# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_20141112c
_database_code_depnum_ccdc_archive 'CCDC 1446541'
_audit_update_record             
;
2016-01-10 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H20 O'
_chemical_formula_weight         384.45

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

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

_cell_length_a                   9.5812(12)
_cell_length_b                   10.2719(13)
_cell_length_c                   12.371(2)
_cell_angle_alpha                114.389(2)
_cell_angle_beta                 96.569(3)
_cell_angle_gamma                105.237(2)
_cell_volume                     1034.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.20

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             404
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   ?

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10951
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.20
_reflns_number_total             3697
_reflns_number_gt                2834
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_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'

_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)+(0.0550P)²+0.1831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3697
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
C16 C 0.19227(16) 0.36098(16) 0.52840(13) 0.0395(3) Uani 1 1 d . . .
C8 C 0.14606(16) 0.45275(16) 0.21481(12) 0.0373(3) Uani 1 1 d . . .
C18 C 0.29069(17) 0.61688(16) 0.51620(12) 0.0408(4) Uani 1 1 d . . .
C14 C 0.11504(16) 0.33435(16) 0.35085(13) 0.0402(4) Uani 1 1 d . . .
C17 C 0.21282(16) 0.45423(16) 0.47283(13) 0.0386(3) Uani 1 1 d . . .
C24 C 0.23075(16) 0.37519(17) 0.65083(13) 0.0394(3) Uani 1 1 d . . .
C1 C 0.07050(16) 0.32580(16) 0.23980(13) 0.0389(3) Uani 1 1 d . . .
C29 C 0.18126(18) 0.24621(18) 0.66774(14) 0.0463(4) Uani 1 1 d . . .
H29 H 0.1281 0.1524 0.6003 0.056 Uiso 1 1 calc R . .
C15 C 0.09500(17) 0.22850(17) 0.40886(13) 0.0431(4) Uani 1 1 d . . .
C25 C 0.30934(17) 0.51479(18) 0.75418(13) 0.0463(4) Uani 1 1 d . . .
H25 H 0.3425 0.6026 0.7454 0.056 Uiso 1 1 calc R . .
C9 C 0.06440(18) 0.52060(18) 0.16890(14) 0.0477(4) Uani 1 1 d . . .
H9 H -0.0395 0.4820 0.1485 0.057 Uiso 1 1 calc R . .
C13 C 0.30118(16) 0.51028(17) 0.24016(13) 0.0431(4) Uani 1 1 d . . .
H13 H 0.3580 0.4646 0.2684 0.052 Uiso 1 1 calc R . .
C26 C 0.33788(19) 0.5228(2) 0.86910(14) 0.0524(4) Uani 1 1 d . . .
H26 H 0.3910 0.6160 0.9372 0.063 Uiso 1 1 calc R . .
C12 C 0.37199(18) 0.63415(19) 0.22399(14) 0.0511(4) Uani 1 1 d . . .
H12 H 0.4758 0.6720 0.2421 0.061 Uiso 1 1 calc R . .
C19 C 0.2135(2) 0.70256(18) 0.49125(15) 0.0509(4) Uani 1 1 d . . .
H19 H 0.1134 0.6560 0.4480 0.061 Uiso 1 1 calc R . .
C2 C -0.05584(17) 0.19538(17) 0.14118(13) 0.0416(4) Uani 1 1 d . . .
C11 C 0.2891(2) 0.70164(19) 0.18107(15) 0.0543(4) Uani 1 1 d . . .
H11 H 0.3365 0.7857 0.1708 0.065 Uiso 1 1 calc R . .
C3 C -0.05494(19) 0.14820(18) 0.01818(14) 0.0499(4) Uani 1 1 d . . .
H3 H 0.0266 0.1973 -0.0017 0.060 Uiso 1 1 calc R . .
C28 C 0.21029(19) 0.2561(2) 0.78335(15) 0.0536(4) Uani 1 1 d . . .
H28 H 0.1768 0.1691 0.7932 0.064 Uiso 1 1 calc R . .
C27 C 0.28844(19) 0.3940(2) 0.88379(15) 0.0545(4) Uani 1 1 d . . .
H27 H 0.3079 0.4003 0.9615 0.065 Uiso 1 1 calc R . .
C10 C 0.1356(2) 0.6440(2) 0.15338(16) 0.0555(4) Uani 1 1 d . . .
H10 H 0.0793 0.6892 0.1238 0.067 Uiso 1 1 calc R . .
C23 C 0.4409(2) 0.6875(2) 0.57855(15) 0.0599(5) Uani 1 1 d . . .
H23 H 0.4944 0.6321 0.5962 0.072 Uiso 1 1 calc R . .
C4 C -0.1731(2) 0.0299(2) -0.07417(15) 0.0629(5) Uani 1 1 d . . .
H4 H -0.1705 -0.0006 -0.1557 0.076 Uiso 1 1 calc R . .
C7 C -0.17946(19) 0.1211(2) 0.16812(16) 0.0559(5) Uani 1 1 d . . .
H7 H -0.1828 0.1511 0.2495 0.067 Uiso 1 1 calc R . .
C22 C 0.5110(3) 0.8406(3) 0.61454(18) 0.0829(7) Uani 1 1 d . . .
H22 H 0.6121 0.8874 0.6550 0.100 Uiso 1 1 calc R . .
C20 C 0.2831(3) 0.8552(2) 0.52957(18) 0.0712(6) Uani 1 1 d . . .
H20 H 0.2296 0.9119 0.5141 0.085 Uiso 1 1 calc R . .
C5 C -0.2947(2) -0.0432(2) -0.04638(19) 0.0759(6) Uani 1 1 d . . .
H5 H -0.3743 -0.1230 -0.1089 0.091 Uiso 1 1 calc R . .
C6 C -0.2984(2) 0.0022(2) 0.07458(19) 0.0742(6) Uani 1 1 d . . .
H6 H -0.3809 -0.0471 0.0936 0.089 Uiso 1 1 calc R . .
C21 C 0.4312(3) 0.9233(2) 0.59041(19) 0.0865(8) Uani 1 1 d . . .
H21 H 0.4784 1.0263 0.6157 0.104 Uiso 1 1 calc R . .
O1 O 0.03443(15) 0.09480(13) 0.37413(10) 0.0632(4) Uani 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
C16 C17 1.380(2) . ?
C16 C24 1.4534(19) . ?
C16 C15 1.504(2) . ?
C8 C9 1.390(2) . ?
C8 C13 1.391(2) . ?
C8 C1 1.486(2) . ?
C18 C23 1.388(2) . ?
C18 C19 1.390(2) . ?
C18 C17 1.466(2) . ?
C14 C1 1.350(2) . ?
C14 C17 1.4855(19) . ?
C14 C15 1.517(2) . ?
C24 C29 1.395(2) . ?
C24 C25 1.399(2) . ?
C1 C2 1.4861(19) . ?
C29 C28 1.381(2) . ?
C15 O1 1.2017(18) . ?
C25 C26 1.380(2) . ?
C9 C10 1.373(2) . ?
C13 C12 1.381(2) . ?
C26 C27 1.377(2) . ?
C12 C11 1.375(2) . ?
C19 C20 1.376(2) . ?
C2 C7 1.386(2) . ?
C2 C3 1.395(2) . ?
C11 C10 1.375(2) . ?
C3 C4 1.378(2) . ?
C28 C27 1.374(2) . ?
C23 C22 1.385(3) . ?
C4 C5 1.373(3) . ?
C7 C6 1.389(2) . ?
C22 C21 1.377(4) . ?
C20 C21 1.367(3) . ?
C5 C6 1.379(3) . ?

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
C17 C16 C24 138.06(13) . . ?
C17 C16 C15 90.18(11) . . ?
C24 C16 C15 131.55(13) . . ?
C9 C8 C13 117.97(14) . . ?
C9 C8 C1 121.13(13) . . ?
C13 C8 C1 120.88(13) . . ?
C23 C18 C19 118.72(15) . . ?
C23 C18 C17 122.02(15) . . ?
C19 C18 C17 119.23(14) . . ?
C1 C14 C17 136.17(13) . . ?
C1 C14 C15 137.95(13) . . ?
C17 C14 C15 85.86(11) . . ?
C16 C17 C18 134.29(13) . . ?
C16 C17 C14 95.05(12) . . ?
C18 C17 C14 130.46(12) . . ?
C29 C24 C25 118.20(13) . . ?
C29 C24 C16 119.06(13) . . ?
C25 C24 C16 122.67(13) . . ?
C14 C1 C8 119.61(13) . . ?
C14 C1 C2 122.50(13) . . ?
C8 C1 C2 117.86(12) . . ?
C28 C29 C24 120.82(15) . . ?
O1 C15 C16 134.94(14) . . ?
O1 C15 C14 136.11(14) . . ?
C16 C15 C14 88.85(11) . . ?
C26 C25 C24 120.32(15) . . ?
C10 C9 C8 120.71(15) . . ?
C12 C13 C8 120.99(15) . . ?
C27 C26 C25 120.58(15) . . ?
C11 C12 C13 120.04(15) . . ?
C20 C19 C18 120.92(18) . . ?
C7 C2 C3 118.27(14) . . ?
C7 C2 C1 121.31(14) . . ?
C3 C2 C1 120.39(14) . . ?
C10 C11 C12 119.56(15) . . ?
C4 C3 C2 120.94(17) . . ?
C27 C28 C29 120.23(16) . . ?
C28 C27 C26 119.86(15) . . ?
C9 C10 C11 120.70(16) . . ?
C22 C23 C18 120.0(2) . . ?
C5 C4 C3 120.28(17) . . ?
C2 C7 C6 120.53(17) . . ?
C21 C22 C23 120.0(2) . . ?
C21 C20 C19 119.8(2) . . ?
C4 C5 C6 119.80(17) . . ?
C5 C6 C7 120.19(19) . . ?
C20 C21 C22 120.54(19) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.029
####################################################################### 
# 
# 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_mo51212a
_database_code_depnum_ccdc_archive 'CCDC 1446542'
_audit_update_record             
;
2016-01-10 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H31 N O'
_chemical_formula_weight         457.59

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                   9.688(3)
_cell_length_b                   9.724(3)
_cell_length_c                   14.142(4)
_cell_angle_alpha                92.269(9)
_cell_angle_beta                 93.742(9)
_cell_angle_gamma                99.428(9)
_cell_volume                     1309.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9809
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      26.79

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9695
_exptl_absorpt_correction_T_max  0.9853
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23101
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4855
_reflns_number_gt                3543
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_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'

_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)+(0.1263P)²+0.6303P] 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         4855
_refine_ls_number_parameters     318
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2430
_refine_ls_wR_factor_gt          0.2243
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.003
_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 0.0458(3) 0.7180(3) 0.37592(19) 0.0605(8) Uani 1 1 d . . .
H1A H -0.0551 0.7145 0.3693 0.073 Uiso 1 1 calc R . .
H1B H 0.0682 0.6429 0.3356 0.073 Uiso 1 1 calc R . .
C2 C 0.1176(3) 0.8569(3) 0.34269(17) 0.0472(6) Uani 1 1 d . . .
C3 C 0.1922(2) 0.8646(2) 0.25267(17) 0.0429(6) Uani 1 1 d . . .
C4 C 0.3365(3) 0.9533(3) 0.26645(18) 0.0543(7) Uani 1 1 d . . .
C5 C 0.2699(4) 1.1404(3) 0.1855(3) 0.0826(11) Uani 1 1 d . . .
H5A H 0.1771 1.1077 0.2059 0.099 Uiso 1 1 calc R . .
H5B H 0.2686 1.1182 0.1179 0.099 Uiso 1 1 calc R . .
C6 C 0.1332(2) 0.8072(2) 0.16855(17) 0.0410(6) Uani 1 1 d . . .
C7 C 0.0895(3) 0.6958(3) 0.47747(19) 0.0514(7) Uani 1 1 d . . .
C8 C 0.1748(4) 0.6029(4) 0.5031(3) 0.0791(10) Uani 1 1 d . . .
H8 H 0.2077 0.5494 0.4564 0.095 Uiso 1 1 calc R . .
C9 C 0.2141(4) 0.5866(5) 0.5995(4) 0.0974(14) Uani 1 1 d . . .
H9 H 0.2730 0.5237 0.6164 0.117 Uiso 1 1 calc R . .
C10 C 0.1640(6) 0.6648(5) 0.6673(3) 0.1086(15) Uani 1 1 d . . .
H10 H 0.1897 0.6560 0.7310 0.130 Uiso 1 1 calc R . .
C11 C 0.0771(5) 0.7551(5) 0.6428(3) 0.0989(13) Uani 1 1 d . . .
H11 H 0.0414 0.8061 0.6897 0.119 Uiso 1 1 calc R . .
C12 C 0.0414(4) 0.7716(3) 0.5495(2) 0.0686(8) Uani 1 1 d . . .
H12 H -0.0169 0.8357 0.5340 0.082 Uiso 1 1 calc R . .
C13 C -0.0165(3) 0.7380(3) 0.15698(17) 0.0451(6) Uani 1 1 d . . .
C14 C -0.0527(3) 0.6061(3) 0.11198(19) 0.0560(7) Uani 1 1 d . . .
H14 H 0.0167 0.5619 0.0881 0.067 Uiso 1 1 calc R . .
C15 C -0.1903(4) 0.5402(4) 0.1024(3) 0.0774(10) Uani 1 1 d . . .
H15 H -0.2138 0.4512 0.0733 0.093 Uiso 1 1 calc R . .
C16 C -0.2928(4) 0.6077(5) 0.1364(3) 0.0915(12) Uani 1 1 d . . .
H16 H -0.3860 0.5636 0.1298 0.110 Uiso 1 1 calc R . .
C17 C -0.2601(4) 0.7371(5) 0.1793(3) 0.0879(11) Uani 1 1 d . . .
H17 H -0.3305 0.7813 0.2018 0.106 Uiso 1 1 calc R . .
C18 C -0.1224(3) 0.8032(3) 0.1894(2) 0.0645(8) Uani 1 1 d . . .
H18 H -0.1004 0.8925 0.2182 0.077 Uiso 1 1 calc R . .
C19 C 0.2100(3) 0.8175(2) 0.08085(17) 0.0453(6) Uani 1 1 d . . .
C20 C 0.3472(3) 0.7936(3) 0.07956(19) 0.0568(7) Uani 1 1 d . . .
H20 H 0.3917 0.7663 0.1343 0.068 Uiso 1 1 calc R . .
C21 C 0.4187(3) 0.8098(4) -0.0017(2) 0.0720(9) Uani 1 1 d . . .
H21 H 0.5109 0.7940 -0.0011 0.086 Uiso 1 1 calc R . .
C22 C 0.3546(4) 0.8489(4) -0.0831(2) 0.0767(10) Uani 1 1 d . . .
H22 H 0.4034 0.8615 -0.1375 0.092 Uiso 1 1 calc R . .
C23 C 0.2184(4) 0.8693(3) -0.0838(2) 0.0748(10) Uani 1 1 d . . .
H23 H 0.1742 0.8943 -0.1393 0.090 Uiso 1 1 calc R . .
C24 C 0.1447(3) 0.8534(3) -0.00289(19) 0.0590(7) Uani 1 1 d . . .
H24 H 0.0517 0.8667 -0.0047 0.071 Uiso 1 1 calc R . .
C25 C 0.4447(3) 0.8945(4) 0.3265(2) 0.0617(8) Uani 1 1 d . . .
C26 C 0.4264(3) 0.7577(4) 0.3479(2) 0.0733(9) Uani 1 1 d . . .
H26 H 0.3468 0.6977 0.3225 0.088 Uiso 1 1 calc R . .
C27 C 0.5246(4) 0.7055(5) 0.4070(3) 0.0988(13) Uani 1 1 d . . .
H27 H 0.5098 0.6117 0.4206 0.119 Uiso 1 1 calc R . .
C28 C 0.6413(4) 0.7913(7) 0.4445(3) 0.1117(17) Uani 1 1 d . . .
H28 H 0.7055 0.7577 0.4856 0.134 Uiso 1 1 calc R . .
C29 C 0.6634(4) 0.9275(6) 0.4214(3) 0.1107(16) Uani 1 1 d . . .
H29 H 0.7457 0.9855 0.4446 0.133 Uiso 1 1 calc R . .
C30 C 0.5666(4) 0.9812(5) 0.3643(3) 0.0922(12) Uani 1 1 d . . .
H30 H 0.5825 1.0752 0.3510 0.111 Uiso 1 1 calc R . .
C31 C 0.3074(8) 1.2957(5) 0.2046(4) 0.137(2) Uani 1 1 d DU . .
H31 H 0.3965 1.3206 0.1754 0.164 Uiso 1 1 calc R . .
C32 C 0.3391(13) 1.3414(8) 0.2997(6) 0.258(6) Uani 1 1 d DU . .
H32A H 0.3998 1.4303 0.3033 0.388 Uiso 1 1 calc R . .
H32B H 0.3852 1.2749 0.3322 0.388 Uiso 1 1 calc R . .
H32C H 0.2540 1.3505 0.3288 0.388 Uiso 1 1 calc R . .
C33 C 0.2120(9) 1.3673(6) 0.1509(5) 0.184(3) Uani 1 1 d DU . .
H33A H 0.1195 1.3432 0.1722 0.276 Uiso 1 1 calc R . .
H33B H 0.2106 1.3400 0.0848 0.276 Uiso 1 1 calc R . .
H33C H 0.2424 1.4663 0.1598 0.276 Uiso 1 1 calc R . .
N1 N 0.3710(3) 1.0718(3) 0.23561(19) 0.0693(7) Uani 1 1 d . . .
O1 O 0.1213(2) 0.9636(2) 0.39038(14) 0.0665(6) Uani 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 C7 1.505(4) . ?
C1 C2 1.521(4) . ?
C2 O1 1.209(3) . ?
C2 C3 1.503(3) . ?
C3 C6 1.345(3) . ?
C3 C4 1.514(3) . ?
C4 N1 1.250(4) . ?
C4 C25 1.505(4) . ?
C5 N1 1.438(5) . ?
C5 C31 1.504(5) . ?
C6 C19 1.486(3) . ?
C6 C13 1.491(3) . ?
C7 C8 1.365(5) . ?
C7 C12 1.383(4) . ?
C8 C9 1.413(6) . ?
C9 C10 1.363(7) . ?
C10 C11 1.352(7) . ?
C11 C12 1.364(5) . ?
C13 C18 1.383(4) . ?
C13 C14 1.390(4) . ?
C14 C15 1.376(4) . ?
C15 C16 1.378(6) . ?
C16 C17 1.355(6) . ?
C17 C18 1.379(5) . ?
C19 C20 1.387(4) . ?
C19 C24 1.390(4) . ?
C20 C21 1.381(4) . ?
C21 C22 1.370(5) . ?
C22 C23 1.366(5) . ?
C23 C24 1.388(4) . ?
C25 C26 1.362(5) . ?
C25 C30 1.396(4) . ?
C26 C27 1.396(5) . ?
C27 C28 1.354(6) . ?
C28 C29 1.363(7) . ?
C29 C30 1.378(6) . ?
C31 C32 1.397(8) . ?
C31 C33 1.441(8) . ?

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 C1 C2 112.4(2) . . ?
O1 C2 C3 118.2(2) . . ?
O1 C2 C1 120.6(2) . . ?
C3 C2 C1 121.2(2) . . ?
C6 C3 C2 123.5(2) . . ?
C6 C3 C4 124.2(2) . . ?
C2 C3 C4 112.1(2) . . ?
N1 C4 C25 118.0(3) . . ?
N1 C4 C3 125.8(3) . . ?
C25 C4 C3 116.2(2) . . ?
N1 C5 C31 109.8(4) . . ?
C3 C6 C19 122.0(2) . . ?
C3 C6 C13 121.6(2) . . ?
C19 C6 C13 116.3(2) . . ?
C8 C7 C12 117.4(3) . . ?
C8 C7 C1 123.2(3) . . ?
C12 C7 C1 119.4(3) . . ?
C7 C8 C9 121.2(4) . . ?
C10 C9 C8 118.7(4) . . ?
C11 C10 C9 120.6(4) . . ?
C10 C11 C12 120.3(4) . . ?
C11 C12 C7 121.9(4) . . ?
C18 C13 C14 118.5(2) . . ?
C18 C13 C6 121.3(2) . . ?
C14 C13 C6 120.2(2) . . ?
C15 C14 C13 120.7(3) . . ?
C14 C15 C16 119.2(3) . . ?
C17 C16 C15 121.0(3) . . ?
C16 C17 C18 119.9(4) . . ?
C17 C18 C13 120.6(3) . . ?
C20 C19 C24 118.1(2) . . ?
C20 C19 C6 122.0(2) . . ?
C24 C19 C6 119.9(2) . . ?
C21 C20 C19 121.0(3) . . ?
C22 C21 C20 120.3(3) . . ?
C23 C22 C21 119.4(3) . . ?
C22 C23 C24 121.1(3) . . ?
C23 C24 C19 119.9(3) . . ?
C26 C25 C30 117.8(3) . . ?
C26 C25 C4 122.0(2) . . ?
C30 C25 C4 120.2(3) . . ?
C25 C26 C27 121.5(3) . . ?
C28 C27 C26 120.1(5) . . ?
C27 C28 C29 119.1(4) . . ?
C28 C29 C30 121.5(4) . . ?
C29 C30 C25 119.9(4) . . ?
C32 C31 C33 116.3(6) . . ?
C32 C31 C5 116.0(5) . . ?
C33 C31 C5 110.8(5) . . ?
C4 N1 C5 121.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.329
_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_mo51224a
_database_code_depnum_ccdc_archive 'CCDC 1446543'
_audit_update_record             
;
2016-01-10 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H22 O2'
_chemical_formula_weight         402.47

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

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

_cell_length_a                   8.5465(17)
_cell_length_b                   11.111(2)
_cell_length_c                   12.403(3)
_cell_angle_alpha                109.873(2)
_cell_angle_beta                 101.743(2)
_cell_angle_gamma                90.448(2)
_cell_volume                     1080.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2697
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.77

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             424
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.981
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7520
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3795
_reflns_number_gt                2931
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_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'

_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)+(0.0608P)²+0.0770P] 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         3795
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1010
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
C1 C 0.34298(17) 0.46508(14) 0.04813(13) 0.0362(3) Uani 1 1 d . . .
C2 C 0.39073(16) 0.59188(13) 0.14099(12) 0.0345(3) Uani 1 1 d . . .
C3 C 0.52450(17) 0.58128(13) 0.21457(12) 0.0349(3) Uani 1 1 d . . .
C4 C 0.56260(17) 0.44288(13) 0.17813(12) 0.0359(3) Uani 1 1 d . . .
H4 H 0.6721 0.4364 0.1653 0.043 Uiso 1 1 calc R . .
C5 C 0.30150(17) 0.70463(13) 0.14003(13) 0.0372(4) Uani 1 1 d . . .
C6 C 0.13496(19) 0.69399(15) 0.11383(15) 0.0518(4) Uani 1 1 d . . .
H6 H 0.0792 0.6148 0.0954 0.062 Uiso 1 1 calc R . .
C7 C 0.0518(2) 0.79996(17) 0.11499(18) 0.0660(6) Uani 1 1 d . . .
H7 H -0.0597 0.7918 0.0969 0.079 Uiso 1 1 calc R . .
C8 C 0.1325(2) 0.91782(17) 0.14269(17) 0.0634(5) Uani 1 1 d . . .
H8 H 0.0759 0.9894 0.1449 0.076 Uiso 1 1 calc R . .
C9 C 0.2974(2) 0.92914(15) 0.16706(16) 0.0534(4) Uani 1 1 d . . .
H9 H 0.3523 1.0085 0.1849 0.064 Uiso 1 1 calc R . .
C10 C 0.38126(19) 0.82375(14) 0.16520(14) 0.0446(4) Uani 1 1 d . . .
H10 H 0.4927 0.8322 0.1810 0.053 Uiso 1 1 calc R . .
C11 C 0.62547(18) 0.67933(14) 0.31939(13) 0.0387(4) Uani 1 1 d . . .
C12 C 0.5591(2) 0.76724(15) 0.40397(14) 0.0501(4) Uani 1 1 d . . .
H12 H 0.4482 0.7665 0.3941 0.060 Uiso 1 1 calc R . .
C13 C 0.6562(3) 0.85568(17) 0.50256(16) 0.0655(5) Uani 1 1 d . . .
H13 H 0.6104 0.9137 0.5588 0.079 Uiso 1 1 calc R . .
C14 C 0.8200(3) 0.85838(19) 0.51797(18) 0.0736(6) Uani 1 1 d . . .
H14 H 0.8853 0.9178 0.5845 0.088 Uiso 1 1 calc R . .
C15 C 0.8866(2) 0.7726(2) 0.4345(2) 0.0761(6) Uani 1 1 d . . .
H15 H 0.9975 0.7750 0.4444 0.091 Uiso 1 1 calc R . .
C16 C 0.7914(2) 0.68282(16) 0.33600(16) 0.0576(5) Uani 1 1 d . . .
H16 H 0.8384 0.6246 0.2807 0.069 Uiso 1 1 calc R . .
C17 C 0.54285(16) 0.38146(13) 0.26960(12) 0.0341(3) Uani 1 1 d . . .
H17 H 0.6053 0.4396 0.3452 0.041 Uiso 1 1 calc R . .
C18 C 0.36964(17) 0.37822(13) 0.28316(13) 0.0352(3) Uani 1 1 d . . .
C19 C 0.32372(19) 0.47116(16) 0.37586(14) 0.0474(4) Uani 1 1 d . . .
H19 H 0.4000 0.5342 0.4305 0.057 Uiso 1 1 calc R . .
C20 C 0.1670(2) 0.47183(19) 0.38847(17) 0.0639(5) Uani 1 1 d . . .
H20 H 0.1386 0.5348 0.4513 0.077 Uiso 1 1 calc R . .
C21 C 0.0532(2) 0.3798(2) 0.30850(19) 0.0656(5) Uani 1 1 d . . .
H21 H -0.0523 0.3797 0.3173 0.079 Uiso 1 1 calc R . .
C22 C 0.0957(2) 0.28773(18) 0.21529(18) 0.0598(5) Uani 1 1 d . . .
H22 H 0.0182 0.2261 0.1601 0.072 Uiso 1 1 calc R . .
C23 C 0.25324(19) 0.28608(15) 0.20299(15) 0.0473(4) Uani 1 1 d . . .
H23 H 0.2811 0.2225 0.1403 0.057 Uiso 1 1 calc R . .
C24 C 0.61226(16) 0.25192(13) 0.25054(13) 0.0355(3) Uani 1 1 d . . .
C25 C 0.65095(19) 0.21079(15) 0.34578(15) 0.0464(4) Uani 1 1 d . . .
H25 H 0.6331 0.2624 0.4181 0.056 Uiso 1 1 calc R . .
C26 C 0.7153(2) 0.09499(16) 0.33560(18) 0.0560(5) Uani 1 1 d . . .
H26 H 0.7404 0.0694 0.4007 0.067 Uiso 1 1 calc R . .
C27 C 0.7425(2) 0.01747(16) 0.22940(19) 0.0573(5) Uani 1 1 d . . .
H27 H 0.7861 -0.0606 0.2222 0.069 Uiso 1 1 calc R . .
C28 C 0.7047(2) 0.05614(16) 0.13443(18) 0.0599(5) Uani 1 1 d . . .
H28 H 0.7228 0.0038 0.0624 0.072 Uiso 1 1 calc R . .
C29 C 0.63967(19) 0.17261(15) 0.14413(15) 0.0490(4) Uani 1 1 d . . .
H29 H 0.6144 0.1974 0.0786 0.059 Uiso 1 1 calc R . .
O1 O 0.44951(12) 0.38016(9) 0.06895(8) 0.0392(3) Uani 1 1 d . . .
O2 O 0.23544(13) 0.43267(10) -0.03820(9) 0.0480(3) Uani 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 O2 1.2054(17) . ?
C1 O1 1.3671(18) . ?
C1 C2 1.475(2) . ?
C2 C3 1.343(2) . ?
C2 C5 1.474(2) . ?
C3 C11 1.4790(19) . ?
C3 C4 1.507(2) . ?
C4 O1 1.4384(17) . ?
C4 C17 1.544(2) . ?
C5 C6 1.389(2) . ?
C5 C10 1.390(2) . ?
C6 C7 1.377(2) . ?
C7 C8 1.375(3) . ?
C8 C9 1.375(3) . ?
C9 C10 1.374(2) . ?
C11 C16 1.389(2) . ?
C11 C12 1.389(2) . ?
C12 C13 1.381(2) . ?
C13 C14 1.372(3) . ?
C14 C15 1.372(3) . ?
C15 C16 1.379(2) . ?
C17 C24 1.5226(19) . ?
C17 C18 1.525(2) . ?
C18 C23 1.384(2) . ?
C18 C19 1.388(2) . ?
C19 C20 1.379(2) . ?
C20 C21 1.370(3) . ?
C21 C22 1.374(3) . ?
C22 C23 1.385(2) . ?
C24 C29 1.383(2) . ?
C24 C25 1.387(2) . ?
C25 C26 1.379(2) . ?
C26 C27 1.374(3) . ?
C27 C28 1.367(3) . ?
C28 C29 1.389(2) . ?

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
O2 C1 O1 120.76(13) . . ?
O2 C1 C2 130.15(15) . . ?
O1 C1 C2 109.00(12) . . ?
C3 C2 C5 130.54(13) . . ?
C3 C2 C1 107.78(13) . . ?
C5 C2 C1 121.62(13) . . ?
C2 C3 C11 130.38(13) . . ?
C2 C3 C4 108.99(12) . . ?
C11 C3 C4 120.59(12) . . ?
O1 C4 C3 104.57(11) . . ?
O1 C4 C17 110.36(11) . . ?
C3 C4 C17 112.20(12) . . ?
C6 C5 C10 118.42(14) . . ?
C6 C5 C2 120.48(13) . . ?
C10 C5 C2 121.10(13) . . ?
C7 C6 C5 120.38(15) . . ?
C8 C7 C6 120.51(16) . . ?
C7 C8 C9 119.62(16) . . ?
C10 C9 C8 120.26(16) . . ?
C9 C10 C5 120.78(15) . . ?
C16 C11 C12 118.54(14) . . ?
C16 C11 C3 119.65(14) . . ?
C12 C11 C3 121.79(14) . . ?
C13 C12 C11 120.63(17) . . ?
C14 C13 C12 120.33(18) . . ?
C15 C14 C13 119.45(17) . . ?
C14 C15 C16 120.98(19) . . ?
C15 C16 C11 120.06(18) . . ?
C24 C17 C18 112.67(11) . . ?
C24 C17 C4 114.38(12) . . ?
C18 C17 C4 111.36(12) . . ?
C23 C18 C19 118.03(14) . . ?
C23 C18 C17 121.76(13) . . ?
C19 C18 C17 120.19(13) . . ?
C20 C19 C18 121.23(16) . . ?
C21 C20 C19 120.06(17) . . ?
C20 C21 C22 119.67(16) . . ?
C21 C22 C23 120.40(17) . . ?
C18 C23 C22 120.61(15) . . ?
C29 C24 C25 117.81(14) . . ?
C29 C24 C17 124.09(14) . . ?
C25 C24 C17 118.11(13) . . ?
C26 C25 C24 121.48(16) . . ?
C27 C26 C25 120.04(18) . . ?
C28 C27 C26 119.36(16) . . ?
C27 C28 C29 120.85(17) . . ?
C24 C29 C28 120.46(17) . . ?
C1 O1 C4 109.17(10) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.048
