# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_t
_audit_block_doi                 10.5517/ccdc.csd.cc260nhd
_database_code_depnum_ccdc_archive 'CCDC 2026423'
loop_
_audit_author_name
_audit_author_address
'Fuqing Yu'
;NCU
China
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H24 N2 O'
_chemical_formula_weight         440.52

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                   7.9701(2)
_cell_length_b                   8.0926(2)
_cell_length_c                   37.3339(6)
_cell_angle_alpha                95.385(2)
_cell_angle_beta                 93.461(2)
_cell_angle_gamma                90.094(2)
_cell_volume                     2392.93(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5443
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      19.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      1.223
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38239
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8446
_reflns_number_gt                6273
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8446
_refine_ls_number_parameters     615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.695
_refine_ls_restrained_S_all      1.695
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.77293(17) -0.15445(17) 0.05844(4) 0.0664(4) Uani 1 1 d . . .
N1 N 0.0757(2) -0.5065(2) -0.16919(4) 0.0575(5) Uani 1 1 d . . .
N2 N -0.4905(2) -0.10778(19) 0.05126(4) 0.0496(4) Uani 1 1 d . . .
C1 C 0.5018(3) -0.3190(3) -0.16182(8) 0.0921(9) Uani 1 1 d . . .
H1A H 0.5842 -0.2852 -0.1439 0.110 Uiso 1 1 calc R . .
C2 C 0.5288(3) -0.3039(3) -0.19679(9) 0.1006(10) Uani 1 1 d . . .
H2A H 0.6294 -0.2593 -0.2030 0.121 Uiso 1 1 calc R . .
C3 C 0.4076(4) -0.3544(4) -0.22270(7) 0.1002(10) Uani 1 1 d . . .
H3A H 0.4273 -0.3454 -0.2467 0.120 Uiso 1 1 calc R . .
C4 C 0.2555(3) -0.4191(3) -0.21419(6) 0.0771(8) Uani 1 1 d . . .
H4A H 0.1730 -0.4512 -0.2322 0.092 Uiso 1 1 calc R . .
C5 C 0.2288(2) -0.4349(2) -0.17861(5) 0.0513(5) Uani 1 1 d . . .
C6 C 0.3526(3) -0.3844(3) -0.15280(6) 0.0716(7) Uani 1 1 d . . .
H6A H 0.3352 -0.3946 -0.1287 0.086 Uiso 1 1 calc R . .
C7 C 0.0228(3) -0.6638(3) -0.18612(5) 0.0571(6) Uani 1 1 d . . .
C8 C 0.1371(3) -0.7799(3) -0.19859(6) 0.0734(7) Uani 1 1 d . . .
H8A H 0.2514 -0.7549 -0.1965 0.088 Uiso 1 1 calc R . .
C9 C 0.0815(4) -0.9337(3) -0.21432(7) 0.1022(10) Uani 1 1 d . . .
H9A H 0.1590 -1.0114 -0.2228 0.123 Uiso 1 1 calc R . .
C10 C -0.0859(5) -0.9722(4) -0.21743(8) 0.1170(12) Uani 1 1 d . . .
H10H H -0.1221 -1.0763 -0.2277 0.140 Uiso 1 1 calc R . .
C11 C -0.1999(4) -0.8572(4) -0.20544(7) 0.1052(11) Uani 1 1 d . . .
H11G H -0.3140 -0.8830 -0.2077 0.126 Uiso 1 1 calc R . .
C12 C -0.1470(3) -0.7035(3) -0.19009(6) 0.0768(8) Uani 1 1 d . . .
H12G H -0.2257 -0.6255 -0.1823 0.092 Uiso 1 1 calc R . .
C13 C -0.0105(2) -0.2783(2) -0.12693(5) 0.0525(5) Uani 1 1 d . . .
H13A H 0.0258 -0.2032 -0.1423 0.063 Uiso 1 1 calc R . .
C14 C -0.0808(2) -0.2202(2) -0.09503(5) 0.0491(5) Uani 1 1 d . . .
H14A H -0.0889 -0.1065 -0.0890 0.059 Uiso 1 1 calc R . .
C15 C -0.0480(2) -0.5561(2) -0.11287(5) 0.0516(5) Uani 1 1 d . . .
H15A H -0.0358 -0.6697 -0.1184 0.062 Uiso 1 1 calc R . .
C16 C -0.1202(2) -0.4972(2) -0.08134(5) 0.0500(5) Uani 1 1 d . . .
H16A H -0.1569 -0.5726 -0.0661 0.060 Uiso 1 1 calc R . .
C17 C 0.0060(2) -0.4469(3) -0.13612(5) 0.0473(5) Uani 1 1 d . . .
C18 C -0.1391(2) -0.3293(2) -0.07195(5) 0.0429(5) Uani 1 1 d . . .
C19 C -0.2224(2) -0.2709(2) -0.03856(5) 0.0413(5) Uani 1 1 d . . .
C20 C -0.1393(2) -0.1754(2) -0.01076(5) 0.0490(5) Uani 1 1 d . . .
H20A H -0.0273 -0.1487 -0.0133 0.059 Uiso 1 1 calc R . .
C21 C -0.2123(2) -0.1143(2) 0.02169(5) 0.0499(5) Uani 1 1 d . . .
H21A H -0.1496 -0.0532 0.0402 0.060 Uiso 1 1 calc R . .
C22 C -0.3778(2) -0.1491(2) 0.02453(5) 0.0430(5) Uani 1 1 d . . .
C23 C -0.3952(2) -0.3131(2) -0.03452(5) 0.0389(5) Uani 1 1 d . . .
C24 C -0.5062(2) -0.4139(2) -0.05838(5) 0.0478(5) Uani 1 1 d . . .
H24A H -0.4683 -0.4627 -0.0799 0.057 Uiso 1 1 calc R . .
C25 C -0.6696(2) -0.4404(2) -0.05005(5) 0.0531(5) Uani 1 1 d . . .
H25A H -0.7389 -0.5081 -0.0662 0.064 Uiso 1 1 calc R . .
C26 C -0.7356(2) -0.3694(2) -0.01813(6) 0.0520(5) Uani 1 1 d . . .
H26A H -0.8462 -0.3892 -0.0130 0.062 Uiso 1 1 calc R . .
C27 C -0.6313(2) -0.2702(2) 0.00505(5) 0.0433(5) Uani 1 1 d . . .
C28 C -0.4654(2) -0.2467(2) -0.00332(5) 0.0394(5) Uani 1 1 d . . .
C29 C -0.6489(3) -0.1750(2) 0.04077(6) 0.0516(5) Uani 1 1 d . . .
C30 C -0.4514(3) -0.0114(3) 0.08545(5) 0.0618(6) Uani 1 1 d . . .
H30A H -0.5530 0.0419 0.0936 0.074 Uiso 1 1 calc R . .
H30B H -0.3712 0.0750 0.0820 0.074 Uiso 1 1 calc R . .
C31 C -0.3800(4) -0.1146(4) 0.11401(7) 0.1276(12) Uani 1 1 d . . .
H31A H -0.3521 -0.0443 0.1357 0.191 Uiso 1 1 calc R . .
H31B H -0.2806 -0.1695 0.1059 0.191 Uiso 1 1 calc R . .
H31C H -0.4617 -0.1960 0.1187 0.191 Uiso 1 1 calc R . .
O2 O -0.65860(16) -0.19510(17) 0.55732(4) 0.0650(4) Uani 1 1 d . . .
N3 N -0.9936(2) -1.1974(2) 0.33295(4) 0.0594(5) Uani 1 1 d . . .
N4 N -0.61495(18) -0.4792(2) 0.55190(4) 0.0496(4) Uani 1 1 d . . .
C32 C -1.4551(4) -1.0578(5) 0.28595(9) 0.1409(16) Uani 1 1 d . . .
H32A H -1.5587 -1.0263 0.2760 0.169 Uiso 1 1 calc R . .
C33 C -1.3413(5) -0.9406(4) 0.29971(8) 0.1362(14) Uani 1 1 d . . .
H33A H -1.3679 -0.8288 0.2994 0.163 Uiso 1 1 calc R . .
C34 C -1.1848(4) -0.9857(3) 0.31429(7) 0.0971(9) Uani 1 1 d . . .
H34A H -1.1054 -0.9047 0.3227 0.117 Uiso 1 1 calc R . .
C35 C -1.1485(3) -1.1516(3) 0.31608(5) 0.0592(6) Uani 1 1 d . . .
C36 C -1.2663(3) -1.2685(3) 0.30207(6) 0.0744(7) Uani 1 1 d . . .
H36A H -1.2435 -1.3808 0.3030 0.089 Uiso 1 1 calc R . .
C37 C -1.4184(3) -1.2199(5) 0.28666(8) 0.1107(12) Uani 1 1 d . . .
H37A H -1.4960 -1.2998 0.2767 0.133 Uiso 1 1 calc R . .
C38 C -0.8954(3) -1.3881(3) 0.28504(6) 0.0675(7) Uani 1 1 d . . .
H38A H -0.9268 -1.3126 0.2686 0.081 Uiso 1 1 calc R . .
C39 C -0.8268(3) -1.5373(4) 0.27327(7) 0.0890(9) Uani 1 1 d . . .
H39A H -0.8134 -1.5628 0.2488 0.107 Uiso 1 1 calc R . .
C40 C -0.7778(3) -1.6491(4) 0.29721(8) 0.0954(10) Uani 1 1 d . . .
H40A H -0.7316 -1.7501 0.2890 0.114 Uiso 1 1 calc R . .
C41 C -0.7974(3) -1.6113(3) 0.33314(7) 0.0875(8) Uani 1 1 d . . .
H41A H -0.7636 -1.6860 0.3496 0.105 Uiso 1 1 calc R . .
C42 C -0.8676(3) -1.4618(3) 0.34499(6) 0.0695(7) Uani 1 1 d . . .
H42A H -0.8809 -1.4368 0.3695 0.083 Uiso 1 1 calc R . .
C43 C -0.9180(2) -1.3497(3) 0.32129(5) 0.0511(5) Uani 1 1 d . . .
C44 C -0.9355(2) -1.1093(2) 0.36619(5) 0.0491(5) Uani 1 1 d . . .
C45 C -1.0484(2) -1.0447(2) 0.39044(5) 0.0540(6) Uani 1 1 d . . .
H45A H -1.1630 -1.0635 0.3855 0.065 Uiso 1 1 calc R . .
C46 C -0.9922(2) -0.9526(2) 0.42185(5) 0.0523(6) Uani 1 1 d . . .
H46A H -1.0701 -0.9093 0.4377 0.063 Uiso 1 1 calc R . .
C47 C -0.8225(2) -0.9232(2) 0.43036(5) 0.0439(5) Uani 1 1 d . . .
C48 C -0.7101(2) -0.9923(2) 0.40641(5) 0.0515(5) Uani 1 1 d . . .
H48A H -0.5953 -0.9769 0.4117 0.062 Uiso 1 1 calc R . .
C49 C -0.7655(2) -1.0840(2) 0.37463(5) 0.0544(6) Uani 1 1 d . . .
H49A H -0.6878 -1.1288 0.3589 0.065 Uiso 1 1 calc R . .
C50 C -0.9011(2) -0.5513(2) 0.44148(5) 0.0487(5) Uani 1 1 d . . .
H50A H -0.9460 -0.6059 0.4200 0.058 Uiso 1 1 calc R . .
C51 C -0.9275(2) -0.3840(3) 0.44868(5) 0.0532(5) Uani 1 1 d . . .
H51A H -0.9912 -0.3287 0.4319 0.064 Uiso 1 1 calc R . .
C52 C -0.8617(2) -0.2932(2) 0.48050(6) 0.0530(5) Uani 1 1 d . . .
H52A H -0.8819 -0.1802 0.4850 0.064 Uiso 1 1 calc R . .
C53 C -0.7671(2) -0.3773(2) 0.50443(5) 0.0442(5) Uani 1 1 d . . .
C54 C -0.7442(2) -0.5472(2) 0.49711(5) 0.0397(5) Uani 1 1 d . . .
C55 C -0.8067(2) -0.6417(2) 0.46615(5) 0.0398(5) Uani 1 1 d . . .
C56 C -0.7668(2) -0.8147(2) 0.46345(5) 0.0426(5) Uani 1 1 d . . .
C57 C -0.6777(2) -0.8751(2) 0.49186(5) 0.0504(5) Uani 1 1 d . . .
H57A H -0.6529 -0.9877 0.4901 0.061 Uiso 1 1 calc R . .
C58 C -0.6205(2) -0.7767(2) 0.52392(5) 0.0510(5) Uani 1 1 d . . .
H58A H -0.5631 -0.8237 0.5428 0.061 Uiso 1 1 calc R . .
C59 C -0.6529(2) -0.6121(2) 0.52582(5) 0.0426(5) Uani 1 1 d . . .
C60 C -0.6775(2) -0.3310(3) 0.54032(6) 0.0517(6) Uani 1 1 d . . .
C61 C -0.5234(2) -0.4892(3) 0.58637(5) 0.0619(6) Uani 1 1 d . . .
H61A H -0.4652 -0.3847 0.5934 0.074 Uiso 1 1 calc R . .
H61B H -0.4393 -0.5753 0.5838 0.074 Uiso 1 1 calc R . .
C62 C -0.6344(3) -0.5260(4) 0.61554(6) 0.1267(13) Uani 1 1 d . . .
H62A H -0.5672 -0.5347 0.6375 0.190 Uiso 1 1 calc R . .
H62B H -0.6932 -0.6289 0.6087 0.190 Uiso 1 1 calc R . .
H62C H -0.7142 -0.4382 0.6192 0.190 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C29 1.224(2) . ?
N1 C7 1.419(2) . ?
N1 C5 1.427(2) . ?
N1 C17 1.428(2) . ?
N2 C29 1.393(2) . ?
N2 C22 1.401(2) . ?
N2 C30 1.449(2) . ?
C1 C2 1.352(3) . ?
C1 C6 1.374(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.359(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.386(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.376(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.370(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.379(3) . ?
C7 C12 1.387(3) . ?
C8 C9 1.386(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.365(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.366(4) . ?
C10 H10H 0.9300 . ?
C11 C12 1.374(3) . ?
C11 H11G 0.9300 . ?
C12 H12G 0.9300 . ?
C13 C17 1.384(2) . ?
C13 C14 1.389(2) . ?
C13 H13A 0.9300 . ?
C14 C18 1.389(2) . ?
C14 H14A 0.9300 . ?
C15 C17 1.381(2) . ?
C15 C16 1.386(2) . ?
C15 H15A 0.9300 . ?
C16 C18 1.381(2) . ?
C16 H16A 0.9300 . ?
C18 C19 1.486(2) . ?
C19 C20 1.370(2) . ?
C19 C23 1.438(2) . ?
C20 C21 1.423(2) . ?
C20 H20A 0.9300 . ?
C21 C22 1.361(2) . ?
C21 H21A 0.9300 . ?
C22 C28 1.396(2) . ?
C23 C28 1.386(2) . ?
C23 C24 1.417(2) . ?
C24 C25 1.378(2) . ?
C24 H24A 0.9300 . ?
C25 C26 1.406(2) . ?
C25 H25A 0.9300 . ?
C26 C27 1.366(2) . ?
C26 H26A 0.9300 . ?
C27 C28 1.393(2) . ?
C27 C29 1.491(2) . ?
C30 C31 1.501(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O2 C60 1.222(2) . ?
N3 C43 1.416(2) . ?
N3 C35 1.417(2) . ?
N3 C44 1.424(2) . ?
N4 C60 1.396(3) . ?
N4 C59 1.401(2) . ?
N4 C61 1.449(2) . ?
C32 C37 1.346(4) . ?
C32 C33 1.355(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.394(3) . ?
C33 H33A 0.9300 . ?
C34 C35 1.381(3) . ?
C34 H34A 0.9300 . ?
C35 C36 1.376(3) . ?
C36 C37 1.384(3) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 C39 1.372(3) . ?
C38 C43 1.382(3) . ?
C38 H38A 0.9300 . ?
C39 C40 1.371(3) . ?
C39 H39A 0.9300 . ?
C40 C41 1.366(3) . ?
C40 H40A 0.9300 . ?
C41 C42 1.379(3) . ?
C41 H41A 0.9300 . ?
C42 C43 1.370(3) . ?
C42 H42A 0.9300 . ?
C44 C45 1.383(2) . ?
C44 C49 1.383(2) . ?
C45 C46 1.379(2) . ?
C45 H45A 0.9300 . ?
C46 C47 1.386(2) . ?
C46 H46A 0.9300 . ?
C47 C48 1.386(2) . ?
C47 C56 1.491(2) . ?
C48 C49 1.387(2) . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9300 . ?
C50 C51 1.374(2) . ?
C50 C55 1.412(2) . ?
C50 H50A 0.9300 . ?
C51 C52 1.409(2) . ?
C51 H51A 0.9300 . ?
C52 C53 1.366(3) . ?
C52 H52A 0.9300 . ?
C53 C54 1.391(2) . ?
C53 C60 1.495(3) . ?
C54 C55 1.390(2) . ?
C54 C59 1.402(2) . ?
C55 C56 1.432(2) . ?
C56 C57 1.369(2) . ?
C57 C58 1.424(2) . ?
C57 H57A 0.9300 . ?
C58 C59 1.353(2) . ?
C58 H58A 0.9300 . ?
C61 C62 1.495(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 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
C7 N1 C5 119.52(16) . . ?
C7 N1 C17 118.76(16) . . ?
C5 N1 C17 118.99(15) . . ?
C29 N2 C22 110.37(16) . . ?
C29 N2 C30 123.62(16) . . ?
C22 N2 C30 126.00(16) . . ?
C2 C1 C6 119.9(2) . . ?
C2 C1 H1A 120.0 . . ?
C6 C1 H1A 120.0 . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 C4 121.6(2) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 N1 121.11(19) . . ?
C4 C5 N1 119.92(19) . . ?
C5 C6 C1 121.3(2) . . ?
C5 C6 H6A 119.3 . . ?
C1 C6 H6A 119.3 . . ?
C8 C7 C12 118.8(2) . . ?
C8 C7 N1 121.4(2) . . ?
C12 C7 N1 119.8(2) . . ?
C7 C8 C9 120.0(2) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10H 120.1 . . ?
C11 C10 H10H 120.1 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11G 119.8 . . ?
C12 C11 H11G 119.8 . . ?
C11 C12 C7 120.5(2) . . ?
C11 C12 H12G 119.7 . . ?
C7 C12 H12G 119.7 . . ?
C17 C13 C14 120.58(19) . . ?
C17 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C18 C14 C13 121.04(18) . . ?
C18 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C17 C15 C16 120.33(18) . . ?
C17 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C18 C16 C15 121.68(19) . . ?
C18 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C15 C17 C13 118.71(18) . . ?
C15 C17 N1 120.75(18) . . ?
C13 C17 N1 120.53(18) . . ?
C16 C18 C14 117.63(17) . . ?
C16 C18 C19 120.18(17) . . ?
C14 C18 C19 122.18(17) . . ?
C20 C19 C23 117.65(16) . . ?
C20 C19 C18 121.86(16) . . ?
C23 C19 C18 120.49(15) . . ?
C19 C20 C21 124.56(17) . . ?
C19 C20 H20A 117.7 . . ?
C21 C20 H20A 117.7 . . ?
C22 C21 C20 117.18(17) . . ?
C22 C21 H21A 121.4 . . ?
C20 C21 H21A 121.4 . . ?
C21 C22 C28 119.44(17) . . ?
C21 C22 N2 133.22(17) . . ?
C28 C22 N2 107.33(16) . . ?
C28 C23 C24 114.51(16) . . ?
C28 C23 C19 116.71(16) . . ?
C24 C23 C19 128.78(16) . . ?
C25 C24 C23 120.82(17) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 122.64(17) . . ?
C24 C25 H25A 118.7 . . ?
C26 C25 H25A 118.7 . . ?
C27 C26 C25 117.48(18) . . ?
C27 C26 H26A 121.3 . . ?
C25 C26 H26A 121.3 . . ?
C26 C27 C28 119.42(18) . . ?
C26 C27 C29 134.71(18) . . ?
C28 C27 C29 105.85(16) . . ?
C23 C28 C27 125.12(17) . . ?
C23 C28 C22 124.35(16) . . ?
C27 C28 C22 110.52(16) . . ?
O1 C29 N2 124.45(19) . . ?
O1 C29 C27 129.67(19) . . ?
N2 C29 C27 105.88(16) . . ?
N2 C30 C31 112.88(18) . . ?
N2 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
N2 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C43 N3 C35 119.77(16) . . ?
C43 N3 C44 119.75(16) . . ?
C35 N3 C44 119.02(16) . . ?
C60 N4 C59 110.63(16) . . ?
C60 N4 C61 123.25(17) . . ?
C59 N4 C61 126.11(18) . . ?
C37 C32 C33 120.0(3) . . ?
C37 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C32 C33 C34 120.7(3) . . ?
C32 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C36 C35 C34 118.8(2) . . ?
C36 C35 N3 121.7(2) . . ?
C34 C35 N3 119.5(2) . . ?
C35 C36 C37 120.4(3) . . ?
C35 C36 H36A 119.8 . . ?
C37 C36 H36A 119.8 . . ?
C32 C37 C36 120.6(3) . . ?
C32 C37 H37A 119.7 . . ?
C36 C37 H37A 119.7 . . ?
C39 C38 C43 120.1(2) . . ?
C39 C38 H38A 119.9 . . ?
C43 C38 H38A 119.9 . . ?
C40 C39 C38 120.7(2) . . ?
C40 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C41 C40 C39 119.6(2) . . ?
C41 C40 H40A 120.2 . . ?
C39 C40 H40A 120.2 . . ?
C40 C41 C42 119.8(3) . . ?
C40 C41 H41A 120.1 . . ?
C42 C41 H41A 120.1 . . ?
C43 C42 C41 121.1(2) . . ?
C43 C42 H42A 119.5 . . ?
C41 C42 H42A 119.5 . . ?
C42 C43 C38 118.7(2) . . ?
C42 C43 N3 121.74(19) . . ?
C38 C43 N3 119.6(2) . . ?
C45 C44 C49 118.65(18) . . ?
C45 C44 N3 120.55(17) . . ?
C49 C44 N3 120.79(17) . . ?
C46 C45 C44 120.48(18) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C45 C46 C47 121.60(17) . . ?
C45 C46 H46A 119.2 . . ?
C47 C46 H46A 119.2 . . ?
C46 C47 C48 117.53(17) . . ?
C46 C47 C56 120.14(16) . . ?
C48 C47 C56 122.28(16) . . ?
C47 C48 C49 121.24(17) . . ?
C47 C48 H48A 119.4 . . ?
C49 C48 H48A 119.4 . . ?
C44 C49 C48 120.45(17) . . ?
C44 C49 H49A 119.8 . . ?
C48 C49 H49A 119.8 . . ?
C51 C50 C55 121.09(18) . . ?
C51 C50 H50A 119.5 . . ?
C55 C50 H50A 119.5 . . ?
C50 C51 C52 122.51(19) . . ?
C50 C51 H51A 118.7 . . ?
C52 C51 H51A 118.7 . . ?
C53 C52 C51 117.46(18) . . ?
C53 C52 H52A 121.3 . . ?
C51 C52 H52A 121.3 . . ?
C52 C53 C54 119.39(18) . . ?
C52 C53 C60 134.69(19) . . ?
C54 C53 C60 105.89(18) . . ?
C55 C54 C53 125.07(18) . . ?
C55 C54 C59 124.22(18) . . ?
C53 C54 C59 110.69(17) . . ?
C54 C55 C50 114.45(17) . . ?
C54 C55 C56 116.49(17) . . ?
C50 C55 C56 129.05(17) . . ?
C57 C56 C55 118.10(17) . . ?
C57 C56 C47 122.07(18) . . ?
C55 C56 C47 119.83(17) . . ?
C56 C57 C58 124.28(18) . . ?
C56 C57 H57A 117.9 . . ?
C58 C57 H57A 117.9 . . ?
C59 C58 C57 117.47(18) . . ?
C59 C58 H58A 121.3 . . ?
C57 C58 H58A 121.3 . . ?
C58 C59 N4 133.62(19) . . ?
C58 C59 C54 119.34(17) . . ?
N4 C59 C54 107.04(17) . . ?
O2 C60 N4 124.5(2) . . ?
O2 C60 C53 129.8(2) . . ?
N4 C60 C53 105.69(17) . . ?
N4 C61 C62 112.96(17) . . ?
N4 C61 H61A 109.0 . . ?
C62 C61 H61A 109.0 . . ?
N4 C61 H61B 109.0 . . ?
C62 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
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 . . ?

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 -0.3(5) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C3 C4 C5 N1 -177.8(2) . . . . ?
C7 N1 C5 C6 -125.7(2) . . . . ?
C17 N1 C5 C6 35.3(3) . . . . ?
C7 N1 C5 C4 52.8(3) . . . . ?
C17 N1 C5 C4 -146.2(2) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
N1 C5 C6 C1 178.4(2) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
C5 N1 C7 C8 28.5(3) . . . . ?
C17 N1 C7 C8 -132.6(2) . . . . ?
C5 N1 C7 C12 -152.0(2) . . . . ?
C17 N1 C7 C12 46.9(3) . . . . ?
C12 C7 C8 C9 -0.9(4) . . . . ?
N1 C7 C8 C9 178.6(2) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C10 C11 C12 C7 -0.9(4) . . . . ?
C8 C7 C12 C11 1.5(4) . . . . ?
N1 C7 C12 C11 -178.0(2) . . . . ?
C17 C13 C14 C18 -1.3(3) . . . . ?
C17 C15 C16 C18 -0.6(3) . . . . ?
C16 C15 C17 C13 1.3(3) . . . . ?
C16 C15 C17 N1 -178.05(17) . . . . ?
C14 C13 C17 C15 -0.3(3) . . . . ?
C14 C13 C17 N1 178.98(17) . . . . ?
C7 N1 C17 C15 28.7(3) . . . . ?
C5 N1 C17 C15 -132.5(2) . . . . ?
C7 N1 C17 C13 -150.65(19) . . . . ?
C5 N1 C17 C13 48.2(3) . . . . ?
C15 C16 C18 C14 -0.9(3) . . . . ?
C15 C16 C18 C19 177.91(17) . . . . ?
C13 C14 C18 C16 1.9(3) . . . . ?
C13 C14 C18 C19 -176.94(17) . . . . ?
C16 C18 C19 C20 117.8(2) . . . . ?
C14 C18 C19 C20 -63.5(3) . . . . ?
C16 C18 C19 C23 -62.5(2) . . . . ?
C14 C18 C19 C23 116.3(2) . . . . ?
C23 C19 C20 C21 -0.4(3) . . . . ?
C18 C19 C20 C21 179.37(18) . . . . ?
C19 C20 C21 C22 -2.3(3) . . . . ?
C20 C21 C22 C28 2.4(3) . . . . ?
C20 C21 C22 N2 -178.27(19) . . . . ?
C29 N2 C22 C21 179.8(2) . . . . ?
C30 N2 C22 C21 -1.1(3) . . . . ?
C29 N2 C22 C28 -0.9(2) . . . . ?
C30 N2 C22 C28 178.21(17) . . . . ?
C20 C19 C23 C28 2.9(3) . . . . ?
C18 C19 C23 C28 -176.90(17) . . . . ?
C20 C19 C23 C24 -177.50(18) . . . . ?
C18 C19 C23 C24 2.7(3) . . . . ?
C28 C23 C24 C25 -0.1(3) . . . . ?
C19 C23 C24 C25 -179.74(18) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C25 C26 C27 C28 -1.4(3) . . . . ?
C25 C26 C27 C29 -179.3(2) . . . . ?
C24 C23 C28 C27 -1.1(3) . . . . ?
C19 C23 C28 C27 178.54(17) . . . . ?
C24 C23 C28 C22 177.48(17) . . . . ?
C19 C23 C28 C22 -2.8(3) . . . . ?
C26 C27 C28 C23 1.9(3) . . . . ?
C29 C27 C28 C23 -179.56(17) . . . . ?
C26 C27 C28 C22 -176.85(17) . . . . ?
C29 C27 C28 C22 1.7(2) . . . . ?
C21 C22 C28 C23 0.1(3) . . . . ?
N2 C22 C28 C23 -179.35(17) . . . . ?
C21 C22 C28 C27 178.89(17) . . . . ?
N2 C22 C28 C27 -0.6(2) . . . . ?
C22 N2 C29 O1 -177.72(18) . . . . ?
C30 N2 C29 O1 3.2(3) . . . . ?
C22 N2 C29 C27 1.9(2) . . . . ?
C30 N2 C29 C27 -177.26(17) . . . . ?
C26 C27 C29 O1 -4.4(4) . . . . ?
C28 C27 C29 O1 177.4(2) . . . . ?
C26 C27 C29 N2 176.0(2) . . . . ?
C28 C27 C29 N2 -2.1(2) . . . . ?
C29 N2 C30 C31 94.1(3) . . . . ?
C22 N2 C30 C31 -84.9(3) . . . . ?
C37 C32 C33 C34 0.8(6) . . . . ?
C32 C33 C34 C35 -2.8(5) . . . . ?
C33 C34 C35 C36 2.5(4) . . . . ?
C33 C34 C35 N3 -176.0(3) . . . . ?
C43 N3 C35 C36 31.4(3) . . . . ?
C44 N3 C35 C36 -134.8(2) . . . . ?
C43 N3 C35 C34 -150.2(2) . . . . ?
C44 N3 C35 C34 43.6(3) . . . . ?
C34 C35 C36 C37 -0.3(4) . . . . ?
N3 C35 C36 C37 178.1(2) . . . . ?
C33 C32 C37 C36 1.4(6) . . . . ?
C35 C36 C37 C32 -1.6(5) . . . . ?
C43 C38 C39 C40 -0.9(4) . . . . ?
C38 C39 C40 C41 -0.1(4) . . . . ?
C39 C40 C41 C42 0.6(4) . . . . ?
C40 C41 C42 C43 -0.1(4) . . . . ?
C41 C42 C43 C38 -0.8(3) . . . . ?
C41 C42 C43 N3 178.6(2) . . . . ?
C39 C38 C43 C42 1.3(3) . . . . ?
C39 C38 C43 N3 -178.1(2) . . . . ?
C35 N3 C43 C42 -128.3(2) . . . . ?
C44 N3 C43 C42 37.8(3) . . . . ?
C35 N3 C43 C38 51.1(3) . . . . ?
C44 N3 C43 C38 -142.84(19) . . . . ?
C43 N3 C44 C45 -134.1(2) . . . . ?
C35 N3 C44 C45 32.0(3) . . . . ?
C43 N3 C44 C49 47.0(3) . . . . ?
C35 N3 C44 C49 -146.8(2) . . . . ?
C49 C44 C45 C46 2.0(3) . . . . ?
N3 C44 C45 C46 -176.92(18) . . . . ?
C44 C45 C46 C47 -0.7(3) . . . . ?
C45 C46 C47 C48 -1.2(3) . . . . ?
C45 C46 C47 C56 176.33(18) . . . . ?
C46 C47 C48 C49 1.6(3) . . . . ?
C56 C47 C48 C49 -175.79(19) . . . . ?
C45 C44 C49 C48 -1.5(3) . . . . ?
N3 C44 C49 C48 177.40(18) . . . . ?
C47 C48 C49 C44 -0.3(3) . . . . ?
C55 C50 C51 C52 0.7(3) . . . . ?
C50 C51 C52 C53 0.7(3) . . . . ?
C51 C52 C53 C54 -1.9(3) . . . . ?
C51 C52 C53 C60 -179.52(18) . . . . ?
C52 C53 C54 C55 2.0(3) . . . . ?
C60 C53 C54 C55 -179.76(16) . . . . ?
C52 C53 C54 C59 -176.27(16) . . . . ?
C60 C53 C54 C59 2.0(2) . . . . ?
C53 C54 C55 C50 -0.6(3) . . . . ?
C59 C54 C55 C50 177.39(16) . . . . ?
C53 C54 C55 C56 178.99(16) . . . . ?
C59 C54 C55 C56 -3.0(3) . . . . ?
C51 C50 C55 C54 -0.7(3) . . . . ?
C51 C50 C55 C56 179.75(18) . . . . ?
C54 C55 C56 C57 2.9(2) . . . . ?
C50 C55 C56 C57 -177.56(18) . . . . ?
C54 C55 C56 C47 -177.23(15) . . . . ?
C50 C55 C56 C47 2.3(3) . . . . ?
C46 C47 C56 C57 114.0(2) . . . . ?
C48 C47 C56 C57 -68.6(3) . . . . ?
C46 C47 C56 C55 -65.8(2) . . . . ?
C48 C47 C56 C55 111.5(2) . . . . ?
C55 C56 C57 C58 -0.6(3) . . . . ?
C47 C56 C57 C58 179.51(17) . . . . ?
C56 C57 C58 C59 -1.9(3) . . . . ?
C57 C58 C59 N4 -178.66(18) . . . . ?
C57 C58 C59 C54 1.9(3) . . . . ?
C60 N4 C59 C58 179.6(2) . . . . ?
C61 N4 C59 C58 -0.3(3) . . . . ?
C60 N4 C59 C54 -0.9(2) . . . . ?
C61 N4 C59 C54 179.28(16) . . . . ?
C55 C54 C59 C58 0.6(3) . . . . ?
C53 C54 C59 C58 178.84(17) . . . . ?
C55 C54 C59 N4 -179.05(16) . . . . ?
C53 C54 C59 N4 -0.8(2) . . . . ?
C59 N4 C60 O2 -177.96(17) . . . . ?
C61 N4 C60 O2 1.9(3) . . . . ?
C59 N4 C60 C53 2.0(2) . . . . ?
C61 N4 C60 C53 -178.11(15) . . . . ?
C52 C53 C60 O2 -4.6(4) . . . . ?
C54 C53 C60 O2 177.57(19) . . . . ?
C52 C53 C60 N4 175.4(2) . . . . ?
C54 C53 C60 N4 -2.42(19) . . . . ?
C60 N4 C61 C62 92.3(3) . . . . ?
C59 N4 C61 C62 -87.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.037
####################################################################### 
# 
# 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_t_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc25v6mw
_database_code_depnum_ccdc_archive 'CCDC 2021188'
loop_
_audit_author_name
_audit_author_address
'Fuqing Yu'
;NCU
China
;
_audit_update_record             
;
2020-08-04 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H37 N3 O'
_chemical_formula_weight         683.82

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                   10.0051(3)
_cell_length_b                   12.2367(4)
_cell_length_c                   16.1149(4)
_cell_angle_alpha                91.844(2)
_cell_angle_beta                 94.647(2)
_cell_angle_gamma                110.251(3)
_cell_volume                     1841.07(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5443
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      19.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      1.234
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720.0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ' sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34118
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6483
_reflns_number_gt                5350
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6483
_refine_ls_number_parameters     479
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0801
_refine_ls_wR_factor_ref         0.2809
_refine_ls_wR_factor_gt          0.2739
_refine_ls_goodness_of_fit_ref   2.128
_refine_ls_restrained_S_all      2.128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C38 C 0.9325(3) 0.4019(2) 0.35955(16) 0.0432(6) Uani 1 1 d . . .
C47 C 0.9846(3) 0.5435(2) 0.24738(16) 0.0410(6) Uani 1 1 d . . .
C24 C 0.9324(3) 0.6251(2) 0.20027(15) 0.0427(6) Uani 1 1 d . . .
C37 C 0.8971(3) 0.4750(2) 0.30491(16) 0.0406(6) Uani 1 1 d . . .
H37 H 0.8064 0.4796 0.3062 0.049 Uiso 1 1 calc R . .
N2 N 0.7765(3) 0.86060(18) 0.07323(14) 0.0526(6) Uani 1 1 d . . .
C23 C 1.0154(3) 0.7439(2) 0.19928(16) 0.0448(6) Uani 1 1 d . . .
H23 H 1.1071 0.7718 0.2269 0.054 Uiso 1 1 calc R . .
C16 C 0.8341(3) 0.3408(2) 0.42039(17) 0.0463(7) Uani 1 1 d . . .
C21 C 0.8273(3) 0.7822(2) 0.11647(16) 0.0445(6) Uani 1 1 d . . .
C22 C 0.9635(3) 0.8196(2) 0.15834(16) 0.0467(7) Uani 1 1 d . . .
H22 H 1.0210 0.8978 0.1587 0.056 Uiso 1 1 calc R . .
C44 C 1.1541(3) 0.4570(2) 0.3006(2) 0.0535(7) Uani 1 1 d . . .
C17 C 0.8827(3) 0.3438(2) 0.50463(17) 0.0496(7) Uani 1 1 d . . .
H17 H 0.9778 0.3870 0.5223 0.059 Uiso 1 1 calc R . .
C19 C 0.7952(3) 0.5892(2) 0.15953(17) 0.0496(7) Uani 1 1 d . . .
H19 H 0.7368 0.5114 0.1602 0.060 Uiso 1 1 calc R . .
C30 C 0.6574(3) 0.8206(2) 0.01091(17) 0.0454(6) Uani 1 1 d . . .
C39 C 1.0698(3) 0.3927(2) 0.35694(18) 0.0488(7) Uani 1 1 d . . .
C45 C 1.1176(3) 0.5319(2) 0.24470(18) 0.0505(7) Uani 1 1 d . . .
C14 C 0.5997(3) 0.2205(3) 0.45479(19) 0.0566(7) Uani 1 1 d . . .
H14 H 0.5037 0.1795 0.4376 0.068 Uiso 1 1 calc R . .
C31 C 0.8318(3) 0.9818(2) 0.09802(18) 0.0498(7) Uani 1 1 d . . .
C36 C 0.8828(3) 1.0621(2) 0.0393(2) 0.0536(7) Uani 1 1 d . . .
H36 H 0.8800 1.0369 -0.0161 0.064 Uiso 1 1 calc R . .
C13 C 0.6513(3) 0.2216(2) 0.53807(18) 0.0538(7) Uani 1 1 d . . .
C20 C 0.7422(3) 0.6646(2) 0.11818(18) 0.0512(7) Uani 1 1 d . . .
H20 H 0.6498 0.6373 0.0914 0.061 Uiso 1 1 calc R . .
C15 C 0.6888(3) 0.2791(2) 0.39826(18) 0.0513(7) Uani 1 1 d . . .
H15 H 0.6515 0.2778 0.3433 0.062 Uiso 1 1 calc R . .
C18 C 0.7954(3) 0.2856(2) 0.56179(17) 0.0536(7) Uani 1 1 d . . .
H18 H 0.8321 0.2887 0.6170 0.064 Uiso 1 1 calc R . .
N1 N 0.5628(3) 0.1579(2) 0.59631(18) 0.0684(8) Uani 1 1 d . . .
N3 N 1.2347(3) 0.5783(2) 0.19927(19) 0.0722(8) Uani 1 1 d . . .
C7 C 0.6130(3) 0.0904(3) 0.65237(19) 0.0596(8) Uani 1 1 d . . .
C40 C 1.1307(4) 0.3204(3) 0.4045(2) 0.0681(9) Uani 1 1 d . . .
H40 H 1.0770 0.2730 0.4428 0.082 Uiso 1 1 calc R . .
C29 C 0.5463(3) 0.8620(2) 0.0142(2) 0.0643(8) Uani 1 1 d . . .
H29 H 0.5481 0.9148 0.0575 0.077 Uiso 1 1 calc R . .
C26 C 0.5361(4) 0.7034(3) -0.1114(2) 0.0730(10) Uani 1 1 d . . .
H26 H 0.5329 0.6489 -0.1537 0.088 Uiso 1 1 calc R . .
C25 C 0.6506(3) 0.7412(2) -0.05328(19) 0.0569(8) Uani 1 1 d . . .
H25 H 0.7255 0.7133 -0.0568 0.068 Uiso 1 1 calc R . .
C43 C 1.2909(3) 0.4563(3) 0.2891(2) 0.0659(9) Uani 1 1 d . . .
C12 C 0.7067(4) 0.0386(3) 0.6304(2) 0.0669(9) Uani 1 1 d . . .
H12 H 0.7396 0.0482 0.5779 0.080 Uiso 1 1 calc R . .
C6 C 0.4231(4) 0.1617(3) 0.6001(2) 0.0683(9) Uani 1 1 d . . .
C35 C 0.9381(3) 1.1799(3) 0.0632(3) 0.0682(9) Uani 1 1 d . . .
H35 H 0.9725 1.2335 0.0235 0.082 Uiso 1 1 calc R . .
O1 O 1.4541(3) 0.5552(3) 0.1927(2) 0.1159(11) Uani 1 1 d . . .
C42 C 1.3453(4) 0.3877(3) 0.3365(3) 0.0840(10) Uani 1 1 d U . .
H42 H 1.4362 0.3862 0.3298 0.101 Uiso 1 1 calc R . .
C27 C 0.4230(4) 0.7447(3) -0.1086(2) 0.0732(10) Uani 1 1 d . . .
H27 H 0.3439 0.7178 -0.1481 0.088 Uiso 1 1 calc R . .
C32 C 0.8361(4) 1.0202(3) 0.1802(2) 0.0720(9) Uani 1 1 d . . .
H32 H 0.8016 0.9669 0.2201 0.086 Uiso 1 1 calc R . .
C41 C 1.2628(4) 0.3195(3) 0.3952(2) 0.0831(10) Uani 1 1 d U . .
H41 H 1.2997 0.2734 0.4280 0.100 Uiso 1 1 calc R . .
C28 C 0.4315(3) 0.8249(3) -0.0471(3) 0.0749(10) Uani 1 1 d . . .
H28 H 0.3590 0.8559 -0.0457 0.090 Uiso 1 1 calc R . .
C34 C 0.9431(4) 1.2183(3) 0.1435(3) 0.0835(12) Uani 1 1 d . . .
H34 H 0.9807 1.2978 0.1588 0.100 Uiso 1 1 calc R . .
C11 C 0.7538(4) -0.0287(3) 0.6858(3) 0.0825(11) Uani 1 1 d . . .
H11 H 0.8189 -0.0626 0.6704 0.099 Uiso 1 1 calc R . .
C48 C 1.2386(5) 0.6344(3) 0.1211(3) 0.0852(12) Uani 1 1 d . . .
H48A H 1.3373 0.6779 0.1126 0.102 Uiso 1 1 calc R . .
H48B H 1.1888 0.6896 0.1245 0.102 Uiso 1 1 calc R . .
C5 C 0.3049(4) 0.0581(4) 0.5938(2) 0.0858(11) Uani 1 1 d . . .
H5 H 0.3192 -0.0124 0.5856 0.103 Uiso 1 1 calc R . .
C9 C 0.6121(5) 0.0073(5) 0.7844(3) 0.1076(16) Uani 1 1 d . . .
H9 H 0.5790 -0.0033 0.8368 0.129 Uiso 1 1 calc R . .
C8 C 0.5660(4) 0.0749(4) 0.7317(2) 0.0889(12) Uani 1 1 d . . .
H8 H 0.5035 0.1106 0.7487 0.107 Uiso 1 1 calc R . .
C33 C 0.8921(5) 1.1389(3) 0.2026(3) 0.0930(13) Uani 1 1 d . . .
H33 H 0.8954 1.1652 0.2578 0.112 Uiso 1 1 calc R . .
C46 C 1.3461(4) 0.5335(3) 0.2232(2) 0.0766(10) Uani 1 1 d . . .
C10 C 0.7043(5) -0.0446(4) 0.7627(3) 0.0986(15) Uani 1 1 d . . .
H10 H 0.7337 -0.0906 0.7995 0.118 Uiso 1 1 calc R . .
C3 C 0.1502(7) 0.1574(8) 0.6113(3) 0.128(2) Uani 1 1 d . . .
H3 H 0.0574 0.1552 0.6165 0.153 Uiso 1 1 calc R . .
C4 C 0.1697(5) 0.0571(6) 0.5994(3) 0.1104(16) Uani 1 1 d . . .
H4 H 0.0925 -0.0130 0.5948 0.133 Uiso 1 1 calc R . .
C49 C 1.1734(9) 0.5518(5) 0.0500(3) 0.163(3) Uani 1 1 d . . .
H49A H 1.2262 0.5002 0.0440 0.244 Uiso 1 1 calc R . .
H49B H 1.1746 0.5933 0.0004 0.244 Uiso 1 1 calc R . .
H49C H 1.0762 0.5072 0.0586 0.244 Uiso 1 1 calc R . .
C2 C 0.2584(8) 0.2662(7) 0.6168(3) 0.137(2) Uani 1 1 d . . .
H2 H 0.2402 0.3351 0.6246 0.165 Uiso 1 1 calc R . .
C1 C 0.4044(6) 0.2654(5) 0.6095(3) 0.1057(14) Uani 1 1 d . . .
H1 H 0.4819 0.3349 0.6113 0.127 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C38 C37 1.386(3) . ?
C38 C39 1.420(4) . ?
C38 C16 1.478(4) . ?
C47 C45 1.390(4) . ?
C47 C37 1.415(3) . ?
C47 C24 1.481(4) . ?
C24 C19 1.388(4) . ?
C24 C23 1.404(3) . ?
C37 H37 0.9300 . ?
N2 C21 1.410(3) . ?
N2 C31 1.422(3) . ?
N2 C30 1.428(3) . ?
C23 C22 1.371(4) . ?
C23 H23 0.9300 . ?
C16 C15 1.396(4) . ?
C16 C17 1.399(4) . ?
C21 C22 1.386(4) . ?
C21 C20 1.397(4) . ?
C22 H22 0.9300 . ?
C44 C39 1.366(4) . ?
C44 C43 1.399(4) . ?
C44 C45 1.420(4) . ?
C17 C18 1.364(4) . ?
C17 H17 0.9300 . ?
C19 C20 1.377(4) . ?
C19 H19 0.9300 . ?
C30 C25 1.377(4) . ?
C30 C29 1.376(4) . ?
C39 C40 1.443(4) . ?
C45 N3 1.391(4) . ?
C14 C15 1.367(4) . ?
C14 C13 1.396(4) . ?
C14 H14 0.9300 . ?
C31 C32 1.384(4) . ?
C31 C36 1.382(4) . ?
C36 C35 1.382(4) . ?
C36 H36 0.9300 . ?
C13 C18 1.396(4) . ?
C13 N1 1.405(4) . ?
C20 H20 0.9300 . ?
C15 H15 0.9300 . ?
C18 H18 0.9300 . ?
N1 C6 1.421(4) . ?
N1 C7 1.418(4) . ?
N3 C46 1.435(5) . ?
N3 C48 1.451(5) . ?
C7 C8 1.394(5) . ?
C7 C12 1.363(5) . ?
C40 C41 1.346(5) . ?
C40 H40 0.9300 . ?
C29 C28 1.389(5) . ?
C29 H29 0.9300 . ?
C26 C25 1.354(4) . ?
C26 C27 1.393(5) . ?
C26 H26 0.9300 . ?
C25 H25 0.9300 . ?
C43 C42 1.369(5) . ?
C43 C46 1.457(5) . ?
C12 C11 1.394(5) . ?
C12 H12 0.9300 . ?
C6 C1 1.351(6) . ?
C6 C5 1.396(5) . ?
C35 C34 1.353(6) . ?
C35 H35 0.9300 . ?
O1 C46 1.174(4) . ?
C42 C41 1.406(5) . ?
C42 H42 0.9300 . ?
C27 C28 1.348(5) . ?
C27 H27 0.9300 . ?
C32 C33 1.387(5) . ?
C32 H32 0.9300 . ?
C41 H41 0.9300 . ?
C28 H28 0.9300 . ?
C34 C33 1.380(6) . ?
C34 H34 0.9300 . ?
C11 C10 1.366(6) . ?
C11 H11 0.9300 . ?
C48 C49 1.452(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C5 C4 1.359(6) . ?
C5 H5 0.9300 . ?
C9 C10 1.348(7) . ?
C9 C8 1.365(6) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C33 H33 0.9300 . ?
C10 H10 0.9300 . ?
C3 C4 1.318(8) . ?
C3 C2 1.390(9) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C2 C1 1.478(8) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C37 C38 C39 117.0(2) . . ?
C37 C38 C16 121.2(2) . . ?
C39 C38 C16 121.7(2) . . ?
C45 C47 C37 115.4(2) . . ?
C45 C47 C24 126.1(2) . . ?
C37 C47 C24 118.4(2) . . ?
C19 C24 C23 116.7(2) . . ?
C19 C24 C47 121.4(2) . . ?
C23 C24 C47 121.7(2) . . ?
C38 C37 C47 126.7(2) . . ?
C38 C37 H37 116.6 . . ?
C47 C37 H37 116.6 . . ?
C21 N2 C31 120.2(2) . . ?
C21 N2 C30 121.64(19) . . ?
C31 N2 C30 117.7(2) . . ?
C22 C23 C24 121.2(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C15 C16 C17 116.3(3) . . ?
C15 C16 C38 122.7(2) . . ?
C17 C16 C38 121.0(2) . . ?
C22 C21 N2 120.8(2) . . ?
C22 C21 C20 118.1(2) . . ?
N2 C21 C20 121.1(2) . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C39 C44 C43 123.9(3) . . ?
C39 C44 C45 126.2(3) . . ?
C43 C44 C45 109.9(3) . . ?
C18 C17 C16 122.3(3) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C20 C19 C24 122.4(2) . . ?
C20 C19 H19 118.8 . . ?
C24 C19 H19 118.8 . . ?
C25 C30 C29 118.6(3) . . ?
C25 C30 N2 121.6(2) . . ?
C29 C30 N2 119.8(2) . . ?
C44 C39 C38 116.6(2) . . ?
C44 C39 C40 115.2(3) . . ?
C38 C39 C40 128.2(3) . . ?
C47 C45 N3 135.7(3) . . ?
C47 C45 C44 117.9(2) . . ?
N3 C45 C44 106.3(3) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C32 C31 C36 119.6(3) . . ?
C32 C31 N2 120.8(3) . . ?
C36 C31 N2 119.6(2) . . ?
C35 C36 C31 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C18 C13 C14 118.0(3) . . ?
C18 C13 N1 120.5(3) . . ?
C14 C13 N1 121.5(3) . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C15 C14 122.1(3) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C6 N1 C7 119.5(3) . . ?
C6 N1 C13 120.3(3) . . ?
C7 N1 C13 120.2(2) . . ?
C45 N3 C46 111.2(3) . . ?
C45 N3 C48 127.7(3) . . ?
C46 N3 C48 118.6(3) . . ?
C8 C7 C12 118.3(3) . . ?
C8 C7 N1 120.3(3) . . ?
C12 C7 N1 121.4(3) . . ?
C41 C40 C39 122.0(3) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C25 C26 C27 121.1(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C25 C30 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C30 C25 H25 119.6 . . ?
C42 C43 C44 119.0(3) . . ?
C42 C43 C46 133.0(3) . . ?
C44 C43 C46 108.0(3) . . ?
C7 C12 C11 120.8(4) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C1 C6 N1 120.1(4) . . ?
C1 C6 C5 119.9(4) . . ?
N1 C6 C5 120.0(3) . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C43 C42 C41 119.5(3) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C28 C27 C26 118.1(3) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C31 C32 C33 119.4(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C40 C41 C42 120.5(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C27 C28 C29 121.4(3) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N3 C48 C49 112.7(4) . . ?
N3 C48 H48A 109.0 . . ?
C49 C48 H48A 109.0 . . ?
N3 C48 H48B 109.0 . . ?
C49 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C4 C5 C6 122.2(5) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C10 C9 C8 122.1(4) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C7 C8 C9 119.7(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
O1 C46 N3 125.2(4) . . ?
O1 C46 C43 130.2(4) . . ?
N3 C46 C43 104.5(3) . . ?
C9 C10 C11 119.1(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C4 C3 C2 124.7(6) . . ?
C4 C3 H3 117.7 . . ?
C2 C3 H3 117.7 . . ?
C3 C4 C5 118.6(6) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C3 C2 C1 115.8(5) . . ?
C3 C2 H2 122.1 . . ?
C1 C2 H2 122.1 . . ?
C6 C1 C2 118.8(5) . . ?
C6 C1 H1 120.6 . . ?
C2 C1 H1 120.6 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.050
