# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_NP-Me
_database_code_depnum_ccdc_archive 'CCDC 1495388'
_audit_update_record             
;
2016-07-22 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H34 N2 O4, C H Cl3'
_chemical_formula_sum            'C48 H35 Cl3 N2 O4'
_chemical_formula_weight         810.13

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'
Cl Cl 0.1484 0.1585 '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                   9.353(6)
_cell_length_b                   14.518(11)
_cell_length_c                   15.869(11)
_cell_angle_alpha                68.16(2)
_cell_angle_beta                 75.46(3)
_cell_angle_gamma                83.60(3)
_cell_volume                     1936(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4055
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.95

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      1.389
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9448
_exptl_absorpt_correction_T_max  0.9719
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26567
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_sigmaI/netI    0.1256
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6684
_reflns_number_gt                3179
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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)+(0.1904P)²+0.0423P] 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         6684
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1922
_refine_ls_R_factor_gt           0.0998
_refine_ls_wR_factor_ref         0.3237
_refine_ls_wR_factor_gt          0.2632
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
C1 C 0.8052(7) -0.1057(4) 0.9633(4) 0.0628(17) Uani 1 1 d . . .
H1 H 0.8336 -0.1598 1.0105 0.075 Uiso 1 1 calc R . .
C2 C 0.8983(7) -0.0254(4) 0.9149(4) 0.0565(15) Uani 1 1 d . . .
H2 H 0.9886 -0.0270 0.9302 0.068 Uiso 1 1 calc R . .
C3 C 0.8599(6) 0.0570(4) 0.8446(3) 0.0446(13) Uani 1 1 d . . .
C4 C 0.7244(6) 0.0534(4) 0.8229(3) 0.0441(13) Uani 1 1 d . . .
C5 C 0.6284(6) -0.0262(4) 0.8695(3) 0.0444(13) Uani 1 1 d . . .
C6 C 0.6720(7) -0.1059(4) 0.9423(4) 0.0543(15) Uani 1 1 d . . .
H6 H 0.6098 -0.1593 0.9765 0.065 Uiso 1 1 calc R . .
C7 C 0.9598(6) 0.1462(4) 0.7969(4) 0.0595(16) Uani 1 1 d . . .
H7 H 0.9274 0.1892 0.7405 0.071 Uiso 1 1 calc R . .
C8 C 0.9458(9) 0.2056(5) 0.8606(5) 0.081(2) Uani 1 1 d . . .
H8A H 0.8439 0.2231 0.8793 0.121 Uiso 1 1 calc R . .
H8B H 1.0024 0.2648 0.8276 0.121 Uiso 1 1 calc R . .
H8C H 0.9824 0.1660 0.9147 0.121 Uiso 1 1 calc R . .
C9 C 1.1218(8) 0.1199(7) 0.7687(7) 0.116(3) Uani 1 1 d . . .
H9A H 1.1781 0.1796 0.7392 0.174 Uiso 1 1 calc R . .
H9B H 1.1340 0.0855 0.7261 0.174 Uiso 1 1 calc R . .
H9C H 1.1560 0.0781 0.8231 0.174 Uiso 1 1 calc R . .
C10 C 0.4844(6) -0.0323(4) 0.8427(4) 0.0596(16) Uani 1 1 d . . .
H10 H 0.4521 0.0359 0.8115 0.071 Uiso 1 1 calc R . .
C11 C 0.3586(7) -0.0812(5) 0.9263(5) 0.0752(19) Uani 1 1 d . . .
H11A H 0.3434 -0.0476 0.9698 0.113 Uiso 1 1 calc R . .
H11B H 0.3841 -0.1496 0.9562 0.113 Uiso 1 1 calc R . .
H11C H 0.2697 -0.0771 0.9052 0.113 Uiso 1 1 calc R . .
C12 C 0.5087(8) -0.0851(6) 0.7741(5) 0.093(3) Uani 1 1 d . . .
H12A H 0.4169 -0.0878 0.7585 0.139 Uiso 1 1 calc R . .
H12B H 0.5455 -0.1513 0.8015 0.139 Uiso 1 1 calc R . .
H12C H 0.5793 -0.0497 0.7186 0.139 Uiso 1 1 calc R . .
C13 C 0.7432(6) 0.1311(4) 0.6569(3) 0.0421(12) Uani 1 1 d . . .
C14 C 0.6758(5) 0.1983(4) 0.5799(3) 0.0389(12) Uani 1 1 d . . .
C15 C 0.5635(5) 0.2665(3) 0.5947(3) 0.0360(11) Uani 1 1 d . . .
C16 C 0.5178(5) 0.2742(4) 0.6845(3) 0.0378(12) Uani 1 1 d . . .
C17 C 0.5815(6) 0.2074(4) 0.7633(3) 0.0448(13) Uani 1 1 d . . .
C18 C 0.7224(6) 0.1931(4) 0.4926(4) 0.0536(15) Uani 1 1 d . . .
H18 H 0.7998 0.1500 0.4812 0.064 Uiso 1 1 calc R . .
C19 C 0.6551(6) 0.2517(4) 0.4207(3) 0.0500(14) Uani 1 1 d . . .
H19 H 0.6889 0.2465 0.3623 0.060 Uiso 1 1 calc R . .
C20 C 0.5413(5) 0.3165(3) 0.4328(3) 0.0370(11) Uani 1 1 d . . .
C21 C 0.4961(5) 0.3271(3) 0.5216(3) 0.0342(11) Uani 1 1 d . . .
C22 C 0.3847(5) 0.3968(3) 0.5381(3) 0.0369(12) Uani 1 1 d . . .
C23 C 0.3443(6) 0.4012(4) 0.6268(4) 0.0475(13) Uani 1 1 d . . .
H23 H 0.2699 0.4458 0.6389 0.057 Uiso 1 1 calc R . .
C24 C 0.4106(6) 0.3418(4) 0.6979(3) 0.0486(13) Uani 1 1 d . . .
H24 H 0.3813 0.3482 0.7560 0.058 Uiso 1 1 calc R . .
C25 C 0.4623(5) 0.3746(4) 0.3593(3) 0.0384(12) Uani 1 1 d . . .
C26 C 0.3535(5) 0.4461(3) 0.3753(3) 0.0363(11) Uani 1 1 d . . .
C27 C 0.3135(5) 0.4607(3) 0.4620(3) 0.0355(11) Uani 1 1 d . . .
C28 C 0.4911(6) 0.3606(4) 0.2752(4) 0.0511(14) Uani 1 1 d . . .
H28 H 0.5606 0.3125 0.2653 0.061 Uiso 1 1 calc R . .
C29 C 0.4197(6) 0.4160(4) 0.2051(4) 0.0585(16) Uani 1 1 d . . .
H29 H 0.4416 0.4033 0.1499 0.070 Uiso 1 1 calc R . .
C30 C 0.3181(6) 0.4888(4) 0.2146(3) 0.0454(13) Uani 1 1 d . . .
C31 C 0.2807(6) 0.5043(4) 0.3015(3) 0.0426(12) Uani 1 1 d . . .
C32 C 0.1777(6) 0.5780(4) 0.3162(4) 0.0493(14) Uani 1 1 d . . .
H32 H 0.1329 0.6179 0.2684 0.059 Uiso 1 1 calc R . .
C33 C 0.1422(6) 0.5918(4) 0.3996(4) 0.0522(14) Uani 1 1 d . . .
H33 H 0.0731 0.6405 0.4085 0.063 Uiso 1 1 calc R . .
C34 C 0.2107(6) 0.5322(4) 0.4723(4) 0.0469(13) Uani 1 1 d . . .
H34 H 0.1847 0.5420 0.5289 0.056 Uiso 1 1 calc R . .
C35 C 0.2536(6) 0.5485(4) 0.1323(4) 0.0478(13) Uani 1 1 d . . .
C36 C 0.3465(6) 0.6069(4) 0.0525(3) 0.0458(13) Uani 1 1 d . . .
H36 H 0.4447 0.6119 0.0528 0.055 Uiso 1 1 calc R . .
C37 C 0.2966(6) 0.6595(4) -0.0296(4) 0.0530(14) Uani 1 1 d . . .
H37 H 0.3626 0.6969 -0.0831 0.064 Uiso 1 1 calc R . .
C38 C 0.1504(5) 0.6559(4) -0.0312(3) 0.0436(13) Uani 1 1 d . . .
C39 C 0.0517(5) 0.5974(3) 0.0499(3) 0.0403(12) Uani 1 1 d . . .
C40 C 0.1022(6) 0.5421(4) 0.1339(3) 0.0437(13) Uani 1 1 d . . .
C41 C -0.0029(6) 0.4820(4) 0.2113(3) 0.0435(13) Uani 1 1 d . . .
H41 H 0.0270 0.4440 0.2659 0.052 Uiso 1 1 calc R . .
C42 C -0.1465(6) 0.4784(4) 0.2076(4) 0.0572(15) Uani 1 1 d . . .
H42 H -0.2124 0.4389 0.2600 0.069 Uiso 1 1 calc R . .
C43 C -0.1959(6) 0.5324(4) 0.1275(4) 0.0563(15) Uani 1 1 d . . .
H43 H -0.2941 0.5292 0.1264 0.068 Uiso 1 1 calc R . .
C44 C -0.0983(6) 0.5918(4) 0.0484(3) 0.0441(13) Uani 1 1 d . . .
C45 C 0.0986(6) 0.7107(4) -0.1175(4) 0.0483(13) Uani 1 1 d . . .
C46 C -0.1495(6) 0.6479(4) -0.0376(4) 0.0528(15) Uani 1 1 d . . .
C47 C -0.1010(8) 0.7613(5) -0.2007(4) 0.0757(19) Uani 1 1 d . . .
H47A H -0.0195 0.7965 -0.2481 0.114 Uiso 1 1 calc R . .
H47B H -0.1772 0.8078 -0.1886 0.114 Uiso 1 1 calc R . .
H47C H -0.1392 0.7169 -0.2216 0.114 Uiso 1 1 calc R . .
C48 C 0.1632(9) 0.1185(6) 0.5186(6) 0.101(3) Uani 1 1 d . . .
H48 H 0.0868 0.0827 0.5728 0.121 Uiso 1 1 calc R . .
N1 N 0.6828(4) 0.1342(3) 0.7445(3) 0.0403(10) Uani 1 1 d . . .
N2 N -0.0505(5) 0.7039(3) -0.1145(3) 0.0531(12) Uani 1 1 d . . .
O1 O 0.5471(5) 0.2107(3) 0.8402(2) 0.0621(11) Uani 1 1 d . . .
O2 O 0.8434(4) 0.0740(3) 0.6457(2) 0.0593(11) Uani 1 1 d . . .
O3 O 0.1839(5) 0.7583(3) -0.1900(3) 0.0716(12) Uani 1 1 d . . .
O4 O -0.2800(5) 0.6443(3) -0.0415(3) 0.0747(13) Uani 1 1 d . . .
Cl1 Cl 0.1465(4) 0.0897(3) 0.4256(2) 0.1614(13) Uani 1 1 d . . .
Cl2 Cl 0.3333(4) 0.0775(3) 0.5448(3) 0.1932(16) Uani 1 1 d . . .
Cl3 Cl 0.1361(3) 0.2417(2) 0.4991(3) 0.1938(19) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C6 1.369(8) . ?
C1 C2 1.390(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.404(7) . ?
C3 C7 1.520(8) . ?
C4 C5 1.398(7) . ?
C4 N1 1.460(6) . ?
C5 C6 1.405(7) . ?
C5 C10 1.530(8) . ?
C6 H6 0.9300 . ?
C7 C9 1.516(10) . ?
C7 C8 1.529(9) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.512(9) . ?
C10 C11 1.533(8) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O2 1.204(6) . ?
C13 N1 1.378(6) . ?
C13 C14 1.485(7) . ?
C14 C18 1.373(7) . ?
C14 C15 1.398(7) . ?
C15 C21 1.415(6) . ?
C15 C16 1.424(7) . ?
C16 C24 1.357(7) . ?
C16 C17 1.485(7) . ?
C17 O1 1.199(6) . ?
C17 N1 1.409(6) . ?
C18 C19 1.393(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.364(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.427(7) . ?
C20 C25 1.476(7) . ?
C21 C22 1.415(7) . ?
C22 C23 1.387(7) . ?
C22 C27 1.481(6) . ?
C23 C24 1.382(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C28 1.381(7) . ?
C25 C26 1.417(7) . ?
C26 C27 1.421(7) . ?
C26 C31 1.443(7) . ?
C27 C34 1.361(7) . ?
C28 C29 1.384(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.366(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.430(7) . ?
C30 C35 1.502(7) . ?
C31 C32 1.404(7) . ?
C32 C33 1.366(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.412(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.375(7) . ?
C35 C40 1.423(7) . ?
C36 C37 1.410(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.381(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.412(7) . ?
C38 C45 1.477(7) . ?
C39 C44 1.421(7) . ?
C39 C40 1.442(7) . ?
C40 C41 1.423(7) . ?
C41 C42 1.367(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.385(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.396(7) . ?
C43 H43 0.9300 . ?
C44 C46 1.473(7) . ?
C45 O3 1.228(6) . ?
C45 N2 1.396(7) . ?
C46 O4 1.246(6) . ?
C46 N2 1.367(7) . ?
C47 N2 1.476(7) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 Cl3 1.700(8) . ?
C48 Cl1 1.723(9) . ?
C48 Cl2 1.731(9) . ?
C48 H48 0.9800 . ?

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
C6 C1 C2 120.7(5) . . ?
C6 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 121.5(5) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 116.4(5) . . ?
C2 C3 C7 120.3(5) . . ?
C4 C3 C7 123.3(4) . . ?
C5 C4 C3 123.7(4) . . ?
C5 C4 N1 117.0(4) . . ?
C3 C4 N1 119.2(4) . . ?
C4 C5 C6 116.9(5) . . ?
C4 C5 C10 123.6(4) . . ?
C6 C5 C10 119.5(5) . . ?
C1 C6 C5 120.8(5) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C9 C7 C3 114.0(5) . . ?
C9 C7 C8 108.0(6) . . ?
C3 C7 C8 110.3(5) . . ?
C9 C7 H7 108.1 . . ?
C3 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C5 111.2(5) . . ?
C12 C10 C11 109.6(6) . . ?
C5 C10 C11 113.8(5) . . ?
C12 C10 H10 107.3 . . ?
C5 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 N1 120.3(4) . . ?
O2 C13 C14 122.8(5) . . ?
N1 C13 C14 116.9(5) . . ?
C18 C14 C15 118.8(4) . . ?
C18 C14 C13 119.9(5) . . ?
C15 C14 C13 121.3(4) . . ?
C14 C15 C21 120.6(4) . . ?
C14 C15 C16 119.1(4) . . ?
C21 C15 C16 120.3(5) . . ?
C24 C16 C15 118.8(4) . . ?
C24 C16 C17 120.1(4) . . ?
C15 C16 C17 121.0(5) . . ?
O1 C17 N1 120.2(4) . . ?
O1 C17 C16 123.8(5) . . ?
N1 C17 C16 116.0(4) . . ?
C14 C18 C19 120.7(5) . . ?
C14 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 122.4(5) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 117.9(4) . . ?
C19 C20 C25 123.3(4) . . ?
C21 C20 C25 118.8(4) . . ?
C15 C21 C22 119.4(4) . . ?
C15 C21 C20 119.4(5) . . ?
C22 C21 C20 121.3(4) . . ?
C23 C22 C21 117.9(4) . . ?
C23 C22 C27 122.2(5) . . ?
C21 C22 C27 119.8(4) . . ?
C24 C23 C22 122.4(5) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C16 C24 C23 121.1(5) . . ?
C16 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C28 C25 C26 118.9(4) . . ?
C28 C25 C20 121.5(5) . . ?
C26 C25 C20 119.6(4) . . ?
C25 C26 C27 121.7(4) . . ?
C25 C26 C31 118.7(4) . . ?
C27 C26 C31 119.6(4) . . ?
C34 C27 C26 118.8(4) . . ?
C34 C27 C22 122.6(4) . . ?
C26 C27 C22 118.6(4) . . ?
C25 C28 C29 122.1(5) . . ?
C25 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C30 C29 C28 121.9(5) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C31 118.3(5) . . ?
C29 C30 C35 117.7(5) . . ?
C31 C30 C35 124.1(5) . . ?
C32 C31 C30 121.4(4) . . ?
C32 C31 C26 118.5(5) . . ?
C30 C31 C26 120.1(5) . . ?
C33 C32 C31 120.9(5) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.9(5) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C27 C34 C33 122.1(5) . . ?
C27 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C36 C35 C40 119.9(5) . . ?
C36 C35 C30 118.2(5) . . ?
C40 C35 C30 121.8(5) . . ?
C35 C36 C37 121.6(5) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 120.4(5) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 119.4(5) . . ?
C37 C38 C45 120.3(5) . . ?
C39 C38 C45 120.3(5) . . ?
C38 C39 C44 119.7(4) . . ?
C38 C39 C40 120.6(4) . . ?
C44 C39 C40 119.6(4) . . ?
C41 C40 C35 124.9(5) . . ?
C41 C40 C39 117.1(5) . . ?
C35 C40 C39 118.0(5) . . ?
C42 C41 C40 121.8(5) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C43 121.2(5) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C44 120.0(5) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 120.2(5) . . ?
C43 C44 C46 120.2(5) . . ?
C39 C44 C46 119.6(5) . . ?
O3 C45 N2 121.1(5) . . ?
O3 C45 C38 121.4(5) . . ?
N2 C45 C38 117.5(5) . . ?
O4 C46 N2 119.9(5) . . ?
O4 C46 C44 121.2(5) . . ?
N2 C46 C44 118.9(5) . . ?
N2 C47 H47A 109.5 . . ?
N2 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N2 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Cl3 C48 Cl1 112.1(5) . . ?
Cl3 C48 Cl2 111.2(5) . . ?
Cl1 C48 Cl2 110.0(5) . . ?
Cl3 C48 H48 107.8 . . ?
Cl1 C48 H48 107.8 . . ?
Cl2 C48 H48 107.8 . . ?
C13 N1 C17 124.7(4) . . ?
C13 N1 C4 116.8(4) . . ?
C17 N1 C4 118.4(4) . . ?
C46 N2 C45 124.0(4) . . ?
C46 N2 C47 119.3(5) . . ?
C45 N2 C47 116.7(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
C6 C1 C2 C3 0.4(9) . . . . ?
C1 C2 C3 C4 -2.0(8) . . . . ?
C1 C2 C3 C7 176.3(5) . . . . ?
C2 C3 C4 C5 1.6(8) . . . . ?
C7 C3 C4 C5 -176.7(5) . . . . ?
C2 C3 C4 N1 -175.1(5) . . . . ?
C7 C3 C4 N1 6.6(8) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
N1 C4 C5 C6 177.2(5) . . . . ?
C3 C4 C5 C10 -176.9(5) . . . . ?
N1 C4 C5 C10 -0.2(8) . . . . ?
C2 C1 C6 C5 1.8(9) . . . . ?
C4 C5 C6 C1 -2.2(8) . . . . ?
C10 C5 C6 C1 175.3(5) . . . . ?
C2 C3 C7 C9 46.4(8) . . . . ?
C4 C3 C7 C9 -135.4(7) . . . . ?
C2 C3 C7 C8 -75.2(7) . . . . ?
C4 C3 C7 C8 103.0(6) . . . . ?
C4 C5 C10 C12 91.6(7) . . . . ?
C6 C5 C10 C12 -85.7(7) . . . . ?
C4 C5 C10 C11 -144.0(6) . . . . ?
C6 C5 C10 C11 38.7(8) . . . . ?
O2 C13 C14 C18 3.5(8) . . . . ?
N1 C13 C14 C18 -174.6(5) . . . . ?
O2 C13 C14 C15 -177.4(5) . . . . ?
N1 C13 C14 C15 4.5(7) . . . . ?
C18 C14 C15 C21 1.8(7) . . . . ?
C13 C14 C15 C21 -177.3(4) . . . . ?
C18 C14 C15 C16 -178.2(4) . . . . ?
C13 C14 C15 C16 2.8(7) . . . . ?
C14 C15 C16 C24 178.8(4) . . . . ?
C21 C15 C16 C24 -1.1(7) . . . . ?
C14 C15 C16 C17 -3.5(7) . . . . ?
C21 C15 C16 C17 176.6(4) . . . . ?
C24 C16 C17 O1 -2.4(8) . . . . ?
C15 C16 C17 O1 180.0(5) . . . . ?
C24 C16 C17 N1 174.7(4) . . . . ?
C15 C16 C17 N1 -2.9(7) . . . . ?
C15 C14 C18 C19 -2.6(8) . . . . ?
C13 C14 C18 C19 176.5(5) . . . . ?
C14 C18 C19 C20 0.1(9) . . . . ?
C18 C19 C20 C21 3.1(8) . . . . ?
C18 C19 C20 C25 -176.1(5) . . . . ?
C14 C15 C21 C22 -178.8(4) . . . . ?
C16 C15 C21 C22 1.1(7) . . . . ?
C14 C15 C21 C20 1.5(7) . . . . ?
C16 C15 C21 C20 -178.6(4) . . . . ?
C19 C20 C21 C15 -3.9(7) . . . . ?
C25 C20 C21 C15 175.3(4) . . . . ?
C19 C20 C21 C22 176.4(4) . . . . ?
C25 C20 C21 C22 -4.4(7) . . . . ?
C15 C21 C22 C23 -1.2(7) . . . . ?
C20 C21 C22 C23 178.5(4) . . . . ?
C15 C21 C22 C27 180.0(4) . . . . ?
C20 C21 C22 C27 -0.3(7) . . . . ?
C21 C22 C23 C24 1.3(7) . . . . ?
C27 C22 C23 C24 -179.9(5) . . . . ?
C15 C16 C24 C23 1.1(8) . . . . ?
C17 C16 C24 C23 -176.6(5) . . . . ?
C22 C23 C24 C16 -1.3(8) . . . . ?
C19 C20 C25 C28 5.5(8) . . . . ?
C21 C20 C25 C28 -173.6(4) . . . . ?
C19 C20 C25 C26 -174.9(5) . . . . ?
C21 C20 C25 C26 5.9(7) . . . . ?
C28 C25 C26 C27 176.8(4) . . . . ?
C20 C25 C26 C27 -2.7(7) . . . . ?
C28 C25 C26 C31 -2.3(7) . . . . ?
C20 C25 C26 C31 178.1(4) . . . . ?
C25 C26 C27 C34 178.5(4) . . . . ?
C31 C26 C27 C34 -2.4(7) . . . . ?
C25 C26 C27 C22 -2.0(7) . . . . ?
C31 C26 C27 C22 177.1(4) . . . . ?
C23 C22 C27 C34 4.3(7) . . . . ?
C21 C22 C27 C34 -176.9(4) . . . . ?
C23 C22 C27 C26 -175.2(4) . . . . ?
C21 C22 C27 C26 3.6(6) . . . . ?
C26 C25 C28 C29 1.7(8) . . . . ?
C20 C25 C28 C29 -178.7(5) . . . . ?
C25 C28 C29 C30 1.0(9) . . . . ?
C28 C29 C30 C31 -2.8(8) . . . . ?
C28 C29 C30 C35 176.5(5) . . . . ?
C29 C30 C31 C32 179.7(5) . . . . ?
C35 C30 C31 C32 0.4(8) . . . . ?
C29 C30 C31 C26 2.1(7) . . . . ?
C35 C30 C31 C26 -177.2(5) . . . . ?
C25 C26 C31 C32 -177.3(4) . . . . ?
C27 C26 C31 C32 3.6(7) . . . . ?
C25 C26 C31 C30 0.4(7) . . . . ?
C27 C26 C31 C30 -178.7(4) . . . . ?
C30 C31 C32 C33 179.7(5) . . . . ?
C26 C31 C32 C33 -2.7(8) . . . . ?
C31 C32 C33 C34 0.6(8) . . . . ?
C26 C27 C34 C33 0.3(8) . . . . ?
C22 C27 C34 C33 -179.2(4) . . . . ?
C32 C33 C34 C27 0.6(8) . . . . ?
C29 C30 C35 C36 -64.3(7) . . . . ?
C31 C30 C35 C36 115.1(6) . . . . ?
C29 C30 C35 C40 112.7(6) . . . . ?
C31 C30 C35 C40 -68.0(7) . . . . ?
C40 C35 C36 C37 -1.6(8) . . . . ?
C30 C35 C36 C37 175.4(5) . . . . ?
C35 C36 C37 C38 1.9(9) . . . . ?
C36 C37 C38 C39 -1.1(8) . . . . ?
C36 C37 C38 C45 -179.8(5) . . . . ?
C37 C38 C39 C44 -178.8(5) . . . . ?
C45 C38 C39 C44 -0.2(7) . . . . ?
C37 C38 C39 C40 0.1(7) . . . . ?
C45 C38 C39 C40 178.8(5) . . . . ?
C36 C35 C40 C41 178.0(5) . . . . ?
C30 C35 C40 C41 1.1(8) . . . . ?
C36 C35 C40 C39 0.6(8) . . . . ?
C30 C35 C40 C39 -176.3(5) . . . . ?
C38 C39 C40 C41 -177.5(5) . . . . ?
C44 C39 C40 C41 1.5(7) . . . . ?
C38 C39 C40 C35 0.1(7) . . . . ?
C44 C39 C40 C35 179.1(4) . . . . ?
C35 C40 C41 C42 -179.2(5) . . . . ?
C39 C40 C41 C42 -1.7(7) . . . . ?
C40 C41 C42 C43 0.9(9) . . . . ?
C41 C42 C43 C44 0.2(9) . . . . ?
C42 C43 C44 C39 -0.4(8) . . . . ?
C42 C43 C44 C46 178.8(5) . . . . ?
C38 C39 C44 C43 178.5(5) . . . . ?
C40 C39 C44 C43 -0.5(7) . . . . ?
C38 C39 C44 C46 -0.7(7) . . . . ?
C40 C39 C44 C46 -179.6(5) . . . . ?
C37 C38 C45 O3 2.0(8) . . . . ?
C39 C38 C45 O3 -176.6(5) . . . . ?
C37 C38 C45 N2 180.0(5) . . . . ?
C39 C38 C45 N2 1.3(7) . . . . ?
C43 C44 C46 O4 0.6(8) . . . . ?
C39 C44 C46 O4 179.7(5) . . . . ?
C43 C44 C46 N2 -178.8(5) . . . . ?
C39 C44 C46 N2 0.4(7) . . . . ?
O2 C13 N1 C17 170.0(5) . . . . ?
C14 C13 N1 C17 -11.8(7) . . . . ?
O2 C13 N1 C4 -12.0(7) . . . . ?
C14 C13 N1 C4 166.1(4) . . . . ?
O1 C17 N1 C13 -171.7(5) . . . . ?
C16 C17 N1 C13 11.1(7) . . . . ?
O1 C17 N1 C4 10.4(7) . . . . ?
C16 C17 N1 C4 -166.9(4) . . . . ?
C5 C4 N1 C13 -95.7(5) . . . . ?
C3 C4 N1 C13 81.1(6) . . . . ?
C5 C4 N1 C17 82.4(6) . . . . ?
C3 C4 N1 C17 -100.8(6) . . . . ?
O4 C46 N2 C45 -178.5(5) . . . . ?
C44 C46 N2 C45 0.9(8) . . . . ?
O4 C46 N2 C47 1.3(8) . . . . ?
C44 C46 N2 C47 -179.3(5) . . . . ?
O3 C45 N2 C46 176.3(5) . . . . ?
C38 C45 N2 C46 -1.7(8) . . . . ?
O3 C45 N2 C47 -3.6(8) . . . . ?
C38 C45 N2 C47 178.5(5) . . . . ?

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
C48 H48 O2 0.98 2.27 3.140(9) 146.8 1_455

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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_NP-Bu
_database_code_depnum_ccdc_archive 'CCDC 1495389'
_audit_update_record             
;
2016-07-22 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H40 N2 O4'
_chemical_formula_sum            'C50 H40 N2 O4'
_chemical_formula_weight         732.84
_chemical_absolute_configuration rm

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                   9.1467(5)
_cell_length_b                   14.6826(9)
_cell_length_c                   15.2901(9)
_cell_angle_alpha                70.998(2)
_cell_angle_beta                 77.370(2)
_cell_angle_gamma                84.344(2)
_cell_volume                     1893.71(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5601
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.78

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      1.284
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9839
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27994
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6636
_reflns_number_gt                3586
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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)+(0.1276P)²+0.0330P] 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         6636
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.2208
_refine_ls_wR_factor_gt          0.1709
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
C1 C 0.1493(3) 0.6930(2) 0.06982(19) 0.0532(7) Uani 1 1 d . . .
C2 C 0.1874(3) 0.6862(2) -0.0198(2) 0.0713(9) Uani 1 1 d . . .
H2 H 0.2571 0.6391 -0.0321 0.086 Uiso 1 1 calc R . .
C3 C 0.1239(3) 0.7482(2) -0.0920(2) 0.0676(9) Uani 1 1 d . . .
H3 H 0.1510 0.7415 -0.1519 0.081 Uiso 1 1 calc R . .
C4 C -0.0142(3) 0.8786(2) -0.24345(19) 0.0546(7) Uani 1 1 d . . .
H4 H 0.0566 0.8323 -0.2564 0.066 Uiso 1 1 calc R . .
C5 C -0.0817(3) 0.9397(2) -0.3157(2) 0.0578(8) Uani 1 1 d . . .
H5 H -0.0540 0.9335 -0.3758 0.069 Uiso 1 1 calc R . .
C6 C -0.3311(3) 1.0903(2) -0.1884(2) 0.0605(8) Uani 1 1 d . . .
H6 H -0.3759 1.1319 -0.2361 0.073 Uiso 1 1 calc R . .
C7 C -0.3665(3) 1.0994(2) -0.1010(2) 0.0670(9) Uani 1 1 d . . .
H7 H -0.4360 1.1468 -0.0892 0.080 Uiso 1 1 calc R . .
C8 C -0.2997(3) 1.0382(2) -0.0279(2) 0.0615(8) Uani 1 1 d . . .
H8 H -0.3258 1.0458 0.0316 0.074 Uiso 1 1 calc R . .
C9 C -0.1597(3) 0.9073(2) 0.1248(2) 0.0612(8) Uani 1 1 d . . .
H9 H -0.2282 0.9544 0.1384 0.073 Uiso 1 1 calc R . .
C10 C -0.0936(3) 0.8441(2) 0.1967(2) 0.0617(8) Uani 1 1 d . . .
H10 H -0.1186 0.8499 0.2570 0.074 Uiso 1 1 calc R . .
C11 C 0.0073(3) 0.77380(19) 0.17947(18) 0.0494(7) Uani 1 1 d . . .
C12 C 0.0455(3) 0.76501(19) 0.08852(18) 0.0464(7) Uani 1 1 d . . .
C13 C -0.0204(3) 0.82974(19) 0.01404(17) 0.0448(6) Uani 1 1 d . . .
C14 C 0.0208(3) 0.8202(2) -0.07745(18) 0.0492(7) Uani 1 1 d . . .
C15 C -0.0501(3) 0.88531(19) -0.15387(18) 0.0458(7) Uani 1 1 d . . .
C16 C -0.1570(3) 0.95621(19) -0.13402(18) 0.0461(7) Uani 1 1 d . . .
C17 C -0.1965(3) 0.96729(19) -0.04227(19) 0.0493(7) Uani 1 1 d . . .
C18 C -0.1262(3) 0.90179(19) 0.03414(18) 0.0462(7) Uani 1 1 d . . .
C19 C -0.2269(3) 1.01851(19) -0.20832(19) 0.0497(7) Uani 1 1 d . . .
C20 C -0.1871(3) 1.0081(2) -0.30021(19) 0.0516(7) Uani 1 1 d . . .
C21 C 0.2149(3) 0.6233(2) 0.1458(2) 0.0569(8) Uani 1 1 d . . .
C22 C 0.0731(3) 0.7059(2) 0.2574(2) 0.0546(7) Uani 1 1 d . . .
C23 C 0.2148(3) 0.5546(2) 0.31342(19) 0.0553(8) Uani 1 1 d . . .
C24 C 0.1171(3) 0.4792(2) 0.3633(2) 0.0577(8) Uani 1 1 d . . .
C25 C 0.1664(4) 0.4052(2) 0.4352(2) 0.0702(9) Uani 1 1 d . . .
H25 H 0.1030 0.3550 0.4716 0.084 Uiso 1 1 calc R . .
C26 C 0.3050(4) 0.4049(3) 0.4533(2) 0.0763(10) Uani 1 1 d . . .
H26 H 0.3361 0.3536 0.5007 0.092 Uiso 1 1 calc R . .
C27 C 0.4000(4) 0.4786(3) 0.4029(2) 0.0698(9) Uani 1 1 d . . .
H27 H 0.4948 0.4765 0.4165 0.084 Uiso 1 1 calc R . .
C28 C 0.3571(3) 0.5571(2) 0.3315(2) 0.0609(8) Uani 1 1 d . . .
C29 C 0.4617(4) 0.6397(3) 0.2789(3) 0.0842(11) Uani 1 1 d . . .
H29 H 0.4124 0.6857 0.2308 0.101 Uiso 1 1 calc R . .
C30 C 0.4880(6) 0.6922(3) 0.3450(3) 0.1294(18) Uani 1 1 d . . .
H30A H 0.5537 0.7446 0.3102 0.194 Uiso 1 1 calc R . .
H30B H 0.5328 0.6482 0.3944 0.194 Uiso 1 1 calc R . .
H30C H 0.3940 0.7169 0.3720 0.194 Uiso 1 1 calc R . .
C31 C 0.6083(5) 0.6049(4) 0.2277(3) 0.147(2) Uani 1 1 d . . .
H31A H 0.6726 0.6585 0.1949 0.220 Uiso 1 1 calc R . .
H31B H 0.5873 0.5769 0.1833 0.220 Uiso 1 1 calc R . .
H31C H 0.6572 0.5575 0.2729 0.220 Uiso 1 1 calc R . .
C32 C -0.0330(3) 0.4744(2) 0.3393(2) 0.0734(9) Uani 1 1 d . . .
H32 H -0.0689 0.5408 0.3124 0.088 Uiso 1 1 calc R . .
C33 C -0.1515(4) 0.4251(3) 0.4249(3) 0.0976(12) Uani 1 1 d . . .
H33A H -0.2442 0.4247 0.4053 0.146 Uiso 1 1 calc R . .
H33B H -0.1662 0.4595 0.4700 0.146 Uiso 1 1 calc R . .
H33C H -0.1187 0.3600 0.4533 0.146 Uiso 1 1 calc R . .
C34 C -0.0159(4) 0.4246(3) 0.2641(3) 0.1031(14) Uani 1 1 d . . .
H34A H -0.1119 0.4225 0.2493 0.155 Uiso 1 1 calc R . .
H34B H 0.0234 0.3601 0.2875 0.155 Uiso 1 1 calc R . .
H34C H 0.0516 0.4598 0.2083 0.155 Uiso 1 1 calc R . .
C35 C -0.2523(3) 1.0694(2) -0.38257(19) 0.0521(7) Uani 1 1 d . . .
C36 C -0.1580(3) 1.1268(2) -0.4587(2) 0.0587(8) Uani 1 1 d . . .
H36 H -0.0587 1.1307 -0.4551 0.070 Uiso 1 1 calc R . .
C37 C -0.2074(3) 1.1797(2) -0.5416(2) 0.0611(8) Uani 1 1 d . . .
H37 H -0.1400 1.2168 -0.5927 0.073 Uiso 1 1 calc R . .
C38 C -0.3545(3) 1.17756(19) -0.54871(19) 0.0498(7) Uani 1 1 d . . .
C39 C -0.4551(3) 1.11957(18) -0.47176(18) 0.0451(7) Uani 1 1 d . . .
C40 C -0.4046(3) 1.06364(19) -0.38707(19) 0.0491(7) Uani 1 1 d . . .
C41 C -0.5097(3) 1.00379(19) -0.31493(18) 0.0501(7) Uani 1 1 d . . .
H41 H -0.4799 0.9662 -0.2595 0.060 Uiso 1 1 calc R . .
C42 C -0.6528(3) 0.9992(2) -0.3236(2) 0.0599(8) Uani 1 1 d . . .
H42 H -0.7188 0.9585 -0.2746 0.072 Uiso 1 1 calc R . .
C43 C -0.7018(3) 1.0549(2) -0.4056(2) 0.0617(8) Uani 1 1 d . . .
H43 H -0.8004 1.0519 -0.4108 0.074 Uiso 1 1 calc R . .
C44 C -0.6036(3) 1.11473(19) -0.47889(19) 0.0483(7) Uani 1 1 d . . .
C45 C -0.6579(3) 1.1728(2) -0.5646(2) 0.0547(7) Uani 1 1 d . . .
C46 C -0.4047(3) 1.2335(2) -0.6362(2) 0.0550(7) Uani 1 1 d . . .
C47 C -0.6093(4) 1.2946(2) -0.7231(2) 0.0699(9) Uani 1 1 d . . .
H47A H -0.5550 1.3540 -0.7469 0.084 Uiso 1 1 calc R . .
H47B H -0.7147 1.3107 -0.7054 0.084 Uiso 1 1 calc R . .
C48 C -0.5896(4) 1.2495(2) -0.8005(2) 0.0702(9) Uani 1 1 d . . .
H48A H -0.6457 1.1908 -0.7773 0.084 Uiso 1 1 calc R . .
H48B H -0.4846 1.2323 -0.8176 0.084 Uiso 1 1 calc R . .
C49 C -0.6416(5) 1.3158(3) -0.8872(3) 0.1079(14) Uani 1 1 d . . .
H49A H -0.7478 1.3306 -0.8708 0.129 Uiso 1 1 calc R . .
H49B H -0.5889 1.3757 -0.9087 0.129 Uiso 1 1 calc R . .
C50 C -0.6153(6) 1.2728(4) -0.9654(3) 0.1331(19) Uani 1 1 d . . .
H50A H -0.6494 1.3176 -1.0190 0.200 Uiso 1 1 calc R . .
H50B H -0.6695 1.2143 -0.9450 0.200 Uiso 1 1 calc R . .
H50C H -0.5102 1.2588 -0.9825 0.200 Uiso 1 1 calc R . .
N1 N 0.1664(2) 0.63151(16) 0.23628(15) 0.0528(6) Uani 1 1 d . . .
N2 N -0.5561(3) 1.23112(16) -0.63810(16) 0.0550(6) Uani 1 1 d . . .
O1 O 0.3060(2) 0.56071(17) 0.13251(14) 0.0774(7) Uani 1 1 d . . .
O2 O 0.0467(3) 0.71225(16) 0.33661(15) 0.0775(7) Uani 1 1 d . . .
O3 O -0.3192(3) 1.28118(17) -0.70574(15) 0.0780(7) Uani 1 1 d . . .
O4 O -0.7880(2) 1.17238(17) -0.57236(15) 0.0770(7) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.372(4) . ?
C1 C12 1.407(4) . ?
C1 C21 1.472(4) . ?
C2 C3 1.381(4) . ?
C2 H2 0.9300 . ?
C3 C14 1.386(4) . ?
C3 H3 0.9300 . ?
C4 C15 1.370(4) . ?
C4 C5 1.396(4) . ?
C4 H4 0.9300 . ?
C5 C20 1.364(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.351(4) . ?
C6 C19 1.413(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.402(4) . ?
C7 H7 0.9300 . ?
C8 C17 1.374(4) . ?
C8 H8 0.9300 . ?
C9 C18 1.380(4) . ?
C9 C10 1.397(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.367(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.403(4) . ?
C11 C22 1.483(4) . ?
C12 C13 1.430(3) . ?
C13 C14 1.416(4) . ?
C13 C18 1.425(4) . ?
C14 C15 1.477(3) . ?
C15 C16 1.417(4) . ?
C16 C17 1.428(4) . ?
C16 C19 1.436(3) . ?
C17 C18 1.476(3) . ?
C19 C20 1.427(4) . ?
C20 C35 1.495(4) . ?
C21 O1 1.215(3) . ?
C21 N1 1.399(4) . ?
C22 O2 1.214(3) . ?
C22 N1 1.397(4) . ?
C23 C28 1.395(4) . ?
C23 C24 1.398(4) . ?
C23 N1 1.458(3) . ?
C24 C25 1.391(4) . ?
C24 C32 1.510(4) . ?
C25 C26 1.354(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.398(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.513(5) . ?
C29 C30 1.524(5) . ?
C29 C31 1.529(6) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C34 1.525(5) . ?
C32 C33 1.527(5) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.369(4) . ?
C35 C40 1.422(4) . ?
C36 C37 1.399(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.409(4) . ?
C38 C46 1.468(4) . ?
C39 C44 1.397(3) . ?
C39 C40 1.435(4) . ?
C40 C41 1.409(4) . ?
C41 C42 1.354(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.395(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.381(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.471(4) . ?
C45 O4 1.223(3) . ?
C45 N2 1.391(4) . ?
C46 O3 1.221(3) . ?
C46 N2 1.395(4) . ?
C47 N2 1.481(3) . ?
C47 C48 1.505(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.507(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.491(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 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
C2 C1 C12 119.7(2) . . ?
C2 C1 C21 119.4(3) . . ?
C12 C1 C21 120.8(3) . . ?
C1 C2 C3 121.0(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C14 121.7(3) . . ?
C2 C3 H3 119.2 . . ?
C14 C3 H3 119.2 . . ?
C15 C4 C5 121.5(3) . . ?
C15 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C20 C5 C4 121.5(3) . . ?
C20 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 C19 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C19 C6 H6 119.5 . . ?
C6 C7 C8 120.7(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C17 C8 C7 121.5(3) . . ?
C17 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C18 C9 C10 121.8(3) . . ?
C18 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 C22 119.8(3) . . ?
C12 C11 C22 120.4(3) . . ?
C11 C12 C1 120.3(2) . . ?
C11 C12 C13 120.0(2) . . ?
C1 C12 C13 119.6(2) . . ?
C14 C13 C18 121.8(2) . . ?
C14 C13 C12 119.1(2) . . ?
C18 C13 C12 119.0(2) . . ?
C3 C14 C13 118.9(2) . . ?
C3 C14 C15 121.9(3) . . ?
C13 C14 C15 119.2(2) . . ?
C4 C15 C16 119.5(2) . . ?
C4 C15 C14 121.3(2) . . ?
C16 C15 C14 119.2(2) . . ?
C15 C16 C17 121.7(2) . . ?
C15 C16 C19 118.9(2) . . ?
C17 C16 C19 119.3(2) . . ?
C8 C17 C16 118.8(2) . . ?
C8 C17 C18 122.2(3) . . ?
C16 C17 C18 119.0(2) . . ?
C9 C18 C13 118.5(2) . . ?
C9 C18 C17 122.4(2) . . ?
C13 C18 C17 119.0(2) . . ?
C6 C19 C20 121.9(2) . . ?
C6 C19 C16 118.5(3) . . ?
C20 C19 C16 119.5(3) . . ?
C5 C20 C19 119.0(2) . . ?
C5 C20 C35 117.1(3) . . ?
C19 C20 C35 123.9(3) . . ?
O1 C21 N1 120.4(2) . . ?
O1 C21 C1 123.0(3) . . ?
N1 C21 C1 116.6(3) . . ?
O2 C22 N1 120.6(2) . . ?
O2 C22 C11 122.8(3) . . ?
N1 C22 C11 116.6(3) . . ?
C28 C23 C24 123.2(3) . . ?
C28 C23 N1 119.2(3) . . ?
C24 C23 N1 117.6(3) . . ?
C25 C24 C23 116.9(3) . . ?
C25 C24 C32 120.5(3) . . ?
C23 C24 C32 122.6(3) . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 121.1(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 121.2(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 116.4(3) . . ?
C23 C28 C29 123.2(3) . . ?
C27 C28 C29 120.4(3) . . ?
C28 C29 C30 110.8(3) . . ?
C28 C29 C31 111.0(4) . . ?
C30 C29 C31 112.2(4) . . ?
C28 C29 H29 107.5 . . ?
C30 C29 H29 107.5 . . ?
C31 C29 H29 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C32 C34 110.4(3) . . ?
C24 C32 C33 113.4(3) . . ?
C34 C32 C33 110.1(3) . . ?
C24 C32 H32 107.6 . . ?
C34 C32 H32 107.6 . . ?
C33 C32 H32 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 119.6(2) . . ?
C36 C35 C20 118.1(2) . . ?
C40 C35 C20 122.1(2) . . ?
C35 C36 C37 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 120.9(3) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 119.2(2) . . ?
C37 C38 C46 120.3(3) . . ?
C39 C38 C46 120.5(3) . . ?
C44 C39 C38 119.8(2) . . ?
C44 C39 C40 119.9(2) . . ?
C38 C39 C40 120.2(2) . . ?
C41 C40 C35 124.5(2) . . ?
C41 C40 C39 117.0(2) . . ?
C35 C40 C39 118.5(2) . . ?
C42 C41 C40 122.2(3) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C41 C42 C43 120.5(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C39 120.4(3) . . ?
C43 C44 C45 118.9(3) . . ?
C39 C44 C45 120.6(3) . . ?
O4 C45 N2 119.8(3) . . ?
O4 C45 C44 122.4(3) . . ?
N2 C45 C44 117.8(3) . . ?
O3 C46 N2 120.0(3) . . ?
O3 C46 C38 122.3(3) . . ?
N2 C46 C38 117.7(3) . . ?
N2 C47 C48 113.2(2) . . ?
N2 C47 H47A 108.9 . . ?
C48 C47 H47A 108.9 . . ?
N2 C47 H47B 108.9 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 C49 112.5(3) . . ?
C47 C48 H48A 109.1 . . ?
C49 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C49 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C50 C49 C48 112.4(4) . . ?
C50 C49 H49A 109.1 . . ?
C48 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C48 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C22 N1 C21 124.8(2) . . ?
C22 N1 C23 118.6(2) . . ?
C21 N1 C23 116.5(2) . . ?
C45 N2 C46 123.4(2) . . ?
C45 N2 C47 119.0(2) . . ?
C46 N2 C47 117.6(2) . . ?

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
C12 C1 C2 C3 -0.8(5) . . . . ?
C21 C1 C2 C3 177.6(3) . . . . ?
C1 C2 C3 C14 0.7(5) . . . . ?
C15 C4 C5 C20 -0.6(4) . . . . ?
C19 C6 C7 C8 0.5(5) . . . . ?
C6 C7 C8 C17 0.0(5) . . . . ?
C18 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C9 C10 C11 C22 -178.5(3) . . . . ?
C10 C11 C12 C1 179.9(3) . . . . ?
C22 C11 C12 C1 -1.5(4) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C22 C11 C12 C13 179.0(2) . . . . ?
C2 C1 C12 C11 -179.0(3) . . . . ?
C21 C1 C12 C11 2.6(4) . . . . ?
C2 C1 C12 C13 0.6(4) . . . . ?
C21 C1 C12 C13 -177.8(2) . . . . ?
C11 C12 C13 C14 179.4(2) . . . . ?
C1 C12 C13 C14 -0.2(4) . . . . ?
C11 C12 C13 C18 -0.9(4) . . . . ?
C1 C12 C13 C18 179.5(2) . . . . ?
C2 C3 C14 C13 -0.3(5) . . . . ?
C2 C3 C14 C15 -178.6(3) . . . . ?
C18 C13 C14 C3 -179.7(3) . . . . ?
C12 C13 C14 C3 0.1(4) . . . . ?
C18 C13 C14 C15 -1.4(4) . . . . ?
C12 C13 C14 C15 178.4(2) . . . . ?
C5 C4 C15 C16 -0.5(4) . . . . ?
C5 C4 C15 C14 179.6(3) . . . . ?
C3 C14 C15 C4 -1.5(4) . . . . ?
C13 C14 C15 C4 -179.7(2) . . . . ?
C3 C14 C15 C16 178.7(3) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C4 C15 C16 C17 -179.0(2) . . . . ?
C14 C15 C16 C17 0.9(4) . . . . ?
C4 C15 C16 C19 0.9(4) . . . . ?
C14 C15 C16 C19 -179.3(2) . . . . ?
C7 C8 C17 C16 0.1(4) . . . . ?
C7 C8 C17 C18 -179.5(3) . . . . ?
C15 C16 C17 C8 179.2(3) . . . . ?
C19 C16 C17 C8 -0.6(4) . . . . ?
C15 C16 C17 C18 -1.3(4) . . . . ?
C19 C16 C17 C18 178.9(2) . . . . ?
C10 C9 C18 C13 -0.4(4) . . . . ?
C10 C9 C18 C17 179.2(3) . . . . ?
C14 C13 C18 C9 -179.3(2) . . . . ?
C12 C13 C18 C9 0.9(4) . . . . ?
C14 C13 C18 C17 1.0(4) . . . . ?
C12 C13 C18 C17 -178.8(2) . . . . ?
C8 C17 C18 C9 0.2(4) . . . . ?
C16 C17 C18 C9 -179.3(2) . . . . ?
C8 C17 C18 C13 179.8(3) . . . . ?
C16 C17 C18 C13 0.3(4) . . . . ?
C7 C6 C19 C20 -179.6(3) . . . . ?
C7 C6 C19 C16 -1.1(4) . . . . ?
C15 C16 C19 C6 -178.7(2) . . . . ?
C17 C16 C19 C6 1.2(4) . . . . ?
C15 C16 C19 C20 -0.2(4) . . . . ?
C17 C16 C19 C20 179.7(2) . . . . ?
C4 C5 C20 C19 1.3(4) . . . . ?
C4 C5 C20 C35 -179.9(3) . . . . ?
C6 C19 C20 C5 177.6(3) . . . . ?
C16 C19 C20 C5 -0.9(4) . . . . ?
C6 C19 C20 C35 -1.2(4) . . . . ?
C16 C19 C20 C35 -179.6(2) . . . . ?
C2 C1 C21 O1 2.4(5) . . . . ?
C12 C1 C21 O1 -179.2(3) . . . . ?
C2 C1 C21 N1 -177.3(3) . . . . ?
C12 C1 C21 N1 1.2(4) . . . . ?
C10 C11 C22 O2 -3.5(4) . . . . ?
C12 C11 C22 O2 177.9(3) . . . . ?
C10 C11 C22 N1 175.2(3) . . . . ?
C12 C11 C22 N1 -3.4(4) . . . . ?
C28 C23 C24 C25 1.4(4) . . . . ?
N1 C23 C24 C25 178.6(3) . . . . ?
C28 C23 C24 C32 -176.3(3) . . . . ?
N1 C23 C24 C32 0.9(4) . . . . ?
C23 C24 C25 C26 -2.5(4) . . . . ?
C32 C24 C25 C26 175.2(3) . . . . ?
C24 C25 C26 C27 1.7(5) . . . . ?
C25 C26 C27 C28 0.3(5) . . . . ?
C24 C23 C28 C27 0.6(4) . . . . ?
N1 C23 C28 C27 -176.6(3) . . . . ?
C24 C23 C28 C29 -178.7(3) . . . . ?
N1 C23 C28 C29 4.2(4) . . . . ?
C26 C27 C28 C23 -1.4(5) . . . . ?
C26 C27 C28 C29 177.8(3) . . . . ?
C23 C28 C29 C30 114.5(4) . . . . ?
C27 C28 C29 C30 -64.7(4) . . . . ?
C23 C28 C29 C31 -120.1(4) . . . . ?
C27 C28 C29 C31 60.7(4) . . . . ?
C25 C24 C32 C34 -90.2(4) . . . . ?
C23 C24 C32 C34 87.4(4) . . . . ?
C25 C24 C32 C33 33.9(4) . . . . ?
C23 C24 C32 C33 -148.5(3) . . . . ?
C5 C20 C35 C36 -62.3(4) . . . . ?
C19 C20 C35 C36 116.5(3) . . . . ?
C5 C20 C35 C40 112.4(3) . . . . ?
C19 C20 C35 C40 -68.8(4) . . . . ?
C40 C35 C36 C37 -0.6(5) . . . . ?
C20 C35 C36 C37 174.2(3) . . . . ?
C35 C36 C37 C38 1.6(5) . . . . ?
C36 C37 C38 C39 -1.4(4) . . . . ?
C36 C37 C38 C46 180.0(3) . . . . ?
C37 C38 C39 C44 -178.3(2) . . . . ?
C46 C38 C39 C44 0.4(4) . . . . ?
C37 C38 C39 C40 0.1(4) . . . . ?
C46 C38 C39 C40 178.8(2) . . . . ?
C36 C35 C40 C41 177.0(3) . . . . ?
C20 C35 C40 C41 2.4(4) . . . . ?
C36 C35 C40 C39 -0.7(4) . . . . ?
C20 C35 C40 C39 -175.2(3) . . . . ?
C44 C39 C40 C41 1.5(4) . . . . ?
C38 C39 C40 C41 -177.0(2) . . . . ?
C44 C39 C40 C35 179.3(2) . . . . ?
C38 C39 C40 C35 0.9(4) . . . . ?
C35 C40 C41 C42 -178.3(3) . . . . ?
C39 C40 C41 C42 -0.6(4) . . . . ?
C40 C41 C42 C43 -0.4(4) . . . . ?
C41 C42 C43 C44 0.6(5) . . . . ?
C42 C43 C44 C39 0.2(4) . . . . ?
C42 C43 C44 C45 180.0(3) . . . . ?
C38 C39 C44 C43 177.2(3) . . . . ?
C40 C39 C44 C43 -1.3(4) . . . . ?
C38 C39 C44 C45 -2.6(4) . . . . ?
C40 C39 C44 C45 179.0(2) . . . . ?
C43 C44 C45 O4 2.2(4) . . . . ?
C39 C44 C45 O4 -178.0(3) . . . . ?
C43 C44 C45 N2 -178.9(2) . . . . ?
C39 C44 C45 N2 0.9(4) . . . . ?
C37 C38 C46 O3 2.0(4) . . . . ?
C39 C38 C46 O3 -176.7(3) . . . . ?
C37 C38 C46 N2 -177.9(3) . . . . ?
C39 C38 C46 N2 3.5(4) . . . . ?
N2 C47 C48 C49 -178.9(3) . . . . ?
C47 C48 C49 C50 177.3(3) . . . . ?
O2 C22 N1 C21 -173.6(3) . . . . ?
C11 C22 N1 C21 7.6(4) . . . . ?
O2 C22 N1 C23 8.2(4) . . . . ?
C11 C22 N1 C23 -170.5(2) . . . . ?
O1 C21 N1 C22 173.8(3) . . . . ?
C1 C21 N1 C22 -6.6(4) . . . . ?
O1 C21 N1 C23 -8.0(4) . . . . ?
C1 C21 N1 C23 171.6(2) . . . . ?
C28 C23 N1 C22 -99.5(3) . . . . ?
C24 C23 N1 C22 83.2(3) . . . . ?
C28 C23 N1 C21 82.2(3) . . . . ?
C24 C23 N1 C21 -95.1(3) . . . . ?
O4 C45 N2 C46 -177.8(3) . . . . ?
C44 C45 N2 C46 3.2(4) . . . . ?
O4 C45 N2 C47 2.4(4) . . . . ?
C44 C45 N2 C47 -176.6(2) . . . . ?
O3 C46 N2 C45 174.8(3) . . . . ?
C38 C46 N2 C45 -5.3(4) . . . . ?
O3 C46 N2 C47 -5.4(4) . . . . ?
C38 C46 N2 C47 174.5(2) . . . . ?
C48 C47 N2 C45 -93.9(3) . . . . ?
C48 C47 N2 C46 86.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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_NP-Hd
_database_code_depnum_ccdc_archive 'CCDC 1495391'
_audit_update_record             
;
2016-07-22 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H64 N2 O4'
_chemical_formula_sum            'C62 H64 N2 O4'
_chemical_formula_weight         901.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   9.1506(8)
_cell_length_b                   13.8911(11)
_cell_length_c                   19.6605(16)
_cell_angle_alpha                84.331(4)
_cell_angle_beta                 87.822(4)
_cell_angle_gamma                78.265(4)
_cell_volume                     2434.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    7629
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.53

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      1.228
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9850
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28490
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         24.71
_reflns_number_total             7958
_reflns_number_gt                4347
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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)+(0.1211P)²+26.1255P] 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         7958
_refine_ls_number_parameters     601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2223
_refine_ls_R_factor_gt           0.1446
_refine_ls_wR_factor_ref         0.4231
_refine_ls_wR_factor_gt          0.3531
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.004
_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
C1 C 0.9306(8) 0.5533(5) 0.8445(4) 0.0281(18) Uani 1 1 d . . .
C2 C 0.8677(8) 0.4803(5) 0.8888(4) 0.0256(17) Uani 1 1 d . . .
C3 C 0.7184(7) 0.4756(5) 0.8832(4) 0.0278(18) Uani 1 1 d . . .
H3 H 0.6588 0.5187 0.8499 0.033 Uiso 1 1 calc R . .
C4 C 0.6543(7) 0.4077(5) 0.9264(4) 0.0276(13) Uani 1 1 d . . .
H4 H 0.5528 0.4045 0.9209 0.033 Uiso 1 1 calc R . .
C5 C 0.7355(7) 0.3463(5) 0.9761(4) 0.0276(13) Uani 1 1 d . . .
C6 C 0.8919(8) 0.3476(5) 0.9822(4) 0.0268(13) Uani 1 1 d . . .
C7 C 0.9830(8) 0.2862(5) 1.0339(4) 0.0268(13) Uani 1 1 d . . .
H7 H 0.9413 0.2426 1.0655 0.032 Uiso 1 1 calc R . .
C8 C 1.1310(8) 0.2910(5) 1.0374(4) 0.0300(18) Uani 1 1 d . . .
H8 H 1.1907 0.2501 1.0717 0.036 Uiso 1 1 calc R . .
C9 C 1.1962(8) 0.3545(5) 0.9916(5) 0.033(2) Uani 1 1 d . . .
H9 H 1.2992 0.3559 0.9945 0.039 Uiso 1 1 calc R . .
C10 C 1.1089(8) 0.4154(5) 0.9418(4) 0.0244(17) Uani 1 1 d . . .
C11 C 1.1789(8) 0.4790(5) 0.8924(4) 0.0316(19) Uani 1 1 d . . .
C12 C 0.9560(7) 0.4145(5) 0.9380(4) 0.0220(16) Uani 1 1 d . . .
C13 C 0.6613(7) 0.2778(5) 1.0225(4) 0.0229(17) Uani 1 1 d . . .
C14 C 0.5622(8) 0.3174(5) 1.0712(4) 0.0284(18) Uani 1 1 d . . .
H14 H 0.5437 0.3864 1.0754 0.034 Uiso 1 1 calc R . .
C15 C 0.4880(8) 0.2561(5) 1.1148(4) 0.0292(18) Uani 1 1 d . . .
H15 H 0.4203 0.2847 1.1486 0.035 Uiso 1 1 calc R . .
C16 C 0.5102(7) 0.1552(4) 1.1104(4) 0.0178(15) Uani 1 1 d . . .
C17 C 0.6136(7) 0.1121(5) 1.0611(4) 0.0194(16) Uani 1 1 d . . .
C18 C 0.6425(7) 0.0088(5) 1.0554(4) 0.0207(16) Uani 1 1 d . . .
C19 C 0.7425(8) -0.0291(5) 1.0059(4) 0.0287(18) Uani 1 1 d . . .
H19 H 0.7632 -0.0983 1.0023 0.034 Uiso 1 1 calc R . .
C20 C 0.8143(8) 0.0312(5) 0.9609(4) 0.0322(19) Uani 1 1 d . . .
H20 H 0.8819 0.0028 0.9271 0.039 Uiso 1 1 calc R . .
C21 C 0.7882(8) 0.1312(5) 0.9652(4) 0.0321(19) Uani 1 1 d . . .
H21 H 0.8376 0.1714 0.9342 0.039 Uiso 1 1 calc R . .
C22 C 0.6879(7) 0.1751(5) 1.0154(4) 0.0196(16) Uani 1 1 d . . .
C23 C 0.4333(8) 0.0916(5) 1.1580(4) 0.0230(17) Uani 1 1 d . . .
C24 C 0.3298(9) 0.1311(6) 1.2063(4) 0.0323(19) Uani 1 1 d . . .
H24 H 0.3056 0.2006 1.2081 0.039 Uiso 1 1 calc R . .
C25 C 0.2603(9) 0.0706(6) 1.2525(5) 0.037(2) Uani 1 1 d . . .
H25 H 0.1910 0.0993 1.2857 0.044 Uiso 1 1 calc R . .
C26 C 0.2918(9) -0.0310(6) 1.2501(4) 0.0333(19) Uani 1 1 d . . .
C27 C 0.3928(8) -0.0741(5) 1.1995(4) 0.0278(18) Uani 1 1 d . . .
C28 C 0.4245(8) -0.1771(5) 1.1957(4) 0.0280(18) Uani 1 1 d . . .
C29 C 0.5214(9) -0.2169(6) 1.1462(4) 0.0320(19) Uani 1 1 d . . .
H29 H 0.5405 -0.2861 1.1425 0.038 Uiso 1 1 calc R . .
C30 C 0.5924(8) -0.1554(5) 1.1012(4) 0.0283(18) Uani 1 1 d . . .
H30 H 0.6607 -0.1846 1.0679 0.034 Uiso 1 1 calc R . .
C31 C 0.5671(7) -0.0540(5) 1.1032(4) 0.0220(16) Uani 1 1 d . . .
C32 C 0.4646(7) -0.0119(5) 1.1532(4) 0.0202(16) Uani 1 1 d . . .
C33 C 0.2180(10) -0.0934(7) 1.3000(5) 0.041(2) Uani 1 1 d . . .
C34 C 0.3501(10) -0.2418(6) 1.2436(4) 0.038(2) Uani 1 1 d . . .
C35 C 0.1783(11) -0.2566(7) 1.3412(5) 0.048(2) Uani 1 1 d . . .
C36 C 0.0352(12) -0.2723(8) 1.3270(6) 0.063(3) Uani 1 1 d . . .
C37 C -0.0482(11) -0.2228(8) 1.2644(6) 0.058(3) Uani 1 1 d . . .
H37 H -0.0135 -0.1596 1.2516 0.070 Uiso 1 1 calc R . .
C38 C -0.0113(11) -0.2858(8) 1.2040(6) 0.066(3) Uani 1 1 d . . .
H38A H -0.0660 -0.2516 1.1638 0.100 Uiso 1 1 calc R . .
H38B H -0.0403 -0.3496 1.2156 0.100 Uiso 1 1 calc R . .
H38C H 0.0962 -0.2964 1.1940 0.100 Uiso 1 1 calc R . .
C39 C -0.2192(13) -0.1965(11) 1.2759(7) 0.088(4) Uani 1 1 d . . .
H39A H -0.2667 -0.1645 1.2333 0.131 Uiso 1 1 calc R . .
H39B H -0.2427 -0.1514 1.3118 0.131 Uiso 1 1 calc R . .
H39C H -0.2568 -0.2569 1.2897 0.131 Uiso 1 1 calc R . .
C40 C -0.0238(16) -0.3343(9) 1.3740(8) 0.076(4) Uani 1 1 d . . .
H40 H -0.1177 -0.3490 1.3649 0.092 Uiso 1 1 calc R . .
C41 C 0.0436(16) -0.3750(9) 1.4317(8) 0.080(4) Uani 1 1 d . . .
H41 H -0.0032 -0.4169 1.4626 0.096 Uiso 1 1 calc R . .
C42 C 0.1837(16) -0.3564(8) 1.4472(6) 0.077(4) Uani 1 1 d . . .
H42 H 0.2300 -0.3845 1.4889 0.092 Uiso 1 1 calc R . .
C43 C 0.2561(13) -0.2955(7) 1.4004(6) 0.057(3) Uani 1 1 d . . .
C44 C 0.4011(14) -0.2707(8) 1.4188(6) 0.068(3) Uani 1 1 d . . .
H44 H 0.4330 -0.2282 1.3793 0.081 Uiso 1 1 calc R . .
C45 C 0.3819(15) -0.2115(9) 1.4808(6) 0.081(4) Uani 1 1 d . . .
H45A H 0.4781 -0.1964 1.4915 0.122 Uiso 1 1 calc R . .
H45B H 0.3462 -0.2502 1.5200 0.122 Uiso 1 1 calc R . .
H45C H 0.3092 -0.1498 1.4708 0.122 Uiso 1 1 calc R . .
C46 C 0.5245(15) -0.3612(11) 1.4306(7) 0.089(4) Uani 1 1 d . . .
H46A H 0.6161 -0.3410 1.4426 0.134 Uiso 1 1 calc R . .
H46B H 0.5422 -0.3953 1.3889 0.134 Uiso 1 1 calc R . .
H46C H 0.4950 -0.4057 1.4681 0.134 Uiso 1 1 calc R . .
C47 C 1.1581(10) 0.6026(7) 0.7932(5) 0.046(2) Uani 1 1 d . . .
H47A H 1.2510 0.6160 0.8111 0.056 Uiso 1 1 calc R . .
H47B H 1.0903 0.6666 0.7808 0.056 Uiso 1 1 calc R . .
C48 C 1.1946(12) 0.5441(8) 0.7293(6) 0.062(3) Uani 1 1 d . . .
H48A H 1.2468 0.4759 0.7440 0.075 Uiso 1 1 calc R . .
H48B H 1.1001 0.5400 0.7080 0.075 Uiso 1 1 calc R . .
C49 C 1.2909(11) 0.5902(9) 0.6766(6) 0.062(3) Uani 1 1 d . . .
H49A H 1.2495 0.6619 0.6691 0.074 Uiso 1 1 calc R . .
H49B H 1.2864 0.5616 0.6328 0.074 Uiso 1 1 calc R . .
C50 C 1.4529(12) 0.5750(9) 0.6970(6) 0.066(3) Uani 1 1 d . . .
H50A H 1.4570 0.6071 0.7394 0.079 Uiso 1 1 calc R . .
H50B H 1.4915 0.5033 0.7076 0.079 Uiso 1 1 calc R . .
C51 C 1.5546(11) 0.6141(9) 0.6443(6) 0.064(3) Uani 1 1 d . . .
H51A H 1.5319 0.6871 0.6421 0.077 Uiso 1 1 calc R . .
H51B H 1.5325 0.5952 0.5991 0.077 Uiso 1 1 calc R . .
C52 C 1.7204(12) 0.5779(10) 0.6574(6) 0.071(3) Uani 1 1 d . . .
H52A H 1.7395 0.5858 0.7055 0.085 Uiso 1 1 calc R . .
H52B H 1.7470 0.5065 0.6512 0.085 Uiso 1 1 calc R . .
C53 C 1.8216(11) 0.6308(8) 0.6116(6) 0.057(3) Uani 1 1 d . . .
H53A H 1.9217 0.5876 0.6098 0.068 Uiso 1 1 calc R . .
H53B H 1.7819 0.6418 0.5647 0.068 Uiso 1 1 calc R . .
C54 C 1.8374(14) 0.7282(9) 0.6340(7) 0.077(4) Uani 1 1 d . . .
H54A H 1.7377 0.7631 0.6487 0.092 Uiso 1 1 calc R . .
H54B H 1.9018 0.7150 0.6746 0.092 Uiso 1 1 calc R . .
C55 C 1.8998(15) 0.7957(10) 0.5831(7) 0.081(4) Uani 1 1 d . . .
H55A H 1.9870 0.7578 0.5594 0.097 Uiso 1 1 calc R . .
H55B H 1.9345 0.8463 0.6069 0.097 Uiso 1 1 calc R . .
C56 C 1.7864(19) 0.8449(11) 0.5322(8) 0.103(5) Uani 1 1 d . . .
H56A H 1.7593 0.7934 0.5065 0.124 Uiso 1 1 calc R . .
H56B H 1.6956 0.8754 0.5572 0.124 Uiso 1 1 calc R . .
C57 C 1.8275(19) 0.9190(12) 0.4838(8) 0.110(6) Uani 1 1 d . . .
H57A H 1.9177 0.8886 0.4583 0.132 Uiso 1 1 calc R . .
H57B H 1.8550 0.9705 0.5093 0.132 Uiso 1 1 calc R . .
C58 C 1.7090(18) 0.9692(9) 0.4320(7) 0.087(4) Uani 1 1 d . . .
H58A H 1.6716 0.9176 0.4106 0.104 Uiso 1 1 calc R . .
H58B H 1.6240 1.0077 0.4568 0.104 Uiso 1 1 calc R . .
C59 C 1.7616(17) 1.0356(10) 0.3777(7) 0.091(4) Uani 1 1 d . . .
H59A H 1.7947 1.0883 0.3998 0.109 Uiso 1 1 calc R . .
H59B H 1.8508 0.9973 0.3556 0.109 Uiso 1 1 calc R . .
C60 C 1.6602(15) 1.0822(8) 0.3247(8) 0.085(4) Uani 1 1 d . . .
H60B H 1.5745 1.1260 0.3453 0.102 Uiso 1 1 calc R . .
H60A H 1.6212 1.0308 0.3037 0.102 Uiso 1 1 calc R . .
C61 C 1.734(3) 1.1440(13) 0.2677(8) 0.133(8) Uani 1 1 d . . .
H61A H 1.6532 1.1902 0.2423 0.159 Uiso 1 1 calc R . .
H61B H 1.7918 1.1844 0.2903 0.159 Uiso 1 1 calc R . .
C62 C 1.834(2) 1.0889(13) 0.2173(10) 0.121(6) Uani 1 1 d . . .
H62A H 1.8721 1.1357 0.1840 0.182 Uiso 1 1 calc R . .
H62B H 1.7788 1.0495 0.1935 0.182 Uiso 1 1 calc R . .
H62C H 1.9184 1.0452 0.2411 0.182 Uiso 1 1 calc R . .
N1 N 1.0867(7) 0.5439(5) 0.8457(4) 0.0319(16) Uani 1 1 d . . .
N2 N 0.2503(8) -0.1948(5) 1.2917(4) 0.0378(17) Uani 1 1 d . . .
O1 O 0.8565(6) 0.6195(4) 0.8072(3) 0.0387(14) Uani 1 1 d . . .
O2 O 1.3134(6) 0.4759(5) 0.8896(4) 0.0496(17) Uani 1 1 d . . .
O3 O 0.3767(7) -0.3307(4) 1.2427(3) 0.0506(17) Uani 1 1 d . . .
O4 O 0.1369(7) -0.0609(5) 1.3462(3) 0.0529(18) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O1 1.222(9) . ?
C1 N1 1.409(9) . ?
C1 C2 1.463(10) . ?
C2 C3 1.390(10) . ?
C2 C12 1.417(10) . ?
C3 C4 1.408(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.445(10) . ?
C5 C13 1.498(10) . ?
C6 C12 1.410(10) . ?
C6 C7 1.435(10) . ?
C7 C8 1.374(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(11) . ?
C9 H9 0.9500 . ?
C10 C12 1.406(10) . ?
C10 C11 1.466(11) . ?
C11 O2 1.222(9) . ?
C11 N1 1.398(10) . ?
C13 C14 1.371(10) . ?
C13 C22 1.418(9) . ?
C14 C15 1.403(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.416(10) . ?
C16 C23 1.480(10) . ?
C17 C18 1.421(9) . ?
C17 C22 1.441(9) . ?
C18 C19 1.378(10) . ?
C18 C31 1.467(10) . ?
C19 C20 1.396(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.419(10) . ?
C21 H21 0.9500 . ?
C23 C24 1.387(10) . ?
C23 C32 1.419(9) . ?
C24 C25 1.399(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.424(11) . ?
C26 C33 1.480(11) . ?
C27 C28 1.409(10) . ?
C27 C32 1.428(10) . ?
C28 C29 1.370(11) . ?
C28 C34 1.482(11) . ?
C29 C30 1.404(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.417(10) . ?
C33 O4 1.214(11) . ?
C33 N2 1.404(11) . ?
C34 O3 1.210(10) . ?
C34 N2 1.402(11) . ?
C35 C43 1.392(15) . ?
C35 C36 1.413(14) . ?
C35 N2 1.461(11) . ?
C36 C40 1.372(16) . ?
C36 C37 1.504(16) . ?
C37 C38 1.530(14) . ?
C37 C39 1.546(15) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.330(18) . ?
C40 H40 0.9500 . ?
C41 C42 1.409(19) . ?
C41 H41 0.9500 . ?
C42 C43 1.424(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.502(15) . ?
C44 C46 1.514(17) . ?
C44 C45 1.523(16) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 N1 1.468(10) . ?
C47 C48 1.552(14) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.513(14) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.518(14) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.502(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.521(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.513(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.499(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.481(17) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.485(18) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.430(18) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.53(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.474(17) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.435(17) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.56(2) . ?
C60 H60B 0.9900 . ?
C60 H60A 0.9900 . ?
C61 C62 1.49(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

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
O1 C1 N1 119.5(7) . . ?
O1 C1 C2 124.1(7) . . ?
N1 C1 C2 116.4(7) . . ?
C3 C2 C12 119.1(7) . . ?
C3 C2 C1 119.8(7) . . ?
C12 C2 C1 121.2(7) . . ?
C2 C3 C4 120.8(7) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121.2(7) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.4(7) . . ?
C4 C5 C13 119.4(6) . . ?
C6 C5 C13 121.2(7) . . ?
C12 C6 C7 118.6(7) . . ?
C12 C6 C5 119.1(7) . . ?
C7 C6 C5 122.3(7) . . ?
C8 C7 C6 119.6(7) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 121.7(8) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 119.3(7) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C12 120.5(7) . . ?
C9 C10 C11 119.1(7) . . ?
C12 C10 C11 120.4(7) . . ?
O2 C11 N1 119.3(7) . . ?
O2 C11 C10 122.8(7) . . ?
N1 C11 C10 117.8(6) . . ?
C10 C12 C6 120.1(7) . . ?
C10 C12 C2 119.5(7) . . ?
C6 C12 C2 120.4(6) . . ?
C14 C13 C22 120.2(6) . . ?
C14 C13 C5 118.2(6) . . ?
C22 C13 C5 121.6(6) . . ?
C13 C14 C15 120.0(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 122.2(7) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 119.0(6) . . ?
C15 C16 C23 121.3(6) . . ?
C17 C16 C23 119.7(6) . . ?
C16 C17 C18 121.2(6) . . ?
C16 C17 C22 119.0(6) . . ?
C18 C17 C22 119.8(6) . . ?
C19 C18 C17 118.8(6) . . ?
C19 C18 C31 122.3(6) . . ?
C17 C18 C31 118.8(6) . . ?
C18 C19 C20 121.9(6) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 120.6(7) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.5(7) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C13 C22 C21 122.1(6) . . ?
C13 C22 C17 119.6(6) . . ?
C21 C22 C17 118.3(6) . . ?
C24 C23 C32 119.4(7) . . ?
C24 C23 C16 121.4(6) . . ?
C32 C23 C16 119.1(6) . . ?
C23 C24 C25 121.4(7) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 120.4(7) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.0(7) . . ?
C25 C26 C33 119.3(7) . . ?
C27 C26 C33 120.7(7) . . ?
C28 C27 C26 120.8(7) . . ?
C28 C27 C32 120.1(7) . . ?
C26 C27 C32 119.1(6) . . ?
C29 C28 C27 119.8(7) . . ?
C29 C28 C34 120.0(7) . . ?
C27 C28 C34 120.2(7) . . ?
C28 C29 C30 119.8(7) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 122.9(7) . . ?
C31 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C30 C31 C32 117.7(7) . . ?
C30 C31 C18 121.8(7) . . ?
C32 C31 C18 120.5(6) . . ?
C31 C32 C23 120.7(6) . . ?
C31 C32 C27 119.7(6) . . ?
C23 C32 C27 119.6(6) . . ?
O4 C33 N2 121.2(8) . . ?
O4 C33 C26 123.3(8) . . ?
N2 C33 C26 115.5(8) . . ?
O3 C34 N2 121.7(8) . . ?
O3 C34 C28 122.0(8) . . ?
N2 C34 C28 116.3(7) . . ?
C43 C35 C36 124.1(9) . . ?
C43 C35 N2 117.0(8) . . ?
C36 C35 N2 118.9(9) . . ?
C40 C36 C35 116.1(12) . . ?
C40 C36 C37 122.0(11) . . ?
C35 C36 C37 121.9(9) . . ?
C36 C37 C38 111.1(9) . . ?
C36 C37 C39 113.6(10) . . ?
C38 C37 C39 109.8(9) . . ?
C36 C37 H37 107.3 . . ?
C38 C37 H37 107.3 . . ?
C39 C37 H37 107.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C36 123.5(13) . . ?
C41 C40 H40 118.3 . . ?
C36 C40 H40 118.3 . . ?
C40 C41 C42 120.4(11) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C43 120.2(13) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C35 C43 C42 115.6(11) . . ?
C35 C43 C44 124.1(9) . . ?
C42 C43 C44 120.2(11) . . ?
C43 C44 C46 112.8(10) . . ?
C43 C44 C45 111.3(10) . . ?
C46 C44 C45 110.2(10) . . ?
C43 C44 H44 107.5 . . ?
C46 C44 H44 107.5 . . ?
C45 C44 H44 107.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N1 C47 C48 108.9(8) . . ?
N1 C47 H47A 109.9 . . ?
C48 C47 H47A 109.9 . . ?
N1 C47 H47B 109.9 . . ?
C48 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
C49 C48 C47 113.1(9) . . ?
C49 C48 H48A 109.0 . . ?
C47 C48 H48A 109.0 . . ?
C49 C48 H48B 109.0 . . ?
C47 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 C50 113.4(9) . . ?
C48 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
C48 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C51 C50 C49 115.3(9) . . ?
C51 C50 H50A 108.5 . . ?
C49 C50 H50A 108.5 . . ?
C51 C50 H50B 108.5 . . ?
C49 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
C50 C51 C52 114.9(10) . . ?
C50 C51 H51A 108.6 . . ?
C52 C51 H51A 108.6 . . ?
C50 C51 H51B 108.6 . . ?
C52 C51 H51B 108.6 . . ?
H51A C51 H51B 107.5 . . ?
C53 C52 C51 114.5(10) . . ?
C53 C52 H52A 108.6 . . ?
C51 C52 H52A 108.6 . . ?
C53 C52 H52B 108.6 . . ?
C51 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C54 C53 C52 114.2(10) . . ?
C54 C53 H53A 108.7 . . ?
C52 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C55 C54 C53 117.0(11) . . ?
C55 C54 H54A 108.1 . . ?
C53 C54 H54A 108.1 . . ?
C55 C54 H54B 108.1 . . ?
C53 C54 H54B 108.1 . . ?
H54A C54 H54B 107.3 . . ?
C54 C55 C56 111.0(12) . . ?
C54 C55 H55A 109.4 . . ?
C56 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
C56 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C57 C56 C55 116.8(14) . . ?
C57 C56 H56A 108.1 . . ?
C55 C56 H56A 108.1 . . ?
C57 C56 H56B 108.1 . . ?
C55 C56 H56B 108.1 . . ?
H56A C56 H56B 107.3 . . ?
C56 C57 C58 116.1(13) . . ?
C56 C57 H57A 108.3 . . ?
C58 C57 H57A 108.3 . . ?
C56 C57 H57B 108.3 . . ?
C58 C57 H57B 108.3 . . ?
H57A C57 H57B 107.4 . . ?
C59 C58 C57 114.5(13) . . ?
C59 C58 H58A 108.6 . . ?
C57 C58 H58A 108.6 . . ?
C59 C58 H58B 108.6 . . ?
C57 C58 H58B 108.6 . . ?
H58A C58 H58B 107.6 . . ?
C60 C59 C58 118.5(13) . . ?
C60 C59 H59A 107.7 . . ?
C58 C59 H59A 107.7 . . ?
C60 C59 H59B 107.7 . . ?
C58 C59 H59B 107.7 . . ?
H59A C59 H59B 107.1 . . ?
C59 C60 C61 113.0(13) . . ?
C59 C60 H60B 109.0 . . ?
C61 C60 H60B 109.0 . . ?
C59 C60 H60A 109.0 . . ?
C61 C60 H60A 109.0 . . ?
H60B C60 H60A 107.8 . . ?
C62 C61 C60 117.3(14) . . ?
C62 C61 H61A 108.0 . . ?
C60 C61 H61A 108.0 . . ?
C62 C61 H61B 108.0 . . ?
C60 C61 H61B 108.0 . . ?
H61A C61 H61B 107.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C11 N1 C1 123.8(6) . . ?
C11 N1 C47 117.8(7) . . ?
C1 N1 C47 118.4(7) . . ?
C34 N2 C33 126.5(7) . . ?
C34 N2 C35 117.9(7) . . ?
C33 N2 C35 115.5(7) . . ?

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
O1 C1 C2 C3 8.8(12) . . . . ?
N1 C1 C2 C3 -170.6(7) . . . . ?
O1 C1 C2 C12 -170.7(7) . . . . ?
N1 C1 C2 C12 9.8(10) . . . . ?
C12 C2 C3 C4 1.1(11) . . . . ?
C1 C2 C3 C4 -178.4(7) . . . . ?
C2 C3 C4 C5 1.6(11) . . . . ?
C3 C4 C5 C6 -3.1(11) . . . . ?
C3 C4 C5 C13 177.8(7) . . . . ?
C4 C5 C6 C12 1.9(11) . . . . ?
C13 C5 C6 C12 -179.0(7) . . . . ?
C4 C5 C6 C7 179.0(7) . . . . ?
C13 C5 C6 C7 -1.9(11) . . . . ?
C12 C6 C7 C8 -2.6(10) . . . . ?
C5 C6 C7 C8 -179.8(7) . . . . ?
C6 C7 C8 C9 0.0(11) . . . . ?
C7 C8 C9 C10 0.9(11) . . . . ?
C8 C9 C10 C12 0.9(11) . . . . ?
C8 C9 C10 C11 -177.7(7) . . . . ?
C9 C10 C11 O2 5.5(12) . . . . ?
C12 C10 C11 O2 -173.1(7) . . . . ?
C9 C10 C11 N1 -176.1(7) . . . . ?
C12 C10 C11 N1 5.4(10) . . . . ?
C9 C10 C12 C6 -3.6(10) . . . . ?
C11 C10 C12 C6 175.0(7) . . . . ?
C9 C10 C12 C2 177.2(7) . . . . ?
C11 C10 C12 C2 -4.2(10) . . . . ?
C7 C6 C12 C10 4.4(10) . . . . ?
C5 C6 C12 C10 -178.4(7) . . . . ?
C7 C6 C12 C2 -176.4(7) . . . . ?
C5 C6 C12 C2 0.8(10) . . . . ?
C3 C2 C12 C10 176.9(7) . . . . ?
C1 C2 C12 C10 -3.5(10) . . . . ?
C3 C2 C12 C6 -2.3(10) . . . . ?
C1 C2 C12 C6 177.3(7) . . . . ?
C4 C5 C13 C14 -72.4(10) . . . . ?
C6 C5 C13 C14 108.5(8) . . . . ?
C4 C5 C13 C22 105.6(8) . . . . ?
C6 C5 C13 C22 -73.5(10) . . . . ?
C22 C13 C14 C15 0.8(11) . . . . ?
C5 C13 C14 C15 178.7(7) . . . . ?
C13 C14 C15 C16 -0.5(12) . . . . ?
C14 C15 C16 C17 1.4(11) . . . . ?
C14 C15 C16 C23 178.7(7) . . . . ?
C15 C16 C17 C18 178.8(7) . . . . ?
C23 C16 C17 C18 1.4(10) . . . . ?
C15 C16 C17 C22 -2.4(10) . . . . ?
C23 C16 C17 C22 -179.8(6) . . . . ?
C16 C17 C18 C19 179.1(7) . . . . ?
C22 C17 C18 C19 0.3(10) . . . . ?
C16 C17 C18 C31 -2.1(10) . . . . ?
C22 C17 C18 C31 179.1(6) . . . . ?
C17 C18 C19 C20 -0.8(11) . . . . ?
C31 C18 C19 C20 -179.6(7) . . . . ?
C18 C19 C20 C21 0.6(13) . . . . ?
C19 C20 C21 C22 0.1(12) . . . . ?
C14 C13 C22 C21 179.2(7) . . . . ?
C5 C13 C22 C21 1.3(11) . . . . ?
C14 C13 C22 C17 -1.9(11) . . . . ?
C5 C13 C22 C17 -179.8(7) . . . . ?
C20 C21 C22 C13 178.3(7) . . . . ?
C20 C21 C22 C17 -0.7(11) . . . . ?
C16 C17 C22 C13 2.7(10) . . . . ?
C18 C17 C22 C13 -178.5(7) . . . . ?
C16 C17 C22 C21 -178.4(6) . . . . ?
C18 C17 C22 C21 0.5(10) . . . . ?
C15 C16 C23 C24 3.6(11) . . . . ?
C17 C16 C23 C24 -179.1(7) . . . . ?
C15 C16 C23 C32 -177.4(7) . . . . ?
C17 C16 C23 C32 -0.1(10) . . . . ?
C32 C23 C24 C25 2.8(12) . . . . ?
C16 C23 C24 C25 -178.2(8) . . . . ?
C23 C24 C25 C26 -1.1(13) . . . . ?
C24 C25 C26 C27 -1.5(13) . . . . ?
C24 C25 C26 C33 179.4(8) . . . . ?
C25 C26 C27 C28 -179.1(8) . . . . ?
C33 C26 C27 C28 0.0(12) . . . . ?
C25 C26 C27 C32 2.3(12) . . . . ?
C33 C26 C27 C32 -178.6(7) . . . . ?
C26 C27 C28 C29 179.6(7) . . . . ?
C32 C27 C28 C29 -1.8(11) . . . . ?
C26 C27 C28 C34 1.4(11) . . . . ?
C32 C27 C28 C34 -179.9(7) . . . . ?
C27 C28 C29 C30 2.2(12) . . . . ?
C34 C28 C29 C30 -179.6(8) . . . . ?
C28 C29 C30 C31 -1.3(12) . . . . ?
C29 C30 C31 C32 -0.1(11) . . . . ?
C29 C30 C31 C18 -179.9(7) . . . . ?
C19 C18 C31 C30 0.0(11) . . . . ?
C17 C18 C31 C30 -178.8(7) . . . . ?
C19 C18 C31 C32 -179.8(7) . . . . ?
C17 C18 C31 C32 1.4(10) . . . . ?
C30 C31 C32 C23 -179.9(7) . . . . ?
C18 C31 C32 C23 -0.1(10) . . . . ?
C30 C31 C32 C27 0.5(10) . . . . ?
C18 C31 C32 C27 -179.7(7) . . . . ?
C24 C23 C32 C31 178.5(7) . . . . ?
C16 C23 C32 C31 -0.6(10) . . . . ?
C24 C23 C32 C27 -2.0(11) . . . . ?
C16 C23 C32 C27 179.0(7) . . . . ?
C28 C27 C32 C31 0.4(11) . . . . ?
C26 C27 C32 C31 179.0(7) . . . . ?
C28 C27 C32 C23 -179.2(7) . . . . ?
C26 C27 C32 C23 -0.6(11) . . . . ?
C25 C26 C33 O4 -4.7(13) . . . . ?
C27 C26 C33 O4 176.2(8) . . . . ?
C25 C26 C33 N2 176.8(8) . . . . ?
C27 C26 C33 N2 -2.3(12) . . . . ?
C29 C28 C34 O3 3.3(13) . . . . ?
C27 C28 C34 O3 -178.6(8) . . . . ?
C29 C28 C34 N2 -178.7(7) . . . . ?
C27 C28 C34 N2 -0.5(11) . . . . ?
C43 C35 C36 C40 -3.4(16) . . . . ?
N2 C35 C36 C40 177.3(9) . . . . ?
C43 C35 C36 C37 175.8(10) . . . . ?
N2 C35 C36 C37 -3.5(14) . . . . ?
C40 C36 C37 C38 -91.1(12) . . . . ?
C35 C36 C37 C38 89.7(12) . . . . ?
C40 C36 C37 C39 33.4(15) . . . . ?
C35 C36 C37 C39 -145.8(10) . . . . ?
C35 C36 C40 C41 3.0(17) . . . . ?
C37 C36 C40 C41 -176.3(11) . . . . ?
C36 C40 C41 C42 -1(2) . . . . ?
C40 C41 C42 C43 -1.4(18) . . . . ?
C36 C35 C43 C42 1.5(15) . . . . ?
N2 C35 C43 C42 -179.2(8) . . . . ?
C36 C35 C43 C44 -173.6(10) . . . . ?
N2 C35 C43 C44 5.6(15) . . . . ?
C41 C42 C43 C35 1.0(16) . . . . ?
C41 C42 C43 C44 176.3(10) . . . . ?
C35 C43 C44 C46 -123.6(12) . . . . ?
C42 C43 C44 C46 61.4(15) . . . . ?
C35 C43 C44 C45 112.0(12) . . . . ?
C42 C43 C44 C45 -63.0(13) . . . . ?
N1 C47 C48 C49 -170.6(8) . . . . ?
C47 C48 C49 C50 74.4(12) . . . . ?
C48 C49 C50 C51 176.4(10) . . . . ?
C49 C50 C51 C52 -166.2(10) . . . . ?
C50 C51 C52 C53 -169.8(10) . . . . ?
C51 C52 C53 C54 81.1(13) . . . . ?
C52 C53 C54 C55 -164.1(11) . . . . ?
C53 C54 C55 C56 76.8(15) . . . . ?
C54 C55 C56 C57 174.3(13) . . . . ?
C55 C56 C57 C58 -179.6(13) . . . . ?
C56 C57 C58 C59 -172.4(14) . . . . ?
C57 C58 C59 C60 176.9(13) . . . . ?
C58 C59 C60 C61 -175.7(13) . . . . ?
C59 C60 C61 C62 76.1(18) . . . . ?
O2 C11 N1 C1 180.0(7) . . . . ?
C10 C11 N1 C1 1.5(11) . . . . ?
O2 C11 N1 C47 2.7(11) . . . . ?
C10 C11 N1 C47 -175.8(7) . . . . ?
O1 C1 N1 C11 171.7(7) . . . . ?
C2 C1 N1 C11 -8.8(11) . . . . ?
O1 C1 N1 C47 -11.0(11) . . . . ?
C2 C1 N1 C47 168.5(7) . . . . ?
C48 C47 N1 C11 90.1(9) . . . . ?
C48 C47 N1 C1 -87.4(9) . . . . ?
O3 C34 N2 C33 176.0(9) . . . . ?
C28 C34 N2 C33 -2.1(12) . . . . ?
O3 C34 N2 C35 -0.1(13) . . . . ?
C28 C34 N2 C35 -178.1(8) . . . . ?
O4 C33 N2 C34 -175.1(8) . . . . ?
C26 C33 N2 C34 3.5(12) . . . . ?
O4 C33 N2 C35 1.0(12) . . . . ?
C26 C33 N2 C35 179.6(8) . . . . ?
C43 C35 N2 C34 85.8(10) . . . . ?
C36 C35 N2 C34 -94.9(11) . . . . ?
C43 C35 N2 C33 -90.7(11) . . . . ?
C36 C35 N2 C33 88.6(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.115
####################################################################### 
# 
# 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_NP-Oc
_database_code_depnum_ccdc_archive 'CCDC 1495390'
_audit_update_record             
;
2016-07-22 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H48 N2 O4'
_chemical_formula_sum            'C54 H48 N2 O4'
_chemical_formula_weight         788.94

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                   9.1680(6)
_cell_length_b                   12.8426(7)
_cell_length_c                   18.3287(10)
_cell_angle_alpha                84.994(3)
_cell_angle_beta                 88.536(3)
_cell_angle_gamma                79.486(3)
_cell_volume                     2113.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3424
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      23.57

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      1.239
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9846
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30662
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7392
_reflns_number_gt                3053
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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)+(0.1480P)²+0.0125P] 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         7392
_refine_ls_number_parameters     541
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.2815
_refine_ls_wR_factor_gt          0.1980
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.141
_refine_ls_shift/su_mean         0.006

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
C1 C 1.0678(4) 0.0966(3) 0.2321(2) 0.0479(10) Uani 1 1 d . . .
C2 C 0.9886(4) 0.1979(3) 0.2222(2) 0.0553(11) Uani 1 1 d . . .
H2 H 1.0074 0.2418 0.1813 0.066 Uiso 1 1 calc R . .
C3 C 0.8809(4) 0.2357(3) 0.2725(2) 0.0531(10) Uani 1 1 d . . .
H3 H 0.8297 0.3052 0.2647 0.064 Uiso 1 1 calc R . .
C4 C 0.6487(4) 0.3142(3) 0.3809(2) 0.0572(11) Uani 1 1 d . . .
H4 H 0.6672 0.3602 0.3411 0.069 Uiso 1 1 calc R . .
C5 C 0.5394(4) 0.3505(3) 0.4314(2) 0.0614(11) Uani 1 1 d . . .
H5 H 0.4869 0.4197 0.4245 0.074 Uiso 1 1 calc R . .
C6 C 0.5079(4) 0.2863(3) 0.4908(2) 0.0541(10) Uani 1 1 d . . .
C7 C 0.5580(4) 0.1102(3) 0.5608(2) 0.0563(11) Uani 1 1 d . . .
H7 H 0.4843 0.1334 0.5945 0.068 Uiso 1 1 calc R . .
C8 C 0.6345(5) 0.0086(3) 0.5699(2) 0.0610(11) Uani 1 1 d . . .
H8 H 0.6126 -0.0367 0.6094 0.073 Uiso 1 1 calc R . .
C9 C 0.7449(5) -0.0273(3) 0.5204(2) 0.0566(11) Uani 1 1 d . . .
H9 H 0.7969 -0.0966 0.5278 0.068 Uiso 1 1 calc R . .
C10 C 0.9811(4) -0.1037(3) 0.4151(2) 0.0542(10) Uani 1 1 d . . .
H10 H 0.9635 -0.1493 0.4553 0.065 Uiso 1 1 calc R . .
C11 C 1.0902(4) -0.1394(3) 0.3652(2) 0.0553(11) Uani 1 1 d . . .
H11 H 1.1448 -0.2078 0.3728 0.066 Uiso 1 1 calc R . .
C12 C 1.1194(4) -0.0756(3) 0.3046(2) 0.0474(10) Uani 1 1 d . . .
C13 C 1.0372(4) 0.0293(3) 0.2936(2) 0.0432(9) Uani 1 1 d . . .
C14 C 0.9275(4) 0.0671(3) 0.3452(2) 0.0443(9) Uani 1 1 d . . .
C15 C 0.8972(4) -0.0022(3) 0.4073(2) 0.0445(9) Uani 1 1 d . . .
C16 C 0.7805(4) 0.0366(3) 0.4603(2) 0.0475(10) Uani 1 1 d . . .
C17 C 0.6999(4) 0.1436(3) 0.4495(2) 0.0466(9) Uani 1 1 d . . .
C18 C 0.7310(4) 0.2122(3) 0.3876(2) 0.0444(9) Uani 1 1 d . . .
C19 C 0.8461(4) 0.1735(3) 0.3346(2) 0.0447(9) Uani 1 1 d . . .
C20 C 0.5878(4) 0.1807(3) 0.5015(2) 0.0494(10) Uani 1 1 d . . .
C21 C 1.2359(4) -0.1167(3) 0.2522(2) 0.0531(10) Uani 1 1 d . . .
C22 C 1.1819(4) 0.0576(3) 0.1781(2) 0.0543(10) Uani 1 1 d . . .
C23 C 1.3708(5) -0.0861(3) 0.1364(2) 0.0552(11) Uani 1 1 d . . .
C24 C 1.5182(5) -0.0779(3) 0.1485(2) 0.0658(12) Uani 1 1 d . . .
C25 C 1.6204(6) -0.1077(4) 0.0933(3) 0.0892(16) Uani 1 1 d . . .
H25 H 1.7192 -0.1022 0.0991 0.107 Uiso 1 1 calc R . .
C26 C 1.5793(8) -0.1443(4) 0.0316(3) 0.0968(18) Uani 1 1 d . . .
H26 H 1.6497 -0.1627 -0.0047 0.116 Uiso 1 1 calc R . .
C27 C 1.4354(7) -0.1548(4) 0.0219(3) 0.0858(16) Uani 1 1 d . . .
H27 H 1.4100 -0.1818 -0.0205 0.103 Uiso 1 1 calc R . .
C28 C 1.3265(5) -0.1260(3) 0.0741(2) 0.0640(12) Uani 1 1 d . . .
C29 C 1.1670(6) -0.1411(4) 0.0652(3) 0.0870(16) Uani 1 1 d . . .
H29 H 1.1026 -0.0864 0.0911 0.104 Uiso 1 1 calc R . .
C30 C 1.1422(8) -0.2499(5) 0.1002(4) 0.144(3) Uani 1 1 d . . .
H30A H 1.0409 -0.2567 0.0937 0.216 Uiso 1 1 calc R . .
H30B H 1.1634 -0.2554 0.1516 0.216 Uiso 1 1 calc R . .
H30C H 1.2069 -0.3054 0.0772 0.216 Uiso 1 1 calc R . .
C31 C 1.1168(7) -0.1277(5) -0.0155(3) 0.127(2) Uani 1 1 d . . .
H31A H 1.0156 -0.1372 -0.0177 0.191 Uiso 1 1 calc R . .
H31B H 1.1788 -0.1797 -0.0426 0.191 Uiso 1 1 calc R . .
H31C H 1.1248 -0.0577 -0.0364 0.191 Uiso 1 1 calc R . .
C32 C 1.5672(5) -0.0373(4) 0.2173(3) 0.0849(15) Uani 1 1 d . . .
H32 H 1.4854 -0.0359 0.2529 0.102 Uiso 1 1 calc R . .
C33 C 1.7023(7) -0.1090(5) 0.2522(3) 0.130(2) Uani 1 1 d . . .
H33A H 1.7278 -0.0800 0.2957 0.196 Uiso 1 1 calc R . .
H33B H 1.7842 -0.1136 0.2182 0.196 Uiso 1 1 calc R . .
H33C H 1.6802 -0.1786 0.2647 0.196 Uiso 1 1 calc R . .
C34 C 1.5949(9) 0.0750(5) 0.2034(4) 0.156(3) Uani 1 1 d . . .
H34A H 1.6235 0.0989 0.2482 0.234 Uiso 1 1 calc R . .
H34B H 1.5060 0.1206 0.1855 0.234 Uiso 1 1 calc R . .
H34C H 1.6730 0.0769 0.1677 0.234 Uiso 1 1 calc R . .
C35 C 0.3940(4) 0.3277(3) 0.5454(2) 0.0539(10) Uani 1 1 d . . .
C36 C 0.4360(4) 0.3512(3) 0.6135(2) 0.0631(12) Uani 1 1 d . . .
H36 H 0.5361 0.3391 0.6253 0.076 Uiso 1 1 calc R . .
C37 C 0.3306(5) 0.3927(3) 0.6643(3) 0.0703(13) Uani 1 1 d . . .
H37 H 0.3612 0.4110 0.7087 0.084 Uiso 1 1 calc R . .
C38 C 0.1793(4) 0.4072(3) 0.6494(2) 0.0558(11) Uani 1 1 d . . .
C39 C 0.1338(4) 0.3806(3) 0.5827(2) 0.0475(10) Uani 1 1 d . . .
C40 C 0.2413(4) 0.3422(3) 0.5279(2) 0.0498(10) Uani 1 1 d . . .
C41 C 0.1870(4) 0.3204(3) 0.4611(2) 0.0511(10) Uani 1 1 d . . .
H41 H 0.2543 0.2956 0.4249 0.061 Uiso 1 1 calc R . .
C42 C 0.0380(5) 0.3344(3) 0.4472(2) 0.0578(11) Uani 1 1 d . . .
H42 H 0.0057 0.3200 0.4021 0.069 Uiso 1 1 calc R . .
C43 C -0.0655(5) 0.3703(3) 0.5012(2) 0.0587(11) Uani 1 1 d . . .
H43 H -0.1665 0.3785 0.4922 0.070 Uiso 1 1 calc R . .
C44 C -0.0174(4) 0.3938(3) 0.5682(2) 0.0495(10) Uani 1 1 d . . .
C45 C -0.1295(5) 0.4294(3) 0.6243(3) 0.0580(11) Uani 1 1 d . . .
C46 C 0.0710(5) 0.4512(3) 0.7044(3) 0.0689(12) Uani 1 1 d . . .
C47 C -0.1883(6) 0.4797(4) 0.7492(3) 0.0877(15) Uani 1 1 d . . .
H47A H -0.1417 0.4597 0.7965 0.105 Uiso 1 1 calc R . .
H47B H -0.2685 0.4404 0.7460 0.105 Uiso 1 1 calc R . .
C48 C -0.2490(6) 0.5959(4) 0.7424(3) 0.1076(19) Uani 1 1 d . . .
H48A H -0.3075 0.6144 0.6983 0.129 Uiso 1 1 calc R . .
H48B H -0.1682 0.6355 0.7390 0.129 Uiso 1 1 calc R . .
C49 C -0.3498(14) 0.6261(7) 0.8120(5) 0.229(6) Uani 1 1 d . . .
H49A H -0.2840 0.6204 0.8533 0.275 Uiso 1 1 calc R . .
H49B H -0.3947 0.7006 0.8035 0.275 Uiso 1 1 calc R . .
C50 C -0.4678(11) 0.5687(10) 0.8348(6) 0.228(5) Uani 1 1 d . . .
H50A H -0.4195 0.4966 0.8499 0.273 Uiso 1 1 calc R . .
H50B H -0.5225 0.5646 0.7909 0.273 Uiso 1 1 calc R . .
C51 C -0.5808(16) 0.5992(12) 0.8920(6) 0.240(6) Uani 1 1 d . . .
H51A H -0.5303 0.5901 0.9386 0.288 Uiso 1 1 calc R . .
H51B H -0.6196 0.6745 0.8824 0.288 Uiso 1 1 calc R . .
C52 C -0.698(2) 0.5484(12) 0.9002(10) 0.282(10) Uani 1 1 d D . .
H52A H -0.7667 0.5852 0.9347 0.338 Uiso 1 1 calc R . .
H52B H -0.7480 0.5570 0.8535 0.338 Uiso 1 1 calc R . .
C53 C -0.6758(18) 0.4492(12) 0.9219(10) 0.279(9) Uani 1 1 d D . .
H53A H -0.5984 0.4331 0.9585 0.335 Uiso 1 1 calc R . .
H53B H -0.6452 0.4068 0.8810 0.335 Uiso 1 1 calc R . .
C54 C -0.8237(13) 0.4242(9) 0.9551(7) 0.247(6) Uani 1 1 d . . .
H54A H -0.8126 0.3495 0.9693 0.371 Uiso 1 1 calc R . .
H54B H -0.9005 0.4443 0.9193 0.371 Uiso 1 1 calc R . .
H54C H -0.8496 0.4633 0.9972 0.371 Uiso 1 1 calc R . .
N1 N 1.2584(3) -0.0480(2) 0.19054(17) 0.0509(8) Uani 1 1 d . . .
N2 N -0.0788(4) 0.4526(3) 0.6906(2) 0.0653(10) Uani 1 1 d . . .
O1 O 1.2119(3) 0.1126(2) 0.12468(17) 0.0736(9) Uani 1 1 d . . .
O2 O 1.3116(3) -0.2051(2) 0.26045(16) 0.0717(9) Uani 1 1 d . . .
O3 O -0.2625(3) 0.4383(2) 0.61356(18) 0.0779(9) Uani 1 1 d . . .
O4 O 0.1057(4) 0.4868(3) 0.7594(2) 0.1113(13) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.369(5) . ?
C1 C13 1.414(5) . ?
C1 C22 1.472(5) . ?
C2 C3 1.385(5) . ?
C2 H2 0.9300 . ?
C3 C19 1.396(5) . ?
C3 H3 0.9300 . ?
C4 C18 1.385(5) . ?
C4 C5 1.391(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.365(5) . ?
C5 H5 0.9300 . ?
C6 C20 1.419(5) . ?
C6 C35 1.486(5) . ?
C7 C8 1.363(5) . ?
C7 C20 1.407(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(5) . ?
C8 H8 0.9300 . ?
C9 C16 1.383(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(5) . ?
C10 C15 1.386(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.419(5) . ?
C12 C21 1.474(5) . ?
C13 C14 1.412(5) . ?
C14 C19 1.432(5) . ?
C14 C15 1.435(5) . ?
C15 C16 1.475(5) . ?
C16 C17 1.436(5) . ?
C17 C20 1.429(5) . ?
C17 C18 1.429(5) . ?
C18 C19 1.466(5) . ?
C21 O2 1.216(4) . ?
C21 N1 1.407(5) . ?
C22 O1 1.213(4) . ?
C22 N1 1.411(5) . ?
C23 C28 1.391(5) . ?
C23 C24 1.398(5) . ?
C23 N1 1.461(5) . ?
C24 C25 1.391(6) . ?
C24 C32 1.515(6) . ?
C25 C26 1.350(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.368(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.388(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.525(6) . ?
C29 C30 1.538(7) . ?
C29 C31 1.547(7) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C34 1.508(7) . ?
C32 C33 1.521(7) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.389(5) . ?
C35 C40 1.419(5) . ?
C36 C37 1.393(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.396(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.391(5) . ?
C38 C46 1.473(6) . ?
C39 C44 1.395(5) . ?
C39 C40 1.442(5) . ?
C40 C41 1.404(5) . ?
C41 C42 1.373(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.401(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.391(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.476(5) . ?
C45 O3 1.223(4) . ?
C45 N2 1.387(5) . ?
C46 O4 1.214(5) . ?
C46 N2 1.400(5) . ?
C47 N2 1.471(5) . ?
C47 C48 1.490(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.590(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.450(13) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.481(12) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.355(17) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.282(12) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.547(17) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 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
C2 C1 C13 119.6(4) . . ?
C2 C1 C22 120.0(4) . . ?
C13 C1 C22 120.4(3) . . ?
C1 C2 C3 120.7(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C19 122.5(3) . . ?
C2 C3 H3 118.8 . . ?
C19 C3 H3 118.8 . . ?
C18 C4 C5 122.5(4) . . ?
C18 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C20 119.6(4) . . ?
C5 C6 C35 120.3(4) . . ?
C20 C6 C35 120.1(4) . . ?
C8 C7 C20 121.5(4) . . ?
C8 C7 H7 119.2 . . ?
C20 C7 H7 119.2 . . ?
C7 C8 C9 120.1(4) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C16 C9 C8 122.2(4) . . ?
C16 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C11 C10 C15 122.1(4) . . ?
C11 C10 H10 119.0 . . ?
C15 C10 H10 119.0 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 C21 119.6(3) . . ?
C13 C12 C21 121.0(4) . . ?
C14 C13 C1 120.2(3) . . ?
C14 C13 C12 119.8(3) . . ?
C1 C13 C12 120.0(4) . . ?
C13 C14 C19 119.7(3) . . ?
C13 C14 C15 119.6(3) . . ?
C19 C14 C15 120.7(3) . . ?
C10 C15 C14 118.0(3) . . ?
C10 C15 C16 122.5(3) . . ?
C14 C15 C16 119.6(3) . . ?
C9 C16 C17 118.5(4) . . ?
C9 C16 C15 122.0(3) . . ?
C17 C16 C15 119.4(3) . . ?
C20 C17 C18 120.3(3) . . ?
C20 C17 C16 119.0(4) . . ?
C18 C17 C16 120.7(4) . . ?
C4 C18 C17 117.3(4) . . ?
C4 C18 C19 122.7(3) . . ?
C17 C18 C19 120.0(3) . . ?
C3 C19 C14 117.4(4) . . ?
C3 C19 C18 122.9(3) . . ?
C14 C19 C18 119.7(3) . . ?
C7 C20 C6 122.1(4) . . ?
C7 C20 C17 118.7(3) . . ?
C6 C20 C17 119.2(4) . . ?
O2 C21 N1 120.0(4) . . ?
O2 C21 C12 123.2(4) . . ?
N1 C21 C12 116.8(3) . . ?
O1 C22 N1 119.8(4) . . ?
O1 C22 C1 122.6(4) . . ?
N1 C22 C1 117.5(4) . . ?
C28 C23 C24 122.7(4) . . ?
C28 C23 N1 118.8(4) . . ?
C24 C23 N1 118.5(4) . . ?
C25 C24 C23 116.9(5) . . ?
C25 C24 C32 120.3(5) . . ?
C23 C24 C32 122.8(4) . . ?
C26 C25 C24 121.4(5) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 120.7(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C28 121.4(5) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C23 116.8(5) . . ?
C27 C28 C29 121.8(4) . . ?
C23 C28 C29 121.3(4) . . ?
C28 C29 C30 111.7(4) . . ?
C28 C29 C31 113.3(5) . . ?
C30 C29 C31 109.3(5) . . ?
C28 C29 H29 107.5 . . ?
C30 C29 H29 107.5 . . ?
C31 C29 H29 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C24 111.6(5) . . ?
C34 C32 C33 110.3(5) . . ?
C24 C32 C33 113.0(5) . . ?
C34 C32 H32 107.2 . . ?
C24 C32 H32 107.2 . . ?
C33 C32 H32 107.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 119.9(4) . . ?
C36 C35 C6 120.5(4) . . ?
C40 C35 C6 119.6(4) . . ?
C35 C36 C37 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C38 120.7(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 119.5(4) . . ?
C39 C38 C46 121.3(4) . . ?
C37 C38 C46 119.2(4) . . ?
C38 C39 C44 119.4(4) . . ?
C38 C39 C40 120.6(4) . . ?
C44 C39 C40 119.9(4) . . ?
C41 C40 C35 124.5(4) . . ?
C41 C40 C39 117.4(4) . . ?
C35 C40 C39 118.1(4) . . ?
C42 C41 C40 122.2(4) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C41 C42 C43 119.9(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.1(4) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C39 120.5(4) . . ?
C43 C44 C45 118.6(4) . . ?
C39 C44 C45 120.9(4) . . ?
O3 C45 N2 120.5(4) . . ?
O3 C45 C44 122.0(4) . . ?
N2 C45 C44 117.5(4) . . ?
O4 C46 N2 119.8(5) . . ?
O4 C46 C38 123.3(5) . . ?
N2 C46 C38 116.9(4) . . ?
N2 C47 C48 110.3(4) . . ?
N2 C47 H47A 109.6 . . ?
C48 C47 H47A 109.6 . . ?
N2 C47 H47B 109.6 . . ?
C48 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 C49 109.5(5) . . ?
C47 C48 H48A 109.8 . . ?
C49 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
C49 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
C50 C49 C48 120.8(9) . . ?
C50 C49 H49A 107.1 . . ?
C48 C49 H49A 107.1 . . ?
C50 C49 H49B 107.1 . . ?
C48 C49 H49B 107.1 . . ?
H49A C49 H49B 106.8 . . ?
C49 C50 C51 125.2(12) . . ?
C49 C50 H50A 106.0 . . ?
C51 C50 H50A 106.0 . . ?
C49 C50 H50B 106.0 . . ?
C51 C50 H50B 106.0 . . ?
H50A C50 H50B 106.3 . . ?
C52 C51 C50 119.1(15) . . ?
C52 C51 H51A 107.5 . . ?
C50 C51 H51A 107.5 . . ?
C52 C51 H51B 107.6 . . ?
C50 C51 H51B 107.5 . . ?
H51A C51 H51B 107.0 . . ?
C53 C52 C51 119(2) . . ?
C53 C52 H52A 107.4 . . ?
C51 C52 H52A 107.5 . . ?
C53 C52 H52B 107.6 . . ?
C51 C52 H52B 107.6 . . ?
H52A C52 H52B 107.0 . . ?
C52 C53 C54 107.2(16) . . ?
C52 C53 H53A 110.3 . . ?
C54 C53 H53A 110.4 . . ?
C52 C53 H53B 110.1 . . ?
C54 C53 H53B 110.2 . . ?
H53A C53 H53B 108.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.4 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C21 N1 C22 124.2(3) . . ?
C21 N1 C23 118.6(3) . . ?
C22 N1 C23 117.1(3) . . ?
C45 N2 C46 123.3(4) . . ?
C45 N2 C47 118.2(4) . . ?
C46 N2 C47 118.5(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
C13 C1 C2 C3 1.1(6) . . . . ?
C22 C1 C2 C3 180.0(4) . . . . ?
C1 C2 C3 C19 -0.8(6) . . . . ?
C18 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C20 0.0(6) . . . . ?
C4 C5 C6 C35 178.1(4) . . . . ?
C20 C7 C8 C9 0.3(6) . . . . ?
C7 C8 C9 C16 -0.7(6) . . . . ?
C15 C10 C11 C12 -0.7(6) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C10 C11 C12 C21 -179.6(4) . . . . ?
C2 C1 C13 C14 -1.2(5) . . . . ?
C22 C1 C13 C14 -180.0(3) . . . . ?
C2 C1 C13 C12 -179.6(3) . . . . ?
C22 C1 C13 C12 1.6(5) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C21 C12 C13 C14 -179.1(3) . . . . ?
C11 C12 C13 C1 178.9(3) . . . . ?
C21 C12 C13 C1 -0.7(5) . . . . ?
C1 C13 C14 C19 0.8(5) . . . . ?
C12 C13 C14 C19 179.2(3) . . . . ?
C1 C13 C14 C15 179.8(3) . . . . ?
C12 C13 C14 C15 -1.8(5) . . . . ?
C11 C10 C15 C14 -0.6(5) . . . . ?
C11 C10 C15 C16 179.9(4) . . . . ?
C13 C14 C15 C10 1.9(5) . . . . ?
C19 C14 C15 C10 -179.1(3) . . . . ?
C13 C14 C15 C16 -178.7(3) . . . . ?
C19 C14 C15 C16 0.3(5) . . . . ?
C8 C9 C16 C17 0.1(6) . . . . ?
C8 C9 C16 C15 -179.5(4) . . . . ?
C10 C15 C16 C9 -1.7(6) . . . . ?
C14 C15 C16 C9 178.9(3) . . . . ?
C10 C15 C16 C17 178.7(3) . . . . ?
C14 C15 C16 C17 -0.7(5) . . . . ?
C9 C16 C17 C20 0.9(5) . . . . ?
C15 C16 C17 C20 -179.5(3) . . . . ?
C9 C16 C17 C18 -179.0(3) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C5 C4 C18 C17 -0.1(6) . . . . ?
C5 C4 C18 C19 179.9(4) . . . . ?
C20 C17 C18 C4 0.1(5) . . . . ?
C16 C17 C18 C4 180.0(3) . . . . ?
C20 C17 C18 C19 -180.0(3) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C2 C3 C19 C14 0.4(5) . . . . ?
C2 C3 C19 C18 -179.2(4) . . . . ?
C13 C14 C19 C3 -0.4(5) . . . . ?
C15 C14 C19 C3 -179.4(3) . . . . ?
C13 C14 C19 C18 179.2(3) . . . . ?
C15 C14 C19 C18 0.2(5) . . . . ?
C4 C18 C19 C3 -0.9(6) . . . . ?
C17 C18 C19 C3 179.2(3) . . . . ?
C4 C18 C19 C14 179.6(3) . . . . ?
C17 C18 C19 C14 -0.3(5) . . . . ?
C8 C7 C20 C6 179.3(4) . . . . ?
C8 C7 C20 C17 0.8(6) . . . . ?
C5 C6 C20 C7 -178.6(4) . . . . ?
C35 C6 C20 C7 3.3(6) . . . . ?
C5 C6 C20 C17 0.0(6) . . . . ?
C35 C6 C20 C17 -178.1(4) . . . . ?
C18 C17 C20 C7 178.6(3) . . . . ?
C16 C17 C20 C7 -1.3(5) . . . . ?
C18 C17 C20 C6 0.0(5) . . . . ?
C16 C17 C20 C6 -179.9(3) . . . . ?
C11 C12 C21 O2 -1.6(6) . . . . ?
C13 C12 C21 O2 178.0(3) . . . . ?
C11 C12 C21 N1 178.9(3) . . . . ?
C13 C12 C21 N1 -1.5(5) . . . . ?
C2 C1 C22 O1 1.3(6) . . . . ?
C13 C1 C22 O1 -179.9(3) . . . . ?
C2 C1 C22 N1 -179.0(3) . . . . ?
C13 C1 C22 N1 -0.2(5) . . . . ?
C28 C23 C24 C25 2.6(6) . . . . ?
N1 C23 C24 C25 -175.4(4) . . . . ?
C28 C23 C24 C32 -178.3(4) . . . . ?
N1 C23 C24 C32 3.7(6) . . . . ?
C23 C24 C25 C26 -1.0(7) . . . . ?
C32 C24 C25 C26 179.9(5) . . . . ?
C24 C25 C26 C27 -1.0(8) . . . . ?
C25 C26 C27 C28 1.5(8) . . . . ?
C26 C27 C28 C23 0.0(7) . . . . ?
C26 C27 C28 C29 -177.7(4) . . . . ?
C24 C23 C28 C27 -2.1(6) . . . . ?
N1 C23 C28 C27 175.9(4) . . . . ?
C24 C23 C28 C29 175.6(4) . . . . ?
N1 C23 C28 C29 -6.4(6) . . . . ?
C27 C28 C29 C30 91.0(6) . . . . ?
C23 C28 C29 C30 -86.6(5) . . . . ?
C27 C28 C29 C31 -32.9(6) . . . . ?
C23 C28 C29 C31 149.6(4) . . . . ?
C25 C24 C32 C34 75.1(6) . . . . ?
C23 C24 C32 C34 -104.0(6) . . . . ?
C25 C24 C32 C33 -49.9(7) . . . . ?
C23 C24 C32 C33 131.1(5) . . . . ?
C5 C6 C35 C36 -105.6(5) . . . . ?
C20 C6 C35 C36 72.5(5) . . . . ?
C5 C6 C35 C40 75.0(5) . . . . ?
C20 C6 C35 C40 -107.0(4) . . . . ?
C40 C35 C36 C37 -2.3(6) . . . . ?
C6 C35 C36 C37 178.3(4) . . . . ?
C35 C36 C37 C38 2.9(6) . . . . ?
C36 C37 C38 C39 -0.5(6) . . . . ?
C36 C37 C38 C46 180.0(4) . . . . ?
C37 C38 C39 C44 179.2(3) . . . . ?
C46 C38 C39 C44 -1.3(5) . . . . ?
C37 C38 C39 C40 -2.4(5) . . . . ?
C46 C38 C39 C40 177.1(3) . . . . ?
C36 C35 C40 C41 -179.7(4) . . . . ?
C6 C35 C40 C41 -0.2(5) . . . . ?
C36 C35 C40 C39 -0.6(5) . . . . ?
C6 C35 C40 C39 178.9(3) . . . . ?
C38 C39 C40 C41 -177.9(3) . . . . ?
C44 C39 C40 C41 0.5(5) . . . . ?
C38 C39 C40 C35 2.9(5) . . . . ?
C44 C39 C40 C35 -178.7(3) . . . . ?
C35 C40 C41 C42 179.0(3) . . . . ?
C39 C40 C41 C42 -0.1(5) . . . . ?
C40 C41 C42 C43 -0.8(5) . . . . ?
C41 C42 C43 C44 1.2(5) . . . . ?
C42 C43 C44 C39 -0.8(5) . . . . ?
C42 C43 C44 C45 -178.7(3) . . . . ?
C38 C39 C44 C43 178.4(3) . . . . ?
C40 C39 C44 C43 0.0(5) . . . . ?
C38 C39 C44 C45 -3.8(5) . . . . ?
C40 C39 C44 C45 177.8(3) . . . . ?
C43 C44 C45 O3 0.2(5) . . . . ?
C39 C44 C45 O3 -177.7(3) . . . . ?
C43 C44 C45 N2 -179.9(3) . . . . ?
C39 C44 C45 N2 2.2(5) . . . . ?
C39 C38 C46 O4 -171.2(4) . . . . ?
C37 C38 C46 O4 8.3(7) . . . . ?
C39 C38 C46 N2 7.7(6) . . . . ?
C37 C38 C46 N2 -172.8(4) . . . . ?
N2 C47 C48 C49 -172.3(7) . . . . ?
C47 C48 C49 C50 -51.8(12) . . . . ?
C48 C49 C50 C51 -171.1(9) . . . . ?
C49 C50 C51 C52 169.9(15) . . . . ?
C50 C51 C52 C53 66(2) . . . . ?
C51 C52 C53 C54 158.0(15) . . . . ?
O2 C21 N1 C22 -176.5(3) . . . . ?
C12 C21 N1 C22 3.1(5) . . . . ?
O2 C21 N1 C23 1.6(5) . . . . ?
C12 C21 N1 C23 -178.8(3) . . . . ?
O1 C22 N1 C21 177.4(3) . . . . ?
C1 C22 N1 C21 -2.2(5) . . . . ?
O1 C22 N1 C23 -0.7(5) . . . . ?
C1 C22 N1 C23 179.7(3) . . . . ?
C28 C23 N1 C21 97.2(4) . . . . ?
C24 C23 N1 C21 -84.8(4) . . . . ?
C28 C23 N1 C22 -84.6(4) . . . . ?
C24 C23 N1 C22 93.4(4) . . . . ?
O3 C45 N2 C46 -175.3(4) . . . . ?
C44 C45 N2 C46 4.7(5) . . . . ?
O3 C45 N2 C47 4.8(6) . . . . ?
C44 C45 N2 C47 -175.1(3) . . . . ?
O4 C46 N2 C45 169.5(4) . . . . ?
C38 C46 N2 C45 -9.5(6) . . . . ?
O4 C46 N2 C47 -10.7(6) . . . . ?
C38 C46 N2 C47 170.4(4) . . . . ?
C48 C47 N2 C45 -87.6(5) . . . . ?
C48 C47 N2 C46 92.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.084
