56(12) yes . . .
O2 C6 C26 118.80(12) yes . . .
C15 C6 C26 120.58(11) yes . . .
C5 C7 C23 117.29(11) yes . . .
O1 C8 C11 119.63(12) yes . . .
O1 C8 C12 119.08(11) yes . . .
C11 C8 C12 121.24(12) yes . . .
C11 C9 C21 122.64(13) yes . . .
C15 C10 C16 122.80(13) yes . . .
C3 C11 C8 121.39(11) yes . . .
C3 C11 C9 120.36(12) yes . . .
C8 C11 C9 118.07(12) yes . . .
C8 C12 C22 118.85(12) yes . . .
C8 C12 C31 120.05(12) yes . . .
C22 C12 C31 121.08(13) yes . . .
C4 C13 C19 118.54(13) yes . . .
C4 C13 C24 122.03(12) yes . . .
C19 C13 C24 119.36(13) yes . . .
C17 C14 C23 122.25(13) yes . . .
C3 C15 C6 122.06(11) yes . . .
C3 C15 C10 119.44(12) yes . . .
C6 C15 C10 118.21(13) yes . . .
C10 C16 C18 116.96(12) yes . . .
C10 C16 C30 122.91(12) yes . . .
C18 C16 C30 120.00(12) yes . . .
C14 C17 C19 117.46(13) yes . . .
C14 C17 C25 119.91(13) yes . . .
C19 C17 C25 122.61(14) yes . . .
C16 C18 C26 122.39(13) yes . . .
C13 C19 C17 122.17(14) yes . . .
O43 C20 C24 120.67(12) yes . . .
O43 C20 C31 120.04(12) yes . . .
C24 C20 C31 119.17(12) yes . . .
C9 C21 C22 117.50(12) yes . . .
C9 C21 C33 121.83(13) yes . . .
C22 C21 C33 120.64(13) yes . . .
C12 C22 C21 121.67(13) yes . . .
C4 C23 C7 119.32(12) yes . . .
C4 C23 C14 118.65(13) yes . . .
C7 C23 C14 121.74(12) yes . . .
C13 C24 C20 110.62(10) yes . . .
C17 C25 C37 112.67(14) yes . . .
C17 C25 C38 109.07(15) yes . . .
C17 C25 C39 109.24(13) yes . . .
C37 C25 C38 108.12(16) yes . . .
C37 C25 C39 109.13(17) yes . . .
C38 C25 C39 108.53(17) yes . . .
C6 C26 C18 118.80(12) yes . . .
C6 C26 C29 121.65(11) yes . . .
C18 C26 C29 119.22(12) yes . . .
C5 C29 C26 107.79(12) yes . . .
C16 C30 C28 109.92(12) yes . . .
C16 C30 C35 108.61(12) yes . . .
C16 C30 C36 112.05(12) yes . . .
C28 C30 C35 109.24(12) yes . . .
C28 C30 C36 107.88(13) yes . . .
C35 C30 C36 109.10(14) yes . . .
C12 C31 C20 116.96(11) yes . . .
C21 C33 C40 112.37(15) yes . . .
C21 C33 C41 112.48(17) yes . . .
C21 C33 C42 105.00(15) yes . . .
C21 C33 C43 113.4(3) yes . . .
C21 C33 C44 116.9(3) yes . . .
C21 C33 C45 104.34(18) yes . . .
C40 C33 C41 115.8(2) yes . . .
C40 C33 C42 102.67(18) yes . . .
C41 C33 C42 107.3(2) yes . . .
C43 C33 C44 115.0(4) yes . . .
C43 C33 C45 97.0(4) yes . . .
C44 C33 C45 107.4(4) yes . . .
C11 C3 H3A 109.709 no . . .
C11 C3 H3B 109.706 no . . .
C15 C3 H3A 109.720 no . . .
C15 C3 H3B 109.724 no . . .
H3A C3 H3B 108.197 no . . .
C5 C7 H7A 107.986 no . . .
C5 C7 H7B 107.982 no . . .
C23 C7 H7A 107.975 no . . .
C23 C7 H7B 107.978 no . . .
H7A C7 H7B 107.229 no . . .
C11 C9 H9 118.687 no . . .
C21 C9 H9 118.674 no . . .
C15 C10 H10 118.595 no . . .
C16 C10 H10 118.602 no . . .
C17 C14 H14 118.876 no . . .
C23 C14 H14 118.871 no . . .
C16 C18 H18 118.818 no . . .
C26 C18 H18 118.796 no . . .
C13 C19 H19 118.913 no . . .
C17 C19 H19 118.915 no . . .
C12 C22 H22 119.171 no . . .
C21 C22 H22 119.159 no . . .
C13 C24 H24A 109.522 no . . .
C13 C24 H24B 109.522 no . . .
C20 C24 H24A 109.521 no . . .
C20 C24 H24B 109.524 no . . .
H24A C24 H24B 108.087 no . . .
O3 C27 H27A 109.463 no . . .
O3 C27 H27B 109.467 no . . .
O3 C27 H27C 109.473 no . . .
H27A C27 H27B 109.474 no . . .
H27A C27 H27C 109.473 no . . .
H27B C27 H27C 109.477 no . . .
C30 C28 H28A 109.477 no . . .
C30 C28 H28B 109.473 no . . .
C30 C28 H28C 109.479 no . . .
H28A C28 H28B 109.466 no . . .
H28A C28 H28C 109.469 no . . .
H28B C28 H28C 109.463 no . . .
C5 C29 H29A 110.143 no . . .
C5 C29 H29B 110.156 no . . .
C26 C29 H29A 110.150 no . . .
C26 C29 H29B 110.147 no . . .
H29A C29 H29B 108.460 no . . .
C12 C31 H31A 108.051 no . . .
C12 C31 H31B 108.062 no . . .
C20 C31 H31A 108.054 no . . .
C20 C31 H31B 108.064 no . . .
H31A C31 H31B 107.276 no . . .
O1 C32 H32A 109.471 no . . .
O1 C32 H32B 109.469 no . . .
O1 C32 H32C 109.477 no . . .
H32A C32 H32B 109.464 no . . .
H32A C32 H32C 109.469 no . . .
H32B C32 H32C 109.478 no . . .
O2 C34 H34A 109.472 no . . .
O2 C34 H34B 109.480 no . . .
O2 C34 H34C 109.473 no . . .
H34A C34 H34B 109.471 no . . .
H34A C34 H34C 109.468 no . . .
H34B C34 H34C 109.463 no . . .
C30 C35 H35A 109.468 no . . .
C30 C35 H35B 109.478 no . . .
C30 C35 H35C 109.475 no . . .
H35A C35 H35B 109.478 no . . .
H35A C35 H35C 109.461 no . . .
H35B C35 H35C 109.468 no . . .
C30 C36 H36A 109.473 no . . .
C30 C36 H36B 109.471 no . . .
C30 C36 H36C 109.478 no . . .
H36A C36 H36B 109.468 no . . .
H36A C36 H36C 109.468 no . . .
H36B C36 H36C 109.470 no . . .
C25 C37 H37A 109.470 no . . .
C25 C37 H37B 109.474 no . . .
C25 C37 H37C 109.473 no . . .
H37A C37 H37B 109.470 no . . .
H37A C37 H37C 109.468 no . . .
H37B C37 H37C 109.471 no . . .
C25 C38 H38A 109.475 no . . .
C25 C38 H38B 109.479 no . . .
C25 C38 H38C 109.477 no . . .
H38A C38 H38B 109.466 no . . .
H38A C38 H38C 109.463 no . . .
H38B C38 H38C 109.467 no . . .
C25 C39 H39A 109.471 no . . .
C25 C39 H39B 109.468 no . . .
C25 C39 H39C 109.473 no . . .
H39A C39 H39B 109.474 no . . .
H39A C39 H39C 109.473 no . . .
H39B C39 H39C 109.468 no . . .
C33 C40 H40A 109.467 no . . .
C33 C40 H40B 109.471 no . . .
C33 C40 H40C 109.471 no . . .
H40A C40 H40B 109.471 no . . .
H40A C40 H40C 109.475 no . . .
H40B C40 H40C 109.473 no . . .
C33 C41 H41A 109.469 no . . .
C33 C41 H41B 109.472 no . . .
C33 C41 H41C 109.466 no . . .
H41A C41 H41B 109.479 no . . .
H41A C41 H41C 109.469 no . . .
H41B C41 H41C 109.472 no . . .
C33 C42 H42A 109.470 no . . .
C33 C42 H42B 109.471 no . . .
C33 C42 H42C 109.473 no . . .
H42A C42 H42B 109.470 no . . .
H42A C42 H42C 109.477 no . . .
H42B C42 H42C 109.467 no . . .
C33 C43 H43A 109.472 no . . .
C33 C43 H43B 109.462 no . . .
C33 C43 H43C 109.469 no . . .
H43A C43 H43B 109.473 no . . .
H43A C43 H43C 109.478 no . . .
H43B C43 H43C 109.473 no . . .
C33 C44 H44A 109.470 no . . .
C33 C44 H44B 109.474 no . . .
C33 C44 H44C 109.465 no . . .
H44A C44 H44B 109.476 no . . .
H44A C44 H44C 109.475 no . . .
H44B C44 H44C 109.467 no . . .
C33 C45 H45A 109.471 no . . .
C33 C45 H45B 109.475 no . . .
C33 C45 H45C 109.478 no . . .
H45A C45 H45B 109.462 no . . .
H45A C45 H45C 109.470 no . . .
H45B C45 H45C 109.471 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
C32 O1 C8 C11 -91.99(13) no . . . .
C32 O1 C8 C12 90.52(13) no . . . .
C34 O2 C6 C15 85.48(14) no . . . .
C34 O2 C6 C26 -97.27(13) no . . . .
C27 O3 C4 C13 81.05(15) no . . . .
C27 O3 C4 C23 -105.28(12) no . . . .
C11 C3 C15 C6 101.03(13) no . . . .
C11 C3 C15 C10 -72.69(14) no . . . .
C15 C3 C11 C8 -93.69(12) no . . . .
C15 C3 C11 C9 81.28(14) no . . . .
O3 C4 C13 C19 176.01(9) no . . . .
O3 C4 C13 C24 -0.81(18) no . . . .
O3 C4 C23 C7 -2.76(17) no . . . .
O3 C4 C23 C14 -176.71(9) no . . . .
C13 C4 C23 C7 170.92(10) no . . . .
C13 C4 C23 C14 -3.03(18) no . . . .
C23 C4 C13 C19 2.52(18) no . . . .
C23 C4 C13 C24 -174.30(10) no . . . .
O44 C5 C7 C23 21.76(19) no . . . .
O44 C5 C29 C26 -88.80(15) no . . . .
C7 C5 C29 C26 90.31(12) no . . . .
C29 C5 C7 C23 -157.33(10) no . . . .
O2 C6 C15 C3 9.13(19) no . . . .
O2 C6 C15 C10 -177.07(10) no . . . .
O2 C6 C26 C18 178.68(10) no . . . .
O2 C6 C26 C29 -7.94(19) no . . . .
C15 C6 C26 C18 -4.1(2) no . . . .
C15 C6 C26 C29 169.30(11) no . . . .
C26 C6 C15 C3 -168.06(11) no . . . .
C26 C6 C15 C10 5.73(19) no . . . .
C5 C7 C23 C4 75.56(15) no . . . .
C5 C7 C23 C14 -110.68(13) no . . . .
O1 C8 C11 C3 -3.86(17) no . . . .
O1 C8 C11 C9 -178.94(9) no . . . .
O1 C8 C12 C22 178.01(9) no . . . .
O1 C8 C12 C31 -0.91(17) no . . . .
C11 C8 C12 C22 0.56(18) no . . . .
C11 C8 C12 C31 -178.35(10) no . . . .
C12 C8 C11 C3 173.57(10) no . . . .
C12 C8 C11 C9 -1.51(18) no . . . .
C11 C9 C21 C22 -1.46(19) no . . . .
C11 C9 C21 C33 176.41(11) no . . . .
C21 C9 C11 C3 -173.14(11) no . . . .
C21 C9 C11 C8 2.00(19) no . . . .
C15 C10 C16 C18 -1.4(2) no . . . .
C15 C10 C16 C30 -177.31(12) no . . . .
C16 C10 C15 C3 170.95(12) no . . . .
C16 C10 C15 C6 -3.0(2) no . . . .
C8 C12 C22 C21 -0.01(19) no . . . .
C8 C12 C31 C20 134.45(12) no . . . .
C22 C12 C31 C20 -44.44(17) no . . . .
C31 C12 C22 C21 178.89(10) no . . . .
C4 C13 C19 C17 -0.62(18) no . . . .
C4 C13 C24 C20 98.41(14) no . . . .
C19 C13 C24 C20 -78.39(14) no . . . .
C24 C13 C19 C17 176.30(10) no . . . .
C17 C14 C23 C4 1.66(18) no . . . .
C17 C14 C23 C7 -172.14(11) no . . . .
C23 C14 C17 C19 0.18(18) no . . . .
C23 C14 C17 C25 178.41(10) no . . . .
C10 C16 C18 C26 3.1(2) no . . . .
C10 C16 C30 C28 -132.29(13) no . . . .
C10 C16 C30 C35 108.25(14) no . . . .
C10 C16 C30 C36 -12.34(19) no . . . .
C18 C16 C30 C28 51.87(17) no . . . .
C18 C16 C30 C35 -67.59(16) no . . . .
C18 C16 C30 C36 171.81(12) no . . . .
C30 C16 C18 C26 179.23(12) no . . . .
C14 C17 C19 C13 -0.72(18) no . . . .
C14 C17 C25 C37 178.96(11) no . . . .
C14 C17 C25 C38 58.90(15) no . . . .
C14 C17 C25 C39 -59.58(17) no . . . .
C19 C17 C25 C37 -2.90(18) no . . . .
C19 C17 C25 C38 -122.97(13) no . . . .
C19 C17 C25 C39 118.56(13) no . . . .
C25 C17 C19 C13 -178.89(11) no . . . .
C16 C18 C26 C6 -0.5(2) no . . . .
C16 C18 C26 C29 -174.05(12) no . . . .
O43 C20 C24 C13 101.42(14) no . . . .
O43 C20 C31 C12 139.85(13) no . . . .
C24 C20 C31 C12 -44.22(17) no . . . .
C31 C20 C24 C13 -74.48(14) no . . . .
C9 C21 C22 C12 0.44(19) no . . . .
C9 C21 C33 C40 -6.00(19) no . . . .
C9 C21 C33 C41 126.80(14) no . . . .
C9 C21 C33 C42 -116.85(13) no . . . .
C9 C21 C33 C43 164.58(12) no . . . .
C9 C21 C33 C44 -58.11(19) no . . . .
C9 C21 C33 C45 60.26(16) no . . . .
C22 C21 C33 C40 171.80(11) no . . . .
C22 C21 C33 C41 -55.39(18) no . . . .
C22 C21 C33 C42 60.96(16) no . . . .
C22 C21 C33 C43 -17.62(19) no . . . .
C22 C21 C33 C44 119.69(15) no . . . .
C22 C21 C33 C45 -121.94(13) no . . . .
C33 C21 C22 C12 -177.46(11) no . . . .
C6 C26 C29 C5 -88.28(14) no . . . .
C18 C26 C29 C5 85.06(15) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 O2 3.1498(15) no . .
O1 O3 3.0876(13) no . .
O1 C3 2.8709(17) no . .
O1 C15 3.5862(18) no . .
O1 C31 2.8321(19) no . .
O2 C3 2.9143(17) no . .
O2 C5 3.5148(16) no . .
O2 C7 3.2937(17) no . .
O2 C29 2.8756(17) no . .
O3 O44 3.5569(15) no . .
O3 C5 3.2102(18) no . .
O3 C6 3.4339(17) no . .
O3 C7 2.7875(17) no . .
O3 C8 2.9480(16) no . .
O3 C11 3.4954(17) no . .
O3 C12 3.1298(17) no . .
O3 C24 2.9151(18) no . .
O3 C31 3.5030(19) no . .
O43 C13 3.294(2) no . .
O43 C19 3.580(2) no . .
O44 C4 3.4961(19) no . .
O44 C18 3.4434(18) no . .
O44 C23 2.9206(18) no . .
O44 C26 3.1541(18) no . .
O44 C27 3.4329(19) no . .
C3 C32 3.497(2) no . .
C3 C34 3.480(2) no . .
C4 C5 3.286(2) no . .
C4 C17 2.809(2) no . .
C4 C20 3.426(2) no . .
C5 C6 3.292(2) no . .
C5 C14 3.594(2) no . .
C5 C18 3.218(2) no . .
C5 C27 3.467(2) no . .
C6 C7 3.569(2) no . .
C6 C11 3.433(2) no . .
C6 C16 2.8134(18) no . .
C7 C26 3.308(2) no . .
C8 C15 3.362(2) no . .
C8 C21 2.8040(19) no . .
C9 C10 3.319(2) no . .
C9 C12 2.7745(19) no . .
C9 C15 3.241(2) no . .
C9 C40 2.855(3) no . .
C9 C42 3.583(3) no . .
C9 C44 3.102(6) no . .
C9 C45 3.096(5) no . .
C10 C11 3.150(2) no . .
C10 C26 2.771(2) no . .
C10 C35 3.504(2) no . .
C10 C36 2.890(2) no . .
C11 C22 2.792(2) no . .
C11 C32 3.1951(19) no . .
C12 C24 3.1124(19) no . .
C12 C32 3.1788(19) no . .
C13 C14 2.783(2) no . .
C13 C27 3.173(2) no . .
C13 C31 3.253(2) no . .
C14 C38 3.035(3) no . .
C14 C39 3.042(3) no . .
C15 C18 2.784(2) no . .
C15 C34 3.1516(18) no . .
C18 C27 3.562(2) no . .
C18 C28 2.998(2) no . .
C18 C35 3.106(2) no . .
C19 C20 3.217(2) no . .
C19 C23 2.782(2) no . .
C19 C37 2.883(2) no . .
C19 C39 3.582(3) no . .
C20 C22 3.083(2) no . .
C22 C24 3.384(2) no . .
C22 C41 3.037(4) no . .
C22 C42 3.040(3) no . .
C22 C43 2.905(7) no . .
C22 C44 3.536(6) no . .
C23 C27 3.340(2) no . .
C24 C27 3.355(2) no . .
C26 C27 3.585(2) no . .
C26 C34 3.2433(19) no . .
C31 C32 3.390(2) no . .
O1 C32 3.3871(18) no . 3_677
O43 O43 3.2237(17) no . 3_577
O43 C20 3.3624(19) no . 3_577
O43 C22 3.373(2) no . 3_577
O43 C43 3.215(9) no . 3_577
C7 C32 3.534(2) no . 3_677
C14 C32 3.521(2) no . 3_677
C20 O43 3.3624(19) no . 3_577
C22 O43 3.373(2) no . 3_577
C23 C32 3.328(2) no . 3_677
C32 O1 3.3871(18) no . 3_677
C32 C7 3.534(2) no . 3_677
C32 C14 3.521(2) no . 3_677
C32 C23 3.328(2) no . 3_677
C43 O43 3.215(9) no . 3_577
O1 H3B 2.4940 no . .
O1 H7A 3.4475 no . .
O1 H31A 3.3182 no . .
O1 H31B 2.3471 no . .
O2 H3B 2.4954 no . .
O2 H7A 2.4220 no . .
O2 H29B 2.5254 no . .
O3 H7A 2.5746 no . .
O3 H24B 2.5306 no . .
O3 H31B 3.2860 no . .
O43 H19 3.2382 no . .
O43 H22 3.5248 no . .
O43 H24A 2.4924 no . .
O43 H24B 3.0796 no . .
O43 H31A 2.4500 no . .
O43 H31B 2.8560 no . .
O44 H7A 3.1033 no . .
O44 H7B 2.9038 no . .
O44 H18 3.2047 no . .
O44 H27C 2.5953 no . .
O44 H29A 2.5533 no . .
O44 H29B 3.1398 no . .
C3 H9 2.6684 no . .
C3 H10 2.6553 no . .
C3 H32A 3.0700 no . .
C3 H34A 3.0159 no . .
C4 H7A 2.6515 no . .
C4 H7B 3.2862 no . .
C4 H14 3.2564 no . .
C4 H19 3.2571 no . .
C4 H24A 3.2714 no . .
C4 H24B 2.6371 no . .
C4 H27A 2.6152 no . .
C4 H27B 3.2106 no . .
C4 H27C 2.6240 no . .
C4 H31B 3.2808 no . .
C5 H18 3.2554 no . .
C5 H27C 2.8638 no . .
C6 H3A 3.2622 no . .
C6 H3B 2.6323 no . .
C6 H7A 2.8984 no . .
C6 H10 3.2492 no . .
C6 H18 3.2599 no . .
C6 H27B 3.2842 no . .
C6 H29A 3.3135 no . .
C6 H29B 2.6715 no . .
C6 H34A 2.5443 no . .
C6 H34B 3.1819 no . .
C6 H34C 2.5817 no . .
C7 H14 2.6842 no . .
C7 H27C 3.3652 no . .
C7 H29A 3.3554 no . .
C7 H29B 2.6225 no . .
C8 H3A 3.2799 no . .
C8 H3B 2.6371 no . .
C8 H9 3.2470 no . .
C8 H22 3.2597 no . .
C8 H27B 3.4283 no . .
C8 H31A 3.0412 no . .
C8 H31B 2.5489 no . .
C8 H32A 2.6238 no . .
C8 H32B 2.5019 no . .
C8 H32C 3.1738 no . .
C9 H3A 2.6722 no . .
C9 H3B 3.3115 no . .
C9 H10 2.9514 no . .
C9 H22 3.2450 no . .
C9 H27B 3.2648 no . .
C9 H40B 2.8412 no . .
C9 H40C 2.6770 no . .
C9 H41C 3.5862 no . .
C9 H42A 3.4504 no . .
C9 H44B 2.8270 no . .
C9 H44C 3.3652 no . .
C9 H45A 3.3182 no . .
C9 H45B 2.8234 no . .
C10 H3A 2.7045 no . .
C10 H3B 3.3242 no . .
C10 H9 3.0532 no . .
C10 H18 3.2346 no . .
C10 H27B 2.8278 no . .
C10 H35B 3.3652 no . .
C10 H36A 2.7804 no . .
C10 H36B 2.8120 no . .
C11 H10 3.1248 no . .
C11 H27B 3.1911 no . .
C11 H32A 3.0497 no . .
C11 H32B 3.4925 no . .
C12 H24B 2.7315 no . .
C12 H32B 2.9273 no . .
C13 H27A 2.9540 no . .
C13 H27C 3.5468 no . .
C13 H31B 3.0976 no . .
C14 H7A 3.1785 no . .
C14 H7B 2.5636 no . .
C14 H19 3.2432 no . .
C14 H38B 3.3061 no . .
C14 H38C 2.7149 no . .
C14 H39A 3.3210 no . .
C14 H39C 2.7189 no . .
C15 H9 3.2623 no . .
C15 H27B 2.9967 no . .
C15 H34A 2.9100 no . .
C15 H34C 3.5472 no . .
C16 H27B 2.9463 no . .
C16 H27C 3.5411 no . .
C16 H28A 3.3616 no . .
C16 H28B 2.6911 no . .
C16 H28C 2.7147 no . .
C16 H35A 2.6658 no . .
C16 H35B 2.6849 no . .
C16 H35C 3.3444 no . .
C16 H36A 2.7703 no . .
C16 H36B 2.7072 no . .
C16 H36C 3.3808 no . .
C17 H37A 2.7472 no . .
C17 H37B 2.7229 no . .
C17 H37C 3.3792 no . .
C17 H38A 3.3465 no . .
C17 H38B 2.6912 no . .
C17 H38C 2.6625 no . .
C17 H39A 2.6932 no . .
C17 H39B 3.3447 no . .
C17 H39C 2.6581 no . .
C18 H10 3.2342 no . .
C18 H27B 3.1475 no . .
C18 H27C 3.1490 no . .
C18 H28B 3.1955 no . .
C18 H28C 2.7166 no . .
C18 H29A 2.6295 no . .
C18 H29B 3.2853 no . .
C18 H35A 2.8029 no . .
C18 H35B 3.4042 no . .
C19 H14 3.2426 no . .
C19 H24A 2.6708 no . .
C19 H24B 3.3114 no . .
C19 H37A 2.7905 no . .
C19 H37B 2.7814 no . .
C19 H38B 3.5491 no . .
C19 H39A 3.4983 no . .
C20 H19 3.1898 no . .
C20 H22 2.8391 no . .
C21 H27B 3.5542 no . .
C21 H40A 3.3671 no . .
C21 H40B 2.7962 no . .
C21 H40C 2.6637 no . .
C21 H41A 3.3173 no . .
C21 H41B 2.6273 no . .
C21 H41C 2.6980 no . .
C21 H42A 2.6752 no . .
C21 H42B 2.7164 no . .
C21 H42C 3.3717 no . .
C21 H43A 3.4116 no . .
C21 H43B 2.8652 no . .
C21 H43C 2.7191 no . .
C21 H44A 3.2967 no . .
C21 H44B 2.6537 no . .
C21 H44C 2.6673 no . .
C21 H45A 2.7673 no . .
C21 H45B 2.7950 no . .
C21 H45C 3.4425 no . .
C22 H9 3.2431 no . .
C22 H24B 2.7591 no . .
C22 H31A 2.8827 no . .
C22 H31B 3.3133 no . .
C22 H41B 2.7030 no . .
C22 H41C 3.3301 no . .
C22 H42A 3.2569 no . .
C22 H42B 2.7549 no . .
C22 H43B 2.8497 no . .
C22 H43C 2.7945 no . .
C22 H44C 3.4797 no . .
C23 H27C 3.2218 no . .
C24 H19 2.6541 no . .
C24 H22 3.2127 no . .
C24 H27A 2.8193 no . .
C24 H31A 3.4122 no . .
C24 H31B 2.9483 no . .
C25 H14 2.6710 no . .
C25 H19 2.7229 no . .
C26 H7A 3.0089 no . .
C26 H27B 3.3301 no . .
C26 H27C 3.2758 no . .
C26 H34C 3.0741 no . .
C27 H7A 3.5943 no . .
C27 H24B 2.6685 no . .
C27 H35B 3.3406 no . .
C28 H18 2.7687 no . .
C28 H35A 2.6995 no . .
C28 H35B 3.3571 no . .
C28 H35C 2.6826 no . .
C28 H36A 3.3378 no . .
C28 H36B 2.7060 no . .
C28 H36C 2.6219 no . .
C29 H7A 2.6065 no . .
C29 H7B 2.9132 no . .
C29 H18 2.6344 no . .
C29 H34C 3.2646 no . .
C30 H10 2.7180 no . .
C30 H18 2.6662 no . .
C31 H22 2.6834 no . .
C31 H24A 3.4216 no . .
C31 H24B 2.7605 no . .
C31 H32B 2.9505 no . .
C32 H3B 2.8652 no . .
C32 H31A 3.4808 no . .
C32 H31B 2.9029 no . .
C33 H9 2.6971 no . .
C33 H22 2.6895 no . .
C34 H3B 2.8813 no . .
C34 H29B 3.0302 no . .
C35 H18 2.9935 no . .
C35 H27B 3.4368 no . .
C35 H28A 2.7110 no . .
C35 H28B 3.3563 no . .
C35 H28C 2.6732 no . .
C35 H36A 2.6546 no . .
C35 H36B 3.3504 no . .
C35 H36C 2.7157 no . .
C36 H10 2.5041 no . .
C36 H28A 2.6340 no . .
C36 H28B 2.6957 no . .
C36 H28C 3.3376 no . .
C36 H35A 3.3508 no . .
C36 H35B 2.6940 no . .
C36 H35C 2.6766 no . .
C37 H19 2.4986 no . .
C37 H38A 2.6342 no . .
C37 H38B 2.6485 no . .
C37 H38C 3.3107 no . .
C37 H39A 2.6652 no . .
C37 H39B 2.6462 no . .
C37 H39C 3.3187 no . .
C38 H14 2.8504 no . .
C38 H37A 3.3125 no . .
C38 H37B 2.6563 no . .
C38 H37C 2.6213 no . .
C38 H39A 3.3212 no . .
C38 H39B 2.6424 no . .
C38 H39C 2.6595 no . .
C39 H14 2.8819 no . .
C39 H37A 2.6533 no . .
C39 H37B 3.3198 no . .
C39 H37C 2.6556 no . .
C39 H38A 2.6462 no . .
C39 H38B 3.3203 no . .
C39 H38C 2.6584 no . .
C40 H9 2.4632 no . .
C40 H41A 2.6656 no . .
C40 H41B 3.3326 no . .
C40 H41C 2.7545 no . .
C40 H42A 2.6409 no . .
C40 H42B 3.3257 no . .
C40 H42C 2.6357 no . .
C41 H22 2.8485 no . .
C41 H40A 2.7128 no . .
C41 H40B 2.7393 no . .
C41 H40C 3.3199 no . .
C41 H42A 3.3186 no . .
C41 H42B 2.6646 no . .
C41 H42C 2.7047 no . .
C42 H22 2.9006 no . .
C42 H40A 2.5924 no . .
C42 H40B 3.3497 no . .
C42 H40C 2.6175 no . .
C42 H41A 2.6359 no . .
C42 H41B 2.6317 no . .
C42 H41C 3.3582 no . .
C43 H22 2.5105 no . .
C43 H44A 2.5394 no . .
C43 H44B 3.2933 no . .
C43 H44C 2.7705 no . .
C43 H45A 2.6272 no . .
C43 H45B 3.3587 no . .
C43 H45C 2.6565 no . .
C44 H9 2.9749 no . .
C44 H43A 2.6496 no . .
C44 H43B 2.7472 no . .
C44 H43C 3.2625 no . .
C44 H45A 3.3242 no . .
C44 H45B 2.7544 no . .
C44 H45C 2.7169 no . .
C45 H9 2.8935 no . .
C45 H43A 2.5939 no . .
C45 H43B 3.3940 no . .
C45 H43C 2.5823 no . .
C45 H44A 2.6555 no . .
C45 H44B 2.6145 no . .
C45 H44C 3.4023 no . .
H3A H9 2.4976 no . .
H3A H10 2.5445 no . .
H3A H32A 3.5262 no . .
H3A H34A 3.3196 no . .
H3B H9 3.5616 no . .
H3B H10 3.5760 no . .
H3B H32A 2.3573 no . .
H3B H32C 3.4123 no . .
H3B H34A 2.4328 no . .
H3B H34B 3.2971 no . .
H7A H14 3.4243 no . .
H7A H27C 3.5350 no . .
H7A H29A 3.5420 no . .
H7A H29B 2.4903 no . .
H7B H14 2.3685 no . .
H7B H29A 3.5783 no . .
H7B H29B 2.7087 no . .
H9 H10 2.4468 no . .
H9 H36A 3.5026 no . .
H9 H40A 3.4293 no . .
H9 H40B 2.2843 no . .
H9 H40C 2.1934 no . .
H9 H44B 2.4340 no . .
H9 H44C 3.4026 no . .
H9 H45A 3.2942 no . .
H9 H45B 2.3594 no . .
H10 H27B 3.2378 no . .
H10 H35B 3.4384 no . .
H10 H36A 2.2120 no . .
H10 H36B 2.3547 no . .
H10 H36C 3.4707 no . .
H10 H40C 3.2514 no . .
H10 H44B 3.5127 no . .
H14 H38B 3.2956 no . .
H14 H38C 2.2690 no . .
H14 H39A 3.3450 no . .
H14 H39C 2.3061 no . .
H18 H27C 3.3362 no . .
H18 H28B 3.1211 no . .
H18 H28C 2.2047 no . .
H18 H29A 2.4330 no . .
H18 H29B 3.5207 no . .
H18 H35A 2.4590 no . .
H18 H35B 3.4886 no . .
H19 H24A 2.5091 no . .
H19 H24B 3.5633 no . .
H19 H37A 2.2673 no . .
H19 H37B 2.2765 no . .
H19 H37C 3.4657 no . .
H22 H24B 2.6974 no . .
H22 H31A 2.9023 no . .
H22 H41B 2.2467 no . .
H22 H41C 3.2942 no . .
H22 H42A 3.3128 no . .
H22 H42B 2.3559 no . .
H22 H43A 3.4820 no . .
H22 H43B 2.2563 no . .
H22 H43C 2.3499 no . .
H22 H44C 3.5872 no . .
H24A H27A 3.2592 no . .
H24B H27A 2.0551 no . .
H24B H27B 3.1782 no . .
H24B H27C 3.4370 no . .
H24B H31B 3.1968 no . .
H24B H42B 3.2439 no . .
H27A H35B 3.4702 no . .
H27A H42A 3.1488 no . .
H27B H35A 3.4366 no . .
H27B H35B 2.8011 no . .
H27B H42A 3.3134 no . .
H27C H35A 3.2012 no . .
H27C H35B 3.2345 no . .
H28A H35A 3.0134 no . .
H28A H35B 3.5968 no . .
H28A H35C 2.5176 no . .
H28A H36A 3.5182 no . .
H28A H36B 2.9593 no . .
H28A H36C 2.3931 no . .
H28B H35A 3.5823 no . .
H28B H35C 3.5877 no . .
H28B H36B 2.5493 no . .
H28B H36C 2.9265 no . .
H28C H35A 2.4952 no . .
H28C H35B 3.5765 no . .
H28C H35C 2.9323 no . .
H28C H36C 3.5144 no . .
H29B H34B 3.4796 no . .
H29B H34C 2.6208 no . .
H31A H32B 2.7913 no . .
H31B H32B 2.6291 no . .
H31B H32C 3.2094 no . .
H35A H36A 3.5609 no . .
H35A H36C 3.5986 no . .
H35B H36A 2.4764 no . .
H35B H36B 3.5711 no . .
H35B H36C 3.0244 no . .
H35B H42A 3.4920 no . .
H35B H44C 3.5312 no . .
H35C H36A 2.9083 no . .
H35C H36B 3.5872 no . .
H35C H36C 2.5232 no . .
H36A H40C 2.7027 no . .
H36A H44B 2.8769 no . .
H37A H38A 3.5256 no . .
H37A H38B 3.5531 no . .
H37A H39A 2.4750 no . .
H37A H39B 2.9238 no . .
H37A H39C 3.5530 no . .
H37B H38A 2.9372 no . .
H37B H38B 2.4716 no . .
H37B H38C 3.5526 no . .
H37B H39A 3.5579 no . .
H37B H39B 3.5447 no . .
H37C H38A 2.4185 no . .
H37C H38B 2.9068 no . .
H37C H38C 3.5191 no . .
H37C H39A 2.9555 no . .
H37C H39B 2.4570 no . .
H37C H39C 3.5455 no . .
H38A H39A 3.5405 no . .
H38A H39B 2.4434 no . .
H38A H39C 2.9377 no . .
H38B H39B 3.5379 no . .
H38B H39C 3.5568 no . .
H38C H39A 3.5580 no . .
H38C H39B 2.9305 no . .
H38C H39C 2.4751 no . .
H40A H41A 2.5058 no . .
H40A H41B 3.5740 no . .
H40A H41C 3.0713 no . .
H40A H42A 2.8694 no . .
H40A H42B 3.4954 no . .
H40A H42C 2.3824 no . .
H40B H41A 2.9772 no . .
H40B H41C 2.6308 no . .
H40B H42A 3.5614 no . .
H40B H42C 3.5467 no . .
H40C H41A 3.5446 no . .
H40C H42A 2.4145 no . .
H40C H42B 3.5179 no . .
H40C H42C 2.8970 no . .
H41A H42A 3.5318 no . .
H41A H42B 2.9083 no . .
H41A H42C 2.4859 no . .
H41B H42A 3.5079 no . .
H41B H42B 2.4380 no . .
H41B H42C 2.9632 no . .
H41C H42B 3.5789 no . .
H43A H44A 2.3503 no . .
H43A H44B 3.4869 no . .
H43A H44C 3.0766 no . .
H43A H45A 2.8415 no . .
H43A H45B 3.5078 no . .
H43A H45C 2.3857 no . .
H43B H44A 2.8889 no . .
H43B H44C 2.7058 no . .
H43B H45A 3.5555 no . .
H43B H45C 3.5846 no . .
H43C H44A 3.4108 no . .
H43C H45A 2.3425 no . .
H43C H45B 3.4850 no . .
H43C H45C 2.8678 no . .
H44A H45A 3.5116 no . .
H44A H45B 3.0175 no . .
H44A H45C 2.4929 no . .
H44B H45A 3.5010 no . .
H44B H45B 2.4906 no . .
H44B H45C 2.9019 no . .
O1 H31B 3.5842 no . 3_677
O1 H32C 2.5896 no . 3_677
O3 H32C 3.3524 no . 3_677
O3 H40A 3.4786 no . 2_556
O43 H22 2.4278 no . 3_577
O43 H34B 2.7920 no . 3_677
O43 H41B 2.8922 no . 3_577
O43 H42B 3.1312 no . 3_577
O43 H43B 2.5930 no . 3_577
O43 H43C 2.9562 no . 3_577
O44 H3A 3.0978 no . 2_656
O44 H3B 3.4523 no . 2_656
O44 H34A 2.6907 no . 2_656
O44 H41A 2.9140 no . 2_556
O44 H42C 3.4772 no . 2_556
O44 H43A 2.7428 no . 2_556
O44 H44A 3.5363 no . 2_556
C3 H29A 3.3423 no . 2_646
C4 H32C 3.0047 no . 3_677
C4 H40A 3.1259 no . 2_556
C4 H44A 3.0864 no . 2_556
C5 H3A 2.9662 no . 2_656
C5 H34A 3.5184 no . 2_656
C7 H32B 2.9821 no . 3_677
C7 H32C 3.3159 no . 3_677
C8 H28A 3.3373 no . 4_565
C8 H28B 3.3112 no . 4_565
C9 H28A 3.0147 no . 4_565
C10 H7B 2.8320 no . 2_646
C11 H28A 3.2679 no . 4_565
C11 H28B 3.5137 no . 4_565
C12 H28A 3.2250 no . 4_565
C12 H28B 3.5381 no . 4_565
C12 H36B 3.5705 no . 4_565
C12 H36C 3.2152 no . 4_565
C13 H32C 3.4574 no . 3_677
C13 H40A 3.0666 no . 2_556
C13 H44A 3.0799 no . 2_556
C13 H44B 3.5855 no . 2_556
C14 H32A 3.1021 no . 3_677
C14 H32B 3.4331 no . 3_677
C14 H32C 3.4573 no . 3_677
C14 H42C 3.5038 no . 2_556
C15 H7B 3.2798 no . 2_646
C16 H7B 3.2509 no . 2_646
C16 H14 3.4533 no . 2_646
C17 H32A 3.3757 no . 3_677
C17 H42C 3.5972 no . 2_556
C18 H14 3.3116 no . 2_646
C18 H38C 3.4882 no . 2_646
C18 H39C 3.4662 no . 2_646
C19 H44A 3.3596 no . 2_556
C20 H22 3.5548 no . 3_577
C20 H34B 3.2587 no . 3_677
C21 H28A 2.9066 no . 4_565
C22 H28A 2.9964 no . 4_565
C22 H36C 3.0237 no . 4_565
C23 H32A 3.2945 no . 3_677
C23 H32B 3.1586 no . 3_677
C23 H32C 2.9794 no . 3_677
C23 H44A 3.4313 no . 2_556
C24 H40A 3.4196 no . 2_556
C26 H14 3.4005 no . 2_646
C26 H38C 3.0232 no . 2_646
C27 H40A 2.8494 no . 2_556
C27 H44A 3.3713 no . 2_556
C27 H45C 3.0059 no . 2_556
C28 H32B 3.4752 no . 4_564
C28 H37C 3.3729 no . 4_574
C28 H39C 3.2950 no . 2_646
C28 H45A 3.4608 no . 4_564
C29 H3A 2.8767 no . 2_656
C29 H38C 2.9585 no . 2_646
C31 H32C 3.2982 no . 3_677
C31 H34B 3.1621 no . 3_677
C31 H36B 3.3631 no . 4_565
C31 H36C 3.3682 no . 4_565
C32 H7A 3.1265 no . 3_677
C32 H7B 3.4892 no . 3_677
C32 H28B 3.1075 no . 4_565
C32 H31B 3.1909 no . 3_677
C32 H32C 3.1529 no . 3_677
C34 H31A 3.5966 no . 3_677
C34 H42B 3.1213 no . 1_655
C34 H42C 3.1573 no . 1_655
C34 H43A 3.4072 no . 1_655
C34 H43B 2.9278 no . 1_655
C35 H37B 3.0003 no . 2_546
C35 H37C 3.2949 no . 4_574
C35 H41C 3.5881 no . 4_564
C35 H45A 3.5037 no . 4_564
C36 H24A 3.2146 no . 2_546
C36 H31A 3.0218 no . 4_564
C37 H28C 3.5360 no . 4_575
C37 H35A 3.3353 no . 4_575
C37 H35C 3.2498 no . 2_556
C38 H29A 3.2497 no . 2_656
C38 H29B 3.4793 no . 2_656
C38 H34C 3.3746 no . 2_656
C38 H45B 3.2443 no . 1_565
C39 H18 3.5883 no . 4_575
C39 H28C 3.5853 no . 4_575
C39 H32A 3.4776 no . 3_677
C39 H39B 3.2895 no . 3_687
C40 H27A 3.0453 no . 2_546
C40 H27C 3.4363 no . 2_546
C41 H28A 3.5927 no . 4_565
C41 H35C 3.4158 no . 4_565
C41 H37A 3.2102 no . 3_577
C42 H34A 3.5538 no . 1_455
C42 H34B 3.5161 no . 1_455
C42 H34C 3.1574 no . 1_455
C42 H38B 3.4249 no . 2_546
C43 H34A 3.2777 no . 1_455
C43 H34B 3.3021 no . 1_455
C43 H37A 3.4493 no . 3_577
C45 H27A 3.4226 no . 2_546
C45 H27C 3.4223 no . 2_546
C45 H28A 3.3733 no . 4_565
C45 H38A 3.5396 no . 1_545
H3A O44 3.0978 no . 2_646
H3A C5 2.9662 no . 2_646
H3A C29 2.8767 no . 2_646
H3A H7B 3.5254 no . 2_646
H3A H29A 2.3798 no . 2_646
H3A H29B 2.9490 no . 2_646
H3A H39A 3.4454 no . 3_677
H3B O44 3.4523 no . 2_646
H3B H39A 3.2400 no . 3_677
H7A C32 3.1265 no . 3_677
H7A H32B 2.5809 no . 3_677
H7A H32C 2.8163 no . 3_677
H7B C10 2.8320 no . 2_656
H7B C15 3.2798 no . 2_656
H7B C16 3.2509 no . 2_656
H7B C32 3.4892 no . 3_677
H7B H3A 3.5254 no . 2_656
H7B H10 2.8175 no . 2_656
H7B H28B 3.3294 no . 2_656
H7B H32B 2.7693 no . 3_677
H7B H32C 3.5485 no . 3_677
H7B H36B 2.8661 no . 2_656
H9 H28A 3.4754 no . 4_565
H9 H38A 3.3262 no . 1_545
H10 H7B 2.8175 no . 2_646
H10 H29B 3.2776 no . 2_646
H14 C16 3.4533 no . 2_656
H14 C18 3.3116 no . 2_656
H14 C26 3.4005 no . 2_656
H14 H28B 3.1889 no . 2_656
H14 H32A 3.3393 no . 3_677
H14 H32B 3.5174 no . 3_677
H14 H34C 3.4599 no . 2_656
H18 C39 3.5883 no . 4_574
H18 H37C 3.3090 no . 4_574
H18 H38C 3.5906 no . 2_646
H18 H39A 3.4383 no . 4_574
H18 H39B 2.8785 no . 4_574
H18 H39C 3.1907 no . 2_646
H19 H35B 3.5668 no . 2_556
H19 H35C 3.2929 no . 2_556
H19 H36A 3.5789 no . 2_556
H19 H36C 3.4676 no . 2_556
H19 H41B 3.2191 no . 3_577
H19 H43C 3.0940 no . 3_577
H22 O43 2.4278 no . 3_577
H22 C20 3.5548 no . 3_577
H22 H28A 3.4612 no . 4_565
H22 H36C 2.8725 no . 4_565
H24A C36 3.2146 no . 2_556
H24A H36A 2.7838 no . 2_556
H24A H36C 2.8175 no . 2_556
H24A H40A 3.3343 no . 2_556
H24A H40C 3.2541 no . 2_556
H24A H44B 3.2997 no . 2_556
H24B H40A 3.2227 no . 2_556
H27A C40 3.0453 no . 2_556
H27A C45 3.4226 no . 2_556
H27A H40A 2.3288 no . 2_556
H27A H40B 2.9400 no . 2_556
H27A H40C 3.5519 no . 2_556
H27A H44A 3.0524 no . 2_556
H27A H44B 3.5265 no . 2_556
H27A H45B 3.3637 no . 2_556
H27A H45C 2.6940 no . 2_556
H27B H45C 3.4865 no . 2_556
H27C C40 3.4363 no . 2_556
H27C C45 3.4223 no . 2_556
H27C H40A 2.6081 no . 2_556
H27C H40B 3.5133 no . 2_556
H27C H41A 3.0120 no . 2_556
H27C H43A 3.3180 no . 2_556
H27C H44A 2.9773 no . 2_556
H27C H45C 2.4829 no . 2_556
H28A C8 3.3373 no . 4_564
H28A C9 3.0147 no . 4_564
H28A C11 3.2679 no . 4_564
H28A C12 3.2250 no . 4_564
H28A C21 2.9066 no . 4_564
H28A C22 2.9964 no . 4_564
H28A C41 3.5927 no . 4_564
H28A C45 3.3733 no . 4_564
H28A H9 3.4754 no . 4_564
H28A H22 3.4612 no . 4_564
H28A H37C 3.3958 no . 4_574
H28A H41C 2.9941 no . 4_564
H28A H43C 3.5437 no . 4_564
H28A H45A 2.6863 no . 4_564
H28A H45B 3.4777 no . 4_564
H28B C8 3.3112 no . 4_564
H28B C11 3.5137 no . 4_564
H28B C12 3.5381 no . 4_564
H28B C32 3.1075 no . 4_564
H28B H7B 3.3294 no . 2_646
H28B H14 3.1889 no . 2_646
H28B H32A 2.8156 no . 4_564
H28B H32B 2.5883 no . 4_564
H28B H39C 2.8142 no . 2_646
H28C C37 3.5360 no . 4_574
H28C C39 3.5853 no . 4_574
H28C H37C 2.6305 no . 4_574
H28C H38A 3.1708 no . 4_574
H28C H39B 2.6910 no . 4_574
H28C H39C 2.8782 no . 2_646
H28C H45A 3.5033 no . 4_564
H29A C3 3.3423 no . 2_656
H29A C38 3.2497 no . 2_646
H29A H3A 2.3798 no . 2_656
H29A H38A 2.9658 no . 2_646
H29A H38C 2.6473 no . 2_646
H29A H39A 3.2898 no . 4_574
H29A H39B 3.5007 no . 4_574
H29B C38 3.4793 no . 2_646
H29B H3A 2.9490 no . 2_656
H29B H10 3.2776 no . 2_656
H29B H38A 3.4234 no . 2_646
H29B H38C 2.8176 no . 2_646
H31A C34 3.5966 no . 3_677
H31A C36 3.0218 no . 4_565
H31A H34B 2.7626 no . 3_677
H31A H36A 3.5634 no . 4_565
H31A H36B 2.4909 no . 4_565
H31A H36C 2.6952 no . 4_565
H31B O1 3.5842 no . 3_677
H31B C32 3.1909 no . 3_677
H31B H32A 3.4826 no . 3_677
H31B H32C 2.3318 no . 3_677
H31B H34B 2.9698 no . 3_677
H32A C14 3.1021 no . 3_677
H32A C17 3.3757 no . 3_677
H32A C23 3.2945 no . 3_677
H32A C39 3.4776 no . 3_677
H32A H14 3.3393 no . 3_677
H32A H28B 2.8156 no . 4_565
H32A H31B 3.4826 no . 3_677
H32A H39A 2.9368 no . 3_677
H32A H39C 3.2193 no . 3_677
H32B C7 2.9821 no . 3_677
H32B C14 3.4331 no . 3_677
H32B C23 3.1586 no . 3_677
H32B C28 3.4752 no . 4_565
H32B H7A 2.5809 no . 3_677
H32B H7B 2.7693 no . 3_677
H32B H14 3.5174 no . 3_677
H32B H28B 2.5883 no . 4_565
H32B H32C 3.4759 no . 3_677
H32B H36B 3.0064 no . 4_565
H32C O1 2.5896 no . 3_677
H32C O3 3.3524 no . 3_677
H32C C4 3.0047 no . 3_677
H32C C7 3.3159 no . 3_677
H32C C13 3.4574 no . 3_677
H32C C14 3.4573 no . 3_677
H32C C23 2.9794 no . 3_677
H32C C31 3.2982 no . 3_677
H32C C32 3.1529 no . 3_677
H32C H7A 2.8163 no . 3_677
H32C H7B 3.5485 no . 3_677
H32C H31B 2.3318 no . 3_677
H32C H32B 3.4759 no . 3_677
H32C H32C 2.8338 no . 3_677
H34A O44 2.6907 no . 2_646
H34A C5 3.5184 no . 2_646
H34A C42 3.5538 no . 1_655
H34A C43 3.2777 no . 1_655
H34A H41A 3.4268 no . 1_655
H34A H42B 3.2638 no . 1_655
H34A H42C 2.9582 no . 1_655
H34A H43A 2.8303 no . 1_655
H34A H43B 2.8325 no . 1_655
H34B O43 2.7920 no . 3_677
H34B C20 3.2587 no . 3_677
H34B C31 3.1621 no . 3_677
H34B C42 3.5161 no . 1_655
H34B C43 3.3021 no . 1_655
H34B H31A 2.7626 no . 3_677
H34B H31B 2.9698 no . 3_677
H34B H41B 3.5939 no . 1_655
H34B H42B 2.8238 no . 1_655
H34B H42C 3.3245 no . 1_655
H34B H43A 3.3171 no . 1_655
H34B H43B 2.5094 no . 1_655
H34C C38 3.3746 no . 2_646
H34C C42 3.1574 no . 1_655
H34C H14 3.4599 no . 2_646
H34C H38B 3.1131 no . 2_646
H34C H38C 2.7473 no . 2_646
H34C H42B 2.7746 no . 1_655
H34C H42C 2.6934 no . 1_655
H34C H43A 3.5603 no . 1_655
H34C H43B 2.9578 no . 1_655
H35A C37 3.3353 no . 4_574
H35A H37A 3.2790 no . 4_574
H35A H37B 3.4020 no . 2_546
H35A H37C 2.5740 no . 4_574
H35A H45C 3.1192 no . 2_556
H35B H19 3.5668 no . 2_546
H35B H37B 2.6779 no . 2_546
H35B H45C 3.2992 no . 2_556
H35C C37 3.2498 no . 2_546
H35C C41 3.4158 no . 4_564
H35C H19 3.2929 no . 2_546
H35C H37A 3.2287 no . 2_546
H35C H37B 2.5232 no . 2_546
H35C H37C 3.5787 no . 2_546
H35C H37C 3.2594 no . 4_574
H35C H41B 3.3059 no . 4_564
H35C H41C 2.6648 no . 4_564
H35C H43C 3.1338 no . 4_564
H35C H45A 2.7031 no . 4_564
H36A H19 3.5789 no . 2_546
H36A H24A 2.7838 no . 2_546
H36A H31A 3.5634 no . 4_564
H36B C12 3.5705 no . 4_564
H36B C31 3.3631 no . 4_564
H36B H7B 2.8661 no . 2_646
H36B H31A 2.4909 no . 4_564
H36B H32B 3.0064 no . 4_564
H36C C12 3.2152 no . 4_564
H36C C22 3.0237 no . 4_564
H36C C31 3.3682 no . 4_564
H36C H19 3.4676 no . 2_546
H36C H22 2.8725 no . 4_564
H36C H24A 2.8175 no . 2_546
H36C H31A 2.6952 no . 4_564
H36C H41B 3.3349 no . 4_564
H36C H43C 3.2528 no . 4_564
H37A C41 3.2102 no . 3_577
H37A C43 3.4493 no . 3_577
H37A H35A 3.2790 no . 4_575
H37A H35C 3.2287 no . 2_556
H37A H41A 2.9561 no . 3_577
H37A H41B 3.0485 no . 3_577
H37A H41C 3.0811 no . 3_577
H37A H43A 3.1016 no . 3_577
H37A H43C 2.8984 no . 3_577
H37B C35 3.0003 no . 2_556
H37B H35A 3.4020 no . 2_556
H37B H35B 2.6779 no . 2_556
H37B H35C 2.5232 no . 2_556
H37B H45A 3.4423 no . 1_565
H37B H45B 3.5305 no . 1_565
H37C C28 3.3729 no . 4_575
H37C C35 3.2949 no . 4_575
H37C H18 3.3090 no . 4_575
H37C H28A 3.3958 no . 4_575
H37C H28C 2.6305 no . 4_575
H37C H35A 2.5740 no . 4_575
H37C H35C 3.5787 no . 2_556
H37C H35C 3.2594 no . 4_575
H37C H45A 3.0230 no . 1_565
H37C H45B 3.4328 no . 1_565
H38A C45 3.5396 no . 1_565
H38A H9 3.3262 no . 1_565
H38A H28C 3.1708 no . 4_575
H38A H29A 2.9658 no . 2_656
H38A H29B 3.4234 no . 2_656
H38A H40B 3.3694 no . 1_565
H38A H45A 3.4500 no . 1_565
H38A H45B 2.7686 no . 1_565
H38B C42 3.4249 no . 2_556
H38B H34C 3.1131 no . 2_656
H38B H40B 3.2508 no . 1_565
H38B H42A 2.9974 no . 2_556
H38B H42B 3.5948 no . 2_556
H38B H42C 3.1528 no . 2_556
H38B H44C 3.2327 no . 2_556
H38B H45B 2.8289 no . 1_565
H38C C18 3.4882 no . 2_656
H38C C26 3.0232 no . 2_656
H38C C29 2.9585 no . 2_656
H38C H18 3.5906 no . 2_656
H38C H29A 2.6473 no . 2_656
H38C H29B 2.8176 no . 2_656
H38C H34C 2.7473 no . 2_656
H39A H3A 3.4454 no . 3_677
H39A H3B 3.2400 no . 3_677
H39A H18 3.4383 no . 4_575
H39A H29A 3.2898 no . 4_575
H39A H32A 2.9368 no . 3_677
H39B C39 3.2895 no . 3_687
H39B H18 2.8785 no . 4_575
H39B H28C 2.6910 no . 4_575
H39B H29A 3.5007 no . 4_575
H39B H39B 2.7362 no . 3_687
H39B H39C 2.9865 no . 3_687
H39C C18 3.4662 no . 2_656
H39C C28 3.2950 no . 2_656
H39C H18 3.1907 no . 2_656
H39C H28B 2.8142 no . 2_656
H39C H28C 2.8782 no . 2_656
H39C H32A 3.2193 no . 3_677
H39C H39B 2.9865 no . 3_687
H40A O3 3.4786 no . 2_546
H40A C4 3.1259 no . 2_546
H40A C13 3.0666 no . 2_546
H40A C24 3.4196 no . 2_546
H40A C27 2.8494 no . 2_546
H40A H24A 3.3343 no . 2_546
H40A H24B 3.2227 no . 2_546
H40A H27A 2.3288 no . 2_546
H40A H27C 2.6081 no . 2_546
H40B H27A 2.9400 no . 2_546
H40B H27C 3.5133 no . 2_546
H40B H38A 3.3694 no . 1_545
H40B H38B 3.2508 no . 1_545
H40C H24A 3.2541 no . 2_546
H40C H27A 3.5519 no . 2_546
H41A O44 2.9140 no . 2_546
H41A H27C 3.0120 no . 2_546
H41A H34A 3.4268 no . 1_455
H41A H37A 2.9561 no . 3_577
H41B O43 2.8922 no . 3_577
H41B H19 3.2191 no . 3_577
H41B H34B 3.5939 no . 1_455
H41B H35C 3.3059 no . 4_565
H41B H36C 3.3349 no . 4_565
H41B H37A 3.0485 no . 3_577
H41C C35 3.5881 no . 4_565
H41C H28A 2.9941 no . 4_565
H41C H35C 2.6648 no . 4_565
H41C H37A 3.0811 no . 3_577
H42A H38B 2.9974 no . 2_546
H42B O43 3.1312 no . 3_577
H42B C34 3.1213 no . 1_455
H42B H34A 3.2638 no . 1_455
H42B H34B 2.8238 no . 1_455
H42B H34C 2.7746 no . 1_455
H42B H38B 3.5948 no . 2_546
H42C O44 3.4772 no . 2_546
H42C C14 3.5038 no . 2_546
H42C C17 3.5972 no . 2_546
H42C C34 3.1573 no . 1_455
H42C H34A 2.9582 no . 1_455
H42C H34B 3.3245 no . 1_455
H42C H34C 2.6934 no . 1_455
H42C H38B 3.1528 no . 2_546
H43A O44 2.7428 no . 2_546
H43A C34 3.4072 no . 1_455
H43A H27C 3.3180 no . 2_546
H43A H34A 2.8303 no . 1_455
H43A H34B 3.3171 no . 1_455
H43A H34C 3.5603 no . 1_455
H43A H37A 3.1016 no . 3_577
H43B O43 2.5930 no . 3_577
H43B C34 2.9278 no . 1_455
H43B H34A 2.8325 no . 1_455
H43B H34B 2.5094 no . 1_455
H43B H34C 2.9578 no . 1_455
H43C O43 2.9562 no . 3_577
H43C H19 3.0940 no . 3_577
H43C H28A 3.5437 no . 4_565
H43C H35C 3.1338 no . 4_565
H43C H36C 3.2528 no . 4_565
H43C H37A 2.8984 no . 3_577
H44A O44 3.5363 no . 2_546
H44A C4 3.0864 no . 2_546
H44A C13 3.0799 no . 2_546
H44A C19 3.3596 no . 2_546
H44A C23 3.4313 no . 2_546
H44A C27 3.3713 no . 2_546
H44A H27A 3.0524 no . 2_546
H44A H27C 2.9773 no . 2_546
H44B C13 3.5855 no . 2_546
H44B H24A 3.2997 no . 2_546
H44B H27A 3.5265 no . 2_546
H44C H38B 3.2327 no . 2_546
H45A C28 3.4608 no . 4_565
H45A C35 3.5037 no . 4_565
H45A H28A 2.6863 no . 4_565
H45A H28C 3.5033 no . 4_565
H45A H35C 2.7031 no . 4_565
H45A H37B 3.4423 no . 1_545
H45A H37C 3.0230 no . 1_545
H45A H38A 3.4500 no . 1_545
H45B C38 3.2443 no . 1_545
H45B H27A 3.3637 no . 2_546
H45B H28A 3.4777 no . 4_565
H45B H37B 3.5305 no . 1_545
H45B H37C 3.4328 no . 1_545
H45B H38A 2.7686 no . 1_545
H45B H38B 2.8289 no . 1_545
H45C C27 3.0059 no . 2_546
H45C H27A 2.6940 no . 2_546
H45C H27B 3.4865 no . 2_546
H45C H27C 2.4829 no . 2_546
H45C H35A 3.1192 no . 2_546
H45C H35B 3.2992 no . 2_546

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

#==============================================================================
# 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
#==============================================================================
_chemical_name_systematic        
'6,15,22-Tri-tert-butyl-9,18,25-trimethoxy[3.3.1]metacyclophane-2,11- dione'
####################################################################### 
# 
# 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_yt1412e
_database_code_depnum_ccdc_archive 'CCDC 1049029'
_audit_update_record             
;
2015-07-17 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C37 H42 O3'
_chemical_formula_moiety         'C37 H42 O3'
_chemical_formula_weight         534.74
_chemical_melting_point          300--301

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_IT_number           56
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,1/2+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,1/2-Y,+Z
5 -X,-Y,-Z
6 1/2+X,-Y,1/2-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   25.2718(5)
_cell_length_b                   13.4859(3)
_cell_length_c                   17.4972(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     5963.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    43003
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      68.30
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304.00
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_T_max  0.934

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

_diffrn_ambient_temperature      123
_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            61033
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.498
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_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             5469
_reflns_number_gt                4189
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0938
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5469
_refine_ls_number_parameters     362
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0427P)²+2.2917P] 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         0.25
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(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
O1 O 0.26823(4) 0.61928(8) 0.39732(6) 0.0276(3) Uani 1 8 d . . .
O2 O 0.24219(4) 0.51256(8) 0.22498(6) 0.0279(3) Uani 1 8 d . . .
O3 O 0.34348(4) 0.57195(8) 0.28254(7) 0.0340(3) Uani 1 8 d . . .
C1 C 0.21636(6) 0.62503(12) 0.50334(9) 0.0273(4) Uani 1 8 d . . .
C2 C 0.21771(6) 0.63631(11) 0.42436(9) 0.0253(3) Uani 1 8 d . . .
C3 C 0.17404(6) 0.65925(11) 0.38034(9) 0.0249(3) Uani 1 8 d . . .
C4 C 0.35237(6) 0.47056(12) 0.39551(10) 0.0273(4) Uani 1 8 d . . .
C5 C 0.18787(6) 0.51448(12) 0.21802(9) 0.0253(3) Uani 1 8 d . . .
C6 C 0.34319(6) 0.47913(12) 0.31739(10) 0.0271(4) Uani 1 8 d . . .
C7 C 0.08083(6) 0.49087(13) 0.19328(9) 0.0289(4) Uani 1 8 d . . .
C8 C 0.17031(7) 0.43421(12) 0.17434(9) 0.0283(4) Uani 1 8 d . . .
C9 C 0.34760(6) 0.29055(12) 0.38447(9) 0.0248(3) Uani 1 8 d . . .
C10 C 0.16858(7) 0.63600(12) 0.54174(10) 0.0300(4) Uani 1 8 d . . .
C11 C 0.12679(6) 0.66936(11) 0.42090(9) 0.0269(4) Uani 1 8 d . . .
C12 C 0.33428(6) 0.39581(12) 0.27271(9) 0.0269(4) Uani 1 8 d . . .
C13 C 0.25888(7) 0.42838(12) 0.18569(9) 0.0290(4) Uani 1 8 d . . .
C14 C 0.12293(6) 0.65778(12) 0.50024(10) 0.0287(4) Uani 1 8 d . . .
C15 C 0.33711(6) 0.30301(12) 0.30660(9) 0.0263(4) Uani 1 8 d . . .
C16 C 0.10128(6) 0.57096(12) 0.23527(9) 0.0275(4) Uani 1 8 d . . .
C17 C 0.21777(7) 0.38098(13) 0.15412(9) 0.0316(4) Uani 1 8 d . . .
C18 C 0.29863(6) 0.59582(12) 0.46171(10) 0.0286(4) Uani 1 8 d . . .
C19 C 0.35375(6) 0.56295(12) 0.44493(10) 0.0312(4) Uani 1 8 d . . .
C20 C 0.35452(6) 0.37622(12) 0.42779(9) 0.0270(4) Uani 1 8 d . . .
C21 C 0.17588(6) 0.67298(12) 0.29430(9) 0.0270(4) Uani 1 8 d . . .
C22 C 0.26971(6) 0.59972(12) 0.52556(10) 0.0298(4) Uani 1 8 d . . .
C23 C 0.02091(7) 0.47745(14) 0.18076(10) 0.0356(4) Uani 1 8 d . . .
C24 C 0.11618(7) 0.42275(13) 0.16175(9) 0.0304(4) Uani 1 8 d . . .
C25 C 0.31688(7) 0.40775(13) 0.19022(9) 0.0320(4) Uani 1 8 d . . .
C26 C 0.15494(6) 0.58573(12) 0.24897(9) 0.0253(4) Uani 1 8 d . . .
C27 C 0.34966(7) 0.18576(12) 0.41795(9) 0.0295(4) Uani 1 8 d . . .
C28 C 0.39389(7) 0.12688(12) 0.37889(10) 0.0329(4) Uani 1 8 d . . .
C29 C 0.06959(7) 0.66634(13) 0.54184(10) 0.0324(4) Uani 1 8 d . . .
C30 C 0.29656(7) 0.13258(13) 0.40347(13) 0.0463(5) Uani 1 8 d . . .
C31 C 0.36003(8) 0.18669(14) 0.50375(10) 0.0444(5) Uani 1 8 d . . .
C32 C -0.01192(7) 0.55271(16) 0.22577(12) 0.0473(5) Uani 1 8 d . . .
C33 C 0.05270(7) 0.56306(14) 0.56886(12) 0.0434(5) Uani 1 8 d . . .
C34 C 0.00402(8) 0.37288(15) 0.20632(12) 0.0482(5) Uani 1 8 d . . .
C35 C 0.02630(7) 0.70849(17) 0.49033(12) 0.0507(5) Uani 1 8 d . . .
C36 C 0.00857(7) 0.48915(16) 0.09560(10) 0.0434(5) Uani 1 8 d . . .
C37 C 0.07532(8) 0.73435(16) 0.61137(12) 0.0524(5) Uani 1 8 d . . .
H3 H 0.3156 0.60251 0.29387 0.0408 Uiso 1 8 calc R . .
H10 H 0.16703 0.62875 0.5957 0.0360 Uiso 1 8 calc R . .
H11 H 0.09556 0.68494 0.39319 0.0322 Uiso 1 8 calc R . .
H15 H 0.33173 0.24587 0.27581 0.0315 Uiso 1 8 calc R . .
H16 H 0.077 0.61788 0.25554 0.0330 Uiso 1 8 calc R . .
H17 H 0.21956 0.32265 0.12379 0.0379 Uiso 1 8 calc R . .
H19A H 0.37255 0.54861 0.49332 0.0375 Uiso 1 8 calc R . .
H19B H 0.37307 0.61641 0.41799 0.0375 Uiso 1 8 calc R . .
H20 H 0.36092 0.37011 0.48109 0.0324 Uiso 1 8 calc R . .
H21A H 0.15502 0.73259 0.28078 0.0324 Uiso 1 8 calc R . .
H21B H 0.21299 0.68539 0.27889 0.0324 Uiso 1 8 calc R . .
H22 H 0.28194 0.58803 0.57611 0.0358 Uiso 1 8 calc R . .
H24 H 0.10346 0.36893 0.13193 0.0365 Uiso 1 8 calc R . .
H25A H 0.3367 0.46303 0.16641 0.0384 Uiso 1 8 calc R . .
H25B H 0.32507 0.34638 0.1615 0.0384 Uiso 1 8 calc R . .
H28A H 0.38773 0.12566 0.3236 0.0395 Uiso 1 8 calc R . .
H28B H 0.42804 0.15844 0.38945 0.0395 Uiso 1 8 calc R . .
H28C H 0.39418 0.05888 0.39863 0.0395 Uiso 1 8 calc R . .
H30A H 0.28926 0.1313 0.34847 0.0556 Uiso 1 8 calc R . .
H30B H 0.29858 0.06451 0.42286 0.0556 Uiso 1 8 calc R . .
H30C H 0.26811 0.16814 0.42987 0.0556 Uiso 1 8 calc R . .
H31A H 0.36105 0.11842 0.52288 0.0532 Uiso 1 8 calc R . .
H31B H 0.39402 0.21907 0.51392 0.0532 Uiso 1 8 calc R . .
H31C H 0.33167 0.22319 0.52961 0.0532 Uiso 1 8 calc R . .
H32A H -0.00431 0.54584 0.28043 0.0568 Uiso 1 8 calc R . .
H32B H -0.00286 0.61995 0.20903 0.0568 Uiso 1 8 calc R . .
H32C H -0.04964 0.54058 0.21669 0.0568 Uiso 1 8 calc R . .
H33A H 0.08021 0.53523 0.602 0.0521 Uiso 1 8 calc R . .
H33B H 0.01944 0.56809 0.5974 0.0521 Uiso 1 8 calc R . .
H33C H 0.04765 0.51978 0.52447 0.0521 Uiso 1 8 calc R . .
H34A H 0.02456 0.32321 0.17819 0.0579 Uiso 1 8 calc R . .
H34B H 0.01048 0.36536 0.26124 0.0579 Uiso 1 8 calc R . .
H34C H -0.03374 0.36351 0.19579 0.0579 Uiso 1 8 calc R . .
H35A H 0.02206 0.66583 0.44541 0.0608 Uiso 1 8 calc R . .
H35B H -0.00712 0.71125 0.51864 0.0608 Uiso 1 8 calc R . .
H35C H 0.0362 0.77543 0.47389 0.0608 Uiso 1 8 calc R . .
H36A H 0.02943 0.4412 0.06621 0.0521 Uiso 1 8 calc R . .
H36B H -0.0292 0.47719 0.08686 0.0521 Uiso 1 8 calc R . .
H36C H 0.01758 0.55655 0.0792 0.0521 Uiso 1 8 calc R . .
H37A H 0.10299 0.70843 0.64516 0.0629 Uiso 1 8 calc R . .
H37B H 0.08499 0.80118 0.59436 0.0629 Uiso 1 8 calc R . .
H37C H 0.04167 0.737 0.63911 0.0629 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_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 C2 1.3808(18) yes . .
O1 C18 1.400(2) yes . .
O2 C5 1.3784(18) yes . .
O2 C13 1.3926(19) yes . .
O3 C6 1.392(2) yes . .
C1 C2 1.391(2) yes . .
C1 C10 1.390(2) yes . .
C1 C22 1.444(2) yes . .
C2 C3 1.381(2) yes . .
C3 C11 1.396(2) yes . .
C3 C21 1.518(2) yes . .
C4 C6 1.391(2) yes . .
C4 C19 1.517(2) yes . .
C4 C20 1.393(2) yes . .
C5 C8 1.397(2) yes . .
C5 C26 1.382(2) yes . .
C6 C12 1.387(2) yes . .
C7 C16 1.405(2) yes . .
C7 C23 1.541(2) yes . .
C7 C24 1.395(2) yes . .
C8 C17 1.442(2) yes . .
C8 C24 1.394(2) yes . .
C9 C15 1.398(2) yes . .
C9 C20 1.393(2) yes . .
C9 C27 1.531(2) yes . .
C10 C14 1.394(2) yes . .
C11 C14 1.400(2) yes . .
C12 C15 1.387(2) yes . .
C12 C25 1.517(2) yes . .
C13 C17 1.339(2) yes . .
C13 C25 1.494(2) yes . .
C14 C29 1.536(2) yes . .
C16 C26 1.391(2) yes . .
C18 C19 1.491(2) yes . .
C18 C22 1.336(2) yes . .
C21 C26 1.514(2) yes . .
C23 C32 1.529(3) yes . .
C23 C34 1.540(3) yes . .
C23 C36 1.531(2) yes . .
C27 C28 1.532(2) yes . .
C27 C30 1.543(2) yes . .
C27 C31 1.524(2) yes . .
C29 C33 1.532(3) yes . .
C29 C35 1.527(3) yes . .
C29 C37 1.530(3) yes . .
O3 H3 0.840 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C19 H19A 0.990 no . .
C19 H19B 0.990 no . .
C20 H20 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C22 H22 0.950 no . .
C24 H24 0.950 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 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 . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C35 H35C 0.980 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 no . .
C37 H37A 0.980 no . .
C37 H37B 0.980 no . .
C37 H37C 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
C2 O1 C18 105.62(12) yes . . .
C5 O2 C13 105.86(12) yes . . .
C2 C1 C10 119.35(15) yes . . .
C2 C1 C22 105.69(14) yes . . .
C10 C1 C22 134.93(15) yes . . .
O1 C2 C1 110.18(13) yes . . .
O1 C2 C3 125.81(14) yes . . .
C1 C2 C3 124.00(14) yes . . .
C2 C3 C11 114.96(14) yes . . .
C2 C3 C21 123.79(14) yes . . .
C11 C3 C21 121.25(14) yes . . .
C6 C4 C19 119.71(15) yes . . .
C6 C4 C20 118.73(15) yes . . .
C19 C4 C20 121.20(15) yes . . .
O2 C5 C8 110.49(14) yes . . .
O2 C5 C26 125.33(14) yes . . .
C8 C5 C26 124.18(15) yes . . .
O3 C6 C4 120.27(14) yes . . .
O3 C6 C12 118.83(15) yes . . .
C4 C6 C12 120.89(15) yes . . .
C16 C7 C23 121.75(14) yes . . .
C16 C7 C24 118.52(14) yes . . .
C23 C7 C24 119.72(15) yes . . .
C5 C8 C17 104.81(15) yes . . .
C5 C8 C24 118.94(15) yes . . .
C17 C8 C24 136.24(16) yes . . .
C15 C9 C20 117.03(15) yes . . .
C15 C9 C27 119.36(14) yes . . .
C20 C9 C27 123.59(14) yes . . .
C1 C10 C14 119.31(16) yes . . .
C3 C11 C14 123.56(14) yes . . .
C6 C12 C15 118.79(15) yes . . .
C6 C12 C25 119.81(15) yes . . .
C15 C12 C25 121.16(14) yes . . .
O2 C13 C17 110.97(15) yes . . .
O2 C13 C25 115.01(14) yes . . .
C17 C13 C25 133.96(16) yes . . .
C10 C14 C11 118.82(15) yes . . .
C10 C14 C29 119.67(15) yes . . .
C11 C14 C29 121.49(14) yes . . .
C9 C15 C12 122.34(15) yes . . .
C7 C16 C26 123.97(15) yes . . .
C8 C17 C13 107.85(15) yes . . .
O1 C18 C19 114.93(14) yes . . .
O1 C18 C22 111.34(13) yes . . .
C19 C18 C22 133.43(16) yes . . .
C4 C19 C18 109.57(13) yes . . .
C4 C20 C9 122.14(15) yes . . .
C3 C21 C26 114.46(13) yes . . .
C1 C22 C18 107.15(15) yes . . .
C7 C23 C32 112.46(15) yes . . .
C7 C23 C34 109.80(15) yes . . .
C7 C23 C36 109.06(14) yes . . .
C32 C23 C34 107.93(15) yes . . .
C32 C23 C36 108.81(15) yes . . .
C34 C23 C36 108.71(16) yes . . .
C7 C24 C8 119.53(15) yes . . .
C12 C25 C13 110.76(13) yes . . .
C5 C26 C16 114.83(14) yes . . .
C5 C26 C21 122.35(14) yes . . .
C16 C26 C21 122.82(14) yes . . .
C9 C27 C28 109.43(13) yes . . .
C9 C27 C30 109.68(14) yes . . .
C9 C27 C31 112.04(14) yes . . .
C28 C27 C30 108.69(14) yes . . .
C28 C27 C31 108.56(14) yes . . .
C30 C27 C31 108.37(15) yes . . .
C14 C29 C33 108.81(14) yes . . .
C14 C29 C35 112.14(15) yes . . .
C14 C29 C37 109.79(15) yes . . .
C33 C29 C35 108.72(15) yes . . .
C33 C29 C37 109.03(15) yes . . .
C35 C29 C37 108.29(16) yes . . .
C6 O3 H3 109.470 no . . .
C1 C10 H10 120.355 no . . .
C14 C10 H10 120.337 no . . .
C3 C11 H11 118.226 no . . .
C14 C11 H11 118.218 no . . .
C9 C15 H15 118.834 no . . .
C12 C15 H15 118.827 no . . .
C7 C16 H16 118.014 no . . .
C26 C16 H16 118.020 no . . .
C8 C17 H17 126.081 no . . .
C13 C17 H17 126.071 no . . .
C4 C19 H19A 109.761 no . . .
C4 C19 H19B 109.756 no . . .
C18 C19 H19A 109.757 no . . .
C18 C19 H19B 109.753 no . . .
H19A C19 H19B 108.225 no . . .
C4 C20 H20 118.935 no . . .
C9 C20 H20 118.922 no . . .
C3 C21 H21A 108.652 no . . .
C3 C21 H21B 108.652 no . . .
C26 C21 H21A 108.643 no . . .
C26 C21 H21B 108.644 no . . .
H21A C21 H21B 107.581 no . . .
C1 C22 H22 126.410 no . . .
C18 C22 H22 126.438 no . . .
C7 C24 H24 120.240 no . . .
C8 C24 H24 120.233 no . . .
C12 C25 H25A 109.484 no . . .
C12 C25 H25B 109.480 no . . .
C13 C25 H25A 109.500 no . . .
C13 C25 H25B 109.501 no . . .
H25A C25 H25B 108.065 no . . .
C27 C28 H28A 109.462 no . . .
C27 C28 H28B 109.473 no . . .
C27 C28 H28C 109.466 no . . .
H28A C28 H28B 109.472 no . . .
H28A C28 H28C 109.476 no . . .
H28B C28 H28C 109.477 no . . .
C27 C30 H30A 109.466 no . . .
C27 C30 H30B 109.472 no . . .
C27 C30 H30C 109.472 no . . .
H30A C30 H30B 109.467 no . . .
H30A C30 H30C 109.474 no . . .
H30B C30 H30C 109.477 no . . .
C27 C31 H31A 109.466 no . . .
C27 C31 H31B 109.469 no . . .
C27 C31 H31C 109.459 no . . .
H31A C31 H31B 109.486 no . . .
H31A C31 H31C 109.474 no . . .
H31B C31 H31C 109.473 no . . .
C23 C32 H32A 109.475 no . . .
C23 C32 H32B 109.476 no . . .
C23 C32 H32C 109.475 no . . .
H32A C32 H32B 109.470 no . . .
H32A C32 H32C 109.469 no . . .
H32B C32 H32C 109.463 no . . .
C29 C33 H33A 109.464 no . . .
C29 C33 H33B 109.473 no . . .
C29 C33 H33C 109.469 no . . .
H33A C33 H33B 109.478 no . . .
H33A C33 H33C 109.467 no . . .
H33B C33 H33C 109.475 no . . .
C23 C34 H34A 109.469 no . . .
C23 C34 H34B 109.476 no . . .
C23 C34 H34C 109.475 no . . .
H34A C34 H34B 109.482 no . . .
H34A C34 H34C 109.462 no . . .
H34B C34 H34C 109.463 no . . .
C29 C35 H35A 109.461 no . . .
C29 C35 H35B 109.467 no . . .
C29 C35 H35C 109.465 no . . .
H35A C35 H35B 109.484 no . . .
H35A C35 H35C 109.471 no . . .
H35B C35 H35C 109.480 no . . .
C23 C36 H36A 109.464 no . . .
C23 C36 H36B 109.475 no . . .
C23 C36 H36C 109.472 no . . .
H36A C36 H36B 109.477 no . . .
H36A C36 H36C 109.473 no . . .
H36B C36 H36C 109.466 no . . .
C29 C37 H37A 109.468 no . . .
C29 C37 H37B 109.468 no . . .
C29 C37 H37C 109.483 no . . .
H37A C37 H37B 109.465 no . . .
H37A C37 H37C 109.475 no . . .
H37B C37 H37C 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
C2 O1 C18 C19 173.23(11) no . . . .
C2 O1 C18 C22 -1.25(15) no . . . .
C18 O1 C2 C1 0.62(15) no . . . .
C18 O1 C2 C3 -178.12(13) no . . . .
C5 O2 C13 C17 1.40(15) no . . . .
C5 O2 C13 C25 -176.08(11) no . . . .
C13 O2 C5 C8 -0.86(15) no . . . .
C13 O2 C5 C26 179.68(13) no . . . .
C2 C1 C10 C14 0.2(2) no . . . .
C10 C1 C2 O1 -178.01(13) no . . . .
C10 C1 C2 C3 0.8(2) no . . . .
C2 C1 C22 C18 -0.91(17) no . . . .
C22 C1 C2 O1 0.16(17) no . . . .
C22 C1 C2 C3 178.92(13) no . . . .
C10 C1 C22 C18 176.83(17) no . . . .
C22 C1 C10 C14 -177.30(16) no . . . .
O1 C2 C3 C11 177.65(12) no . . . .
O1 C2 C3 C21 -2.4(2) no . . . .
C1 C2 C3 C11 -0.9(2) no . . . .
C1 C2 C3 C21 179.06(13) no . . . .
C2 C3 C11 C14 0.2(2) no . . . .
C2 C3 C21 C26 102.76(16) no . . . .
C11 C3 C21 C26 -77.27(17) no . . . .
C21 C3 C11 C14 -179.80(12) no . . . .
C6 C4 C19 C18 79.22(17) no . . . .
C19 C4 C6 O3 10.0(2) no . . . .
C19 C4 C6 C12 -170.80(12) no . . . .
C6 C4 C20 C9 -0.2(2) no . . . .
C20 C4 C6 O3 -176.71(12) no . . . .
C20 C4 C6 C12 2.5(2) no . . . .
C19 C4 C20 C9 172.94(12) no . . . .
C20 C4 C19 C18 -93.88(16) no . . . .
O2 C5 C8 C17 0.06(16) no . . . .
O2 C5 C8 C24 179.19(11) no . . . .
O2 C5 C26 C16 -178.98(12) no . . . .
O2 C5 C26 C21 1.0(2) no . . . .
C8 C5 C26 C16 1.6(2) no . . . .
C8 C5 C26 C21 -178.41(13) no . . . .
C26 C5 C8 C17 179.53(14) no . . . .
C26 C5 C8 C24 -1.3(2) no . . . .
O3 C6 C12 C15 176.22(11) no . . . .
O3 C6 C12 C25 -9.3(2) no . . . .
C4 C6 C12 C15 -3.0(2) no . . . .
C4 C6 C12 C25 171.52(12) no . . . .
C16 C7 C23 C32 -6.3(2) no . . . .
C16 C7 C23 C34 -126.51(15) no . . . .
C16 C7 C23 C36 114.48(16) no . . . .
C23 C7 C16 C26 179.19(13) no . . . .
C16 C7 C24 C8 1.7(2) no . . . .
C24 C7 C16 C26 -1.5(2) no . . . .
C23 C7 C24 C8 -178.89(13) no . . . .
C24 C7 C23 C32 174.33(13) no . . . .
C24 C7 C23 C34 54.14(19) no . . . .
C24 C7 C23 C36 -64.87(19) no . . . .
C5 C8 C17 C13 0.80(17) no . . . .
C5 C8 C24 C7 -0.4(2) no . . . .
C17 C8 C24 C7 178.33(16) no . . . .
C24 C8 C17 C13 -178.09(17) no . . . .
C15 C9 C20 C4 -1.4(2) no . . . .
C20 C9 C15 C12 0.9(2) no . . . .
C15 C9 C27 C28 61.10(18) no . . . .
C15 C9 C27 C30 -58.05(17) no . . . .
C15 C9 C27 C31 -178.44(12) no . . . .
C27 C9 C15 C12 179.49(12) no . . . .
C20 C9 C27 C28 -120.36(15) no . . . .
C20 C9 C27 C30 120.49(15) no . . . .
C20 C9 C27 C31 0.1(2) no . . . .
C27 C9 C20 C4 -179.96(13) no . . . .
C1 C10 C14 C11 -0.9(2) no . . . .
C1 C10 C14 C29 177.81(13) no . . . .
C3 C11 C14 C10 0.7(2) no . . . .
C3 C11 C14 C29 -177.97(13) no . . . .
C6 C12 C15 C9 1.3(2) no . . . .
C6 C12 C25 C13 -80.21(17) no . . . .
C15 C12 C25 C13 94.15(17) no . . . .
C25 C12 C15 C9 -173.14(13) no . . . .
O2 C13 C17 C8 -1.38(17) no . . . .
O2 C13 C25 C12 58.31(17) no . . . .
C17 C13 C25 C12 -118.43(19) no . . . .
C25 C13 C17 C8 175.45(16) no . . . .
C10 C14 C29 C33 -70.00(18) no . . . .
C10 C14 C29 C35 169.69(13) no . . . .
C10 C14 C29 C37 49.25(19) no . . . .
C11 C14 C29 C33 108.67(16) no . . . .
C11 C14 C29 C35 -11.6(2) no . . . .
C11 C14 C29 C37 -132.08(14) no . . . .
C7 C16 C26 C5 -0.2(2) no . . . .
C7 C16 C26 C21 179.83(13) no . . . .
O1 C18 C19 C4 -60.03(16) no . . . .
O1 C18 C22 C1 1.35(17) no . . . .
C19 C18 C22 C1 -171.75(16) no . . . .
C22 C18 C19 C4 112.9(2) no . . . .
C3 C21 C26 C5 -97.54(16) no . . . .
C3 C21 C26 C16 82.43(17) 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 O2 3.4055(15) no . .
O1 O3 2.8385(15) no . .
O1 C4 2.9232(19) no . .
O1 C6 3.0194(19) no . .
O1 C10 3.575(2) no . .
O1 C21 3.0365(19) no . .
O2 O3 2.8650(15) no . .
O2 C6 3.0549(19) no . .
O2 C12 2.9313(19) no . .
O2 C21 2.9933(19) no . .
O2 C24 3.582(2) no . .
O3 C13 3.345(2) no . .
O3 C18 3.349(2) no . .
O3 C19 2.856(2) no . .
O3 C25 2.822(2) no . .
C1 C11 2.750(2) no . .
C2 C14 2.754(2) no . .
C2 C19 3.596(2) no . .
C2 C26 3.521(2) no . .
C3 C5 3.464(2) no . .
C3 C10 2.845(2) no . .
C3 C16 3.353(2) no . .
C3 C18 3.560(2) no . .
C3 C22 3.598(2) no . .
C4 C15 2.770(2) no . .
C4 C22 3.546(2) no . .
C5 C7 2.758(2) no . .
C5 C25 3.597(2) no . .
C6 C9 2.803(2) no . .
C6 C13 3.212(2) no . .
C6 C18 3.181(2) no . .
C8 C16 2.753(2) no . .
C10 C33 3.126(3) no . .
C10 C37 2.966(3) no . .
C11 C16 3.567(2) no . .
C11 C26 3.291(2) no . .
C11 C33 3.502(3) no . .
C11 C35 2.864(2) no . .
C12 C20 2.774(2) no . .
C13 C15 3.353(2) no . .
C13 C26 3.554(2) no . .
C15 C28 3.050(2) no . .
C15 C30 3.034(3) no . .
C16 C32 2.876(2) no . .
C16 C36 3.561(2) no . .
C17 C26 3.592(2) no . .
C18 C20 3.334(2) no . .
C20 C31 2.884(2) no . .
C24 C26 2.849(2) no . .
C24 C34 3.016(3) no . .
C24 C36 3.088(3) no . .
O1 C2 3.3488(18) no . 4_565
O1 C3 3.3373(18) no . 4_565
O3 C21 3.4806(19) no . 4_565
C2 O1 3.3488(18) no . 4_565
C2 C2 3.474(2) no . 4_565
C3 O1 3.3373(18) no . 4_565
C16 C37 3.468(3) no . 3_564
C21 O3 3.4806(19) no . 4_565
C36 C36 3.386(2) no . 5_565
C37 C16 3.468(3) no . 3_565
O1 H3 2.1819 no . .
O1 H19A 3.2681 no . .
O1 H19B 2.6743 no . .
O1 H21B 2.6529 no . .
O1 H22 3.1755 no . .
O2 H3 2.5231 no . .
O2 H17 3.1656 no . .
O2 H21B 2.6205 no . .
O2 H25A 2.6835 no . .
O2 H25B 3.2624 no . .
O3 H19B 2.5565 no . .
O3 H25A 2.5131 no . .
C2 H3 3.3972 no . .
C2 H10 3.2617 no . .
C2 H11 3.2026 no . .
C2 H21A 3.2415 no . .
C2 H21B 2.6327 no . .
C2 H22 3.1794 no . .
C3 H16 3.3307 no . .
C4 H3 2.6819 no . .
C5 H16 3.1978 no . .
C5 H17 3.1705 no . .
C5 H21A 3.2476 no . .
C5 H21B 2.6172 no . .
C5 H24 3.2669 no . .
C6 H15 3.2417 no . .
C6 H19A 3.3022 no . .
C6 H19B 2.6638 no . .
C6 H20 3.2506 no . .
C6 H25A 2.6557 no . .
C6 H25B 3.2946 no . .
C7 H32A 2.7394 no . .
C7 H32B 2.7531 no . .
C7 H32C 3.3895 no . .
C7 H34A 2.6841 no . .
C7 H34B 2.7276 no . .
C7 H34C 3.3668 no . .
C7 H36A 2.6607 no . .
C7 H36B 3.3516 no . .
C7 H36C 2.7063 no . .
C9 H28A 2.6660 no . .
C9 H28B 2.7045 no . .
C9 H28C 3.3479 no . .
C9 H30A 2.6801 no . .
C9 H30B 3.3583 no . .
C9 H30C 2.7188 no . .
C9 H31A 3.3718 no . .
C9 H31B 2.7269 no . .
C9 H31C 2.7270 no . .
C10 H11 3.2553 no . .
C10 H22 2.9979 no . .
C10 H33A 2.8189 no . .
C10 H33C 3.4479 no . .
C10 H37A 2.6412 no . .
C10 H37B 3.2051 no . .
C11 H10 3.2693 no . .
C11 H16 3.2306 no . .
C11 H21A 2.6920 no . .
C11 H21B 3.3116 no . .
C11 H33C 3.3695 no . .
C11 H35A 2.6817 no . .
C11 H35C 2.8543 no . .
C12 H3 2.8514 no . .
C13 H3 3.3395 no . .
C13 H15 3.4546 no . .
C14 H33A 2.6584 no . .
C14 H33B 3.3456 no . .
C14 H33C 2.6949 no . .
C14 H35A 2.7259 no . .
C14 H35B 3.3801 no . .
C14 H35C 2.7448 no . .
C14 H37A 2.6740 no . .
C14 H37B 2.7150 no . .
C14 H37C 3.3560 no . .
C15 H20 3.2407 no . .
C15 H25A 3.2671 no . .
C15 H25B 2.6231 no . .
C15 H28A 2.7286 no . .
C15 H28B 3.3441 no . .
C15 H30A 2.7132 no . .
C15 H30C 3.3168 no . .
C16 H11 3.1652 no . .
C16 H21A 2.6888 no . .
C16 H21B 3.3066 no . .
C16 H24 3.2704 no . .
C16 H32A 2.8035 no . .
C16 H32B 2.7520 no . .
C16 H36C 3.4597 no . .
C17 H24 2.9193 no . .
C17 H25A 3.2100 no . .
C17 H25B 2.7545 no . .
C18 H3 2.9693 no . .
C18 H20 3.4436 no . .
C19 H3 2.8636 no . .
C19 H20 2.6826 no . .
C19 H22 2.9455 no . .
C20 H15 3.2393 no . .
C20 H19A 2.6319 no . .
C20 H19B 3.2774 no . .
C20 H28B 3.5395 no . .
C20 H30C 3.5559 no . .
C20 H31B 2.7855 no . .
C20 H31C 2.7868 no . .
C21 H11 2.6721 no . .
C21 H16 2.6938 no . .
C22 H10 2.8971 no . .
C22 H19A 2.7473 no . .
C22 H19B 3.2274 no . .
C23 H16 2.7033 no . .
C23 H24 2.6877 no . .
C24 H16 3.2555 no . .
C24 H17 3.0148 no . .
C24 H34A 2.6918 no . .
C24 H34B 3.2810 no . .
C24 H36A 2.7682 no . .
C24 H36C 3.3987 no . .
C25 H3 3.1920 no . .
C25 H15 2.6739 no . .
C25 H17 2.9525 no . .
C26 H11 3.2264 no . .
C27 H15 2.6548 no . .
C27 H20 2.7354 no . .
C28 H15 2.8802 no . .
C28 H30A 2.6979 no . .
C28 H30B 2.6648 no . .
C28 H30C 3.3480 no . .
C28 H31A 2.6550 no . .
C28 H31B 2.6698 no . .
C28 H31C 3.3338 no . .
C29 H10 2.6849 no . .
C29 H11 2.6942 no . .
C30 H15 2.8484 no . .
C30 H28A 2.6963 no . .
C30 H28B 3.3500 no . .
C30 H28C 2.6611 no . .
C30 H31A 2.6567 no . .
C30 H31B 3.3409 no . .
C30 H31C 2.6743 no . .
C31 H20 2.5053 no . .
C31 H28A 3.3322 no . .
C31 H28B 2.6644 no . .
C31 H28C 2.6644 no . .
C31 H30A 3.3374 no . .
C31 H30B 2.6702 no . .
C31 H30C 2.6702 no . .
C32 H16 2.4685 no . .
C32 H34A 3.3350 no . .
C32 H34B 2.6626 no . .
C32 H34C 2.6626 no . .
C32 H36A 3.3388 no . .
C32 H36B 2.6712 no . .
C32 H36C 2.6712 no . .
C33 H10 3.0584 no . .
C33 H35A 2.6807 no . .
C33 H35B 2.6555 no . .
C33 H35C 3.3373 no . .
C33 H37A 2.6909 no . .
C33 H37B 3.3432 no . .
C33 H37C 2.6629 no . .
C34 H24 2.8306 no . .
C34 H32A 2.6770 no . .
C34 H32B 3.3368 no . .
C34 H32C 2.6432 no . .
C34 H36A 2.6965 no . .
C34 H36B 2.6557 no . .
C34 H36C 3.3466 no . .
C35 H11 2.4604 no . .
C35 H33A 3.3367 no . .
C35 H33B 2.6692 no . .
C35 H33C 2.6692 no . .
C35 H37A 3.3310 no . .
C35 H37B 2.6600 no . .
C35 H37C 2.6600 no . .
C36 H24 2.9636 no . .
C36 H32A 3.3390 no . .
C36 H32B 2.6710 no . .
C36 H32C 2.6710 no . .
C36 H34A 2.6944 no . .
C36 H34B 3.3450 no . .
C36 H34C 2.6622 no . .
C37 H10 2.7340 no . .
C37 H33A 2.6931 no . .
C37 H33B 2.6611 no . .
C37 H33C 3.3428 no . .
C37 H35A 3.3313 no . .
C37 H35B 2.6590 no . .
C37 H35C 2.6591 no . .
H3 H19B 2.6194 no . .
H3 H21B 2.8359 no . .
H3 H25A 2.9659 no . .
H10 H22 2.9753 no . .
H10 H33A 2.5331 no . .
H10 H33C 3.5798 no . .
H10 H37A 2.1267 no . .
H10 H37B 3.1155 no . .
H10 H37C 3.5700 no . .
H11 H16 2.6151 no . .
H11 H21A 2.5572 no . .
H11 H21B 3.5787 no . .
H11 H33C 3.4210 no . .
H11 H35A 2.0860 no . .
H11 H35B 3.4172 no . .
H11 H35C 2.3945 no . .
H15 H25A 3.5009 no . .
H15 H25B 2.4220 no . .
H15 H28A 2.3087 no . .
H15 H28B 3.3568 no . .
H15 H30A 2.2706 no . .
H15 H30C 3.3091 no . .
H16 H21A 2.5448 no . .
H16 H21B 3.5787 no . .
H16 H32A 2.3143 no . .
H16 H32B 2.1763 no . .
H16 H32C 3.4339 no . .
H16 H36C 3.5297 no . .
H17 H24 3.0031 no . .
H17 H25A 3.5922 no . .
H17 H25B 2.7654 no . .
H19A H20 2.4345 no . .
H19A H22 2.7613 no . .
H19B H20 3.5137 no . .
H20 H31A 3.4721 no . .
H20 H31B 2.2757 no . .
H20 H31C 2.2788 no . .
H24 H34A 2.2386 no . .
H24 H34B 3.2624 no . .
H24 H36A 2.4026 no . .
H24 H36C 3.4589 no . .
H28A H30A 2.5274 no . .
H28A H30B 2.9618 no . .
H28A H30C 3.5950 no . .
H28A H31A 3.5528 no . .
H28A H31B 3.5639 no . .
H28B H30A 3.5984 no . .
H28B H30B 3.5567 no . .
H28B H31A 2.9339 no . .
H28B H31B 2.4801 no . .
H28B H31C 3.5649 no . .
H28C H30A 2.9588 no . .
H28C H30B 2.4541 no . .
H28C H30C 3.5525 no . .
H28C H31A 2.4642 no . .
H28C H31B 2.9557 no . .
H28C H31C 3.5578 no . .
H30A H31A 3.5545 no . .
H30A H31C 3.5679 no . .
H30B H31A 2.4665 no . .
H30B H31B 3.5638 no . .
H30B H31C 2.9610 no . .
H30C H31A 2.9351 no . .
H30C H31B 3.5720 no . .
H30C H31C 2.4853 no . .
H32A H34A 3.5703 no . .
H32A H34B 2.4853 no . .
H32A H34C 2.9652 no . .
H32A H35A 3.3757 no . .
H32A H36B 3.5671 no . .
H32A H36C 3.5671 no . .
H32B H34B 3.5688 no . .
H32B H34C 3.5528 no . .
H32B H36A 3.5667 no . .
H32B H36B 2.9528 no . .
H32B H36C 2.4816 no . .
H32C H34A 3.5445 no . .
H32C H34B 2.9154 no . .
H32C H34C 2.4490 no . .
H32C H36A 3.5668 no . .
H32C H36B 2.4815 no . .
H32C H36C 2.9529 no . .
H33A H35A 3.5733 no . .
H33A H35B 3.5543 no . .
H33A H37A 2.5214 no . .
H33A H37B 3.5911 no . .
H33A H37C 2.9622 no . .
H33B H35A 2.9689 no . .
H33B H35B 2.4652 no . .
H33B H35C 3.5592 no . .
H33B H37A 2.9561 no . .
H33B H37B 3.5536 no . .
H33B H37C 2.4570 no . .
H33C H35A 2.4922 no . .
H33C H35B 2.9315 no . .
H33C H35C 3.5712 no . .
H33C H37A 3.5900 no . .
H33C H37C 3.5536 no . .
H34A H36A 2.5271 no . .
H34A H36B 2.9515 no . .
H34A H36C 3.5963 no . .
H34B H36A 3.5945 no . .
H34B H36B 3.5482 no . .
H34C H36A 2.9643 no . .
H34C H36B 2.4487 no . .
H34C H36C 3.5526 no . .
H35A H37B 3.5572 no . .
H35A H37C 3.5572 no . .
H35B H37A 3.5560 no . .
H35B H37B 2.9402 no . .
H35B H37C 2.4666 no . .
H35C H37A 3.5561 no . .
H35C H37B 2.4666 no . .
H35C H37C 2.9402 no . .
O1 H21A 3.4512 no . 4_565
O1 H21B 3.3850 no . 4_565
O1 H30B 3.0321 no . 4_555
O2 H10 3.5826 no . 2_554
O2 H22 2.8623 no . 2_554
O2 H30A 3.0107 no . 4_555
O3 H10 3.3682 no . 2_554
O3 H21A 2.6364 no . 4_565
O3 H21B 3.5707 no . 4_565
O3 H32C 3.0982 no . 6_565
O3 H34C 3.2449 no . 6_565
O3 H37A 3.3160 no . 2_554
C1 H30B 2.9427 no . 4_555
C2 H30B 2.7395 no . 4_555
C3 H3 3.5609 no . 4_565
C3 H19B 3.3173 no . 4_565
C3 H28C 3.4246 no . 4_555
C3 H30B 3.1841 no . 4_555
C4 H32C 3.1637 no . 6_565
C4 H36B 3.0902 no . 6_565
C5 H22 2.7805 no . 2_554
C5 H28A 3.2611 no . 4_555
C5 H30A 3.0674 no . 4_555
C6 H32C 2.7860 no . 6_565
C7 H28A 2.8810 no . 4_555
C7 H37B 3.2972 no . 3_564
C8 H15 3.0088 no . 4_555
C8 H20 3.5782 no . 2_554
C8 H22 2.9519 no . 2_554
C8 H28A 3.1022 no . 4_555
C8 H30A 3.3328 no . 4_555
C9 H30C 3.0810 no . 4_555
C10 H25A 3.1965 no . 2_555
C10 H30B 3.5110 no . 4_555
C10 H31A 3.5273 no . 4_555
C11 H19B 2.8895 no . 4_565
C11 H28C 3.1475 no . 4_555
C12 H30A 3.4115 no . 4_555
C12 H32C 3.0620 no . 6_565
C13 H17 3.5959 no . 4_555
C13 H22 3.0620 no . 2_554
C13 H30A 3.2000 no . 4_555
C14 H19B 3.3697 no . 4_565
C14 H28C 3.4475 no . 4_555
C15 H30A 3.3942 no . 4_555
C15 H30C 3.4459 no . 4_555
C15 H32C 3.5786 no . 6_565
C16 H28A 3.0817 no . 4_555
C16 H28C 3.3540 no . 4_555
C16 H37A 3.3674 no . 3_564
C16 H37B 3.0367 no . 3_564
C16 H37C 3.4362 no . 3_564
C17 H15 3.0042 no . 4_555
C17 H17 3.2142 no . 4_555
C17 H22 3.1080 no . 2_554
C17 H25B 3.2542 no . 4_555
C17 H30A 3.4092 no . 4_555
C17 H31C 3.2917 no . 2_554
C18 H30B 3.3425 no . 4_555
C19 H35C 3.5696 no . 4_565
C19 H36B 3.0582 no . 6_565
C19 H37B 3.5483 no . 4_565
C20 H30C 3.1565 no . 4_555
C20 H36B 3.5509 no . 6_565
C21 H3 3.0354 no . 4_565
C21 H21B 3.4071 no . 4_565
C21 H37A 3.5722 no . 3_564
C22 H30B 3.3336 no . 4_555
C24 H15 3.2995 no . 4_555
C24 H19A 3.4128 no . 2_554
C24 H20 3.2911 no . 2_554
C24 H28A 2.9079 no . 4_555
C25 H10 3.4327 no . 2_554
C25 H17 3.4429 no . 4_555
C25 H31A 3.1534 no . 3_554
C25 H31C 3.3400 no . 3_554
C25 H33A 3.4788 no . 2_554
C26 H22 3.4196 no . 2_554
C26 H28A 3.3159 no . 4_555
C26 H28C 3.4931 no . 4_555
C26 H37A 3.5677 no . 3_564
C26 H37B 3.5734 no . 3_564
C27 H30C 3.5754 no . 4_555
C28 H33B 3.2966 no . 8_546
C28 H33C 3.5473 no . 4_555
C28 H34B 3.1764 no . 4_555
C28 H35B 3.2814 no . 8_546
C30 H30C 3.1791 no . 4_555
C31 H17 3.4379 no . 2_555
C31 H24 3.4528 no . 2_555
C31 H25A 3.5390 no . 3_555
C31 H25B 2.9322 no . 3_555
C31 H35B 3.3963 no . 8_546
C32 H33B 3.5019 no . 5_566
C32 H37C 3.4894 no . 3_564
C33 H25A 3.5420 no . 2_555
C33 H28B 3.4802 no . 8_456
C33 H31A 3.3746 no . 4_555
C33 H32A 3.2567 no . 5_566
C33 H33C 3.2166 no . 5_566
C33 H34B 3.5098 no . 5_566
C34 H28A 3.4198 no . 4_555
C34 H33B 3.5749 no . 5_566
C34 H35C 3.5641 no . 7_545
C34 H37C 3.2930 no . 5_566
C35 H28B 3.3237 no . 8_456
C35 H31B 3.3468 no . 8_456
C35 H34A 3.5693 no . 7_555
C35 H36A 3.5793 no . 7_555
C35 H36C 3.5365 no . 3_565
C36 H19A 3.5877 no . 2_554
C36 H35C 3.3265 no . 7_545
C36 H36A 3.1337 no . 5_565
C36 H36B 3.2665 no . 5_565
C36 H36C 3.1892 no . 5_565
C36 H37B 3.4243 no . 3_564
C37 H16 3.2150 no . 3_565
C37 H32B 3.2687 no . 3_565
C37 H34B 3.3879 no . 5_566
C37 H36C 3.2246 no . 3_565
H3 C3 3.5609 no . 4_565
H3 C21 3.0354 no . 4_565
H3 H10 3.5130 no . 2_554
H3 H21A 2.3557 no . 4_565
H3 H21B 2.9618 no . 4_565
H10 O2 3.5826 no . 2_555
H10 O3 3.3682 no . 2_555
H10 C25 3.4327 no . 2_555
H10 H3 3.5130 no . 2_555
H10 H25A 2.5562 no . 2_555
H11 H19B 2.8273 no . 4_565
H11 H28C 3.2997 no . 4_555
H11 H34C 3.2656 no . 7_555
H15 C8 3.0088 no . 4_555
H15 C17 3.0042 no . 4_555
H15 C24 3.2995 no . 4_555
H15 H17 3.0999 no . 4_555
H15 H24 3.3789 no . 4_555
H16 C37 3.2150 no . 3_564
H16 H28C 3.5329 no . 4_555
H16 H34C 3.5907 no . 7_555
H16 H37A 3.1061 no . 3_564
H16 H37B 3.0308 no . 3_564
H16 H37C 2.9627 no . 3_564
H17 C13 3.5959 no . 4_555
H17 C17 3.2142 no . 4_555
H17 C25 3.4429 no . 4_555
H17 C31 3.4379 no . 2_554
H17 H15 3.0999 no . 4_555
H17 H17 2.4913 no . 4_555
H17 H20 3.2834 no . 2_554
H17 H25B 2.6275 no . 4_555
H17 H31C 2.4881 no . 2_554
H17 H31C 3.3354 no . 3_554
H19A C24 3.4128 no . 2_555
H19A C36 3.5877 no . 2_555
H19A H24 3.4816 no . 2_555
H19A H35C 3.3263 no . 4_565
H19A H36A 3.1402 no . 2_555
H19A H36B 2.8730 no . 6_565
H19A H36C 3.1590 no . 2_555
H19A H37B 2.8949 no . 4_565
H19B C3 3.3173 no . 4_565
H19B C11 2.8895 no . 4_565
H19B C14 3.3697 no . 4_565
H19B H11 2.8273 no . 4_565
H19B H21A 3.2272 no . 4_565
H19B H34C 3.0957 no . 6_565
H19B H35C 2.8882 no . 4_565
H19B H36B 2.7750 no . 6_565
H19B H37B 3.4470 no . 4_565
H20 C8 3.5782 no . 2_555
H20 C24 3.2911 no . 2_555
H20 H17 3.2834 no . 2_555
H20 H24 2.7886 no . 2_555
H20 H30C 3.4209 no . 4_555
H20 H36A 3.2888 no . 2_555
H21A O1 3.4512 no . 4_565
H21A O3 2.6364 no . 4_565
H21A H3 2.3557 no . 4_565
H21A H19B 3.2272 no . 4_565
H21A H21B 3.5144 no . 4_565
H21A H34C 3.5608 no . 7_555
H21A H37A 2.8271 no . 3_564
H21B O1 3.3850 no . 4_565
H21B O3 3.5707 no . 4_565
H21B C21 3.4071 no . 4_565
H21B H3 2.9618 no . 4_565
H21B H21A 3.5144 no . 4_565
H21B H21B 2.5566 no . 4_565
H22 O2 2.8623 no . 2_555
H22 C5 2.7805 no . 2_555
H22 C8 2.9519 no . 2_555
H22 C13 3.0620 no . 2_555
H22 C17 3.1080 no . 2_555
H22 C26 3.4196 no . 2_555
H24 C31 3.4528 no . 2_554
H24 H15 3.3789 no . 4_555
H24 H19A 3.4816 no . 2_554
H24 H20 2.7886 no . 2_554
H24 H25B 3.4585 no . 4_555
H24 H28A 3.3619 no . 4_555
H24 H31B 2.8900 no . 2_554
H24 H31C 3.1234 no . 2_554
H25A C10 3.1965 no . 2_554
H25A C31 3.5390 no . 3_554
H25A C33 3.5420 no . 2_554
H25A H10 2.5562 no . 2_554
H25A H31A 2.8093 no . 3_554
H25A H31C 3.4717 no . 3_554
H25A H32C 3.5266 no . 6_565
H25A H33A 2.5744 no . 2_554
H25B C17 3.2542 no . 4_555
H25B C31 2.9322 no . 3_554
H25B H17 2.6275 no . 4_555
H25B H24 3.4585 no . 4_555
H25B H31A 2.6334 no . 3_554
H25B H31B 3.2378 no . 3_554
H25B H31C 2.4967 no . 3_554
H28A C5 3.2611 no . 4_555
H28A C7 2.8810 no . 4_555
H28A C8 3.1022 no . 4_555
H28A C16 3.0817 no . 4_555
H28A C24 2.9079 no . 4_555
H28A C26 3.3159 no . 4_555
H28A C34 3.4198 no . 4_555
H28A H24 3.3619 no . 4_555
H28A H34A 3.4441 no . 4_555
H28A H34B 2.7969 no . 4_555
H28B C33 3.4802 no . 8_546
H28B C35 3.3237 no . 8_546
H28B H33B 2.6216 no . 8_546
H28B H33C 3.4257 no . 4_555
H28B H34B 2.7476 no . 4_555
H28B H35B 2.4039 no . 8_546
H28B H37C 3.1014 no . 8_546
H28C C3 3.4246 no . 4_555
H28C C11 3.1475 no . 4_555
H28C C14 3.4475 no . 4_555
H28C C16 3.3540 no . 4_555
H28C C26 3.4931 no . 4_555
H28C H11 3.2997 no . 4_555
H28C H16 3.5329 no . 4_555
H28C H33B 3.1687 no . 8_546
H28C H33C 2.8521 no . 4_555
H28C H34B 3.5536 no . 4_555
H28C H35B 3.5411 no . 8_546
H30A O2 3.0107 no . 4_555
H30A C5 3.0674 no . 4_555
H30A C8 3.3328 no . 4_555
H30A C12 3.4115 no . 4_555
H30A C13 3.2000 no . 4_555
H30A C15 3.3942 no . 4_555
H30A C17 3.4092 no . 4_555
H30A H30C 3.3832 no . 4_555
H30B O1 3.0321 no . 4_555
H30B C1 2.9427 no . 4_555
H30B C2 2.7395 no . 4_555
H30B C3 3.1841 no . 4_555
H30B C10 3.5110 no . 4_555
H30B C18 3.3425 no . 4_555
H30B C22 3.3336 no . 4_555
H30C C9 3.0810 no . 4_555
H30C C15 3.4459 no . 4_555
H30C C20 3.1565 no . 4_555
H30C C27 3.5754 no . 4_555
H30C C30 3.1791 no . 4_555
H30C H20 3.4209 no . 4_555
H30C H30A 3.3832 no . 4_555
H30C H30C 2.3901 no . 4_555
H30C H31C 3.3988 no . 4_555
H31A C10 3.5273 no . 4_555
H31A C25 3.1534 no . 3_555
H31A C33 3.3746 no . 4_555
H31A H25A 2.8093 no . 3_555
H31A H25B 2.6334 no . 3_555
H31A H33A 2.9007 no . 4_555
H31A H33C 2.9661 no . 4_555
H31B C35 3.3468 no . 8_546
H31B H24 2.8900 no . 2_555
H31B H25B 3.2378 no . 3_555
H31B H33C 3.5472 no . 4_555
H31B H35A 3.3900 no . 8_546
H31B H35B 2.5647 no . 8_546
H31C C17 3.2917 no . 2_555
H31C C25 3.3400 no . 3_555
H31C H17 2.4881 no . 2_555
H31C H17 3.3354 no . 3_555
H31C H24 3.1234 no . 2_555
H31C H25A 3.4717 no . 3_555
H31C H25B 2.4967 no . 3_555
H31C H30C 3.3988 no . 4_555
H32A C33 3.2567 no . 5_566
H32A H33A 3.0177 no . 5_566
H32A H33B 2.6601 no . 5_566
H32B C37 3.2687 no . 3_564
H32B H34A 3.4218 no . 7_555
H32B H34B 3.3557 no . 7_555
H32B H37B 3.1758 no . 3_564
H32B H37C 2.5465 no . 3_564
H32C O3 3.0982 no . 6_465
H32C C4 3.1637 no . 6_465
H32C C6 2.7860 no . 6_465
H32C C12 3.0620 no . 6_465
H32C C15 3.5786 no . 6_465
H32C H25A 3.5266 no . 6_465
H32C H33A 3.4214 no . 5_566
H33A C25 3.4788 no . 2_555
H33A H25A 2.5744 no . 2_555
H33A H31A 2.9007 no . 4_555
H33A H32A 3.0177 no . 5_566
H33A H32C 3.4214 no . 5_566
H33A H34B 3.5744 no . 5_566
H33B C28 3.2966 no . 8_456
H33B C32 3.5019 no . 5_566
H33B C34 3.5749 no . 5_566
H33B H28B 2.6216 no . 8_456
H33B H28C 3.1687 no . 8_456
H33B H32A 2.6601 no . 5_566
H33B H33C 2.9709 no . 5_566
H33B H34B 2.7377 no . 5_566
H33B H35A 3.4077 no . 5_566
H33C C28 3.5473 no . 4_555
H33C C33 3.2166 no . 5_566
H33C H28B 3.4257 no . 4_555
H33C H28C 2.8521 no . 4_555
H33C H31A 2.9661 no . 4_555
H33C H31B 3.5472 no . 4_555
H33C H33B 2.9709 no . 5_566
H33C H33C 2.6112 no . 5_566
H33C H35A 3.1059 no . 5_566
H33C H35B 3.3653 no . 5_566
H34A C35 3.5693 no . 7_545
H34A H28A 3.4441 no . 4_555
H34A H32B 3.4218 no . 7_545
H34A H35A 3.2511 no . 7_545
H34A H35C 3.1391 no . 7_545
H34B C28 3.1764 no . 4_555
H34B C33 3.5098 no . 5_566
H34B C37 3.3879 no . 5_566
H34B H28A 2.7969 no . 4_555
H34B H28B 2.7476 no . 4_555
H34B H28C 3.5536 no . 4_555
H34B H32B 3.3557 no . 7_545
H34B H33A 3.5744 no . 5_566
H34B H33B 2.7377 no . 5_566
H34B H37A 3.4490 no . 5_566
H34B H37C 2.5851 no . 5_566
H34C O3 3.2449 no . 6_465
H34C H11 3.2656 no . 7_545
H34C H16 3.5907 no . 7_545
H34C H19B 3.0957 no . 6_465
H34C H21A 3.5608 no . 7_545
H34C H35C 3.1983 no . 7_545
H34C H37A 3.4276 no . 5_566
H34C H37C 3.1973 no . 5_566
H35A H31B 3.3900 no . 8_456
H35A H33B 3.4077 no . 5_566
H35A H33C 3.1059 no . 5_566
H35A H34A 3.2511 no . 7_555
H35B C28 3.2814 no . 8_456
H35B C31 3.3963 no . 8_456
H35B H28B 2.4039 no . 8_456
H35B H28C 3.5411 no . 8_456
H35B H31B 2.5647 no . 8_456
H35B H33C 3.3653 no . 5_566
H35B H36A 3.4841 no . 7_555
H35B H36C 3.3643 no . 3_565
H35C C19 3.5696 no . 4_565
H35C C34 3.5641 no . 7_555
H35C C36 3.3265 no . 7_555
H35C H19A 3.3263 no . 4_565
H35C H19B 2.8882 no . 4_565
H35C H34A 3.1391 no . 7_555
H35C H34C 3.1983 no . 7_555
H35C H36A 2.8707 no . 7_555
H35C H36B 2.9265 no . 7_555
H35C H36C 2.9582 no . 3_565
H36A C35 3.5793 no . 7_545
H36A C36 3.1337 no . 5_565
H36A H19A 3.1402 no . 2_554
H36A H20 3.2888 no . 2_554
H36A H35B 3.4841 no . 7_545
H36A H35C 2.8707 no . 7_545
H36A H36A 3.1775 no . 5_565
H36A H36B 2.8956 no . 5_565
H36A H36C 2.8081 no . 5_565
H36B C4 3.0902 no . 6_465
H36B C19 3.0582 no . 6_465
H36B C20 3.5509 no . 6_465
H36B C36 3.2665 no . 5_565
H36B H19A 2.8730 no . 6_465
H36B H19B 2.7750 no . 6_465
H36B H35C 2.9265 no . 7_545
H36B H36A 2.8956 no . 5_565
H36B H36B 3.4345 no . 5_565
H36B H36C 2.9556 no . 5_565
H36C C35 3.5365 no . 3_564
H36C C36 3.1892 no . 5_565
H36C C37 3.2246 no . 3_564
H36C H19A 3.1590 no . 2_554
H36C H35B 3.3643 no . 3_564
H36C H35C 2.9582 no . 3_564
H36C H36A 2.8081 no . 5_565
H36C H36B 2.9556 no . 5_565
H36C H36C 3.2859 no . 5_565
H36C H37B 2.5795 no . 3_564
H36C H37C 3.0366 no . 3_564
H37A O3 3.3160 no . 2_555
H37A C16 3.3674 no . 3_565
H37A C21 3.5722 no . 3_565
H37A C26 3.5677 no . 3_565
H37A H16 3.1061 no . 3_565
H37A H21A 2.8271 no . 3_565
H37A H34B 3.4490 no . 5_566
H37A H34C 3.4276 no . 5_566
H37B C7 3.2972 no . 3_565
H37B C16 3.0367 no . 3_565
H37B C19 3.5483 no . 4_565
H37B C26 3.5734 no . 3_565
H37B C36 3.4243 no . 3_565
H37B H16 3.0308 no . 3_565
H37B H19A 2.8949 no . 4_565
H37B H19B 3.4470 no . 4_565
H37B H32B 3.1758 no . 3_565
H37B H36C 2.5795 no . 3_565
H37C C16 3.4362 no . 3_565
H37C C32 3.4894 no . 3_565
H37C C34 3.2930 no . 5_566
H37C H16 2.9627 no . 3_565
H37C H28B 3.1014 no . 8_456
H37C H32B 2.5465 no . 3_565
H37C H34B 2.5851 no . 5_566
H37C H34C 3.1973 no . 5_566
H37C H36C 3.0366 no . 3_565

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3 O1 . . . 2.8385(15) 0.840 2.182 135.0 no
O3 H3 O2 . . . 2.8650(15) 0.840 2.523 105.6 no

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



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
'15,35,55-tri-tert-butyl-12-hydroxy-1-(1,3)-benzena-3,5(2,7) benzofuranacyclohexaphane'
####################################################################### 
# 
# 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_yt1412b
_database_code_depnum_ccdc_archive 'CCDC 1049090'
_audit_update_record             
;
2015-07-17 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C38 H44 O3'
_chemical_formula_moiety         'C38 H44 O3'
_chemical_formula_weight         548.76
_chemical_melting_point          '247--248 \%C.'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   17.5245(3)
_cell_length_b                   13.6997(3)
_cell_length_c                   26.7366(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.033(7)
_cell_angle_gamma                90.0000
_cell_volume                     6227.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    27747
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      68.31
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368.00
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  0.894

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

_diffrn_ambient_temperature      123
_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            35298
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         3.408
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_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             5695
_reflns_number_gt                4654
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1638
_refine_ls_wR_factor_gt          0.1541
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5695
_refine_ls_number_parameters     370
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0724P)²+11.4692P] 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         0.88
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(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
O1 O 0.22693(9) 0.14265(13) 0.15990(6) 0.0340(4) Uani 1 8 d . . .
O2 O 0.07535(9) 0.05117(11) 0.12449(6) 0.0286(4) Uani 1 8 d . . .
O3 O 0.10134(9) 0.26383(11) 0.08621(6) 0.0276(4) Uani 1 8 d . . .
C1 C 0.19678(13) 0.17701(18) 0.20012(8) 0.0289(5) Uani 1 8 d . . .
C2 C 0.16425(13) 0.11026(17) 0.22867(9) 0.0295(5) Uani 1 8 d . . .
C3 C 0.13827(13) 0.14412(18) 0.27064(9) 0.0301(5) Uani 1 8 d . . .
C4 C 0.14203(13) 0.24279(17) 0.28448(8) 0.0280(5) Uani 1 8 d . . .
C5 C 0.17004(12) 0.30751(17) 0.25313(8) 0.0275(5) Uani 1 8 d . . .
C6 C 0.19726(12) 0.27630(18) 0.21040(8) 0.0283(5) Uani 1 8 d . . .
C7 C 0.11270(14) 0.27597(19) 0.33150(9) 0.0324(5) Uani 1 8 d . . .
C8 C 0.16617(16) 0.2308(2) 0.38081(10) 0.0446(7) Uani 1 8 d . . .
C9 C 0.02872(14) 0.2396(2) 0.32720(10) 0.0395(6) Uani 1 8 d . . .
C10 C 0.11408(18) 0.3858(2) 0.33740(11) 0.0464(7) Uani 1 8 d . . .
C11 C 0.30994(14) 0.1289(2) 0.17557(10) 0.0433(7) Uani 1 8 d . . .
C12 C 0.14884(14) 0.00585(17) 0.21026(9) 0.0335(5) Uani 1 8 d . . .
C13 C 0.07445(14) -0.00048(16) 0.16858(9) 0.0299(5) Uani 1 8 d . . .
C14 C 0.00430(14) -0.04291(17) 0.16555(9) 0.0310(5) Uani 1 8 d . . .
C15 C -0.04526(13) -0.01755(16) 0.11569(8) 0.0280(5) Uani 1 8 d . . .
C16 C -0.12280(14) -0.03638(17) 0.08885(9) 0.0295(5) Uani 1 8 d . . .
C17 C -0.15131(13) 0.00353(17) 0.03979(9) 0.0289(5) Uani 1 8 d . . .
C18 C -0.10129(13) 0.06294(16) 0.01924(8) 0.0269(5) Uani 1 8 d . . .
C19 C -0.02392(13) 0.08414(16) 0.04470(8) 0.0257(5) Uani 1 8 d . . .
C20 C 0.00179(12) 0.04102(16) 0.09272(8) 0.0257(5) Uani 1 8 d . . .
C21 C -0.23683(14) -0.01538(19) 0.01008(9) 0.0348(6) Uani 1 8 d . . .
C22 C -0.29148(17) 0.0434(3) 0.03527(13) 0.0625(9) Uani 1 8 d . . .
C23 C -0.2571(2) -0.1240(3) 0.01383(14) 0.0687(10) Uani 1 8 d . . .
C24 C -0.25134(18) 0.0086(3) -0.04625(11) 0.0706(11) Uani 1 8 d . . .
C25 C 0.02835(13) 0.14985(17) 0.02223(8) 0.0282(5) Uani 1 8 d . . .
C26 C 0.03688(12) 0.25013(17) 0.04491(8) 0.0259(5) Uani 1 8 d . . .
C27 C -0.00617(13) 0.33238(17) 0.03425(8) 0.0285(5) Uani 1 8 d . . .
C28 C 0.03104(13) 0.40493(17) 0.07106(8) 0.0270(5) Uani 1 8 d . . .
C29 C 0.01500(13) 0.50182(17) 0.08119(9) 0.0288(5) Uani 1 8 d . . .
C30 C 0.06466(14) 0.54998(17) 0.12223(9) 0.0299(5) Uani 1 8 d . . .
C31 C 0.13073(14) 0.49922(17) 0.15170(9) 0.0306(5) Uani 1 8 d . . .
C32 C 0.14897(13) 0.40387(17) 0.14281(8) 0.0288(5) Uani 1 8 d . . .
C33 C 0.09638(13) 0.35863(16) 0.10181(8) 0.0265(5) Uani 1 8 d . . .
C34 C 0.04975(15) 0.65563(18) 0.13659(9) 0.0344(6) Uani 1 8 d . . .
C35 C -0.02580(16) 0.69751(19) 0.10210(10) 0.0396(6) Uani 1 8 d . . .
C36 C 0.11837(18) 0.7204(2) 0.13135(14) 0.0564(8) Uani 1 8 d . . .
C37 C 0.03980(19) 0.6581(2) 0.19227(10) 0.0504(7) Uani 1 8 d . . .
C38 C 0.21985(13) 0.35078(18) 0.17469(9) 0.0302(5) Uani 1 8 d . . .
H3 H 0.11724 0.09875 0.2906 0.0361 Uiso 1 8 calc R . .
H5 H 0.17084 0.37526 0.26081 0.0330 Uiso 1 8 calc R . .
H8A H 0.16588 0.15957 0.37756 0.0535 Uiso 1 8 calc R . .
H8B H 0.21999 0.25514 0.38526 0.0535 Uiso 1 8 calc R . .
H8C H 0.14645 0.24922 0.4108 0.0535 Uiso 1 8 calc R . .
H9A H 0.02717 0.16843 0.32335 0.0474 Uiso 1 8 calc R . .
H9B H 0.01207 0.2576 0.35841 0.0474 Uiso 1 8 calc R . .
H9C H -0.00681 0.26947 0.29708 0.0474 Uiso 1 8 calc R . .
H10A H 0.16762 0.40985 0.34019 0.0557 Uiso 1 8 calc R . .
H10B H 0.07832 0.41528 0.30726 0.0557 Uiso 1 8 calc R . .
H10C H 0.0972 0.40341 0.36859 0.0557 Uiso 1 8 calc R . .
H11A H 0.32913 0.10474 0.14635 0.0520 Uiso 1 8 calc R . .
H11B H 0.33547 0.19125 0.18738 0.0520 Uiso 1 8 calc R . .
H11C H 0.3223 0.08134 0.20375 0.0520 Uiso 1 8 calc R . .
H12A H 0.19347 -0.01804 0.19696 0.0402 Uiso 1 8 calc R . .
H12B H 0.14448 -0.03623 0.23954 0.0402 Uiso 1 8 calc R . .
H14 H -0.00996 -0.08199 0.1912 0.0372 Uiso 1 8 calc R . .
H16 H -0.15581 -0.07599 0.10385 0.0354 Uiso 1 8 calc R . .
H18 H -0.12137 0.09033 -0.01399 0.0323 Uiso 1 8 calc R . .
H22A H -0.28106 0.02662 0.07194 0.0750 Uiso 1 8 calc R . .
H22B H -0.28216 0.11324 0.03162 0.0750 Uiso 1 8 calc R . .
H22C H -0.34629 0.02793 0.01843 0.0750 Uiso 1 8 calc R . .
H23A H -0.2484 -0.1426 0.05017 0.0824 Uiso 1 8 calc R . .
H23B H -0.31244 -0.13485 -0.0037 0.0824 Uiso 1 8 calc R . .
H23C H -0.22354 -0.16365 -0.00259 0.0824 Uiso 1 8 calc R . .
H24A H -0.21574 -0.02976 -0.06165 0.0847 Uiso 1 8 calc R . .
H24B H -0.30595 -0.00696 -0.06352 0.0847 Uiso 1 8 calc R . .
H24C H -0.24182 0.07835 -0.05034 0.0847 Uiso 1 8 calc R . .
H25A H 0.08109 0.11966 0.02793 0.0339 Uiso 1 8 calc R . .
H25B H 0.00638 0.15497 -0.01545 0.0339 Uiso 1 8 calc R . .
H27 H -0.05243 0.34088 0.00745 0.0343 Uiso 1 8 calc R . .
H29 H -0.02927 0.5344 0.06032 0.0345 Uiso 1 8 calc R . .
H31 H 0.1647 0.533 0.17937 0.0367 Uiso 1 8 calc R . .
H35A H -0.07062 0.65691 0.10492 0.0475 Uiso 1 8 calc R . .
H35B H -0.03365 0.76425 0.11306 0.0475 Uiso 1 8 calc R . .
H35C H -0.02154 0.69819 0.06623 0.0475 Uiso 1 8 calc R . .
H36A H 0.16744 0.69477 0.15319 0.0677 Uiso 1 8 calc R . .
H36B H 0.1219 0.72098 0.09532 0.0677 Uiso 1 8 calc R . .
H36C H 0.10978 0.78704 0.14216 0.0677 Uiso 1 8 calc R . .
H37A H -0.00439 0.61618 0.19491 0.0605 Uiso 1 8 calc R . .
H37B H 0.08806 0.63437 0.21589 0.0605 Uiso 1 8 calc R . .
H37C H 0.0294 0.72518 0.20144 0.0605 Uiso 1 8 calc R . .
H38A H 0.25654 0.39881 0.19539 0.0363 Uiso 1 8 calc R . .
H38B H 0.24758 0.31742 0.15138 0.0363 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_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 C1 1.390(3) yes . .
O1 C11 1.425(3) yes . .
O2 C13 1.378(3) yes . .
O2 C20 1.368(2) yes . .
O3 C26 1.388(2) yes . .
O3 C33 1.373(3) yes . .
C1 C2 1.398(4) yes . .
C1 C6 1.387(3) yes . .
C2 C3 1.389(4) yes . .
C2 C12 1.516(3) yes . .
C3 C4 1.399(3) yes . .
C4 C5 1.389(3) yes . .
C4 C7 1.538(4) yes . .
C5 C6 1.407(3) yes . .
C6 C38 1.514(3) yes . .
C7 C8 1.549(3) yes . .
C7 C9 1.531(4) yes . .
C7 C10 1.512(4) yes . .
C12 C13 1.498(3) yes . .
C13 C14 1.344(3) yes . .
C14 C15 1.446(3) yes . .
C15 C16 1.398(3) yes . .
C15 C20 1.395(3) yes . .
C16 C17 1.397(3) yes . .
C17 C18 1.402(3) yes . .
C17 C21 1.538(3) yes . .
C18 C19 1.392(3) yes . .
C19 C20 1.386(3) yes . .
C19 C25 1.509(3) yes . .
C21 C22 1.527(4) yes . .
C21 C23 1.539(4) yes . .
C21 C24 1.502(4) yes . .
C25 C26 1.494(3) yes . .
C26 C27 1.348(3) yes . .
C27 C28 1.439(3) yes . .
C28 C29 1.397(3) yes . .
C28 C33 1.390(3) yes . .
C29 C30 1.391(3) yes . .
C30 C31 1.415(3) yes . .
C30 C34 1.536(3) yes . .
C31 C32 1.379(3) yes . .
C32 C33 1.395(3) yes . .
C32 C38 1.512(3) yes . .
C34 C35 1.530(3) yes . .
C34 C36 1.528(4) yes . .
C34 C37 1.541(4) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 O1 C11 111.69(17) yes . . .
C13 O2 C20 105.93(17) yes . . .
C26 O3 C33 105.68(16) yes . . .
O1 C1 C2 118.9(2) yes . . .
O1 C1 C6 120.0(2) yes . . .
C2 C1 C6 121.1(2) yes . . .
C1 C2 C3 118.7(2) yes . . .
C1 C2 C12 120.3(2) yes . . .
C3 C2 C12 120.7(2) yes . . .
C2 C3 C4 122.2(2) yes . . .
C3 C4 C5 117.3(2) yes . . .
C3 C4 C7 119.9(2) yes . . .
C5 C4 C7 122.8(2) yes . . .
C4 C5 C6 122.3(2) yes . . .
C1 C6 C5 118.2(2) yes . . .
C1 C6 C38 121.7(2) yes . . .
C5 C6 C38 119.9(2) yes . . .
C4 C7 C8 108.9(2) yes . . .
C4 C7 C9 110.37(19) yes . . .
C4 C7 C10 112.3(2) yes . . .
C8 C7 C9 107.8(2) yes . . .
C8 C7 C10 108.5(2) yes . . .
C9 C7 C10 108.8(2) yes . . .
C2 C12 C13 110.53(18) yes . . .
O2 C13 C12 114.7(2) yes . . .
O2 C13 C14 111.74(19) yes . . .
C12 C13 C14 133.5(2) yes . . .
C13 C14 C15 106.7(2) yes . . .
C14 C15 C16 136.1(2) yes . . .
C14 C15 C20 104.90(19) yes . . .
C16 C15 C20 118.99(19) yes . . .
C15 C16 C17 119.4(2) yes . . .
C16 C17 C18 118.68(19) yes . . .
C16 C17 C21 120.1(2) yes . . .
C18 C17 C21 121.2(2) yes . . .
C17 C18 C19 123.83(19) yes . . .
C18 C19 C20 115.0(2) yes . . .
C18 C19 C25 122.89(18) yes . . .
C20 C19 C25 122.06(18) yes . . .
O2 C20 C15 110.71(18) yes . . .
O2 C20 C19 125.3(2) yes . . .
C15 C20 C19 123.99(19) yes . . .
C17 C21 C22 108.7(2) yes . . .
C17 C21 C23 109.9(2) yes . . .
C17 C21 C24 112.8(2) yes . . .
C22 C21 C23 107.5(3) yes . . .
C22 C21 C24 110.8(2) yes . . .
C23 C21 C24 107.0(3) yes . . .
C19 C25 C26 113.4(2) yes . . .
O3 C26 C25 115.42(18) yes . . .
O3 C26 C27 111.17(19) yes . . .
C25 C26 C27 133.40(18) yes . . .
C26 C27 C28 107.18(18) yes . . .
C27 C28 C29 135.22(19) yes . . .
C27 C28 C33 105.13(19) yes . . .
C29 C28 C33 119.64(19) yes . . .
C28 C29 C30 119.14(19) yes . . .
C29 C30 C31 118.5(2) yes . . .
C29 C30 C34 122.2(2) yes . . .
C31 C30 C34 119.32(19) yes . . .
C30 C31 C32 124.2(2) yes . . .
C31 C32 C33 114.82(19) yes . . .
C31 C32 C38 123.48(19) yes . . .
C33 C32 C38 121.7(2) yes . . .
O3 C33 C28 110.83(17) yes . . .
O3 C33 C32 125.49(19) yes . . .
C28 C33 C32 123.7(2) yes . . .
C30 C34 C35 112.18(19) yes . . .
C30 C34 C36 109.8(2) yes . . .
C30 C34 C37 109.1(2) yes . . .
C35 C34 C36 108.2(2) yes . . .
C35 C34 C37 106.9(2) yes . . .
C36 C34 C37 110.6(2) yes . . .
C6 C38 C32 112.03(19) yes . . .



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

#==============================================================================
# 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
#==============================================================================
_chemical_name_systematic        
'15,35,55-tri-tert-butyl-12-methoxy-1-(1,3)- benzena-3,5-(2,7)benzofurana-cyclohexaphane'
