# 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_mo_20170310b_0m
_audit_block_doi                 10.5517/ccdc.csd.cc1q7ql8
_database_code_depnum_ccdc_archive 'CCDC 1586350'
_audit_update_record             
;
2017-11-18 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 N2'
_chemical_formula_sum            'C32 H28 N2'
_chemical_formula_weight         440.56

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'

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

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

_cell_length_a                   10.474(5)
_cell_length_b                   10.511(5)
_cell_length_c                   13.935(6)
_cell_angle_alpha                87.432(8)
_cell_angle_beta                 75.479(7)
_cell_angle_gamma                71.405(8)
_cell_volume                     1406.6(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3842
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.01

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9798
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
; 
 ome uncoordinated solvent molecules such as EtCOOEt molecules 
 were found to be badly disordered. Attempts to model the disorder were 
 unsatisfactory. The contributions to the scattering factors due to these 
 solvent molecules were removed by use of the utility SQUEEZE (Sluis and 
 Spek, 1990) in PLATON98 (Spek, 1998). PLATON98 was used as incorporated 
 in WinGX (Farrugia, 1999).
;

_diffrn_ambient_temperature      100(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 area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7198
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5138
_reflns_number_gt                3370
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'

_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)+(0.1726P)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         5138
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0806
_refine_ls_wR_factor_ref         0.2391
_refine_ls_wR_factor_gt          0.2169
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_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
N1 N 0.3238(2) 1.09929(19) 0.44668(14) 0.0268(5) Uani 1 1 d . . .
N2 N 0.8462(2) 0.78042(18) 0.34635(14) 0.0247(5) Uani 1 1 d . . .
H2 H 0.8057 0.7815 0.4083 0.030 Uiso 1 1 calc R . .
C1 C 0.3179(2) 1.1929(2) 0.37437(18) 0.0266(5) Uani 1 1 d . . .
C2 C 0.2197(3) 1.3232(2) 0.39910(19) 0.0327(6) Uani 1 1 d . . .
H2A H 0.1628 1.3435 0.4631 0.039 Uiso 1 1 calc R . .
C3 C 0.2084(3) 1.4200(3) 0.3284(2) 0.0380(6) Uani 1 1 d . . .
H3 H 0.1436 1.5050 0.3447 0.046 Uiso 1 1 calc R . .
C4 C 0.2947(3) 1.3898(2) 0.2324(2) 0.0377(6) Uani 1 1 d . . .
H4 H 0.2855 1.4551 0.1850 0.045 Uiso 1 1 calc R . .
C5 C 0.3926(3) 1.2657(2) 0.20641(19) 0.0332(6) Uani 1 1 d . . .
H5 H 0.4490 1.2483 0.1421 0.040 Uiso 1 1 calc R . .
C6 C 0.4085(2) 1.1625(2) 0.27800(17) 0.0257(5) Uani 1 1 d . . .
C7 C 0.5096(2) 1.0324(2) 0.25568(17) 0.0245(5) Uani 1 1 d . . .
C8 C 0.5165(2) 0.9388(2) 0.33000(16) 0.0228(5) Uani 1 1 d . . .
C9 C 0.4181(2) 0.9803(2) 0.42319(17) 0.0253(5) Uani 1 1 d . . .
H9 H 0.4207 0.9171 0.4722 0.030 Uiso 1 1 calc R . .
C10 C 0.6186(2) 0.7988(2) 0.31981(17) 0.0247(5) Uani 1 1 d . . .
C11 C 0.5695(2) 0.6974(2) 0.36011(17) 0.0256(5) Uani 1 1 d . . .
H11 H 0.4752 0.7241 0.3915 0.031 Uiso 1 1 calc R . .
C12 C 0.6433(3) 0.5516(2) 0.36162(17) 0.0257(5) Uani 1 1 d . . .
C13 C 0.5625(3) 0.4655(3) 0.3706(2) 0.0338(6) Uani 1 1 d . . .
H13 H 0.4672 0.5016 0.3774 0.041 Uiso 1 1 calc R . .
C14 C 0.6238(3) 0.3272(3) 0.3694(2) 0.0365(6) Uani 1 1 d . . .
H14 H 0.5686 0.2721 0.3744 0.044 Uiso 1 1 calc R . .
C15 C 0.7662(3) 0.2685(2) 0.36096(17) 0.0318(6) Uani 1 1 d . . .
C16 C 0.8448(3) 0.3546(2) 0.35602(17) 0.0299(5) Uani 1 1 d . . .
H16 H 0.9394 0.3180 0.3524 0.036 Uiso 1 1 calc R . .
C17 C 0.7865(3) 0.4931(2) 0.35628(17) 0.0280(5) Uani 1 1 d . . .
H17 H 0.8420 0.5476 0.3529 0.034 Uiso 1 1 calc R . .
C18 C 0.8325(3) 0.1179(2) 0.3596(2) 0.0389(7) Uani 1 1 d . . .
H18A H 0.8072 0.0861 0.4250 0.058 Uiso 1 1 calc R . .
H18B H 0.9319 0.0959 0.3383 0.058 Uiso 1 1 calc R . .
H18C H 0.8007 0.0762 0.3145 0.058 Uiso 1 1 calc R . .
C19 C 0.7702(2) 0.7781(2) 0.27184(17) 0.0256(5) Uani 1 1 d . . .
H19A H 0.8109 0.6924 0.2351 0.031 Uiso 1 1 calc R . .
H19B H 0.7783 0.8482 0.2253 0.031 Uiso 1 1 calc R . .
C20 C 0.9821(2) 0.7809(2) 0.31819(17) 0.0241(5) Uani 1 1 d . . .
C21 C 1.0625(3) 0.7554(2) 0.21960(18) 0.0288(6) Uani 1 1 d . . .
H21 H 1.0230 0.7400 0.1703 0.035 Uiso 1 1 calc R . .
C22 C 1.2002(3) 0.7529(3) 0.1951(2) 0.0367(6) Uani 1 1 d . . .
H22 H 1.2517 0.7355 0.1295 0.044 Uiso 1 1 calc R . .
C23 C 1.2625(3) 0.7759(3) 0.2667(2) 0.0432(7) Uani 1 1 d . . .
H23 H 1.3546 0.7746 0.2498 0.052 Uiso 1 1 calc R . .
C24 C 1.1831(3) 0.8010(3) 0.3650(2) 0.0374(6) Uani 1 1 d . . .
H24 H 1.2231 0.8167 0.4140 0.045 Uiso 1 1 calc R . .
C25 C 1.0463(2) 0.8029(2) 0.39058(18) 0.0277(5) Uani 1 1 d . . .
H25 H 0.9958 0.8190 0.4565 0.033 Uiso 1 1 calc R . .
C26 C 0.6042(3) 0.9979(2) 0.15385(17) 0.0266(5) Uani 1 1 d . . .
C27 C 0.7003(3) 1.0660(2) 0.11441(18) 0.0327(6) Uani 1 1 d . . .
H27 H 0.7025 1.1369 0.1508 0.039 Uiso 1 1 calc R . .
C28 C 0.7921(3) 1.0284(3) 0.02171(19) 0.0392(7) Uani 1 1 d . . .
H28 H 0.8555 1.0742 -0.0029 0.047 Uiso 1 1 calc R . .
C29 C 0.7909(3) 0.9231(3) -0.0350(2) 0.0422(7) Uani 1 1 d . . .
C30 C 0.6951(3) 0.8562(3) 0.00399(19) 0.0407(7) Uani 1 1 d . . .
H30 H 0.6929 0.7854 -0.0327 0.049 Uiso 1 1 calc R . .
C31 C 0.6028(3) 0.8929(2) 0.09652(19) 0.0339(6) Uani 1 1 d . . .
H31 H 0.5393 0.8470 0.1206 0.041 Uiso 1 1 calc R . .
C32 C 0.8902(4) 0.8841(4) -0.1369(2) 0.0601(9) Uani 1 1 d . . .
H32A H 0.8629 0.9527 -0.1824 0.090 Uiso 1 1 calc R . .
H32B H 0.8875 0.8004 -0.1598 0.090 Uiso 1 1 calc R . .
H32C H 0.9829 0.8745 -0.1328 0.090 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
N1 C9 1.317(3) . ?
N1 C1 1.375(3) . ?
N2 C20 1.380(3) . ?
N2 C19 1.463(3) . ?
N2 H2 0.8600 . ?
C1 C6 1.419(4) . ?
C1 C2 1.421(4) . ?
C2 C3 1.382(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.399(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.439(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.427(3) . ?
C7 C8 1.395(3) . ?
C7 C26 1.496(3) . ?
C8 C9 1.426(3) . ?
C8 C10 1.506(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(3) . ?
C10 C19 1.509(3) . ?
C11 C12 1.482(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.405(3) . ?
C12 C17 1.412(4) . ?
C13 C14 1.389(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(3) . ?
C15 C18 1.511(3) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.406(4) . ?
C20 C25 1.408(3) . ?
C21 C22 1.388(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.400(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.397(3) . ?
C26 C27 1.405(3) . ?
C27 C28 1.389(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(4) . ?
C29 C32 1.518(4) . ?
C30 C31 1.389(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N1 C1 117.3(2) . . ?
C20 N2 C19 120.66(18) . . ?
C20 N2 H2 119.7 . . ?
C19 N2 H2 119.7 . . ?
N1 C1 C6 121.5(2) . . ?
N1 C1 C2 118.2(2) . . ?
C6 C1 C2 120.3(2) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7 119.4(2) . . ?
C1 C6 C5 117.7(2) . . ?
C7 C6 C5 122.9(2) . . ?
C8 C7 C6 118.7(2) . . ?
C8 C7 C26 121.3(2) . . ?
C6 C7 C26 120.04(19) . . ?
C7 C8 C9 116.7(2) . . ?
C7 C8 C10 125.6(2) . . ?
C9 C8 C10 117.75(18) . . ?
N1 C9 C8 126.4(2) . . ?
N1 C9 H9 116.8 . . ?
C8 C9 H9 116.8 . . ?
C11 C10 C8 117.7(2) . . ?
C11 C10 C19 123.1(2) . . ?
C8 C10 C19 119.05(18) . . ?
C10 C11 C12 130.1(2) . . ?
C10 C11 H11 115.0 . . ?
C12 C11 H11 115.0 . . ?
C13 C12 C17 117.8(2) . . ?
C13 C12 C11 116.7(2) . . ?
C17 C12 C11 125.43(19) . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 121.8(2) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 117.4(2) . . ?
C16 C15 C18 121.0(2) . . ?
C14 C15 C18 121.6(2) . . ?
C17 C16 C15 122.1(2) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C12 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C10 110.99(18) . . ?
N2 C19 H19A 109.4 . . ?
C10 C19 H19A 109.4 . . ?
N2 C19 H19B 109.4 . . ?
C10 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N2 C20 C21 122.7(2) . . ?
N2 C20 C25 119.5(2) . . ?
C21 C20 C25 117.7(2) . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 121.3(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 118.3(2) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C25 C24 C23 121.1(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 120.9(2) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C31 C26 C27 118.0(2) . . ?
C31 C26 C7 120.5(2) . . ?
C27 C26 C7 121.5(2) . . ?
C28 C27 C26 120.8(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 121.1(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 118.1(2) . . ?
C30 C29 C32 121.2(3) . . ?
C28 C29 C32 120.7(3) . . ?
C31 C30 C29 121.3(2) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C26 120.8(2) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C6 0.7(3) . . . . ?
C9 N1 C1 C2 -178.14(19) . . . . ?
N1 C1 C2 C3 -178.9(2) . . . . ?
C6 C1 C2 C3 2.2(3) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
N1 C1 C6 C7 -0.9(3) . . . . ?
C2 C1 C6 C7 177.91(19) . . . . ?
N1 C1 C6 C5 178.52(19) . . . . ?
C2 C1 C6 C5 -2.7(3) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C4 C5 C6 C7 -179.2(2) . . . . ?
C1 C6 C7 C8 -0.3(3) . . . . ?
C5 C6 C7 C8 -179.7(2) . . . . ?
C1 C6 C7 C26 178.89(19) . . . . ?
C5 C6 C7 C26 -0.5(3) . . . . ?
C6 C7 C8 C9 1.6(3) . . . . ?
C26 C7 C8 C9 -177.62(18) . . . . ?
C6 C7 C8 C10 -178.52(18) . . . . ?
C26 C7 C8 C10 2.3(3) . . . . ?
C1 N1 C9 C8 0.8(3) . . . . ?
C7 C8 C9 N1 -1.9(3) . . . . ?
C10 C8 C9 N1 178.2(2) . . . . ?
C7 C8 C10 C11 -137.8(2) . . . . ?
C9 C8 C10 C11 42.1(3) . . . . ?
C7 C8 C10 C19 46.0(3) . . . . ?
C9 C8 C10 C19 -134.1(2) . . . . ?
C8 C10 C11 C12 179.7(2) . . . . ?
C19 C10 C11 C12 -4.3(4) . . . . ?
C10 C11 C12 C13 -154.6(2) . . . . ?
C10 C11 C12 C17 26.4(4) . . . . ?
C17 C12 C13 C14 -3.0(4) . . . . ?
C11 C12 C13 C14 177.9(2) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C13 C14 C15 C16 1.5(4) . . . . ?
C13 C14 C15 C18 -179.9(2) . . . . ?
C14 C15 C16 C17 -2.0(4) . . . . ?
C18 C15 C16 C17 179.4(2) . . . . ?
C15 C16 C17 C12 0.0(4) . . . . ?
C13 C12 C17 C16 2.5(4) . . . . ?
C11 C12 C17 C16 -178.5(2) . . . . ?
C20 N2 C19 C10 -171.52(18) . . . . ?
C11 C10 C19 N2 -82.8(3) . . . . ?
C8 C10 C19 N2 93.2(2) . . . . ?
C19 N2 C20 C21 -11.6(3) . . . . ?
C19 N2 C20 C25 170.77(19) . . . . ?
N2 C20 C21 C22 -178.0(2) . . . . ?
C25 C20 C21 C22 -0.3(3) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 C20 -0.6(4) . . . . ?
N2 C20 C25 C24 178.5(2) . . . . ?
C21 C20 C25 C24 0.8(3) . . . . ?
C8 C7 C26 C31 60.1(3) . . . . ?
C6 C7 C26 C31 -119.1(2) . . . . ?
C8 C7 C26 C27 -117.4(2) . . . . ?
C6 C7 C26 C27 63.4(3) . . . . ?
C31 C26 C27 C28 -0.8(4) . . . . ?
C7 C26 C27 C28 176.8(2) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C27 C28 C29 C32 179.1(3) . . . . ?
C28 C29 C30 C31 0.2(4) . . . . ?
C32 C29 C30 C31 -179.1(3) . . . . ?
C29 C30 C31 C26 -0.6(4) . . . . ?
C27 C26 C31 C30 0.8(4) . . . . ?
C7 C26 C31 C30 -176.8(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 N1 0.86 2.29 3.066(3) 149.6 2_676

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_mo_20171008c_0m
_audit_block_doi                 10.5517/ccdc.csd.cc1q7qm9
_database_code_depnum_ccdc_archive 'CCDC 1586351'
_audit_update_record             
;
2017-11-18 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H21 N O'
_chemical_formula_sum            'C26 H21 N O'
_chemical_formula_weight         363.44

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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.8683(7)
_cell_length_b                   10.5050(8)
_cell_length_c                   10.8101(8)
_cell_angle_alpha                110.935(2)
_cell_angle_beta                 95.718(2)
_cell_angle_gamma                105.727(2)
_cell_volume                     983.13(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3907
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.13

_exptl_crystal_description       Block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9788
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13375
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3830
_reflns_number_gt                2823
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'

_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)+(0.0924P)²+0.0426P] 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         3830
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1514
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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 0.17271(19) 0.95392(16) 0.62272(15) 0.0779(5) Uani 1 1 d . . .
N1 N 0.40668(14) 0.66238(15) 0.65074(14) 0.0444(3) Uani 1 1 d . . .
C1 C 0.31490(17) 0.53383(17) 0.64225(15) 0.0385(4) Uani 1 1 d . . .
C2 C 0.35591(19) 0.40890(19) 0.58878(18) 0.0493(4) Uani 1 1 d . . .
H2 H 0.4429 0.4159 0.5611 0.059 Uiso 1 1 calc R . .
C3 C 0.2685(2) 0.27928(19) 0.57792(19) 0.0543(5) Uani 1 1 d . . .
H3 H 0.2970 0.1983 0.5440 0.065 Uiso 1 1 calc R . .
C4 C 0.1364(2) 0.26575(19) 0.61698(19) 0.0526(4) Uani 1 1 d . . .
H4 H 0.0772 0.1758 0.6075 0.063 Uiso 1 1 calc R . .
C5 C 0.09378(18) 0.38352(17) 0.66887(17) 0.0449(4) Uani 1 1 d . . .
H5 H 0.0051 0.3730 0.6936 0.054 Uiso 1 1 calc R . .
C6 C 0.18305(16) 0.52184(16) 0.68564(14) 0.0356(3) Uani 1 1 d . . .
C7 C 0.14740(15) 0.65043(16) 0.74476(14) 0.0347(3) Uani 1 1 d . . .
C8 C 0.24316(16) 0.77929(16) 0.75647(15) 0.0364(3) Uani 1 1 d . . .
C9 C 0.36925(17) 0.77720(17) 0.70477(16) 0.0418(4) Uani 1 1 d . . .
H9 H 0.4303 0.8644 0.7096 0.050 Uiso 1 1 calc R . .
C10 C 0.00994(16) 0.64374(15) 0.79308(15) 0.0357(3) Uani 1 1 d . . .
C11 C -0.10490(17) 0.65873(17) 0.72088(16) 0.0416(4) Uani 1 1 d . . .
H11 H -0.0958 0.6739 0.6420 0.050 Uiso 1 1 calc R . .
C12 C -0.23249(17) 0.65138(18) 0.76472(17) 0.0457(4) Uani 1 1 d . . .
H12 H -0.3083 0.6612 0.7146 0.055 Uiso 1 1 calc R . .
C13 C -0.24952(17) 0.62958(17) 0.88205(17) 0.0438(4) Uani 1 1 d . . .
C14 C -0.13393(19) 0.61664(19) 0.95468(18) 0.0499(4) Uani 1 1 d . . .
H14 H -0.1425 0.6035 1.0346 0.060 Uiso 1 1 calc R . .
C15 C -0.00647(18) 0.62276(19) 0.91128(17) 0.0468(4) Uani 1 1 d . . .
H15 H 0.0691 0.6128 0.9615 0.056 Uiso 1 1 calc R . .
C16 C -0.3886(2) 0.6208(2) 0.9297(2) 0.0655(5) Uani 1 1 d . . .
H16A H -0.4233 0.6945 0.9202 0.098 Uiso 1 1 calc R . .
H16B H -0.3722 0.6345 1.0234 0.098 Uiso 1 1 calc R . .
H16C H -0.4590 0.5277 0.8761 0.098 Uiso 1 1 calc R . .
C17 C 0.1819(2) 0.99364(19) 0.7431(2) 0.0551(5) Uani 1 1 d . . .
H17 H 0.1638 1.0791 0.7874 0.066 Uiso 1 1 calc R . .
C18 C 0.21915(17) 0.91950(17) 0.82596(17) 0.0423(4) Uani 1 1 d . . .
C19 C 0.22597(18) 0.98142(17) 0.96009(17) 0.0461(4) Uani 1 1 d . . .
H19 H 0.2032 1.0662 0.9889 0.055 Uiso 1 1 calc R . .
C20 C 0.26388(18) 0.93478(17) 1.06695(16) 0.0447(4) Uani 1 1 d . . .
C21 C 0.2044(2) 0.96902(19) 1.18139(18) 0.0530(5) Uani 1 1 d . . .
H21 H 0.1457 1.0263 1.1909 0.064 Uiso 1 1 calc R . .
C22 C 0.2305(2) 0.9200(2) 1.28063(18) 0.0560(5) Uani 1 1 d . . .
H22 H 0.1867 0.9423 1.3542 0.067 Uiso 1 1 calc R . .
C23 C 0.3206(2) 0.8382(2) 1.27315(18) 0.0528(4) Uani 1 1 d . . .
C24 C 0.3853(2) 0.8098(2) 1.16256(18) 0.0548(5) Uani 1 1 d . . .
H24 H 0.4489 0.7578 1.1567 0.066 Uiso 1 1 calc R . .
C25 C 0.35862(19) 0.85570(19) 1.06154(17) 0.0511(4) Uani 1 1 d . . .
H25 H 0.4038 0.8342 0.9889 0.061 Uiso 1 1 calc R . .
C26 C 0.3493(3) 0.7835(3) 1.3808(2) 0.0784(7) Uani 1 1 d . . .
H26A H 0.4409 0.8444 1.4410 0.118 Uiso 1 1 calc R . .
H26B H 0.3506 0.6866 1.3388 0.118 Uiso 1 1 calc R . .
H26C H 0.2746 0.7847 1.4313 0.118 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 C17 1.202(2) . ?
N1 C9 1.309(2) . ?
N1 C1 1.373(2) . ?
C1 C6 1.416(2) . ?
C1 C2 1.419(2) . ?
C2 C3 1.357(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.416(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.429(2) . ?
C7 C8 1.379(2) . ?
C7 C10 1.4945(19) . ?
C8 C9 1.416(2) . ?
C8 C18 1.491(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(2) . ?
C10 C15 1.390(2) . ?
C11 C12 1.381(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(2) . ?
C13 C16 1.505(2) . ?
C14 C15 1.379(2) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.460(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.346(2) . ?
C19 C20 1.460(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(2) . ?
C20 C25 1.402(2) . ?
C21 C22 1.376(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(2) . ?
C23 C26 1.504(3) . ?
C24 C25 1.372(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N1 C1 117.02(13) . . ?
N1 C1 C6 122.74(13) . . ?
N1 C1 C2 118.01(14) . . ?
C6 C1 C2 119.25(15) . . ?
C3 C2 C1 120.17(16) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.95(15) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.40(16) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.74(16) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.43(13) . . ?
C1 C6 C7 118.12(13) . . ?
C5 C6 C7 123.45(14) . . ?
C8 C7 C6 118.29(13) . . ?
C8 C7 C10 121.49(13) . . ?
C6 C7 C10 120.21(13) . . ?
C7 C8 C9 118.53(13) . . ?
C7 C8 C18 121.58(13) . . ?
C9 C8 C18 119.86(13) . . ?
N1 C9 C8 125.22(14) . . ?
N1 C9 H9 117.4 . . ?
C8 C9 H9 117.4 . . ?
C11 C10 C15 118.18(14) . . ?
C11 C10 C7 120.71(13) . . ?
C15 C10 C7 121.10(13) . . ?
C12 C11 C10 120.82(14) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 121.14(15) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 117.80(14) . . ?
C14 C13 C16 120.90(16) . . ?
C12 C13 C16 121.29(16) . . ?
C15 C14 C13 121.51(15) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C10 120.53(15) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C18 125.74(16) . . ?
O1 C17 H17 117.1 . . ?
C18 C17 H17 117.1 . . ?
C19 C18 C17 117.33(14) . . ?
C19 C18 C8 124.52(14) . . ?
C17 C18 C8 118.13(14) . . ?
C18 C19 C20 129.40(14) . . ?
C18 C19 H19 115.3 . . ?
C20 C19 H19 115.3 . . ?
C21 C20 C25 116.99(16) . . ?
C21 C20 C19 119.67(15) . . ?
C25 C20 C19 123.34(15) . . ?
C22 C21 C20 121.54(16) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 121.36(16) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 117.13(17) . . ?
C22 C23 C26 121.73(17) . . ?
C24 C23 C26 121.14(17) . . ?
C25 C24 C23 122.31(16) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C20 120.56(16) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C6 1.7(2) . . . . ?
C9 N1 C1 C2 -177.66(14) . . . . ?
N1 C1 C2 C3 -179.76(15) . . . . ?
C6 C1 C2 C3 0.9(2) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
N1 C1 C6 C5 178.14(14) . . . . ?
C2 C1 C6 C5 -2.5(2) . . . . ?
N1 C1 C6 C7 -2.1(2) . . . . ?
C2 C1 C6 C7 177.22(14) . . . . ?
C4 C5 C6 C1 2.5(2) . . . . ?
C4 C5 C6 C7 -177.24(15) . . . . ?
C1 C6 C7 C8 0.0(2) . . . . ?
C5 C6 C7 C8 179.68(14) . . . . ?
C1 C6 C7 C10 -179.58(12) . . . . ?
C5 C6 C7 C10 0.1(2) . . . . ?
C6 C7 C8 C9 2.4(2) . . . . ?
C10 C7 C8 C9 -178.07(13) . . . . ?
C6 C7 C8 C18 -175.50(13) . . . . ?
C10 C7 C8 C18 4.1(2) . . . . ?
C1 N1 C9 C8 0.9(2) . . . . ?
C7 C8 C9 N1 -3.0(2) . . . . ?
C18 C8 C9 N1 174.91(15) . . . . ?
C8 C7 C10 C11 74.0(2) . . . . ?
C6 C7 C10 C11 -106.49(17) . . . . ?
C8 C7 C10 C15 -105.89(17) . . . . ?
C6 C7 C10 C15 73.66(19) . . . . ?
C15 C10 C11 C12 -0.7(2) . . . . ?
C7 C10 C11 C12 179.45(14) . . . . ?
C10 C11 C12 C13 0.3(2) . . . . ?
C11 C12 C13 C14 0.6(2) . . . . ?
C11 C12 C13 C16 -179.68(16) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C16 C13 C14 C15 179.20(16) . . . . ?
C13 C14 C15 C10 0.7(3) . . . . ?
C11 C10 C15 C14 0.2(2) . . . . ?
C7 C10 C15 C14 -179.93(15) . . . . ?
O1 C17 C18 C19 179.22(19) . . . . ?
O1 C17 C18 C8 -2.3(3) . . . . ?
C7 C8 C18 C19 68.3(2) . . . . ?
C9 C8 C18 C19 -109.58(19) . . . . ?
C7 C8 C18 C17 -110.06(18) . . . . ?
C9 C8 C18 C17 72.1(2) . . . . ?
C17 C18 C19 C20 -178.15(17) . . . . ?
C8 C18 C19 C20 3.5(3) . . . . ?
C18 C19 C20 C21 -150.51(18) . . . . ?
C18 C19 C20 C25 29.5(3) . . . . ?
C25 C20 C21 C22 -3.8(3) . . . . ?
C19 C20 C21 C22 176.13(17) . . . . ?
C20 C21 C22 C23 2.0(3) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C21 C22 C23 C26 -179.7(2) . . . . ?
C22 C23 C24 C25 -2.2(3) . . . . ?
C26 C23 C24 C25 178.59(19) . . . . ?
C23 C24 C25 C20 0.3(3) . . . . ?
C21 C20 C25 C24 2.7(3) . . . . ?
C19 C20 C25 C24 -177.25(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.044
