# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_wql1
_database_code_depnum_ccdc_archive 'CCDC 1449877'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H32 N2 O2'
_chemical_formula_weight         584.69

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                   11.9786(15)
_cell_length_b                   12.3683(16)
_cell_length_c                   12.7772(17)
_cell_angle_alpha                76.842(2)
_cell_angle_beta                 66.138(2)
_cell_angle_gamma                62.478(2)
_cell_volume                     1533.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3673
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.10

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9696
_exptl_absorpt_correction_T_max  0.9846
_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            7881
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5368
_reflns_number_gt                4314
_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)+(0.0723P)²+0.2382P] 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         5368
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 0.35067(10) -0.36806(10) 0.06579(10) 0.0480(3) Uani 1 1 d . . .
C2 C 0.17915(14) -0.18977(13) 0.17478(13) 0.0357(3) Uani 1 1 d . . .
O3 O 0.41212(11) -0.28260(11) 0.15237(12) 0.0579(3) Uani 1 1 d . . .
C4 C 0.12333(15) -0.29501(13) 0.07628(14) 0.0393(4) Uani 1 1 d . . .
C5 C 0.08851(15) -0.20120(13) 0.14690(14) 0.0388(4) Uani 1 1 d . . .
H5A H -0.0008 -0.1459 0.1746 0.047 Uiso 1 1 calc R . .
C6 C 0.25669(15) -0.37772(14) 0.03710(14) 0.0414(4) Uani 1 1 d . . .
C7 C -0.00410(14) -0.00492(13) 0.28361(12) 0.0355(3) Uani 1 1 d . . .
C8 C 0.31932(15) -0.27905(14) 0.13365(14) 0.0418(4) Uani 1 1 d . . .
N9 N -0.20544(13) 0.15569(12) 0.31262(12) 0.0460(3) Uani 1 1 d . . .
C10 C 0.24586(14) 0.02201(13) 0.03599(13) 0.0355(3) Uani 1 1 d . . .
C11 C 0.31733(14) 0.09662(14) 0.00149(13) 0.0384(4) Uani 1 1 d . . .
N12 N 0.33423(13) 0.11212(13) 0.09610(12) 0.0459(3) Uani 1 1 d . . .
C13 C 0.22040(14) -0.00650(13) 0.15745(13) 0.0358(3) Uani 1 1 d . . .
C14 C 0.14704(14) -0.08258(13) 0.23949(13) 0.0369(3) Uani 1 1 d . . .
C15 C -0.22875(15) 0.06402(14) 0.39065(13) 0.0400(4) Uani 1 1 d . . .
C16 C -0.10487(15) -0.03880(14) 0.37391(13) 0.0372(3) Uani 1 1 d . . .
C17 C 0.22116(15) -0.00923(15) -0.04903(14) 0.0422(4) Uani 1 1 d . . .
H17A H 0.1740 -0.0573 -0.0299 0.051 Uiso 1 1 calc R . .
C18 C 0.03210(17) -0.30674(15) 0.04257(15) 0.0475(4) Uani 1 1 d . . .
H18A H -0.0577 -0.2517 0.0666 0.057 Uiso 1 1 calc R . .
C19 C 0.30027(18) -0.47208(15) -0.03048(16) 0.0520(4) Uani 1 1 d . . .
H19A H 0.3899 -0.5274 -0.0548 0.062 Uiso 1 1 calc R . .
C20 C 0.36206(16) 0.13956(16) -0.11161(15) 0.0478(4) Uani 1 1 d . . .
H20A H 0.4078 0.1891 -0.1321 0.057 Uiso 1 1 calc R . .
C21 C 0.27681(16) 0.04945(15) 0.18760(14) 0.0444(4) Uani 1 1 d . . .
H21A H 0.2764 0.0456 0.2613 0.053 Uiso 1 1 calc R . .
C22 C 0.31627(17) 0.28656(15) 0.17584(14) 0.0429(4) Uani 1 1 d . . .
C23 C 0.2077(2) -0.48222(16) -0.06097(16) 0.0566(5) Uani 1 1 d . . .
H23A H 0.2350 -0.5456 -0.1057 0.068 Uiso 1 1 calc R . .
C24 C -0.34869(17) 0.06289(18) 0.47159(15) 0.0514(4) Uani 1 1 d . . .
H24A H -0.4292 0.1321 0.4823 0.062 Uiso 1 1 calc R . .
C25 C -0.07025(16) 0.11182(14) 0.24983(14) 0.0429(4) Uani 1 1 d . . .
H25A H -0.0296 0.1566 0.1917 0.052 Uiso 1 1 calc R . .
C26 C 0.0745(2) -0.39911(16) -0.02580(16) 0.0544(5) Uani 1 1 d . . .
H26A H 0.0136 -0.4059 -0.0486 0.065 Uiso 1 1 calc R . .
C27 C -0.31059(16) 0.37885(15) 0.34711(14) 0.0478(4) Uani 1 1 d . . .
C28 C 0.33613(17) 0.10604(17) -0.19151(15) 0.0533(4) Uani 1 1 d . . .
H28A H 0.3649 0.1333 -0.2676 0.064 Uiso 1 1 calc R . .
C29 C 0.40426(17) 0.17957(17) 0.10101(17) 0.0532(5) Uani 1 1 d . . .
H29A H 0.4440 0.2085 0.0240 0.064 Uiso 1 1 calc R . .
H29B H 0.4767 0.1244 0.1292 0.064 Uiso 1 1 calc R . .
C30 C -0.30544(18) 0.27657(16) 0.29710(18) 0.0560(5) Uani 1 1 d . . .
H30A H -0.3930 0.2745 0.3313 0.067 Uiso 1 1 calc R . .
H30B H -0.2884 0.2952 0.2156 0.067 Uiso 1 1 calc R . .
C31 C -0.10529(18) -0.14608(16) 0.44000(15) 0.0490(4) Uani 1 1 d . . .
H31A H -0.0256 -0.2160 0.4306 0.059 Uiso 1 1 calc R . .
C32 C 0.26737(17) 0.03180(16) -0.16094(15) 0.0510(4) Uani 1 1 d . . .
H32A H 0.2525 0.0096 -0.2173 0.061 Uiso 1 1 calc R . .
C33 C 0.19311(18) -0.12910(17) 0.34527(15) 0.0521(4) Uani 1 1 d . . .
H33A H 0.1725 -0.0606 0.3839 0.078 Uiso 1 1 calc R . .
H33B H 0.2881 -0.1782 0.3205 0.078 Uiso 1 1 calc R . .
H33C H 0.1471 -0.1772 0.3967 0.078 Uiso 1 1 calc R . .
C34 C -0.34366(19) -0.0438(2) 0.53478(16) 0.0596(5) Uani 1 1 d . . .
H34A H -0.4222 -0.0467 0.5896 0.071 Uiso 1 1 calc R . .
C35 C 0.17941(19) 0.34385(17) 0.20204(17) 0.0573(5) Uani 1 1 d . . .
H35A H 0.1377 0.3139 0.1756 0.069 Uiso 1 1 calc R . .
C36 C -0.2240(2) -0.14744(19) 0.51875(16) 0.0592(5) Uani 1 1 d . . .
H36A H -0.2240 -0.2190 0.5619 0.071 Uiso 1 1 calc R . .
C37 C -0.2231(2) 0.36136(19) 0.39940(17) 0.0622(5) Uani 1 1 d . . .
H37A H -0.1590 0.2833 0.4074 0.075 Uiso 1 1 calc R . .
C38 C -0.40545(19) 0.49679(17) 0.33720(17) 0.0621(5) Uani 1 1 d . . .
H38A H -0.4659 0.5102 0.3024 0.074 Uiso 1 1 calc R . .
C39 C 0.3754(2) 0.33201(18) 0.21749(17) 0.0597(5) Uani 1 1 d . . .
H39A H 0.4678 0.2940 0.2010 0.072 Uiso 1 1 calc R . .
C40 C -0.4115(3) 0.59373(19) 0.3778(2) 0.0771(7) Uani 1 1 d . . .
H40A H -0.4757 0.6719 0.3704 0.092 Uiso 1 1 calc R . .
C41 C -0.3238(3) 0.5757(2) 0.4288(2) 0.0864(7) Uani 1 1 d . . .
H41A H -0.3272 0.6414 0.4557 0.104 Uiso 1 1 calc R . .
C42 C 0.1034(2) 0.4454(2) 0.2673(2) 0.0779(7) Uani 1 1 d . . .
H42A H 0.0111 0.4842 0.2838 0.094 Uiso 1 1 calc R . .
C43 C 0.2994(3) 0.4327(2) 0.2830(2) 0.0823(7) Uani 1 1 d . . .
H43A H 0.3405 0.4624 0.3104 0.099 Uiso 1 1 calc R . .
C44 C -0.2300(3) 0.4598(2) 0.4404(2) 0.0822(7) Uani 1 1 d . . .
H44A H -0.1706 0.4472 0.4760 0.099 Uiso 1 1 calc R . .
C45 C 0.1643(3) 0.4889(2) 0.3077(2) 0.0878(8) Uani 1 1 d . . .
H45A H 0.1131 0.5569 0.3521 0.105 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 C8 1.376(2) . ?
O1 C6 1.3762(19) . ?
C2 C5 1.343(2) . ?
C2 C8 1.467(2) . ?
C2 C14 1.536(2) . ?
O3 C8 1.2084(19) . ?
C4 C6 1.387(2) . ?
C4 C18 1.399(2) . ?
C4 C5 1.435(2) . ?
C5 H5A 0.9300 . ?
C6 C19 1.382(2) . ?
C7 C25 1.354(2) . ?
C7 C16 1.444(2) . ?
C7 C14 1.527(2) . ?
N9 C25 1.377(2) . ?
N9 C15 1.382(2) . ?
N9 C30 1.453(2) . ?
C10 C17 1.405(2) . ?
C10 C11 1.421(2) . ?
C10 C13 1.447(2) . ?
C11 N12 1.371(2) . ?
C11 C20 1.395(2) . ?
N12 C21 1.368(2) . ?
N12 C29 1.455(2) . ?
C13 C21 1.359(2) . ?
C13 C14 1.525(2) . ?
C14 C33 1.555(2) . ?
C15 C24 1.394(2) . ?
C15 C16 1.410(2) . ?
C16 C31 1.402(2) . ?
C17 C32 1.377(2) . ?
C17 H17A 0.9300 . ?
C18 C26 1.373(2) . ?
C18 H18A 0.9300 . ?
C19 C23 1.377(3) . ?
C19 H19A 0.9300 . ?
C20 C28 1.371(3) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C35 1.376(2) . ?
C22 C39 1.382(2) . ?
C22 C29 1.499(2) . ?
C23 C26 1.385(3) . ?
C23 H23A 0.9300 . ?
C24 C34 1.370(3) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C37 1.373(3) . ?
C27 C38 1.391(2) . ?
C27 C30 1.509(3) . ?
C28 C32 1.396(3) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C36 1.375(2) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.387(3) . ?
C34 H34A 0.9300 . ?
C35 C42 1.381(3) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C44 1.387(3) . ?
C37 H37A 0.9300 . ?
C38 C40 1.373(3) . ?
C38 H38A 0.9300 . ?
C39 C43 1.374(3) . ?
C39 H39A 0.9300 . ?
C40 C41 1.360(4) . ?
C40 H40A 0.9300 . ?
C41 C44 1.374(4) . ?
C41 H41A 0.9300 . ?
C42 C45 1.372(4) . ?
C42 H42A 0.9300 . ?
C43 C45 1.360(4) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?

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
C8 O1 C6 123.06(12) . . ?
C5 C2 C8 118.50(14) . . ?
C5 C2 C14 123.75(13) . . ?
C8 C2 C14 117.56(13) . . ?
C6 C4 C18 118.05(15) . . ?
C6 C4 C5 117.72(14) . . ?
C18 C4 C5 124.22(14) . . ?
C2 C5 C4 122.90(14) . . ?
C2 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
O1 C6 C19 117.66(14) . . ?
O1 C6 C4 120.13(14) . . ?
C19 C6 C4 122.20(16) . . ?
C25 C7 C16 105.94(13) . . ?
C25 C7 C14 127.01(14) . . ?
C16 C7 C14 126.98(13) . . ?
O3 C8 O1 115.64(14) . . ?
O3 C8 C2 126.69(15) . . ?
O1 C8 C2 117.66(13) . . ?
C25 N9 C15 107.99(13) . . ?
C25 N9 C30 125.53(15) . . ?
C15 N9 C30 126.47(14) . . ?
C17 C10 C11 117.54(14) . . ?
C17 C10 C13 135.83(14) . . ?
C11 C10 C13 106.59(13) . . ?
N12 C11 C20 129.38(14) . . ?
N12 C11 C10 107.85(14) . . ?
C20 C11 C10 122.75(15) . . ?
C21 N12 C11 108.31(12) . . ?
C21 N12 C29 124.46(14) . . ?
C11 N12 C29 127.20(14) . . ?
C21 C13 C10 105.64(13) . . ?
C21 C13 C14 124.81(14) . . ?
C10 C13 C14 129.54(13) . . ?
C13 C14 C7 110.49(12) . . ?
C13 C14 C2 108.20(12) . . ?
C7 C14 C2 110.30(12) . . ?
C13 C14 C33 109.55(12) . . ?
C7 C14 C33 107.30(12) . . ?
C2 C14 C33 111.02(13) . . ?
N9 C15 C24 129.91(15) . . ?
N9 C15 C16 107.63(13) . . ?
C24 C15 C16 122.43(15) . . ?
C31 C16 C15 117.73(14) . . ?
C31 C16 C7 135.09(15) . . ?
C15 C16 C7 107.13(13) . . ?
C32 C17 C10 119.52(15) . . ?
C32 C17 H17A 120.2 . . ?
C10 C17 H17A 120.2 . . ?
C26 C18 C4 120.27(16) . . ?
C26 C18 H18A 119.9 . . ?
C4 C18 H18A 119.9 . . ?
C23 C19 C6 118.37(17) . . ?
C23 C19 H19A 120.8 . . ?
C6 C19 H19A 120.8 . . ?
C28 C20 C11 117.51(16) . . ?
C28 C20 H20A 121.2 . . ?
C11 C20 H20A 121.2 . . ?
C13 C21 N12 111.60(14) . . ?
C13 C21 H21A 124.2 . . ?
N12 C21 H21A 124.2 . . ?
C35 C22 C39 118.50(17) . . ?
C35 C22 C29 122.77(16) . . ?
C39 C22 C29 118.71(16) . . ?
C19 C23 C26 120.80(16) . . ?
C19 C23 H23A 119.6 . . ?
C26 C23 H23A 119.6 . . ?
C34 C24 C15 117.61(17) . . ?
C34 C24 H24A 121.2 . . ?
C15 C24 H24A 121.2 . . ?
C7 C25 N9 111.29(14) . . ?
C7 C25 H25A 124.4 . . ?
N9 C25 H25A 124.4 . . ?
C18 C26 C23 120.27(17) . . ?
C18 C26 H26A 119.9 . . ?
C23 C26 H26A 119.9 . . ?
C37 C27 C38 118.25(18) . . ?
C37 C27 C30 122.84(16) . . ?
C38 C27 C30 118.88(17) . . ?
C20 C28 C32 121.32(17) . . ?
C20 C28 H28A 119.3 . . ?
C32 C28 H28A 119.3 . . ?
N12 C29 C22 113.93(14) . . ?
N12 C29 H29A 108.8 . . ?
C22 C29 H29A 108.8 . . ?
N12 C29 H29B 108.8 . . ?
C22 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N9 C30 C27 115.72(15) . . ?
N9 C30 H30A 108.4 . . ?
C27 C30 H30A 108.4 . . ?
N9 C30 H30B 108.4 . . ?
C27 C30 H30B 108.4 . . ?
H30A C30 H30B 107.4 . . ?
C36 C31 C16 119.72(17) . . ?
C36 C31 H31A 120.1 . . ?
C16 C31 H31A 120.1 . . ?
C17 C32 C28 121.35(16) . . ?
C17 C32 H32A 119.3 . . ?
C28 C32 H32A 119.3 . . ?
C14 C33 H33A 109.5 . . ?
C14 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C14 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C24 C34 C36 121.47(17) . . ?
C24 C34 H34A 119.3 . . ?
C36 C34 H34A 119.3 . . ?
C22 C35 C42 120.6(2) . . ?
C22 C35 H35A 119.7 . . ?
C42 C35 H35A 119.7 . . ?
C31 C36 C34 121.02(17) . . ?
C31 C36 H36A 119.5 . . ?
C34 C36 H36A 119.5 . . ?
C27 C37 C44 120.2(2) . . ?
C27 C37 H37A 119.9 . . ?
C44 C37 H37A 119.9 . . ?
C40 C38 C27 121.2(2) . . ?
C40 C38 H38A 119.4 . . ?
C27 C38 H38A 119.4 . . ?
C43 C39 C22 120.8(2) . . ?
C43 C39 H39A 119.6 . . ?
C22 C39 H39A 119.6 . . ?
C41 C40 C38 120.1(2) . . ?
C41 C40 H40A 119.9 . . ?
C38 C40 H40A 119.9 . . ?
C40 C41 C44 119.6(2) . . ?
C40 C41 H41A 120.2 . . ?
C44 C41 H41A 120.2 . . ?
C45 C42 C35 119.9(2) . . ?
C45 C42 H42A 120.1 . . ?
C35 C42 H42A 120.1 . . ?
C45 C43 C39 120.1(2) . . ?
C45 C43 H43A 119.9 . . ?
C39 C43 H43A 119.9 . . ?
C41 C44 C37 120.6(2) . . ?
C41 C44 H44A 119.7 . . ?
C37 C44 H44A 119.7 . . ?
C43 C45 C42 120.1(2) . . ?
C43 C45 H45A 119.9 . . ?
C42 C45 H45A 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.039
