# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_yt1102c
_audit_block_doi                 10.5517/ccyjgqm
_database_code_depnum_ccdc_archive 'CCDC 879771'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/asia.201200530 2012
_audit_update_record             
;
2012-05-02 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
#TrackingRef '4b (R= OMe) .cif'


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

_chemical_formula_sum            'C34 H30 O2'
_chemical_formula_moiety         'C34 H30 O2'
_chemical_formula_weight         470.61
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.815(14)
_cell_length_b                   15.629(11)
_cell_length_c                   8.851(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.255(9)
_cell_angle_gamma                90.0000
_cell_volume                     2533(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9141
_cell_measurement_theta_min      4.07
_cell_measurement_theta_max      27.80
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000.00
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_T_max  0.996

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            23584
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_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             5722
_reflns_number_gt                4734
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1034
_refine_ls_wR_factor_ref         0.3036
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5722
_refine_ls_number_parameters     330
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1469P)²+2.4656P] 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         0.920
_refine_diff_density_min         -0.420
_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 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.95449(12) 1.01519(14) 0.6281(3) 0.0316(6) Uani 1.0 4 d . . .
O2 O 0.90777(14) 0.27862(14) 0.4507(3) 0.0350(6) Uani 1.0 4 d . . .
C1 C 0.68962(16) 0.57402(19) 0.6364(4) 0.0238(7) Uani 1.0 4 d . . .
C2 C 0.56822(17) 0.7316(2) 0.7832(4) 0.0283(7) Uani 1.0 4 d . . .
C3 C 0.76076(16) 0.57136(19) 0.6067(4) 0.0249(7) Uani 1.0 4 d . . .
C4 C 0.70585(16) 0.72970(19) 0.6942(4) 0.0254(7) Uani 1.0 4 d . . .
C5 C 0.59364(16) 0.65487(19) 0.7245(4) 0.0254(7) Uani 1.0 4 d . . .
C6 C 0.82173(17) 0.80311(19) 0.6552(4) 0.0262(7) Uani 1.0 4 d . . .
C7 C 0.80074(17) 0.64751(19) 0.6159(4) 0.0270(7) Uani 1.0 4 d . . .
C8 C 0.66317(16) 0.65298(19) 0.6834(4) 0.0239(7) Uani 1.0 4 d . . .
C9 C 0.77435(16) 0.72641(19) 0.6553(4) 0.0260(7) Uani 1.0 4 d . . .
C10 C 0.64111(17) 0.50073(19) 0.6139(4) 0.0269(7) Uani 1.0 4 d . . .
C11 C 0.79505(16) 0.49116(19) 0.5662(4) 0.0261(7) Uani 1.0 4 d . . .
C12 C 0.48244(17) 0.5834(3) 0.7567(4) 0.0306(7) Uani 1.0 4 d . . .
C13 C 0.61260(18) 0.8070(2) 0.7914(4) 0.0305(7) Uani 1.0 4 d . . .
C14 C 0.54912(17) 0.5802(2) 0.7101(4) 0.0278(7) Uani 1.0 4 d . . .
C15 C 0.57465(17) 0.5041(2) 0.6479(4) 0.0275(7) Uani 1.0 4 d . . .
C16 C 0.50148(18) 0.7306(3) 0.8300(4) 0.0318(8) Uani 1.0 4 d . . .
C17 C 0.82947(17) 0.4911(2) 0.4417(4) 0.0278(7) Uani 1.0 4 d . . .
C18 C 0.86911(16) 0.34487(19) 0.4949(4) 0.0276(7) Uani 1.0 4 d . . .
C19 C 0.67746(17) 0.8067(2) 0.7491(4) 0.0287(7) Uani 1.0 4 d . . .
C20 C 0.93934(18) 0.8747(2) 0.7405(4) 0.0320(7) Uani 1.0 4 d . . .
C21 C 0.79770(17) 0.4157(2) 0.6521(4) 0.0268(7) Uani 1.0 4 d . . .
C22 C 0.86578(17) 0.4194(2) 0.4058(4) 0.0280(7) Uani 1.0 4 d . . .
C23 C 0.91457(17) 0.94268(19) 0.6420(4) 0.0264(7) Uani 1.0 4 d . . .
C24 C 0.45764(17) 0.6574(3) 0.8180(4) 0.0321(8) Uani 1.0 4 d . . .
C25 C 0.83468(17) 0.3425(2) 0.6181(4) 0.0278(7) Uani 1.0 4 d . . .
C26 C 0.79781(18) 0.8728(2) 0.5576(4) 0.0291(7) Uani 1.0 4 d . . .
C27 C 0.89288(17) 0.8055(2) 0.7456(4) 0.0313(8) Uani 1.0 4 d . . .
C28 C 0.84355(18) 0.9417(2) 0.5503(4) 0.0293(7) Uani 1.0 4 d . . .
C29 C 1.02634(18) 1.0208(3) 0.7229(5) 0.0373(9) Uani 1.0 4 d . . .
C30 C 0.9123(3) 0.2012(2) 0.5370(5) 0.0403(9) Uani 1.0 4 d . . .
C31 C 0.38675(18) 0.6549(3) 0.8756(4) 0.0356(8) Uani 1.0 4 d . . .
C32 C 0.4022(3) 0.6065(4) 1.0275(5) 0.0561(12) Uani 1.0 4 d . . .
C33 C 0.3623(3) 0.7473(3) 0.9093(6) 0.0520(11) Uani 1.0 4 d . . .
C34 C 0.3256(2) 0.6146(3) 0.7582(5) 0.0501(11) Uani 1.0 4 d . . .
H7 H 0.8479 0.6457 0.5945 0.0324 Uiso 1.0 4 calc R . .
H10 H 0.6563 0.4491 0.5743 0.0322 Uiso 1.0 4 calc R . .
H12 H 0.4531 0.5334 0.7460 0.0367 Uiso 1.0 4 calc R . .
H13 H 0.5960 0.8588 0.8277 0.0366 Uiso 1.0 4 calc R . .
H15 H 0.5441 0.4550 0.6304 0.0329 Uiso 1.0 4 calc R . .
H16 H 0.4857 0.7814 0.8711 0.0382 Uiso 1.0 4 calc R . .
H17 H 0.8279 0.5413 0.3805 0.0334 Uiso 1.0 4 calc R . .
H19 H 0.7048 0.8582 0.7557 0.0344 Uiso 1.0 4 calc R . .
H20 H 0.9875 0.8750 0.8040 0.0384 Uiso 1.0 4 calc R . .
H21 H 0.7739 0.4137 0.7357 0.0322 Uiso 1.0 4 calc R . .
H22 H 0.8885 0.4209 0.3205 0.0335 Uiso 1.0 4 calc R . .
H25 H 0.8361 0.2920 0.6785 0.0334 Uiso 1.0 4 calc R . .
H26 H 0.7494 0.8731 0.4953 0.0350 Uiso 1.0 4 calc R . .
H27 H 0.9103 0.7588 0.8126 0.0376 Uiso 1.0 4 calc R . .
H28 H 0.8265 0.9883 0.4827 0.0352 Uiso 1.0 4 calc R . .
H29A H 1.0243 1.0181 0.8325 0.0448 Uiso 1.0 4 calc R . .
H29B H 1.0486 1.0750 0.7028 0.0448 Uiso 1.0 4 calc R . .
H29C H 1.0557 0.9731 0.6990 0.0448 Uiso 1.0 4 calc R . .
H30A H 0.8631 0.1781 0.5287 0.0483 Uiso 1.0 4 calc R . .
H30B H 0.9351 0.2126 0.6462 0.0483 Uiso 1.0 4 calc R . .
H30C H 0.9418 0.1595 0.4955 0.0483 Uiso 1.0 4 calc R . .
H32A H 0.4137 0.5468 1.0090 0.0673 Uiso 1.0 4 calc R . .
H32B H 0.3592 0.6086 1.0721 0.0673 Uiso 1.0 4 calc R . .
H32C H 0.4439 0.6327 1.0997 0.0673 Uiso 1.0 4 calc R . .
H33A H 0.3570 0.7824 0.8156 0.0624 Uiso 1.0 4 calc R . .
H33B H 0.3991 0.7728 0.9937 0.0624 Uiso 1.0 4 calc R . .
H33C H 0.3154 0.7445 0.9395 0.0624 Uiso 1.0 4 calc R . .
H34A H 0.2809 0.6153 0.7975 0.0601 Uiso 1.0 4 calc R . .
H34B H 0.3383 0.5554 0.7396 0.0601 Uiso 1.0 4 calc R . .
H34C H 0.3175 0.6469 0.6608 0.0601 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C23 1.381(4) yes . .
O1 C29 1.421(4) yes . .
O2 C18 1.373(4) yes . .
O2 C30 1.423(5) yes . .
C1 C3 1.423(5) yes . .
C1 C8 1.428(5) yes . .
C1 C10 1.450(5) yes . .
C2 C5 1.432(5) yes . .
C2 C13 1.436(5) yes . .
C2 C16 1.410(5) yes . .
C3 C7 1.400(5) yes . .
C3 C11 1.490(5) yes . .
C4 C8 1.434(5) yes . .
C4 C9 1.409(5) yes . .
C4 C19 1.446(5) yes . .
C5 C8 1.436(5) yes . .
C5 C14 1.425(5) yes . .
C6 C9 1.494(5) yes . .
C6 C26 1.399(5) yes . .
C6 C27 1.394(5) yes . .
C7 C9 1.403(5) yes . .
C10 C15 1.353(5) yes . .
C11 C17 1.400(5) yes . .
C11 C21 1.398(5) yes . .
C12 C14 1.408(5) yes . .
C12 C24 1.401(5) yes . .
C13 C19 1.356(5) yes . .
C14 C15 1.439(5) yes . .
C16 C24 1.401(5) yes . .
C17 C22 1.386(5) yes . .
C18 C22 1.400(5) yes . .
C18 C25 1.390(5) yes . .
C20 C23 1.386(5) yes . .
C20 C27 1.397(5) yes . .
C21 C25 1.406(5) yes . .
C23 C28 1.395(5) yes . .
C24 C31 1.534(6) yes . .
C26 C28 1.389(5) yes . .
C31 C32 1.511(6) yes . .
C31 C33 1.565(6) yes . .
C31 C34 1.501(5) yes . .
C7 H7 0.950 no . .
C10 H10 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
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 . .

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
C23 O1 C29 117.5(3) yes . . .
C18 O2 C30 117.3(3) yes . . .
C3 C1 C8 119.0(3) yes . . .
C3 C1 C10 122.7(3) yes . . .
C8 C1 C10 118.2(3) yes . . .
C5 C2 C13 117.8(3) yes . . .
C5 C2 C16 119.4(3) yes . . .
C13 C2 C16 122.8(3) yes . . .
C1 C3 C7 118.7(3) yes . . .
C1 C3 C11 123.1(3) yes . . .
C7 C3 C11 118.2(3) yes . . .
C8 C4 C9 118.9(3) yes . . .
C8 C4 C19 118.3(3) yes . . .
C9 C4 C19 122.8(3) yes . . .
C2 C5 C8 120.5(3) yes . . .
C2 C5 C14 118.7(3) yes . . .
C8 C5 C14 120.8(3) yes . . .
C9 C6 C26 121.2(3) yes . . .
C9 C6 C27 121.1(3) yes . . .
C26 C6 C27 117.6(3) yes . . .
C3 C7 C9 123.1(3) yes . . .
C1 C8 C4 121.0(3) yes . . .
C1 C8 C5 119.4(3) yes . . .
C4 C8 C5 119.6(3) yes . . .
C4 C9 C6 123.4(3) yes . . .
C4 C9 C7 119.2(3) yes . . .
C6 C9 C7 117.4(3) yes . . .
C1 C10 C15 121.6(3) yes . . .
C3 C11 C17 119.6(3) yes . . .
C3 C11 C21 122.9(4) yes . . .
C17 C11 C21 117.5(3) yes . . .
C14 C12 C24 122.7(3) yes . . .
C2 C13 C19 122.2(3) yes . . .
C5 C14 C12 119.3(3) yes . . .
C5 C14 C15 118.1(3) yes . . .
C12 C14 C15 122.6(3) yes . . .
C10 C15 C14 121.6(3) yes . . .
C2 C16 C24 122.4(4) yes . . .
C11 C17 C22 121.5(3) yes . . .
O2 C18 C22 115.2(3) yes . . .
O2 C18 C25 125.2(3) yes . . .
C22 C18 C25 119.7(3) yes . . .
C4 C19 C13 121.4(3) yes . . .
C23 C20 C27 119.4(3) yes . . .
C11 C21 C25 121.8(4) yes . . .
C17 C22 C18 120.3(4) yes . . .
O1 C23 C20 125.0(3) yes . . .
O1 C23 C28 115.2(3) yes . . .
C20 C23 C28 119.8(3) yes . . .
C12 C24 C16 117.4(4) yes . . .
C12 C24 C31 120.0(4) yes . . .
C16 C24 C31 122.5(4) yes . . .
C18 C25 C21 119.2(3) yes . . .
C6 C26 C28 121.2(3) yes . . .
C6 C27 C20 121.9(3) yes . . .
C23 C28 C26 120.1(3) yes . . .
C24 C31 C32 107.6(3) yes . . .
C24 C31 C33 110.9(4) yes . . .
C24 C31 C34 111.6(4) yes . . .
C32 C31 C33 107.3(4) yes . . .
C32 C31 C34 111.5(4) yes . . .
C33 C31 C34 107.8(3) yes . . .
C3 C7 H7 118.469 no . . .
C9 C7 H7 118.465 no . . .
C1 C10 H10 119.218 no . . .
C15 C10 H10 119.226 no . . .
C14 C12 H12 118.625 no . . .
C24 C12 H12 118.635 no . . .
C2 C13 H13 118.881 no . . .
C19 C13 H13 118.883 no . . .
C10 C15 H15 119.186 no . . .
C14 C15 H15 119.184 no . . .
C2 C16 H16 118.800 no . . .
C24 C16 H16 118.781 no . . .
C11 C17 H17 119.256 no . . .
C22 C17 H17 119.274 no . . .
C4 C19 H19 119.319 no . . .
C13 C19 H19 119.323 no . . .
C23 C20 H20 120.311 no . . .
C27 C20 H20 120.298 no . . .
C11 C21 H21 119.076 no . . .
C25 C21 H21 119.090 no . . .
C17 C22 H22 119.860 no . . .
C18 C22 H22 119.865 no . . .
C18 C25 H25 120.378 no . . .
C21 C25 H25 120.385 no . . .
C6 C26 H26 119.418 no . . .
C28 C26 H26 119.421 no . . .
C6 C27 H27 119.062 no . . .
C20 C27 H27 119.057 no . . .
C23 C28 H28 119.919 no . . .
C26 C28 H28 119.938 no . . .
O1 C29 H29A 109.471 no . . .
O1 C29 H29B 109.470 no . . .
O1 C29 H29C 109.470 no . . .
H29A C29 H29B 109.473 no . . .
H29A C29 H29C 109.467 no . . .
H29B C29 H29C 109.477 no . . .
O2 C30 H30A 109.472 no . . .
O2 C30 H30B 109.469 no . . .
O2 C30 H30C 109.478 no . . .
H30A C30 H30B 109.469 no . . .
H30A C30 H30C 109.467 no . . .
H30B C30 H30C 109.473 no . . .
C31 C32 H32A 109.471 no . . .
C31 C32 H32B 109.472 no . . .
C31 C32 H32C 109.469 no . . .
H32A C32 H32B 109.464 no . . .
H32A C32 H32C 109.485 no . . .
H32B C32 H32C 109.466 no . . .
C31 C33 H33A 109.464 no . . .
C31 C33 H33B 109.472 no . . .
C31 C33 H33C 109.471 no . . .
H33A C33 H33B 109.477 no . . .
H33A C33 H33C 109.476 no . . .
H33B C33 H33C 109.468 no . . .
C31 C34 H34A 109.476 no . . .
C31 C34 H34B 109.473 no . . .
C31 C34 H34C 109.473 no . . .
H34A C34 H34B 109.461 no . . .
H34A C34 H34C 109.469 no . . .
H34B C34 H34C 109.475 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
C29 O1 C23 C20 -0.5(5) no . . . .
C29 O1 C23 C28 177.9(3) no . . . .
C30 O2 C18 C22 -179.6(3) no . . . .
C30 O2 C18 C25 0.6(4) no . . . .
C3 C1 C8 C4 2.8(4) no . . . .
C3 C1 C8 C5 -175.5(3) no . . . .
C8 C1 C3 C7 -3.6(4) no . . . .
C8 C1 C3 C11 176.3(3) no . . . .
C3 C1 C10 C15 177.8(3) no . . . .
C10 C1 C3 C7 173.3(3) no . . . .
C10 C1 C3 C11 -6.8(5) no . . . .
C8 C1 C10 C15 -5.2(4) no . . . .
C10 C1 C8 C4 -174.3(3) no . . . .
C10 C1 C8 C5 7.4(4) no . . . .
C5 C2 C13 C19 -1.5(5) no . . . .
C13 C2 C5 C8 3.2(4) no . . . .
C13 C2 C5 C14 -177.7(3) no . . . .
C5 C2 C16 C24 -1.6(5) no . . . .
C16 C2 C5 C8 -176.8(3) no . . . .
C16 C2 C5 C14 2.2(4) no . . . .
C13 C2 C16 C24 178.4(3) no . . . .
C16 C2 C13 C19 178.6(3) no . . . .
C1 C3 C7 C9 0.9(5) no . . . .
C1 C3 C11 C17 133.4(3) no . . . .
C1 C3 C11 C21 -49.7(4) no . . . .
C7 C3 C11 C17 -46.7(4) no . . . .
C7 C3 C11 C21 130.2(3) no . . . .
C11 C3 C7 C9 -179.0(3) no . . . .
C8 C4 C9 C6 177.0(3) no . . . .
C8 C4 C9 C7 -3.7(4) no . . . .
C9 C4 C8 C1 0.9(4) no . . . .
C9 C4 C8 C5 179.2(3) no . . . .
C8 C4 C19 C13 0.8(4) no . . . .
C19 C4 C8 C1 -177.3(3) no . . . .
C19 C4 C8 C5 1.0(4) no . . . .
C9 C4 C19 C13 -177.4(3) no . . . .
C19 C4 C9 C6 -4.8(5) no . . . .
C19 C4 C9 C7 174.5(3) no . . . .
C2 C5 C8 C1 175.3(3) no . . . .
C2 C5 C8 C4 -3.0(4) no . . . .
C2 C5 C14 C12 -1.3(4) no . . . .
C2 C5 C14 C15 178.7(3) no . . . .
C8 C5 C14 C12 177.7(3) no . . . .
C8 C5 C14 C15 -2.2(4) no . . . .
C14 C5 C8 C1 -3.7(4) no . . . .
C14 C5 C8 C4 178.0(3) no . . . .
C9 C6 C26 C28 -175.8(3) no . . . .
C26 C6 C9 C4 -61.1(5) no . . . .
C26 C6 C9 C7 119.6(4) no . . . .
C9 C6 C27 C20 176.4(3) no . . . .
C27 C6 C9 C4 122.7(4) no . . . .
C27 C6 C9 C7 -56.6(5) no . . . .
C26 C6 C27 C20 0.1(5) no . . . .
C27 C6 C26 C28 0.5(5) no . . . .
C3 C7 C9 C4 2.8(5) no . . . .
C3 C7 C9 C6 -177.8(3) no . . . .
C1 C10 C15 C14 -0.8(5) no . . . .
C3 C11 C17 C22 176.1(3) no . . . .
C3 C11 C21 C25 -175.6(3) no . . . .
C17 C11 C21 C25 1.3(4) no . . . .
C21 C11 C17 C22 -0.9(4) no . . . .
C14 C12 C24 C16 1.1(5) no . . . .
C14 C12 C24 C31 -176.3(3) no . . . .
C24 C12 C14 C5 -0.3(5) no . . . .
C24 C12 C14 C15 179.6(3) no . . . .
C2 C13 C19 C4 -0.5(5) no . . . .
C5 C14 C15 C10 4.6(5) no . . . .
C12 C14 C15 C10 -175.4(3) no . . . .
C2 C16 C24 C12 -0.1(5) no . . . .
C2 C16 C24 C31 177.2(3) no . . . .
C11 C17 C22 C18 -0.3(5) no . . . .
O2 C18 C22 C17 -178.7(3) no . . . .
O2 C18 C25 C21 179.1(3) no . . . .
C22 C18 C25 C21 -0.7(4) no . . . .
C25 C18 C22 C17 1.1(4) no . . . .
C23 C20 C27 C6 -0.6(6) no . . . .
C27 C20 C23 O1 178.8(3) no . . . .
C27 C20 C23 C28 0.6(6) no . . . .
C11 C21 C25 C18 -0.5(5) no . . . .
O1 C23 C28 C26 -178.5(3) no . . . .
C20 C23 C28 C26 -0.0(5) no . . . .
C12 C24 C31 C32 73.6(4) no . . . .
C12 C24 C31 C33 -169.3(3) no . . . .
C12 C24 C31 C34 -49.1(4) no . . . .
C16 C24 C31 C32 -103.6(4) no . . . .
C16 C24 C31 C33 13.5(4) no . . . .
C16 C24 C31 C34 133.7(3) no . . . .
C6 C26 C28 C23 -0.5(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C1 C9 2.850(5) no . .
C1 C14 2.866(5) no . .
C1 C21 3.186(5) no . .
C2 C4 2.874(5) no . .
C2 C12 2.802(5) no . .
C3 C4 2.856(5) no . .
C4 C26 3.228(5) no . .
C5 C10 2.822(5) no . .
C5 C19 2.830(5) no . .
C5 C24 2.864(5) no . .
C6 C19 3.016(6) no . .
C6 C23 2.814(5) no . .
C7 C8 2.788(5) no . .
C7 C17 3.004(5) no . .
C7 C26 3.558(5) no . .
C7 C27 3.084(5) no . .
C8 C13 2.834(5) no . .
C8 C15 2.836(5) no . .
C10 C11 3.025(5) no . .
C10 C21 3.179(5) no . .
C11 C18 2.823(5) no . .
C12 C32 3.132(7) no . .
C12 C34 2.995(6) no . .
C14 C16 2.808(5) no . .
C16 C32 3.435(7) no . .
C16 C33 2.875(7) no . .
C17 C25 2.787(5) no . .
C19 C26 3.290(6) no . .
C20 C26 2.781(5) no . .
C20 C29 2.835(6) no . .
C21 C22 2.770(6) no . .
C25 C30 2.829(6) no . .
C27 C28 2.765(5) no . .
O1 O1 3.175(4) no . 3_776
O1 C22 3.429(5) no . 4_565
O1 C29 3.258(6) no . 3_776
O1 C30 3.072(5) no . 1_565
O2 C25 3.505(5) no . 4_554
C1 C13 3.585(5) no . 4_564
C8 C13 3.438(5) no . 4_564
C11 C29 3.481(5) no . 2_746
C13 C1 3.585(5) no . 4_565
C13 C8 3.438(5) no . 4_565
C15 C15 3.375(5) no . 3_666
C15 C32 3.295(6) no . 3_667
C17 C23 3.553(6) no . 4_564
C17 C29 3.562(5) no . 2_746
C17 C34 3.465(6) no . 3_666
C22 O1 3.429(5) no . 4_564
C22 C23 3.453(5) no . 4_564
C22 C34 3.599(6) no . 3_666
C23 C17 3.553(6) no . 4_565
C23 C22 3.453(5) no . 4_565
C25 O2 3.505(5) no . 4_555
C29 O1 3.258(6) no . 3_776
C29 C11 3.481(5) no . 2_756
C29 C17 3.562(5) no . 2_756
C30 O1 3.072(5) no . 1_545
C32 C15 3.295(6) no . 3_667
C34 C17 3.465(6) no . 3_666
C34 C22 3.599(6) no . 3_666
O1 H20 2.6766 no . .
O1 H28 2.4929 no . .
O2 H22 2.4932 no . .
O2 H25 2.6786 no . .
C1 H7 3.2818 no . .
C1 H15 3.3004 no . .
C1 H21 2.9868 no . .
C2 H19 3.2964 no . .
C3 H10 2.7082 no . .
C3 H17 2.6422 no . .
C3 H21 2.7029 no . .
C4 H7 3.2759 no . .
C4 H13 3.2955 no . .
C4 H26 3.0749 no . .
C5 H12 3.2968 no . .
C5 H13 3.3126 no . .
C5 H15 3.3108 no . .
C5 H16 3.3066 no . .
C6 H7 2.5900 no . .
C6 H19 2.6963 no . .
C6 H20 3.2925 no . .
C6 H28 3.2826 no . .
C7 H17 2.8007 no . .
C7 H27 2.9427 no . .
C8 H10 3.3236 no . .
C8 H19 3.3294 no . .
C9 H19 2.6981 no . .
C9 H26 2.6787 no . .
C9 H27 2.6651 no . .
C10 H21 2.8310 no . .
C11 H7 2.6017 no . .
C11 H10 2.7080 no . .
C11 H22 3.2834 no . .
C11 H25 3.3043 no . .
C12 H15 2.6862 no . .
C12 H16 3.2524 no . .
C12 H32A 2.8834 no . .
C12 H32C 3.3690 no . .
C12 H34B 2.7168 no . .
C12 H34C 3.1832 no . .
C13 H16 2.6714 no . .
C14 H10 3.2907 no . .
C15 H12 2.6661 no . .
C16 H12 3.2514 no . .
C16 H13 2.6815 no . .
C16 H32C 3.2252 no . .
C16 H33A 2.8111 no . .
C16 H33B 2.7441 no . .
C17 H7 2.7510 no . .
C17 H21 3.2521 no . .
C18 H17 3.2698 no . .
C18 H21 3.2658 no . .
C18 H30A 2.6286 no . .
C18 H30B 2.6162 no . .
C18 H30C 3.2027 no . .
C19 H26 3.0575 no . .
C20 H28 3.2633 no . .
C20 H29A 2.7643 no . .
C20 H29C 2.7686 no . .
C21 H10 2.6421 no . .
C21 H17 3.2529 no . .
C22 H25 3.2742 no . .
C23 H26 3.2670 no . .
C23 H27 3.2558 no . .
C23 H29A 2.6257 no . .
C23 H29B 3.2098 no . .
C23 H29C 2.6307 no . .
C24 H32A 2.6773 no . .
C24 H32B 3.3138 no . .
C24 H32C 2.5937 no . .
C24 H33A 2.7181 no . .
C24 H33B 2.7704 no . .
C24 H33C 3.3905 no . .
C24 H34A 3.3533 no . .
C24 H34B 2.7106 no . .
C24 H34C 2.6903 no . .
C25 H22 3.2695 no . .
C25 H30A 2.7760 no . .
C25 H30B 2.7452 no . .
C26 H19 2.7555 no . .
C26 H27 3.2490 no . .
C27 H7 2.8683 no . .
C27 H26 3.2504 no . .
C28 H20 3.2670 no . .
C29 H20 2.5450 no . .
C30 H25 2.5423 no . .
C31 H12 2.6708 no . .
C31 H16 2.7223 no . .
C32 H12 3.0849 no . .
C32 H16 3.5845 no . .
C32 H33A 3.3269 no . .
C32 H33B 2.6156 no . .
C32 H33C 2.7104 no . .
C32 H34A 2.6912 no . .
C32 H34B 2.6775 no . .
C32 H34C 3.3318 no . .
C33 H16 2.4795 no . .
C33 H32A 3.3384 no . .
C33 H32B 2.6112 no . .
C33 H32C 2.6865 no . .
C33 H34A 2.6229 no . .
C33 H34B 3.3382 no . .
C33 H34C 2.6756 no . .
C34 H12 2.7382 no . .
C34 H32A 2.6675 no . .
C34 H32B 2.7062 no . .
C34 H32C 3.3294 no . .
C34 H33A 2.7109 no . .
C34 H33B 3.3239 no . .
C34 H33C 2.6211 no . .
H7 H17 2.4620 no . .
H7 H27 2.6816 no . .
H10 H15 2.2800 no . .
H10 H21 2.4055 no . .
H12 H15 2.5069 no . .
H12 H32A 2.6078 no . .
H12 H32C 3.5339 no . .
H12 H34B 2.1738 no . .
H12 H34C 3.0566 no . .
H13 H16 2.5065 no . .
H13 H19 2.2802 no . .
H16 H32C 3.2929 no . .
H16 H33A 2.3567 no . .
H16 H33B 2.1587 no . .
H16 H33C 3.4430 no . .
H17 H22 2.3238 no . .
H19 H26 2.6374 no . .
H20 H27 2.3378 no . .
H20 H29A 2.3362 no . .
H20 H29B 3.5165 no . .
H20 H29C 2.3253 no . .
H21 H25 2.3490 no . .
H25 H30A 2.3445 no . .
H25 H30B 2.3097 no . .
H25 H30C 3.5133 no . .
H26 H28 2.3298 no . .
H32A H33B 3.5435 no . .
H32A H33C 3.5816 no . .
H32A H34A 2.9582 no . .
H32A H34B 2.4827 no . .
H32A H34C 3.5591 no . .
H32B H33A 3.5346 no . .
H32B H33B 2.8053 no . .
H32B H33C 2.4749 no . .
H32B H34A 2.5391 no . .
H32B H34B 2.9961 no . .
H32B H34C 3.5942 no . .
H32C H33A 3.5469 no . .
H32C H33B 2.4538 no . .
H32C H33C 3.0553 no . .
H32C H34A 3.5870 no . .
H32C H34B 3.5578 no . .
H33A H34A 2.9649 no . .
H33A H34C 2.5401 no . .
H33B H34A 3.4993 no . .
H33B H34C 3.5832 no . .
H33C H34A 2.3872 no . .
H33C H34B 3.5214 no . .
H33C H34C 2.9078 no . .
O1 H22 2.5312 no . 4_565
O1 H29B 3.2385 no . 3_776
O1 H29C 2.8632 no . 3_776
O1 H30A 3.0855 no . 1_565
O1 H30B 3.1157 no . 1_565
O1 H30C 2.5286 no . 1_565
O2 H20 2.9844 no . 2_746
O2 H25 2.7111 no . 4_554
O2 H27 3.5939 no . 2_746
O2 H30B 2.8601 no . 4_554
C1 H13 3.0768 no . 4_564
C1 H26 3.2251 no . 4_565
C2 H32C 3.2960 no . 4_564
C2 H33B 3.5996 no . 4_564
C3 H19 3.2356 no . 4_564
C3 H28 3.4041 no . 4_565
C3 H29B 3.5978 no . 2_746
C4 H26 3.0582 no . 4_565
C5 H13 3.5292 no . 4_564
C5 H16 3.4625 no . 4_564
C5 H26 3.3623 no . 4_565
C6 H17 3.1301 no . 4_565
C7 H19 3.2852 no . 4_564
C7 H29B 3.1323 no . 2_746
C8 H13 3.1178 no . 4_564
C8 H26 2.8923 no . 4_565
C9 H26 3.5129 no . 4_565
C10 H12 3.3138 no . 3_666
C10 H13 3.3125 no . 4_564
C10 H32B 3.2634 no . 3_667
C10 H33A 3.4669 no . 2_646
C10 H34B 3.3562 no . 3_666
C10 H34C 3.5653 no . 3_666
C11 H29A 3.3380 no . 2_746
C11 H29B 3.4348 no . 2_746
C11 H29C 3.0990 no . 2_746
C11 H34B 3.3224 no . 3_666
C11 H34C 3.3500 no . 3_666
C12 H10 3.4855 no . 3_666
C12 H15 3.4000 no . 3_666
C12 H32A 3.2255 no . 3_667
C12 H33B 3.3539 no . 4_564
C13 H32C 3.3729 no . 4_564
C14 H15 3.1680 no . 3_666
C14 H32A 3.1327 no . 3_667
C15 H12 3.4554 no . 3_666
C15 H15 2.9903 no . 3_666
C15 H32A 3.0975 no . 3_667
C15 H32B 3.0623 no . 3_667
C15 H32C 3.1689 no . 3_667
C16 H32C 2.9796 no . 4_564
C16 H33B 3.1531 no . 4_564
C17 H19 3.4620 no . 4_564
C17 H29A 3.0371 no . 2_746
C17 H29C 3.4210 no . 2_746
C17 H34A 3.0901 no . 3_666
C17 H34B 3.2784 no . 3_666
C17 H34C 3.4594 no . 3_666
C18 H20 2.9102 no . 2_746
C18 H25 3.4650 no . 4_554
C18 H29A 3.5044 no . 2_746
C18 H29C 3.4050 no . 2_746
C18 H34A 3.4208 no . 3_666
C18 H34C 3.4668 no . 3_666
C20 H17 2.9746 no . 4_565
C20 H22 3.4541 no . 4_565
C20 H30B 3.4515 no . 2_756
C20 H30C 3.4343 no . 3_766
C21 H28 3.2225 no . 4_565
C21 H29C 2.9119 no . 2_746
C21 H30A 3.5906 no . 4_555
C21 H33C 3.3982 no . 2_646
C21 H34C 3.2507 no . 3_666
C22 H20 3.3835 no . 2_746
C22 H29A 3.1343 no . 2_746
C22 H29A 3.3397 no . 4_564
C22 H29C 3.5699 no . 2_746
C22 H30B 3.5519 no . 4_554
C22 H34A 2.9790 no . 3_666
C22 H34C 3.5180 no . 3_666
C23 H17 2.9597 no . 4_565
C23 H22 2.7632 no . 4_565
C23 H29B 3.2918 no . 3_776
C23 H29C 3.4537 no . 3_776
C23 H30C 3.5839 no . 3_766
C24 H33B 3.0320 no . 4_564
C25 H20 3.2976 no . 2_746
C25 H29C 3.0829 no . 2_746
C25 H30A 3.5646 no . 4_555
C25 H30C 3.4836 no . 4_555
C25 H33C 3.1490 no . 2_646
C25 H34C 3.3276 no . 3_666
C26 H17 3.0898 no . 4_565
C27 H7 3.4687 no . 4_565
C27 H17 3.0531 no . 4_565
C27 H30B 3.4755 no . 2_756
C28 H17 3.0158 no . 4_565
C28 H21 3.5918 no . 4_564
C28 H22 3.1801 no . 4_565
C28 H29B 3.3599 no . 3_776
C28 H29C 3.4859 no . 3_776
C29 H7 3.2037 no . 2_756
C29 H22 3.0541 no . 4_565
C29 H30B 3.4446 no . 1_565
C29 H30C 3.1333 no . 1_565
C29 H30C 3.5455 no . 3_766
C30 H20 3.4208 no . 2_746
C30 H22 3.2640 no . 4_555
C30 H25 3.1694 no . 4_554
C30 H27 3.4190 no . 2_746
C30 H29B 3.3000 no . 1_545
C30 H29C 3.5664 no . 3_766
C32 H15 3.1167 no . 3_667
C32 H16 3.5486 no . 4_565
C32 H33A 3.3523 no . 4_565
C33 H10 3.1803 no . 2_656
C33 H34C 3.0434 no . 4_565
C34 H10 3.1979 no . 3_666
C34 H33B 3.4599 no . 4_564
C34 H33C 3.5489 no . 4_564
H7 C27 3.4687 no . 4_564
H7 C29 3.2037 no . 2_746
H7 H19 3.5421 no . 4_564
H7 H27 3.3427 no . 4_564
H7 H29A 3.0767 no . 2_746
H7 H29B 2.5745 no . 2_746
H7 H29C 3.5188 no . 2_746
H10 C12 3.4855 no . 3_666
H10 C33 3.1803 no . 2_646
H10 C34 3.1979 no . 3_666
H10 H12 3.1099 no . 3_666
H10 H32B 3.3335 no . 3_667
H10 H33A 2.8124 no . 2_646
H10 H33B 2.9584 no . 2_646
H10 H33C 3.2487 no . 2_646
H10 H34B 2.8039 no . 3_666
H10 H34C 2.7006 no . 3_666
H12 C10 3.3138 no . 3_666
H12 C15 3.4554 no . 3_666
H12 H10 3.1099 no . 3_666
H12 H13 2.9064 no . 2_646
H12 H15 3.3489 no . 3_666
H12 H32A 3.1723 no . 3_667
H12 H32C 3.3397 no . 3_667
H13 C1 3.0768 no . 4_565
H13 C5 3.5292 no . 4_565
H13 C8 3.1178 no . 4_565
H13 C10 3.3125 no . 4_565
H13 H12 2.9064 no . 2_656
H13 H15 3.1293 no . 2_656
H13 H32C 3.1035 no . 4_564
H13 H34B 3.4151 no . 2_656
H15 C12 3.4000 no . 3_666
H15 C14 3.1680 no . 3_666
H15 C15 2.9903 no . 3_666
H15 C32 3.1167 no . 3_667
H15 H12 3.3489 no . 3_666
H15 H13 3.1293 no . 2_646
H15 H15 2.8804 no . 3_666
H15 H16 2.7697 no . 2_646
H15 H32A 3.1074 no . 3_667
H15 H32B 3.0062 no . 3_667
H15 H32C 2.7188 no . 3_667
H15 H33A 3.2496 no . 2_646
H15 H33B 3.3166 no . 2_646
H16 C5 3.4625 no . 4_565
H16 C32 3.5486 no . 4_564
H16 H15 2.7697 no . 2_656
H16 H32B 3.5678 no . 4_564
H16 H32C 2.7060 no . 4_564
H16 H33B 3.4691 no . 4_564
H17 C6 3.1301 no . 4_564
H17 C20 2.9746 no . 4_564
H17 C23 2.9597 no . 4_564
H17 C26 3.0898 no . 4_564
H17 C27 3.0531 no . 4_564
H17 C28 3.0158 no . 4_564
H17 H19 2.8064 no . 4_564
H17 H20 3.4805 no . 4_564
H17 H27 3.5985 no . 4_564
H17 H28 3.5451 no . 4_564
H17 H29A 3.3291 no . 2_746
H17 H34A 3.3451 no . 3_666
H17 H34B 3.4162 no . 3_666
H19 C3 3.2356 no . 4_565
H19 C7 3.2852 no . 4_565
H19 C17 3.4620 no . 4_565
H19 H7 3.5421 no . 4_565
H19 H17 2.8064 no . 4_565
H19 H34B 3.1887 no . 2_656
H20 O2 2.9844 no . 2_756
H20 C18 2.9102 no . 2_756
H20 C22 3.3835 no . 2_756
H20 C25 3.2976 no . 2_756
H20 C30 3.4208 no . 2_756
H20 H17 3.4805 no . 4_565
H20 H25 3.5340 no . 2_756
H20 H30B 2.9096 no . 2_756
H20 H30C 3.2727 no . 3_766
H21 C28 3.5918 no . 4_565
H21 H28 2.6668 no . 4_565
H21 H29C 3.2596 no . 2_746
H21 H30A 3.0997 no . 4_555
H21 H32B 3.3515 no . 3_667
H21 H33A 3.1571 no . 2_646
H21 H33C 3.3202 no . 2_646
H22 O1 2.5312 no . 4_564
H22 C20 3.4541 no . 4_564
H22 C23 2.7632 no . 4_564
H22 C28 3.1801 no . 4_564
H22 C29 3.0541 no . 4_564
H22 C30 3.2640 no . 4_554
H22 H28 3.2728 no . 4_564
H22 H29A 3.4818 no . 2_746
H22 H29A 2.7055 no . 4_564
H22 H29B 3.4056 no . 4_564
H22 H30A 2.9543 no . 4_554
H22 H30B 2.8503 no . 4_554
H22 H30C 3.4901 no . 4_554
H22 H34A 3.1695 no . 3_666
H25 O2 2.7111 no . 4_555
H25 C18 3.4650 no . 4_555
H25 C30 3.1694 no . 4_555
H25 H20 3.5340 no . 2_746
H25 H29C 3.5081 no . 2_746
H25 H30A 3.0589 no . 4_555
H25 H30C 3.1366 no . 4_555
H25 H33C 2.8985 no . 2_646
H25 H34A 3.5684 no . 2_646
H26 C1 3.2251 no . 4_564
H26 C4 3.0582 no . 4_564
H26 C5 3.3623 no . 4_564
H26 C8 2.8923 no . 4_564
H26 C9 3.5129 no . 4_564
H27 O2 3.5939 no . 2_756
H27 C30 3.4190 no . 2_756
H27 H7 3.3427 no . 4_565
H27 H17 3.5985 no . 4_565
H27 H29B 2.9861 no . 2_746
H27 H30B 2.9379 no . 2_756
H27 H30C 3.2973 no . 2_756
H28 C3 3.4041 no . 4_564
H28 C21 3.2225 no . 4_564
H28 H17 3.5451 no . 4_565
H28 H21 2.6668 no . 4_564
H28 H22 3.2728 no . 4_565
H28 H29B 3.3126 no . 3_776
H28 H29C 3.0825 no . 3_776
H28 H30A 3.0522 no . 1_565
H28 H30C 3.4312 no . 1_565
H29A C11 3.3380 no . 2_756
H29A C17 3.0371 no . 2_756
H29A C18 3.5044 no . 2_756
H29A C22 3.1343 no . 2_756
H29A C22 3.3397 no . 4_565
H29A H7 3.0767 no . 2_756
H29A H17 3.3291 no . 2_756
H29A H22 3.4818 no . 2_756
H29A H22 2.7055 no . 4_565
H29A H29A 3.3446 no . 3_777
H29B O1 3.2385 no . 3_776
H29B C3 3.5978 no . 2_756
H29B C7 3.1323 no . 2_756
H29B C11 3.4348 no . 2_756
H29B C23 3.2918 no . 3_776
H29B C28 3.3599 no . 3_776
H29B C30 3.3000 no . 1_565
H29B H7 2.5745 no . 2_756
H29B H22 3.4056 no . 4_565
H29B H27 2.9861 no . 2_756
H29B H28 3.3126 no . 3_776
H29B H30B 2.9906 no . 1_565
H29B H30C 2.7304 no . 1_565
H29C O1 2.8632 no . 3_776
H29C C11 3.0990 no . 2_756
H29C C17 3.4210 no . 2_756
H29C C18 3.4050 no . 2_756
H29C C21 2.9119 no . 2_756
H29C C22 3.5699 no . 2_756
H29C C23 3.4537 no . 3_776
H29C C25 3.0829 no . 2_756
H29C C28 3.4859 no . 3_776
H29C C30 3.5664 no . 3_766
H29C H7 3.5188 no . 2_756
H29C H21 3.2596 no . 2_756
H29C H25 3.5081 no . 2_756
H29C H28 3.0825 no . 3_776
H29C H30C 2.7015 no . 3_766
H30A O1 3.0855 no . 1_545
H30A C21 3.5906 no . 4_554
H30A C25 3.5646 no . 4_554
H30A H21 3.0997 no . 4_554
H30A H22 2.9543 no . 4_555
H30A H25 3.0589 no . 4_554
H30A H28 3.0522 no . 1_545
H30A H33C 3.5871 no . 2_646
H30A H34A 3.5475 no . 2_646
H30B O1 3.1157 no . 1_545
H30B O2 2.8601 no . 4_555
H30B C20 3.4515 no . 2_746
H30B C22 3.5519 no . 4_555
H30B C27 3.4755 no . 2_746
H30B C29 3.4446 no . 1_545
H30B H20 2.9096 no . 2_746
H30B H22 2.8503 no . 4_555
H30B H27 2.9379 no . 2_746
H30B H29B 2.9906 no . 1_545
H30C O1 2.5286 no . 1_545
H30C C20 3.4343 no . 3_766
H30C C23 3.5839 no . 3_766
H30C C25 3.4836 no . 4_554
H30C C29 3.1333 no . 1_545
H30C C29 3.5455 no . 3_766
H30C H20 3.2727 no . 3_766
H30C H22 3.4901 no . 4_555
H30C H25 3.1366 no . 4_554
H30C H27 3.2973 no . 2_746
H30C H28 3.4312 no . 1_545
H30C H29B 2.7304 no . 1_545
H30C H29C 2.7015 no . 3_766
H32A C12 3.2255 no . 3_667
H32A C14 3.1327 no . 3_667
H32A C15 3.0975 no . 3_667
H32A H12 3.1723 no . 3_667
H32A H15 3.1074 no . 3_667
H32A H32A 3.5981 no . 3_667
H32B C10 3.2634 no . 3_667
H32B C15 3.0623 no . 3_667
H32B H10 3.3335 no . 3_667
H32B H15 3.0062 no . 3_667
H32B H16 3.5678 no . 4_565
H32B H21 3.3515 no . 3_667
H32B H33A 2.7544 no . 4_565
H32C C2 3.2960 no . 4_565
H32C C13 3.3729 no . 4_565
H32C C15 3.1689 no . 3_667
H32C C16 2.9796 no . 4_565
H32C H12 3.3397 no . 3_667
H32C H13 3.1035 no . 4_565
H32C H15 2.7188 no . 3_667
H32C H16 2.7060 no . 4_565
H32C H33A 3.0841 no . 4_565
H33A C10 3.4669 no . 2_656
H33A C32 3.3523 no . 4_564
H33A H10 2.8124 no . 2_656
H33A H15 3.2496 no . 2_656
H33A H21 3.1571 no . 2_656
H33A H32B 2.7544 no . 4_564
H33A H32C 3.0841 no . 4_564
H33A H33B 3.2440 no . 4_564
H33A H33C 3.2681 no . 4_564
H33A H34C 3.4855 no . 4_565
H33B C2 3.5996 no . 4_565
H33B C12 3.3539 no . 4_565
H33B C16 3.1531 no . 4_565
H33B C24 3.0320 no . 4_565
H33B C34 3.4599 no . 4_565
H33B H10 2.9584 no . 2_656
H33B H15 3.3166 no . 2_656
H33B H16 3.4691 no . 4_565
H33B H33A 3.2440 no . 4_565
H33B H34C 2.6759 no . 4_565
H33C C21 3.3982 no . 2_656
H33C C25 3.1490 no . 2_656
H33C C34 3.5489 no . 4_565
H33C H10 3.2487 no . 2_656
H33C H21 3.3202 no . 2_656
H33C H25 2.8985 no . 2_656
H33C H30A 3.5871 no . 2_656
H33C H33A 3.2681 no . 4_565
H33C H34C 2.5856 no . 4_565
H34A C17 3.0901 no . 3_666
H34A C18 3.4208 no . 3_666
H34A C22 2.9790 no . 3_666
H34A H17 3.3451 no . 3_666
H34A H22 3.1695 no . 3_666
H34A H25 3.5684 no . 2_656
H34A H30A 3.5475 no . 2_656
H34B C10 3.3562 no . 3_666
H34B C11 3.3224 no . 3_666
H34B C17 3.2784 no . 3_666
H34B H10 2.8039 no . 3_666
H34B H13 3.4151 no . 2_646
H34B H17 3.4162 no . 3_666
H34B H19 3.1887 no . 2_646
H34C C10 3.5653 no . 3_666
H34C C11 3.3500 no . 3_666
H34C C17 3.4594 no . 3_666
H34C C18 3.4668 no . 3_666
H34C C21 3.2507 no . 3_666
H34C C22 3.5180 no . 3_666
H34C C25 3.3276 no . 3_666
H34C C33 3.0434 no . 4_564
H34C H10 2.7006 no . 3_666
H34C H33A 3.4855 no . 4_564
H34C H33B 2.6759 no . 4_564
H34C H33C 2.5856 no . 4_564
####################################################################### 
# 
# 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_4b
_audit_block_doi                 10.5517/cczsgy4
_database_code_depnum_ccdc_archive 'CCDC 917257'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/ol4002653 2013
_audit_update_record             
;
2012-12-27 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
#TrackingRef 'Yamato.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H42 O4'
_chemical_formula_sum            'C48 H42 O4'
_chemical_formula_weight         682.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.642(2)
_cell_length_b                   12.960(2)
_cell_length_c                   13.854(2)
_cell_angle_alpha                86.048(2)
_cell_angle_beta                 67.354(2)
_cell_angle_gamma                60.942(2)
_cell_volume                     1811.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7276
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      29.63

_exptl_crystal_description       rod
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          1.03
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            26829
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         29.70
_reflns_number_total             10122
_reflns_number_gt                7260
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0743P)²+0.2430P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'all non-H atoms found by direct methods'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10122
_refine_ls_number_parameters     476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1277
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.76172(11) 0.25168(10) 0.24091(9) 0.0196(2) Uani 1 1 d . . .
C2 C 0.76139(11) 0.24726(10) 0.34477(9) 0.0200(2) Uani 1 1 d . . .
C3 C 0.88197(11) 0.20640(11) 0.35711(9) 0.0212(2) Uani 1 1 d . . .
C4 C 0.87910(12) 0.20644(11) 0.46061(9) 0.0218(2) Uani 1 1 d . . .
C5 C 0.75945(12) 0.23858(11) 0.54672(9) 0.0225(2) Uani 1 1 d . . .
H5 H 0.7585 0.2358 0.6157 0.027 Uiso 1 1 calc R . .
C6 C 0.64126(12) 0.27460(11) 0.53660(9) 0.0213(2) Uani 1 1 d . . .
C7 C 0.64023(12) 0.28398(11) 0.43443(9) 0.0207(2) Uani 1 1 d . . .
C8 C 0.52129(12) 0.32845(11) 0.41769(9) 0.0224(2) Uani 1 1 d . . .
H8 H 0.4401 0.3550 0.4777 0.027 Uiso 1 1 calc R . .
C9 C 0.51906(11) 0.33449(10) 0.32001(9) 0.0206(2) Uani 1 1 d . . .
C10 C 0.64133(11) 0.29760(10) 0.22716(9) 0.0199(2) Uani 1 1 d . . .
C11 C 0.64375(12) 0.31059(11) 0.12506(9) 0.0216(2) Uani 1 1 d . . .
H11 H 0.5627 0.3447 0.1168 0.026 Uiso 1 1 calc R . .
C12 C 0.76061(12) 0.27527(10) 0.03528(9) 0.0211(2) Uani 1 1 d . . .
C13 C 0.87812(12) 0.22629(11) 0.04914(9) 0.0213(2) Uani 1 1 d . . .
H13 H 0.9587 0.2004 -0.0114 0.026 Uiso 1 1 calc R . .
C14 C 0.88179(11) 0.21373(10) 0.14970(9) 0.0202(2) Uani 1 1 d . . .
C15 C 1.00427(11) 0.16537(11) 0.16359(9) 0.0219(2) Uani 1 1 d . . .
C16 C 1.00169(12) 0.16295(11) 0.26324(9) 0.0237(2) Uani 1 1 d . . .
H16 H 1.0831 0.1309 0.2707 0.028 Uiso 1 1 calc R . .
C17 C 0.99878(12) 0.17057(11) 0.48122(9) 0.0226(2) Uani 1 1 d . . .
C18 C 1.08588(13) 0.21421(12) 0.43192(10) 0.0284(3) Uani 1 1 d . . .
H18 H 1.0703 0.2667 0.3814 0.034 Uiso 1 1 calc R . .
C19 C 1.19379(14) 0.18256(13) 0.45516(10) 0.0321(3) Uani 1 1 d . . .
H19 H 1.2513 0.2132 0.4205 0.039 Uiso 1 1 calc R . .
C20 C 1.21854(13) 0.10568(13) 0.52939(10) 0.0281(3) Uani 1 1 d . . .
C21 C 1.13389(13) 0.06141(12) 0.57990(10) 0.0259(3) Uani 1 1 d . . .
H21 H 1.1499 0.0091 0.6305 0.031 Uiso 1 1 calc R . .
C22 C 1.02529(12) 0.09435(11) 0.55580(9) 0.0240(2) Uani 1 1 d . . .
H22 H 0.9675 0.0642 0.5911 0.029 Uiso 1 1 calc R . .
O1 O 1.32730(10) 0.08065(10) 0.54761(8) 0.0382(2) Uani 1 1 d . . .
C23 C 1.35024(15) 0.00901(14) 0.62808(12) 0.0359(3) Uani 1 1 d . . .
H23A H 1.2738 0.0484 0.6956 0.054 Uiso 1 1 calc R . .
H23B H 1.4294 -0.0014 0.6344 0.054 Uiso 1 1 calc R . .
H23C H 1.3633 -0.0692 0.6095 0.054 Uiso 1 1 calc R . .
C24 C 0.51910(11) 0.30451(11) 0.63277(9) 0.0221(2) Uani 1 1 d . . .
C25 C 0.44532(12) 0.24887(11) 0.64282(9) 0.0247(2) Uani 1 1 d . . .
H25 H 0.4748 0.1893 0.5876 0.030 Uiso 1 1 calc R . .
C26 C 0.32966(12) 0.27840(12) 0.73172(10) 0.0264(3) Uani 1 1 d . . .
H26 H 0.2812 0.2391 0.7371 0.032 Uiso 1 1 calc R . .
C27 C 0.28546(12) 0.36596(12) 0.81275(10) 0.0269(3) Uani 1 1 d . . .
C28 C 0.35906(14) 0.42051(13) 0.80521(10) 0.0316(3) Uani 1 1 d . . .
H28 H 0.3301 0.4791 0.8610 0.038 Uiso 1 1 calc R . .
C29 C 0.47452(13) 0.38973(12) 0.71657(10) 0.0274(3) Uani 1 1 d . . .
H29 H 0.5243 0.4272 0.7127 0.033 Uiso 1 1 calc R . .
O2 O 0.17191(10) 0.40391(9) 0.90216(8) 0.0382(2) Uani 1 1 d . . .
C30 C 0.08332(14) 0.36379(14) 0.90568(12) 0.0388(3) Uani 1 1 d . . .
H30A H 0.0545 0.3901 0.8477 0.058 Uiso 1 1 calc R . .
H30B H 0.0062 0.3973 0.9734 0.058 Uiso 1 1 calc R . .
H30C H 0.1286 0.2765 0.8983 0.058 Uiso 1 1 calc R . .
C31 C 0.39180(11) 0.37658(11) 0.31003(9) 0.0215(2) Uani 1 1 d . . .
C32 C 0.27875(12) 0.48163(11) 0.36906(10) 0.0260(3) Uani 1 1 d . . .
H32 H 0.2842 0.5301 0.4133 0.031 Uiso 1 1 calc R . .
C33 C 0.15735(13) 0.51758(13) 0.36483(10) 0.0312(3) Uani 1 1 d . . .
H33 H 0.0813 0.5901 0.4054 0.037 Uiso 1 1 calc R . .
C34 C 0.14851(13) 0.44683(13) 0.30114(11) 0.0315(3) Uani 1 1 d . . .
C35 C 0.26071(14) 0.34226(13) 0.24117(11) 0.0328(3) Uani 1 1 d . . .
H35 H 0.2551 0.2942 0.1967 0.039 Uiso 1 1 calc R . .
C36 C 0.38020(13) 0.30746(12) 0.24552(10) 0.0272(3) Uani 1 1 d . . .
H36 H 0.4561 0.2353 0.2041 0.033 Uiso 1 1 calc R . .
O3 O 0.03468(10) 0.47097(11) 0.29258(9) 0.0471(3) Uani 1 1 d . . .
C37 C -0.08508(16) 0.5672(2) 0.36462(14) 0.0630(6) Uani 1 1 d . . .
H37A H -0.0903 0.5576 0.4368 0.094 Uiso 1 1 calc R . .
H37B H -0.1603 0.5676 0.3592 0.094 Uiso 1 1 calc R . .
H37C H -0.0873 0.6427 0.3476 0.094 Uiso 1 1 calc R . .
C38 C 1.13303(12) 0.12279(11) 0.07104(9) 0.0228(2) Uani 1 1 d . . .
C39 C 1.18115(12) 0.03348(11) -0.01033(10) 0.0253(3) Uani 1 1 d . . .
H39 H 1.1302 -0.0022 -0.0080 0.030 Uiso 1 1 calc R . .
C40 C 1.30216(12) -0.00382(12) -0.09439(10) 0.0279(3) Uani 1 1 d . . .
H40 H 1.3329 -0.0643 -0.1493 0.033 Uiso 1 1 calc R . .
C41 C 1.37935(12) 0.04668(12) -0.09918(10) 0.0271(3) Uani 1 1 d . . .
C42 C 1.33274(13) 0.13634(14) -0.01963(11) 0.0336(3) Uani 1 1 d . . .
H42 H 1.3840 0.1718 -0.0219 0.040 Uiso 1 1 calc R . .
C43 C 1.21018(13) 0.17384(14) 0.06348(10) 0.0326(3) Uani 1 1 d . . .
H43 H 1.1780 0.2364 0.1169 0.039 Uiso 1 1 calc R . .
O4 O 1.49692(9) 0.00301(9) -0.18561(8) 0.0361(2) Uani 1 1 d . . .
C44 C 1.58030(14) 0.05063(15) -0.19282(12) 0.0405(4) Uani 1 1 d . . .
H44A H 1.5331 0.1369 -0.1934 0.061 Uiso 1 1 calc R . .
H44B H 1.6606 0.0126 -0.2581 0.061 Uiso 1 1 calc R . .
H44C H 1.6043 0.0350 -0.1319 0.061 Uiso 1 1 calc R . .
C45 C 0.75589(12) 0.29645(12) -0.07391(9) 0.0259(3) Uani 1 1 d . . .
C46 C 0.70076(15) 0.43043(13) -0.08010(11) 0.0368(3) Uani 1 1 d . . .
H46A H 0.7611 0.4544 -0.0748 0.055 Uiso 1 1 calc R . .
H46B H 0.6138 0.4756 -0.0218 0.055 Uiso 1 1 calc R . .
H46C H 0.6922 0.4468 -0.1476 0.055 Uiso 1 1 calc R . .
C47 C 0.89243(14) 0.22770(15) -0.16415(10) 0.0406(4) Uani 1 1 d . . .
H47A H 0.9504 0.2548 -0.1589 0.061 Uiso 1 1 calc R . .
H47B H 0.8843 0.2420 -0.2320 0.061 Uiso 1 1 calc R . .
H47C H 0.9302 0.1422 -0.1594 0.061 Uiso 1 1 calc R . .
C48 C 0.66579(15) 0.25725(14) -0.08972(11) 0.0361(3) Uani 1 1 d . . .
H48A H 0.6640 0.2716 -0.1596 0.054 Uiso 1 1 calc R . .
H48B H 0.5760 0.3032 -0.0350 0.054 Uiso 1 1 calc R . .
H48C H 0.7000 0.1721 -0.0846 0.054 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C14 1.4234(15) . ?
C1 C10 1.4264(16) . ?
C1 C2 1.4345(15) . ?
C2 C7 1.4225(16) . ?
C2 C3 1.4274(16) . ?
C3 C4 1.4202(16) . ?
C3 C16 1.4340(16) . ?
C4 C5 1.3970(16) . ?
C4 C17 1.4893(16) . ?
C5 C6 1.3946(16) . ?
C6 C7 1.4169(16) . ?
C6 C24 1.4885(15) . ?
C7 C8 1.4335(16) . ?
C8 C9 1.3605(16) . ?
C9 C10 1.4521(15) . ?
C9 C31 1.4877(16) . ?
C10 C11 1.4032(16) . ?
C11 C12 1.3950(16) . ?
C12 C13 1.3905(16) . ?
C12 C45 1.5374(16) . ?
C13 C14 1.4074(15) . ?
C14 C15 1.4483(16) . ?
C15 C16 1.3668(16) . ?
C15 C38 1.4886(16) . ?
C17 C22 1.4000(16) . ?
C17 C18 1.4042(17) . ?
C18 C19 1.3817(18) . ?
C19 C20 1.3971(18) . ?
C20 O1 1.3720(15) . ?
C20 C21 1.3887(18) . ?
C21 C22 1.3938(17) . ?
O1 C23 1.4260(16) . ?
C24 C25 1.3959(17) . ?
C24 C29 1.3978(18) . ?
C25 C26 1.3914(17) . ?
C26 C27 1.3917(18) . ?
C27 O2 1.3659(15) . ?
C27 C28 1.3895(18) . ?
C28 C29 1.3853(18) . ?
O2 C30 1.4308(17) . ?
C31 C32 1.3886(17) . ?
C31 C36 1.4006(17) . ?
C32 C33 1.3954(18) . ?
C33 C34 1.385(2) . ?
C34 O3 1.3681(15) . ?
C34 C35 1.385(2) . ?
C35 C36 1.3761(18) . ?
O3 C37 1.420(2) . ?
C38 C43 1.3923(18) . ?
C38 C39 1.3958(18) . ?
C39 C40 1.3848(17) . ?
C40 C41 1.3962(19) . ?
C41 O4 1.3671(15) . ?
C41 C42 1.387(2) . ?
C42 C43 1.3908(18) . ?
O4 C44 1.4298(18) . ?
C45 C47 1.5277(18) . ?
C45 C46 1.536(2) . ?
C45 C48 1.5404(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 C1 C10 118.73(10) . . ?
C14 C1 C2 120.57(10) . . ?
C10 C1 C2 120.67(10) . . ?
C7 C2 C3 120.80(10) . . ?
C7 C2 C1 119.34(10) . . ?
C3 C2 C1 119.87(10) . . ?
C4 C3 C2 119.11(10) . . ?
C4 C3 C16 123.08(10) . . ?
C2 C3 C16 117.77(10) . . ?
C5 C4 C3 118.52(10) . . ?
C5 C4 C17 118.58(10) . . ?
C3 C4 C17 122.88(10) . . ?
C6 C5 C4 123.37(10) . . ?
C5 C6 C7 118.79(10) . . ?
C5 C6 C24 119.63(10) . . ?
C7 C6 C24 121.56(10) . . ?
C6 C7 C2 119.14(10) . . ?
C6 C7 C8 122.38(10) . . ?
C2 C7 C8 118.48(10) . . ?
C9 C8 C7 123.18(11) . . ?
C8 C9 C10 119.45(10) . . ?
C8 C9 C31 119.44(10) . . ?
C10 C9 C31 121.10(10) . . ?
C11 C10 C1 119.12(10) . . ?
C11 C10 C9 122.01(10) . . ?
C1 C10 C9 118.80(10) . . ?
C12 C11 C10 122.52(11) . . ?
C13 C12 C11 117.87(10) . . ?
C13 C12 C45 122.13(10) . . ?
C11 C12 C45 119.94(10) . . ?
C12 C13 C14 122.28(10) . . ?
C13 C14 C1 119.37(10) . . ?
C13 C14 C15 121.90(10) . . ?
C1 C14 C15 118.72(10) . . ?
C16 C15 C14 119.73(10) . . ?
C16 C15 C38 119.13(10) . . ?
C14 C15 C38 121.09(10) . . ?
C15 C16 C3 123.13(11) . . ?
C22 C17 C18 117.08(11) . . ?
C22 C17 C4 120.11(10) . . ?
C18 C17 C4 122.75(10) . . ?
C19 C18 C17 121.55(11) . . ?
C18 C19 C20 120.24(12) . . ?
O1 C20 C21 124.62(11) . . ?
O1 C20 C19 115.76(11) . . ?
C21 C20 C19 119.62(11) . . ?
C20 C21 C22 119.49(11) . . ?
C21 C22 C17 122.02(11) . . ?
C20 O1 C23 117.15(10) . . ?
C25 C24 C29 117.68(11) . . ?
C25 C24 C6 121.58(11) . . ?
C29 C24 C6 120.75(11) . . ?
C26 C25 C24 121.67(12) . . ?
C25 C26 C27 119.49(11) . . ?
O2 C27 C28 115.92(12) . . ?
O2 C27 C26 124.41(11) . . ?
C28 C27 C26 119.67(11) . . ?
C29 C28 C27 120.25(12) . . ?
C28 C29 C24 121.20(12) . . ?
C27 O2 C30 117.54(11) . . ?
C32 C31 C36 117.73(11) . . ?
C32 C31 C9 121.31(11) . . ?
C36 C31 C9 120.84(11) . . ?
C31 C32 C33 121.46(12) . . ?
C34 C33 C32 119.56(12) . . ?
O3 C34 C33 124.92(13) . . ?
O3 C34 C35 115.47(13) . . ?
C33 C34 C35 119.61(12) . . ?
C36 C35 C34 120.53(13) . . ?
C35 C36 C31 121.10(12) . . ?
C34 O3 C37 116.82(14) . . ?
C43 C38 C39 117.52(11) . . ?
C43 C38 C15 119.38(11) . . ?
C39 C38 C15 123.10(11) . . ?
C40 C39 C38 120.94(12) . . ?
C39 C40 C41 120.59(12) . . ?
O4 C41 C42 125.05(12) . . ?
O4 C41 C40 115.58(12) . . ?
C42 C41 C40 119.36(11) . . ?
C41 C42 C43 119.29(12) . . ?
C42 C43 C38 122.27(13) . . ?
C41 O4 C44 117.50(11) . . ?
C47 C45 C46 108.69(12) . . ?
C47 C45 C12 112.32(10) . . ?
C46 C45 C12 108.01(10) . . ?
C47 C45 C48 107.63(12) . . ?
C46 C45 C48 109.38(11) . . ?
C12 C45 C48 110.77(10) . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C1 C2 C7 -179.01(11) . . . . ?
C10 C1 C2 C7 2.95(17) . . . . ?
C14 C1 C2 C3 1.07(17) . . . . ?
C10 C1 C2 C3 -176.97(11) . . . . ?
C7 C2 C3 C4 -2.05(17) . . . . ?
C1 C2 C3 C4 177.88(11) . . . . ?
C7 C2 C3 C16 175.73(11) . . . . ?
C1 C2 C3 C16 -4.34(17) . . . . ?
C2 C3 C4 C5 4.49(17) . . . . ?
C16 C3 C4 C5 -173.16(11) . . . . ?
C2 C3 C4 C17 -177.21(11) . . . . ?
C16 C3 C4 C17 5.14(19) . . . . ?
C3 C4 C5 C6 -2.22(18) . . . . ?
C17 C4 C5 C6 179.41(11) . . . . ?
C4 C5 C6 C7 -2.64(18) . . . . ?
C4 C5 C6 C24 178.57(11) . . . . ?
C5 C6 C7 C2 5.07(17) . . . . ?
C24 C6 C7 C2 -176.16(11) . . . . ?
C5 C6 C7 C8 -175.43(11) . . . . ?
C24 C6 C7 C8 3.33(18) . . . . ?
C3 C2 C7 C6 -2.79(17) . . . . ?
C1 C2 C7 C6 177.29(11) . . . . ?
C3 C2 C7 C8 177.69(11) . . . . ?
C1 C2 C7 C8 -2.23(17) . . . . ?
C6 C7 C8 C9 -177.82(12) . . . . ?
C2 C7 C8 C9 1.68(18) . . . . ?
C7 C8 C9 C10 -1.71(18) . . . . ?
C7 C8 C9 C31 177.13(11) . . . . ?
C14 C1 C10 C11 -3.76(17) . . . . ?
C2 C1 C10 C11 174.32(11) . . . . ?
C14 C1 C10 C9 178.98(10) . . . . ?
C2 C1 C10 C9 -2.94(17) . . . . ?
C8 C9 C10 C11 -174.88(11) . . . . ?
C31 C9 C10 C11 6.30(17) . . . . ?
C8 C9 C10 C1 2.30(17) . . . . ?
C31 C9 C10 C1 -176.51(11) . . . . ?
C1 C10 C11 C12 2.96(18) . . . . ?
C9 C10 C11 C12 -179.87(11) . . . . ?
C10 C11 C12 C13 -0.47(18) . . . . ?
C10 C11 C12 C45 -177.61(11) . . . . ?
C11 C12 C13 C14 -1.18(18) . . . . ?
C45 C12 C13 C14 175.89(11) . . . . ?
C12 C13 C14 C1 0.28(18) . . . . ?
C12 C13 C14 C15 -178.42(11) . . . . ?
C10 C1 C14 C13 2.21(17) . . . . ?
C2 C1 C14 C13 -175.87(11) . . . . ?
C10 C1 C14 C15 -179.05(10) . . . . ?
C2 C1 C14 C15 2.88(17) . . . . ?
C13 C14 C15 C16 175.25(12) . . . . ?
C1 C14 C15 C16 -3.46(17) . . . . ?
C13 C14 C15 C38 -2.10(18) . . . . ?
C1 C14 C15 C38 179.19(11) . . . . ?
C14 C15 C16 C3 0.07(19) . . . . ?
C38 C15 C16 C3 177.47(11) . . . . ?
C4 C3 C16 C15 -178.46(12) . . . . ?
C2 C3 C16 C15 3.86(18) . . . . ?
C5 C4 C17 C22 43.50(17) . . . . ?
C3 C4 C17 C22 -134.80(13) . . . . ?
C5 C4 C17 C18 -133.62(13) . . . . ?
C3 C4 C17 C18 48.08(18) . . . . ?
C22 C17 C18 C19 0.58(19) . . . . ?
C4 C17 C18 C19 177.79(12) . . . . ?
C17 C18 C19 C20 -0.2(2) . . . . ?
C18 C19 C20 O1 -179.39(13) . . . . ?
C18 C19 C20 C21 -0.1(2) . . . . ?
O1 C20 C21 C22 179.18(12) . . . . ?
C19 C20 C21 C22 0.0(2) . . . . ?
C20 C21 C22 C17 0.47(19) . . . . ?
C18 C17 C22 C21 -0.74(18) . . . . ?
C4 C17 C22 C21 -178.02(11) . . . . ?
C21 C20 O1 C23 -3.4(2) . . . . ?
C19 C20 O1 C23 175.85(13) . . . . ?
C5 C6 C24 C25 -125.01(13) . . . . ?
C7 C6 C24 C25 56.24(17) . . . . ?
C5 C6 C24 C29 54.86(16) . . . . ?
C7 C6 C24 C29 -123.89(13) . . . . ?
C29 C24 C25 C26 1.43(18) . . . . ?
C6 C24 C25 C26 -178.69(11) . . . . ?
C24 C25 C26 C27 0.33(19) . . . . ?
C25 C26 C27 O2 178.36(12) . . . . ?
C25 C26 C27 C28 -1.71(19) . . . . ?
O2 C27 C28 C29 -178.77(12) . . . . ?
C26 C27 C28 C29 1.3(2) . . . . ?
C27 C28 C29 C24 0.5(2) . . . . ?
C25 C24 C29 C28 -1.86(19) . . . . ?
C6 C24 C29 C28 178.27(12) . . . . ?
C28 C27 O2 C30 170.56(12) . . . . ?
C26 C27 O2 C30 -9.51(19) . . . . ?
C8 C9 C31 C32 50.07(16) . . . . ?
C10 C9 C31 C32 -131.11(12) . . . . ?
C8 C9 C31 C36 -125.87(13) . . . . ?
C10 C9 C31 C36 52.95(16) . . . . ?
C36 C31 C32 C33 0.12(17) . . . . ?
C9 C31 C32 C33 -175.95(11) . . . . ?
C31 C32 C33 C34 0.53(18) . . . . ?
C32 C33 C34 O3 178.20(12) . . . . ?
C32 C33 C34 C35 -1.02(19) . . . . ?
O3 C34 C35 C36 -178.41(12) . . . . ?
C33 C34 C35 C36 0.9(2) . . . . ?
C34 C35 C36 C31 -0.23(19) . . . . ?
C32 C31 C36 C35 -0.27(18) . . . . ?
C9 C31 C36 C35 175.82(11) . . . . ?
C33 C34 O3 C37 -8.6(2) . . . . ?
C35 C34 O3 C37 170.68(14) . . . . ?
C16 C15 C38 C43 -55.77(17) . . . . ?
C14 C15 C38 C43 121.60(13) . . . . ?
C16 C15 C38 C39 124.64(13) . . . . ?
C14 C15 C38 C39 -57.99(17) . . . . ?
C43 C38 C39 C40 0.97(18) . . . . ?
C15 C38 C39 C40 -179.43(11) . . . . ?
C38 C39 C40 C41 0.48(19) . . . . ?
C39 C40 C41 O4 179.94(11) . . . . ?
C39 C40 C41 C42 -1.08(19) . . . . ?
O4 C41 C42 C43 179.08(12) . . . . ?
C40 C41 C42 C43 0.2(2) . . . . ?
C41 C42 C43 C38 1.3(2) . . . . ?
C39 C38 C43 C42 -1.9(2) . . . . ?
C15 C38 C43 C42 178.51(12) . . . . ?
C42 C41 O4 C44 2.20(19) . . . . ?
C40 C41 O4 C44 -178.89(11) . . . . ?
C13 C12 C45 C47 16.09(18) . . . . ?
C11 C12 C45 C47 -166.90(12) . . . . ?
C13 C12 C45 C46 -103.76(13) . . . . ?
C11 C12 C45 C46 73.25(14) . . . . ?
C13 C12 C45 C48 136.48(13) . . . . ?
C11 C12 C45 C48 -46.51(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.046

_iucr_refine_instruction_details 
;
TITL 4b in P-1
CELL 0.71073 12.642 12.960 13.854 86.048 67.354 60.942
ZERR 2.00 0.002 0.002 0.002 0.002 0.002 0.002
LATT 1
SFAC C H O
UNIT 96 84 8
TEMP -123
SIZE 0.08 0.14 1.03

ACTA 58
CONF
WPDB -1

L.S. 6
BOND
FMAP 2
PLAN 10

REM EXTI 0.000000 insig.
WGHT 0.074300 0.243000
FVAR 0.10125
C1 1 0.761723 0.251678 0.240913 11.00000 0.02087 0.02317 =
0.01578 0.00499 -0.00699 -0.01231
C2 1 0.761387 0.247256 0.344769 11.00000 0.02081 0.02313 =
0.01650 0.00479 -0.00666 -0.01207
C3 1 0.881969 0.206398 0.357114 11.00000 0.02102 0.02747 =
0.01625 0.00546 -0.00671 -0.01377
C4 1 0.879097 0.206437 0.460605 11.00000 0.02362 0.02679 =
0.01803 0.00569 -0.00903 -0.01458
C5 1 0.759449 0.238584 0.546719 11.00000 0.02493 0.02871 =
0.01498 0.00429 -0.00691 -0.01524
AFIX 43
H5 2 0.758548 0.235769 0.615720 11.00000 -1.20000
AFIX 0
C6 1 0.641257 0.274598 0.536600 11.00000 0.02316 0.02511 =
0.01594 0.00375 -0.00566 -0.01401
C7 1 0.640231 0.283983 0.434425 11.00000 0.02225 0.02517 =
0.01611 0.00478 -0.00669 -0.01376
C8 1 0.521291 0.328445 0.417694 11.00000 0.02011 0.02700 =
0.01871 0.00406 -0.00511 -0.01284
AFIX 43
H8 2 0.440105 0.354972 0.477717 11.00000 -1.20000
AFIX 0
C9 1 0.519055 0.334491 0.320010 11.00000 0.01912 0.02290 =
0.01922 0.00373 -0.00650 -0.01109
C10 1 0.641334 0.297601 0.227158 11.00000 0.01955 0.02202 =
0.01844 0.00398 -0.00666 -0.01155
C11 1 0.643745 0.310589 0.125062 11.00000 0.02092 0.02511 =
0.01995 0.00547 -0.00976 -0.01146
AFIX 43
H11 2 0.562678 0.344747 0.116765 11.00000 -1.20000
AFIX 0
C12 1 0.760612 0.275268 0.035277 11.00000 0.02441 0.02299 =
0.01742 0.00514 -0.00915 -0.01254
C13 1 0.878119 0.226295 0.049143 11.00000 0.02185 0.02648 =
0.01547 0.00394 -0.00628 -0.01304
AFIX 43
H13 2 0.958721 0.200421 -0.011365 11.00000 -1.20000
AFIX 0
C14 1 0.881789 0.213728 0.149705 11.00000 0.02053 0.02483 =
0.01659 0.00438 -0.00655 -0.01319
C15 1 1.004272 0.165369 0.163591 11.00000 0.01990 0.02879 =
0.01710 0.00387 -0.00576 -0.01354
C16 1 1.001686 0.162946 0.263237 11.00000 0.02066 0.03388 =
0.01871 0.00565 -0.00806 -0.01523
AFIX 43
H16 2 1.083081 0.130950 0.270661 11.00000 -1.20000
AFIX 0
C17 1 0.998778 0.170572 0.481219 11.00000 0.02296 0.02972 =
0.01601 0.00287 -0.00720 -0.01431
C18 1 1.085885 0.214214 0.431915 11.00000 0.03025 0.03946 =
0.02185 0.01099 -0.01220 -0.02149
AFIX 43
H18 2 1.070266 0.266736 0.381389 11.00000 -1.20000
AFIX 0
C19 1 1.193785 0.182559 0.455162 11.00000 0.03149 0.04829 =
0.02747 0.01393 -0.01317 -0.02772
AFIX 43
H19 2 1.251341 0.213183 0.420549 11.00000 -1.20000
AFIX 0
C20 1 1.218544 0.105680 0.529386 11.00000 0.02519 0.03940 =
0.02461 0.00524 -0.01233 -0.01802
C21 1 1.133895 0.061405 0.579895 11.00000 0.02915 0.03059 =
0.02118 0.00648 -0.01206 -0.01614
AFIX 43
H21 2 1.149891 0.009064 0.630478 11.00000 -1.20000
AFIX 0
C22 1 1.025286 0.094354 0.555803 11.00000 0.02743 0.02954 =
0.01937 0.00505 -0.00932 -0.01749
AFIX 43
H22 2 0.967469 0.064166 0.591077 11.00000 -1.20000
AFIX 0
O1 3 1.327303 0.080650 0.547613 11.00000 0.03466 0.05764 =
0.03894 0.02015 -0.02380 -0.02976
C23 1 1.350236 0.009010 0.628078 11.00000 0.03868 0.04015 =
0.03950 0.01235 -0.02546 -0.02085
AFIX 137
H23A 2 1.273805 0.048399 0.695629 11.00000 -1.50000
H23B 2 1.429356 -0.001435 0.634372 11.00000 -1.50000
H23C 2 1.363308 -0.069167 0.609532 11.00000 -1.50000
AFIX 0
C24 1 0.519096 0.304509 0.632765 11.00000 0.02116 0.02825 =
0.01626 0.00596 -0.00633 -0.01313
C25 1 0.445320 0.248870 0.642820 11.00000 0.02450 0.02837 =
0.02002 0.00186 -0.00655 -0.01384
AFIX 43
H25 2 0.474830 0.189333 0.587560 11.00000 -1.20000
AFIX 0
C26 1 0.329663 0.278396 0.731721 11.00000 0.02337 0.03097 =
0.02596 0.00534 -0.00713 -0.01660
AFIX 43
H26 2 0.281245 0.239087 0.737066 11.00000 -1.20000
AFIX 0
C27 1 0.285458 0.365959 0.812750 11.00000 0.02220 0.02856 =
0.02238 0.00310 -0.00208 -0.01240
C28 1 0.359060 0.420513 0.805207 11.00000 0.03452 0.03422 =
0.02251 -0.00221 -0.00272 -0.02037
AFIX 43
H28 2 0.330099 0.479144 0.861043 11.00000 -1.20000
AFIX 0
C29 1 0.474517 0.389732 0.716572 11.00000 0.02884 0.03179 =
0.02303 0.00298 -0.00585 -0.01940
AFIX 43
H29 2 0.524302 0.427228 0.712677 11.00000 -1.20000
AFIX 0
O2 3 0.171914 0.403907 0.902156 11.00000 0.02964 0.04240 =
0.02995 -0.00470 0.00592 -0.02117
C30 1 0.083323 0.363787 0.905682 11.00000 0.02683 0.04630 =
0.03598 0.00548 -0.00179 -0.02110
AFIX 137
H30A 2 0.054492 0.390105 0.847739 11.00000 -1.50000
H30B 2 0.006160 0.397308 0.973409 11.00000 -1.50000
H30C 2 0.128639 0.276467 0.898313 11.00000 -1.50000
AFIX 0
C31 1 0.391803 0.376582 0.310026 11.00000 0.02083 0.02602 =
0.01893 0.00659 -0.00749 -0.01337
C32 1 0.278753 0.481634 0.369063 11.00000 0.02439 0.02926 =
0.02203 0.00438 -0.00732 -0.01328
AFIX 43
H32 2 0.284188 0.530101 0.413311 11.00000 -1.20000
AFIX 0
C33 1 0.157347 0.517579 0.364829 11.00000 0.02167 0.03405 =
0.02684 0.00851 -0.00581 -0.00948
AFIX 43
H33 2 0.081255 0.590095 0.405359 11.00000 -1.20000
AFIX 0
C34 1 0.148512 0.446831 0.301142 11.00000 0.02512 0.04669 =
0.03047 0.01927 -0.01516 -0.02216
C35 1 0.260706 0.342259 0.241168 11.00000 0.03481 0.04374 =
0.03285 0.00977 -0.01790 -0.02608
AFIX 43
H35 2 0.255102 0.294187 0.196679 11.00000 -1.20000
AFIX 0
C36 1 0.380204 0.307457 0.245519 11.00000 0.02625 0.02881 =
0.02719 0.00386 -0.00952 -0.01516
AFIX 43
H36 2 0.456102 0.235337 0.204074 11.00000 -1.20000
AFIX 0
O3 3 0.034683 0.470970 0.292582 11.00000 0.02835 0.07289 =
0.04944 0.02481 -0.02319 -0.02820
C37 1 -0.085079 0.567156 0.364619 11.00000 0.02444 0.10457 =
0.04500 0.02608 -0.01551 -0.02233
AFIX 137
H37A 2 -0.090263 0.557637 0.436820 11.00000 -1.50000
H37B 2 -0.160305 0.567553 0.359188 11.00000 -1.50000
H37C 2 -0.087313 0.642652 0.347562 11.00000 -1.50000
AFIX 0
C38 1 1.133029 0.122792 0.071036 11.00000 0.01989 0.03260 =
0.01583 0.00618 -0.00746 -0.01315
C39 1 1.181154 0.033483 -0.010328 11.00000 0.02344 0.02514 =
0.02624 0.00593 -0.00895 -0.01230
AFIX 43
H39 2 1.130162 -0.002225 -0.008003 11.00000 -1.20000
AFIX 0
C40 1 1.302165 -0.003818 -0.094392 11.00000 0.02485 0.02513 =
0.02452 0.00209 -0.00608 -0.00861
AFIX 43
H40 2 1.332937 -0.064304 -0.149296 11.00000 -1.20000
AFIX 0
C41 1 1.379348 0.046678 -0.099177 11.00000 0.01913 0.03321 =
0.02111 0.00726 -0.00484 -0.01026
C42 1 1.332738 0.136337 -0.019631 11.00000 0.02778 0.05216 =
0.02614 0.00221 -0.00728 -0.02602
AFIX 43
H42 2 1.383970 0.171761 -0.021885 11.00000 -1.20000
AFIX 0
C43 1 1.210182 0.173836 0.063482 11.00000 0.02922 0.05143 =
0.02069 -0.00245 -0.00603 -0.02462
AFIX 43
H43 2 1.178002 0.236439 0.116943 11.00000 -1.20000
AFIX 0
O4 3 1.496916 0.003011 -0.185608 11.00000 0.02246 0.04221 =
0.02989 0.00239 0.00029 -0.01413
C44 1 1.580299 0.050627 -0.192816 11.00000 0.02361 0.05803 =
0.03540 0.01316 -0.00731 -0.02149
AFIX 137
H44A 2 1.533111 0.136890 -0.193398 11.00000 -1.50000
H44B 2 1.660616 0.012591 -0.258124 11.00000 -1.50000
H44C 2 1.604323 0.035037 -0.131867 11.00000 -1.50000
AFIX 0
C45 1 0.755894 0.296448 -0.073914 11.00000 0.02522 0.03478 =
0.01760 0.00657 -0.00952 -0.01448
C46 1 0.700759 0.430434 -0.080099 11.00000 0.04511 0.03895 =
0.02780 0.01556 -0.01701 -0.02160
AFIX 137
H46A 2 0.761133 0.454390 -0.074838 11.00000 -1.50000
H46B 2 0.613787 0.475647 -0.021778 11.00000 -1.50000
H46C 2 0.692173 0.446768 -0.147627 11.00000 -1.50000
AFIX 0
C47 1 0.892428 0.227695 -0.164146 11.00000 0.03270 0.06015 =
0.01769 0.00229 -0.00887 -0.01564
AFIX 137
H47A 2 0.950374 0.254838 -0.158911 11.00000 -1.50000
H47B 2 0.884301 0.241953 -0.232001 11.00000 -1.50000
H47C 2 0.930191 0.142191 -0.159409 11.00000 -1.50000
AFIX 0
C48 1 0.665793 0.257255 -0.089716 11.00000 0.04364 0.04927 =
0.02721 0.00970 -0.02111 -0.02694
AFIX 137
H48A 2 0.664046 0.271584 -0.159614 11.00000 -1.50000
H48B 2 0.576006 0.303191 -0.035024 11.00000 -1.50000
H48C 2 0.700003 0.172055 -0.084564 11.00000 -1.50000
HKLF 4

REM 4b in P-1
REM R1 = 0.0475 for 7260 Fo > 4sig(Fo) and 0.0695 for all 10122 data
REM 476 parameters refined using 0 restraints

END

WGHT 0.0743 0.2422
REM Highest difference peak 0.448, deepest hole -0.211, 1-sigma level 0.046
Q1 1 0.9394 0.1934 0.1593 11.00000 0.05 0.45
Q2 1 0.8220 0.2235 0.3530 11.00000 0.05 0.43
Q3 1 0.7606 0.2493 0.2917 11.00000 0.05 0.42
Q4 1 0.5816 0.3084 0.4253 11.00000 0.05 0.41
Q5 1 0.6975 0.2738 0.2363 11.00000 0.05 0.40
Q6 1 0.9382 0.1853 0.4686 11.00000 0.05 0.40
Q7 1 0.5826 0.3127 0.2731 11.00000 0.05 0.38
Q8 1 0.4581 0.3550 0.3113 11.00000 0.05 0.38
Q9 1 0.8176 0.2442 0.0463 11.00000 0.05 0.37
Q10 1 0.8799 0.2070 0.4106 11.00000 0.05 0.37
;


#===END



####################################################################### 
# 
# 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_yt1102a1106
_database_code_depnum_ccdc_archive 'CCDC 965757'
_audit_update_record             
;
2013-10-10 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C27 H24 O'
_chemical_formula_moiety         'C27 H24 O'
_chemical_formula_weight         364.49
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   34.643(4)
_cell_length_b                   11.0927(16)
_cell_length_c                   10.1811(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3912.4(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24603
_cell_measurement_theta_min      3.98
_cell_measurement_theta_max      68.26
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552.00
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_T_max  0.945

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

_diffrn_ambient_temperature      113
_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            28724
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_full        68.23
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_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             3495
_reflns_number_gt                2925
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.1041
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3495
_refine_ls_number_parameters     257
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0571P)²+0.0589P] 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         0.210
_refine_diff_density_min         -0.180
_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 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.36532(2) 0.45206(9) 0.34891(8) 0.0282(3) Uani 1.0 8 d . . .
C1 C 0.53536(3) 0.22064(12) 0.40455(12) 0.0229(3) Uani 1.0 8 d . . .
C2 C 0.52370(3) 0.32349(12) 0.33623(11) 0.0200(3) Uani 1.0 8 d . . .
C3 C 0.55170(3) 0.39187(11) 0.26825(11) 0.0179(3) Uani 1.0 8 d . . .
C4 C 0.54284(3) 0.50454(12) 0.20457(11) 0.0193(3) Uani 1.0 8 d . . .
C5 C 0.57076(3) 0.57231(12) 0.14665(11) 0.0193(3) Uani 1.0 8 d . . .
C6 C 0.61031(3) 0.53345(12) 0.14311(11) 0.0178(3) Uani 1.0 8 d . . .
C7 C 0.63923(3) 0.60048(12) 0.07992(12) 0.0196(3) Uani 1.0 8 d . . .
C8 C 0.67726(3) 0.55971(12) 0.07156(12) 0.0207(3) Uani 1.0 8 d . . .
C9 C 0.68643(3) 0.45098(12) 0.13415(12) 0.0220(3) Uani 1.0 8 d . . .
C10 C 0.65900(3) 0.38263(12) 0.20161(12) 0.0201(3) Uani 1.0 8 d . . .
C11 C 0.66868(3) 0.27252(12) 0.26966(12) 0.0242(4) Uani 1.0 8 d . . .
C12 C 0.64148(4) 0.20789(12) 0.33387(12) 0.0245(4) Uani 1.0 8 d . . .
C13 C 0.60168(3) 0.24485(12) 0.33577(12) 0.0211(3) Uani 1.0 8 d . . .
C14 C 0.57332(4) 0.18123(12) 0.40429(12) 0.0237(3) Uani 1.0 8 d . . .
C15 C 0.59087(3) 0.35223(12) 0.26831(11) 0.0182(3) Uani 1.0 8 d . . .
C16 C 0.61996(3) 0.42237(12) 0.20422(11) 0.0181(3) Uani 1.0 8 d . . .
C17 C 0.48214(3) 0.35936(12) 0.34069(12) 0.0201(3) Uani 1.0 8 d . . .
C18 C 0.46469(3) 0.38868(12) 0.45949(12) 0.0214(3) Uani 1.0 8 d . . .
C19 C 0.42581(3) 0.41996(12) 0.46690(12) 0.0234(3) Uani 1.0 8 d . . .
C20 C 0.40377(3) 0.42184(12) 0.35278(12) 0.0219(3) Uani 1.0 8 d . . .
C21 C 0.42053(3) 0.39052(12) 0.23312(12) 0.0241(4) Uani 1.0 8 d . . .
C22 C 0.45923(3) 0.36064(13) 0.22706(12) 0.0233(3) Uani 1.0 8 d . . .
C23 C 0.35165(4) 0.52622(14) 0.45443(14) 0.0332(4) Uani 1.0 8 d . . .
C24 C 0.70845(3) 0.62778(13) -0.00595(12) 0.0238(4) Uani 1.0 8 d . . .
C25 C 0.69360(4) 0.74737(15) -0.06060(16) 0.0423(5) Uani 1.0 8 d . . .
C26 C 0.72168(4) 0.54936(15) -0.12102(14) 0.0400(4) Uani 1.0 8 d . . .
C27 C 0.74292(4) 0.65569(15) 0.08383(15) 0.0413(5) Uani 1.0 8 d . . .
H1 H 0.5167 0.1762 0.4528 0.0275 Uiso 1.0 8 calc R . .
H4 H 0.5169 0.5321 0.2030 0.0231 Uiso 1.0 8 calc R . .
H5 H 0.5640 0.6471 0.1076 0.0231 Uiso 1.0 8 calc R . .
H7 H 0.6327 0.6759 0.0417 0.0235 Uiso 1.0 8 calc R . .
H9 H 0.7123 0.4227 0.1306 0.0264 Uiso 1.0 8 calc R . .
H11 H 0.6946 0.2449 0.2693 0.0291 Uiso 1.0 8 calc R . .
H12 H 0.6488 0.1364 0.3788 0.0294 Uiso 1.0 8 calc R . .
H14 H 0.5801 0.1103 0.4512 0.0285 Uiso 1.0 8 calc R . .
H18 H 0.4797 0.3873 0.5376 0.0257 Uiso 1.0 8 calc R . .
H19 H 0.4145 0.4398 0.5491 0.0281 Uiso 1.0 8 calc R . .
H21 H 0.4053 0.3897 0.1555 0.0289 Uiso 1.0 8 calc R . .
H22 H 0.4705 0.3407 0.1448 0.0280 Uiso 1.0 8 calc R . .
H23A H 0.3516 0.4795 0.5362 0.0398 Uiso 1.0 8 calc R . .
H23B H 0.3254 0.5535 0.4350 0.0398 Uiso 1.0 8 calc R . .
H23C H 0.3686 0.5963 0.4642 0.0398 Uiso 1.0 8 calc R . .
H25A H 0.7146 0.7890 -0.1066 0.0508 Uiso 1.0 8 calc R . .
H25B H 0.6843 0.7979 0.0118 0.0508 Uiso 1.0 8 calc R . .
H25C H 0.6724 0.7319 -0.1220 0.0508 Uiso 1.0 8 calc R . .
H26A H 0.7320 0.4731 -0.0875 0.0480 Uiso 1.0 8 calc R . .
H26B H 0.7418 0.5917 -0.1704 0.0480 Uiso 1.0 8 calc R . .
H26C H 0.6997 0.5330 -0.1789 0.0480 Uiso 1.0 8 calc R . .
H27A H 0.7628 0.6982 0.0335 0.0496 Uiso 1.0 8 calc R . .
H27B H 0.7536 0.5802 0.1183 0.0496 Uiso 1.0 8 calc R . .
H27C H 0.7344 0.7065 0.1570 0.0496 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C20 1.3741(13) yes . .
O1 C23 1.4336(17) yes . .
C1 C2 1.3959(18) yes . .
C1 C14 1.3858(18) yes . .
C2 C3 1.4125(16) yes . .
C2 C17 1.4944(16) yes . .
C3 C4 1.4410(18) yes . .
C3 C15 1.4264(16) yes . .
C4 C5 1.3596(17) yes . .
C5 C6 1.4368(16) yes . .
C6 C7 1.4037(17) yes . .
C6 C16 1.4203(19) yes . .
C7 C8 1.3955(16) yes . .
C8 C9 1.4006(19) yes . .
C8 C24 1.5364(17) yes . .
C9 C10 1.3963(17) yes . .
C10 C11 1.4437(19) yes . .
C10 C16 1.4227(16) yes . .
C11 C12 1.3525(18) yes . .
C12 C13 1.4386(18) yes . .
C13 C14 1.3964(18) yes . .
C13 C15 1.4250(19) yes . .
C15 C16 1.4306(17) yes . .
C17 C18 1.3907(17) yes . .
C17 C22 1.4030(17) yes . .
C18 C19 1.3929(15) yes . .
C19 C20 1.3904(17) yes . .
C20 C21 1.3936(17) yes . .
C21 C22 1.3824(16) yes . .
C24 C25 1.528(3) yes . .
C24 C26 1.529(2) yes . .
C24 C27 1.5354(19) yes . .
C1 H1 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7 0.950 no . .
C9 H9 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 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
C20 O1 C23 116.02(10) yes . . .
C2 C1 C14 122.10(11) yes . . .
C1 C2 C3 118.97(10) yes . . .
C1 C2 C17 118.77(11) yes . . .
C3 C2 C17 122.24(11) yes . . .
C2 C3 C4 122.68(10) yes . . .
C2 C3 C15 119.18(11) yes . . .
C4 C3 C15 118.05(10) yes . . .
C3 C4 C5 121.55(10) yes . . .
C4 C5 C6 121.56(12) yes . . .
C5 C6 C7 122.22(12) yes . . .
C5 C6 C16 118.28(11) yes . . .
C7 C6 C16 119.49(10) yes . . .
C6 C7 C8 122.01(12) yes . . .
C7 C8 C9 117.74(11) yes . . .
C7 C8 C24 122.41(12) yes . . .
C9 C8 C24 119.83(10) yes . . .
C8 C9 C10 122.48(11) yes . . .
C9 C10 C11 122.51(10) yes . . .
C9 C10 C16 119.20(12) yes . . .
C11 C10 C16 118.29(11) yes . . .
C10 C11 C12 121.24(11) yes . . .
C11 C12 C13 121.55(12) yes . . .
C12 C13 C14 122.48(12) yes . . .
C12 C13 C15 118.92(11) yes . . .
C14 C13 C15 118.58(11) yes . . .
C1 C14 C13 120.61(12) yes . . .
C3 C15 C13 120.52(11) yes . . .
C3 C15 C16 120.15(12) yes . . .
C13 C15 C16 119.29(10) yes . . .
C6 C16 C10 118.97(11) yes . . .
C6 C16 C15 120.39(10) yes . . .
C10 C16 C15 120.64(12) yes . . .
C2 C17 C18 120.50(11) yes . . .
C2 C17 C22 121.51(11) yes . . .
C18 C17 C22 117.96(10) yes . . .
C17 C18 C19 121.71(11) yes . . .
C18 C19 C20 119.31(11) yes . . .
O1 C20 C19 124.05(11) yes . . .
O1 C20 C21 116.08(10) yes . . .
C19 C20 C21 119.87(10) yes . . .
C20 C21 C22 120.19(11) yes . . .
C17 C22 C21 120.95(11) yes . . .
C8 C24 C25 112.15(10) yes . . .
C8 C24 C26 108.95(12) yes . . .
C8 C24 C27 109.90(11) yes . . .
C25 C24 C26 108.41(12) yes . . .
C25 C24 C27 107.68(12) yes . . .
C26 C24 C27 109.73(11) yes . . .
C2 C1 H1 118.952 no . . .
C14 C1 H1 118.944 no . . .
C3 C4 H4 119.231 no . . .
C5 C4 H4 119.224 no . . .
C4 C5 H5 119.224 no . . .
C6 C5 H5 119.215 no . . .
C6 C7 H7 118.986 no . . .
C8 C7 H7 119.003 no . . .
C8 C9 H9 118.758 no . . .
C10 C9 H9 118.759 no . . .
C10 C11 H11 119.385 no . . .
C12 C11 H11 119.378 no . . .
C11 C12 H12 119.207 no . . .
C13 C12 H12 119.247 no . . .
C1 C14 H14 119.711 no . . .
C13 C14 H14 119.680 no . . .
C17 C18 H18 119.136 no . . .
C19 C18 H18 119.151 no . . .
C18 C19 H19 120.348 no . . .
C20 C19 H19 120.347 no . . .
C20 C21 H21 119.912 no . . .
C22 C21 H21 119.899 no . . .
C17 C22 H22 119.515 no . . .
C21 C22 H22 119.539 no . . .
O1 C23 H23A 109.467 no . . .
O1 C23 H23B 109.478 no . . .
O1 C23 H23C 109.462 no . . .
H23A C23 H23B 109.485 no . . .
H23A C23 H23C 109.467 no . . .
H23B C23 H23C 109.469 no . . .
C24 C25 H25A 109.468 no . . .
C24 C25 H25B 109.471 no . . .
C24 C25 H25C 109.461 no . . .
H25A C25 H25B 109.468 no . . .
H25A C25 H25C 109.478 no . . .
H25B C25 H25C 109.481 no . . .
C24 C26 H26A 109.472 no . . .
C24 C26 H26B 109.479 no . . .
C24 C26 H26C 109.460 no . . .
H26A C26 H26B 109.477 no . . .
H26A C26 H26C 109.471 no . . .
H26B C26 H26C 109.469 no . . .
C24 C27 H27A 109.478 no . . .
C24 C27 H27B 109.483 no . . .
C24 C27 H27C 109.477 no . . .
H27A C27 H27B 109.449 no . . .
H27A C27 H27C 109.469 no . . .
H27B C27 H27C 109.472 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
C23 O1 C20 C19 23.68(17) no . . . .
C23 O1 C20 C21 -157.00(11) no . . . .
C2 C1 C14 C13 0.71(19) no . . . .
C14 C1 C2 C3 -2.16(18) no . . . .
C14 C1 C2 C17 179.53(11) no . . . .
C1 C2 C3 C4 -174.62(10) no . . . .
C1 C2 C3 C15 1.69(17) no . . . .
C1 C2 C17 C18 61.48(16) no . . . .
C1 C2 C17 C22 -116.32(13) no . . . .
C3 C2 C17 C18 -116.77(13) no . . . .
C3 C2 C17 C22 65.43(17) no . . . .
C17 C2 C3 C4 3.63(17) no . . . .
C17 C2 C3 C15 179.93(10) no . . . .
C2 C3 C4 C5 175.92(10) no . . . .
C2 C3 C15 C13 0.15(17) no . . . .
C2 C3 C15 C16 -177.70(10) no . . . .
C4 C3 C15 C13 176.63(10) no . . . .
C4 C3 C15 C16 -1.22(16) no . . . .
C15 C3 C4 C5 -0.43(17) no . . . .
C3 C4 C5 C6 1.63(18) no . . . .
C4 C5 C6 C7 177.85(10) no . . . .
C4 C5 C6 C16 -1.15(17) no . . . .
C5 C6 C7 C8 -177.02(10) no . . . .
C5 C6 C16 C10 -179.98(10) no . . . .
C5 C6 C16 C15 -0.51(16) no . . . .
C7 C6 C16 C10 0.99(17) no . . . .
C7 C6 C16 C15 -179.54(10) no . . . .
C16 C6 C7 C8 1.97(18) no . . . .
C6 C7 C8 C9 -2.95(18) no . . . .
C6 C7 C8 C24 175.41(10) no . . . .
C7 C8 C9 C10 1.01(18) no . . . .
C7 C8 C24 C25 4.82(16) no . . . .
C7 C8 C24 C26 -115.19(13) no . . . .
C7 C8 C24 C27 124.55(12) no . . . .
C9 C8 C24 C25 -176.85(10) no . . . .
C9 C8 C24 C26 63.14(14) no . . . .
C9 C8 C24 C27 -57.12(15) no . . . .
C24 C8 C9 C10 -177.41(10) no . . . .
C8 C9 C10 C11 -177.99(11) no . . . .
C8 C9 C10 C16 1.87(18) no . . . .
C9 C10 C11 C12 -179.78(11) no . . . .
C9 C10 C16 C6 -2.84(17) no . . . .
C9 C10 C16 C15 177.69(10) no . . . .
C11 C10 C16 C6 177.02(10) no . . . .
C11 C10 C16 C15 -2.45(17) no . . . .
C16 C10 C11 C12 0.36(18) no . . . .
C10 C11 C12 C13 0.89(19) no . . . .
C11 C12 C13 C14 -178.27(11) no . . . .
C11 C12 C13 C15 -0.06(18) no . . . .
C12 C13 C14 C1 179.38(11) no . . . .
C12 C13 C15 C3 -179.86(10) no . . . .
C12 C13 C15 C16 -2.00(17) no . . . .
C14 C13 C15 C3 -1.58(17) no . . . .
C14 C13 C15 C16 176.29(10) no . . . .
C15 C13 C14 C1 1.16(18) no . . . .
C3 C15 C16 C6 1.68(17) no . . . .
C3 C15 C16 C10 -178.86(10) no . . . .
C13 C15 C16 C6 -176.19(10) no . . . .
C13 C15 C16 C10 3.27(17) no . . . .
C2 C17 C18 C19 -178.63(11) no . . . .
C2 C17 C22 C21 178.05(11) no . . . .
C18 C17 C22 C21 0.2(2) no . . . .
C22 C17 C18 C19 -0.76(19) no . . . .
C17 C18 C19 C20 0.10(19) no . . . .
C18 C19 C20 O1 -179.58(11) no . . . .
C18 C19 C20 C21 1.13(19) no . . . .
O1 C20 C21 C22 178.97(10) no . . . .
C19 C20 C21 C22 -1.68(19) no . . . .
C20 C21 C22 C17 1.0(2) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C1 C15 2.7844(17) no . .
C1 C18 3.1275(17) no . .
C1 C22 3.5543(17) no . .
C2 C13 2.8388(16) no . .
C3 C6 2.8657(17) no . .
C3 C14 2.8176(18) no . .
C3 C18 3.5886(16) no . .
C3 C22 3.2493(16) no . .
C4 C16 2.8229(16) no . .
C4 C17 2.9893(17) no . .
C4 C22 3.3151(17) no . .
C5 C15 2.8248(19) no . .
C6 C9 2.7927(16) no . .
C7 C10 2.8007(19) no . .
C7 C25 2.872(2) no . .
C7 C26 3.5588(19) no . .
C8 C16 2.8435(17) no . .
C9 C26 3.071(2) no . .
C9 C27 3.041(2) no . .
C10 C13 2.8539(17) no . .
C11 C15 2.8369(16) no . .
C12 C16 2.8211(19) no . .
C17 C20 2.8047(16) no . .
C18 C21 2.7663(17) no . .
C19 C22 2.7814(18) no . .
C19 C23 2.8295(19) no . .
O1 C12 3.4017(17) no . 7_655
C3 C19 3.4978(18) no . 5_666
C12 O1 3.4017(17) no . 7_645
C12 C23 3.568(2) no . 7_645
C14 C21 3.5216(19) no . 7_645
C18 C18 3.5728(18) no . 5_666
C19 C3 3.4978(18) no . 5_666
C21 C14 3.5216(19) no . 7_655
C23 C12 3.568(2) no . 7_655
O1 H19 2.6590 no . .
O1 H21 2.5053 no . .
C1 H18 2.9959 no . .
C2 H4 2.6927 no . .
C2 H14 3.2838 no . .
C2 H18 2.6516 no . .
C2 H22 2.6898 no . .
C3 H1 3.2744 no . .
C3 H5 3.2975 no . .
C3 H22 3.1336 no . .
C4 H22 3.1555 no . .
C5 H7 2.6586 no . .
C6 H4 3.2937 no . .
C7 H5 2.6733 no . .
C7 H9 3.2500 no . .
C7 H25B 2.7777 no . .
C7 H25C 2.7701 no . .
C7 H26C 3.4487 no . .
C7 H27C 3.5864 no . .
C8 H25A 3.3807 no . .
C8 H25B 2.7222 no . .
C8 H25C 2.7501 no . .
C8 H26A 2.6720 no . .
C8 H26B 3.3461 no . .
C8 H26C 2.6825 no . .
C8 H27A 3.3614 no . .
C8 H27B 2.6956 no . .
C8 H27C 2.7060 no . .
C9 H7 3.2519 no . .
C9 H11 2.6830 no . .
C9 H26A 2.7645 no . .
C9 H26C 3.3466 no . .
C9 H27B 2.7368 no . .
C9 H27C 3.2934 no . .
C10 H12 3.2919 no . .
C11 H9 2.6574 no . .
C12 H14 2.6678 no . .
C13 H1 3.2663 no . .
C13 H11 3.2907 no . .
C14 H12 2.6757 no . .
C15 H4 3.3157 no . .
C15 H12 3.3210 no . .
C15 H14 3.2875 no . .
C16 H5 3.3087 no . .
C16 H7 3.2928 no . .
C16 H9 3.2853 no . .
C16 H11 3.3176 no . .
C17 H1 2.6191 no . .
C17 H4 2.6618 no . .
C17 H19 3.2853 no . .
C17 H21 3.2788 no . .
C18 H1 2.9667 no . .
C18 H4 3.5522 no . .
C18 H22 3.2542 no . .
C19 H21 3.2663 no . .
C19 H23A 2.7455 no . .
C19 H23C 2.7841 no . .
C20 H18 3.2563 no . .
C20 H22 3.2612 no . .
C20 H23A 2.6754 no . .
C20 H23B 3.1958 no . .
C20 H23C 2.5524 no . .
C21 H19 3.2696 no . .
C22 H4 2.7689 no . .
C22 H18 3.2537 no . .
C23 H19 2.5658 no . .
C24 H7 2.7211 no . .
C24 H9 2.6695 no . .
C25 H7 2.4824 no . .
C25 H26A 3.3318 no . .
C25 H26B 2.6496 no . .
C25 H26C 2.6738 no . .
C25 H27A 2.6400 no . .
C25 H27B 3.3275 no . .
C25 H27C 2.6661 no . .
C26 H9 2.9397 no . .
C26 H25A 2.6735 no . .
C26 H25B 3.3321 no . .
C26 H25C 2.6490 no . .
C26 H27A 2.6897 no . .
C26 H27B 2.6969 no . .
C26 H27C 3.3531 no . .
C27 H9 2.8345 no . .
C27 H25A 2.6284 no . .
C27 H25B 2.6737 no . .
C27 H25C 3.3284 no . .
C27 H26A 2.6997 no . .
C27 H26B 2.6840 no . .
C27 H26C 3.3541 no . .
H1 H14 2.3164 no . .
H1 H18 2.8056 no . .
H4 H5 2.2873 no . .
H4 H22 2.7284 no . .
H5 H7 2.4949 no . .
H7 H25A 3.4491 no . .
H7 H25B 2.2625 no . .
H7 H25C 2.2482 no . .
H7 H26C 3.5975 no . .
H9 H11 2.5013 no . .
H9 H26A 2.3887 no . .
H9 H26C 3.4085 no . .
H9 H27B 2.2615 no . .
H9 H27C 3.2514 no . .
H11 H12 2.2822 no . .
H12 H14 2.5090 no . .
H18 H19 2.3358 no . .
H19 H23A 2.2250 no . .
H19 H23B 3.5310 no . .
H19 H23C 2.5064 no . .
H21 H22 2.3244 no . .
H25A H26A 3.5611 no . .
H25A H26B 2.4699 no . .
H25A H26C 2.9782 no . .
H25A H27A 2.4175 no . .
H25A H27B 3.5256 no . .
H25A H27C 2.9168 no . .
H25B H26B 3.5549 no . .
H25B H26C 3.5615 no . .
H25B H27A 2.9450 no . .
H25B H27B 3.5727 no . .
H25B H27C 2.4943 no . .
H25C H26A 3.5541 no . .
H25C H26B 2.9062 no . .
H25C H26C 2.4695 no . .
H25C H27A 3.5308 no . .
H25C H27C 3.5721 no . .
H26A H27A 2.9824 no . .
H26A H27B 2.5216 no . .
H26A H27C 3.5925 no . .
H26B H27A 2.4969 no . .
H26B H27B 2.9698 no . .
H26B H27C 3.5773 no . .
H26C H27A 3.5804 no . .
H26C H27B 3.5934 no . .
O1 H7 3.2603 no . 7_645
O1 H12 3.1298 no . 7_655
O1 H25B 2.8096 no . 7_645
O1 H25C 3.3477 no . 5_665
O1 H26C 2.8453 no . 5_665
C1 H4 2.9745 no . 7_645
C1 H5 3.5382 no . 7_645
C1 H22 3.3907 no . 3_555
C2 H4 3.5472 no . 7_645
C2 H18 3.4573 no . 5_666
C2 H19 3.5841 no . 5_666
C3 H1 3.5156 no . 3_554
C3 H14 3.3751 no . 3_554
C3 H18 3.3297 no . 5_666
C3 H19 2.8842 no . 5_666
C4 H1 3.3786 no . 3_554
C4 H1 3.2320 no . 7_655
C4 H14 3.1537 no . 3_554
C4 H18 2.9895 no . 5_666
C4 H19 2.9765 no . 5_666
C5 H1 3.3956 no . 7_655
C5 H14 2.8580 no . 3_554
C5 H19 3.1428 no . 5_666
C5 H21 3.2135 no . 5_665
C5 H22 3.4316 no . 5_665
C6 H12 3.5461 no . 3_554
C6 H14 2.7303 no . 3_554
C6 H19 3.2629 no . 5_666
C6 H21 3.2035 no . 5_665
C6 H23A 3.5246 no . 5_666
C7 H12 3.3481 no . 3_554
C7 H14 3.3730 no . 3_554
C7 H21 2.8527 no . 5_665
C8 H12 3.0911 no . 3_554
C9 H12 3.0652 no . 3_554
C9 H26B 3.2191 no . 4_665
C9 H27A 3.4643 no . 2_645
C10 H12 3.3124 no . 3_554
C10 H23A 3.0986 no . 5_666
C10 H23C 3.5420 no . 5_666
C11 H23A 3.4595 no . 5_666
C11 H23B 3.5784 no . 5_666
C11 H23B 3.2076 no . 7_645
C11 H23C 3.3359 no . 5_666
C11 H23C 3.3408 no . 7_645
C11 H26B 3.5005 no . 4_665
C11 H26C 3.5940 no . 3_555
C11 H27A 3.4768 no . 2_645
C11 H27A 3.5986 no . 4_665
C12 H23B 3.4276 no . 7_645
C12 H23C 3.0109 no . 5_666
C12 H23C 3.2962 no . 7_645
C12 H26C 3.3507 no . 3_555
C13 H23C 2.8825 no . 5_666
C14 H21 3.3729 no . 7_645
C14 H23C 3.4534 no . 5_666
C15 H14 3.2767 no . 3_554
C15 H19 2.9686 no . 5_666
C15 H23A 3.3784 no . 5_666
C15 H23C 3.1161 no . 5_666
C16 H12 3.5221 no . 3_554
C16 H14 2.9451 no . 3_554
C16 H19 3.1732 no . 5_666
C16 H23A 3.0232 no . 5_666
C16 H23C 3.4050 no . 5_666
C17 H5 2.8931 no . 7_645
C17 H18 3.3436 no . 5_666
C18 H5 2.9378 no . 7_645
C18 H18 3.1446 no . 5_666
C18 H22 3.1738 no . 3_555
C19 H5 3.1401 no . 7_645
C19 H7 3.3833 no . 7_645
C20 H5 3.2708 no . 7_645
C20 H7 3.1929 no . 7_645
C21 H5 3.5349 no . 5_665
C21 H5 3.1950 no . 7_645
C21 H7 3.4310 no . 5_665
C21 H14 3.0763 no . 7_655
C22 H1 3.4535 no . 3_554
C22 H5 3.5016 no . 5_665
C22 H5 3.0147 no . 7_645
C22 H14 3.5804 no . 7_655
C22 H18 3.4334 no . 3_554
C23 H25B 2.8436 no . 7_645
C23 H26C 3.3858 no . 5_665
C23 H27B 3.5286 no . 8_455
C25 H23A 3.0249 no . 7_655
C25 H27C 3.2440 no . 3_564
C26 H9 3.4243 no . 4_664
C26 H11 3.5751 no . 3_554
C26 H12 3.2579 no . 3_554
C26 H27B 3.1377 no . 4_664
C26 H27C 3.5546 no . 3_564
C27 H9 3.3770 no . 2_655
C27 H11 3.0374 no . 2_655
C27 H23B 3.0787 no . 8_555
C27 H25A 3.3579 no . 3_565
H1 C3 3.5156 no . 3_555
H1 C4 3.3786 no . 3_555
H1 C4 3.2320 no . 7_645
H1 C5 3.3956 no . 7_645
H1 C22 3.4535 no . 3_555
H1 H4 3.4401 no . 3_555
H1 H4 2.5345 no . 7_645
H1 H5 2.8786 no . 7_645
H1 H22 2.5335 no . 3_555
H4 C1 2.9745 no . 7_655
H4 C2 3.5472 no . 7_655
H4 H1 3.4401 no . 3_554
H4 H1 2.5345 no . 7_655
H4 H18 2.7901 no . 5_666
H4 H19 3.4818 no . 5_666
H5 C1 3.5382 no . 7_655
H5 C17 2.8931 no . 7_655
H5 C18 2.9378 no . 7_655
H5 C19 3.1401 no . 7_655
H5 C20 3.2708 no . 7_655
H5 C21 3.5349 no . 5_665
H5 C21 3.1950 no . 7_655
H5 C22 3.5016 no . 5_665
H5 C22 3.0147 no . 7_655
H5 H1 2.8786 no . 7_655
H5 H14 3.3170 no . 3_554
H5 H18 3.4016 no . 7_655
H5 H21 2.9109 no . 5_665
H5 H22 2.8361 no . 5_665
H5 H22 3.5200 no . 7_655
H7 O1 3.2603 no . 7_655
H7 C19 3.3833 no . 7_655
H7 C20 3.1929 no . 7_655
H7 C21 3.4310 no . 5_665
H7 H19 3.4778 no . 7_655
H7 H21 2.5089 no . 5_665
H7 H23A 3.5024 no . 7_655
H9 C26 3.4243 no . 4_665
H9 C27 3.3770 no . 2_645
H9 H12 3.4398 no . 3_554
H9 H26B 2.5806 no . 4_665
H9 H27A 2.8140 no . 2_645
H9 H27C 3.0391 no . 2_645
H11 C26 3.5751 no . 3_555
H11 C27 3.0374 no . 2_645
H11 H23B 3.0527 no . 7_645
H11 H25A 3.4100 no . 4_665
H11 H26A 3.1062 no . 3_555
H11 H26B 2.9162 no . 4_665
H11 H26C 3.1330 no . 3_555
H11 H27A 2.8640 no . 2_645
H11 H27A 3.1309 no . 4_665
H11 H27B 2.9873 no . 2_645
H11 H27C 2.7455 no . 2_645
H12 O1 3.1298 no . 7_645
H12 C6 3.5461 no . 3_555
H12 C7 3.3481 no . 3_555
H12 C8 3.0911 no . 3_555
H12 C9 3.0652 no . 3_555
H12 C10 3.3124 no . 3_555
H12 C16 3.5221 no . 3_555
H12 C26 3.2579 no . 3_555
H12 H9 3.4398 no . 3_555
H12 H21 3.3365 no . 7_645
H12 H23B 3.4428 no . 7_645
H12 H23C 3.4223 no . 5_666
H12 H23C 3.5719 no . 7_645
H12 H26A 3.1450 no . 3_555
H12 H26C 2.6424 no . 3_555
H14 C3 3.3751 no . 3_555
H14 C4 3.1537 no . 3_555
H14 C5 2.8580 no . 3_555
H14 C6 2.7303 no . 3_555
H14 C7 3.3730 no . 3_555
H14 C15 3.2767 no . 3_555
H14 C16 2.9451 no . 3_555
H14 C21 3.0763 no . 7_645
H14 C22 3.5804 no . 7_645
H14 H5 3.3170 no . 3_555
H14 H21 2.7242 no . 7_645
H18 C2 3.4573 no . 5_666
H18 C3 3.3297 no . 5_666
H18 C4 2.9895 no . 5_666
H18 C17 3.3436 no . 5_666
H18 C18 3.1446 no . 5_666
H18 C22 3.4334 no . 3_555
H18 H4 2.7901 no . 5_666
H18 H5 3.4016 no . 7_645
H18 H18 2.9694 no . 5_666
H18 H22 2.7731 no . 3_555
H19 C2 3.5841 no . 5_666
H19 C3 2.8842 no . 5_666
H19 C4 2.9765 no . 5_666
H19 C5 3.1428 no . 5_666
H19 C6 3.2629 no . 5_666
H19 C15 2.9686 no . 5_666
H19 C16 3.1732 no . 5_666
H19 H4 3.4818 no . 5_666
H19 H7 3.4778 no . 7_645
H21 C5 3.2135 no . 5_665
H21 C6 3.2035 no . 5_665
H21 C7 2.8527 no . 5_665
H21 C14 3.3729 no . 7_655
H21 H5 2.9109 no . 5_665
H21 H7 2.5089 no . 5_665
H21 H12 3.3365 no . 7_655
H21 H14 2.7242 no . 7_655
H21 H25C 3.0304 no . 5_665
H22 C1 3.3907 no . 3_554
H22 C5 3.4316 no . 5_665
H22 C18 3.1738 no . 3_554
H22 H1 2.5335 no . 3_554
H22 H5 2.8361 no . 5_665
H22 H5 3.5200 no . 7_645
H22 H18 2.7731 no . 3_554
H23A C6 3.5246 no . 5_666
H23A C10 3.0986 no . 5_666
H23A C11 3.4595 no . 5_666
H23A C15 3.3784 no . 5_666
H23A C16 3.0232 no . 5_666
H23A C25 3.0249 no . 7_645
H23A H7 3.5024 no . 7_645
H23A H25A 3.2005 no . 7_645
H23A H25B 2.4184 no . 7_645
H23A H25C 3.0002 no . 7_645
H23B C11 3.5784 no . 5_666
H23B C11 3.2076 no . 7_655
H23B C12 3.4276 no . 7_655
H23B C27 3.0787 no . 8_455
H23B H11 3.0527 no . 7_655
H23B H12 3.4428 no . 7_655
H23B H25B 2.9063 no . 7_645
H23B H26C 2.9111 no . 5_665
H23B H27A 2.7146 no . 8_455
H23B H27B 2.5627 no . 8_455
H23C C10 3.5420 no . 5_666
H23C C11 3.3359 no . 5_666
H23C C11 3.3408 no . 7_655
H23C C12 3.0109 no . 5_666
H23C C12 3.2962 no . 7_655
H23C C13 2.8825 no . 5_666
H23C C14 3.4534 no . 5_666
H23C C15 3.1161 no . 5_666
H23C C16 3.4050 no . 5_666
H23C H12 3.4223 no . 5_666
H23C H12 3.5719 no . 7_655
H25A C27 3.3579 no . 3_564
H25A H11 3.4100 no . 4_664
H25A H23A 3.2005 no . 7_655
H25A H26A 2.7630 no . 2_655
H25A H27B 3.4318 no . 3_564
H25A H27C 2.5033 no . 3_564
H25B O1 2.8096 no . 7_655
H25B C23 2.8436 no . 7_655
H25B H23A 2.4184 no . 7_655
H25B H23B 2.9063 no . 7_655
H25C O1 3.3477 no . 5_665
H25C H21 3.0304 no . 5_665
H25C H23A 3.0002 no . 7_655
H25C H27C 3.1840 no . 3_564
H26A H11 3.1062 no . 3_554
H26A H12 3.1450 no . 3_554
H26A H25A 2.7630 no . 2_645
H26A H27A 3.2936 no . 2_645
H26A H27B 3.0942 no . 4_664
H26A H27C 3.4779 no . 4_664
H26B C9 3.2191 no . 4_664
H26B C11 3.5005 no . 4_664
H26B H9 2.5806 no . 4_664
H26B H11 2.9162 no . 4_664
H26B H27B 2.8795 no . 4_664
H26B H27C 2.8573 no . 3_564
H26C O1 2.8453 no . 5_665
H26C C11 3.5940 no . 3_554
H26C C12 3.3507 no . 3_554
H26C C23 3.3858 no . 5_665
H26C H11 3.1330 no . 3_554
H26C H12 2.6424 no . 3_554
H26C H23B 2.9111 no . 5_665
H26C H27B 2.9087 no . 4_664
H26C H27C 3.5469 no . 3_564
H27A C9 3.4643 no . 2_655
H27A C11 3.4768 no . 2_655
H27A C11 3.5986 no . 4_664
H27A H9 2.8140 no . 2_655
H27A H11 2.8640 no . 2_655
H27A H11 3.1309 no . 4_664
H27A H23B 2.7146 no . 8_555
H27A H26A 3.2936 no . 2_655
H27B C23 3.5286 no . 8_555
H27B C26 3.1377 no . 4_665
H27B H11 2.9873 no . 2_655
H27B H23B 2.5627 no . 8_555
H27B H25A 3.4318 no . 3_565
H27B H26A 3.0942 no . 4_665
H27B H26B 2.8795 no . 4_665
H27B H26C 2.9087 no . 4_665
H27C C25 3.2440 no . 3_565
H27C C26 3.5546 no . 3_565
H27C H9 3.0391 no . 2_655
H27C H11 2.7455 no . 2_655
H27C H25A 2.5033 no . 3_565
H27C H25C 3.1840 no . 3_565
H27C H26A 3.4779 no . 4_665
H27C H26B 2.8573 no . 3_565
H27C H26C 3.5469 no . 3_565

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

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

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ty25
_database_code_depnum_ccdc_archive 'CCDC 965758'
_audit_update_record             
;
2013-10-10 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H36 O3'
_chemical_formula_sum            'C41 H36 O3'
_chemical_formula_weight         576.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.136(2)
_cell_length_b                   17.638(4)
_cell_length_c                   19.524(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.252(4)
_cell_angle_gamma                90
_cell_volume                     3113.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6709
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.39

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.960
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   'SADABS v20012/1, Sheldrick, G.M., (2012)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31460
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.563
_diffrn_reflns_theta_max         28.417
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7734
_reflns_number_gt                5181
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0674P)²+0.5765P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7734
_refine_ls_number_parameters     500
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.14911(15) 0.67930(8) 0.08950(7) 0.0326(3) Uani 1 1 d . . . . .
C2 C 0.25285(16) 0.64815(8) 0.14460(7) 0.0341(3) Uani 1 1 d . . . . .
C3 C 0.39101(16) 0.68396(8) 0.16619(8) 0.0353(3) Uani 1 1 d . . . . .
C4 C 0.49243(16) 0.65292(9) 0.22100(8) 0.0404(4) Uani 1 1 d . . . . .
C5 C 0.45779(18) 0.58530(10) 0.25400(9) 0.0478(4) Uani 1 1 d . . . . .
C6 C 0.32093(18) 0.55195(10) 0.23202(9) 0.0446(4) Uani 1 1 d . . . . .
H6 H 0.291(2) 0.5073(11) 0.2541(10) 0.060(5) Uiso 1 1 d . . . . .
C7 C 0.21745(17) 0.58124(8) 0.17905(8) 0.0369(3) Uani 1 1 d . . . . .
C8 C 0.07664(17) 0.54611(9) 0.15852(8) 0.0379(3) Uani 1 1 d . . . . .
H8 H 0.0508(18) 0.4996(9) 0.1837(9) 0.043(4) Uiso 1 1 d . . . . .
C9 C -0.02142(17) 0.57503(8) 0.10636(8) 0.0361(3) Uani 1 1 d . . . . .
H9 H -0.1124(19) 0.5499(9) 0.0956(8) 0.038(4) Uiso 1 1 d . . . . .
C10 C 0.01149(15) 0.64180(8) 0.06910(7) 0.0327(3) Uani 1 1 d . . . . .
C11 C -0.08897(16) 0.67285(8) 0.01454(7) 0.0336(3) Uani 1 1 d . . . . .
C12 C -0.05170(16) 0.73965(8) -0.01681(8) 0.0356(3) Uani 1 1 d . . . . .
H12 H -0.1216(19) 0.7614(10) -0.0539(9) 0.048(5) Uiso 1 1 d . . . . .
C13 C 0.08110(16) 0.77840(8) 0.00308(7) 0.0337(3) Uani 1 1 d . . . . .
C14 C 0.18490(16) 0.74747(8) 0.05649(7) 0.0333(3) Uani 1 1 d . . . . .
C15 C 0.32710(16) 0.78091(8) 0.07820(8) 0.0361(3) Uani 1 1 d . . . . .
H15 H 0.3552(18) 0.8264(9) 0.0543(8) 0.038(4) Uiso 1 1 d . . . . .
C16 C 0.42391(17) 0.75132(9) 0.13011(8) 0.0372(3) Uani 1 1 d . . . . .
H16 H 0.515(2) 0.7767(10) 0.1419(9) 0.045(5) Uiso 1 1 d . . . . .
C17 C 0.5608(2) 0.54783(13) 0.31432(13) 0.0779(7) Uani 1 1 d D U . . .
C18 C 0.5339(9) 0.5954(3) 0.3818(2) 0.108(2) Uani 0.634(12) 1 d D U P A 1
H18A H 0.4277 0.5977 0.3845 0.162 Uiso 0.634(12) 1 calc R U P A 1
H18B H 0.5725 0.6470 0.3787 0.162 Uiso 0.634(12) 1 calc R U P A 1
H18C H 0.5852 0.5706 0.4234 0.162 Uiso 0.634(12) 1 calc R U P A 1
C19 C 0.7199(5) 0.5435(5) 0.3094(5) 0.100(3) Uani 0.634(12) 1 d D U P A 1
H19A H 0.7716 0.5182 0.3506 0.151 Uiso 0.634(12) 1 calc R U P A 1
H19B H 0.7595 0.5949 0.3063 0.151 Uiso 0.634(12) 1 calc R U P A 1
H19C H 0.7345 0.5147 0.2680 0.151 Uiso 0.634(12) 1 calc R U P A 1
C20 C 0.5113(11) 0.4651(5) 0.3258(7) 0.122(4) Uani 0.634(12) 1 d D U P A 1
H20A H 0.4042 0.4639 0.3262 0.182 Uiso 0.634(12) 1 calc R U P A 1
H20B H 0.5622 0.4464 0.3702 0.182 Uiso 0.634(12) 1 calc R U P A 1
H20C H 0.5364 0.4328 0.2883 0.182 Uiso 0.634(12) 1 calc R U P A 1
C18X C 0.6317(18) 0.6011(5) 0.3686(5) 0.107(4) Uani 0.366(12) 1 d D U P A 2
H18D H 0.6959 0.5726 0.4041 0.161 Uiso 0.366(12) 1 calc R U P A 2
H18E H 0.5549 0.6272 0.3899 0.161 Uiso 0.366(12) 1 calc R U P A 2
H18F H 0.6907 0.6385 0.3474 0.161 Uiso 0.366(12) 1 calc R U P A 2
C19X C 0.7035(9) 0.5201(7) 0.2752(6) 0.086(3) Uani 0.366(12) 1 d D U P A 2
H19D H 0.6683 0.4852 0.2374 0.129 Uiso 0.366(12) 1 calc R U P A 2
H19E H 0.7771 0.4944 0.3089 0.129 Uiso 0.366(12) 1 calc R U P A 2
H19F H 0.7488 0.5645 0.2566 0.129 Uiso 0.366(12) 1 calc R U P A 2
C20X C 0.4930(17) 0.4804(7) 0.3433(7) 0.078(3) Uani 0.366(12) 1 d D U P A 2
H20D H 0.4646 0.4434 0.3063 0.117 Uiso 0.366(12) 1 calc R U P A 2
H20E H 0.4051 0.4961 0.3631 0.117 Uiso 0.366(12) 1 calc R U P A 2
H20F H 0.5647 0.4573 0.3795 0.117 Uiso 0.366(12) 1 calc R U P A 2
C21 C 0.63390(17) 0.69739(9) 0.23930(8) 0.0401(4) Uani 1 1 d . . . . .
C22 C 0.75496(18) 0.68281(9) 0.20562(9) 0.0422(4) Uani 1 1 d . . . . .
H22 H 0.752(2) 0.6387(11) 0.1711(10) 0.061(5) Uiso 1 1 d . . . . .
C23 C 0.88424(19) 0.72512(10) 0.21916(9) 0.0438(4) Uani 1 1 d . . . . .
H23 H 0.971(2) 0.7108(11) 0.1966(10) 0.059(5) Uiso 1 1 d . . . . .
C24 C 0.89156(18) 0.78493(10) 0.26523(9) 0.0465(4) Uani 1 1 d . . . . .
C25 C 0.7714(2) 0.80143(11) 0.29831(9) 0.0514(4) Uani 1 1 d . . . . .
H25 H 0.774(2) 0.8427(12) 0.3282(12) 0.070(6) Uiso 1 1 d . . . . .
C26 C 0.64394(19) 0.75810(11) 0.28561(9) 0.0484(4) Uani 1 1 d . . . . .
H26 H 0.553(2) 0.7763(11) 0.3076(10) 0.066(6) Uiso 1 1 d . . . . .
O1 O 1.01250(15) 0.83083(8) 0.28086(7) 0.0659(4) Uani 1 1 d . . . . .
C27 C 1.1367(3) 0.81723(17) 0.24469(14) 0.0920(9) Uani 1 1 d . . . . .
H27A H 1.1772 0.7667 0.2565 0.138 Uiso 1 1 calc R U . . .
H27B H 1.2131 0.8555 0.2582 0.138 Uiso 1 1 calc R U . . .
H27C H 1.1044 0.8202 0.1947 0.138 Uiso 1 1 calc R U . . .
C28 C -0.23832(16) 0.64002(8) -0.00951(7) 0.0348(3) Uani 1 1 d . . . . .
C29 C -0.25980(18) 0.56875(9) -0.04016(8) 0.0399(3) Uani 1 1 d . . . . .
H29 H -0.179(2) 0.5368(10) -0.0418(9) 0.046(5) Uiso 1 1 d . . . . .
C30 C -0.40002(18) 0.54354(9) -0.06723(8) 0.0420(4) Uani 1 1 d . . . . .
H30 H -0.414(2) 0.4937(11) -0.0883(9) 0.051(5) Uiso 1 1 d . . . . .
C31 C -0.52234(17) 0.58928(9) -0.06382(8) 0.0382(3) Uani 1 1 d . . . . .
C32 C -0.50412(18) 0.65964(10) -0.03266(10) 0.0479(4) Uani 1 1 d . . . . .
H32 H -0.588(2) 0.6944(11) -0.0307(10) 0.060(5) Uiso 1 1 d . . . . .
C33 C -0.36210(18) 0.68433(10) -0.00638(9) 0.0453(4) Uani 1 1 d . . . . .
H33 H -0.352(2) 0.7321(11) 0.0151(10) 0.059(5) Uiso 1 1 d . . . . .
O2 O -0.65695(12) 0.56125(6) -0.09323(6) 0.0462(3) Uani 1 1 d . . . . .
C34 C -0.78389(19) 0.60557(10) -0.08352(11) 0.0561(5) Uani 1 1 d . . . . .
H34A H -0.7928 0.6076 -0.0341 0.084 Uiso 1 1 calc R U . . .
H34B H -0.8729 0.5823 -0.1089 0.084 Uiso 1 1 calc R U . . .
H34C H -0.7727 0.6571 -0.1009 0.084 Uiso 1 1 calc R U . . .
C35 C 0.10589(16) 0.85114(8) -0.03173(8) 0.0349(3) Uani 1 1 d . . . . .
C36 C 0.14878(18) 0.91666(9) 0.00554(8) 0.0397(3) Uani 1 1 d . . . . .
H36 H 0.1637(19) 0.9147(10) 0.0572(10) 0.046(5) Uiso 1 1 d . . . . .
C37 C 0.16434(19) 0.98566(9) -0.02704(9) 0.0433(4) Uani 1 1 d . . . . .
H37 H 0.191(2) 1.0303(11) 0.0014(10) 0.056(5) Uiso 1 1 d . . . . .
C38 C 0.13507(18) 0.98976(9) -0.09850(9) 0.0429(4) Uani 1 1 d . . . . .
C39 C 0.09100(19) 0.92570(10) -0.13683(9) 0.0452(4) Uani 1 1 d . . . . .
H39 H 0.078(2) 0.9277(10) -0.1856(11) 0.053(5) Uiso 1 1 d . . . . .
C40 C 0.07687(18) 0.85730(9) -0.10393(8) 0.0413(4) Uani 1 1 d . . . . .
H40 H 0.0480(18) 0.8111(9) -0.1316(9) 0.043(4) Uiso 1 1 d . . . . .
O3 O 0.14634(15) 1.05546(7) -0.13561(7) 0.0567(3) Uani 1 1 d . . . . .
C41 C 0.2045(3) 1.12055(10) -0.09701(12) 0.0645(6) Uani 1 1 d . . . . .
H41A H 0.1354 1.1365 -0.0658 0.097 Uiso 1 1 calc R U . . .
H41B H 0.2179 1.1620 -0.1290 0.097 Uiso 1 1 calc R U . . .
H41C H 0.3000 1.1077 -0.0699 0.097 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C14 1.424(2) . ?
C1 C10 1.426(2) . ?
C1 C2 1.4369(19) . ?
C2 C7 1.419(2) . ?
C2 C3 1.420(2) . ?
C3 C4 1.421(2) . ?
C3 C16 1.435(2) . ?
C4 C5 1.413(2) . ?
C4 C21 1.510(2) . ?
C5 C6 1.393(2) . ?
C5 C17 1.546(2) . ?
C6 C7 1.396(2) . ?
C6 H6 0.96(2) . ?
C7 C8 1.432(2) . ?
C8 C9 1.356(2) . ?
C8 H8 1.002(17) . ?
C9 C10 1.439(2) . ?
C9 H9 0.939(17) . ?
C10 C11 1.413(2) . ?
C11 C12 1.392(2) . ?
C11 C28 1.495(2) . ?
C12 C13 1.398(2) . ?
C12 H12 0.974(18) . ?
C13 C14 1.4144(19) . ?
C13 C35 1.484(2) . ?
C14 C15 1.434(2) . ?
C15 C16 1.351(2) . ?
C15 H15 0.982(17) . ?
C16 H16 0.945(18) . ?
C17 C19 1.473(5) . ?
C17 C20X 1.490(10) . ?
C17 C18X 1.493(8) . ?
C17 C20 1.554(6) . ?
C17 C18 1.611(6) . ?
C17 C19X 1.676(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18X H18D 0.9800 . ?
C18X H18E 0.9800 . ?
C18X H18F 0.9800 . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C21 C22 1.390(2) . ?
C21 C26 1.396(2) . ?
C22 C23 1.390(2) . ?
C22 H22 1.03(2) . ?
C23 C24 1.382(2) . ?
C23 H23 0.99(2) . ?
C24 O1 1.368(2) . ?
C24 C25 1.382(3) . ?
C25 C26 1.385(3) . ?
C25 H25 0.93(2) . ?
C26 H26 1.04(2) . ?
O1 C27 1.440(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.383(2) . ?
C28 C29 1.394(2) . ?
C29 C30 1.387(2) . ?
C29 H29 0.936(18) . ?
C30 C31 1.388(2) . ?
C30 H30 0.972(19) . ?
C31 O2 1.3726(17) . ?
C31 C32 1.381(2) . ?
C32 C33 1.395(2) . ?
C32 H32 0.99(2) . ?
C33 H33 0.94(2) . ?
O2 C34 1.434(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.392(2) . ?
C35 C40 1.401(2) . ?
C36 C37 1.390(2) . ?
C36 H36 0.999(18) . ?
C37 C38 1.384(2) . ?
C37 H37 0.974(19) . ?
C38 O3 1.3784(19) . ?
C38 C39 1.383(2) . ?
C39 C40 1.382(2) . ?
C39 H39 0.94(2) . ?
C40 H40 0.992(17) . ?
O3 C41 1.433(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 C1 C10 121.05(13) . . ?
C14 C1 C2 119.47(13) . . ?
C10 C1 C2 119.48(13) . . ?
C7 C2 C3 118.86(13) . . ?
C7 C2 C1 120.15(13) . . ?
C3 C2 C1 120.98(13) . . ?
C2 C3 C4 120.53(14) . . ?
C2 C3 C16 117.54(13) . . ?
C4 C3 C16 121.93(14) . . ?
C5 C4 C3 120.27(14) . . ?
C5 C4 C21 124.79(13) . . ?
C3 C4 C21 114.94(14) . . ?
C6 C5 C4 117.78(14) . . ?
C6 C5 C17 118.39(15) . . ?
C4 C5 C17 123.81(15) . . ?
C5 C6 C7 123.67(16) . . ?
C5 C6 H6 120.9(12) . . ?
C7 C6 H6 115.4(12) . . ?
C6 C7 C2 118.87(14) . . ?
C6 C7 C8 122.18(14) . . ?
C2 C7 C8 118.95(13) . . ?
C9 C8 C7 121.17(14) . . ?
C9 C8 H8 120.0(10) . . ?
C7 C8 H8 118.8(10) . . ?
C8 C9 C10 121.63(14) . . ?
C8 C9 H9 117.3(10) . . ?
C10 C9 H9 121.1(10) . . ?
C11 C10 C1 118.82(13) . . ?
C11 C10 C9 122.57(13) . . ?
C1 C10 C9 118.58(13) . . ?
C12 C11 C10 119.08(13) . . ?
C12 C11 C28 117.36(13) . . ?
C10 C11 C28 123.48(13) . . ?
C11 C12 C13 123.29(14) . . ?
C11 C12 H12 119.0(10) . . ?
C13 C12 H12 117.7(10) . . ?
C12 C13 C14 118.65(13) . . ?
C12 C13 C35 118.60(12) . . ?
C14 C13 C35 122.73(13) . . ?
C13 C14 C1 119.08(13) . . ?
C13 C14 C15 122.84(13) . . ?
C1 C14 C15 118.07(13) . . ?
C16 C15 C14 122.05(14) . . ?
C16 C15 H15 119.0(9) . . ?
C14 C15 H15 118.9(9) . . ?
C15 C16 C3 121.84(14) . . ?
C15 C16 H16 117.4(10) . . ?
C3 C16 H16 120.8(10) . . ?
C20X C17 C18X 113.3(7) . . ?
C19 C17 C5 118.1(3) . . ?
C20X C17 C5 112.9(6) . . ?
C18X C17 C5 115.2(4) . . ?
C19 C17 C20 105.8(5) . . ?
C5 C17 C20 110.7(4) . . ?
C19 C17 C18 110.4(4) . . ?
C5 C17 C18 104.6(2) . . ?
C20 C17 C18 106.8(5) . . ?
C20X C17 C19X 109.4(8) . . ?
C18X C17 C19X 102.7(6) . . ?
C5 C17 C19X 101.9(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18X H18D 109.5 . . ?
C17 C18X H18E 109.5 . . ?
H18D C18X H18E 109.5 . . ?
C17 C18X H18F 109.5 . . ?
H18D C18X H18F 109.5 . . ?
H18E C18X H18F 109.5 . . ?
C17 C19X H19D 109.5 . . ?
C17 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C17 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C17 C20X H20D 109.5 . . ?
C17 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C17 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C22 C21 C26 117.76(15) . . ?
C22 C21 C4 120.28(15) . . ?
C26 C21 C4 121.74(15) . . ?
C21 C22 C23 121.53(16) . . ?
C21 C22 H22 120.2(11) . . ?
C23 C22 H22 118.2(11) . . ?
C24 C23 C22 119.61(16) . . ?
C24 C23 H23 121.1(11) . . ?
C22 C23 H23 119.2(11) . . ?
O1 C24 C23 123.98(16) . . ?
O1 C24 C25 116.19(16) . . ?
C23 C24 C25 119.83(16) . . ?
C24 C25 C26 120.26(17) . . ?
C24 C25 H25 120.4(14) . . ?
C26 C25 H25 119.3(14) . . ?
C25 C26 C21 120.97(17) . . ?
C25 C26 H26 117.1(11) . . ?
C21 C26 H26 121.6(11) . . ?
C24 O1 C27 117.38(15) . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 117.58(14) . . ?
C33 C28 C11 118.85(13) . . ?
C29 C28 C11 123.38(13) . . ?
C30 C29 C28 121.20(15) . . ?
C30 C29 H29 119.2(11) . . ?
C28 C29 H29 119.6(11) . . ?
C29 C30 C31 120.09(14) . . ?
C29 C30 H30 120.7(11) . . ?
C31 C30 H30 119.2(11) . . ?
O2 C31 C32 123.50(14) . . ?
O2 C31 C30 116.73(13) . . ?
C32 C31 C30 119.76(14) . . ?
C31 C32 C33 119.31(15) . . ?
C31 C32 H32 122.1(11) . . ?
C33 C32 H32 118.5(11) . . ?
C28 C33 C32 122.04(15) . . ?
C28 C33 H33 119.7(12) . . ?
C32 C33 H33 118.3(12) . . ?
C31 O2 C34 116.19(12) . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 117.40(14) . . ?
C36 C35 C13 121.90(13) . . ?
C40 C35 C13 120.56(13) . . ?
C37 C36 C35 121.84(15) . . ?
C37 C36 H36 119.0(10) . . ?
C35 C36 H36 119.1(10) . . ?
C38 C37 C36 119.29(15) . . ?
C38 C37 H37 121.9(11) . . ?
C36 C37 H37 118.8(11) . . ?
O3 C38 C39 116.13(15) . . ?
O3 C38 C37 123.74(15) . . ?
C39 C38 C37 120.13(15) . . ?
C40 C39 C38 120.08(15) . . ?
C40 C39 H39 119.7(11) . . ?
C38 C39 H39 120.0(11) . . ?
C39 C40 C35 121.26(15) . . ?
C39 C40 H40 120.0(10) . . ?
C35 C40 H40 118.7(10) . . ?
C38 O3 C41 116.56(14) . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C1 C2 C7 178.57(13) . . . . ?
C10 C1 C2 C7 -1.0(2) . . . . ?
C14 C1 C2 C3 -0.6(2) . . . . ?
C10 C1 C2 C3 179.92(13) . . . . ?
C7 C2 C3 C4 0.5(2) . . . . ?
C1 C2 C3 C4 179.63(14) . . . . ?
C7 C2 C3 C16 179.71(13) . . . . ?
C1 C2 C3 C16 -1.2(2) . . . . ?
C2 C3 C4 C5 1.0(2) . . . . ?
C16 C3 C4 C5 -178.22(15) . . . . ?
C2 C3 C4 C21 -179.11(14) . . . . ?
C16 C3 C4 C21 1.7(2) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C21 C4 C5 C6 178.59(16) . . . . ?
C3 C4 C5 C17 -179.54(19) . . . . ?
C21 C4 C5 C17 0.5(3) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C17 C5 C6 C7 178.76(19) . . . . ?
C5 C6 C7 C2 0.8(3) . . . . ?
C5 C6 C7 C8 -178.96(16) . . . . ?
C3 C2 C7 C6 -1.4(2) . . . . ?
C1 C2 C7 C6 179.49(14) . . . . ?
C3 C2 C7 C8 178.45(14) . . . . ?
C1 C2 C7 C8 -0.7(2) . . . . ?
C6 C7 C8 C9 -179.17(15) . . . . ?
C2 C7 C8 C9 1.0(2) . . . . ?
C7 C8 C9 C10 0.3(2) . . . . ?
C14 C1 C10 C11 0.9(2) . . . . ?
C2 C1 C10 C11 -179.60(13) . . . . ?
C14 C1 C10 C9 -177.24(13) . . . . ?
C2 C1 C10 C9 2.3(2) . . . . ?
C8 C9 C10 C11 179.94(14) . . . . ?
C8 C9 C10 C1 -2.0(2) . . . . ?
C1 C10 C11 C12 -1.1(2) . . . . ?
C9 C10 C11 C12 177.00(13) . . . . ?
C1 C10 C11 C28 -177.77(13) . . . . ?
C9 C10 C11 C28 0.3(2) . . . . ?
C10 C11 C12 C13 -0.2(2) . . . . ?
C28 C11 C12 C13 176.68(14) . . . . ?
C11 C12 C13 C14 1.7(2) . . . . ?
C11 C12 C13 C35 -177.04(14) . . . . ?
C12 C13 C14 C1 -1.8(2) . . . . ?
C35 C13 C14 C1 176.87(13) . . . . ?
C12 C13 C14 C15 176.84(14) . . . . ?
C35 C13 C14 C15 -4.5(2) . . . . ?
C10 C1 C14 C13 0.5(2) . . . . ?
C2 C1 C14 C13 -178.96(13) . . . . ?
C10 C1 C14 C15 -178.15(13) . . . . ?
C2 C1 C14 C15 2.3(2) . . . . ?
C13 C14 C15 C16 178.85(15) . . . . ?
C1 C14 C15 C16 -2.5(2) . . . . ?
C14 C15 C16 C3 0.8(2) . . . . ?
C2 C3 C16 C15 1.1(2) . . . . ?
C4 C3 C16 C15 -179.73(15) . . . . ?
C6 C5 C17 C19 139.0(5) . . . . ?
C4 C5 C17 C19 -43.0(6) . . . . ?
C6 C5 C17 C20X -2.5(8) . . . . ?
C4 C5 C17 C20X 175.6(8) . . . . ?
C6 C5 C17 C18X -134.8(8) . . . . ?
C4 C5 C17 C18X 43.2(8) . . . . ?
C6 C5 C17 C20 16.9(6) . . . . ?
C4 C5 C17 C20 -165.1(6) . . . . ?
C6 C5 C17 C18 -97.9(4) . . . . ?
C4 C5 C17 C18 80.2(4) . . . . ?
C6 C5 C17 C19X 114.8(5) . . . . ?
C4 C5 C17 C19X -67.1(5) . . . . ?
C5 C4 C21 C22 91.4(2) . . . . ?
C3 C4 C21 C22 -88.51(19) . . . . ?
C5 C4 C21 C26 -94.1(2) . . . . ?
C3 C4 C21 C26 85.96(19) . . . . ?
C26 C21 C22 C23 2.4(2) . . . . ?
C4 C21 C22 C23 177.06(15) . . . . ?
C21 C22 C23 C24 -2.4(3) . . . . ?
C22 C23 C24 O1 -178.58(16) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
O1 C24 C25 C26 179.89(16) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C21 -0.2(3) . . . . ?
C22 C21 C26 C25 -1.1(2) . . . . ?
C4 C21 C26 C25 -175.66(15) . . . . ?
C23 C24 O1 C27 2.6(3) . . . . ?
C25 C24 O1 C27 -177.1(2) . . . . ?
C12 C11 C28 C33 -56.7(2) . . . . ?
C10 C11 C28 C33 120.09(17) . . . . ?
C12 C11 C28 C29 118.14(17) . . . . ?
C10 C11 C28 C29 -65.1(2) . . . . ?
C33 C28 C29 C30 0.7(2) . . . . ?
C11 C28 C29 C30 -174.17(15) . . . . ?
C28 C29 C30 C31 -0.3(2) . . . . ?
C29 C30 C31 O2 178.42(15) . . . . ?
C29 C30 C31 C32 -0.7(3) . . . . ?
O2 C31 C32 C33 -177.71(16) . . . . ?
C30 C31 C32 C33 1.4(3) . . . . ?
C29 C28 C33 C32 0.0(3) . . . . ?
C11 C28 C33 C32 175.08(16) . . . . ?
C31 C32 C33 C28 -1.0(3) . . . . ?
C32 C31 O2 C34 -6.7(2) . . . . ?
C30 C31 O2 C34 174.12(15) . . . . ?
C12 C13 C35 C36 128.71(16) . . . . ?
C14 C13 C35 C36 -50.0(2) . . . . ?
C12 C13 C35 C40 -46.9(2) . . . . ?
C14 C13 C35 C40 134.42(16) . . . . ?
C40 C35 C36 C37 -0.8(2) . . . . ?
C13 C35 C36 C37 -176.52(14) . . . . ?
C35 C36 C37 C38 0.6(2) . . . . ?
C36 C37 C38 O3 179.60(15) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
O3 C38 C39 C40 179.94(15) . . . . ?
C37 C38 C39 C40 -0.4(3) . . . . ?
C38 C39 C40 C35 0.3(3) . . . . ?
C36 C35 C40 C39 0.3(2) . . . . ?
C13 C35 C40 C39 176.12(15) . . . . ?
C39 C38 O3 C41 -174.60(16) . . . . ?
C37 C38 O3 C41 5.7(2) . . . . ?

_refine_diff_density_max         0.277
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.038

_shelxl_version_number           2012-9

_iucr_refine_instruction_details 
; 
TITL ty25 in P2(1)/c 
CELL 0.71073   9.136  17.638  19.524  90.000  98.252  90.000 
ZERR    4.00   0.002   0.004   0.004   0.000   0.004   0.000 
LATT  1 
SYMM -X, 0.5+Y, 0.5-Z 
SFAC C H O 
UNIT 164 144 12 
TEMP -123 
SIZE 0.20 0.24 0.96 
  
ACTA 
CONF 
WPDB -1 
  
OMIT -5 2 3 
L.S. 6 
BOND $H 
FMAP 2 
PLAN 10 
  
RIGU C17 > C20X 
DFIX 1.54 0.02 C17 C18 C17 C19 C17 C20 
  
MPLA C1 > C16 
MPLA C21 > C26 
MPLA C1 > C16 
MPLA C28 > C33 
MPLA C1 > C16 
MPLA C35 > C40 
  
REM  EXTI    0.0002(6)  insig. 
WGHT    0.067400    0.576500 
FVAR       0.10856   0.63402 
C1    1    0.149110    0.679301    0.089499    11.00000    0.02798    0.03558 = 
         0.03381   -0.00218    0.00322    0.00225 
C2    1    0.252852    0.648152    0.144598    11.00000    0.02819    0.03799 = 
         0.03600    0.00083    0.00416    0.00349 
C3    1    0.391014    0.683959    0.166188    11.00000    0.02682    0.04148 = 
         0.03703    0.00146    0.00246    0.00318 
C4    1    0.492430    0.652924    0.220998    11.00000    0.02835    0.05053 = 
         0.04133    0.00618    0.00117    0.00437 
C5    1    0.457788    0.585298    0.253997    11.00000    0.03332    0.05629 = 
         0.05183    0.01714   -0.00064    0.00476 
C6    1    0.320932    0.551953    0.232024    11.00000    0.03631    0.04670 = 
         0.05016    0.01420    0.00376    0.00277 
H6    2    0.290634    0.507327    0.254078    11.00000    0.05978 
C7    1    0.217448    0.581244    0.179054    11.00000    0.03182    0.03982 = 
         0.03897    0.00274    0.00519    0.00350 
C8    1    0.076639    0.546112    0.158524    11.00000    0.03607    0.03566 = 
         0.04275    0.00088    0.00801   -0.00156 
H8    2    0.050788    0.499601    0.183750    11.00000    0.04311 
C9    1   -0.021416    0.575026    0.106362    11.00000    0.03111    0.03683 = 
         0.04075   -0.00209    0.00617   -0.00280 
H9    2   -0.112436    0.549869    0.095635    11.00000    0.03753 
C10   1    0.011487    0.641795    0.069101    11.00000    0.02797    0.03530 = 
         0.03490   -0.00235    0.00442    0.00141 
C11   1   -0.088973    0.672849    0.014545    11.00000    0.02804    0.03640 = 
         0.03590   -0.00549    0.00282    0.00078 
C12   1   -0.051700    0.739652   -0.016807    11.00000    0.03003    0.03924 = 
         0.03551   -0.00171   -0.00198    0.00169 
H12   2   -0.121627    0.761426   -0.053943    11.00000    0.04752 
C13   1    0.081096    0.778399    0.003078    11.00000    0.02973    0.03565 = 
         0.03444   -0.00125    0.00043    0.00007 
C14   1    0.184903    0.747468    0.056488    11.00000    0.02898    0.03540 = 
         0.03466   -0.00166    0.00152    0.00102 
C15   1    0.327100    0.780913    0.078202    11.00000    0.03112    0.03694 = 
         0.03881    0.00205    0.00027   -0.00306 
H15   2    0.355206    0.826449    0.054278    11.00000    0.03810 
C16   1    0.423907    0.751323    0.130108    11.00000    0.02726    0.04263 = 
         0.04042    0.00119    0.00020   -0.00203 
H16   2    0.515122    0.776702    0.141933    11.00000    0.04500 
SAME 0.02 C17 C20 < C18 
SAME 0.02 C17 C18X > C20X 
C17   1    0.560791    0.547830    0.314321    11.00000    0.04567    0.08673 = 
         0.09188    0.05124   -0.02259   -0.00848 
PART 1 
C18   1    0.533937    0.595442    0.381835    21.00000    0.07728    0.17191 = 
         0.06308    0.05427   -0.02847   -0.01205 
AFIX  33 
H18A  2    0.427732    0.597726    0.384517    21.00000   -1.50000 
H18B  2    0.572545    0.646967    0.378671    21.00000   -1.50000 
H18C  2    0.585198    0.570595    0.423384    21.00000   -1.50000 
AFIX   0 
C19   1    0.719929    0.543541    0.309377    21.00000    0.03266    0.13165 = 
         0.12765    0.08365   -0.01990   -0.00318 
AFIX  33 
H19A  2    0.771586    0.518182    0.350562    21.00000   -1.50000 
H19B  2    0.759548    0.594866    0.306298    21.00000   -1.50000 
H19C  2    0.734546    0.514720    0.267982    21.00000   -1.50000 
AFIX   0 
C20   1    0.511340    0.465090    0.325820    21.00000    0.04054    0.11434 = 
         0.19982    0.10638   -0.01772   -0.00989 
AFIX  33 
H20A  2    0.404217    0.463860    0.326199    21.00000   -1.50000 
H20B  2    0.562221    0.446375    0.370207    21.00000   -1.50000 
H20C  2    0.536385    0.432839    0.288309    21.00000   -1.50000 
AFIX   0 
PART 2 
C18X  1    0.631679    0.601100    0.368596   -21.00000    0.10794    0.12193 = 
         0.07581    0.03692   -0.04223   -0.00348 
AFIX  33 
H18D  2    0.695904    0.572577    0.404070   -21.00000   -1.50000 
H18E  2    0.554950    0.627209    0.389911   -21.00000   -1.50000 
H18F  2    0.690725    0.638487    0.347441   -21.00000   -1.50000 
AFIX   0 
C19X  1    0.703544    0.520103    0.275242   -21.00000    0.04385    0.09414 = 
         0.10692    0.04721   -0.03597    0.01279 
AFIX  33 
H19D  2    0.668280    0.485152    0.237435   -21.00000   -1.50000 
H19E  2    0.777060    0.494426    0.308857   -21.00000   -1.50000 
H19F  2    0.748781    0.564514    0.256579   -21.00000   -1.50000 
AFIX   0 
C20X  1    0.492988    0.480380    0.343284   -21.00000    0.04829    0.10417 = 
         0.07470    0.06139   -0.01362    0.00953 
AFIX  33 
H20D  2    0.464568    0.443360    0.306335   -21.00000   -1.50000 
H20E  2    0.405095    0.496069    0.363108   -21.00000   -1.50000 
H20F  2    0.564698    0.457340    0.379460   -21.00000   -1.50000 
AFIX   0 
PART 0 
C21   1    0.633904    0.697391    0.239304    11.00000    0.03152    0.04903 = 
         0.03744    0.00487   -0.00254    0.00514 
C22   1    0.754964    0.682811    0.205617    11.00000    0.03619    0.04418 = 
         0.04516   -0.00142    0.00214    0.00296 
H22   2    0.752076    0.638695    0.171100    11.00000    0.06108 
C23   1    0.884244    0.725117    0.219157    11.00000    0.03416    0.05261 = 
         0.04453   -0.00112    0.00489    0.00070 
H23   2    0.970523    0.710831    0.196635    11.00000    0.05908 
C24   1    0.891556    0.784930    0.265226    11.00000    0.03895    0.05774 = 
         0.04023   -0.00147   -0.00337   -0.00581 
C25   1    0.771367    0.801434    0.298305    11.00000    0.04908    0.06137 = 
         0.04093   -0.01151   -0.00316    0.00276 
H25   2    0.774084    0.842665    0.328157    11.00000    0.07008 
C26   1    0.643940    0.758103    0.285615    11.00000    0.03609    0.06890 = 
         0.03839   -0.00339   -0.00046    0.00762 
H26   2    0.553478    0.776308    0.307636    11.00000    0.06612 
O1    3    1.012502    0.830832    0.280856    11.00000    0.05100    0.08109 = 
         0.06442   -0.02018    0.00424   -0.01980 
C27   1    1.136725    0.817225    0.244690    11.00000    0.05977    0.12773 = 
         0.09347   -0.03804    0.02838   -0.04546 
AFIX 137 
H27A  2    1.177228    0.766687    0.256533    11.00000   -1.50000 
H27B  2    1.213097    0.855533    0.258242    11.00000   -1.50000 
H27C  2    1.104377    0.820195    0.194685    11.00000   -1.50000 
AFIX   0 
C28   1   -0.238324    0.640022   -0.009510    11.00000    0.02959    0.03896 = 
         0.03500   -0.00363    0.00170   -0.00193 
C29   1   -0.259802    0.568749   -0.040162    11.00000    0.03540    0.04037 = 
         0.04371   -0.00588    0.00479    0.00227 
H29   2   -0.178547    0.536772   -0.041762    11.00000    0.04612 
C30   1   -0.400019    0.543538   -0.067228    11.00000    0.04415    0.03847 = 
         0.04285   -0.01015    0.00409   -0.00558 
H30   2   -0.414206    0.493676   -0.088324    11.00000    0.05075 
C31   1   -0.522340    0.589283   -0.063817    11.00000    0.03387    0.04170 = 
         0.03744   -0.00446   -0.00079   -0.00683 
C32   1   -0.504116    0.659637   -0.032664    11.00000    0.03034    0.04689 = 
         0.06434   -0.01705   -0.00011    0.00197 
H32   2   -0.587762    0.694433   -0.030667    11.00000    0.05966 
C33   1   -0.362101    0.684334   -0.006376    11.00000    0.03222    0.04163 = 
         0.06005   -0.01826   -0.00045   -0.00122 
H33   2   -0.351646    0.732135    0.015126    11.00000    0.05854 
O2    3   -0.656952    0.561246   -0.093230    11.00000    0.03415    0.04763 = 
         0.05333   -0.00993   -0.00605   -0.00750 
C34   1   -0.783886    0.605573   -0.083515    11.00000    0.03224    0.05154 = 
         0.07891   -0.00214   -0.01091   -0.00293 
AFIX 137 
H34A  2   -0.792761    0.607649   -0.034120    11.00000   -1.50000 
H34B  2   -0.872947    0.582301   -0.108899    11.00000   -1.50000 
H34C  2   -0.772720    0.657071   -0.100885    11.00000   -1.50000 
AFIX   0 
C35   1    0.105891    0.851139   -0.031728    11.00000    0.02722    0.03842 = 
         0.03713    0.00168   -0.00161    0.00019 
C36   1    0.148776    0.916659    0.005537    11.00000    0.03860    0.04145 = 
         0.03692    0.00014   -0.00207   -0.00006 
H36   2    0.163739    0.914653    0.057212    11.00000    0.04595 
C37   1    0.164335    0.985664   -0.027037    11.00000    0.04055    0.03815 = 
         0.04995   -0.00147    0.00177   -0.00105 
H37   2    0.191280    1.030290    0.001360    11.00000    0.05594 
C38   1    0.135069    0.989756   -0.098505    11.00000    0.03639    0.04190 = 
         0.04929    0.00963    0.00275    0.00146 
C39   1    0.090995    0.925703   -0.136835    11.00000    0.04129    0.05541 = 
         0.03714    0.00715   -0.00039   -0.00396 
H39   2    0.077770    0.927723   -0.185559    11.00000    0.05266 
C40   1    0.076870    0.857298   -0.103925    11.00000    0.03765    0.04592 = 
         0.03833   -0.00103   -0.00098   -0.00670 
H40   2    0.047991    0.811094   -0.131560    11.00000    0.04277 
O3    3    0.146338    1.055460   -0.135611    11.00000    0.06070    0.04702 = 
         0.06111    0.01672    0.00426   -0.00218 
C41   1    0.204501    1.120546   -0.097010    11.00000    0.08060    0.03636 = 
         0.07988    0.00884    0.02323   -0.00149 
AFIX 137 
H41A  2    0.135374    1.136453   -0.065761    11.00000   -1.50000 
H41B  2    0.217884    1.161983   -0.128971    11.00000   -1.50000 
H41C  2    0.300023    1.107715   -0.069898    11.00000   -1.50000 
AFIX   0 
HKLF 4 
  
REM  ty25 in P2(1)/c 
REM R1 =  0.0483 for    5181 Fo > 4sig(Fo)  and  0.0773 for all    7734 data 
REM    500 parameters refined using     53 restraints 
  
END 
  
WGHT      0.0674      0.5770 
  
REM Highest difference peak  0.277,  deepest hole -0.185,  1-sigma level  0.038 
Q1    1   1.1477  0.8955  0.2224  11.00000  0.05    0.28 
Q2    1   0.2361  0.6154  0.1645  11.00000  0.05    0.22 
Q3    1   0.2596  0.7584  0.0629  11.00000  0.05    0.21 
Q4    1   0.1170  0.7745  0.0448  11.00000  0.05    0.21 
Q5    1   1.2411  0.7582  0.3065  11.00000  0.05    0.21 
Q6    1   0.0916  0.8166 -0.0111  11.00000  0.05    0.20 
Q7    1  -0.6349  0.5247 -0.1296  11.00000  0.05    0.20 
Q8    1  -0.6226  0.4870 -0.1387  11.00000  0.05    0.20 
Q9    1   0.1641  0.7168  0.0771  11.00000  0.05    0.20 
Q10   1   0.1994  0.6596  0.1028  11.00000  0.05    0.19 
;
####################################################################### 
# 
# 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_l
_database_code_depnum_ccdc_archive 'CCDC 965759'
_audit_update_record             
;
2013-10-10 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H36 N0 O3'
_chemical_formula_weight         576.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.299(6)
_cell_length_b                   12.845(7)
_cell_length_c                   13.482(12)
_cell_angle_alpha                111.174(9)
_cell_angle_beta                 103.142(10)
_cell_angle_gamma                102.291(7)
_cell_volume                     1531.8(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9810
_exptl_absorpt_correction_T_max  0.9847
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10150
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         24.99
_reflns_number_total             5187
_reflns_number_gt                3075
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1656P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5187
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0911
_refine_ls_wR_factor_ref         0.2649
_refine_ls_wR_factor_gt          0.2372
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C37 C 0.7703(4) 0.2805(3) 0.3484(3) 0.0493(9) Uani 1 1 d . . .
H37 H 0.8531 0.2645 0.3434 0.059 Uiso 1 1 calc R . .
C35 C 0.6765(4) 0.2126(3) 0.3792(3) 0.0427(8) Uani 1 1 d . . .
C36 C 0.5554(4) 0.2401(3) 0.3854(3) 0.0484(9) Uani 1 1 d . . .
H36 H 0.4914 0.1962 0.4058 0.058 Uiso 1 1 calc R . .
C38 C 0.7422(4) 0.3699(3) 0.3255(3) 0.0529(9) Uani 1 1 d . . .
H38 H 0.8060 0.4140 0.3051 0.064 Uiso 1 1 calc R . .
C39 C 0.5255(4) 0.3304(3) 0.3625(3) 0.0523(9) Uani 1 1 d . . .
H39 H 0.4429 0.3467 0.3673 0.063 Uiso 1 1 calc R . .
O3 O 0.6024(3) 0.4866(2) 0.3065(2) 0.0675(8) Uani 1 1 d . . .
C41 C 0.6199(4) 0.3960(3) 0.3323(3) 0.0490(9) Uani 1 1 d . . .
C42 C 0.4816(5) 0.5198(4) 0.3163(4) 0.0887(15) Uani 1 1 d . . .
H42A H 0.4821 0.5842 0.2959 0.133 Uiso 1 1 calc R . .
H42B H 0.4826 0.5439 0.3927 0.133 Uiso 1 1 calc R . .
H42C H 0.3982 0.4539 0.2668 0.133 Uiso 1 1 calc R . .
C10 C 0.7393(4) 0.0225(3) 0.3294(3) 0.0414(8) Uani 1 1 d . . .
C12 C 0.7991(3) -0.0470(3) 0.4777(3) 0.0386(8) Uani 1 1 d . . .
C7 C 0.7582(3) 0.0419(3) 0.5499(3) 0.0395(8) Uani 1 1 d . . .
C11 C 0.7892(3) -0.0551(3) 0.3681(3) 0.0396(8) Uani 1 1 d . . .
C13 C 0.8234(4) -0.1459(3) 0.2932(3) 0.0448(8) Uani 1 1 d . . .
C8 C 0.7192(4) 0.1247(3) 0.5119(3) 0.0424(8) Uani 1 1 d . . .
H8 H 0.6985 0.1862 0.5610 0.051 Uiso 1 1 calc R . .
C3 C 0.8438(3) -0.1296(3) 0.5118(3) 0.0410(8) Uani 1 1 d . . .
C6 C 0.7667(4) 0.0491(3) 0.6580(3) 0.0416(8) Uani 1 1 d . . .
C9 C 0.7107(4) 0.1185(3) 0.4082(3) 0.0431(8) Uani 1 1 d . . .
C4 C 0.8437(4) -0.1246(3) 0.6172(3) 0.0425(8) Uani 1 1 d . . .
C5 C 0.8071(4) -0.0344(3) 0.6872(3) 0.0444(8) Uani 1 1 d . . .
H5 H 0.8100 -0.0301 0.7580 0.053 Uiso 1 1 calc R . .
C1 C 0.8799(4) -0.2203(3) 0.3332(3) 0.0481(9) Uani 1 1 d . . .
H1 H 0.9098 -0.2762 0.2862 0.058 Uiso 1 1 calc R . .
C17 C 0.7280(4) 0.1413(3) 0.7385(3) 0.0434(8) Uani 1 1 d . . .
O1 O 0.9558(3) -0.4522(2) 0.7834(2) 0.0692(8) Uani 1 1 d . . .
C14 C 0.7962(4) -0.1626(3) 0.1811(3) 0.0497(9) Uani 1 1 d . . .
H14 H 0.8191 -0.2226 0.1322 0.060 Uiso 1 1 calc R . .
C24 C 0.8758(4) -0.2133(3) 0.6556(3) 0.0431(8) Uani 1 1 d . . .
O2 O 0.6212(4) 0.4053(2) 0.9570(2) 0.0818(10) Uani 1 1 d . . .
C27 C 0.9249(4) -0.3788(3) 0.7353(3) 0.0507(9) Uani 1 1 d . . .
C2 C 0.8914(4) -0.2120(3) 0.4371(3) 0.0483(9) Uani 1 1 d . . .
H2 H 0.9311 -0.2610 0.4612 0.058 Uiso 1 1 calc R . .
C25 C 0.9604(4) -0.1792(3) 0.7661(3) 0.0468(9) Uani 1 1 d . . .
H25 H 1.0010 -0.0992 0.8145 0.056 Uiso 1 1 calc R . .
C16 C 0.7120(4) -0.0003(3) 0.2163(3) 0.0459(9) Uani 1 1 d . . .
H16 H 0.6756 0.0491 0.1906 0.055 Uiso 1 1 calc R . .
C15 C 0.7370(4) -0.0936(3) 0.1408(3) 0.0502(9) Uani 1 1 d . . .
C26 C 0.9852(4) -0.2596(3) 0.8049(3) 0.0529(9) Uani 1 1 d . . .
H26 H 1.0431 -0.2342 0.8788 0.064 Uiso 1 1 calc R . .
C18 C 0.5982(4) 0.1575(3) 0.7117(3) 0.0474(9) Uani 1 1 d . . .
H18 H 0.5309 0.1079 0.6412 0.057 Uiso 1 1 calc R . .
C28 C 0.8424(4) -0.4156(3) 0.6265(3) 0.0549(10) Uani 1 1 d . . .
H28 H 0.8028 -0.4958 0.5785 0.066 Uiso 1 1 calc R . .
C29 C 0.8182(4) -0.3337(3) 0.5883(3) 0.0498(9) Uani 1 1 d . . .
H29 H 0.7608 -0.3601 0.5141 0.060 Uiso 1 1 calc R . .
C22 C 0.8245(4) 0.2152(3) 0.8463(3) 0.0534(10) Uani 1 1 d . . .
H22 H 0.9118 0.2051 0.8676 0.064 Uiso 1 1 calc R . .
C31 C 0.6870(4) -0.1253(3) 0.0142(3) 0.0572(10) Uani 1 1 d . . .
C19 C 0.5665(4) 0.2449(3) 0.7864(3) 0.0545(10) Uani 1 1 d . . .
H19 H 0.4782 0.2535 0.7663 0.065 Uiso 1 1 calc R . .
C21 C 0.7919(5) 0.3033(3) 0.9219(3) 0.0625(11) Uani 1 1 d . . .
H21 H 0.8569 0.3512 0.9939 0.075 Uiso 1 1 calc R . .
C20 C 0.6644(5) 0.3204(3) 0.8915(3) 0.0567(10) Uani 1 1 d . . .
C30 C 0.8888(5) -0.5748(3) 0.7177(4) 0.0821(14) Uani 1 1 d . . .
H30A H 0.9194 -0.6163 0.7602 0.123 Uiso 1 1 calc R . .
H30B H 0.9131 -0.5989 0.6501 0.123 Uiso 1 1 calc R . .
H30C H 0.7885 -0.5924 0.6982 0.123 Uiso 1 1 calc R . .
C32 C 0.5278(5) -0.1673(5) -0.0285(4) 0.1045(18) Uani 1 1 d . . .
H32A H 0.4930 -0.2355 -0.0162 0.157 Uiso 1 1 calc R . .
H32B H 0.4945 -0.1875 -0.1077 0.157 Uiso 1 1 calc R . .
H32C H 0.4948 -0.1057 0.0113 0.157 Uiso 1 1 calc R . .
C34 C 0.7373(8) -0.2212(7) -0.0515(4) 0.157(3) Uani 1 1 d . . .
H34A H 0.8385 -0.1953 -0.0247 0.236 Uiso 1 1 calc R . .
H34B H 0.7037 -0.2386 -0.1301 0.236 Uiso 1 1 calc R . .
H34C H 0.7018 -0.2909 -0.0415 0.236 Uiso 1 1 calc R . .
C33 C 0.7354(6) -0.0199(4) -0.0089(4) 0.109(2) Uani 1 1 d . . .
H33A H 0.8366 0.0091 0.0170 0.164 Uiso 1 1 calc R . .
H33B H 0.7008 0.0409 0.0301 0.164 Uiso 1 1 calc R . .
H33C H 0.6998 -0.0426 -0.0885 0.164 Uiso 1 1 calc R . .
C40 C 0.7135(7) 0.4833(5) 1.0645(4) 0.120(2) Uani 1 1 d . . .
H40A H 0.6702 0.5380 1.1013 0.180 Uiso 1 1 calc R . .
H40B H 0.7984 0.5257 1.0591 0.180 Uiso 1 1 calc R . .
H40C H 0.7357 0.4400 1.1074 0.180 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C37 C38 1.362(4) . ?
C37 C35 1.398(5) . ?
C37 H37 0.9300 . ?
C35 C36 1.380(4) . ?
C35 C9 1.481(4) . ?
C36 C39 1.379(4) . ?
C36 H36 0.9300 . ?
C38 C41 1.384(5) . ?
C38 H38 0.9300 . ?
C39 C41 1.379(5) . ?
C39 H39 0.9300 . ?
O3 C41 1.364(4) . ?
O3 C42 1.417(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C10 C16 1.392(4) . ?
C10 C11 1.415(4) . ?
C10 C9 1.446(4) . ?
C12 C3 1.419(4) . ?
C12 C7 1.420(4) . ?
C12 C11 1.421(4) . ?
C7 C6 1.408(4) . ?
C7 C8 1.427(4) . ?
C11 C13 1.411(4) . ?
C13 C14 1.399(5) . ?
C13 C1 1.417(4) . ?
C8 C9 1.352(4) . ?
C8 H8 0.9300 . ?
C3 C4 1.399(4) . ?
C3 C2 1.432(4) . ?
C6 C5 1.377(4) . ?
C6 C17 1.486(4) . ?
C4 C5 1.391(4) . ?
C4 C24 1.478(4) . ?
C5 H5 0.9300 . ?
C1 C2 1.343(5) . ?
C1 H1 0.9300 . ?
C17 C18 1.384(5) . ?
C17 C22 1.395(5) . ?
O1 C27 1.374(4) . ?
O1 C30 1.411(5) . ?
C14 C15 1.371(4) . ?
C14 H14 0.9300 . ?
C24 C29 1.385(5) . ?
C24 C25 1.395(5) . ?
O2 C20 1.363(4) . ?
O2 C40 1.388(6) . ?
C27 C28 1.363(5) . ?
C27 C26 1.379(5) . ?
C2 H2 0.9300 . ?
C25 C26 1.360(4) . ?
C25 H25 0.9300 . ?
C16 C15 1.382(4) . ?
C16 H16 0.9300 . ?
C15 C31 1.533(5) . ?
C26 H26 0.9300 . ?
C18 C19 1.367(4) . ?
C18 H18 0.9300 . ?
C28 C29 1.371(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C22 C21 1.385(5) . ?
C22 H22 0.9300 . ?
C31 C34 1.504(6) . ?
C31 C33 1.505(6) . ?
C31 C32 1.510(6) . ?
C19 C20 1.381(5) . ?
C19 H19 0.9300 . ?
C21 C20 1.373(5) . ?
C21 H21 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C38 C37 C35 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
C35 C37 H37 119.5 . . ?
C36 C35 C37 117.2(3) . . ?
C36 C35 C9 122.2(3) . . ?
C37 C35 C9 120.5(3) . . ?
C39 C36 C35 122.5(3) . . ?
C39 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C37 C38 C41 120.9(3) . . ?
C37 C38 H38 119.6 . . ?
C41 C38 H38 119.6 . . ?
C41 C39 C36 119.1(3) . . ?
C41 C39 H39 120.4 . . ?
C36 C39 H39 120.4 . . ?
C41 O3 C42 117.9(3) . . ?
O3 C41 C39 124.9(3) . . ?
O3 C41 C38 115.7(3) . . ?
C39 C41 C38 119.4(3) . . ?
O3 C42 H42A 109.5 . . ?
O3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C16 C10 C11 119.2(3) . . ?
C16 C10 C9 122.6(3) . . ?
C11 C10 C9 118.1(3) . . ?
C3 C12 C7 121.1(3) . . ?
C3 C12 C11 120.1(3) . . ?
C7 C12 C11 118.8(3) . . ?
C6 C7 C12 118.7(3) . . ?
C6 C7 C8 123.0(3) . . ?
C12 C7 C8 118.1(3) . . ?
C13 C11 C10 118.4(3) . . ?
C13 C11 C12 119.8(3) . . ?
C10 C11 C12 121.7(3) . . ?
C14 C13 C11 119.3(3) . . ?
C14 C13 C1 122.0(3) . . ?
C11 C13 C1 118.6(3) . . ?
C9 C8 C7 123.5(3) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C4 C3 C12 119.0(3) . . ?
C4 C3 C2 123.2(3) . . ?
C12 C3 C2 117.8(3) . . ?
C5 C6 C7 118.6(3) . . ?
C5 C6 C17 119.9(3) . . ?
C7 C6 C17 121.5(3) . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 C35 119.2(3) . . ?
C10 C9 C35 121.4(3) . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 C24 118.6(3) . . ?
C3 C4 C24 122.9(3) . . ?
C6 C5 C4 124.0(3) . . ?
C6 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C2 C1 C13 121.6(3) . . ?
C2 C1 H1 119.2 . . ?
C13 C1 H1 119.2 . . ?
C18 C17 C22 117.6(3) . . ?
C18 C17 C6 122.7(3) . . ?
C22 C17 C6 119.7(3) . . ?
C27 O1 C30 117.4(3) . . ?
C15 C14 C13 122.3(3) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C29 C24 C25 116.0(3) . . ?
C29 C24 C4 123.1(3) . . ?
C25 C24 C4 120.9(3) . . ?
C20 O2 C40 118.0(4) . . ?
C28 C27 O1 124.9(3) . . ?
C28 C27 C26 119.7(3) . . ?
O1 C27 C26 115.5(3) . . ?
C1 C2 C3 121.5(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C26 C25 C24 121.9(3) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C15 C16 C10 122.5(3) . . ?
C15 C16 H16 118.8 . . ?
C10 C16 H16 118.8 . . ?
C14 C15 C16 118.0(3) . . ?
C14 C15 C31 121.3(3) . . ?
C16 C15 C31 120.5(3) . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C27 C28 C29 119.5(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C24 122.7(3) . . ?
C28 C29 H29 118.7 . . ?
C24 C29 H29 118.7 . . ?
C21 C22 C17 120.7(4) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C34 C31 C33 108.6(4) . . ?
C34 C31 C32 108.9(4) . . ?
C33 C31 C32 107.1(4) . . ?
C34 C31 C15 112.0(3) . . ?
C33 C31 C15 111.9(3) . . ?
C32 C31 C15 108.2(3) . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
O2 C20 C21 126.1(4) . . ?
O2 C20 C19 114.9(4) . . ?
C21 C20 C19 119.1(3) . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C38 C37 C35 C36 0.0(5) . . . . ?
C38 C37 C35 C9 -177.6(3) . . . . ?
C37 C35 C36 C39 0.0(5) . . . . ?
C9 C35 C36 C39 177.6(3) . . . . ?
C35 C37 C38 C41 0.0(5) . . . . ?
C35 C36 C39 C41 -0.1(5) . . . . ?
C42 O3 C41 C39 3.0(5) . . . . ?
C42 O3 C41 C38 -177.7(3) . . . . ?
C36 C39 C41 O3 179.4(3) . . . . ?
C36 C39 C41 C38 0.1(5) . . . . ?
C37 C38 C41 O3 -179.4(3) . . . . ?
C37 C38 C41 C39 -0.1(5) . . . . ?
C3 C12 C7 C6 1.9(5) . . . . ?
C11 C12 C7 C6 179.4(3) . . . . ?
C3 C12 C7 C8 177.8(3) . . . . ?
C11 C12 C7 C8 -4.7(5) . . . . ?
C16 C10 C11 C13 6.6(5) . . . . ?
C9 C10 C11 C13 -177.2(3) . . . . ?
C16 C10 C11 C12 -170.5(3) . . . . ?
C9 C10 C11 C12 5.7(5) . . . . ?
C3 C12 C11 C13 0.3(5) . . . . ?
C7 C12 C11 C13 -177.3(3) . . . . ?
C3 C12 C11 C10 177.3(3) . . . . ?
C7 C12 C11 C10 -0.2(5) . . . . ?
C10 C11 C13 C14 -5.3(5) . . . . ?
C12 C11 C13 C14 171.8(3) . . . . ?
C10 C11 C13 C1 177.0(3) . . . . ?
C12 C11 C13 C1 -5.9(5) . . . . ?
C6 C7 C8 C9 180.0(3) . . . . ?
C12 C7 C8 C9 4.3(5) . . . . ?
C7 C12 C3 C4 1.7(5) . . . . ?
C11 C12 C3 C4 -175.8(3) . . . . ?
C7 C12 C3 C2 -176.4(3) . . . . ?
C11 C12 C3 C2 6.2(5) . . . . ?
C12 C7 C6 C5 -3.5(5) . . . . ?
C8 C7 C6 C5 -179.2(3) . . . . ?
C12 C7 C6 C17 178.9(3) . . . . ?
C8 C7 C6 C17 3.2(5) . . . . ?
C7 C8 C9 C10 1.3(5) . . . . ?
C7 C8 C9 C35 -176.8(3) . . . . ?
C16 C10 C9 C8 169.9(3) . . . . ?
C11 C10 C9 C8 -6.2(5) . . . . ?
C16 C10 C9 C35 -12.1(5) . . . . ?
C11 C10 C9 C35 171.8(3) . . . . ?
C36 C35 C9 C8 -57.1(5) . . . . ?
C37 C35 C9 C8 120.4(4) . . . . ?
C36 C35 C9 C10 124.9(4) . . . . ?
C37 C35 C9 C10 -57.7(5) . . . . ?
C12 C3 C4 C5 -3.5(5) . . . . ?
C2 C3 C4 C5 174.4(3) . . . . ?
C12 C3 C4 C24 174.2(3) . . . . ?
C2 C3 C4 C24 -7.9(5) . . . . ?
C7 C6 C5 C4 1.7(5) . . . . ?
C17 C6 C5 C4 179.3(3) . . . . ?
C3 C4 C5 C6 1.9(5) . . . . ?
C24 C4 C5 C6 -175.9(3) . . . . ?
C14 C13 C1 C2 -172.6(3) . . . . ?
C11 C13 C1 C2 5.1(5) . . . . ?
C5 C6 C17 C18 -122.5(4) . . . . ?
C7 C6 C17 C18 55.0(5) . . . . ?
C5 C6 C17 C22 57.1(4) . . . . ?
C7 C6 C17 C22 -125.4(4) . . . . ?
C11 C13 C14 C15 0.0(5) . . . . ?
C1 C13 C14 C15 177.7(3) . . . . ?
C5 C4 C24 C29 131.7(4) . . . . ?
C3 C4 C24 C29 -46.0(5) . . . . ?
C5 C4 C24 C25 -44.2(5) . . . . ?
C3 C4 C24 C25 138.1(3) . . . . ?
C30 O1 C27 C28 -4.9(5) . . . . ?
C30 O1 C27 C26 175.9(4) . . . . ?
C13 C1 C2 C3 1.6(6) . . . . ?
C4 C3 C2 C1 174.8(3) . . . . ?
C12 C3 C2 C1 -7.2(5) . . . . ?
C29 C24 C25 C26 0.3(5) . . . . ?
C4 C24 C25 C26 176.5(3) . . . . ?
C11 C10 C16 C15 -2.6(5) . . . . ?
C9 C10 C16 C15 -178.7(3) . . . . ?
C13 C14 C15 C16 4.0(5) . . . . ?
C13 C14 C15 C31 -170.3(3) . . . . ?
C10 C16 C15 C14 -2.7(5) . . . . ?
C10 C16 C15 C31 171.7(3) . . . . ?
C24 C25 C26 C27 -0.8(5) . . . . ?
C28 C27 C26 C25 1.3(5) . . . . ?
O1 C27 C26 C25 -179.4(3) . . . . ?
C22 C17 C18 C19 1.9(5) . . . . ?
C6 C17 C18 C19 -178.4(3) . . . . ?
O1 C27 C28 C29 179.5(3) . . . . ?
C26 C27 C28 C29 -1.3(5) . . . . ?
C27 C28 C29 C24 0.8(5) . . . . ?
C25 C24 C29 C28 -0.3(5) . . . . ?
C4 C24 C29 C28 -176.4(3) . . . . ?
C18 C17 C22 C21 -1.7(5) . . . . ?
C6 C17 C22 C21 178.6(3) . . . . ?
C14 C15 C31 C34 -11.6(6) . . . . ?
C16 C15 C31 C34 174.3(5) . . . . ?
C14 C15 C31 C33 -133.7(4) . . . . ?
C16 C15 C31 C33 52.1(5) . . . . ?
C14 C15 C31 C32 108.5(4) . . . . ?
C16 C15 C31 C32 -65.7(5) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C17 C22 C21 C20 -0.8(5) . . . . ?
C40 O2 C20 C21 0.4(6) . . . . ?
C40 O2 C20 C19 179.0(4) . . . . ?
C22 C21 C20 O2 -178.4(3) . . . . ?
C22 C21 C20 C19 3.1(5) . . . . ?
C18 C19 C20 O2 178.5(3) . . . . ?
C18 C19 C20 C21 -2.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_ty34
_database_code_depnum_ccdc_archive 'CCDC 965760'

_audit_update_record             
;
2013-10-10 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H42 O4'
_chemical_formula_sum            'C48 H42 O4'
_chemical_formula_weight         682.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0132 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.5703(6)
_cell_length_b                   8.8286(3)
_cell_length_c                   24.0368(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.190(2)
_cell_angle_gamma                90
_cell_volume                     3657.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9865
_cell_measurement_theta_min      5.63
_cell_measurement_theta_max      79.99

_exptl_crystal_description       Plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_process_details   'SADABS v2012/1, Sheldrick, G.M., (2012)'

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'ALS station 11.3.1'
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            73709
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.883
_diffrn_reflns_theta_max         40.212
_diffrn_reflns_theta_full        27.706
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17387
_reflns_number_gt                13376
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'SAINT V8.32b'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXT 2013/5 beta(Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²+0.3455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17387
_refine_ls_number_parameters     637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1317
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.93790(4) 0.83531(8) 0.44396(3) 0.01404(11) Uani 1 1 d . . . . .
C2 C 0.86171(4) 0.82313(8) 0.45640(3) 0.01381(11) Uani 1 1 d . . . . .
C3 C 0.85106(4) 0.77417(8) 0.51070(3) 0.01474(11) Uani 1 1 d . . . . .
C4 C 0.77587(4) 0.75455(8) 0.52276(3) 0.01525(11) Uani 1 1 d . . . . .
C5 C 0.70971(4) 0.79050(8) 0.48115(3) 0.01524(11) Uani 1 1 d . . . . .
C6 C 0.72188(4) 0.83731(8) 0.42807(3) 0.01531(11) Uani 1 1 d . . . . .
H6 H 0.6755(7) 0.8583(14) 0.3977(5) 0.020(3) Uiso 1 1 d . . . . .
C7 C 0.79518(4) 0.85369(8) 0.41428(3) 0.01422(11) Uani 1 1 d . . . . .
C8 C 0.80514(4) 0.89534(8) 0.35796(3) 0.01499(11) Uani 1 1 d . . . . .
C9 C 0.87823(4) 0.91278(8) 0.34743(3) 0.01590(12) Uani 1 1 d . . . . .
H9 H 0.8842(7) 0.9405(15) 0.3081(5) 0.026(3) Uiso 1 1 d . . . . .
C10 C 0.94661(4) 0.88719(8) 0.38957(3) 0.01442(11) Uani 1 1 d . . . . .
C11 C 1.02200(4) 0.90078(8) 0.37768(3) 0.01483(11) Uani 1 1 d . . . . .
C12 C 1.08511(4) 0.85131(8) 0.41771(3) 0.01559(11) Uani 1 1 d . . . . .
H12 H 1.1384(7) 0.8566(14) 0.4082(5) 0.022(3) Uiso 1 1 d . . . . .
C13 C 1.07809(4) 0.79495(8) 0.47073(3) 0.01488(11) Uani 1 1 d . . . . .
C14 C 1.00396(4) 0.79337(8) 0.48534(3) 0.01469(11) Uani 1 1 d . . . . .
C15 C 0.99170(4) 0.75504(9) 0.54090(3) 0.01659(12) Uani 1 1 d . . . . .
H15 H 1.0391(8) 0.7369(15) 0.5715(5) 0.028(3) Uiso 1 1 d . . . . .
C16 C 0.91953(4) 0.74564(9) 0.55280(3) 0.01655(12) Uani 1 1 d . . . . .
H16 H 0.9137(7) 0.7235(15) 0.5925(5) 0.025(3) Uiso 1 1 d . . . . .
C17 C 0.62550(4) 0.77969(9) 0.49076(3) 0.01818(12) Uani 1 1 d . . . . .
C18 C 0.61529(6) 0.86933(14) 0.54352(4) 0.0310(2) Uani 1 1 d . . . . .
H18A H 0.5594(9) 0.8746(17) 0.5460(6) 0.039(4) Uiso 1 1 d . . . . .
H18B H 0.6448(8) 0.8249(17) 0.5794(6) 0.038(4) Uiso 1 1 d . . . . .
H18C H 0.6329(8) 0.9776(17) 0.5415(6) 0.035(4) Uiso 1 1 d . . . . .
C19 C 0.60281(5) 0.61350(11) 0.49689(4) 0.02555(16) Uani 1 1 d . . . . .
H19A H 0.5475(8) 0.6088(15) 0.5024(6) 0.030(3) Uiso 1 1 d . . . . .
H19B H 0.6378(9) 0.5658(18) 0.5273(6) 0.040(4) Uiso 1 1 d . . . . .
H19C H 0.6068(8) 0.5547(17) 0.4637(6) 0.037(4) Uiso 1 1 d . . . . .
C20 C 0.56669(5) 0.84527(11) 0.44081(4) 0.02291(15) Uani 1 1 d . . . . .
H20A H 0.5649(8) 0.7853(16) 0.4037(6) 0.029(3) Uiso 1 1 d . . . . .
H20B H 0.5113(8) 0.8417(16) 0.4496(6) 0.033(3) Uiso 1 1 d . . . . .
H20C H 0.5791(8) 0.9520(17) 0.4344(6) 0.038(4) Uiso 1 1 d . . . . .
C21 C 0.77426(4) 0.68467(9) 0.57933(3) 0.01617(12) Uani 1 1 d . . . . .
C22 C 0.78290(5) 0.76984(9) 0.62892(3) 0.01904(13) Uani 1 1 d . . . . .
H22 H 0.7849(7) 0.8792(15) 0.6280(5) 0.025(3) Uiso 1 1 d . . . . .
C23 C 0.79077(5) 0.70209(10) 0.68221(3) 0.02105(14) Uani 1 1 d . . . . .
H23 H 0.7951(8) 0.7666(15) 0.7157(6) 0.029(3) Uiso 1 1 d . . . . .
C24 C 0.79139(5) 0.54508(10) 0.68611(3) 0.02082(14) Uani 1 1 d . . . . .
C25 C 0.78336(5) 0.45715(9) 0.63702(3) 0.02074(14) Uani 1 1 d . . . . .
H25 H 0.7847(8) 0.3450(16) 0.6411(5) 0.028(3) Uiso 1 1 d . . . . .
C26 C 0.77527(5) 0.52647(9) 0.58448(3) 0.01820(12) Uani 1 1 d . . . . .
H26 H 0.7727(8) 0.4663(16) 0.5502(6) 0.031(3) Uiso 1 1 d . . . . .
O1 O 0.80011(4) 0.46532(9) 0.73581(3) 0.02932(14) Uani 1 1 d . . . . .
C27 C 0.81378(8) 0.55141(15) 0.78704(4) 0.0369(2) Uani 1 1 d . . . . .
H27A H 0.8200(10) 0.478(2) 0.8171(7) 0.053(5) Uiso 1 1 d . . . . .
H27B H 0.8595(10) 0.6147(18) 0.7898(7) 0.046(4) Uiso 1 1 d . . . . .
H27C H 0.7672(10) 0.617(2) 0.7882(7) 0.053(5) Uiso 1 1 d . . . . .
C28 C 0.73805(4) 0.90742(8) 0.30977(3) 0.01527(11) Uani 1 1 d . . . . .
C29 C 0.73565(4) 0.81017(9) 0.26346(3) 0.01814(12) Uani 1 1 d . . . . .
H29 H 0.7752(7) 0.7369(14) 0.2645(5) 0.024(3) Uiso 1 1 d . . . . .
C30 C 0.67666(5) 0.81903(9) 0.21617(3) 0.01915(13) Uani 1 1 d . . . . .
H30 H 0.6762(8) 0.7488(16) 0.1838(6) 0.034(4) Uiso 1 1 d . . . . .
C31 C 0.61824(4) 0.92662(8) 0.21422(3) 0.01691(12) Uani 1 1 d . . . . .
C32 C 0.61840(4) 1.02279(9) 0.26025(3) 0.01769(12) Uani 1 1 d . . . . .
H32 H 0.5768(7) 1.0991(14) 0.2599(5) 0.024(3) Uiso 1 1 d . . . . .
C33 C 0.67856(4) 1.01251(9) 0.30759(3) 0.01703(12) Uani 1 1 d . . . . .
H33 H 0.6797(7) 1.0853(13) 0.3392(5) 0.019(3) Uiso 1 1 d . . . . .
O2 O 0.56348(4) 0.92773(7) 0.16541(3) 0.02191(11) Uani 1 1 d . . . . .
C34 C 0.50116(5) 1.03181(10) 0.16227(4) 0.02725(18) Uani 1 1 d . . . . .
H34A H 0.5227(9) 1.1370(17) 0.1719(6) 0.039(4) Uiso 1 1 d . . . . .
H34B H 0.4669(9) 1.0065(17) 0.1897(6) 0.038(4) Uiso 1 1 d . . . . .
H34C H 0.4719(8) 1.0283(16) 0.1240(6) 0.035(4) Uiso 1 1 d . . . . .
C35 C 1.03507(4) 0.96138(8) 0.32274(3) 0.01565(11) Uani 1 1 d . . . . .
C36 C 1.00701(4) 1.10493(8) 0.30407(3) 0.01658(12) Uani 1 1 d . . . . .
H36 H 0.9790(7) 1.1641(13) 0.3280(5) 0.018(3) Uiso 1 1 d . . . . .
C37 C 1.01764(5) 1.16199(9) 0.25263(3) 0.01839(13) Uani 1 1 d . . . . .
H37 H 0.9970(7) 1.2641(14) 0.2383(5) 0.019(3) Uiso 1 1 d . . . . .
C38 C 1.05588(5) 1.07610(9) 0.21798(3) 0.01881(13) Uani 1 1 d . . . . .
C39 C 1.08587(5) 0.93467(10) 0.23598(3) 0.02111(14) Uani 1 1 d . . . . .
H39 H 1.1158(8) 0.8709(15) 0.2125(6) 0.028(3) Uiso 1 1 d . . . . .
C40 C 1.07563(5) 0.87898(9) 0.28842(3) 0.01906(13) Uani 1 1 d . . . . .
H40 H 1.0964(7) 0.7786(15) 0.3013(5) 0.025(3) Uiso 1 1 d . . . . .
O3 O 1.06062(4) 1.14037(8) 0.16702(3) 0.02648(13) Uani 1 1 d . . . . .
C41 C 1.07659(6) 1.04165(13) 0.12396(4) 0.02967(19) Uani 1 1 d . . . . .
H41A H 1.0741(9) 1.1052(18) 0.0903(7) 0.042(4) Uiso 1 1 d . . . . .
H41B H 1.0365(9) 0.9599(18) 0.1167(6) 0.042(4) Uiso 1 1 d . . . . .
H41C H 1.1296(9) 1.0034(18) 0.1355(6) 0.041(4) Uiso 1 1 d . . . . .
C42 C 1.14870(4) 0.74104(8) 0.50978(3) 0.01501(11) Uani 1 1 d . . . . .
C43 C 1.21830(4) 0.82201(9) 0.51465(3) 0.01774(12) Uani 1 1 d . . . . .
H43 H 1.2189(8) 0.9180(15) 0.4924(5) 0.027(3) Uiso 1 1 d . . . . .
C44 C 1.28494(4) 0.77506(9) 0.55103(4) 0.01996(13) Uani 1 1 d . . . . .
H44 H 1.3333(8) 0.8333(16) 0.5565(6) 0.030(3) Uiso 1 1 d . . . . .
C45 C 1.28365(4) 0.64645(9) 0.58456(3) 0.01925(13) Uani 1 1 d . . . . .
C46 C 1.21630(5) 0.56067(9) 0.57895(3) 0.01881(13) Uani 1 1 d . . . . .
H46 H 1.2152(7) 0.4678(14) 0.6013(5) 0.024(3) Uiso 1 1 d . . . . .
C47 C 1.14977(4) 0.60822(8) 0.54148(3) 0.01689(12) Uani 1 1 d . . . . .
H47 H 1.1035(8) 0.5442(15) 0.5365(5) 0.029(3) Uiso 1 1 d . . . . .
O4 O 1.35129(4) 0.61557(8) 0.62142(3) 0.02604(13) Uani 1 1 d . . . . .
C48 C 1.34889(6) 0.49924(12) 0.66241(4) 0.02838(18) Uani 1 1 d . . . . .
H48A H 1.3056(8) 0.5151(16) 0.6847(6) 0.034(3) Uiso 1 1 d . . . . .
H48B H 1.3430(8) 0.3966(16) 0.6430(6) 0.033(3) Uiso 1 1 d . . . . .
H48C H 1.3996(9) 0.5043(17) 0.6886(6) 0.038(4) Uiso 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C10 1.4213(10) . ?
C1 C14 1.4232(9) . ?
C1 C2 1.4311(10) . ?
C2 C7 1.4159(9) . ?
C2 C3 1.4215(10) . ?
C3 C4 1.4171(10) . ?
C3 C16 1.4360(10) . ?
C4 C5 1.4146(10) . ?
C4 C21 1.4986(10) . ?
C5 C6 1.3965(10) . ?
C5 C17 1.5441(10) . ?
C6 C7 1.3982(10) . ?
C6 H6 1.000(12) . ?
C7 C8 1.4459(10) . ?
C8 C9 1.3649(10) . ?
C8 C28 1.4875(9) . ?
C9 C10 1.4313(10) . ?
C9 H9 1.003(13) . ?
C10 C11 1.4134(10) . ?
C11 C12 1.3899(10) . ?
C11 C35 1.4835(10) . ?
C12 C13 1.3958(10) . ?
C12 H12 1.008(12) . ?
C13 C14 1.4132(10) . ?
C13 C42 1.4815(10) . ?
C14 C15 1.4341(10) . ?
C15 C16 1.3555(11) . ?
C15 H15 1.012(13) . ?
C16 H16 0.998(13) . ?
C17 C18 1.5347(12) . ?
C17 C19 1.5350(12) . ?
C17 C20 1.5371(11) . ?
C18 H18A 0.996(15) . ?
C18 H18B 0.996(15) . ?
C18 H18C 1.009(15) . ?
C19 H19A 1.007(14) . ?
C19 H19B 0.957(15) . ?
C19 H19C 0.966(15) . ?
C20 H20A 1.033(13) . ?
C20 H20B 1.035(14) . ?
C20 H20C 0.986(15) . ?
C21 C22 1.3925(10) . ?
C21 C26 1.4019(11) . ?
C22 C23 1.3959(11) . ?
C22 H22 0.967(13) . ?
C23 C24 1.3892(13) . ?
C23 H23 0.978(13) . ?
C24 O1 1.3695(10) . ?
C24 C25 1.3965(12) . ?
C25 C26 1.3857(11) . ?
C25 H25 0.995(14) . ?
C26 H26 0.974(14) . ?
O1 C27 1.4273(13) . ?
C27 H27A 0.962(17) . ?
C27 H27B 0.970(17) . ?
C27 H27C 1.005(18) . ?
C28 C33 1.3911(10) . ?
C28 C29 1.4000(10) . ?
C29 C30 1.3838(10) . ?
C29 H29 0.946(13) . ?
C30 C31 1.3926(11) . ?
C30 H30 0.994(14) . ?
C31 O2 1.3654(9) . ?
C31 C32 1.3942(11) . ?
C32 C33 1.3976(10) . ?
C32 H32 0.993(13) . ?
C33 H33 0.992(12) . ?
O2 C34 1.4202(11) . ?
C34 H34A 1.012(15) . ?
C34 H34B 1.002(15) . ?
C34 H34C 0.963(14) . ?
C35 C40 1.3949(11) . ?
C35 C36 1.4017(10) . ?
C36 C37 1.3810(10) . ?
C36 H36 0.978(12) . ?
C37 C38 1.3919(11) . ?
C37 H37 1.008(12) . ?
C38 O3 1.3670(10) . ?
C38 C39 1.3912(12) . ?
C39 C40 1.3968(11) . ?
C39 H39 1.014(13) . ?
C40 H40 0.985(13) . ?
O3 C41 1.4222(12) . ?
C41 H41A 0.978(16) . ?
C41 H41B 0.999(16) . ?
C41 H41C 0.979(15) . ?
C42 C47 1.3966(10) . ?
C42 C43 1.4017(10) . ?
C43 C44 1.3821(10) . ?
C43 H43 1.004(13) . ?
C44 C45 1.3953(12) . ?
C44 H44 0.980(14) . ?
C45 O4 1.3648(9) . ?
C45 C46 1.3893(12) . ?
C46 C47 1.3946(10) . ?
C46 H46 0.983(13) . ?
C47 H47 0.978(13) . ?
O4 C48 1.4295(12) . ?
C48 H48A 1.021(14) . ?
C48 H48B 1.015(14) . ?
C48 H48C 0.987(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 C1 C14 120.52(6) . . ?
C10 C1 C2 119.24(6) . . ?
C14 C1 C2 120.24(6) . . ?
C7 C2 C3 118.48(6) . . ?
C7 C2 C1 120.82(6) . . ?
C3 C2 C1 120.65(6) . . ?
C4 C3 C2 121.26(6) . . ?
C4 C3 C16 121.42(6) . . ?
C2 C3 C16 117.32(6) . . ?
C5 C4 C3 119.93(6) . . ?
C5 C4 C21 125.19(6) . . ?
C3 C4 C21 114.73(6) . . ?
C6 C5 C4 117.50(6) . . ?
C6 C5 C17 118.43(6) . . ?
C4 C5 C17 124.07(6) . . ?
C5 C6 C7 123.96(6) . . ?
C5 C6 H6 118.3(7) . . ?
C7 C6 H6 117.7(7) . . ?
C6 C7 C2 118.78(6) . . ?
C6 C7 C8 122.19(6) . . ?
C2 C7 C8 118.99(6) . . ?
C9 C8 C7 119.45(6) . . ?
C9 C8 C28 118.64(6) . . ?
C7 C8 C28 121.72(6) . . ?
C8 C9 C10 122.80(6) . . ?
C8 C9 H9 118.5(7) . . ?
C10 C9 H9 118.6(7) . . ?
C11 C10 C1 119.07(6) . . ?
C11 C10 C9 122.30(6) . . ?
C1 C10 C9 118.45(6) . . ?
C12 C11 C10 119.10(6) . . ?
C12 C11 C35 119.28(6) . . ?
C10 C11 C35 121.58(6) . . ?
C11 C12 C13 122.96(7) . . ?
C11 C12 H12 118.7(7) . . ?
C13 C12 H12 118.4(7) . . ?
C12 C13 C14 118.64(6) . . ?
C12 C13 C42 118.78(6) . . ?
C14 C13 C42 122.57(6) . . ?
C13 C14 C1 119.33(6) . . ?
C13 C14 C15 123.09(6) . . ?
C1 C14 C15 117.56(6) . . ?
C16 C15 C14 121.79(6) . . ?
C16 C15 H15 120.6(8) . . ?
C14 C15 H15 117.6(8) . . ?
C15 C16 C3 122.05(7) . . ?
C15 C16 H16 119.1(7) . . ?
C3 C16 H16 118.7(7) . . ?
C18 C17 C19 109.84(8) . . ?
C18 C17 C20 106.41(7) . . ?
C19 C17 C20 106.69(7) . . ?
C18 C17 C5 111.15(6) . . ?
C19 C17 C5 110.35(6) . . ?
C20 C17 C5 112.23(6) . . ?
C17 C18 H18A 110.4(9) . . ?
C17 C18 H18B 112.8(9) . . ?
H18A C18 H18B 108.7(12) . . ?
C17 C18 H18C 111.2(8) . . ?
H18A C18 H18C 105.9(12) . . ?
H18B C18 H18C 107.6(12) . . ?
C17 C19 H19A 109.1(8) . . ?
C17 C19 H19B 110.7(9) . . ?
H19A C19 H19B 111.9(12) . . ?
C17 C19 H19C 111.9(9) . . ?
H19A C19 H19C 108.3(11) . . ?
H19B C19 H19C 104.9(12) . . ?
C17 C20 H20A 112.7(7) . . ?
C17 C20 H20B 110.1(8) . . ?
H20A C20 H20B 106.8(11) . . ?
C17 C20 H20C 110.3(8) . . ?
H20A C20 H20C 109.0(11) . . ?
H20B C20 H20C 107.8(12) . . ?
C22 C21 C26 117.71(7) . . ?
C22 C21 C4 122.44(7) . . ?
C26 C21 C4 119.21(6) . . ?
C21 C22 C23 121.94(7) . . ?
C21 C22 H22 121.2(8) . . ?
C23 C22 H22 116.8(8) . . ?
C24 C23 C22 119.18(7) . . ?
C24 C23 H23 121.8(8) . . ?
C22 C23 H23 119.0(8) . . ?
O1 C24 C23 124.76(8) . . ?
O1 C24 C25 115.28(8) . . ?
C23 C24 C25 119.97(7) . . ?
C26 C25 C24 120.01(8) . . ?
C26 C25 H25 121.7(8) . . ?
C24 C25 H25 118.3(7) . . ?
C25 C26 C21 121.18(7) . . ?
C25 C26 H26 120.6(8) . . ?
C21 C26 H26 118.1(8) . . ?
C24 O1 C27 116.77(8) . . ?
O1 C27 H27A 105.3(10) . . ?
O1 C27 H27B 111.3(10) . . ?
H27A C27 H27B 111.5(13) . . ?
O1 C27 H27C 109.1(10) . . ?
H27A C27 H27C 109.8(14) . . ?
H27B C27 H27C 109.7(14) . . ?
C33 C28 C29 118.20(6) . . ?
C33 C28 C8 123.59(6) . . ?
C29 C28 C8 118.19(6) . . ?
C30 C29 C28 121.38(7) . . ?
C30 C29 H29 119.3(7) . . ?
C28 C29 H29 119.3(7) . . ?
C29 C30 C31 119.73(7) . . ?
C29 C30 H30 119.9(8) . . ?
C31 C30 H30 120.4(8) . . ?
O2 C31 C30 115.20(7) . . ?
O2 C31 C32 124.76(7) . . ?
C30 C31 C32 120.04(6) . . ?
C31 C32 C33 119.42(7) . . ?
C31 C32 H32 121.2(7) . . ?
C33 C32 H32 119.4(7) . . ?
C28 C33 C32 121.20(7) . . ?
C28 C33 H33 120.0(7) . . ?
C32 C33 H33 118.7(7) . . ?
C31 O2 C34 117.25(7) . . ?
O2 C34 H34A 109.3(9) . . ?
O2 C34 H34B 112.2(9) . . ?
H34A C34 H34B 107.5(12) . . ?
O2 C34 H34C 107.1(9) . . ?
H34A C34 H34C 110.7(12) . . ?
H34B C34 H34C 110.1(12) . . ?
C40 C35 C36 118.07(7) . . ?
C40 C35 C11 121.57(7) . . ?
C36 C35 C11 120.36(7) . . ?
C37 C36 C35 121.08(7) . . ?
C37 C36 H36 120.2(7) . . ?
C35 C36 H36 118.7(7) . . ?
C36 C37 C38 120.12(7) . . ?
C36 C37 H37 122.0(7) . . ?
C38 C37 H37 117.8(7) . . ?
O3 C38 C39 124.47(7) . . ?
O3 C38 C37 115.49(7) . . ?
C39 C38 C37 120.04(7) . . ?
C38 C39 C40 119.30(7) . . ?
C38 C39 H39 122.1(7) . . ?
C40 C39 H39 118.6(7) . . ?
C35 C40 C39 121.34(7) . . ?
C35 C40 H40 118.9(7) . . ?
C39 C40 H40 119.7(7) . . ?
C38 O3 C41 116.91(7) . . ?
O3 C41 H41A 105.5(9) . . ?
O3 C41 H41B 109.8(9) . . ?
H41A C41 H41B 110.6(12) . . ?
O3 C41 H41C 108.5(9) . . ?
H41A C41 H41C 108.6(12) . . ?
H41B C41 H41C 113.5(13) . . ?
C47 C42 C43 117.61(6) . . ?
C47 C42 C13 122.44(6) . . ?
C43 C42 C13 119.92(6) . . ?
C44 C43 C42 121.20(7) . . ?
C44 C43 H43 119.8(8) . . ?
C42 C43 H43 119.0(8) . . ?
C43 C44 C45 120.19(7) . . ?
C43 C44 H44 122.3(8) . . ?
C45 C44 H44 117.4(8) . . ?
O4 C45 C46 124.90(7) . . ?
O4 C45 C44 115.33(7) . . ?
C46 C45 C44 119.77(7) . . ?
C45 C46 C47 119.34(7) . . ?
C45 C46 H46 120.6(7) . . ?
C47 C46 H46 120.1(7) . . ?
C46 C47 C42 121.74(7) . . ?
C46 C47 H47 118.5(8) . . ?
C42 C47 H47 119.7(8) . . ?
C45 O4 C48 116.90(7) . . ?
O4 C48 H48A 112.8(8) . . ?
O4 C48 H48B 109.8(8) . . ?
H48A C48 H48B 110.1(12) . . ?
O4 C48 H48C 105.3(9) . . ?
H48A C48 H48C 109.3(11) . . ?
H48B C48 H48C 109.5(12) . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C7 3.64(10) . . . . ?
C14 C1 C2 C7 -175.28(6) . . . . ?
C10 C1 C2 C3 -178.89(6) . . . . ?
C14 C1 C2 C3 2.19(10) . . . . ?
C7 C2 C3 C4 0.61(10) . . . . ?
C1 C2 C3 C4 -176.91(7) . . . . ?
C7 C2 C3 C16 -179.31(6) . . . . ?
C1 C2 C3 C16 3.17(10) . . . . ?
C2 C3 C4 C5 -2.90(11) . . . . ?
C16 C3 C4 C5 177.03(7) . . . . ?
C2 C3 C4 C21 172.90(6) . . . . ?
C16 C3 C4 C21 -7.18(10) . . . . ?
C3 C4 C5 C6 3.24(10) . . . . ?
C21 C4 C5 C6 -172.09(7) . . . . ?
C3 C4 C5 C17 -177.33(7) . . . . ?
C21 C4 C5 C17 7.34(11) . . . . ?
C4 C5 C6 C7 -1.46(11) . . . . ?
C17 C5 C6 C7 179.08(7) . . . . ?
C5 C6 C7 C2 -0.78(11) . . . . ?
C5 C6 C7 C8 176.91(7) . . . . ?
C3 C2 C7 C6 1.19(10) . . . . ?
C1 C2 C7 C6 178.71(6) . . . . ?
C3 C2 C7 C8 -176.57(6) . . . . ?
C1 C2 C7 C8 0.95(10) . . . . ?
C6 C7 C8 C9 178.59(7) . . . . ?
C2 C7 C8 C9 -3.73(10) . . . . ?
C6 C7 C8 C28 -6.57(11) . . . . ?
C2 C7 C8 C28 171.11(6) . . . . ?
C7 C8 C9 C10 1.92(11) . . . . ?
C28 C8 C9 C10 -173.09(7) . . . . ?
C14 C1 C10 C11 -1.83(10) . . . . ?
C2 C1 C10 C11 179.25(6) . . . . ?
C14 C1 C10 C9 173.50(7) . . . . ?
C2 C1 C10 C9 -5.41(10) . . . . ?
C8 C9 C10 C11 177.88(7) . . . . ?
C8 C9 C10 C1 2.70(11) . . . . ?
C1 C10 C11 C12 5.28(10) . . . . ?
C9 C10 C11 C12 -169.86(7) . . . . ?
C1 C10 C11 C35 -176.96(6) . . . . ?
C9 C10 C11 C35 7.90(11) . . . . ?
C10 C11 C12 C13 -3.19(11) . . . . ?
C35 C11 C12 C13 178.99(7) . . . . ?
C11 C12 C13 C14 -2.49(11) . . . . ?
C11 C12 C13 C42 178.30(7) . . . . ?
C12 C13 C14 C1 5.93(10) . . . . ?
C42 C13 C14 C1 -174.89(7) . . . . ?
C12 C13 C14 C15 -172.35(7) . . . . ?
C42 C13 C14 C15 6.83(11) . . . . ?
C10 C1 C14 C13 -3.82(10) . . . . ?
C2 C1 C14 C13 175.08(6) . . . . ?
C10 C1 C14 C15 174.55(7) . . . . ?
C2 C1 C14 C15 -6.55(10) . . . . ?
C13 C14 C15 C16 -175.98(7) . . . . ?
C1 C14 C15 C16 5.71(11) . . . . ?
C14 C15 C16 C3 -0.33(12) . . . . ?
C4 C3 C16 C15 175.92(7) . . . . ?
C2 C3 C16 C15 -4.16(11) . . . . ?
C6 C5 C17 C18 -127.01(8) . . . . ?
C4 C5 C17 C18 53.56(10) . . . . ?
C6 C5 C17 C19 110.87(8) . . . . ?
C4 C5 C17 C19 -68.56(9) . . . . ?
C6 C5 C17 C20 -7.98(10) . . . . ?
C4 C5 C17 C20 172.60(7) . . . . ?
C5 C4 C21 C22 -99.43(9) . . . . ?
C3 C4 C21 C22 85.03(9) . . . . ?
C5 C4 C21 C26 89.94(9) . . . . ?
C3 C4 C21 C26 -85.60(9) . . . . ?
C26 C21 C22 C23 -1.29(12) . . . . ?
C4 C21 C22 C23 -172.05(7) . . . . ?
C21 C22 C23 C24 1.15(12) . . . . ?
C22 C23 C24 O1 178.79(8) . . . . ?
C22 C23 C24 C25 -0.69(12) . . . . ?
O1 C24 C25 C26 -179.10(7) . . . . ?
C23 C24 C25 C26 0.42(13) . . . . ?
C24 C25 C26 C21 -0.59(12) . . . . ?
C22 C21 C26 C25 1.00(12) . . . . ?
C4 C21 C26 C25 172.07(7) . . . . ?
C23 C24 O1 C27 -3.65(13) . . . . ?
C25 C24 O1 C27 175.84(9) . . . . ?
C9 C8 C28 C33 -121.29(8) . . . . ?
C7 C8 C28 C33 63.82(10) . . . . ?
C9 C8 C28 C29 57.08(10) . . . . ?
C7 C8 C28 C29 -117.81(8) . . . . ?
C33 C28 C29 C30 1.06(12) . . . . ?
C8 C28 C29 C30 -177.40(7) . . . . ?
C28 C29 C30 C31 0.04(12) . . . . ?
C29 C30 C31 O2 179.00(7) . . . . ?
C29 C30 C31 C32 -1.35(12) . . . . ?
O2 C31 C32 C33 -178.86(7) . . . . ?
C30 C31 C32 C33 1.53(12) . . . . ?
C29 C28 C33 C32 -0.87(11) . . . . ?
C8 C28 C33 C32 177.50(7) . . . . ?
C31 C32 C33 C28 -0.41(12) . . . . ?
C30 C31 O2 C34 177.76(8) . . . . ?
C32 C31 O2 C34 -1.87(12) . . . . ?
C12 C11 C35 C40 53.60(10) . . . . ?
C10 C11 C35 C40 -124.16(8) . . . . ?
C12 C11 C35 C36 -125.99(8) . . . . ?
C10 C11 C35 C36 56.25(10) . . . . ?
C40 C35 C36 C37 1.42(11) . . . . ?
C11 C35 C36 C37 -178.98(7) . . . . ?
C35 C36 C37 C38 0.80(11) . . . . ?
C36 C37 C38 O3 177.49(7) . . . . ?
C36 C37 C38 C39 -2.23(12) . . . . ?
O3 C38 C39 C40 -178.29(8) . . . . ?
C37 C38 C39 C40 1.39(12) . . . . ?
C36 C35 C40 C39 -2.25(11) . . . . ?
C11 C35 C40 C39 178.15(7) . . . . ?
C38 C39 C40 C35 0.87(12) . . . . ?
C39 C38 O3 C41 18.73(12) . . . . ?
C37 C38 O3 C41 -160.97(8) . . . . ?
C12 C13 C42 C47 -137.46(8) . . . . ?
C14 C13 C42 C47 43.36(10) . . . . ?
C12 C13 C42 C43 40.68(10) . . . . ?
C14 C13 C42 C43 -138.49(7) . . . . ?
C47 C42 C43 C44 -2.25(11) . . . . ?
C13 C42 C43 C44 179.52(7) . . . . ?
C42 C43 C44 C45 -1.12(12) . . . . ?
C43 C44 C45 O4 -176.16(8) . . . . ?
C43 C44 C45 C46 3.66(12) . . . . ?
O4 C45 C46 C47 177.06(8) . . . . ?
C44 C45 C46 C47 -2.74(12) . . . . ?
C45 C46 C47 C42 -0.71(12) . . . . ?
C43 C42 C47 C46 3.17(11) . . . . ?
C13 C42 C47 C46 -178.64(7) . . . . ?
C46 C45 O4 C48 -9.18(12) . . . . ?
C44 C45 O4 C48 170.63(8) . . . . ?

_refine_diff_density_max         0.534
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.052

_shelxl_version_number           2013-4

_iucr_refine_instruction_details 
; 
TITL ty34als in P2(1)/n 
CELL 0.77490  17.5703   8.8286  24.0368  90.0000 101.190  90.0000 
ZERR    4.00   0.0006   0.0003   0.0009   0.0000   0.002   0.0000 
LATT  1 
SYMM 0.5-X, 0.5+Y, 0.5-Z 
SFAC C H O 
DISP    C     0.00399    0.00197        13.60 
DISP    H     0.00000    0.00000         0.67 
DISP    O     0.01323    0.00737        40.17 
UNIT 192 168 16 
  
TEMP -173 
SIZE 0.140 0.090 0.010 
ACTA 
CONF 
WPDB -1 
  
REM Plate pale orange/colourless 
REM Structure solved with SHELXT 2013/5 beta 
REM Cell refinement by SAINT v8.32b 
REM 9865 input reflections Min.2Th 5.65  Max.2Th 79.99 
  
L.S. 10 
OMIT 1 0 1 
BOND $H 
FMAP 2 
PLAN 10 
MPLA C1 > C16 
MPLA C21 > C26 
MPLA C1 > C16 
MPLA C28 > C33 
MPLA C1 > C16 
MPLA C35 > C40 
MPLA C1 > C16 
MPLA C42 > C47 
  
REM EXTI    0.001436 insignificant 
WGHT    0.074700    0.345500 
FVAR       0.17370 
C1    1    0.937899    0.835310    0.443961    11.00000    0.01366    0.01474 = 
         0.01264    0.00009   -0.00013    0.00002 
C2    1    0.861713    0.823132    0.456395    11.00000    0.01395    0.01406 = 
         0.01253    0.00022    0.00038    0.00040 
C3    1    0.851065    0.774171    0.510704    11.00000    0.01527    0.01536 = 
         0.01277    0.00025    0.00064    0.00053 
C4    1    0.775867    0.754549    0.522756    11.00000    0.01593    0.01581 = 
         0.01359    0.00022    0.00186    0.00024 
C5    1    0.709706    0.790495    0.481149    11.00000    0.01457    0.01551 = 
         0.01502   -0.00001    0.00136   -0.00037 
C6    1    0.721883    0.837313    0.428072    11.00000    0.01421    0.01615 = 
         0.01456    0.00053    0.00031   -0.00011 
H6    2    0.675508    0.858268    0.397679    11.00000    0.01954 
C7    1    0.795178    0.853693    0.414283    11.00000    0.01395    0.01487 = 
         0.01284    0.00065    0.00010    0.00015 
C8    1    0.805144    0.895342    0.357963    11.00000    0.01441    0.01620 = 
         0.01307    0.00103   -0.00051   -0.00011 
C9    1    0.878229    0.912785    0.347430    11.00000    0.01498    0.01821 = 
         0.01342    0.00164    0.00009   -0.00011 
H9    2    0.884198    0.940544    0.308061    11.00000    0.02563 
C10   1    0.946613    0.887187    0.389573    11.00000    0.01391    0.01559 = 
         0.01279    0.00031    0.00019   -0.00024 
C11   1    1.021999    0.900781    0.377679    11.00000    0.01462    0.01530 = 
         0.01390    0.00003    0.00111   -0.00059 
C12   1    1.085105    0.851307    0.417706    11.00000    0.01377    0.01695 = 
         0.01530   -0.00009    0.00097   -0.00007 
H12   2    1.138419    0.856590    0.408152    11.00000    0.02243 
C13   1    1.078085    0.794954    0.470733    11.00000    0.01404    0.01503 = 
         0.01418   -0.00080   -0.00068    0.00033 
C14   1    1.003963    0.793368    0.485337    11.00000    0.01439    0.01534 = 
         0.01317   -0.00055   -0.00025    0.00043 
C15   1    0.991699    0.755038    0.540902    11.00000    0.01593    0.01938 = 
         0.01320    0.00048   -0.00029    0.00152 
H15   2    1.039145    0.736922    0.571519    11.00000    0.02769 
C16   1    0.919531    0.745642    0.552802    11.00000    0.01652    0.01944 = 
         0.01247    0.00114   -0.00019    0.00147 
H16   2    0.913720    0.723482    0.592473    11.00000    0.02504 
C17   1    0.625499    0.779686    0.490761    11.00000    0.01484    0.02175 = 
         0.01772   -0.00038    0.00260   -0.00019 
C18   1    0.615286    0.869328    0.543525    11.00000    0.02076    0.04654 = 
         0.02588   -0.01170    0.00500    0.00434 
H18A  2    0.559406    0.874605    0.546005    11.00000    0.03863 
H18B  2    0.644823    0.824943    0.579372    11.00000    0.03778 
H18C  2    0.632902    0.977579    0.541455    11.00000    0.03543 
C19   1    0.602805    0.613495    0.496885    11.00000    0.01922    0.02610 = 
         0.03066    0.00747    0.00319   -0.00345 
H19A  2    0.547501    0.608804    0.502440    11.00000    0.02992 
H19B  2    0.637779    0.565780    0.527306    11.00000    0.03992 
H19C  2    0.606783    0.554685    0.463660    11.00000    0.03660 
C20   1    0.566689    0.845266    0.440813    11.00000    0.01542    0.02715 = 
         0.02519    0.00484    0.00154    0.00116 
H20A  2    0.564857    0.785301    0.403679    11.00000    0.02913 
H20B  2    0.511339    0.841676    0.449648    11.00000    0.03310 
H20C  2    0.579091    0.952030    0.434424    11.00000    0.03785 
C21   1    0.774258    0.684666    0.579333    11.00000    0.01632    0.01816 = 
         0.01385    0.00072    0.00244    0.00065 
C22   1    0.782896    0.769836    0.628921    11.00000    0.02142    0.02004 = 
         0.01541   -0.00076    0.00294   -0.00109 
H22   2    0.784866    0.879226    0.628016    11.00000    0.02538 
C23   1    0.790770    0.702092    0.682206    11.00000    0.02185    0.02632 = 
         0.01454   -0.00115    0.00243   -0.00250 
H23   2    0.795069    0.766583    0.715736    11.00000    0.02885 
C24   1    0.791394    0.545084    0.686110    11.00000    0.01943    0.02739 = 
         0.01500    0.00451    0.00180   -0.00120 
C25   1    0.783357    0.457147    0.637023    11.00000    0.02262    0.02043 = 
         0.01894    0.00390    0.00345    0.00100 
H25   2    0.784697    0.344951    0.641090    11.00000    0.02841 
C26   1    0.775273    0.526471    0.584481    11.00000    0.02028    0.01773 = 
         0.01642    0.00116    0.00314    0.00150 
H26   2    0.772707    0.466280    0.550207    11.00000    0.03109 
O1    3    0.800106    0.465318    0.735808    11.00000    0.03541    0.03480 = 
         0.01613    0.00803    0.00096   -0.00479 
C27   1    0.813785    0.551412    0.787042    11.00000    0.04421    0.04895 = 
         0.01525    0.00486    0.00009   -0.01531 
H27A  2    0.819977    0.477801    0.817115    11.00000    0.05311 
H27B  2    0.859509    0.614658    0.789762    11.00000    0.04567 
H27C  2    0.767239    0.616525    0.788242    11.00000    0.05279 
C28   1    0.738055    0.907420    0.309770    11.00000    0.01393    0.01723 = 
         0.01345    0.00119   -0.00031   -0.00031 
C29   1    0.735646    0.810172    0.263456    11.00000    0.01658    0.02070 = 
         0.01565   -0.00084   -0.00059    0.00268 
H29   2    0.775218    0.736905    0.264475    11.00000    0.02356 
C30   1    0.676656    0.819034    0.216173    11.00000    0.01869    0.02125 = 
         0.01568   -0.00165   -0.00121    0.00133 
H30   2    0.676235    0.748814    0.183788    11.00000    0.03431 
C31   1    0.618239    0.926625    0.214220    11.00000    0.01592    0.01757 = 
         0.01495    0.00214   -0.00267   -0.00149 
C32   1    0.618397    1.022788    0.260253    11.00000    0.01638    0.01693 = 
         0.01789    0.00100   -0.00133    0.00082 
H32   2    0.576761    1.099114    0.259864    11.00000    0.02438 
C33   1    0.678559    1.012514    0.307590    11.00000    0.01695    0.01688 = 
         0.01585   -0.00002   -0.00032    0.00055 
H33   2    0.679651    1.085257    0.339193    11.00000    0.01904 
O2    3    0.563477    0.927732    0.165410    11.00000    0.02108    0.02142 = 
         0.01875    0.00061   -0.00721    0.00138 
C34   1    0.501157    1.031808    0.162269    11.00000    0.02449    0.02075 = 
         0.03010    0.00169   -0.01059    0.00315 
H34A  2    0.522717    1.136969    0.171864    11.00000    0.03908 
H34B  2    0.466860    1.006530    0.189733    11.00000    0.03787 
H34C  2    0.471852    1.028283    0.124021    11.00000    0.03480 
C35   1    1.035069    0.961377    0.322738    11.00000    0.01458    0.01747 = 
         0.01416    0.00031    0.00092   -0.00096 
C36   1    1.007013    1.104929    0.304068    11.00000    0.01775    0.01647 = 
         0.01492   -0.00059    0.00164   -0.00045 
H36   2    0.978958    1.164102    0.327984    11.00000    0.01823 
C37   1    1.017635    1.161994    0.252626    11.00000    0.02082    0.01795 = 
         0.01569    0.00092    0.00177   -0.00107 
H37   2    0.996950    1.264115    0.238281    11.00000    0.01942 
C38   1    1.055884    1.076099    0.217979    11.00000    0.01896    0.02331 = 
         0.01390    0.00125    0.00255   -0.00197 
C39   1    1.085868    0.934670    0.235979    11.00000    0.02115    0.02501 = 
         0.01804    0.00047    0.00599    0.00280 
H39   2    1.115786    0.870873    0.212491    11.00000    0.02761 
C40   1    1.075632    0.878976    0.288419    11.00000    0.01894    0.02057 = 
         0.01781    0.00127    0.00394    0.00260 
H40   2    1.096367    0.778592    0.301281    11.00000    0.02467 
O3    3    1.060622    1.140374    0.167023    11.00000    0.03504    0.02982 = 
         0.01569    0.00363    0.00770    0.00106 
C41   1    1.076590    1.041649    0.123959    11.00000    0.02937    0.04407 = 
         0.01655    0.00194    0.00687    0.00950 
H41A  2    1.074100    1.105163    0.090297    11.00000    0.04174 
H41B  2    1.036542    0.959940    0.116670    11.00000    0.04170 
H41C  2    1.129592    1.003353    0.135469    11.00000    0.04070 
C42   1    1.148700    0.741039    0.509782    11.00000    0.01393    0.01497 = 
         0.01478   -0.00074   -0.00054    0.00096 
C43   1    1.218301    0.822015    0.514646    11.00000    0.01581    0.01645 = 
         0.01919   -0.00025   -0.00097    0.00001 
H43   2    1.218854    0.918031    0.492352    11.00000    0.02733 
C44   1    1.284942    0.775060    0.551026    11.00000    0.01495    0.01918 = 
         0.02329   -0.00131   -0.00238   -0.00035 
H44   2    1.333339    0.833265    0.556534    11.00000    0.03029 
C45   1    1.283649    0.646445    0.584562    11.00000    0.01681    0.01952 = 
         0.01874   -0.00199   -0.00318    0.00328 
C46   1    1.216295    0.560665    0.578949    11.00000    0.01912    0.01693 = 
         0.01847    0.00062   -0.00112    0.00263 
H46   2    1.215172    0.467769    0.601338    11.00000    0.02365 
C47   1    1.149774    0.608223    0.541484    11.00000    0.01616    0.01598 = 
         0.01712   -0.00018   -0.00025    0.00055 
H47   2    1.103532    0.544234    0.536515    11.00000    0.02850 
O4    3    1.351286    0.615565    0.621418    11.00000    0.01946    0.02722 = 
         0.02639    0.00261   -0.00809    0.00366 
C48   1    1.348891    0.499239    0.662408    11.00000    0.02711    0.03059 = 
         0.02330    0.00272   -0.00541    0.00921 
H48A  2    1.305647    0.515130    0.684682    11.00000    0.03382 
H48B  2    1.342955    0.396625    0.642967    11.00000    0.03251 
H48C  2    1.399570    0.504294    0.688605    11.00000    0.03791 
HKLF 4 
  
REM  ty34als in P2(1)/n 
REM R1 =  0.0441 for   13376 Fo > 4sig(Fo)  and  0.0619 for all   17387 data 
REM    637 parameters refined using      0 restraints 
  
END 
  
WGHT      0.0746      0.3455 
  
REM Highest difference peak  0.534,  deepest hole -0.244,  1-sigma level  0.052 
Q1    1   0.8414  0.9082  0.3508  11.00000  0.05    0.53 
Q2    1   0.8572  0.7994  0.4850  11.00000  0.05    0.51 
Q3    1   0.7184  0.8178  0.4546  11.00000  0.05    0.49 
Q4    1   0.7590  0.8446  0.4195  11.00000  0.05    0.47 
Q5    1   0.9820  0.8944  0.3810  11.00000  0.05    0.46 
Q6    1   1.0801  0.8163  0.4437  11.00000  0.05    0.46 
Q7    1   1.0416  0.7940  0.4804  11.00000  0.05    0.46 
Q8    1   0.9569  0.7424  0.5472  11.00000  0.05    0.45 
Q9    1   0.8288  0.8365  0.4346  11.00000  0.05    0.44 
Q10   1   0.8994  0.8256  0.4467  11.00000  0.05    0.43 
;

