# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_fs291a_0m
_database_code_depnum_ccdc_archive 'CCDC 995262'
_audit_update_record             
;
2014-04-03 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H23 N O'
_chemical_formula_sum            'C25 H23 N O'
_chemical_formula_weight         353.44

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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.5496(7)
_cell_length_b                   11.3126(8)
_cell_length_c                   18.0480(13)
_cell_angle_alpha                80.204(5)
_cell_angle_beta                 86.141(5)
_cell_angle_gamma                89.079(5)
_cell_volume                     1916.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    115
_cell_measurement_reflns_used    2382
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      22.00
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.101
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_max          0.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9452
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'

_exptl_special_details           
; 
The crystal was placed in the cold stream of an Oxford Cryosystems 
Cobra open-flow nitrogen cryostat (Cosier & Glazer, 1986) operating 
at 115 K.
;

_diffrn_ambient_temperature      115
_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 SMART APEX II CCD area-detector diffractometer 
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22777
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6765
_reflns_number_gt                2873
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'

_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)+(0.1455P)²+0.9161P] 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         6765
_refine_ls_number_parameters     492
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1995
_refine_ls_R_factor_gt           0.0978
_refine_ls_wR_factor_ref         0.3269
_refine_ls_wR_factor_gt          0.2593
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_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
O1A O 1.1732(5) 0.0847(4) -0.2238(3) 0.1188(17) Uani 1 1 d . . .
N1A N 0.1642(4) 0.0288(4) 0.2931(2) 0.0633(12) Uani 1 1 d . . .
C1A C 0.3781(5) 0.1527(5) 0.1192(3) 0.0643(14) Uani 1 1 d . . .
H1AA H 0.3815 0.2156 0.0770 0.077 Uiso 1 1 calc R . .
C2A C 0.2693(5) 0.1504(5) 0.1742(3) 0.0659(14) Uani 1 1 d . . .
H2AA H 0.1995 0.2116 0.1708 0.079 Uiso 1 1 calc R . .
C3A C 0.2653(4) 0.0557(5) 0.2345(3) 0.0561(13) Uani 1 1 d . . .
C4A C 0.2065(5) -0.0753(5) 0.3382(3) 0.0661(14) Uani 1 1 d . . .
C5A C 0.1376(6) -0.1402(5) 0.4043(3) 0.0781(17) Uani 1 1 d . . .
H5AA H 0.0492 -0.1146 0.4235 0.094 Uiso 1 1 calc R . .
C6A C 0.2016(7) -0.2399(6) 0.4393(3) 0.0883(19) Uani 1 1 d . . .
H6AA H 0.1576 -0.2842 0.4840 0.106 Uiso 1 1 calc R . .
C7A C 0.3282(7) -0.2784(5) 0.4119(3) 0.093(2) Uani 1 1 d . . .
H7AA H 0.3689 -0.3495 0.4377 0.112 Uiso 1 1 calc R . .
C8A C 0.3980(7) -0.2176(5) 0.3483(3) 0.0811(17) Uani 1 1 d . . .
H8AA H 0.4867 -0.2446 0.3306 0.097 Uiso 1 1 calc R . .
C9A C 0.3346(5) -0.1145(5) 0.3102(3) 0.0636(14) Uani 1 1 d . . .
C10A C 0.3712(5) -0.0314(4) 0.2415(3) 0.0547(12) Uani 1 1 d . . .
C11A C 0.4789(5) -0.0253(5) 0.1861(3) 0.0639(14) Uani 1 1 d . . .
H11A H 0.5509 -0.0845 0.1911 0.077 Uiso 1 1 calc R . .
C12A C 0.4851(5) 0.0631(5) 0.1245(3) 0.0630(14) Uani 1 1 d . . .
C13A C 0.6021(6) 0.0669(6) 0.0658(3) 0.0834(17) Uani 1 1 d . . .
H13A H 0.6717 0.0064 0.0759 0.100 Uiso 1 1 calc R . .
C14A C 0.6238(6) 0.1413(6) 0.0020(3) 0.0839(18) Uani 1 1 d . . .
H14A H 0.5563 0.2034 -0.0088 0.101 Uiso 1 1 calc R . .
C15A C 0.7395(5) 0.1386(5) -0.0533(3) 0.0638(14) Uani 1 1 d . . .
C16A C 0.8353(7) 0.0457(5) -0.0509(3) 0.0848(18) Uani 1 1 d . . .
H16A H 0.8250 -0.0216 -0.0116 0.102 Uiso 1 1 calc R . .
C17A C 0.9474(7) 0.0488(5) -0.1053(3) 0.0876(18) Uani 1 1 d . . .
H17A H 1.0148 -0.0143 -0.1016 0.105 Uiso 1 1 calc R . .
C18A C 0.9596(5) 0.1440(5) -0.1644(3) 0.0661(14) Uani 1 1 d . . .
C19A C 0.8615(5) 0.2345(5) -0.1672(3) 0.0807(17) Uani 1 1 d . . .
H19A H 0.8674 0.3000 -0.2078 0.097 Uiso 1 1 calc R . .
C20A C 0.7551(6) 0.2313(5) -0.1121(3) 0.0787(17) Uani 1 1 d . . .
H20A H 0.6899 0.2960 -0.1150 0.094 Uiso 1 1 calc R . .
C21A C 1.0740(6) 0.1479(6) -0.2255(4) 0.0840(18) Uani 1 1 d . . .
H21A H 1.0658 0.2064 -0.2695 0.101 Uiso 1 1 calc R . .
C22A C 0.0381(5) 0.0985(5) 0.3073(3) 0.0712(15) Uani 1 1 d . . .
H22A H -0.0421 0.0432 0.3219 0.085 Uiso 1 1 calc R . .
H22B H 0.0169 0.1526 0.2602 0.085 Uiso 1 1 calc R . .
C23A C 0.0534(6) 0.1725(6) 0.3687(4) 0.0848(18) Uani 1 1 d . . .
H23A H -0.0354 0.2168 0.3755 0.102 Uiso 1 1 calc R . .
H23B H 0.0668 0.1171 0.4164 0.102 Uiso 1 1 calc R . .
C24A C 0.1693(6) 0.2591(6) 0.3552(4) 0.0895(19) Uani 1 1 d . . .
H24A H 0.1526 0.3186 0.3096 0.107 Uiso 1 1 calc R . .
H24B H 0.2577 0.2161 0.3449 0.107 Uiso 1 1 calc R . .
C25A C 0.1868(6) 0.3249(6) 0.4205(4) 0.095(2) Uani 1 1 d . . .
H25A H 0.2653 0.3810 0.4078 0.143 Uiso 1 1 calc R . .
H25B H 0.2060 0.2668 0.4655 0.143 Uiso 1 1 calc R . .
H25C H 0.1005 0.3692 0.4303 0.143 Uiso 1 1 calc R . .
O1B O 1.6835(5) 0.5191(4) -0.2304(3) 0.1004(14) Uani 1 1 d . . .
N1B N 0.6741(4) 0.3200(4) 0.2857(2) 0.0630(12) Uani 1 1 d . . .
C1B C 0.8834(6) 0.2787(5) 0.1125(3) 0.0699(16) Uani 1 1 d . . .
H1BA H 0.8863 0.2372 0.0709 0.084 Uiso 1 1 calc R . .
C2B C 0.7763(5) 0.2543(5) 0.1675(3) 0.0674(15) Uani 1 1 d . . .
H2BA H 0.7077 0.1952 0.1654 0.081 Uiso 1 1 calc R . .
C3B C 0.7723(5) 0.3201(5) 0.2267(3) 0.0566(13) Uani 1 1 d . . .
C4B C 0.7136(6) 0.4044(5) 0.3285(3) 0.0638(14) Uani 1 1 d . . .
C5B C 0.6434(7) 0.4391(5) 0.3919(3) 0.0760(17) Uani 1 1 d . . .
H5BA H 0.5569 0.4044 0.4132 0.091 Uiso 1 1 calc R . .
C6B C 0.7087(8) 0.5278(6) 0.4215(3) 0.097(2) Uani 1 1 d . . .
H6BA H 0.6617 0.5566 0.4630 0.117 Uiso 1 1 calc R . .
C7B C 0.8382(8) 0.5769(6) 0.3944(4) 0.103(2) Uani 1 1 d . . .
H7BA H 0.8802 0.6344 0.4186 0.124 Uiso 1 1 calc R . .
C8B C 0.9047(7) 0.5409(5) 0.3317(4) 0.0867(18) Uani 1 1 d . . .
H8BA H 0.9926 0.5746 0.3118 0.104 Uiso 1 1 calc R . .
C9B C 0.8429(6) 0.4551(5) 0.2976(3) 0.0674(15) Uani 1 1 d . . .
C10B C 0.8788(5) 0.4030(5) 0.2311(3) 0.0608(13) Uani 1 1 d . . .
C11B C 0.9867(5) 0.4233(5) 0.1753(3) 0.0698(15) Uani 1 1 d . . .
H11B H 1.0585 0.4790 0.1786 0.084 Uiso 1 1 calc R . .
C12B C 0.9899(5) 0.3634(6) 0.1154(3) 0.0725(17) Uani 1 1 d . . .
C13B C 1.1095(7) 0.3946(6) 0.0561(4) 0.096(2) Uani 1 1 d . . .
H13B H 1.1741 0.4525 0.0654 0.115 Uiso 1 1 calc R . .
C14B C 1.1332(7) 0.3537(7) -0.0029(4) 0.098(2) Uani 1 1 d . . .
H14B H 1.0694 0.2956 -0.0129 0.117 Uiso 1 1 calc R . .
C15B C 1.2532(5) 0.3875(6) -0.0602(3) 0.0788(19) Uani 1 1 d . . .
C16B C 1.3511(7) 0.4783(6) -0.0568(3) 0.0828(18) Uani 1 1 d . . .
H16B H 1.3438 0.5227 -0.0165 0.099 Uiso 1 1 calc R . .
C17B C 1.4591(6) 0.5019(6) -0.1136(3) 0.0782(16) Uani 1 1 d . . .
H17B H 1.5265 0.5618 -0.1116 0.094 Uiso 1 1 calc R . .
C18B C 1.4680(5) 0.4386(5) -0.1725(3) 0.0616(14) Uani 1 1 d . . .
C19B C 1.3677(6) 0.3532(5) -0.1748(3) 0.0787(17) Uani 1 1 d . . .
H19B H 1.3706 0.3113 -0.2162 0.094 Uiso 1 1 calc R . .
C20B C 1.2654(6) 0.3282(6) -0.1191(4) 0.0896(19) Uani 1 1 d . . .
H20B H 1.1998 0.2669 -0.1215 0.107 Uiso 1 1 calc R . .
C21B C 1.5824(6) 0.4600(5) -0.2320(3) 0.0765(16) Uani 1 1 d . . .
H21B H 1.5748 0.4236 -0.2752 0.092 Uiso 1 1 calc R . .
C22B C 0.5499(5) 0.2458(5) 0.3014(3) 0.0684(15) Uani 1 1 d . A .
H22C H 0.4746 0.2906 0.3253 0.082 Uiso 1 1 calc R . .
H22D H 0.5171 0.2298 0.2532 0.082 Uiso 1 1 calc R . .
C23B C 0.5721(8) 0.1342(7) 0.3493(4) 0.1210(19) Uani 1 1 d D . .
H23C H 0.6134 0.0805 0.3157 0.145 Uiso 0.582(12) 1 calc PR A 1
H23D H 0.4771 0.1028 0.3662 0.145 Uiso 0.582(12) 1 calc PR A 1
H23G H 0.4880 0.0879 0.3430 0.145 Uiso 0.418(12) 1 calc PR A 2
H23H H 0.5570 0.1556 0.4002 0.145 Uiso 0.418(12) 1 calc PR A 2
C24B C 0.6524(9) 0.1113(9) 0.4163(4) 0.070(4) Uani 0.582(12) 1 d PD A 1
H24C H 0.5998 0.1434 0.4578 0.084 Uiso 0.582(12) 1 calc PR A 1
H24D H 0.7427 0.1546 0.4055 0.084 Uiso 0.582(12) 1 calc PR A 1
C24C C 0.6804(11) 0.0416(10) 0.3600(8) 0.087(6) Uani 0.418(12) 1 d PD A 2
H24E H 0.7731 0.0789 0.3443 0.105 Uiso 0.418(12) 1 calc PR A 2
H24F H 0.6650 -0.0175 0.3267 0.105 Uiso 0.418(12) 1 calc PR A 2
C25B C 0.6829(7) -0.0256(6) 0.4429(4) 0.1210(19) Uani 1 1 d . . .
H25D H 0.7042 -0.0139 0.4935 0.182 Uiso 1 1 d R A .
H25E H 0.7626 -0.0652 0.4199 0.182 Uiso 1 1 d R . .
H25F H 0.5992 -0.0757 0.4463 0.182 Uiso 1 1 d 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
O1A C21A 1.177(6) . ?
N1A C3A 1.380(5) . ?
N1A C4A 1.383(6) . ?
N1A C22A 1.461(6) . ?
C1A C2A 1.385(6) . ?
C1A C12A 1.424(7) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.391(7) . ?
C2A H2AA 0.9500 . ?
C3A C10A 1.397(6) . ?
C4A C9A 1.387(7) . ?
C4A C5A 1.417(7) . ?
C5A C6A 1.354(8) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.368(8) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.370(7) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.400(7) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.448(7) . ?
C10A C11A 1.380(6) . ?
C11A C12A 1.361(7) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.483(7) . ?
C13A C14A 1.311(8) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.443(7) . ?
C14A H14A 0.9500 . ?
C15A C20A 1.361(7) . ?
C15A C16A 1.379(7) . ?
C16A C17A 1.400(7) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.381(7) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.374(7) . ?
C18A C21A 1.494(7) . ?
C19A C20A 1.369(7) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.513(7) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.470(7) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.517(8) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
O1B C21B 1.188(6) . ?
N1B C3B 1.371(5) . ?
N1B C4B 1.397(6) . ?
N1B C22B 1.449(6) . ?
C1B C2B 1.374(7) . ?
C1B C12B 1.418(8) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.400(7) . ?
C2B H2BA 0.9500 . ?
C3B C10B 1.409(7) . ?
C4B C5B 1.397(7) . ?
C4B C9B 1.409(7) . ?
C5B C6B 1.389(8) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.388(9) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.378(8) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.393(8) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.444(7) . ?
C10B C11B 1.385(7) . ?
C11B C12B 1.368(8) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.514(8) . ?
C13B C14B 1.238(8) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.500(8) . ?
C14B H14B 0.9500 . ?
C15B C20B 1.348(8) . ?
C15B C16B 1.411(8) . ?
C16B C17B 1.400(8) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.376(7) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.378(7) . ?
C18B C21B 1.473(7) . ?
C19B C20B 1.351(7) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
C22B C23B 1.425(8) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24C 1.4587(10) . ?
C23B C24B 1.4594(10) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B H23G 0.9900 . ?
C23B H23H 0.9900 . ?
C24B C25B 1.569(11) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24C C25B 1.560(14) . ?
C24C H24E 0.9900 . ?
C24C H24F 0.9900 . ?
C25B H25D 0.9799 . ?
C25B H25E 0.9801 . ?
C25B H25F 0.9802 . ?

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
C3A N1A C4A 107.3(4) . . ?
C3A N1A C22A 127.0(5) . . ?
C4A N1A C22A 125.7(4) . . ?
C2A C1A C12A 121.7(5) . . ?
C2A C1A H1AA 119.2 . . ?
C12A C1A H1AA 119.2 . . ?
C1A C2A C3A 117.8(5) . . ?
C1A C2A H2AA 121.1 . . ?
C3A C2A H2AA 121.1 . . ?
N1A C3A C2A 129.0(5) . . ?
N1A C3A C10A 109.8(4) . . ?
C2A C3A C10A 121.2(4) . . ?
N1A C4A C9A 110.5(5) . . ?
N1A C4A C5A 129.0(5) . . ?
C9A C4A C5A 120.5(6) . . ?
C6A C5A C4A 117.9(5) . . ?
C6A C5A H5AA 121.1 . . ?
C4A C5A H5AA 121.1 . . ?
C5A C6A C7A 121.6(6) . . ?
C5A C6A H6AA 119.2 . . ?
C7A C6A H6AA 119.2 . . ?
C6A C7A C8A 122.1(6) . . ?
C6A C7A H7AA 119.0 . . ?
C8A C7A H7AA 119.0 . . ?
C7A C8A C9A 118.0(5) . . ?
C7A C8A H8AA 121.0 . . ?
C9A C8A H8AA 121.0 . . ?
C4A C9A C8A 119.9(5) . . ?
C4A C9A C10A 105.9(5) . . ?
C8A C9A C10A 134.2(5) . . ?
C11A C10A C3A 119.2(5) . . ?
C11A C10A C9A 134.3(5) . . ?
C3A C10A C9A 106.5(4) . . ?
C12A C11A C10A 122.0(5) . . ?
C12A C11A H11A 119.0 . . ?
C10A C11A H11A 119.0 . . ?
C11A C12A C1A 118.1(4) . . ?
C11A C12A C13A 120.6(5) . . ?
C1A C12A C13A 121.3(5) . . ?
C14A C13A C12A 129.6(6) . . ?
C14A C13A H13A 115.2 . . ?
C12A C13A H13A 115.2 . . ?
C13A C14A C15A 126.7(6) . . ?
C13A C14A H14A 116.7 . . ?
C15A C14A H14A 116.7 . . ?
C20A C15A C16A 117.5(5) . . ?
C20A C15A C14A 118.9(5) . . ?
C16A C15A C14A 123.6(5) . . ?
C15A C16A C17A 121.2(5) . . ?
C15A C16A H16A 119.4 . . ?
C17A C16A H16A 119.4 . . ?
C18A C17A C16A 119.7(5) . . ?
C18A C17A H17A 120.2 . . ?
C16A C17A H17A 120.2 . . ?
C19A C18A C17A 118.5(5) . . ?
C19A C18A C21A 120.2(5) . . ?
C17A C18A C21A 121.3(5) . . ?
C20A C19A C18A 120.8(5) . . ?
C20A C19A H19A 119.6 . . ?
C18A C19A H19A 119.6 . . ?
C15A C20A C19A 122.2(5) . . ?
C15A C20A H20A 118.9 . . ?
C19A C20A H20A 118.9 . . ?
O1A C21A C18A 125.6(6) . . ?
O1A C21A H21A 117.2 . . ?
C18A C21A H21A 117.2 . . ?
N1A C22A C23A 112.6(4) . . ?
N1A C22A H22A 109.1 . . ?
C23A C22A H22A 109.1 . . ?
N1A C22A H22B 109.1 . . ?
C23A C22A H22B 109.1 . . ?
H22A C22A H22B 107.8 . . ?
C24A C23A C22A 115.5(5) . . ?
C24A C23A H23A 108.4 . . ?
C22A C23A H23A 108.4 . . ?
C24A C23A H23B 108.4 . . ?
C22A C23A H23B 108.4 . . ?
H23A C23A H23B 107.5 . . ?
C23A C24A C25A 113.6(5) . . ?
C23A C24A H24A 108.8 . . ?
C25A C24A H24A 108.8 . . ?
C23A C24A H24B 108.8 . . ?
C25A C24A H24B 108.8 . . ?
H24A C24A H24B 107.7 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C3B N1B C4B 108.4(4) . . ?
C3B N1B C22B 126.2(5) . . ?
C4B N1B C22B 125.4(4) . . ?
C2B C1B C12B 122.6(5) . . ?
C2B C1B H1BA 118.7 . . ?
C12B C1B H1BA 118.7 . . ?
C1B C2B C3B 117.2(5) . . ?
C1B C2B H2BA 121.4 . . ?
C3B C2B H2BA 121.4 . . ?
N1B C3B C2B 129.7(5) . . ?
N1B C3B C10B 109.5(5) . . ?
C2B C3B C10B 120.8(4) . . ?
N1B C4B C5B 129.0(5) . . ?
N1B C4B C9B 109.0(4) . . ?
C5B C4B C9B 122.0(6) . . ?
C6B C5B C4B 115.6(6) . . ?
C6B C5B H5BA 122.2 . . ?
C4B C5B H5BA 122.2 . . ?
C7B C6B C5B 124.2(6) . . ?
C7B C6B H6BA 117.9 . . ?
C5B C6B H6BA 117.9 . . ?
C8B C7B C6B 118.8(6) . . ?
C8B C7B H7BA 120.6 . . ?
C6B C7B H7BA 120.6 . . ?
C7B C8B C9B 120.0(6) . . ?
C7B C8B H8BA 120.0 . . ?
C9B C8B H8BA 120.0 . . ?
C8B C9B C4B 119.4(5) . . ?
C8B C9B C10B 134.2(5) . . ?
C4B C9B C10B 106.3(5) . . ?
C11B C10B C3B 120.2(5) . . ?
C11B C10B C9B 133.1(6) . . ?
C3B C10B C9B 106.7(4) . . ?
C12B C11B C10B 120.1(5) . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C11B C12B C1B 119.0(5) . . ?
C11B C12B C13B 116.2(6) . . ?
C1B C12B C13B 124.8(6) . . ?
C14B C13B C12B 127.9(8) . . ?
C14B C13B H13B 116.1 . . ?
C12B C13B H13B 116.1 . . ?
C13B C14B C15B 126.0(8) . . ?
C13B C14B H14B 117.0 . . ?
C15B C14B H14B 117.0 . . ?
C20B C15B C16B 118.7(5) . . ?
C20B C15B C14B 117.1(7) . . ?
C16B C15B C14B 124.1(7) . . ?
C17B C16B C15B 119.0(6) . . ?
C17B C16B H16B 120.5 . . ?
C15B C16B H16B 120.5 . . ?
C18B C17B C16B 120.3(6) . . ?
C18B C17B H17B 119.9 . . ?
C16B C17B H17B 119.9 . . ?
C17B C18B C19B 118.8(5) . . ?
C17B C18B C21B 121.2(5) . . ?
C19B C18B C21B 120.1(5) . . ?
C20B C19B C18B 121.1(6) . . ?
C20B C19B H19B 119.5 . . ?
C18B C19B H19B 119.5 . . ?
C15B C20B C19B 122.1(6) . . ?
C15B C20B H20B 119.0 . . ?
C19B C20B H20B 119.0 . . ?
O1B C21B C18B 125.4(6) . . ?
O1B C21B H21B 117.3 . . ?
C18B C21B H21B 117.3 . . ?
C23B C22B N1B 113.5(5) . . ?
C23B C22B H22C 108.9 . . ?
N1B C22B H22C 108.9 . . ?
C23B C22B H22D 108.9 . . ?
N1B C22B H22D 108.9 . . ?
H22C C22B H22D 107.7 . . ?
C22B C23B C24C 138.3(8) . . ?
C22B C23B C24B 128.2(7) . . ?
C24C C23B C24B 57.3(7) . . ?
C22B C23B H23C 105.3 . . ?
C24C C23B H23C 48.2 . . ?
C24B C23B H23C 105.3 . . ?
C22B C23B H23D 105.3 . . ?
C24C C23B H23D 112.6 . . ?
C24B C23B H23D 105.3 . . ?
H23C C23B H23D 106.0 . . ?
C22B C23B H23G 102.5 . . ?
C24C C23B H23G 102.5 . . ?
C24B C23B H23G 123.4 . . ?
H23C C23B H23G 79.9 . . ?
C22B C23B H23H 102.5 . . ?
C24C C23B H23H 102.5 . . ?
C24B C23B H23H 47.0 . . ?
H23C C23B H23H 150.0 . . ?
H23D C23B H23H 77.0 . . ?
H23G C23B H23H 104.9 . . ?
C23B C24B C25B 113.0(7) . . ?
C23B C24B H24C 109.0 . . ?
C25B C24B H24C 109.0 . . ?
C23B C24B H24D 109.0 . . ?
C25B C24B H24D 109.0 . . ?
H24C C24B H24D 107.8 . . ?
C23B C24C C25B 113.5(8) . . ?
C23B C24C H24E 108.9 . . ?
C25B C24C H24E 108.9 . . ?
C23B C24C H24F 108.9 . . ?
C25B C24C H24F 108.9 . . ?
H24E C24C H24F 107.7 . . ?
C24C C25B C24B 53.1(5) . . ?
C24C C25B H25D 142.1 . . ?
C24B C25B H25D 93.1 . . ?
C24C C25B H25E 80.4 . . ?
C24B C25B H25E 120.7 . . ?
H25D C25B H25E 109.5 . . ?
C24C C25B H25F 100.6 . . ?
C24B C25B H25F 113.2 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 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
C12A C1A C2A C3A -1.5(8) . . . . ?
C4A N1A C3A C2A 179.0(5) . . . . ?
C22A N1A C3A C2A -3.0(8) . . . . ?
C4A N1A C3A C10A 0.6(5) . . . . ?
C22A N1A C3A C10A 178.6(4) . . . . ?
C1A C2A C3A N1A -175.2(5) . . . . ?
C1A C2A C3A C10A 3.0(7) . . . . ?
C3A N1A C4A C9A 1.2(6) . . . . ?
C22A N1A C4A C9A -176.9(4) . . . . ?
C3A N1A C4A C5A -178.8(5) . . . . ?
C22A N1A C4A C5A 3.2(9) . . . . ?
N1A C4A C5A C6A -179.2(5) . . . . ?
C9A C4A C5A C6A 0.8(8) . . . . ?
C4A C5A C6A C7A -0.7(9) . . . . ?
C5A C6A C7A C8A 1.0(10) . . . . ?
C6A C7A C8A C9A -1.4(10) . . . . ?
N1A C4A C9A C8A 178.8(5) . . . . ?
C5A C4A C9A C8A -1.3(8) . . . . ?
N1A C4A C9A C10A -2.3(6) . . . . ?
C5A C4A C9A C10A 177.6(5) . . . . ?
C7A C8A C9A C4A 1.5(8) . . . . ?
C7A C8A C9A C10A -177.0(6) . . . . ?
N1A C3A C10A C11A 176.3(4) . . . . ?
C2A C3A C10A C11A -2.3(7) . . . . ?
N1A C3A C10A C9A -2.0(5) . . . . ?
C2A C3A C10A C9A 179.4(5) . . . . ?
C4A C9A C10A C11A -175.3(5) . . . . ?
C8A C9A C10A C11A 3.4(10) . . . . ?
C4A C9A C10A C3A 2.6(5) . . . . ?
C8A C9A C10A C3A -178.7(6) . . . . ?
C3A C10A C11A C12A -0.1(8) . . . . ?
C9A C10A C11A C12A 177.5(5) . . . . ?
C10A C11A C12A C1A 1.6(8) . . . . ?
C10A C11A C12A C13A -179.8(5) . . . . ?
C2A C1A C12A C11A -0.8(8) . . . . ?
C2A C1A C12A C13A -179.4(5) . . . . ?
C11A C12A C13A C14A 177.4(7) . . . . ?
C1A C12A C13A C14A -4.1(10) . . . . ?
C12A C13A C14A C15A -179.0(6) . . . . ?
C13A C14A C15A C20A -172.1(7) . . . . ?
C13A C14A C15A C16A 9.0(10) . . . . ?
C20A C15A C16A C17A 2.4(9) . . . . ?
C14A C15A C16A C17A -178.7(6) . . . . ?
C15A C16A C17A C18A -2.7(9) . . . . ?
C16A C17A C18A C19A 1.0(9) . . . . ?
C16A C17A C18A C21A -177.2(6) . . . . ?
C17A C18A C19A C20A 1.0(9) . . . . ?
C21A C18A C19A C20A 179.2(5) . . . . ?
C16A C15A C20A C19A -0.4(9) . . . . ?
C14A C15A C20A C19A -179.3(6) . . . . ?
C18A C19A C20A C15A -1.3(10) . . . . ?
C19A C18A C21A O1A 169.2(6) . . . . ?
C17A C18A C21A O1A -12.7(10) . . . . ?
C3A N1A C22A C23A -101.6(6) . . . . ?
C4A N1A C22A C23A 76.0(6) . . . . ?
N1A C22A C23A C24A 58.5(7) . . . . ?
C22A C23A C24A C25A -176.0(5) . . . . ?
C12B C1B C2B C3B 2.2(7) . . . . ?
C4B N1B C3B C2B -177.7(5) . . . . ?
C22B N1B C3B C2B 2.0(8) . . . . ?
C4B N1B C3B C10B 1.2(5) . . . . ?
C22B N1B C3B C10B -179.1(4) . . . . ?
C1B C2B C3B N1B 175.5(5) . . . . ?
C1B C2B C3B C10B -3.3(7) . . . . ?
C3B N1B C4B C5B 177.1(5) . . . . ?
C22B N1B C4B C5B -2.6(8) . . . . ?
C3B N1B C4B C9B -2.7(5) . . . . ?
C22B N1B C4B C9B 177.6(4) . . . . ?
N1B C4B C5B C6B -178.9(5) . . . . ?
C9B C4B C5B C6B 0.9(8) . . . . ?
C4B C5B C6B C7B -3.2(9) . . . . ?
C5B C6B C7B C8B 3.4(10) . . . . ?
C6B C7B C8B C9B -1.1(10) . . . . ?
C7B C8B C9B C4B -1.0(8) . . . . ?
C7B C8B C9B C10B 176.2(6) . . . . ?
N1B C4B C9B C8B -179.1(5) . . . . ?
C5B C4B C9B C8B 1.2(8) . . . . ?
N1B C4B C9B C10B 3.0(5) . . . . ?
C5B C4B C9B C10B -176.8(5) . . . . ?
N1B C3B C10B C11B -176.9(4) . . . . ?
C2B C3B C10B C11B 2.1(7) . . . . ?
N1B C3B C10B C9B 0.7(5) . . . . ?
C2B C3B C10B C9B 179.7(4) . . . . ?
C8B C9B C10B C11B -2.6(10) . . . . ?
C4B C9B C10B C11B 174.9(5) . . . . ?
C8B C9B C10B C3B -179.7(6) . . . . ?
C4B C9B C10B C3B -2.3(5) . . . . ?
C3B C10B C11B C12B 0.3(7) . . . . ?
C9B C10B C11B C12B -176.5(5) . . . . ?
C10B C11B C12B C1B -1.4(8) . . . . ?
C10B C11B C12B C13B 178.1(4) . . . . ?
C2B C1B C12B C11B 0.1(8) . . . . ?
C2B C1B C12B C13B -179.4(5) . . . . ?
C11B C12B C13B C14B -179.0(6) . . . . ?
C1B C12B C13B C14B 0.5(9) . . . . ?
C12B C13B C14B C15B 179.9(5) . . . . ?
C13B C14B C15B C20B 176.5(6) . . . . ?
C13B C14B C15B C16B -4.8(9) . . . . ?
C20B C15B C16B C17B -1.4(8) . . . . ?
C14B C15B C16B C17B 180.0(5) . . . . ?
C15B C16B C17B C18B 1.0(8) . . . . ?
C16B C17B C18B C19B 0.9(8) . . . . ?
C16B C17B C18B C21B -178.7(5) . . . . ?
C17B C18B C19B C20B -2.6(8) . . . . ?
C21B C18B C19B C20B 177.0(5) . . . . ?
C16B C15B C20B C19B -0.2(9) . . . . ?
C14B C15B C20B C19B 178.5(5) . . . . ?
C18B C19B C20B C15B 2.2(9) . . . . ?
C17B C18B C21B O1B 10.1(9) . . . . ?
C19B C18B C21B O1B -169.5(6) . . . . ?
C3B N1B C22B C23B 90.6(7) . . . . ?
C4B N1B C22B C23B -89.7(7) . . . . ?
N1B C22B C23B C24C -39.9(14) . . . . ?
N1B C22B C23B C24B 41.4(11) . . . . ?
C22B C23B C24B C25B -166.3(7) . . . . ?
C24C C23B C24B C25B -37.7(8) . . . . ?
C22B C23B C24C C25B 150.7(9) . . . . ?
C24B C23B C24C C25B 38.1(8) . . . . ?
C23B C24C C25B C24B -37.2(7) . . . . ?
C23B C24B C25B C24C 37.0(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.054


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
_geom_hbond_publ_flag

C24A H24A O1B 0.9900 2.6000 3.330(8) 131.00 2_765 yes


####################################################################### 
# 
# 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_fs356_0m
_database_code_depnum_ccdc_archive 'CCDC 1445812'
_audit_update_record             
;
2016-01-07 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H21 N O'
_chemical_formula_sum            'C23 H21 N O'
_chemical_formula_weight         327.41

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_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'

_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                   9.7031(13)
_cell_length_b                   11.7775(14)
_cell_length_c                   31.570(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.921(2)
_cell_angle_gamma                90
_cell_volume                     3588.6(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    5529
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      23.55
_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.27
_exptl_crystal_size_mid          0.564
_exptl_crystal_size_max          0.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'

_exptl_special_details           
; 
?
;

_diffrn_ambient_temperature      294(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 SMART APEX II DUO CCD area-detector diffractometer 
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26365
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.297
_diffrn_reflns_theta_max         26.068
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7043
_reflns_number_gt                4208
_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       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1001P)²+0.5446P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7043
_refine_ls_number_parameters     481
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.2021
_refine_ls_wR_factor_gt          0.1697
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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_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
O1A O 0.7749(3) 0.0888(2) 0.14112(7) 0.1205(8) Uani 1 1 d . . . . .
N1A N 0.09624(18) 0.03046(16) 0.38327(6) 0.0645(5) Uani 1 1 d . . . . .
C1A C 0.2198(2) -0.05007(19) 0.28078(7) 0.0642(6) Uani 1 1 d . . . . .
H1AA H 0.1980 -0.0958 0.2570 0.077 Uiso 1 1 calc R U . . .
C2A C 0.1361(2) -0.0546(2) 0.31318(8) 0.0689(6) Uani 1 1 d . . . . .
H2AA H 0.0602 -0.1032 0.3117 0.083 Uiso 1 1 calc R U . . .
C3A C 0.1671(2) 0.01479(18) 0.34798(7) 0.0563(5) Uani 1 1 d . . . . .
C4A C 0.1644(2) 0.11267(19) 0.40874(7) 0.0635(6) Uani 1 1 d . . . . .
C5A C 0.1302(3) 0.1602(2) 0.44639(8) 0.0837(8) Uani 1 1 d . . . . .
H5AA H 0.0517 0.1369 0.4586 0.100 Uiso 1 1 calc R U . . .
C6A C 0.2157(4) 0.2428(3) 0.46516(9) 0.0987(10) Uani 1 1 d . . . . .
H6AA H 0.1940 0.2765 0.4903 0.118 Uiso 1 1 calc R U . . .
C7A C 0.3337(4) 0.2767(2) 0.44744(9) 0.0964(9) Uani 1 1 d . . . . .
H7AA H 0.3907 0.3318 0.4612 0.116 Uiso 1 1 calc R U . . .
C8A C 0.3683(3) 0.2309(2) 0.41010(8) 0.0760(7) Uani 1 1 d . . . . .
H8AA H 0.4479 0.2543 0.3985 0.091 Uiso 1 1 calc R U . . .
C9A C 0.2824(2) 0.14879(17) 0.38990(6) 0.0585(6) Uani 1 1 d . . . . .
C10A C 0.2832(2) 0.08644(16) 0.35055(6) 0.0517(5) Uani 1 1 d . . . . .
C11A C 0.3670(2) 0.08775(17) 0.31779(6) 0.0528(5) Uani 1 1 d . . . . .
H11A H 0.4448 0.1343 0.3198 0.063 Uiso 1 1 calc R U . . .
C12A C 0.3365(2) 0.02008(16) 0.28176(6) 0.0503(5) Uani 1 1 d . . . . .
C13A C 0.42255(19) 0.02238(16) 0.24584(6) 0.0495(5) Uani 1 1 d . . . . .
C14A C 0.5097(2) 0.1131(2) 0.23983(7) 0.0661(6) Uani 1 1 d . . . . .
H14A H 0.5120 0.1744 0.2584 0.079 Uiso 1 1 calc R U . . .
C15A C 0.5924(3) 0.1146(2) 0.20715(7) 0.0711(6) Uani 1 1 d . . . . .
H15A H 0.6501 0.1765 0.2042 0.085 Uiso 1 1 calc R U . . .
C16A C 0.5913(2) 0.02622(19) 0.17877(7) 0.0602(6) Uani 1 1 d . . . . .
C17A C 0.5016(3) -0.0624(2) 0.18324(7) 0.0698(6) Uani 1 1 d . . . . .
H17A H 0.4961 -0.1215 0.1636 0.084 Uiso 1 1 calc R U . . .
C18A C 0.4200(2) -0.06463(19) 0.21639(7) 0.0642(6) Uani 1 1 d . . . . .
H18A H 0.3617 -0.1263 0.2191 0.077 Uiso 1 1 calc R U . . .
C19A C 0.6828(3) 0.0243(3) 0.14473(8) 0.0809(7) Uani 1 1 d . . . . .
H19A H 0.6675 -0.0321 0.1242 0.097 Uiso 1 1 calc R U . . .
C20A C -0.0241(3) -0.0337(2) 0.39325(9) 0.0793(7) Uani 1 1 d . . . . .
H20C H -0.0609 -0.0747 0.3679 0.095 Uiso 0.564(8) 1 calc R U P A 1
H20D H -0.0947 0.0195 0.4002 0.095 Uiso 0.564(8) 1 calc R U P A 1
H20E H -0.0918 -0.0359 0.3684 0.095 Uiso 0.436(8) 1 calc R U P A 2
H20F H -0.0662 0.0042 0.4160 0.095 Uiso 0.436(8) 1 calc R U P A 2
C21A C 0.0024(6) -0.1195(5) 0.4304(3) 0.0775(19) Uani 0.564(8) 1 d D . P A 1
H21C H 0.0408 -0.0799 0.4558 0.093 Uiso 0.564(8) 1 calc R U P A 1
H21D H -0.0847 -0.1535 0.4362 0.093 Uiso 0.564(8) 1 calc R U P A 1
C22A C 0.0990(7) -0.2093(6) 0.4199(2) 0.089(2) Uani 0.564(8) 1 d D . P A 1
H22C H 0.1843 -0.1754 0.4124 0.106 Uiso 0.564(8) 1 calc R U P A 1
H22D H 0.0583 -0.2526 0.3956 0.106 Uiso 0.564(8) 1 calc R U P A 1
C21X C 0.0137(9) -0.1508(8) 0.4065(3) 0.081(3) Uani 0.436(8) 1 d D . P A 2
H21E H -0.0704 -0.1937 0.4090 0.097 Uiso 0.436(8) 1 calc R U P A 2
H21F H 0.0619 -0.1863 0.3845 0.097 Uiso 0.436(8) 1 calc R U P A 2
C22X C 0.1012(11) -0.1561(9) 0.4468(3) 0.097(3) Uani 0.436(8) 1 d D . P A 2
H22E H 0.0552 -0.1194 0.4689 0.116 Uiso 0.436(8) 1 calc R U P A 2
H22F H 0.1880 -0.1170 0.4443 0.116 Uiso 0.436(8) 1 calc R U P A 2
C23A C 0.1309(4) -0.2894(3) 0.45896(12) 0.1372(14) Uani 1 1 d . . . . .
H23D H 0.1850 -0.3527 0.4510 0.206 Uiso 0.564(8) 1 calc R U P A 1
H23E H 0.0455 -0.3164 0.4682 0.206 Uiso 0.564(8) 1 calc R U P A 1
H23F H 0.1818 -0.2483 0.4817 0.206 Uiso 0.564(8) 1 calc R U P A 1
H23G H 0.1801 -0.2943 0.4869 0.206 Uiso 0.436(8) 1 calc R U P A 2
H23H H 0.1855 -0.3229 0.4386 0.206 Uiso 0.436(8) 1 calc R U P A 2
H23I H 0.0444 -0.3292 0.4586 0.206 Uiso 0.436(8) 1 calc R U P A 2
O1B O -0.2940(2) 0.19101(19) 0.35453(7) 0.1074(7) Uani 1 1 d . . . . .
N1B N 0.41264(19) 0.24809(17) 0.11880(6) 0.0637(5) Uani 1 1 d . . . . .
C1B C 0.2596(2) 0.33926(19) 0.21561(7) 0.0620(6) Uani 1 1 d . . . . .
H1BA H 0.2670 0.3942 0.2369 0.074 Uiso 1 1 calc R U . . .
C2B C 0.3453(2) 0.3469(2) 0.18384(7) 0.0650(6) Uani 1 1 d . . . . .
H2BA H 0.4086 0.4061 0.1832 0.078 Uiso 1 1 calc R U . . .
C3B C 0.3348(2) 0.26359(18) 0.15258(6) 0.0546(5) Uani 1 1 d . . . . .
C4B C 0.3622(3) 0.1537(2) 0.09641(7) 0.0656(6) Uani 1 1 d . . . . .
C5B C 0.4070(3) 0.1036(2) 0.06040(8) 0.0862(8) Uani 1 1 d . . . . .
H5BA H 0.4819 0.1328 0.0477 0.103 Uiso 1 1 calc R U . . .
C6B C 0.3371(5) 0.0097(3) 0.04427(10) 0.1142(12) Uani 1 1 d . . . . .
H6BA H 0.3662 -0.0263 0.0205 0.137 Uiso 1 1 calc R U . . .
C7B C 0.2252(5) -0.0325(3) 0.06220(11) 0.1325(15) Uani 1 1 d . . . . .
H7BA H 0.1780 -0.0948 0.0498 0.159 Uiso 1 1 calc R U . . .
C8B C 0.1810(4) 0.0152(2) 0.09822(9) 0.1046(11) Uani 1 1 d . . . . .
H8BA H 0.1062 -0.0153 0.1105 0.125 Uiso 1 1 calc R U . . .
C9B C 0.2501(3) 0.10901(18) 0.11571(7) 0.0658(6) Uani 1 1 d . . . . .
C10B C 0.2344(2) 0.17836(17) 0.15251(6) 0.0526(5) Uani 1 1 d . . . . .
C11B C 0.1493(2) 0.17305(17) 0.18496(6) 0.0548(5) Uani 1 1 d . . . . .
H11B H 0.0834 0.1156 0.1849 0.066 Uiso 1 1 calc R U . . .
C12B C 0.1608(2) 0.25240(16) 0.21764(6) 0.0491(5) Uani 1 1 d . . . . .
C13B C 0.07376(19) 0.24617(16) 0.25357(6) 0.0490(5) Uani 1 1 d . . . . .
C14B C -0.0453(2) 0.1800(2) 0.25115(8) 0.0720(7) Uani 1 1 d . . . . .
H14B H -0.0707 0.1380 0.2266 0.086 Uiso 1 1 calc R U . . .
C15B C -0.1259(3) 0.1755(2) 0.28432(8) 0.0732(7) Uani 1 1 d . . . . .
H15B H -0.2053 0.1307 0.2817 0.088 Uiso 1 1 calc R U . . .
C16B C -0.0929(2) 0.23479(17) 0.32109(7) 0.0573(5) Uani 1 1 d . . . . .
C17B C 0.0254(2) 0.2989(2) 0.32406(8) 0.0727(7) Uani 1 1 d . . . . .
H17B H 0.0511 0.3394 0.3489 0.087 Uiso 1 1 calc R U . . .
C18B C 0.1069(2) 0.3044(2) 0.29096(7) 0.0692(6) Uani 1 1 d . . . . .
H18B H 0.1866 0.3487 0.2940 0.083 Uiso 1 1 calc R U . . .
C19B C -0.1814(3) 0.2321(2) 0.35605(8) 0.0751(7) Uani 1 1 d . . . . .
H19B H -0.1466 0.2654 0.3817 0.090 Uiso 1 1 calc R U . . .
C20B C 0.5271(2) 0.3182(2) 0.10841(8) 0.0776(7) Uani 1 1 d . . . . .
H20A H 0.6035 0.2691 0.1029 0.093 Uiso 0.785(7) 1 calc R U P B 1
H20B H 0.5578 0.3645 0.1330 0.093 Uiso 0.785(7) 1 calc R U P B 1
H20G H 0.5793 0.2792 0.0882 0.093 Uiso 0.215(7) 1 calc R U P B 2
H20H H 0.5889 0.3340 0.1339 0.093 Uiso 0.215(7) 1 calc R U P B 2
C21B C 0.4947(3) 0.3945(3) 0.07087(13) 0.0744(12) Uani 0.785(7) 1 d D . P B 1
H21A H 0.5780 0.4352 0.0654 0.089 Uiso 0.785(7) 1 calc R U P B 1
H21B H 0.4660 0.3487 0.0460 0.089 Uiso 0.785(7) 1 calc R U P B 1
C22B C 0.3832(4) 0.4783(3) 0.07734(12) 0.0808(13) Uani 0.785(7) 1 d D . P B 1
H22A H 0.4163 0.5298 0.1001 0.097 Uiso 0.785(7) 1 calc R U P B 1
H22B H 0.3038 0.4381 0.0862 0.097 Uiso 0.785(7) 1 calc R U P B 1
C21Y C 0.4663(18) 0.4310(14) 0.0888(5) 0.083(5) Uiso 0.215(7) 1 d D . P B 2
H21G H 0.4163 0.4688 0.1098 0.100 Uiso 0.215(7) 1 calc R U P B 2
H21H H 0.5427 0.4799 0.0831 0.100 Uiso 0.215(7) 1 calc R U P B 2
C22Y C 0.3724(14) 0.4197(12) 0.0491(4) 0.088(5) Uiso 0.215(7) 1 d D . P B 2
H22G H 0.2896 0.3773 0.0538 0.105 Uiso 0.215(7) 1 calc R U P B 2
H22H H 0.4183 0.3825 0.0269 0.105 Uiso 0.215(7) 1 calc R U P B 2
C23B C 0.3366(4) 0.5482(3) 0.03701(11) 0.1202(12) Uani 1 1 d . . . . .
H23A H 0.2669 0.6017 0.0432 0.180 Uiso 0.785(7) 1 calc R U P B 1
H23B H 0.2994 0.4981 0.0147 0.180 Uiso 0.785(7) 1 calc R U P B 1
H23C H 0.4147 0.5882 0.0280 0.180 Uiso 0.785(7) 1 calc R U P B 1
H23J H 0.2979 0.5525 0.0078 0.180 Uiso 0.215(7) 1 calc R U P B 2
H23K H 0.4196 0.5930 0.0409 0.180 Uiso 0.215(7) 1 calc R U P B 2
H23L H 0.2708 0.5767 0.0551 0.180 Uiso 0.215(7) 1 calc R U P B 2


_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
O1A C19A 1.187(3) . ?
N1A C3A 1.381(3) . ?
N1A C4A 1.383(3) . ?
N1A C20A 1.452(3) . ?
C1A C2A 1.371(3) . ?
C1A C12A 1.399(3) . ?
C1A H1AA 0.9300 . ?
C2A C3A 1.377(3) . ?
C2A H2AA 0.9300 . ?
C3A C10A 1.403(3) . ?
C4A C5A 1.385(3) . ?
C4A C9A 1.409(3) . ?
C5A C6A 1.373(4) . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.384(4) . ?
C6A H6AA 0.9300 . ?
C7A C8A 1.369(3) . ?
C7A H7AA 0.9300 . ?
C8A C9A 1.388(3) . ?
C8A H8AA 0.9300 . ?
C9A C10A 1.444(3) . ?
C10A C11A 1.380(3) . ?
C11A C12A 1.396(3) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.476(3) . ?
C13A C18A 1.382(3) . ?
C13A C14A 1.387(3) . ?
C14A C15A 1.371(3) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.373(3) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.375(3) . ?
C16A C19A 1.463(3) . ?
C17A C18A 1.376(3) . ?
C17A H17A 0.9300 . ?
C18A H18A 0.9300 . ?
C19A H19A 0.9300 . ?
C20A C21X 1.476(10) . ?
C20A C21A 1.549(7) . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C20A H20E 0.9700 . ?
C20A H20F 0.9700 . ?
C21A C22A 1.473(9) . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C22A C23A 1.558(8) . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?
C21X C22X 1.456(11) . ?
C21X H21E 0.9700 . ?
C21X H21F 0.9700 . ?
C22X C23A 1.634(10) . ?
C22X H22E 0.9700 . ?
C22X H22F 0.9700 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C23A H23G 0.9600 . ?
C23A H23H 0.9600 . ?
C23A H23I 0.9600 . ?
O1B C19B 1.192(3) . ?
N1B C4B 1.380(3) . ?
N1B C3B 1.381(3) . ?
N1B C20B 1.449(3) . ?
C1B C2B 1.371(3) . ?
C1B C12B 1.408(3) . ?
C1B H1BA 0.9300 . ?
C2B C3B 1.388(3) . ?
C2B H2BA 0.9300 . ?
C3B C10B 1.398(3) . ?
C4B C5B 1.390(3) . ?
C4B C9B 1.403(3) . ?
C5B C6B 1.368(4) . ?
C5B H5BA 0.9300 . ?
C6B C7B 1.369(5) . ?
C6B H6BA 0.9300 . ?
C7B C8B 1.376(4) . ?
C7B H7BA 0.9300 . ?
C8B C9B 1.378(3) . ?
C8B H8BA 0.9300 . ?
C9B C10B 1.441(3) . ?
C10B C11B 1.382(3) . ?
C11B C12B 1.388(3) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.484(3) . ?
C13B C18B 1.374(3) . ?
C13B C14B 1.389(3) . ?
C14B C15B 1.372(3) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.364(3) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.369(3) . ?
C16B C19B 1.467(3) . ?
C17B C18B 1.375(3) . ?
C17B H17B 0.9300 . ?
C18B H18B 0.9300 . ?
C19B H19B 0.9300 . ?
C20B C21B 1.495(4) . ?
C20B C21Y 1.557(17) . ?
C20B H20A 0.9700 . ?
C20B H20B 0.9700 . ?
C20B H20G 0.9700 . ?
C20B H20H 0.9700 . ?
C21B C22B 1.494(5) . ?
C21B H21A 0.9700 . ?
C21B H21B 0.9700 . ?
C22B C23B 1.544(5) . ?
C22B H22A 0.9700 . ?
C22B H22B 0.9700 . ?
C21Y C22Y 1.478(15) . ?
C21Y H21G 0.9700 . ?
C21Y H21H 0.9700 . ?
C22Y C23B 1.590(14) . ?
C22Y H22G 0.9700 . ?
C22Y H22H 0.9700 . ?
C23B H23A 0.9600 . ?
C23B H23B 0.9600 . ?
C23B H23C 0.9600 . ?
C23B H23J 0.9600 . ?
C23B H23K 0.9600 . ?
C23B H23L 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
C3A N1A C4A 108.33(18) . . ?
C3A N1A C20A 125.8(2) . . ?
C4A N1A C20A 125.8(2) . . ?
C2A C1A C12A 123.1(2) . . ?
C2A C1A H1AA 118.4 . . ?
C12A C1A H1AA 118.4 . . ?
C1A C2A C3A 118.3(2) . . ?
C1A C2A H2AA 120.8 . . ?
C3A C2A H2AA 120.8 . . ?
C2A C3A N1A 129.5(2) . . ?
C2A C3A C10A 120.7(2) . . ?
N1A C3A C10A 109.68(19) . . ?
N1A C4A C5A 129.7(2) . . ?
N1A C4A C9A 109.06(19) . . ?
C5A C4A C9A 121.2(2) . . ?
C6A C5A C4A 118.0(3) . . ?
C6A C5A H5AA 121.0 . . ?
C4A C5A H5AA 121.0 . . ?
C5A C6A C7A 121.2(3) . . ?
C5A C6A H6AA 119.4 . . ?
C7A C6A H6AA 119.4 . . ?
C8A C7A C6A 121.4(3) . . ?
C8A C7A H7AA 119.3 . . ?
C6A C7A H7AA 119.3 . . ?
C7A C8A C9A 118.8(2) . . ?
C7A C8A H8AA 120.6 . . ?
C9A C8A H8AA 120.6 . . ?
C8A C9A C4A 119.5(2) . . ?
C8A C9A C10A 133.9(2) . . ?
C4A C9A C10A 106.64(19) . . ?
C11A C10A C3A 119.67(19) . . ?
C11A C10A C9A 134.02(19) . . ?
C3A C10A C9A 106.28(18) . . ?
C10A C11A C12A 120.84(19) . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A H11A 119.6 . . ?
C11A C12A C1A 117.28(19) . . ?
C11A C12A C13A 121.76(18) . . ?
C1A C12A C13A 120.96(18) . . ?
C18A C13A C14A 116.6(2) . . ?
C18A C13A C12A 122.06(19) . . ?
C14A C13A C12A 121.34(18) . . ?
C15A C14A C13A 121.7(2) . . ?
C15A C14A H14A 119.2 . . ?
C13A C14A H14A 119.2 . . ?
C14A C15A C16A 121.0(2) . . ?
C14A C15A H15A 119.5 . . ?
C16A C15A H15A 119.5 . . ?
C15A C16A C17A 118.1(2) . . ?
C15A C16A C19A 121.8(2) . . ?
C17A C16A C19A 120.1(2) . . ?
C16A C17A C18A 120.8(2) . . ?
C16A C17A H17A 119.6 . . ?
C18A C17A H17A 119.6 . . ?
C17A C18A C13A 121.7(2) . . ?
C17A C18A H18A 119.1 . . ?
C13A C18A H18A 119.1 . . ?
O1A C19A C16A 125.5(3) . . ?
O1A C19A H19A 117.3 . . ?
C16A C19A H19A 117.3 . . ?
N1A C20A C21X 111.4(4) . . ?
N1A C20A C21A 115.4(3) . . ?
N1A C20A H20C 108.4 . . ?
C21A C20A H20C 108.4 . . ?
N1A C20A H20D 108.4 . . ?
C21A C20A H20D 108.4 . . ?
H20C C20A H20D 107.5 . . ?
N1A C20A H20E 109.3 . . ?
C21X C20A H20E 109.3 . . ?
N1A C20A H20F 109.3 . . ?
C21X C20A H20F 109.3 . . ?
H20E C20A H20F 108.0 . . ?
C22A C21A C20A 111.0(7) . . ?
C22A C21A H21C 109.4 . . ?
C20A C21A H21C 109.4 . . ?
C22A C21A H21D 109.4 . . ?
C20A C21A H21D 109.4 . . ?
H21C C21A H21D 108.0 . . ?
C21A C22A C23A 109.6(6) . . ?
C21A C22A H22C 109.7 . . ?
C23A C22A H22C 109.7 . . ?
C21A C22A H22D 109.7 . . ?
C23A C22A H22D 109.7 . . ?
H22C C22A H22D 108.2 . . ?
C22X C21X C20A 113.1(8) . . ?
C22X C21X H21E 109.0 . . ?
C20A C21X H21E 109.0 . . ?
C22X C21X H21F 109.0 . . ?
C20A C21X H21F 109.0 . . ?
H21E C21X H21F 107.8 . . ?
C21X C22X C23A 108.7(8) . . ?
C21X C22X H22E 110.0 . . ?
C23A C22X H22E 110.0 . . ?
C21X C22X H22F 110.0 . . ?
C23A C22X H22F 110.0 . . ?
H22E C22X H22F 108.3 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22X C23A H23G 109.5 . . ?
C22X C23A H23H 109.5 . . ?
H23G C23A H23H 109.5 . . ?
C22X C23A H23I 109.5 . . ?
H23G C23A H23I 109.5 . . ?
H23H C23A H23I 109.5 . . ?
C4B N1B C3B 107.97(18) . . ?
C4B N1B C20B 125.7(2) . . ?
C3B N1B C20B 126.4(2) . . ?
C2B C1B C12B 123.3(2) . . ?
C2B C1B H1BA 118.4 . . ?
C12B C1B H1BA 118.4 . . ?
C1B C2B C3B 117.9(2) . . ?
C1B C2B H2BA 121.1 . . ?
C3B C2B H2BA 121.1 . . ?
N1B C3B C2B 129.5(2) . . ?
N1B C3B C10B 109.89(18) . . ?
C2B C3B C10B 120.6(2) . . ?
N1B C4B C5B 129.5(2) . . ?
N1B C4B C9B 109.26(19) . . ?
C5B C4B C9B 121.2(3) . . ?
C6B C5B C4B 117.5(3) . . ?
C6B C5B H5BA 121.2 . . ?
C4B C5B H5BA 121.2 . . ?
C5B C6B C7B 121.6(3) . . ?
C5B C6B H6BA 119.2 . . ?
C7B C6B H6BA 119.2 . . ?
C6B C7B C8B 121.4(3) . . ?
C6B C7B H7BA 119.3 . . ?
C8B C7B H7BA 119.3 . . ?
C7B C8B C9B 118.6(3) . . ?
C7B C8B H8BA 120.7 . . ?
C9B C8B H8BA 120.7 . . ?
C8B C9B C4B 119.6(2) . . ?
C8B C9B C10B 133.7(2) . . ?
C4B C9B C10B 106.8(2) . . ?
C11B C10B C3B 120.06(18) . . ?
C11B C10B C9B 133.8(2) . . ?
C3B C10B C9B 106.07(19) . . ?
C10B C11B C12B 120.78(19) . . ?
C10B C11B H11B 119.6 . . ?
C12B C11B H11B 119.6 . . ?
C11B C12B C1B 117.29(19) . . ?
C11B C12B C13B 121.75(18) . . ?
C1B C12B C13B 120.96(18) . . ?
C18B C13B C14B 116.5(2) . . ?
C18B C13B C12B 122.05(18) . . ?
C14B C13B C12B 121.40(18) . . ?
C15B C14B C13B 121.1(2) . . ?
C15B C14B H14B 119.5 . . ?
C13B C14B H14B 119.5 . . ?
C16B C15B C14B 121.8(2) . . ?
C16B C15B H15B 119.1 . . ?
C14B C15B H15B 119.1 . . ?
C15B C16B C17B 117.5(2) . . ?
C15B C16B C19B 121.6(2) . . ?
C17B C16B C19B 120.8(2) . . ?
C16B C17B C18B 121.2(2) . . ?
C16B C17B H17B 119.4 . . ?
C18B C17B H17B 119.4 . . ?
C13B C18B C17B 121.8(2) . . ?
C13B C18B H18B 119.1 . . ?
C17B C18B H18B 119.1 . . ?
O1B C19B C16B 125.7(3) . . ?
O1B C19B H19B 117.1 . . ?
C16B C19B H19B 117.1 . . ?
N1B C20B C21B 114.8(2) . . ?
N1B C20B C21Y 108.0(7) . . ?
N1B C20B H20A 108.6 . . ?
C21B C20B H20A 108.6 . . ?
N1B C20B H20B 108.6 . . ?
C21B C20B H20B 108.6 . . ?
H20A C20B H20B 107.6 . . ?
N1B C20B H20G 110.1 . . ?
C21Y C20B H20G 110.1 . . ?
N1B C20B H20H 110.1 . . ?
C21Y C20B H20H 110.1 . . ?
H20G C20B H20H 108.4 . . ?
C22B C21B C20B 112.6(3) . . ?
C22B C21B H21A 109.1 . . ?
C20B C21B H21A 109.1 . . ?
C22B C21B H21B 109.1 . . ?
C20B C21B H21B 109.1 . . ?
H21A C21B H21B 107.8 . . ?
C21B C22B C23B 113.2(3) . . ?
C21B C22B H22A 108.9 . . ?
C23B C22B H22A 108.9 . . ?
C21B C22B H22B 108.9 . . ?
C23B C22B H22B 108.9 . . ?
H22A C22B H22B 107.8 . . ?
C22Y C21Y C20B 115.9(12) . . ?
C22Y C21Y H21G 108.3 . . ?
C20B C21Y H21G 108.3 . . ?
C22Y C21Y H21H 108.3 . . ?
C20B C21Y H21H 108.3 . . ?
H21G C21Y H21H 107.4 . . ?
C21Y C22Y C23B 102.5(11) . . ?
C21Y C22Y H22G 111.3 . . ?
C23B C22Y H22G 111.3 . . ?
C21Y C22Y H22H 111.3 . . ?
C23B C22Y H22H 111.3 . . ?
H22G C22Y H22H 109.2 . . ?
C22B C23B H23A 109.5 . . ?
C22B C23B H23B 109.5 . . ?
H23A C23B H23B 109.5 . . ?
C22B C23B H23C 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C22Y C23B H23J 109.5 . . ?
C22Y C23B H23K 109.5 . . ?
H23J C23B H23K 109.5 . . ?
C22Y C23B H23L 109.5 . . ?
H23J C23B H23L 109.5 . . ?
H23K C23B H23L 109.5 . . ?

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.036

_shelxl_version_number           2014-3

