# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_exp_4209
_database_code_depnum_ccdc_archive 'CCDC 1574444'
_audit_update_record             
;
2017-09-14 deposited with the CCDC.
2018-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 N2'
_chemical_formula_sum            'C30 H28 N2'
_chemical_formula_weight         416.54

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           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_H-M_alt 'P 21/c'
_space_group_name_Hall           '-P 2ybc'
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                   15.8276(7)
_cell_length_b                   16.5142(7)
_cell_length_c                   15.0083(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.514(6)
_cell_angle_gamma                90.00
_cell_volume                     3569.3(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2197
_cell_measurement_theta_min      3.1010
_cell_measurement_theta_max      24.9270

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1332
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9960
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12282
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6470
_reflns_number_gt                3417
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0680P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6470
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.037
_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
N3 N 0.71810(13) 0.60725(11) 0.82381(13) 0.0551(6) Uani 1 1 d . . .
N2 N 0.22638(13) 0.73493(13) 0.17827(14) 0.0610(6) Uani 1 1 d . . .
N1 N 0.70843(13) 0.89473(12) 0.82524(14) 0.0583(6) Uani 1 1 d . . .
C41 C 0.53207(14) 0.51639(13) 0.54879(15) 0.0473(6) Uani 1 1 d . . .
C8 C 0.64777(15) 0.86479(13) 0.73156(16) 0.0463(6) Uani 1 1 d . . .
C16 C 0.44061(14) 0.79373(13) 0.45173(16) 0.0463(6) Uani 1 1 d . . .
C11 C 0.51390(14) 0.81632(13) 0.54904(16) 0.0464(6) Uani 1 1 d . . .
C12 C 0.51452(15) 0.78637(14) 0.63572(17) 0.0498(6) Uani 1 1 d . . .
H12 H 0.4693 0.7490 0.6322 0.060 Uiso 1 1 calc R . .
C13 C 0.57914(15) 0.80945(13) 0.72678(16) 0.0475(6) Uani 1 1 d . . .
C9 C 0.65150(15) 0.89542(14) 0.64675(17) 0.0499(6) Uani 1 1 d . . .
C10 C 0.58461(15) 0.87004(14) 0.55726(16) 0.0512(6) Uani 1 1 d . . .
H10 H 0.5870 0.8897 0.5003 0.061 Uiso 1 1 calc R . .
C21 C 0.39312(14) 0.72079(14) 0.43679(16) 0.0505(6) Uani 1 1 d . . .
H21 H 0.4098 0.6841 0.4883 0.061 Uiso 1 1 calc R . .
C31 C 0.84473(15) 0.59090(13) 0.98166(15) 0.0476(6) Uani 1 1 d . . .
C39 C 0.66158(15) 0.60324(13) 0.64779(17) 0.0521(6) Uani 1 1 d . . .
C37 C 0.77983(15) 0.56323(14) 0.88402(16) 0.0521(6) Uani 1 1 d . . .
H37 H 0.7849 0.5102 0.8660 0.063 Uiso 1 1 calc R . .
C17 C 0.41541(15) 0.84619(13) 0.37279(16) 0.0519(6) Uani 1 1 d . . .
H17 H 0.4446 0.8963 0.3820 0.062 Uiso 1 1 calc R . .
C24 C 0.24304(16) 0.70867(14) 0.10891(18) 0.0552(7) Uani 1 1 d . . .
H24 H 0.3047 0.7000 0.1199 0.066 Uiso 1 1 calc R . .
C20 C 0.32182(15) 0.70088(14) 0.34785(17) 0.0518(6) Uani 1 1 d . . .
C43 C 0.58733(16) 0.51991(14) 0.72660(17) 0.0543(6) Uani 1 1 d . . .
C38 C 0.65628(15) 0.57485(13) 0.73213(16) 0.0486(6) Uani 1 1 d . . .
C40 C 0.60049(15) 0.57274(13) 0.55774(16) 0.0540(7) Uani 1 1 d . . .
H40 H 0.6055 0.5906 0.5014 0.065 Uiso 1 1 calc R . .
C19 C 0.30148(14) 0.75357(15) 0.26942(16) 0.0527(6) Uani 1 1 d . . .
C18 C 0.34829(16) 0.82686(14) 0.28034(16) 0.0531(6) Uani 1 1 d . . .
C42 C 0.52672(15) 0.49217(14) 0.63467(17) 0.0566(7) Uani 1 1 d . . .
H42 H 0.4805 0.4557 0.6307 0.068 Uiso 1 1 calc R . .
C25 C 0.17092(16) 0.69084(13) 0.01145(17) 0.0494(6) Uani 1 1 d . . .
C30 C 0.07798(16) 0.69699(14) -0.00823(17) 0.0554(7) Uani 1 1 d . . .
H30 H 0.0603 0.7108 0.0416 0.067 Uiso 1 1 calc R . .
C1 C 0.85991(17) 0.90505(14) 0.95589(17) 0.0555(7) Uani 1 1 d . . .
C7 C 0.79070(17) 0.87366(14) 0.86115(17) 0.0589(7) Uani 1 1 d . . .
H7 H 0.8102 0.8363 0.8272 0.071 Uiso 1 1 calc R . .
C32 C 0.83874(16) 0.66780(14) 1.01477(17) 0.0578(7) Uani 1 1 d . . .
H32 H 0.7925 0.7029 0.9749 0.069 Uiso 1 1 calc R . .
C15 C 0.57547(17) 0.77579(16) 0.81813(16) 0.0654(7) Uani 1 1 d . . .
H15A H 0.6228 0.7354 0.8458 0.098 Uiso 1 1 calc R . .
H15B H 0.5157 0.7519 0.8023 0.098 Uiso 1 1 calc R . .
H15C H 0.5856 0.8186 0.8647 0.098 Uiso 1 1 calc R . .
C29 C 0.01115(17) 0.68283(14) -0.10143(18) 0.0617(7) Uani 1 1 d . . .
H29 H -0.0515 0.6864 -0.1141 0.074 Uiso 1 1 calc R . .
C14 C 0.72427(17) 0.95496(16) 0.64907(17) 0.0669(7) Uani 1 1 d . . .
H14A H 0.7338 0.9946 0.6992 0.100 Uiso 1 1 calc R . .
H14B H 0.7041 0.9815 0.5867 0.100 Uiso 1 1 calc R . .
H14C H 0.7814 0.9269 0.6628 0.100 Uiso 1 1 calc R . .
C28 C 0.0371(2) 0.66347(15) -0.17535(19) 0.0644(8) Uani 1 1 d . . .
H28 H -0.0080 0.6548 -0.2384 0.077 Uiso 1 1 calc R . .
C36 C 0.91313(16) 0.53991(15) 1.04147(17) 0.0600(7) Uani 1 1 d . . .
H36 H 0.9178 0.4879 1.0202 0.072 Uiso 1 1 calc R . .
C26 C 0.19561(18) 0.67002(16) -0.06354(19) 0.0679(8) Uani 1 1 d . . .
H26 H 0.2581 0.6648 -0.0509 0.081 Uiso 1 1 calc R . .
C5 C 1.01662(18) 0.90981(18) 1.0752(2) 0.0725(8) Uani 1 1 d . . .
H5 H 1.0776 0.8916 1.0975 0.087 Uiso 1 1 calc R . .
C4 C 0.9937(2) 0.96571(19) 1.12714(19) 0.0738(9) Uani 1 1 d . . .
H4 H 1.0391 0.9867 1.1845 0.089 Uiso 1 1 calc R . .
C44 C 0.73307(18) 0.66514(15) 0.65254(18) 0.0752(8) Uani 1 1 d . . .
H44A H 0.7332 0.7086 0.6951 0.113 Uiso 1 1 calc R . .
H44B H 0.7184 0.6861 0.5881 0.113 Uiso 1 1 calc R . .
H44C H 0.7933 0.6403 0.6775 0.113 Uiso 1 1 calc R . .
C23 C 0.26657(18) 0.62483(15) 0.33697(19) 0.0742(8) Uani 1 1 d . . .
H23A H 0.2768 0.5889 0.2921 0.111 Uiso 1 1 calc R . .
H23B H 0.2018 0.6380 0.3122 0.111 Uiso 1 1 calc R . .
H23C H 0.2858 0.5989 0.3996 0.111 Uiso 1 1 calc R . .
C6 C 0.94986(18) 0.87981(16) 0.98925(18) 0.0692(8) Uani 1 1 d . . .
H6 H 0.9663 0.8418 0.9535 0.083 Uiso 1 1 calc R . .
C2 C 0.83636(18) 0.96065(17) 1.00967(18) 0.0670(8) Uani 1 1 d . . .
H2 H 0.7751 0.9777 0.9884 0.080 Uiso 1 1 calc R . .
C34 C 0.96906(18) 0.64127(18) 1.16468(18) 0.0711(8) Uani 1 1 d . . .
H34 H 1.0113 0.6584 1.2261 0.085 Uiso 1 1 calc R . .
C35 C 0.97535(18) 0.56522(17) 1.13323(18) 0.0689(8) Uani 1 1 d . . .
H35 H 1.0215 0.5302 1.1734 0.083 Uiso 1 1 calc R . .
C22 C 0.32636(19) 0.88489(16) 0.19633(17) 0.0733(8) Uani 1 1 d . . .
H22A H 0.3551 0.9362 0.2208 0.110 Uiso 1 1 calc R . .
H22B H 0.2603 0.8919 0.1632 0.110 Uiso 1 1 calc R . .
H22C H 0.3497 0.8636 0.1514 0.110 Uiso 1 1 calc R . .
C45 C 0.57718(19) 0.49000(18) 0.81651(18) 0.0802(9) Uani 1 1 d . . .
H45A H 0.6243 0.4504 0.8493 0.120 Uiso 1 1 calc R . .
H45B H 0.5170 0.4660 0.7977 0.120 Uiso 1 1 calc R . .
H45C H 0.5838 0.5346 0.8599 0.120 Uiso 1 1 calc R . .
C33 C 0.90020(18) 0.69303(16) 1.10576(18) 0.0695(8) Uani 1 1 d . . .
H33 H 0.8954 0.7448 1.1276 0.083 Uiso 1 1 calc R . .
C27 C 0.1290(2) 0.65682(17) -0.15686(19) 0.0779(9) Uani 1 1 d . . .
H27 H 0.1464 0.6435 -0.2071 0.094 Uiso 1 1 calc R . .
C3 C 0.9038(2) 0.99139(18) 1.09563(19) 0.0816(9) Uani 1 1 d . . .
H3 H 0.8880 1.0294 1.1318 0.098 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
N3 C37 1.252(3) . ?
N3 C38 1.421(2) . ?
N2 C24 1.253(3) . ?
N2 C19 1.425(3) . ?
N1 C7 1.235(3) . ?
N1 C8 1.422(3) . ?
C41 C42 1.385(3) . ?
C41 C40 1.391(3) . ?
C41 C41 1.495(4) 3_666 ?
C8 C9 1.393(3) . ?
C8 C13 1.398(3) . ?
C16 C21 1.388(3) . ?
C16 C17 1.386(3) . ?
C16 C11 1.487(3) . ?
C11 C12 1.388(3) . ?
C11 C10 1.393(3) . ?
C12 C13 1.378(3) . ?
C12 H12 0.9300 . ?
C13 C15 1.503(3) . ?
C9 C10 1.386(3) . ?
C9 C14 1.504(3) . ?
C10 H10 0.9300 . ?
C21 C20 1.383(3) . ?
C21 H21 0.9300 . ?
C31 C36 1.371(3) . ?
C31 C32 1.381(3) . ?
C31 C37 1.470(3) . ?
C39 C38 1.385(3) . ?
C39 C40 1.390(3) . ?
C39 C44 1.504(3) . ?
C37 H37 0.9300 . ?
C17 C18 1.390(3) . ?
C17 H17 0.9300 . ?
C24 C25 1.464(3) . ?
C24 H24 0.9300 . ?
C20 C19 1.390(3) . ?
C20 C23 1.500(3) . ?
C43 C42 1.391(3) . ?
C43 C38 1.395(3) . ?
C43 C45 1.507(3) . ?
C40 H40 0.9300 . ?
C19 C18 1.393(3) . ?
C18 C22 1.505(3) . ?
C42 H42 0.9300 . ?
C25 C26 1.379(3) . ?
C25 C30 1.379(3) . ?
C30 C29 1.379(3) . ?
C30 H30 0.9300 . ?
C1 C6 1.364(3) . ?
C1 C2 1.372(3) . ?
C1 C7 1.483(3) . ?
C7 H7 0.9300 . ?
C32 C33 1.372(3) . ?
C32 H32 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C29 C28 1.371(4) . ?
C29 H29 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C28 C27 1.367(4) . ?
C28 H28 0.9300 . ?
C36 C35 1.384(3) . ?
C36 H36 0.9300 . ?
C26 C27 1.377(3) . ?
C26 H26 0.9300 . ?
C5 C4 1.352(4) . ?
C5 C6 1.376(3) . ?
C5 H5 0.9300 . ?
C4 C3 1.367(4) . ?
C4 H4 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C6 H6 0.9300 . ?
C2 C3 1.385(3) . ?
C2 H2 0.9300 . ?
C34 C35 1.360(3) . ?
C34 C33 1.379(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C33 H33 0.9300 . ?
C27 H27 0.9300 . ?
C3 H3 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
C37 N3 C38 119.9(2) . . ?
C24 N2 C19 119.6(2) . . ?
C7 N1 C8 119.4(2) . . ?
C42 C41 C40 116.7(2) . . ?
C42 C41 C41 121.9(3) . 3_666 ?
C40 C41 C41 121.5(3) . 3_666 ?
C9 C8 C13 121.12(19) . . ?
C9 C8 N1 120.6(2) . . ?
C13 C8 N1 118.0(2) . . ?
C21 C16 C17 117.39(19) . . ?
C21 C16 C11 121.7(2) . . ?
C17 C16 C11 120.9(2) . . ?
C12 C11 C10 116.80(19) . . ?
C12 C11 C16 122.0(2) . . ?
C10 C11 C16 121.2(2) . . ?
C13 C12 C11 123.0(2) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C12 C13 C8 118.2(2) . . ?
C12 C13 C15 120.6(2) . . ?
C8 C13 C15 121.2(2) . . ?
C10 C9 C8 118.1(2) . . ?
C10 C9 C14 119.3(2) . . ?
C8 C9 C14 122.6(2) . . ?
C9 C10 C11 122.8(2) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C20 C21 C16 122.2(2) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
C36 C31 C32 118.8(2) . . ?
C36 C31 C37 119.8(2) . . ?
C32 C31 C37 121.4(2) . . ?
C38 C39 C40 119.0(2) . . ?
C38 C39 C44 121.1(2) . . ?
C40 C39 C44 119.9(2) . . ?
N3 C37 C31 123.5(2) . . ?
N3 C37 H37 118.2 . . ?
C31 C37 H37 118.2 . . ?
C16 C17 C18 122.6(2) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
N2 C24 C25 123.7(2) . . ?
N2 C24 H24 118.2 . . ?
C25 C24 H24 118.2 . . ?
C21 C20 C19 118.6(2) . . ?
C21 C20 C23 120.6(2) . . ?
C19 C20 C23 120.8(2) . . ?
C42 C43 C38 118.3(2) . . ?
C42 C43 C45 119.6(2) . . ?
C38 C43 C45 122.1(2) . . ?
C39 C38 C43 120.6(2) . . ?
C39 C38 N3 118.6(2) . . ?
C43 C38 N3 120.7(2) . . ?
C39 C40 C41 122.4(2) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C18 C19 C20 121.28(19) . . ?
C18 C19 N2 119.5(2) . . ?
C20 C19 N2 119.1(2) . . ?
C17 C18 C19 117.8(2) . . ?
C17 C18 C22 120.3(2) . . ?
C19 C18 C22 121.9(2) . . ?
C41 C42 C43 123.0(2) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C26 C25 C30 118.8(2) . . ?
C26 C25 C24 119.9(2) . . ?
C30 C25 C24 121.3(2) . . ?
C25 C30 C29 120.4(2) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C6 C1 C2 119.0(2) . . ?
C6 C1 C7 119.2(3) . . ?
C2 C1 C7 121.7(2) . . ?
N1 C7 C1 123.1(3) . . ?
N1 C7 H7 118.5 . . ?
C1 C7 H7 118.5 . . ?
C33 C32 C31 120.7(2) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C28 C29 120.3(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C31 C36 C35 120.6(2) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C25 C26 C27 120.9(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 C6 C5 120.9(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C32 C33 C34 119.7(2) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?

_diffrn_measured_fraction_theta_max 0.886
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.886
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.032
