# 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_mo-4pnb030
_database_code_depnum_ccdc_archive 'CCDC 1506109'
_audit_update_record             
;
2016-09-23 deposited with the CCDC.
2016-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H19 N O'
_chemical_formula_sum            'C26 H19 N O'
_chemical_formula_weight         361.42

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   27.5560(19)
_cell_length_b                   7.4414(5)
_cell_length_c                   19.1328(15)
_cell_angle_alpha                90
_cell_angle_beta                 109.435(3)
_cell_angle_gamma                90
_cell_volume                     3699.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      28.32

_exptl_crystal_description       'THIN PLATE'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_process_details   'SADABS (BRUKER, 20160)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76988
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.244
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7232
_reflns_number_gt                6738
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+7.1513P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0055(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7232
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1540
_refine_ls_wR_factor_gt          0.1469
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.74789(7) 0.2892(3) 0.53463(12) 0.0306(5) Uani 1 1 d . . . . .
N1 N 0.98875(8) 0.3595(3) 0.63643(11) 0.0178(4) Uani 1 1 d . . . . .
C1 C 0.84873(9) 0.4454(3) 0.59014(14) 0.0202(5) Uani 1 1 d . . . . .
H1 H 0.8417 0.3326 0.6135 0.024 Uiso 1 1 calc R U . . .
C2 C 0.90603(10) 0.4489(4) 0.60399(14) 0.0191(5) Uani 1 1 d . . . . .
C3 C 0.93895(9) 0.3052(4) 0.63323(13) 0.0181(5) Uani 1 1 d . . . . .
C4 C 0.93220(10) 0.1293(4) 0.65669(14) 0.0199(5) Uani 1 1 d . . . . .
H4 H 0.8990 0.0907 0.6551 0.024 Uiso 1 1 calc R U . . .
C5 C 0.97276(10) 0.0152(4) 0.68141(14) 0.0232(6) Uani 1 1 d . . . . .
H5 H 0.9682 -0.1017 0.6982 0.028 Uiso 1 1 calc R U . . .
C6 C 1.02234(10) 0.0724(4) 0.68204(14) 0.0235(6) Uani 1 1 d . . . . .
H6 H 1.0507 -0.0080 0.6984 0.028 Uiso 1 1 calc R U . . .
C7 C 1.02951(10) 0.2393(4) 0.65965(14) 0.0206(5) Uani 1 1 d . . . . .
H7 H 1.0627 0.2747 0.6598 0.025 Uiso 1 1 calc R U . . .
C8 C 0.98669(10) 0.5324(3) 0.60948(14) 0.0182(5) Uani 1 1 d . . . . .
C9 C 0.93577(10) 0.5870(4) 0.58988(14) 0.0200(5) Uani 1 1 d . . . . .
H9 H 0.9231 0.7013 0.5699 0.024 Uiso 1 1 calc R U . . .
C10 C 1.03065(9) 0.6338(3) 0.60318(13) 0.0171(5) Uani 1 1 d . . . . .
C11 C 1.07973(9) 0.6284(3) 0.65678(14) 0.0181(5) Uani 1 1 d . . . . .
H11 H 1.0860 0.5519 0.6986 0.022 Uiso 1 1 calc R U . . .
C12 C 1.11925(9) 0.7333(4) 0.64944(14) 0.0193(5) Uani 1 1 d . . . . .
H12 H 1.1524 0.7273 0.6863 0.023 Uiso 1 1 calc R U . . .
C13 C 1.11124(10) 0.8478(3) 0.58878(14) 0.0196(5) Uani 1 1 d . . . . .
C14 C 1.06231(10) 0.8538(4) 0.53493(14) 0.0206(5) Uani 1 1 d . . . . .
H14 H 1.0560 0.9309 0.4932 0.025 Uiso 1 1 calc R U . . .
C15 C 1.02300(10) 0.7474(4) 0.54237(14) 0.0201(5) Uani 1 1 d . . . . .
H15 H 0.9900 0.7519 0.5052 0.024 Uiso 1 1 calc R U . . .
C16 C 1.15344(10) 0.9547(4) 0.58352(15) 0.0232(6) Uani 1 1 d . . . . .
C17 C 1.19043(11) 1.0365(4) 0.58313(16) 0.0286(6) Uani 1 1 d . . . . .
H17 H 1.2200 1.1019 0.5828 0.034 Uiso 1 1 calc R U . . .
C18 C 0.83256(9) 0.6017(4) 0.63006(14) 0.0196(5) Uani 1 1 d . . . . .
C19 C 0.81282(10) 0.7619(4) 0.59472(15) 0.0255(6) Uani 1 1 d . . . . .
H19 H 0.8084 0.7767 0.5437 0.031 Uiso 1 1 calc R U . . .
C20 C 0.79950(11) 0.9006(4) 0.63333(17) 0.0294(6) Uani 1 1 d . . . . .
H20 H 0.7858 1.0092 0.6084 0.035 Uiso 1 1 calc R U . . .
C21 C 0.80595(10) 0.8819(4) 0.70746(17) 0.0301(7) Uani 1 1 d . . . . .
H21 H 0.7970 0.9772 0.7339 0.036 Uiso 1 1 calc R U . . .
C22 C 0.82564(11) 0.7225(5) 0.74318(16) 0.0328(7) Uani 1 1 d . . . . .
H22 H 0.8302 0.7080 0.7943 0.039 Uiso 1 1 calc R U . . .
C23 C 0.83871(10) 0.5848(4) 0.70429(15) 0.0258(6) Uani 1 1 d . . . . .
H23 H 0.8522 0.4762 0.7293 0.031 Uiso 1 1 calc R U . . .
C24 C 0.81682(10) 0.4342(4) 0.50866(14) 0.0210(5) Uani 1 1 d . . . . .
C25 C 0.82994(11) 0.4973(4) 0.45251(15) 0.0268(6) Uani 1 1 d . . . . .
H25A H 0.8074 0.4822 0.4031 0.032 Uiso 1 1 calc R U . . .
H25B H 0.8619 0.5574 0.4618 0.032 Uiso 1 1 calc R U . . .
C26 C 0.76688(10) 0.3428(4) 0.48982(16) 0.0263(6) Uani 1 1 d . . . . .
H26 H 0.7481 0.3245 0.4388 0.032 Uiso 1 1 calc R U . . .
N1' N 0.49169(8) 0.6606(3) 0.35183(11) 0.0153(4) Uani 1 1 d . . . . .
O1' O 0.25658(7) 0.7888(3) 0.21405(11) 0.0298(5) Uani 1 1 d . . . . .
C1' C 0.35198(9) 0.5955(3) 0.25302(13) 0.0176(5) Uani 1 1 d . . . . .
H1' H 0.3470 0.7170 0.2294 0.021 Uiso 1 1 calc R U . . .
C2' C 0.40825(9) 0.5829(3) 0.29894(13) 0.0166(5) Uani 1 1 d . . . . .
C3' C 0.44335(9) 0.7205(3) 0.30504(13) 0.0161(5) Uani 1 1 d . . . . .
C4' C 0.43964(10) 0.8984(3) 0.27671(13) 0.0187(5) Uani 1 1 d . . . . .
H4' H 0.4076 0.9411 0.2442 0.022 Uiso 1 1 calc R U . . .
C5' C 0.48147(10) 1.0081(4) 0.29569(14) 0.0200(5) Uani 1 1 d . . . . .
H5' H 0.4787 1.1266 0.2762 0.024 Uiso 1 1 calc R U . . .
C6' C 0.52931(10) 0.9446(4) 0.34481(14) 0.0200(5) Uani 1 1 d . . . . .
H6' H 0.5585 1.0214 0.3585 0.024 Uiso 1 1 calc R U . . .
C7' C 0.53359(9) 0.7758(3) 0.37226(13) 0.0177(5) Uani 1 1 d . . . . .
H7' H 0.5656 0.7357 0.4058 0.021 Uiso 1 1 calc R U . . .
C8' C 0.48658(9) 0.4877(3) 0.37487(13) 0.0163(5) Uani 1 1 d . . . . .
C9' C 0.43545(9) 0.4396(3) 0.34184(13) 0.0176(5) Uani 1 1 d . . . . .
H9' H 0.4210 0.3267 0.3474 0.021 Uiso 1 1 calc R U . . .
C10' C 0.52709(9) 0.3832(3) 0.42835(13) 0.0156(5) Uani 1 1 d . . . . .
C11' C 0.57936(9) 0.3887(3) 0.43430(13) 0.0171(5) Uani 1 1 d . . . . .
H11' H 0.5900 0.4645 0.4022 0.021 Uiso 1 1 calc R U . . .
C12' C 0.61554(9) 0.2845(3) 0.48653(14) 0.0183(5) Uani 1 1 d . . . . .
H12' H 0.6508 0.2922 0.4906 0.022 Uiso 1 1 calc R U . . .
C13' C 0.60059(9) 0.1687(3) 0.53302(13) 0.0174(5) Uani 1 1 d . . . . .
C14' C 0.54854(9) 0.1601(3) 0.52656(13) 0.0170(5) Uani 1 1 d . . . . .
H14' H 0.5377 0.0805 0.5573 0.020 Uiso 1 1 calc R U . . .
C15' C 0.51299(9) 0.2667(3) 0.47584(13) 0.0169(5) Uani 1 1 d . . . . .
H15' H 0.4779 0.2611 0.4730 0.020 Uiso 1 1 calc R U . . .
C16' C 0.63796(10) 0.0601(3) 0.58635(14) 0.0200(5) Uani 1 1 d . . . . .
C17' C 0.67032(10) -0.0285(4) 0.62923(15) 0.0243(6) Uani 1 1 d . . . . .
H17' H 0.6962 -0.0993 0.6635 0.029 Uiso 1 1 calc R U . . .
C18' C 0.33686(9) 0.4593(4) 0.18939(14) 0.0179(5) Uani 1 1 d . . . . .
C19' C 0.33069(10) 0.2780(4) 0.20159(14) 0.0239(6) Uani 1 1 d . . . . .
H19' H 0.3350 0.2367 0.2503 0.029 Uiso 1 1 calc R U . . .
C20' C 0.31829(11) 0.1568(4) 0.14318(15) 0.0263(6) Uani 1 1 d . . . . .
H20' H 0.3140 0.0331 0.1521 0.032 Uiso 1 1 calc R U . . .
C21' C 0.31209(10) 0.2148(4) 0.07218(15) 0.0266(6) Uani 1 1 d . . . . .
H21' H 0.3041 0.1312 0.0324 0.032 Uiso 1 1 calc R U . . .
C22' C 0.31754(10) 0.3954(4) 0.05933(15) 0.0260(6) Uani 1 1 d . . . . .
H22' H 0.3129 0.4370 0.0106 0.031 Uiso 1 1 calc R U . . .
C23' C 0.32986(10) 0.5150(4) 0.11795(14) 0.0218(5) Uani 1 1 d . . . . .
H23' H 0.3336 0.6388 0.1088 0.026 Uiso 1 1 calc R U . . .
C24' C 0.31522(9) 0.5859(4) 0.29709(14) 0.0196(5) Uani 1 1 d . . . . .
C25' C 0.32160(10) 0.4968(4) 0.35931(15) 0.0245(6) Uani 1 1 d . . . . .
H25C H 0.2962 0.5038 0.3828 0.029 Uiso 1 1 calc R U . . .
H25D H 0.3516 0.4258 0.3805 0.029 Uiso 1 1 calc R U . . .
C26' C 0.26752(10) 0.6927(4) 0.26809(15) 0.0250(6) Uani 1 1 d . . . . .
H26' H 0.2435 0.6853 0.2939 0.030 Uiso 1 1 calc R U . . .


_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 C26 1.211(4) . ?
N1 C8 1.380(3) . ?
N1 C7 1.388(3) . ?
N1 C3 1.412(3) . ?
C1 C2 1.512(3) . ?
C1 C24 1.516(4) . ?
C1 C18 1.537(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.393(4) . ?
C2 C9 1.396(4) . ?
C3 C4 1.416(4) . ?
C4 C5 1.357(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.427(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.349(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.387(3) . ?
C8 C10 1.466(3) . ?
C9 H9 0.9500 . ?
C10 C15 1.396(4) . ?
C10 C11 1.400(3) . ?
C11 C12 1.385(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(4) . ?
C13 C16 1.440(4) . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.189(4) . ?
C17 H17 0.9500 . ?
C18 C23 1.379(4) . ?
C18 C19 1.389(4) . ?
C19 C20 1.388(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.328(4) . ?
C24 C26 1.468(4) . ?
C25 H25A 0.9500 . ?
C25 H25B 0.9500 . ?
C26 H26 0.9500 . ?
N1' C8' 1.382(3) . ?
N1' C7' 1.386(3) . ?
N1' C3' 1.407(3) . ?
O1' C26' 1.210(3) . ?
C1' C2' 1.509(3) . ?
C1' C24' 1.520(3) . ?
C1' C18' 1.531(3) . ?
C1' H1' 1.0000 . ?
C2' C3' 1.387(4) . ?
C2' C9' 1.401(3) . ?
C3' C4' 1.421(4) . ?
C4' C5' 1.359(4) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.421(4) . ?
C5' H5' 0.9500 . ?
C6' C7' 1.351(4) . ?
C6' H6' 0.9500 . ?
C7' H7' 0.9500 . ?
C8' C9' 1.386(3) . ?
C8' C10' 1.462(3) . ?
C9' H9' 0.9500 . ?
C10' C15' 1.401(3) . ?
C10' C11' 1.407(3) . ?
C11' C12' 1.389(4) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.396(4) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.400(3) . ?
C13' C16' 1.433(4) . ?
C14' C15' 1.378(3) . ?
C14' H14' 0.9500 . ?
C15' H15' 0.9500 . ?
C16' C17' 1.190(4) . ?
C17' H17' 0.9500 . ?
C18' C23' 1.379(4) . ?
C18' C19' 1.390(4) . ?
C19' C20' 1.388(4) . ?
C19' H19' 0.9500 . ?
C20' C21' 1.381(4) . ?
C20' H20' 0.9500 . ?
C21' C22' 1.384(4) . ?
C21' H21' 0.9500 . ?
C22' C23' 1.382(4) . ?
C22' H22' 0.9500 . ?
C23' H23' 0.9500 . ?
C24' C25' 1.322(4) . ?
C24' C26' 1.477(4) . ?
C25' H25C 0.9500 . ?
C25' H25D 0.9500 . ?
C26' H26' 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N1 C7 130.4(2) . . ?
C8 N1 C3 109.4(2) . . ?
C7 N1 C3 120.1(2) . . ?
C2 C1 C24 113.3(2) . . ?
C2 C1 C18 111.0(2) . . ?
C24 C1 C18 112.8(2) . . ?
C2 C1 H1 106.4 . . ?
C24 C1 H1 106.4 . . ?
C18 C1 H1 106.4 . . ?
C3 C2 C9 107.3(2) . . ?
C3 C2 C1 124.0(2) . . ?
C9 C2 C1 128.7(2) . . ?
C2 C3 N1 107.0(2) . . ?
C2 C3 C4 134.4(2) . . ?
N1 C3 C4 118.6(2) . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 N1 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
N1 C7 H7 119.8 . . ?
N1 C8 C9 106.6(2) . . ?
N1 C8 C10 125.3(2) . . ?
C9 C8 C10 128.0(2) . . ?
C8 C9 C2 109.7(2) . . ?
C8 C9 H9 125.1 . . ?
C2 C9 H9 125.1 . . ?
C15 C10 C11 118.0(2) . . ?
C15 C10 C8 118.7(2) . . ?
C11 C10 C8 123.2(2) . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 121.1(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 118.6(2) . . ?
C12 C13 C16 119.2(2) . . ?
C14 C13 C16 122.3(2) . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 121.6(2) . . ?
C14 C15 H15 119.2 . . ?
C10 C15 H15 119.2 . . ?
C17 C16 C13 175.5(3) . . ?
C16 C17 H17 180.0 . . ?
C23 C18 C19 118.3(3) . . ?
C23 C18 C1 119.1(2) . . ?
C19 C18 C1 122.6(2) . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C18 C23 C22 121.5(3) . . ?
C18 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C26 116.8(2) . . ?
C25 C24 C1 126.3(2) . . ?
C26 C24 C1 117.0(2) . . ?
C24 C25 H25A 120.0 . . ?
C24 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?
O1 C26 C24 124.7(3) . . ?
O1 C26 H26 117.7 . . ?
C24 C26 H26 117.7 . . ?
C8' N1' C7' 130.5(2) . . ?
C8' N1' C3' 108.8(2) . . ?
C7' N1' C3' 120.5(2) . . ?
C2' C1' C24' 114.8(2) . . ?
C2' C1' C18' 112.1(2) . . ?
C24' C1' C18' 110.8(2) . . ?
C2' C1' H1' 106.2 . . ?
C24' C1' H1' 106.2 . . ?
C18' C1' H1' 106.2 . . ?
C3' C2' C9' 106.9(2) . . ?
C3' C2' C1' 123.8(2) . . ?
C9' C2' C1' 129.3(2) . . ?
C2' C3' N1' 107.8(2) . . ?
C2' C3' C4' 134.1(2) . . ?
N1' C3' C4' 118.1(2) . . ?
C5' C4' C3' 120.7(2) . . ?
C5' C4' H4' 119.7 . . ?
C3' C4' H4' 119.7 . . ?
C4' C5' C6' 119.6(2) . . ?
C4' C5' H5' 120.2 . . ?
C6' C5' H5' 120.2 . . ?
C7' C6' C5' 120.5(2) . . ?
C7' C6' H6' 119.7 . . ?
C5' C6' H6' 119.7 . . ?
C6' C7' N1' 120.5(2) . . ?
C6' C7' H7' 119.7 . . ?
N1' C7' H7' 119.7 . . ?
N1' C8' C9' 106.9(2) . . ?
N1' C8' C10' 125.7(2) . . ?
C9' C8' C10' 127.2(2) . . ?
C8' C9' C2' 109.6(2) . . ?
C8' C9' H9' 125.2 . . ?
C2' C9' H9' 125.2 . . ?
C15' C10' C11' 117.6(2) . . ?
C15' C10' C8' 118.1(2) . . ?
C11' C10' C8' 124.3(2) . . ?
C12' C11' C10' 120.8(2) . . ?
C12' C11' H11' 119.6 . . ?
C10' C11' H11' 119.6 . . ?
C11' C12' C13' 120.6(2) . . ?
C11' C12' H12' 119.7 . . ?
C13' C12' H12' 119.7 . . ?
C12' C13' C14' 118.9(2) . . ?
C12' C13' C16' 120.5(2) . . ?
C14' C13' C16' 120.6(2) . . ?
C15' C14' C13' 120.2(2) . . ?
C15' C14' H14' 119.9 . . ?
C13' C14' H14' 119.9 . . ?
C14' C15' C10' 121.8(2) . . ?
C14' C15' H15' 119.1 . . ?
C10' C15' H15' 119.1 . . ?
C17' C16' C13' 177.4(3) . . ?
C16' C17' H17' 180.0 . . ?
C23' C18' C19' 118.3(2) . . ?
C23' C18' C1' 120.0(2) . . ?
C19' C18' C1' 121.7(2) . . ?
C20' C19' C18' 120.5(2) . . ?
C20' C19' H19' 119.8 . . ?
C18' C19' H19' 119.8 . . ?
C21' C20' C19' 120.4(3) . . ?
C21' C20' H20' 119.8 . . ?
C19' C20' H20' 119.8 . . ?
C20' C21' C22' 119.6(3) . . ?
C20' C21' H21' 120.2 . . ?
C22' C21' H21' 120.2 . . ?
C23' C22' C21' 119.5(3) . . ?
C23' C22' H22' 120.2 . . ?
C21' C22' H22' 120.2 . . ?
C18' C23' C22' 121.8(3) . . ?
C18' C23' H23' 119.1 . . ?
C22' C23' H23' 119.1 . . ?
C25' C24' C26' 116.3(2) . . ?
C25' C24' C1' 127.6(2) . . ?
C26' C24' C1' 116.1(2) . . ?
C24' C25' H25C 120.0 . . ?
C24' C25' H25D 120.0 . . ?
H25C C25' H25D 120.0 . . ?
O1' C26' C24' 125.2(3) . . ?
O1' C26' H26' 117.4 . . ?
C24' C26' H26' 117.4 . . ?

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
C24 C1 C2 C3 -107.3(3) . . . . ?
C18 C1 C2 C3 124.5(3) . . . . ?
C24 C1 C2 C9 71.4(3) . . . . ?
C18 C1 C2 C9 -56.8(3) . . . . ?
C9 C2 C3 N1 0.0(3) . . . . ?
C1 C2 C3 N1 179.0(2) . . . . ?
C9 C2 C3 C4 -178.4(3) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C8 N1 C3 C2 -0.3(3) . . . . ?
C7 N1 C3 C2 -176.4(2) . . . . ?
C8 N1 C3 C4 178.4(2) . . . . ?
C7 N1 C3 C4 2.3(3) . . . . ?
C2 C3 C4 C5 178.0(3) . . . . ?
N1 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
C5 C6 C7 N1 0.8(4) . . . . ?
C8 N1 C7 C6 -177.8(2) . . . . ?
C3 N1 C7 C6 -2.6(4) . . . . ?
C7 N1 C8 C9 176.0(2) . . . . ?
C3 N1 C8 C9 0.4(3) . . . . ?
C7 N1 C8 C10 -3.6(4) . . . . ?
C3 N1 C8 C10 -179.2(2) . . . . ?
N1 C8 C9 C2 -0.4(3) . . . . ?
C10 C8 C9 C2 179.2(2) . . . . ?
C3 C2 C9 C8 0.2(3) . . . . ?
C1 C2 C9 C8 -178.7(2) . . . . ?
N1 C8 C10 C15 143.3(2) . . . . ?
C9 C8 C10 C15 -36.2(4) . . . . ?
N1 C8 C10 C11 -39.4(4) . . . . ?
C9 C8 C10 C11 141.1(3) . . . . ?
C15 C10 C11 C12 0.2(4) . . . . ?
C8 C10 C11 C12 -177.1(2) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C11 C12 C13 C16 179.9(2) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C16 C13 C14 C15 179.6(2) . . . . ?
C13 C14 C15 C10 0.6(4) . . . . ?
C11 C10 C15 C14 -0.7(4) . . . . ?
C8 C10 C15 C14 176.8(2) . . . . ?
C2 C1 C18 C23 -81.8(3) . . . . ?
C24 C1 C18 C23 149.8(2) . . . . ?
C2 C1 C18 C19 96.9(3) . . . . ?
C24 C1 C18 C19 -31.5(3) . . . . ?
C23 C18 C19 C20 -0.3(4) . . . . ?
C1 C18 C19 C20 -179.0(2) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C19 C18 C23 C22 0.1(4) . . . . ?
C1 C18 C23 C22 178.8(2) . . . . ?
C21 C22 C23 C18 -0.1(4) . . . . ?
C2 C1 C24 C25 -28.9(4) . . . . ?
C18 C1 C24 C25 98.3(3) . . . . ?
C2 C1 C24 C26 150.2(2) . . . . ?
C18 C1 C24 C26 -82.6(3) . . . . ?
C25 C24 C26 O1 -174.6(3) . . . . ?
C1 C24 C26 O1 6.1(4) . . . . ?
C24' C1' C2' C3' -115.9(3) . . . . ?
C18' C1' C2' C3' 116.5(3) . . . . ?
C24' C1' C2' C9' 64.6(3) . . . . ?
C18' C1' C2' C9' -63.0(3) . . . . ?
C9' C2' C3' N1' -0.2(3) . . . . ?
C1' C2' C3' N1' -179.8(2) . . . . ?
C9' C2' C3' C4' -178.3(3) . . . . ?
C1' C2' C3' C4' 2.1(4) . . . . ?
C8' N1' C3' C2' -0.3(3) . . . . ?
C7' N1' C3' C2' -175.3(2) . . . . ?
C8' N1' C3' C4' 178.2(2) . . . . ?
C7' N1' C3' C4' 3.1(3) . . . . ?
C2' C3' C4' C5' 176.6(3) . . . . ?
N1' C3' C4' C5' -1.3(3) . . . . ?
C3' C4' C5' C6' -0.5(4) . . . . ?
C4' C5' C6' C7' 0.5(4) . . . . ?
C5' C6' C7' N1' 1.3(4) . . . . ?
C8' N1' C7' C6' -177.0(2) . . . . ?
C3' N1' C7' C6' -3.1(3) . . . . ?
C7' N1' C8' C9' 175.1(2) . . . . ?
C3' N1' C8' C9' 0.7(3) . . . . ?
C7' N1' C8' C10' -0.8(4) . . . . ?
C3' N1' C8' C10' -175.2(2) . . . . ?
N1' C8' C9' C2' -0.9(3) . . . . ?
C10' C8' C9' C2' 174.9(2) . . . . ?
C3' C2' C9' C8' 0.7(3) . . . . ?
C1' C2' C9' C8' -179.8(2) . . . . ?
N1' C8' C10' C15' 145.1(2) . . . . ?
C9' C8' C10' C15' -30.0(4) . . . . ?
N1' C8' C10' C11' -36.4(4) . . . . ?
C9' C8' C10' C11' 148.6(3) . . . . ?
C15' C10' C11' C12' -1.2(4) . . . . ?
C8' C10' C11' C12' -179.8(2) . . . . ?
C10' C11' C12' C13' 1.6(4) . . . . ?
C11' C12' C13' C14' -0.5(4) . . . . ?
C11' C12' C13' C16' 179.4(2) . . . . ?
C12' C13' C14' C15' -1.0(4) . . . . ?
C16' C13' C14' C15' 179.1(2) . . . . ?
C13' C14' C15' C10' 1.4(4) . . . . ?
C11' C10' C15' C14' -0.3(4) . . . . ?
C8' C10' C15' C14' 178.4(2) . . . . ?
C2' C1' C18' C23' -103.3(3) . . . . ?
C24' C1' C18' C23' 127.0(2) . . . . ?
C2' C1' C18' C19' 75.6(3) . . . . ?
C24' C1' C18' C19' -54.1(3) . . . . ?
C23' C18' C19' C20' 0.6(4) . . . . ?
C1' C18' C19' C20' -178.3(2) . . . . ?
C18' C19' C20' C21' 0.2(4) . . . . ?
C19' C20' C21' C22' -1.0(4) . . . . ?
C20' C21' C22' C23' 0.9(4) . . . . ?
C19' C18' C23' C22' -0.7(4) . . . . ?
C1' C18' C23' C22' 178.2(2) . . . . ?
C21' C22' C23' C18' -0.1(4) . . . . ?
C2' C1' C24' C25' -31.5(4) . . . . ?
C18' C1' C24' C25' 96.8(3) . . . . ?
C2' C1' C24' C26' 146.6(2) . . . . ?
C18' C1' C24' C26' -85.1(3) . . . . ?
C25' C24' C26' O1' 176.3(3) . . . . ?
C1' C24' C26' O1' -2.0(4) . . . . ?

_refine_diff_density_max         0.269
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.048


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
