# Electronic Supplementary Material (ESI) for ChemComm.
# 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_C30H22O2_syn-exo
_database_code_depnum_ccdc_archive 'CCDC 1041150'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        syn-exo_2Ph
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H22 O2'
_chemical_formula_sum            'C30 H22 O2'
_chemical_melting_point          ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      173(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         414.48

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'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

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

_cell_length_a                   11.7482(8)
_cell_length_b                   13.7728(8)
_cell_length_c                   15.9289(9)
_cell_angle_alpha                102.716(2)
_cell_angle_beta                 104.883(2)
_cell_angle_gamma                113.218(2)
_cell_volume                     2134.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2087
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.48
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9689
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_process_details   'absorption was corrected by ABSCOR'

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID IP area detector system'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20870
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.48
_reflns_number_total             9629
_reflns_number_gt                6070
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998) '
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998) '
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1998)'
_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)+(0.0873P)²+0.0564P] 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         9629
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1751
_refine_ls_wR_factor_gt          0.1486
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
O63 O 0.49709(15) 0.53183(13) 0.22204(10) 0.0210(3) Uani 1 1 d . . .
O64 O 0.64987(17) 0.52396(14) 0.11564(11) 0.0280(4) Uani 1 1 d . . .
C49 C 0.4041(2) 0.41375(19) 0.16304(15) 0.0205(5) Uani 1 1 d . . .
C51 C 0.6956(2) 0.62135(19) 0.36624(15) 0.0205(5) Uani 1 1 d . . .
C38 C 0.5859(2) 0.51341(19) 0.29023(14) 0.0203(5) Uani 1 1 d . . .
C39 C 0.6288(2) 0.44098(19) 0.22802(15) 0.0209(5) Uani 1 1 d . . .
H39 H 0.6557 0.3924 0.2577 0.025 Uiso 1 1 calc R . .
C37 C 0.4838(2) 0.42948(18) 0.31769(15) 0.0195(4) Uani 1 1 d . . .
C41 C 0.7576(2) 0.4184(2) 0.13305(16) 0.0250(5) Uani 1 1 d . . .
C46 C 0.6422(2) 0.3545(2) 0.05197(15) 0.0248(5) Uani 1 1 d . . .
C40 C 0.7309(2) 0.5059(2) 0.18885(16) 0.0245(5) Uani 1 1 d . . .
H40 H 0.8129 0.5759 0.2362 0.029 Uiso 1 1 calc R . .
C36 C 0.4866(2) 0.41010(19) 0.39961(15) 0.0219(5) Uani 1 1 d . . .
H36 H 0.5657 0.4517 0.4547 0.026 Uiso 1 1 calc R . .
C50 C 0.3684(2) 0.36635(19) 0.23630(15) 0.0204(5) Uani 1 1 d . . .
C34 C 0.2543(2) 0.2644(2) 0.31749(16) 0.0250(5) Uani 1 1 d . . .
H34 H 0.1753 0.2086 0.3186 0.030 Uiso 1 1 calc R . .
C33 C 0.2532(2) 0.28193(19) 0.23379(16) 0.0233(5) Uani 1 1 d . . .
H33 H 0.1760 0.2373 0.1776 0.028 Uiso 1 1 calc R . .
C57 C 0.2890(2) 0.4012(2) 0.08576(15) 0.0221(5) Uani 1 1 d . . .
C47 C 0.5514(2) 0.4057(2) 0.06314(16) 0.0260(5) Uani 1 1 d . . .
H47 H 0.4808 0.3909 0.0039 0.031 Uiso 1 1 calc R . .
C48 C 0.4992(2) 0.36953(19) 0.13743(14) 0.0206(5) Uani 1 1 d . . .
H48 H 0.4624 0.2863 0.1237 0.025 Uiso 1 1 calc R . .
C62 C 0.2543(2) 0.4877(2) 0.09271(16) 0.0275(5) Uani 1 1 d . . .
H62 H 0.3071 0.5569 0.1449 0.033 Uiso 1 1 calc R . .
C42 C 0.8634(3) 0.3942(2) 0.14909(18) 0.0319(6) Uani 1 1 d . . .
H42 H 0.9406 0.4368 0.2054 0.038 Uiso 1 1 calc R . .
C61 C 0.1430(3) 0.4728(2) 0.02353(17) 0.0311(6) Uani 1 1 d . . .
H61 H 0.1202 0.5322 0.0282 0.037 Uiso 1 1 calc R . .
C35 C 0.3684(2) 0.3269(2) 0.39840(16) 0.0246(5) Uani 1 1 d . . .
H35 H 0.3667 0.3131 0.4541 0.029 Uiso 1 1 calc R . .
C45 C 0.6300(3) 0.2648(2) -0.01608(17) 0.0328(6) Uani 1 1 d . . .
H45 H 0.5508 0.2203 -0.0710 0.039 Uiso 1 1 calc R . .
C52 C 0.7921(2) 0.6185(2) 0.43667(16) 0.0256(5) Uani 1 1 d . . .
H52 H 0.7893 0.5483 0.4351 0.031 Uiso 1 1 calc R . .
C56 C 0.7028(3) 0.7257(2) 0.36936(16) 0.0276(5) Uani 1 1 d . . .
H56 H 0.6383 0.7288 0.3214 0.033 Uiso 1 1 calc R . .
C58 C 0.2104(3) 0.3007(2) 0.00875(16) 0.0310(6) Uani 1 1 d . . .
H58 H 0.2334 0.2414 0.0033 0.037 Uiso 1 1 calc R . .
C54 C 0.8986(3) 0.8217(2) 0.51257(17) 0.0324(6) Uani 1 1 d . . .
H54 H 0.9671 0.8893 0.5625 0.039 Uiso 1 1 calc R . .
C53 C 0.8921(3) 0.7180(2) 0.50903(16) 0.0303(6) Uani 1 1 d . . .
H53 H 0.9571 0.7150 0.5568 0.036 Uiso 1 1 calc R . .
C43 C 0.8525(3) 0.3054(2) 0.07969(19) 0.0353(6) Uani 1 1 d . . .
H43 H 0.9243 0.2880 0.0880 0.042 Uiso 1 1 calc R . .
C59 C 0.0987(3) 0.2865(2) -0.06011(17) 0.0346(6) Uani 1 1 d . . .
H59 H 0.0458 0.2176 -0.1125 0.041 Uiso 1 1 calc R . .
C55 C 0.8035(3) 0.8254(2) 0.44214(18) 0.0339(6) Uani 1 1 d . . .
H55 H 0.8073 0.8959 0.4436 0.041 Uiso 1 1 calc R . .
C60 C 0.0643(3) 0.3719(2) -0.05261(17) 0.0322(6) Uani 1 1 d . . .
H60 H -0.0129 0.3618 -0.0993 0.039 Uiso 1 1 calc R . .
C44 C 0.7374(3) 0.2418(2) -0.00174(19) 0.0354(6) Uani 1 1 d . . .
H44 H 0.7320 0.1817 -0.0483 0.042 Uiso 1 1 calc R . .
O31 O 0.48308(15) 0.95990(13) 0.27657(10) 0.0212(3) Uani 1 1 d . . .
O32 O 0.64346(17) 1.09247(14) 0.46324(11) 0.0256(4) Uani 1 1 d . . .
C17 C 0.3935(2) 1.00654(19) 0.28740(15) 0.0197(4) Uani 1 1 d . . .
C25 C 0.2781(2) 0.92936(19) 0.30610(15) 0.0212(5) Uani 1 1 d . . .
C7 C 0.6195(2) 1.15781(19) 0.33926(14) 0.0208(5) Uani 1 1 d . . .
H7 H 0.6462 1.2276 0.3232 0.025 Uiso 1 1 calc R . .
C18 C 0.3568(2) 1.02424(18) 0.19449(15) 0.0204(5) Uani 1 1 d . . .
C19 C 0.6816(2) 1.0275(2) 0.23718(15) 0.0230(5) Uani 1 1 d . . .
C5 C 0.4720(2) 1.05178(18) 0.17351(14) 0.0202(5) Uani 1 1 d . . .
C8 C 0.7232(2) 1.1752(2) 0.43170(15) 0.0240(5) Uani 1 1 d . . .
H8 H 0.8041 1.1705 0.4266 0.029 Uiso 1 1 calc R . .
C9 C 0.7526(2) 1.2849(2) 0.50180(15) 0.0249(5) Uani 1 1 d . . .
C13 C 0.6294(3) 1.3374(2) 0.58706(16) 0.0312(6) Uani 1 1 d . . .
H13 H 0.5523 1.3183 0.6023 0.037 Uiso 1 1 calc R . .
C16 C 0.4911(2) 1.12596(19) 0.36300(14) 0.0198(5) Uani 1 1 d . . .
H16 H 0.4558 1.1807 0.3586 0.024 Uiso 1 1 calc R . .
C6 C 0.5728(2) 1.04911(19) 0.25454(15) 0.0205(5) Uani 1 1 d . . .
C3 C 0.3575(3) 1.0634(2) 0.03240(16) 0.0269(5) Uani 1 1 d . . .
H3 H 0.3556 1.0758 -0.0242 0.032 Uiso 1 1 calc R . .
C15 C 0.5466(2) 1.1320(2) 0.46482(15) 0.0242(5) Uani 1 1 d . . .
H15 H 0.4773 1.0906 0.4877 0.029 Uiso 1 1 calc R . .
C30 C 0.2382(2) 0.8147(2) 0.28292(15) 0.0245(5) Uani 1 1 d . . .
H30 H 0.2856 0.7838 0.2562 0.029 Uiso 1 1 calc R . .
C14 C 0.6389(2) 1.2567(2) 0.52402(15) 0.0243(5) Uani 1 1 d . . .
C28 C 0.0592(2) 0.7892(2) 0.33694(16) 0.0302(6) Uani 1 1 d . . .
H28 H -0.0150 0.7415 0.3481 0.036 Uiso 1 1 calc R . .
C4 C 0.4750(2) 1.07358(19) 0.09317(15) 0.0250(5) Uani 1 1 d . . .
H4 H 0.5536 1.0946 0.0797 0.030 Uiso 1 1 calc R . .
C2 C 0.2438(3) 1.0356(2) 0.05346(16) 0.0286(5) Uani 1 1 d . . .
H2 H 0.1654 1.0291 0.0110 0.034 Uiso 1 1 calc R . .
C10 C 0.8571(3) 1.3942(2) 0.53963(16) 0.0295(5) Uani 1 1 d . . .
H10 H 0.9327 1.4136 0.5226 0.035 Uiso 1 1 calc R . .
C1 C 0.2428(2) 1.01707(19) 0.13606(16) 0.0243(5) Uani 1 1 d . . .
H1 H 0.1658 1.0001 0.1513 0.029 Uiso 1 1 calc R . .
C26 C 0.2068(3) 0.9734(2) 0.34409(17) 0.0286(5) Uani 1 1 d . . .
H26 H 0.2331 1.0518 0.3599 0.034 Uiso 1 1 calc R . .
C29 C 0.1289(3) 0.7447(2) 0.29860(16) 0.0300(6) Uani 1 1 d . . .
H29 H 0.1022 0.6663 0.2829 0.036 Uiso 1 1 calc R . .
C24 C 0.6866(3) 0.9283(2) 0.23815(17) 0.0305(6) Uani 1 1 d . . .
H24 H 0.6200 0.8727 0.2500 0.037 Uiso 1 1 calc R . .
C20 C 0.7808(2) 1.1087(2) 0.22032(16) 0.0290(5) Uani 1 1 d . . .
H20 H 0.7788 1.1770 0.2200 0.035 Uiso 1 1 calc R . .
C27 C 0.0972(3) 0.9029(2) 0.35897(18) 0.0314(6) Uani 1 1 d . . .
H27 H 0.0483 0.9331 0.3844 0.038 Uiso 1 1 calc R . .
C11 C 0.8483(3) 1.4758(2) 0.60398(17) 0.0371(6) Uani 1 1 d . . .
H11 H 0.9197 1.5515 0.6319 0.045 Uiso 1 1 calc R . .
C22 C 0.8870(3) 0.9919(3) 0.20514(18) 0.0410(7) Uani 1 1 d . . .
H22 H 0.9571 0.9799 0.1945 0.049 Uiso 1 1 calc R . .
C21 C 0.8823(3) 1.0902(3) 0.20402(18) 0.0369(6) Uani 1 1 d . . .
H21 H 0.9490 1.1456 0.1920 0.044 Uiso 1 1 calc R . .
C12 C 0.7367(3) 1.4476(2) 0.62747(17) 0.0375(7) Uani 1 1 d . . .
H12 H 0.7331 1.5041 0.6717 0.045 Uiso 1 1 calc R . .
C23 C 0.7886(3) 0.9106(3) 0.22189(19) 0.0412(7) Uani 1 1 d . . .
H23 H 0.7912 0.8426 0.2222 0.049 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
O63 C38 1.442(3) . ?
O63 C49 1.456(3) . ?
O64 C40 1.440(3) . ?
O64 C47 1.452(3) . ?
C49 C57 1.497(3) . ?
C49 C50 1.528(3) . ?
C49 C48 1.564(3) . ?
C51 C52 1.395(3) . ?
C51 C56 1.395(3) . ?
C51 C38 1.494(3) . ?
C38 C37 1.537(3) . ?
C38 C39 1.565(3) . ?
C39 C40 1.553(3) . ?
C39 C48 1.560(3) . ?
C39 H39 1.0000 . ?
C37 C36 1.383(3) . ?
C37 C50 1.395(3) . ?
C41 C42 1.386(4) . ?
C41 C46 1.393(3) . ?
C41 C40 1.520(3) . ?
C46 C45 1.382(3) . ?
C46 C47 1.518(3) . ?
C40 H40 1.0000 . ?
C36 C35 1.401(3) . ?
C36 H36 0.9500 . ?
C50 C33 1.377(3) . ?
C34 C35 1.383(3) . ?
C34 C33 1.404(3) . ?
C34 H34 0.9500 . ?
C33 H33 0.9500 . ?
C57 C58 1.392(3) . ?
C57 C62 1.395(3) . ?
C47 C48 1.555(3) . ?
C47 H47 1.0000 . ?
C48 H48 1.0000 . ?
C62 C61 1.384(3) . ?
C62 H62 0.9500 . ?
C42 C43 1.395(4) . ?
C42 H42 0.9500 . ?
C61 C60 1.388(4) . ?
C61 H61 0.9500 . ?
C35 H35 0.9500 . ?
C45 C44 1.394(4) . ?
C45 H45 0.9500 . ?
C52 C53 1.388(3) . ?
C52 H52 0.9500 . ?
C56 C55 1.394(4) . ?
C56 H56 0.9500 . ?
C58 C59 1.389(4) . ?
C58 H58 0.9500 . ?
C54 C53 1.388(4) . ?
C54 C55 1.391(4) . ?
C54 H54 0.9500 . ?
C53 H53 0.9500 . ?
C43 C44 1.394(4) . ?
C43 H43 0.9500 . ?
C59 C60 1.379(4) . ?
C59 H59 0.9500 . ?
C55 H55 0.9500 . ?
C60 H60 0.9500 . ?
C44 H44 0.9500 . ?
O31 C6 1.450(3) . ?
O31 C17 1.459(3) . ?
O32 C8 1.442(3) . ?
O32 C15 1.445(3) . ?
C17 C25 1.505(3) . ?
C17 C18 1.533(3) . ?
C17 C16 1.550(3) . ?
C25 C30 1.385(3) . ?
C25 C26 1.391(3) . ?
C7 C8 1.550(3) . ?
C7 C6 1.564(3) . ?
C7 C16 1.567(3) . ?
C7 H7 1.0000 . ?
C18 C1 1.373(3) . ?
C18 C5 1.403(3) . ?
C19 C24 1.393(4) . ?
C19 C20 1.395(3) . ?
C19 C6 1.499(3) . ?
C5 C4 1.383(3) . ?
C5 C6 1.530(3) . ?
C8 C9 1.516(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.378(3) . ?
C9 C14 1.398(3) . ?
C13 C14 1.386(3) . ?
C13 C12 1.398(4) . ?
C13 H13 0.9500 . ?
C16 C15 1.555(3) . ?
C16 H16 1.0000 . ?
C3 C2 1.388(3) . ?
C3 C4 1.401(3) . ?
C3 H3 0.9500 . ?
C15 C14 1.519(3) . ?
C15 H15 1.0000 . ?
C30 C29 1.391(3) . ?
C30 H30 0.9500 . ?
C28 C27 1.379(4) . ?
C28 C29 1.381(4) . ?
C28 H28 0.9500 . ?
C4 H4 0.9500 . ?
C2 C1 1.397(3) . ?
C2 H2 0.9500 . ?
C10 C11 1.401(4) . ?
C10 H10 0.9500 . ?
C1 H1 0.9500 . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C29 H29 0.9500 . ?
C24 C23 1.387(4) . ?
C24 H24 0.9500 . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C27 H27 0.9500 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C22 C21 1.380(4) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C12 H12 0.9500 . ?
C23 H23 0.9500 . ?

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 O63 C49 98.07(15) . . ?
C40 O64 C47 96.88(17) . . ?
O63 C49 C57 112.23(18) . . ?
O63 C49 C50 99.89(16) . . ?
C57 C49 C50 115.72(19) . . ?
O63 C49 C48 102.45(17) . . ?
C57 C49 C48 118.61(17) . . ?
C50 C49 C48 105.58(18) . . ?
C52 C51 C56 118.8(2) . . ?
C52 C51 C38 119.8(2) . . ?
C56 C51 C38 121.3(2) . . ?
O63 C38 C51 112.60(18) . . ?
O63 C38 C37 100.18(17) . . ?
C51 C38 C37 117.24(17) . . ?
O63 C38 C39 102.06(16) . . ?
C51 C38 C39 116.94(18) . . ?
C37 C38 C39 105.53(17) . . ?
C40 C39 C48 100.82(16) . . ?
C40 C39 C38 116.12(18) . . ?
C48 C39 C38 102.00(17) . . ?
C40 C39 H39 112.3 . . ?
C48 C39 H39 112.3 . . ?
C38 C39 H39 112.3 . . ?
C36 C37 C50 121.1(2) . . ?
C36 C37 C38 134.3(2) . . ?
C50 C37 C38 104.64(17) . . ?
C42 C41 C46 121.6(2) . . ?
C42 C41 C40 133.9(2) . . ?
C46 C41 C40 104.5(2) . . ?
C45 C46 C41 120.8(2) . . ?
C45 C46 C47 134.3(2) . . ?
C41 C46 C47 104.94(19) . . ?
O64 C40 C41 101.32(18) . . ?
O64 C40 C39 102.81(18) . . ?
C41 C40 C39 105.88(18) . . ?
O64 C40 H40 115.1 . . ?
C41 C40 H40 115.1 . . ?
C39 C40 H40 115.1 . . ?
C37 C36 C35 117.6(2) . . ?
C37 C36 H36 121.2 . . ?
C35 C36 H36 121.2 . . ?
C33 C50 C37 121.68(19) . . ?
C33 C50 C49 133.0(2) . . ?
C37 C50 C49 105.36(19) . . ?
C35 C34 C33 121.1(2) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C50 C33 C34 117.4(2) . . ?
C50 C33 H33 121.3 . . ?
C34 C33 H33 121.3 . . ?
C58 C57 C62 119.1(2) . . ?
C58 C57 C49 120.5(2) . . ?
C62 C57 C49 120.3(2) . . ?
O64 C47 C46 100.74(18) . . ?
O64 C47 C48 101.84(17) . . ?
C46 C47 C48 106.29(18) . . ?
O64 C47 H47 115.4 . . ?
C46 C47 H47 115.4 . . ?
C48 C47 H47 115.4 . . ?
C47 C48 C39 101.56(17) . . ?
C47 C48 C49 116.43(18) . . ?
C39 C48 C49 101.17(16) . . ?
C47 C48 H48 112.2 . . ?
C39 C48 H48 112.2 . . ?
C49 C48 H48 112.2 . . ?
C61 C62 C57 119.9(2) . . ?
C61 C62 H62 120.0 . . ?
C57 C62 H62 120.0 . . ?
C41 C42 C43 117.7(3) . . ?
C41 C42 H42 121.2 . . ?
C43 C42 H42 121.2 . . ?
C62 C61 C60 120.7(3) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C34 C35 C36 121.1(2) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C46 C45 C44 118.0(2) . . ?
C46 C45 H45 121.0 . . ?
C44 C45 H45 121.0 . . ?
C53 C52 C51 120.3(2) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C55 C56 C51 120.7(2) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C59 C58 C57 120.5(2) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C53 C54 C55 119.2(2) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C54 C53 C52 120.9(2) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C44 C43 C42 120.7(2) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C60 C59 C58 120.2(2) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C54 C55 C56 120.1(2) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C59 C60 C61 119.6(2) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C43 C44 C45 121.1(2) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C6 O31 C17 97.52(15) . . ?
C8 O32 C15 96.83(16) . . ?
O31 C17 C25 112.39(17) . . ?
O31 C17 C18 99.88(16) . . ?
C25 C17 C18 115.98(18) . . ?
O31 C17 C16 102.54(17) . . ?
C25 C17 C16 117.56(17) . . ?
C18 C17 C16 106.27(17) . . ?
C30 C25 C26 119.3(2) . . ?
C30 C25 C17 121.4(2) . . ?
C26 C25 C17 119.2(2) . . ?
C8 C7 C6 115.87(19) . . ?
C8 C7 C16 100.87(16) . . ?
C6 C7 C16 101.44(17) . . ?
C8 C7 H7 112.5 . . ?
C6 C7 H7 112.5 . . ?
C16 C7 H7 112.5 . . ?
C1 C18 C5 121.51(19) . . ?
C1 C18 C17 133.47(19) . . ?
C5 C18 C17 105.02(19) . . ?
C24 C19 C20 119.2(2) . . ?
C24 C19 C6 121.5(2) . . ?
C20 C19 C6 119.4(2) . . ?
C4 C5 C18 121.0(2) . . ?
C4 C5 C6 134.3(2) . . ?
C18 C5 C6 104.65(17) . . ?
O32 C8 C9 101.45(17) . . ?
O32 C8 C7 102.97(18) . . ?
C9 C8 C7 105.81(19) . . ?
O32 C8 H8 115.0 . . ?
C9 C8 H8 115.0 . . ?
C7 C8 H8 115.0 . . ?
C10 C9 C14 121.3(2) . . ?
C10 C9 C8 134.3(2) . . ?
C14 C9 C8 104.3(2) . . ?
C14 C13 C12 118.0(2) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C17 C16 C15 116.85(18) . . ?
C17 C16 C7 101.53(16) . . ?
C15 C16 C7 101.13(17) . . ?
C17 C16 H16 112.1 . . ?
C15 C16 H16 112.1 . . ?
C7 C16 H16 112.1 . . ?
O31 C6 C19 112.33(18) . . ?
O31 C6 C5 100.45(17) . . ?
C19 C6 C5 117.80(17) . . ?
O31 C6 C7 102.51(15) . . ?
C19 C6 C7 116.12(19) . . ?
C5 C6 C7 105.48(17) . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
O32 C15 C14 100.70(18) . . ?
O32 C15 C16 102.42(17) . . ?
C14 C15 C16 106.27(18) . . ?
O32 C15 H15 115.2 . . ?
C14 C15 H15 115.2 . . ?
C16 C15 H15 115.2 . . ?
C25 C30 C29 120.3(2) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C13 C14 C9 120.9(2) . . ?
C13 C14 C15 134.4(2) . . ?
C9 C14 C15 104.74(19) . . ?
C27 C28 C29 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C5 C4 C3 117.4(2) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C9 C10 C11 117.9(2) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C18 C1 C2 117.7(2) . . ?
C18 C1 H1 121.1 . . ?
C2 C1 H1 121.1 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C23 C24 C19 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C21 C22 C23 119.7(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?

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 O63 C49 C57 175.93(17) . . . . ?
C38 O63 C49 C50 52.76(18) . . . . ?
C38 O63 C49 C48 -55.76(17) . . . . ?
C49 O63 C38 C51 -178.16(16) . . . . ?
C49 O63 C38 C37 -52.82(17) . . . . ?
C49 O63 C38 C39 55.63(17) . . . . ?
C52 C51 C38 O63 -178.48(18) . . . . ?
C56 C51 C38 O63 2.6(3) . . . . ?
C52 C51 C38 C37 66.1(3) . . . . ?
C56 C51 C38 C37 -112.9(2) . . . . ?
C52 C51 C38 C39 -60.7(3) . . . . ?
C56 C51 C38 C39 120.3(2) . . . . ?
O63 C38 C39 C40 74.6(2) . . . . ?
C51 C38 C39 C40 -48.7(3) . . . . ?
C37 C38 C39 C40 178.87(18) . . . . ?
O63 C38 C39 C48 -33.96(19) . . . . ?
C51 C38 C39 C48 -157.29(18) . . . . ?
C37 C38 C39 C48 70.3(2) . . . . ?
O63 C38 C37 C36 -145.9(2) . . . . ?
C51 C38 C37 C36 -23.8(4) . . . . ?
C39 C38 C37 C36 108.4(3) . . . . ?
O63 C38 C37 C50 32.9(2) . . . . ?
C51 C38 C37 C50 155.0(2) . . . . ?
C39 C38 C37 C50 -72.8(2) . . . . ?
C42 C41 C46 C45 -0.6(3) . . . . ?
C40 C41 C46 C45 -179.5(2) . . . . ?
C42 C41 C46 C47 178.4(2) . . . . ?
C40 C41 C46 C47 -0.5(2) . . . . ?
C47 O64 C40 C41 52.41(19) . . . . ?
C47 O64 C40 C39 -56.95(19) . . . . ?
C42 C41 C40 O64 148.7(3) . . . . ?
C46 C41 C40 O64 -32.7(2) . . . . ?
C42 C41 C40 C39 -104.4(3) . . . . ?
C46 C41 C40 C39 74.2(2) . . . . ?
C48 C39 C40 O64 34.2(2) . . . . ?
C38 C39 C40 O64 -75.0(2) . . . . ?
C48 C39 C40 C41 -71.7(2) . . . . ?
C38 C39 C40 C41 179.10(19) . . . . ?
C50 C37 C36 C35 -1.5(3) . . . . ?
C38 C37 C36 C35 177.1(2) . . . . ?
C36 C37 C50 C33 -0.5(3) . . . . ?
C38 C37 C50 C33 -179.5(2) . . . . ?
C36 C37 C50 C49 179.0(2) . . . . ?
C38 C37 C50 C49 0.0(2) . . . . ?
O63 C49 C50 C33 146.9(2) . . . . ?
C57 C49 C50 C33 26.2(4) . . . . ?
C48 C49 C50 C33 -107.1(3) . . . . ?
O63 C49 C50 C37 -32.5(2) . . . . ?
C57 C49 C50 C37 -153.2(2) . . . . ?
C48 C49 C50 C37 73.5(2) . . . . ?
C37 C50 C33 C34 2.4(3) . . . . ?
C49 C50 C33 C34 -176.9(2) . . . . ?
C35 C34 C33 C50 -2.3(3) . . . . ?
O63 C49 C57 C58 162.68(19) . . . . ?
C50 C49 C57 C58 -83.6(3) . . . . ?
C48 C49 C57 C58 43.4(3) . . . . ?
O63 C49 C57 C62 -21.2(3) . . . . ?
C50 C49 C57 C62 92.6(2) . . . . ?
C48 C49 C57 C62 -140.4(2) . . . . ?
C40 O64 C47 C46 -52.48(18) . . . . ?
C40 O64 C47 C48 56.87(19) . . . . ?
C45 C46 C47 O64 -148.0(2) . . . . ?
C41 C46 C47 O64 33.2(2) . . . . ?
C45 C46 C47 C48 106.1(3) . . . . ?
C41 C46 C47 C48 -72.7(2) . . . . ?
O64 C47 C48 C39 -34.8(2) . . . . ?
C46 C47 C48 C39 70.2(2) . . . . ?
O64 C47 C48 C49 74.0(2) . . . . ?
C46 C47 C48 C49 179.05(18) . . . . ?
C40 C39 C48 C47 0.6(2) . . . . ?
C38 C39 C48 C47 120.51(18) . . . . ?
C40 C39 C48 C49 -119.64(18) . . . . ?
C38 C39 C48 C49 0.3(2) . . . . ?
O63 C49 C48 C47 -75.9(2) . . . . ?
C57 C49 C48 C47 48.3(3) . . . . ?
C50 C49 C48 C47 179.98(19) . . . . ?
O63 C49 C48 C39 33.16(19) . . . . ?
C57 C49 C48 C39 157.34(18) . . . . ?
C50 C49 C48 C39 -71.0(2) . . . . ?
C58 C57 C62 C61 0.1(3) . . . . ?
C49 C57 C62 C61 -176.1(2) . . . . ?
C46 C41 C42 C43 1.9(3) . . . . ?
C40 C41 C42 C43 -179.6(2) . . . . ?
C57 C62 C61 C60 0.6(3) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C37 C36 C35 C34 1.6(3) . . . . ?
C41 C46 C45 C44 -1.1(3) . . . . ?
C47 C46 C45 C44 -179.7(2) . . . . ?
C56 C51 C52 C53 0.8(3) . . . . ?
C38 C51 C52 C53 -178.13(19) . . . . ?
C52 C51 C56 C55 -0.8(3) . . . . ?
C38 C51 C56 C55 178.2(2) . . . . ?
C62 C57 C58 C59 -0.3(3) . . . . ?
C49 C57 C58 C59 175.9(2) . . . . ?
C55 C54 C53 C52 -0.3(3) . . . . ?
C51 C52 C53 C54 -0.3(3) . . . . ?
C41 C42 C43 C44 -1.5(4) . . . . ?
C57 C58 C59 C60 -0.2(4) . . . . ?
C53 C54 C55 C56 0.4(4) . . . . ?
C51 C56 C55 C54 0.2(4) . . . . ?
C58 C59 C60 C61 0.8(4) . . . . ?
C62 C61 C60 C59 -1.0(4) . . . . ?
C42 C43 C44 C45 -0.2(4) . . . . ?
C46 C45 C44 C43 1.5(4) . . . . ?
C6 O31 C17 C25 176.66(17) . . . . ?
C6 O31 C17 C18 53.11(18) . . . . ?
C6 O31 C17 C16 -56.17(17) . . . . ?
O31 C17 C25 C30 -20.9(3) . . . . ?
C18 C17 C25 C30 93.1(3) . . . . ?
C16 C17 C25 C30 -139.6(2) . . . . ?
O31 C17 C25 C26 161.6(2) . . . . ?
C18 C17 C25 C26 -84.3(3) . . . . ?
C16 C17 C25 C26 43.0(3) . . . . ?
O31 C17 C18 C1 146.3(2) . . . . ?
C25 C17 C18 C1 25.3(3) . . . . ?
C16 C17 C18 C1 -107.4(3) . . . . ?
O31 C17 C18 C5 -33.1(2) . . . . ?
C25 C17 C18 C5 -154.09(19) . . . . ?
C16 C17 C18 C5 73.2(2) . . . . ?
C1 C18 C5 C4 0.5(3) . . . . ?
C17 C18 C5 C4 179.9(2) . . . . ?
C1 C18 C5 C6 -179.3(2) . . . . ?
C17 C18 C5 C6 0.2(2) . . . . ?
C15 O32 C8 C9 52.60(19) . . . . ?
C15 O32 C8 C7 -56.79(19) . . . . ?
C6 C7 C8 O32 -74.3(2) . . . . ?
C16 C7 C8 O32 34.3(2) . . . . ?
C6 C7 C8 C9 179.67(18) . . . . ?
C16 C7 C8 C9 -71.8(2) . . . . ?
O32 C8 C9 C10 150.1(3) . . . . ?
C7 C8 C9 C10 -102.8(3) . . . . ?
O32 C8 C9 C14 -32.4(2) . . . . ?
C7 C8 C9 C14 74.8(2) . . . . ?
O31 C17 C16 C15 -74.5(2) . . . . ?
C25 C17 C16 C15 49.3(3) . . . . ?
C18 C17 C16 C15 -178.83(18) . . . . ?
O31 C17 C16 C7 34.44(19) . . . . ?
C25 C17 C16 C7 158.24(19) . . . . ?
C18 C17 C16 C7 -69.9(2) . . . . ?
C8 C7 C16 C17 -120.36(18) . . . . ?
C6 C7 C16 C17 -0.9(2) . . . . ?
C8 C7 C16 C15 0.3(2) . . . . ?
C6 C7 C16 C15 119.77(18) . . . . ?
C17 O31 C6 C19 -179.32(17) . . . . ?
C17 O31 C6 C5 -53.28(17) . . . . ?
C17 O31 C6 C7 55.32(18) . . . . ?
C24 C19 C6 O31 3.2(3) . . . . ?
C20 C19 C6 O31 -176.36(19) . . . . ?
C24 C19 C6 C5 -112.8(2) . . . . ?
C20 C19 C6 C5 67.7(3) . . . . ?
C24 C19 C6 C7 120.7(2) . . . . ?
C20 C19 C6 C7 -58.8(3) . . . . ?
C4 C5 C6 O31 -146.6(2) . . . . ?
C18 C5 C6 O31 33.1(2) . . . . ?
C4 C5 C6 C19 -24.3(4) . . . . ?
C18 C5 C6 C19 155.4(2) . . . . ?
C4 C5 C6 C7 107.1(3) . . . . ?
C18 C5 C6 C7 -73.1(2) . . . . ?
C8 C7 C6 O31 75.0(2) . . . . ?
C16 C7 C6 O31 -33.1(2) . . . . ?
C8 C7 C6 C19 -47.8(3) . . . . ?
C16 C7 C6 C19 -155.96(18) . . . . ?
C8 C7 C6 C5 179.78(18) . . . . ?
C16 C7 C6 C5 71.61(19) . . . . ?
C8 O32 C15 C14 -52.80(18) . . . . ?
C8 O32 C15 C16 56.69(19) . . . . ?
C17 C16 C15 O32 74.5(2) . . . . ?
C7 C16 C15 O32 -34.6(2) . . . . ?
C17 C16 C15 C14 179.75(19) . . . . ?
C7 C16 C15 C14 70.6(2) . . . . ?
C26 C25 C30 C29 -0.8(3) . . . . ?
C17 C25 C30 C29 -178.2(2) . . . . ?
C12 C13 C14 C9 0.1(4) . . . . ?
C12 C13 C14 C15 -178.4(2) . . . . ?
C10 C9 C14 C13 -1.9(4) . . . . ?
C8 C9 C14 C13 -179.8(2) . . . . ?
C10 C9 C14 C15 177.1(2) . . . . ?
C8 C9 C14 C15 -0.9(2) . . . . ?
O32 C15 C14 C13 -147.6(3) . . . . ?
C16 C15 C14 C13 106.0(3) . . . . ?
O32 C15 C14 C9 33.7(2) . . . . ?
C16 C15 C14 C9 -72.7(2) . . . . ?
C18 C5 C4 C3 -2.0(3) . . . . ?
C6 C5 C4 C3 177.6(2) . . . . ?
C2 C3 C4 C5 1.7(3) . . . . ?
C4 C3 C2 C1 0.1(4) . . . . ?
C14 C9 C10 C11 2.3(3) . . . . ?
C8 C9 C10 C11 179.5(2) . . . . ?
C5 C18 C1 C2 1.4(3) . . . . ?
C17 C18 C1 C2 -177.8(2) . . . . ?
C3 C2 C1 C18 -1.7(3) . . . . ?
C30 C25 C26 C27 0.3(4) . . . . ?
C17 C25 C26 C27 177.8(2) . . . . ?
C27 C28 C29 C30 0.6(4) . . . . ?
C25 C30 C29 C28 0.3(3) . . . . ?
C20 C19 C24 C23 -0.4(4) . . . . ?
C6 C19 C24 C23 -180.0(2) . . . . ?
C24 C19 C20 C21 0.5(3) . . . . ?
C6 C19 C20 C21 -179.9(2) . . . . ?
C29 C28 C27 C26 -1.0(4) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C23 C22 C21 C20 0.6(4) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C14 C13 C12 C11 1.1(4) . . . . ?
C19 C24 C23 C22 0.4(4) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_C30H22O2_anti-endo
_database_code_depnum_ccdc_archive 'CCDC 1041151'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        anti-endo_2Ph
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H22 O2'
_chemical_formula_sum            'C30 H22 O2'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      173(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         414.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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 0.0492 0.0322 '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'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

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

_cell_length_a                   10.4480(2)
_cell_length_b                   12.7886(2)
_cell_length_c                   16.6149(3)
_cell_angle_alpha                84.8320(10)
_cell_angle_beta                 71.7710(10)
_cell_angle_gamma                84.1800(10)
_cell_volume                     2093.72(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    24713
_cell_measurement_theta_min      3.48
_cell_measurement_theta_max      68.25
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.9289
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_process_details   'abscor Higashi RIGAKU'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'rotaing anode x-ray'
_diffrn_source_type              rigaku
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24713
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.48
_diffrn_reflns_theta_max         68.25
_reflns_number_total             7524
_reflns_number_gt                5681
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       RAPID-AUTO
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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)+(0.0708P)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         7524
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1373
_refine_ls_wR_factor_gt          0.1267
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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 0.45610(11) 0.64903(9) 0.05685(6) 0.0293(3) Uani 1 1 d . . .
O3 O 0.98544(11) 0.86536(9) -0.56475(6) 0.0289(3) Uani 1 1 d . . .
O4 O 0.67591(11) 0.80917(9) -0.36516(7) 0.0339(3) Uani 1 1 d . . .
O2 O 0.30866(12) 0.72761(9) -0.13084(7) 0.0323(3) Uani 1 1 d . . .
C2 C 0.42026(18) 0.91186(14) -0.03747(10) 0.0310(4) Uani 1 1 d . . .
H2 H 0.5039 0.9382 -0.0703 0.037 Uiso 1 1 calc R . .
C37 C 0.84015(16) 0.87891(14) -0.55771(10) 0.0272(4) Uani 1 1 d . . .
C3 C 0.30076(18) 0.97806(14) -0.01515(11) 0.0343(4) Uani 1 1 d . . .
H3 H 0.3034 1.0509 -0.0323 0.041 Uiso 1 1 calc R . .
C15 C 0.26686(17) 0.62438(13) -0.09504(10) 0.0299(4) Uani 1 1 d . . .
H15 H 0.1674 0.6208 -0.0674 0.036 Uiso 1 1 calc R . .
C35 C 0.71900(17) 0.70759(14) -0.56344(10) 0.0312(4) Uani 1 1 d . . .
H35 H 0.6623 0.7403 -0.5948 0.037 Uiso 1 1 calc R . .
C38 C 0.82019(17) 0.93743(14) -0.63634(10) 0.0290(4) Uani 1 1 d . . .
C7 C 0.31977(16) 0.64928(13) 0.04992(10) 0.0275(4) Uani 1 1 d . . .
C31 C 0.88934(16) 0.71653(13) -0.49485(9) 0.0260(4) Uani 1 1 d . . .
C33 C 0.79677(17) 0.55301(15) -0.49125(10) 0.0339(4) Uani 1 1 d . . .
H33 H 0.7931 0.4800 -0.4748 0.041 Uiso 1 1 calc R . .
C60 C 1.22574(17) 0.77195(13) -0.54026(10) 0.0313(4) Uani 1 1 d . . .
H60 H 1.2235 0.8017 -0.5943 0.038 Uiso 1 1 calc R . .
C32 C 0.88475(17) 0.61153(14) -0.46844(10) 0.0303(4) Uani 1 1 d . . .
H32 H 0.9398 0.5796 -0.4356 0.036 Uiso 1 1 calc R . .
C59 C 1.34800(18) 0.73421(14) -0.52821(11) 0.0362(4) Uani 1 1 d . . .
H59 H 1.4292 0.7393 -0.5741 0.043 Uiso 1 1 calc R . .
C25 C 0.65852(17) 0.73073(13) -0.03249(10) 0.0285(4) Uani 1 1 d . . .
C54 C 0.97234(16) 0.80320(13) -0.48485(9) 0.0269(4) Uani 1 1 d . . .
C5 C 0.17133(17) 0.83194(14) 0.05710(10) 0.0311(4) Uani 1 1 d . . .
H5 H 0.0876 0.8047 0.0885 0.037 Uiso 1 1 calc R . .
C16 C 0.32738(18) 0.55965(14) -0.17217(10) 0.0302(4) Uani 1 1 d . . .
C14 C 0.35467(16) 0.59497(14) -0.03552(10) 0.0270(4) Uani 1 1 d . . .
H14 H 0.3688 0.5168 -0.0266 0.032 Uiso 1 1 calc R . .
C6 C 0.28902(17) 0.76713(13) 0.03527(10) 0.0279(4) Uani 1 1 d . . .
C34 C 0.71483(17) 0.60072(15) -0.53767(11) 0.0337(4) Uani 1 1 d . . .
H34 H 0.6549 0.5601 -0.5522 0.040 Uiso 1 1 calc R . .
C21 C 0.44623(18) 0.60636(14) -0.21780(10) 0.0315(4) Uani 1 1 d . . .
C1 C 0.41177(17) 0.80723(14) -0.01002(10) 0.0271(4) Uani 1 1 d . . .
C36 C 0.80791(16) 0.76441(13) -0.54205(9) 0.0271(4) Uani 1 1 d . . .
C40 C 0.8501(2) 0.94046(17) -0.78677(11) 0.0457(5) Uani 1 1 d . . .
H40 H 0.8824 0.9063 -0.8386 0.055 Uiso 1 1 calc R . .
C42 C 0.7385(2) 1.08887(15) -0.70972(11) 0.0419(5) Uani 1 1 d . . .
H42 H 0.6942 1.1577 -0.7080 0.050 Uiso 1 1 calc R . .
C55 C 1.10699(16) 0.76633(13) -0.47366(10) 0.0278(4) Uani 1 1 d . . .
C45 C 0.64337(17) 0.90747(14) -0.40873(10) 0.0317(4) Uani 1 1 d . . .
H45 H 0.5692 0.9059 -0.4346 0.038 Uiso 1 1 calc R . .
C29 C 0.84234(19) 0.73709(15) 0.02507(12) 0.0422(5) Uani 1 1 d . . .
H29 H 0.8766 0.7269 0.0721 0.051 Uiso 1 1 calc R . .
C44 C 0.78345(16) 0.93380(14) -0.47208(10) 0.0285(4) Uani 1 1 d . . .
H44 H 0.7893 1.0117 -0.4818 0.034 Uiso 1 1 calc R . .
C58 C 1.35347(18) 0.68941(14) -0.45053(12) 0.0375(4) Uani 1 1 d . . .
H58 H 1.4378 0.6639 -0.4430 0.045 Uiso 1 1 calc R . .
C46 C 0.61504(17) 0.98192(14) -0.33825(10) 0.0310(4) Uani 1 1 d . . .
C24 C 0.51438(16) 0.71216(13) -0.02182(9) 0.0268(4) Uani 1 1 d . . .
C56 C 1.11293(18) 0.72009(14) -0.39501(11) 0.0334(4) Uani 1 1 d . . .
H56 H 1.0321 0.7149 -0.3489 0.040 Uiso 1 1 calc R . .
C4 C 0.17853(18) 0.93862(15) 0.03176(11) 0.0361(4) Uani 1 1 d . . .
H4 H 0.0989 0.9849 0.0468 0.043 Uiso 1 1 calc R . .
C26 C 0.74266(18) 0.76490(16) -0.11097(11) 0.0388(5) Uani 1 1 d . . .
H26 H 0.7091 0.7743 -0.1583 0.047 Uiso 1 1 calc R . .
C30 C 0.70958(18) 0.71717(14) 0.03586(11) 0.0355(4) Uani 1 1 d . . .
H30 H 0.6534 0.6942 0.0902 0.043 Uiso 1 1 calc R . .
C43 C 0.75511(19) 1.03730(15) -0.63563(11) 0.0375(5) Uani 1 1 d . . .
H43 H 0.7212 1.0713 -0.5838 0.045 Uiso 1 1 calc R . .
C52 C 0.78031(17) 0.84699(14) -0.33769(10) 0.0314(4) Uani 1 1 d . . .
H52 H 0.8196 0.7950 -0.3014 0.038 Uiso 1 1 calc R . .
C13 C 0.14452(18) 0.52085(15) 0.12451(11) 0.0359(4) Uani 1 1 d . . .
H13 H 0.1560 0.4920 0.0718 0.043 Uiso 1 1 calc R . .
C22 C 0.45185(17) 0.69607(14) -0.16606(10) 0.0310(4) Uani 1 1 d . . .
H22 H 0.5093 0.7534 -0.1981 0.037 Uiso 1 1 calc R . .
C23 C 0.48969(16) 0.64327(14) -0.08787(10) 0.0277(4) Uani 1 1 d . . .
H23 H 0.5645 0.5867 -0.1054 0.033 Uiso 1 1 calc R . .
C51 C 0.70701(17) 0.94607(14) -0.29447(10) 0.0312(4) Uani 1 1 d . . .
C49 C 0.6311(2) 1.09136(15) -0.20701(11) 0.0426(5) Uani 1 1 d . . .
H49 H 0.6367 1.1302 -0.1623 0.051 Uiso 1 1 calc R . .
C53 C 0.88174(17) 0.88452(14) -0.42222(10) 0.0283(4) Uani 1 1 d . . .
H53 H 0.9369 0.9391 -0.4130 0.034 Uiso 1 1 calc R . .
C50 C 0.71937(19) 1.00198(15) -0.23036(11) 0.0388(5) Uani 1 1 d . . .
H50 H 0.7858 0.9803 -0.2030 0.047 Uiso 1 1 calc R . .
C11 C 0.0301(2) 0.52485(17) 0.27407(12) 0.0449(5) Uani 1 1 d . . .
H11 H -0.0371 0.5005 0.3235 0.054 Uiso 1 1 calc R . .
C8 C 0.22419(17) 0.59914(14) 0.12829(10) 0.0310(4) Uani 1 1 d . . .
C39 C 0.86791(19) 0.88946(16) -0.71322(11) 0.0416(5) Uani 1 1 d . . .
H39 H 0.9132 0.8210 -0.7154 0.050 Uiso 1 1 calc R . .
C17 C 0.29230(19) 0.47046(14) -0.19863(11) 0.0370(5) Uani 1 1 d . . .
H17 H 0.2118 0.4385 -0.1673 0.044 Uiso 1 1 calc R . .
C47 C 0.52767(18) 1.07014(15) -0.31528(11) 0.0368(5) Uani 1 1 d . . .
H47 H 0.4639 1.0934 -0.3444 0.044 Uiso 1 1 calc R . .
C12 C 0.04745(18) 0.48388(16) 0.19749(12) 0.0418(5) Uani 1 1 d . . .
H12 H -0.0068 0.4302 0.1941 0.050 Uiso 1 1 calc R . .
C48 C 0.5359(2) 1.12438(15) -0.24773(11) 0.0416(5) Uani 1 1 d . . .
H48 H 0.4755 1.1844 -0.2297 0.050 Uiso 1 1 calc R . .
C57 C 1.23559(18) 0.68191(14) -0.38385(11) 0.0366(5) Uani 1 1 d . . .
H57 H 1.2385 0.6506 -0.3303 0.044 Uiso 1 1 calc R . .
C28 C 0.92486(19) 0.77146(15) -0.05325(12) 0.0398(5) Uani 1 1 d . . .
H28 H 1.0154 0.7853 -0.0602 0.048 Uiso 1 1 calc R . .
C20 C 0.53249(19) 0.56475(16) -0.29073(10) 0.0396(5) Uani 1 1 d . . .
H20 H 0.6137 0.5961 -0.3214 0.048 Uiso 1 1 calc R . .
C27 C 0.87458(18) 0.78558(15) -0.12167(12) 0.0412(5) Uani 1 1 d . . .
H27 H 0.9306 0.8094 -0.1758 0.049 Uiso 1 1 calc R . .
C41 C 0.78579(19) 1.04049(16) -0.78515(11) 0.0406(5) Uani 1 1 d . . .
H41 H 0.7744 1.0755 -0.8357 0.049 Uiso 1 1 calc R . .
C19 C 0.4967(2) 0.47520(16) -0.31800(12) 0.0452(5) Uani 1 1 d . . .
H19 H 0.5541 0.4454 -0.3684 0.054 Uiso 1 1 calc R . .
C18 C 0.3788(2) 0.42898(16) -0.27270(11) 0.0435(5) Uani 1 1 d . . .
H18 H 0.3566 0.3679 -0.2926 0.052 Uiso 1 1 calc R . .
C9 C 0.2076(2) 0.63843(16) 0.20654(11) 0.0431(5) Uani 1 1 d . . .
H9 H 0.2631 0.6910 0.2105 0.052 Uiso 1 1 calc R . .
C10 C 0.1108(2) 0.60158(17) 0.27896(11) 0.0499(6) Uani 1 1 d . . .
H10 H 0.1001 0.6293 0.3321 0.060 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
O1 C24 1.4637(18) . ?
O1 C7 1.4642(18) . ?
O3 C54 1.4599(17) . ?
O3 C37 1.4790(18) . ?
O4 C52 1.4458(19) . ?
O4 C45 1.4571(19) . ?
O2 C15 1.449(2) . ?
O2 C22 1.4546(18) . ?
C2 C1 1.377(2) . ?
C2 C3 1.402(2) . ?
C2 H2 0.9500 . ?
C37 C38 1.508(2) . ?
C37 C36 1.517(2) . ?
C37 C44 1.561(2) . ?
C3 C4 1.389(2) . ?
C3 H3 0.9500 . ?
C15 C16 1.518(2) . ?
C15 C14 1.547(2) . ?
C15 H15 1.0000 . ?
C35 C36 1.381(2) . ?
C35 C34 1.396(2) . ?
C35 H35 0.9500 . ?
C38 C43 1.384(2) . ?
C38 C39 1.392(2) . ?
C7 C8 1.507(2) . ?
C7 C6 1.523(2) . ?
C7 C14 1.560(2) . ?
C31 C32 1.375(2) . ?
C31 C36 1.393(2) . ?
C31 C54 1.525(2) . ?
C33 C34 1.387(2) . ?
C33 C32 1.399(2) . ?
C33 H33 0.9500 . ?
C60 C55 1.383(2) . ?
C60 C59 1.386(2) . ?
C60 H60 0.9500 . ?
C32 H32 0.9500 . ?
C59 C58 1.380(2) . ?
C59 H59 0.9500 . ?
C25 C26 1.386(2) . ?
C25 C30 1.389(2) . ?
C25 C24 1.501(2) . ?
C54 C55 1.500(2) . ?
C54 C53 1.562(2) . ?
C5 C6 1.378(2) . ?
C5 C4 1.393(2) . ?
C5 H5 0.9500 . ?
C16 C17 1.380(2) . ?
C16 C21 1.398(2) . ?
C14 C23 1.562(2) . ?
C14 H14 1.0000 . ?
C6 C1 1.391(2) . ?
C34 H34 0.9500 . ?
C21 C20 1.378(2) . ?
C21 C22 1.510(2) . ?
C1 C24 1.521(2) . ?
C40 C41 1.382(2) . ?
C40 C39 1.388(2) . ?
C40 H40 0.9500 . ?
C42 C41 1.374(2) . ?
C42 C43 1.395(2) . ?
C42 H42 0.9500 . ?
C55 C56 1.402(2) . ?
C45 C46 1.514(2) . ?
C45 C44 1.561(2) . ?
C45 H45 1.0000 . ?
C29 C28 1.379(3) . ?
C29 C30 1.389(2) . ?
C29 H29 0.9500 . ?
C44 C53 1.564(2) . ?
C44 H44 1.0000 . ?
C58 C57 1.380(2) . ?
C58 H58 0.9500 . ?
C46 C47 1.379(2) . ?
C46 C51 1.397(2) . ?
C24 C23 1.563(2) . ?
C56 C57 1.386(2) . ?
C56 H56 0.9500 . ?
C4 H4 0.9500 . ?
C26 C27 1.383(2) . ?
C26 H26 0.9500 . ?
C30 H30 0.9500 . ?
C43 H43 0.9500 . ?
C52 C51 1.527(2) . ?
C52 C53 1.541(2) . ?
C52 H52 1.0000 . ?
C13 C8 1.383(2) . ?
C13 C12 1.395(2) . ?
C13 H13 0.9500 . ?
C22 C23 1.552(2) . ?
C22 H22 1.0000 . ?
C23 H23 1.0000 . ?
C51 C50 1.380(2) . ?
C49 C48 1.382(3) . ?
C49 C50 1.396(2) . ?
C49 H49 0.9500 . ?
C53 H53 1.0000 . ?
C50 H50 0.9500 . ?
C11 C12 1.372(3) . ?
C11 C10 1.380(3) . ?
C11 H11 0.9500 . ?
C8 C9 1.390(2) . ?
C39 H39 0.9500 . ?
C17 C18 1.392(2) . ?
C17 H17 0.9500 . ?
C47 C48 1.400(2) . ?
C47 H47 0.9500 . ?
C12 H12 0.9500 . ?
C48 H48 0.9500 . ?
C57 H57 0.9500 . ?
C28 C27 1.385(2) . ?
C28 H28 0.9500 . ?
C20 C19 1.394(3) . ?
C20 H20 0.9500 . ?
C27 H27 0.9500 . ?
C41 H41 0.9500 . ?
C19 C18 1.386(3) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C9 C10 1.388(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?

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
C24 O1 C7 97.48(11) . . ?
C54 O3 C37 97.39(11) . . ?
C52 O4 C45 96.71(12) . . ?
C15 O2 C22 96.68(12) . . ?
C1 C2 C3 117.44(16) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
O3 C37 C38 110.33(13) . . ?
O3 C37 C36 99.24(12) . . ?
C38 C37 C36 117.31(14) . . ?
O3 C37 C44 100.00(12) . . ?
C38 C37 C44 118.07(14) . . ?
C36 C37 C44 108.81(13) . . ?
C4 C3 C2 120.92(17) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
O2 C15 C16 100.66(13) . . ?
O2 C15 C14 102.26(13) . . ?
C16 C15 C14 106.82(13) . . ?
O2 C15 H15 115.1 . . ?
C16 C15 H15 115.1 . . ?
C14 C15 H15 115.1 . . ?
C36 C35 C34 118.15(16) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
C43 C38 C39 118.01(16) . . ?
C43 C38 C37 122.83(15) . . ?
C39 C38 C37 119.15(16) . . ?
O1 C7 C8 111.98(13) . . ?
O1 C7 C6 99.73(13) . . ?
C8 C7 C6 114.69(14) . . ?
O1 C7 C14 99.28(12) . . ?
C8 C7 C14 118.68(14) . . ?
C6 C7 C14 109.76(13) . . ?
C32 C31 C36 121.42(16) . . ?
C32 C31 C54 133.36(15) . . ?
C36 C31 C54 105.22(14) . . ?
C34 C33 C32 120.52(17) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C55 C60 C59 120.11(16) . . ?
C55 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C31 C32 C33 118.14(16) . . ?
C31 C32 H32 120.9 . . ?
C33 C32 H32 120.9 . . ?
C58 C59 C60 120.95(17) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 H59 119.5 . . ?
C26 C25 C30 118.52(16) . . ?
C26 C25 C24 120.26(15) . . ?
C30 C25 C24 121.19(15) . . ?
O3 C54 C55 112.24(13) . . ?
O3 C54 C31 100.11(12) . . ?
C55 C54 C31 115.36(14) . . ?
O3 C54 C53 99.04(12) . . ?
C55 C54 C53 116.88(14) . . ?
C31 C54 C53 110.71(13) . . ?
C6 C5 C4 118.13(16) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C17 C16 C21 121.18(17) . . ?
C17 C16 C15 134.09(17) . . ?
C21 C16 C15 104.64(15) . . ?
C15 C14 C7 119.69(13) . . ?
C15 C14 C23 101.38(12) . . ?
C7 C14 C23 101.68(13) . . ?
C15 C14 H14 111.0 . . ?
C7 C14 H14 111.0 . . ?
C23 C14 H14 111.0 . . ?
C5 C6 C1 120.95(16) . . ?
C5 C6 C7 132.93(16) . . ?
C1 C6 C7 106.12(14) . . ?
C33 C34 C35 120.99(17) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C20 C21 C16 121.08(17) . . ?
C20 C21 C22 133.91(17) . . ?
C16 C21 C22 104.89(15) . . ?
C2 C1 C6 121.70(16) . . ?
C2 C1 C24 133.45(16) . . ?
C6 C1 C24 104.77(14) . . ?
C35 C36 C31 120.76(16) . . ?
C35 C36 C37 133.37(15) . . ?
C31 C36 C37 105.86(14) . . ?
C41 C40 C39 120.51(18) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C41 C42 C43 120.22(17) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C60 C55 C56 118.74(15) . . ?
C60 C55 C54 121.70(15) . . ?
C56 C55 C54 119.48(14) . . ?
O4 C45 C46 100.24(12) . . ?
O4 C45 C44 102.76(12) . . ?
C46 C45 C44 105.60(14) . . ?
O4 C45 H45 115.4 . . ?
C46 C45 H45 115.4 . . ?
C44 C45 H45 115.4 . . ?
C28 C29 C30 120.61(17) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C45 C44 C37 120.09(14) . . ?
C45 C44 C53 101.49(12) . . ?
C37 C44 C53 102.16(12) . . ?
C45 C44 H44 110.7 . . ?
C37 C44 H44 110.7 . . ?
C53 C44 H44 110.7 . . ?
C59 C58 C57 119.57(17) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C47 C46 C51 121.25(16) . . ?
C47 C46 C45 134.02(16) . . ?
C51 C46 C45 104.68(15) . . ?
O1 C24 C25 111.01(12) . . ?
O1 C24 C1 100.52(12) . . ?
C25 C24 C1 117.78(15) . . ?
O1 C24 C23 100.34(12) . . ?
C25 C24 C23 116.74(13) . . ?
C1 C24 C23 107.86(12) . . ?
C57 C56 C55 120.66(16) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C3 C4 C5 120.81(17) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C27 C26 C25 121.24(17) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C29 C30 C25 120.31(17) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C38 C43 C42 121.15(17) . . ?
C38 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
O4 C52 C51 101.15(13) . . ?
O4 C52 C53 102.51(12) . . ?
C51 C52 C53 106.49(14) . . ?
O4 C52 H52 115.0 . . ?
C51 C52 H52 115.0 . . ?
C53 C52 H52 115.0 . . ?
C8 C13 C12 120.58(17) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
O2 C22 C21 100.66(13) . . ?
O2 C22 C23 103.03(12) . . ?
C21 C22 C23 105.32(14) . . ?
O2 C22 H22 115.3 . . ?
C21 C22 H22 115.3 . . ?
C23 C22 H22 115.3 . . ?
C22 C23 C14 101.19(13) . . ?
C22 C23 C24 120.38(14) . . ?
C14 C23 C24 101.86(12) . . ?
C22 C23 H23 110.8 . . ?
C14 C23 H23 110.8 . . ?
C24 C23 H23 110.8 . . ?
C50 C51 C46 120.81(17) . . ?
C50 C51 C52 134.42(16) . . ?
C46 C51 C52 104.69(15) . . ?
C48 C49 C50 121.28(18) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C52 C53 C54 120.60(14) . . ?
C52 C53 C44 100.92(13) . . ?
C54 C53 C44 101.55(12) . . ?
C52 C53 H53 110.9 . . ?
C54 C53 H53 110.9 . . ?
C44 C53 H53 110.9 . . ?
C51 C50 C49 117.94(18) . . ?
C51 C50 H50 121.0 . . ?
C49 C50 H50 121.0 . . ?
C12 C11 C10 119.72(18) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C8 C9 118.62(16) . . ?
C13 C8 C7 122.31(15) . . ?
C9 C8 C7 118.87(16) . . ?
C40 C39 C38 120.78(18) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C16 C17 C18 117.75(18) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
C46 C47 C48 117.97(17) . . ?
C46 C47 H47 121.0 . . ?
C48 C47 H47 121.0 . . ?
C11 C12 C13 120.24(19) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C49 C48 C47 120.59(18) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C58 C57 C56 119.97(16) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C29 C28 C27 119.45(17) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C21 C20 C19 117.87(19) . . ?
C21 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
C26 C27 C28 119.86(17) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C42 C41 C40 119.32(16) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C18 C19 C20 120.99(18) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C18 C17 121.13(18) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C10 C9 C8 120.61(19) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.20(18) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?

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
C54 O3 C37 C38 -176.81(13) . . . . ?
C54 O3 C37 C36 -53.02(13) . . . . ?
C54 O3 C37 C44 58.10(13) . . . . ?
C1 C2 C3 C4 -1.0(2) . . . . ?
C22 O2 C15 C16 -52.89(13) . . . . ?
C22 O2 C15 C14 57.12(13) . . . . ?
O3 C37 C38 C43 -113.53(18) . . . . ?
C36 C37 C38 C43 133.88(18) . . . . ?
C44 C37 C38 C43 0.5(3) . . . . ?
O3 C37 C38 C39 67.0(2) . . . . ?
C36 C37 C38 C39 -45.6(2) . . . . ?
C44 C37 C38 C39 -178.97(16) . . . . ?
C24 O1 C7 C8 -173.62(14) . . . . ?
C24 O1 C7 C6 -51.87(13) . . . . ?
C24 O1 C7 C14 60.19(13) . . . . ?
C36 C31 C32 C33 0.8(2) . . . . ?
C54 C31 C32 C33 -178.28(16) . . . . ?
C34 C33 C32 C31 -1.3(2) . . . . ?
C55 C60 C59 C58 0.9(3) . . . . ?
C37 O3 C54 C55 175.27(13) . . . . ?
C37 O3 C54 C31 52.38(13) . . . . ?
C37 O3 C54 C53 -60.70(13) . . . . ?
C32 C31 C54 O3 147.07(17) . . . . ?
C36 C31 C54 O3 -32.13(15) . . . . ?
C32 C31 C54 C55 26.4(2) . . . . ?
C36 C31 C54 C55 -152.80(13) . . . . ?
C32 C31 C54 C53 -109.2(2) . . . . ?
C36 C31 C54 C53 71.64(16) . . . . ?
O2 C15 C16 C17 -150.57(18) . . . . ?
C14 C15 C16 C17 103.0(2) . . . . ?
O2 C15 C16 C21 33.15(16) . . . . ?
C14 C15 C16 C21 -73.26(16) . . . . ?
O2 C15 C14 C7 74.08(17) . . . . ?
C16 C15 C14 C7 179.35(14) . . . . ?
O2 C15 C14 C23 -36.56(15) . . . . ?
C16 C15 C14 C23 68.72(16) . . . . ?
O1 C7 C14 C15 -148.53(14) . . . . ?
C8 C7 C14 C15 90.02(19) . . . . ?
C6 C7 C14 C15 -44.6(2) . . . . ?
O1 C7 C14 C23 -38.06(14) . . . . ?
C8 C7 C14 C23 -159.51(14) . . . . ?
C6 C7 C14 C23 65.87(15) . . . . ?
C4 C5 C6 C1 0.6(2) . . . . ?
C4 C5 C6 C7 -178.73(16) . . . . ?
O1 C7 C6 C5 -147.96(17) . . . . ?
C8 C7 C6 C5 -28.2(3) . . . . ?
C14 C7 C6 C5 108.42(19) . . . . ?
O1 C7 C6 C1 32.61(15) . . . . ?
C8 C7 C6 C1 152.39(14) . . . . ?
C14 C7 C6 C1 -71.02(16) . . . . ?
C32 C33 C34 C35 0.7(3) . . . . ?
C36 C35 C34 C33 0.5(2) . . . . ?
C17 C16 C21 C20 -0.1(3) . . . . ?
C15 C16 C21 C20 176.79(15) . . . . ?
C17 C16 C21 C22 -176.62(15) . . . . ?
C15 C16 C21 C22 0.26(17) . . . . ?
C3 C2 C1 C6 2.5(2) . . . . ?
C3 C2 C1 C24 178.61(16) . . . . ?
C5 C6 C1 C2 -2.4(2) . . . . ?
C7 C6 C1 C2 177.14(15) . . . . ?
C5 C6 C1 C24 -179.47(14) . . . . ?
C7 C6 C1 C24 0.05(16) . . . . ?
C34 C35 C36 C31 -1.1(2) . . . . ?
C34 C35 C36 C37 -179.58(16) . . . . ?
C32 C31 C36 C35 0.4(2) . . . . ?
C54 C31 C36 C35 179.71(14) . . . . ?
C32 C31 C36 C37 179.26(14) . . . . ?
C54 C31 C36 C37 -1.42(16) . . . . ?
O3 C37 C36 C35 -147.41(17) . . . . ?
C38 C37 C36 C35 -28.7(3) . . . . ?
C44 C37 C36 C35 108.63(19) . . . . ?
O3 C37 C36 C31 33.92(15) . . . . ?
C38 C37 C36 C31 152.62(14) . . . . ?
C44 C37 C36 C31 -70.04(16) . . . . ?
C59 C60 C55 C56 -1.3(3) . . . . ?
C59 C60 C55 C54 -178.07(16) . . . . ?
O3 C54 C55 C60 -13.2(2) . . . . ?
C31 C54 C55 C60 100.57(19) . . . . ?
C53 C54 C55 C60 -126.67(17) . . . . ?
O3 C54 C55 C56 169.98(15) . . . . ?
C31 C54 C55 C56 -76.2(2) . . . . ?
C53 C54 C55 C56 56.6(2) . . . . ?
C52 O4 C45 C46 -54.06(14) . . . . ?
C52 O4 C45 C44 54.67(14) . . . . ?
O4 C45 C44 C37 80.88(16) . . . . ?
C46 C45 C44 C37 -174.49(14) . . . . ?
O4 C45 C44 C53 -30.60(15) . . . . ?
C46 C45 C44 C53 74.02(15) . . . . ?
O3 C37 C44 C45 -143.01(14) . . . . ?
C38 C37 C44 C45 97.39(19) . . . . ?
C36 C37 C44 C45 -39.58(19) . . . . ?
O3 C37 C44 C53 -31.89(15) . . . . ?
C38 C37 C44 C53 -151.49(15) . . . . ?
C36 C37 C44 C53 71.55(15) . . . . ?
C60 C59 C58 C57 0.1(3) . . . . ?
O4 C45 C46 C47 -146.39(19) . . . . ?
C44 C45 C46 C47 107.1(2) . . . . ?
O4 C45 C46 C51 36.08(16) . . . . ?
C44 C45 C46 C51 -70.39(16) . . . . ?
C7 O1 C24 C25 177.81(13) . . . . ?
C7 O1 C24 C1 52.41(14) . . . . ?
C7 O1 C24 C23 -58.13(13) . . . . ?
C26 C25 C24 O1 163.71(15) . . . . ?
C30 C25 C24 O1 -18.1(2) . . . . ?
C26 C25 C24 C1 -81.2(2) . . . . ?
C30 C25 C24 C1 96.91(19) . . . . ?
C26 C25 C24 C23 49.6(2) . . . . ?
C30 C25 C24 C23 -132.28(17) . . . . ?
C2 C1 C24 O1 150.63(17) . . . . ?
C6 C1 C24 O1 -32.79(15) . . . . ?
C2 C1 C24 C25 30.0(2) . . . . ?
C6 C1 C24 C25 -153.46(14) . . . . ?
C2 C1 C24 C23 -104.8(2) . . . . ?
C6 C1 C24 C23 71.79(15) . . . . ?
C60 C55 C56 C57 0.8(3) . . . . ?
C54 C55 C56 C57 177.66(16) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C6 C5 C4 C3 0.8(3) . . . . ?
C30 C25 C26 C27 -0.2(3) . . . . ?
C24 C25 C26 C27 178.02(17) . . . . ?
C28 C29 C30 C25 0.6(3) . . . . ?
C26 C25 C30 C29 -0.3(3) . . . . ?
C24 C25 C30 C29 -178.52(17) . . . . ?
C39 C38 C43 C42 -0.4(3) . . . . ?
C37 C38 C43 C42 -179.92(17) . . . . ?
C41 C42 C43 C38 0.6(3) . . . . ?
C45 O4 C52 C51 51.88(13) . . . . ?
C45 O4 C52 C53 -58.00(14) . . . . ?
C15 O2 C22 C21 53.13(13) . . . . ?
C15 O2 C22 C23 -55.50(14) . . . . ?
C20 C21 C22 O2 150.67(19) . . . . ?
C16 C21 C22 O2 -33.45(16) . . . . ?
C20 C21 C22 C23 -102.5(2) . . . . ?
C16 C21 C22 C23 73.37(16) . . . . ?
O2 C22 C23 C14 32.12(15) . . . . ?
C21 C22 C23 C14 -72.97(15) . . . . ?
O2 C22 C23 C24 -78.91(17) . . . . ?
C21 C22 C23 C24 176.01(14) . . . . ?
C15 C14 C23 C22 2.51(15) . . . . ?
C7 C14 C23 C22 -121.38(13) . . . . ?
C15 C14 C23 C24 127.14(13) . . . . ?
C7 C14 C23 C24 3.26(14) . . . . ?
O1 C24 C23 C22 143.29(14) . . . . ?
C25 C24 C23 C22 -96.70(18) . . . . ?
C1 C24 C23 C22 38.58(19) . . . . ?
O1 C24 C23 C14 32.62(14) . . . . ?
C25 C24 C23 C14 152.63(14) . . . . ?
C1 C24 C23 C14 -72.08(15) . . . . ?
C47 C46 C51 C50 -4.3(3) . . . . ?
C45 C46 C51 C50 173.59(15) . . . . ?
C47 C46 C51 C52 178.55(15) . . . . ?
C45 C46 C51 C52 -3.53(17) . . . . ?
O4 C52 C51 C50 153.01(19) . . . . ?
C53 C52 C51 C50 -100.2(2) . . . . ?
O4 C52 C51 C46 -30.45(16) . . . . ?
C53 C52 C51 C46 76.32(16) . . . . ?
O4 C52 C53 C54 -72.49(17) . . . . ?
C51 C52 C53 C54 -178.28(14) . . . . ?
O4 C52 C53 C44 38.06(15) . . . . ?
C51 C52 C53 C44 -67.74(16) . . . . ?
O3 C54 C53 C52 149.30(14) . . . . ?
C55 C54 C53 C52 -90.02(19) . . . . ?
C31 C54 C53 C52 44.81(19) . . . . ?
O3 C54 C53 C44 39.09(14) . . . . ?
C55 C54 C53 C44 159.77(14) . . . . ?
C31 C54 C53 C44 -65.40(15) . . . . ?
C45 C44 C53 C52 -4.08(16) . . . . ?
C37 C44 C53 C52 -128.63(13) . . . . ?
C45 C44 C53 C54 120.57(14) . . . . ?
C37 C44 C53 C54 -3.98(16) . . . . ?
C46 C51 C50 C49 4.1(3) . . . . ?
C52 C51 C50 C49 -179.76(18) . . . . ?
C48 C49 C50 C51 -1.2(3) . . . . ?
C12 C13 C8 C9 1.4(3) . . . . ?
C12 C13 C8 C7 -173.45(16) . . . . ?
O1 C7 C8 C13 -128.94(17) . . . . ?
C6 C7 C8 C13 118.34(18) . . . . ?
C14 C7 C8 C13 -14.2(2) . . . . ?
O1 C7 C8 C9 56.2(2) . . . . ?
C6 C7 C8 C9 -56.5(2) . . . . ?
C14 C7 C8 C9 170.96(16) . . . . ?
C41 C40 C39 C38 0.7(3) . . . . ?
C43 C38 C39 C40 -0.2(3) . . . . ?
C37 C38 C39 C40 179.31(17) . . . . ?
C21 C16 C17 C18 -0.5(3) . . . . ?
C15 C16 C17 C18 -176.27(17) . . . . ?
C51 C46 C47 C48 1.4(3) . . . . ?
C45 C46 C47 C48 -175.78(18) . . . . ?
C10 C11 C12 C13 -1.1(3) . . . . ?
C8 C13 C12 C11 -0.1(3) . . . . ?
C50 C49 C48 C47 -1.6(3) . . . . ?
C46 C47 C48 C49 1.5(3) . . . . ?
C59 C58 C57 C56 -0.6(3) . . . . ?
C55 C56 C57 C58 0.1(3) . . . . ?
C30 C29 C28 C27 -0.3(3) . . . . ?
C16 C21 C20 C19 0.6(3) . . . . ?
C22 C21 C20 C19 175.97(17) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C29 C28 C27 C26 -0.2(3) . . . . ?
C43 C42 C41 C40 -0.1(3) . . . . ?
C39 C40 C41 C42 -0.5(3) . . . . ?
C21 C20 C19 C18 -0.6(3) . . . . ?
C20 C19 C18 C17 0.0(3) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C13 C8 C9 C10 -1.5(3) . . . . ?
C7 C8 C9 C10 173.53(18) . . . . ?
C12 C11 C10 C9 1.0(3) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_C42H30O2_anti-endo
_database_code_depnum_ccdc_archive 'CCDC 1041152'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
1,3,10,12-tetraphenyl-19,20-dioxahexacycloicosahexaene
_chemical_name_common            sample2
_chemical_formula_moiety         'C42 H30 O2'
_chemical_formula_sum            'C42 H30 O2'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      173(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         566.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

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

_cell_length_a                   10.5584(2)
_cell_length_b                   9.5420(2)
_cell_length_c                   29.2511(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.5250(10)
_cell_angle_gamma                90.00
_cell_volume                     2945.95(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    33671
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      68.18
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8203
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_process_details   abscore,T.Higashi,RIGAKU

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'rotating anode x-ray'
_diffrn_source_type              rigaku
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID2'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33671
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         68.18
_reflns_number_total             5331
_reflns_number_gt                2803
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       RAPID-AUTO
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1498P)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         5331
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.2783
_refine_ls_wR_factor_gt          0.1988
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_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
O1 O 0.2613(2) 0.3846(2) 0.15846(8) 0.0459(6) Uani 1 1 d . . .
O2 O 0.1564(2) 0.0325(2) 0.09873(8) 0.0483(6) Uani 1 1 d . . .
C19 C 0.0536(3) 0.4801(4) 0.13532(11) 0.0438(8) Uani 1 1 d . . .
C10 C 0.3002(3) 0.2676(3) 0.18781(12) 0.0460(9) Uani 1 1 d . . .
C7 C 0.1249(3) 0.3694(4) 0.16213(12) 0.0448(9) Uani 1 1 d . . .
C13 C 0.1916(3) 0.2529(4) 0.07095(12) 0.0450(9) Uani 1 1 d . . .
C1 C 0.2231(3) 0.2997(4) 0.22992(12) 0.0457(9) Uani 1 1 d . . .
C25 C 0.4409(3) 0.2608(4) 0.19465(12) 0.0445(9) Uani 1 1 d . . .
C37 C -0.0379(3) 0.1439(4) 0.07534(13) 0.0501(9) Uani 1 1 d . . .
C20 C -0.0716(3) 0.4564(4) 0.12073(12) 0.0511(10) Uani 1 1 d . . .
H20 H -0.1130 0.3723 0.1293 0.061 Uiso 1 1 calc R . .
C9 C 0.2298(3) 0.1428(4) 0.16398(12) 0.0468(9) Uani 1 1 d . . .
H9 H 0.2135 0.0667 0.1866 0.056 Uiso 1 1 calc R . .
C30 C 0.5181(3) 0.3692(4) 0.18058(13) 0.0530(10) Uani 1 1 d . . .
H30 H 0.4820 0.4473 0.1649 0.064 Uiso 1 1 calc R . .
C11 C 0.2787(3) 0.0794(4) 0.11847(12) 0.0443(9) Uani 1 1 d . . .
C8 C 0.1023(3) 0.2128(4) 0.14767(11) 0.0442(9) Uani 1 1 d . . .
H8 H 0.0300 0.1724 0.1647 0.053 Uiso 1 1 calc R . .
C31 C 0.3651(3) -0.0463(4) 0.11943(12) 0.0467(9) Uani 1 1 d . . .
C6 C 0.1136(3) 0.3677(4) 0.21399(12) 0.0463(9) Uani 1 1 d . . .
C23 C 0.0443(4) 0.7050(4) 0.09746(13) 0.0598(11) Uani 1 1 d . . .
H23 H 0.0834 0.7913 0.0899 0.072 Uiso 1 1 calc R . .
C18 C 0.1868(4) 0.3715(4) 0.04371(12) 0.0550(10) Uani 1 1 d . . .
H18 H 0.1076 0.4109 0.0344 0.066 Uiso 1 1 calc R . .
C14 C 0.3082(3) 0.1981(4) 0.08595(12) 0.0458(9) Uani 1 1 d . . .
C36 C 0.4267(3) -0.0834(4) 0.07992(13) 0.0528(10) Uani 1 1 d . . .
H36 H 0.4186 -0.0248 0.0537 0.063 Uiso 1 1 calc R . .
C22 C -0.0784(4) 0.6776(4) 0.08242(13) 0.0598(11) Uani 1 1 d . . .
H22 H -0.1228 0.7445 0.0641 0.072 Uiso 1 1 calc R . .
C2 C 0.2399(4) 0.2698(4) 0.27610(13) 0.0527(10) Uani 1 1 d . . .
H2 H 0.3134 0.2218 0.2871 0.063 Uiso 1 1 calc R . .
C29 C 0.6486(4) 0.3642(4) 0.18937(14) 0.0609(11) Uani 1 1 d . . .
H29 H 0.7007 0.4394 0.1800 0.073 Uiso 1 1 calc R . .
C15 C 0.4204(4) 0.2588(4) 0.07343(13) 0.0530(10) Uani 1 1 d . . .
H15 H 0.4994 0.2219 0.0840 0.064 Uiso 1 1 calc R . .
C32 C 0.3773(4) -0.1353(4) 0.15724(13) 0.0543(10) Uani 1 1 d . . .
H32 H 0.3346 -0.1136 0.1845 0.065 Uiso 1 1 calc R . .
C3 C 0.1469(4) 0.3117(4) 0.30587(13) 0.0584(11) Uani 1 1 d . . .
H3 H 0.1572 0.2929 0.3376 0.070 Uiso 1 1 calc R . .
C4 C 0.0387(4) 0.3811(4) 0.28969(13) 0.0598(11) Uani 1 1 d . . .
H4 H -0.0238 0.4091 0.3106 0.072 Uiso 1 1 calc R . .
C5 C 0.0204(4) 0.4101(4) 0.24326(13) 0.0532(10) Uani 1 1 d . . .
H5 H -0.0534 0.4574 0.2322 0.064 Uiso 1 1 calc R . .
C17 C 0.2999(4) 0.4324(5) 0.03008(14) 0.0620(11) Uani 1 1 d . . .
H17 H 0.2980 0.5124 0.0108 0.074 Uiso 1 1 calc R . .
C26 C 0.4968(4) 0.1466(4) 0.21754(13) 0.0541(10) Uani 1 1 d . . .
H26 H 0.4452 0.0716 0.2275 0.065 Uiso 1 1 calc R . .
C27 C 0.6271(4) 0.1421(4) 0.22588(15) 0.0621(11) Uani 1 1 d . . .
H27 H 0.6639 0.0640 0.2414 0.074 Uiso 1 1 calc R . .
C24 C 0.1112(4) 0.6058(4) 0.12388(13) 0.0527(10) Uani 1 1 d . . .
H24 H 0.1958 0.6244 0.1340 0.063 Uiso 1 1 calc R . .
C35 C 0.5005(4) -0.2045(4) 0.07766(15) 0.0620(11) Uani 1 1 d . . .
H35 H 0.5418 -0.2282 0.0503 0.074 Uiso 1 1 calc R . .
C28 C 0.7028(4) 0.2497(4) 0.21181(14) 0.0633(12) Uani 1 1 d . . .
H28 H 0.7918 0.2460 0.2174 0.076 Uiso 1 1 calc R . .
C12 C 0.0924(3) 0.1687(4) 0.09585(12) 0.0444(9) Uani 1 1 d . . .
C21 C -0.1364(4) 0.5542(4) 0.09387(13) 0.0564(10) Uani 1 1 d . . .
H21 H -0.2207 0.5357 0.0834 0.068 Uiso 1 1 calc R . .
C16 C 0.4154(4) 0.3758(4) 0.04483(13) 0.0593(11) Uani 1 1 d . . .
H16 H 0.4920 0.4174 0.0353 0.071 Uiso 1 1 calc R . .
C38 C -0.1335(4) 0.0889(4) 0.10125(14) 0.0589(11) Uani 1 1 d . . .
H38 H -0.1171 0.0707 0.1328 0.071 Uiso 1 1 calc R . .
C33 C 0.4511(4) -0.2545(4) 0.15515(14) 0.0608(11) Uani 1 1 d . . .
H33 H 0.4596 -0.3133 0.1813 0.073 Uiso 1 1 calc R . .
C39 C -0.2523(4) 0.0596(5) 0.08261(15) 0.0667(12) Uani 1 1 d . . .
H39 H -0.3166 0.0222 0.1011 0.080 Uiso 1 1 calc R . .
C40 C -0.2761(4) 0.0850(5) 0.03729(16) 0.0798(15) Uani 1 1 d . . .
H40 H -0.3574 0.0654 0.0242 0.096 Uiso 1 1 calc R . .
C34 C 0.5126(4) -0.2896(4) 0.11572(15) 0.0627(11) Uani 1 1 d . . .
H34 H 0.5631 -0.3718 0.1148 0.075 Uiso 1 1 calc R . .
C42 C -0.0649(4) 0.1678(6) 0.02940(14) 0.0807(15) Uani 1 1 d . . .
H42 H -0.0012 0.2050 0.0105 0.097 Uiso 1 1 calc R . .
C41 C -0.1835(4) 0.1382(7) 0.01075(15) 0.102(2) Uani 1 1 d . . .
H41 H -0.2006 0.1551 -0.0208 0.122 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
O1 C7 1.455(4) . ?
O1 C10 1.461(4) . ?
O2 C12 1.466(4) . ?
O2 C11 1.470(4) . ?
C19 C24 1.390(5) . ?
C19 C20 1.397(5) . ?
C19 C7 1.505(5) . ?
C10 C25 1.495(5) . ?
C10 C1 1.526(5) . ?
C10 C9 1.559(4) . ?
C7 C6 1.525(5) . ?
C7 C8 1.570(5) . ?
C13 C18 1.384(5) . ?
C13 C14 1.397(5) . ?
C13 C12 1.521(5) . ?
C1 C2 1.388(5) . ?
C1 C6 1.395(5) . ?
C25 C30 1.386(5) . ?
C25 C26 1.401(5) . ?
C37 C38 1.382(5) . ?
C37 C42 1.385(5) . ?
C37 C12 1.505(5) . ?
C20 C21 1.388(5) . ?
C20 H20 0.9500 . ?
C9 C11 1.562(4) . ?
C9 C8 1.567(4) . ?
C9 H9 1.0000 . ?
C30 C29 1.396(5) . ?
C30 H30 0.9500 . ?
C11 C31 1.508(5) . ?
C11 C14 1.516(5) . ?
C8 C12 1.574(4) . ?
C8 H8 1.0000 . ?
C31 C36 1.387(5) . ?
C31 C32 1.397(5) . ?
C6 C5 1.382(5) . ?
C23 C22 1.382(5) . ?
C23 C24 1.401(5) . ?
C23 H23 0.9500 . ?
C18 C17 1.396(5) . ?
C18 H18 0.9500 . ?
C14 C15 1.378(5) . ?
C36 C35 1.396(5) . ?
C36 H36 0.9500 . ?
C22 C21 1.373(5) . ?
C22 H22 0.9500 . ?
C2 C3 1.389(5) . ?
C2 H2 0.9500 . ?
C29 C28 1.389(5) . ?
C29 H29 0.9500 . ?
C15 C16 1.395(5) . ?
C15 H15 0.9500 . ?
C32 C33 1.381(5) . ?
C32 H32 0.9500 . ?
C3 C4 1.392(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C17 C16 1.392(5) . ?
C17 H17 0.9500 . ?
C26 C27 1.392(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.371(5) . ?
C27 H27 0.9500 . ?
C24 H24 0.9500 . ?
C35 C34 1.381(6) . ?
C35 H35 0.9500 . ?
C28 H28 0.9500 . ?
C21 H21 0.9500 . ?
C16 H16 0.9500 . ?
C38 C39 1.383(5) . ?
C38 H38 0.9500 . ?
C33 C34 1.380(5) . ?
C33 H33 0.9500 . ?
C39 C40 1.364(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.363(6) . ?
C40 H40 0.9500 . ?
C34 H34 0.9500 . ?
C42 C41 1.381(5) . ?
C42 H42 0.9500 . ?
C41 H41 0.9500 . ?

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
C7 O1 C10 98.3(2) . . ?
C12 O2 C11 98.7(2) . . ?
C24 C19 C20 118.9(3) . . ?
C24 C19 C7 121.0(3) . . ?
C20 C19 C7 120.1(3) . . ?
O1 C10 C25 112.0(3) . . ?
O1 C10 C1 100.0(3) . . ?
C25 C10 C1 116.8(3) . . ?
O1 C10 C9 101.4(3) . . ?
C25 C10 C9 119.1(3) . . ?
C1 C10 C9 104.8(3) . . ?
O1 C7 C19 112.0(3) . . ?
O1 C7 C6 100.3(3) . . ?
C19 C7 C6 118.3(3) . . ?
O1 C7 C8 102.6(3) . . ?
C19 C7 C8 117.2(3) . . ?
C6 C7 C8 104.0(3) . . ?
C18 C13 C14 120.4(3) . . ?
C18 C13 C12 133.8(3) . . ?
C14 C13 C12 105.3(3) . . ?
C2 C1 C6 120.3(3) . . ?
C2 C1 C10 133.4(3) . . ?
C6 C1 C10 106.2(3) . . ?
C30 C25 C26 118.6(3) . . ?
C30 C25 C10 121.2(3) . . ?
C26 C25 C10 120.2(3) . . ?
C38 C37 C42 117.4(4) . . ?
C38 C37 C12 120.9(3) . . ?
C42 C37 C12 121.6(4) . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C10 C9 C11 120.8(3) . . ?
C10 C9 C8 101.9(3) . . ?
C11 C9 C8 101.9(3) . . ?
C10 C9 H9 110.4 . . ?
C11 C9 H9 110.4 . . ?
C8 C9 H9 110.4 . . ?
C25 C30 C29 120.4(4) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
O2 C11 C31 106.8(3) . . ?
O2 C11 C14 100.0(3) . . ?
C31 C11 C14 118.1(3) . . ?
O2 C11 C9 98.4(2) . . ?
C31 C11 C9 120.4(3) . . ?
C14 C11 C9 108.9(3) . . ?
C9 C8 C7 101.6(3) . . ?
C9 C8 C12 102.3(3) . . ?
C7 C8 C12 121.3(3) . . ?
C9 C8 H8 110.2 . . ?
C7 C8 H8 110.2 . . ?
C12 C8 H8 110.2 . . ?
C36 C31 C32 118.0(3) . . ?
C36 C31 C11 119.0(3) . . ?
C32 C31 C11 122.7(3) . . ?
C5 C6 C1 121.8(3) . . ?
C5 C6 C7 133.6(3) . . ?
C1 C6 C7 104.5(3) . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C13 C18 C17 119.0(4) . . ?
C13 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 C11 132.4(3) . . ?
C13 C14 C11 106.4(3) . . ?
C31 C36 C35 121.6(4) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C1 C2 C3 118.5(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C28 C29 C30 120.4(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C14 C15 C16 118.5(4) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 117.6(4) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.2 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C19 C24 C23 119.9(4) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C34 C35 C36 119.2(4) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C27 C28 C29 119.7(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
O2 C12 C37 107.4(3) . . ?
O2 C12 C13 100.0(3) . . ?
C37 C12 C13 121.7(3) . . ?
O2 C12 C8 99.4(3) . . ?
C37 C12 C8 117.5(3) . . ?
C13 C12 C8 106.9(3) . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.0 . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C37 C38 C39 121.9(4) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C40 C39 C38 119.3(4) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C41 C40 C39 120.2(4) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C33 C34 C35 119.7(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C41 C42 C37 120.7(4) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C40 C41 C42 120.5(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?

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
C7 O1 C10 C25 -175.2(3) . . . . ?
C7 O1 C10 C1 -50.8(3) . . . . ?
C7 O1 C10 C9 56.7(3) . . . . ?
C10 O1 C7 C19 179.1(3) . . . . ?
C10 O1 C7 C6 52.7(3) . . . . ?
C10 O1 C7 C8 -54.4(3) . . . . ?
C24 C19 C7 O1 -22.0(5) . . . . ?
C20 C19 C7 O1 156.7(3) . . . . ?
C24 C19 C7 C6 93.9(4) . . . . ?
C20 C19 C7 C6 -87.4(4) . . . . ?
C24 C19 C7 C8 -140.2(3) . . . . ?
C20 C19 C7 C8 38.5(5) . . . . ?
O1 C10 C1 C2 -152.9(4) . . . . ?
C25 C10 C1 C2 -31.9(6) . . . . ?
C9 C10 C1 C2 102.3(4) . . . . ?
O1 C10 C1 C6 30.1(3) . . . . ?
C25 C10 C1 C6 151.1(3) . . . . ?
C9 C10 C1 C6 -74.6(3) . . . . ?
O1 C10 C25 C30 10.2(5) . . . . ?
C1 C10 C25 C30 -104.2(4) . . . . ?
C9 C10 C25 C30 128.2(4) . . . . ?
O1 C10 C25 C26 -172.8(3) . . . . ?
C1 C10 C25 C26 72.7(4) . . . . ?
C9 C10 C25 C26 -54.8(5) . . . . ?
C24 C19 C20 C21 2.3(5) . . . . ?
C7 C19 C20 C21 -176.5(3) . . . . ?
O1 C10 C9 C11 75.4(4) . . . . ?
C25 C10 C9 C11 -48.0(5) . . . . ?
C1 C10 C9 C11 179.1(3) . . . . ?
O1 C10 C9 C8 -36.4(3) . . . . ?
C25 C10 C9 C8 -159.8(3) . . . . ?
C1 C10 C9 C8 67.3(3) . . . . ?
C26 C25 C30 C29 -0.3(5) . . . . ?
C10 C25 C30 C29 176.7(3) . . . . ?
C12 O2 C11 C31 -173.9(3) . . . . ?
C12 O2 C11 C14 -50.3(3) . . . . ?
C12 O2 C11 C9 60.7(3) . . . . ?
C10 C9 C11 O2 -150.2(3) . . . . ?
C8 C9 C11 O2 -38.4(3) . . . . ?
C10 C9 C11 C31 94.6(4) . . . . ?
C8 C9 C11 C31 -153.6(3) . . . . ?
C10 C9 C11 C14 -46.5(4) . . . . ?
C8 C9 C11 C14 65.3(3) . . . . ?
C10 C9 C8 C7 3.6(3) . . . . ?
C11 C9 C8 C7 -121.8(3) . . . . ?
C10 C9 C8 C12 129.6(3) . . . . ?
C11 C9 C8 C12 4.2(3) . . . . ?
O1 C7 C8 C9 30.5(3) . . . . ?
C19 C7 C8 C9 153.6(3) . . . . ?
C6 C7 C8 C9 -73.7(3) . . . . ?
O1 C7 C8 C12 -81.8(4) . . . . ?
C19 C7 C8 C12 41.3(5) . . . . ?
C6 C7 C8 C12 174.0(3) . . . . ?
O2 C11 C31 C36 81.8(4) . . . . ?
C14 C11 C31 C36 -29.8(5) . . . . ?
C9 C11 C31 C36 -167.4(3) . . . . ?
O2 C11 C31 C32 -92.2(4) . . . . ?
C14 C11 C31 C32 156.2(3) . . . . ?
C9 C11 C31 C32 18.6(5) . . . . ?
C2 C1 C6 C5 1.4(5) . . . . ?
C10 C1 C6 C5 178.9(3) . . . . ?
C2 C1 C6 C7 -175.1(3) . . . . ?
C10 C1 C6 C7 2.4(4) . . . . ?
O1 C7 C6 C5 149.8(4) . . . . ?
C19 C7 C6 C5 27.8(6) . . . . ?
C8 C7 C6 C5 -104.3(4) . . . . ?
O1 C7 C6 C1 -34.3(3) . . . . ?
C19 C7 C6 C1 -156.3(3) . . . . ?
C8 C7 C6 C1 71.7(3) . . . . ?
C14 C13 C18 C17 2.3(5) . . . . ?
C12 C13 C18 C17 172.7(4) . . . . ?
C18 C13 C14 C15 -1.1(5) . . . . ?
C12 C13 C14 C15 -173.9(3) . . . . ?
C18 C13 C14 C11 174.3(3) . . . . ?
C12 C13 C14 C11 1.5(4) . . . . ?
O2 C11 C14 C15 -154.9(4) . . . . ?
C31 C11 C14 C15 -39.6(6) . . . . ?
C9 C11 C14 C15 102.5(4) . . . . ?
O2 C11 C14 C13 30.3(3) . . . . ?
C31 C11 C14 C13 145.7(3) . . . . ?
C9 C11 C14 C13 -72.2(3) . . . . ?
C32 C31 C36 C35 -0.9(5) . . . . ?
C11 C31 C36 C35 -175.2(3) . . . . ?
C24 C23 C22 C21 1.1(6) . . . . ?
C6 C1 C2 C3 -1.3(5) . . . . ?
C10 C1 C2 C3 -177.9(4) . . . . ?
C25 C30 C29 C28 0.8(6) . . . . ?
C13 C14 C15 C16 -0.8(5) . . . . ?
C11 C14 C15 C16 -174.9(4) . . . . ?
C36 C31 C32 C33 1.4(5) . . . . ?
C11 C31 C32 C33 175.5(3) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C1 C6 C5 C4 -0.7(5) . . . . ?
C7 C6 C5 C4 174.6(4) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C13 C18 C17 C16 -1.6(6) . . . . ?
C30 C25 C26 C27 -0.1(5) . . . . ?
C10 C25 C26 C27 -177.2(3) . . . . ?
C25 C26 C27 C28 0.1(6) . . . . ?
C20 C19 C24 C23 -1.1(5) . . . . ?
C7 C19 C24 C23 177.6(3) . . . . ?
C22 C23 C24 C19 -0.6(6) . . . . ?
C31 C36 C35 C34 -0.1(6) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
C30 C29 C28 C27 -0.9(6) . . . . ?
C11 O2 C12 C37 179.3(3) . . . . ?
C11 O2 C12 C13 51.4(3) . . . . ?
C11 O2 C12 C8 -57.8(3) . . . . ?
C38 C37 C12 O2 77.3(4) . . . . ?
C42 C37 C12 O2 -99.1(4) . . . . ?
C38 C37 C12 C13 -168.6(3) . . . . ?
C42 C37 C12 C13 15.0(6) . . . . ?
C38 C37 C12 C8 -33.5(5) . . . . ?
C42 C37 C12 C8 150.1(4) . . . . ?
C18 C13 C12 O2 155.6(4) . . . . ?
C14 C13 C12 O2 -33.0(3) . . . . ?
C18 C13 C12 C37 37.9(6) . . . . ?
C14 C13 C12 C37 -150.8(3) . . . . ?
C18 C13 C12 C8 -101.2(5) . . . . ?
C14 C13 C12 C8 70.1(3) . . . . ?
C9 C8 C12 O2 31.5(3) . . . . ?
C7 C8 C12 O2 143.4(3) . . . . ?
C9 C8 C12 C37 146.9(3) . . . . ?
C7 C8 C12 C37 -101.2(4) . . . . ?
C9 C8 C12 C13 -72.0(3) . . . . ?
C7 C8 C12 C13 39.9(4) . . . . ?
C23 C22 C21 C20 0.1(6) . . . . ?
C19 C20 C21 C22 -1.8(6) . . . . ?
C18 C17 C16 C15 -0.4(6) . . . . ?
C14 C15 C16 C17 1.6(6) . . . . ?
C42 C37 C38 C39 -0.6(6) . . . . ?
C12 C37 C38 C39 -177.1(4) . . . . ?
C31 C32 C33 C34 -1.0(6) . . . . ?
C37 C38 C39 C40 0.3(7) . . . . ?
C38 C39 C40 C41 0.2(8) . . . . ?
C32 C33 C34 C35 -0.1(6) . . . . ?
C36 C35 C34 C33 0.6(6) . . . . ?
C38 C37 C42 C41 0.4(7) . . . . ?
C12 C37 C42 C41 176.9(5) . . . . ?
C39 C40 C41 C42 -0.4(9) . . . . ?
C37 C42 C41 C40 0.0(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        68.18
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.069

