# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ga_90305a_a
_database_code_depnum_ccdc_archive 'CCDC 1903215'
loop_
_audit_author_name
_audit_author_address
'Jian Li'
;Shanghai university
China
;
_audit_update_record             
;
2019-03-14 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H34 N2 O5'
_chemical_formula_weight         598.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.1019(12)
_cell_length_b                   25.379(3)
_cell_length_c                   12.2790(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.347(9)
_cell_angle_gamma                90
_cell_volume                     3145.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      3.48
_cell_measurement_theta_max      54.92

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.429
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25232
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.481
_diffrn_reflns_theta_max         54.889
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5937
_reflns_number_gt                5239
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+0.9418P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5937
_refine_ls_number_parameters     411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.78217(11) 0.28123(4) 0.73878(8) 0.0251(2) Uani 1 1 d . . . . .
N2 N 0.54558(11) 0.35340(4) 0.72635(8) 0.0275(2) Uani 1 1 d . . . . .
O1 O 0.74582(9) 0.19850(4) 0.67697(7) 0.0316(2) Uani 1 1 d . . . . .
O2 O 0.71092(9) 0.41495(3) 0.77634(7) 0.0273(2) Uani 1 1 d . . . . .
O3 O 0.67543(11) 0.09788(4) 0.78674(8) 0.0391(3) Uani 1 1 d . . . . .
O4 O 1.10087(10) 0.31327(4) 0.38258(8) 0.0379(2) Uani 1 1 d . . . . .
O5 O 0.15524(10) 0.47533(4) 0.51502(9) 0.0421(3) Uani 1 1 d . . . . .
C1 C 0.72150(13) 0.23303(5) 0.74334(10) 0.0249(3) Uani 1 1 d . . . . .
C2 C 0.62402(13) 0.22338(5) 0.82951(10) 0.0269(3) Uani 1 1 d . . . . .
C3 C 0.59683(15) 0.26668(5) 0.90935(11) 0.0341(3) Uani 1 1 d . . . . .
H3A H 0.577101 0.251032 0.980736 0.041 Uiso 1 1 calc R U . . .
H3B H 0.518136 0.286958 0.883044 0.041 Uiso 1 1 calc R U . . .
C4 C 0.71433(15) 0.30342(5) 0.92331(10) 0.0337(3) Uani 1 1 d . . . . .
H4A H 0.788988 0.284199 0.959822 0.040 Uiso 1 1 calc R U . . .
H4B H 0.690491 0.333108 0.970985 0.040 Uiso 1 1 calc R U . . .
C5 C 0.75921(13) 0.32539(5) 0.81410(10) 0.0269(3) Uani 1 1 d . . . . .
C6 C 0.65825(13) 0.36508(5) 0.76684(10) 0.0253(3) Uani 1 1 d . . . . .
C7 C 0.84452(13) 0.40977(5) 0.81397(10) 0.0264(3) Uani 1 1 d . . . . .
C8 C 0.87962(14) 0.36013(5) 0.83296(11) 0.0300(3) Uani 1 1 d . . . . .
C9 C 0.56435(13) 0.17629(5) 0.82920(10) 0.0285(3) Uani 1 1 d . . . . .
C10 C 0.59786(13) 0.13169(5) 0.75425(11) 0.0291(3) Uani 1 1 d . . . . .
C11 C 0.51822(13) 0.12517(5) 0.64965(11) 0.0294(3) Uani 1 1 d . . . . .
C12 C 0.41948(14) 0.16088(6) 0.61793(12) 0.0355(3) Uani 1 1 d . . . . .
H12 H 0.402867 0.190668 0.662180 0.043 Uiso 1 1 calc R U . . .
C13 C 0.34533(15) 0.15301(7) 0.52179(12) 0.0415(4) Uani 1 1 d . . . . .
H13 H 0.277394 0.177283 0.500776 0.050 Uiso 1 1 calc R U . . .
C14 C 0.36958(15) 0.11021(7) 0.45655(12) 0.0421(4) Uani 1 1 d . . . . .
H14 H 0.318402 0.104958 0.390807 0.051 Uiso 1 1 calc R U . . .
C015 C 1.00920(16) 0.34045(6) 0.88042(15) 0.0460(4) Uani 1 1 d . . . . .
H01A H 1.063656 0.370417 0.905283 0.069 Uiso 1 1 calc R U . . .
H01B H 1.055555 0.320831 0.824773 0.069 Uiso 1 1 calc R U . . .
H01C H 0.993225 0.317231 0.942279 0.069 Uiso 1 1 calc R U . . .
C15 C 0.46849(17) 0.07493(7) 0.48694(13) 0.0447(4) Uani 1 1 d . . . . .
H15 H 0.486088 0.045689 0.441462 0.054 Uiso 1 1 calc R U . . .
C16 C 0.54199(16) 0.08204(6) 0.58336(12) 0.0394(3) Uani 1 1 d . . . . .
H16 H 0.608975 0.057363 0.604374 0.047 Uiso 1 1 calc R U . . .
C17 C 0.46001(16) 0.16099(7) 0.90794(13) 0.0433(4) Uani 1 1 d . . . . .
H17A H 0.451534 0.188912 0.962343 0.065 Uiso 1 1 calc R U . . .
H17B H 0.485877 0.128038 0.944565 0.065 Uiso 1 1 calc R U . . .
H17C H 0.374907 0.156096 0.868010 0.065 Uiso 1 1 calc R U . . .
C18 C 0.86280(12) 0.29109(5) 0.64650(10) 0.0243(3) Uani 1 1 d . . . . .
C19 C 0.98660(13) 0.26728(5) 0.64136(11) 0.0281(3) Uani 1 1 d . . . . .
H19 H 1.018513 0.245312 0.699328 0.034 Uiso 1 1 calc R U . . .
C20 C 1.06312(13) 0.27549(5) 0.55224(11) 0.0296(3) Uani 1 1 d . . . . .
H20 H 1.147461 0.259125 0.549105 0.036 Uiso 1 1 calc R U . . .
C21 C 1.01720(13) 0.30762(5) 0.46707(11) 0.0284(3) Uani 1 1 d . . . . .
C22 C 0.89440(13) 0.33169(5) 0.47154(11) 0.0286(3) Uani 1 1 d . . . . .
H22 H 0.863021 0.353971 0.413916 0.034 Uiso 1 1 calc R U . . .
C23 C 0.81729(13) 0.32289(5) 0.56146(10) 0.0273(3) Uani 1 1 d . . . . .
H23 H 0.732530 0.338926 0.564324 0.033 Uiso 1 1 calc R U . . .
C24 C 1.07100(17) 0.35479(6) 0.30666(13) 0.0448(4) Uani 1 1 d . . . . .
H24A H 0.986664 0.347301 0.267426 0.067 Uiso 1 1 calc R U . . .
H24B H 1.141655 0.357291 0.254542 0.067 Uiso 1 1 calc R U . . .
H24C H 1.064219 0.388215 0.346004 0.067 Uiso 1 1 calc R U . . .
C25 C 0.45259(13) 0.38950(5) 0.67909(10) 0.0263(3) Uani 1 1 d . . . . .
C26 C 0.32933(13) 0.36795(5) 0.64928(11) 0.0299(3) Uani 1 1 d . . . . .
H26 H 0.311831 0.332141 0.666009 0.036 Uiso 1 1 calc R U . . .
C27 C 0.23246(13) 0.39760(6) 0.59605(11) 0.0330(3) Uani 1 1 d . . . . .
H27 H 0.148945 0.382213 0.577079 0.040 Uiso 1 1 calc R U . . .
C28 C 0.25652(13) 0.44997(5) 0.56998(11) 0.0305(3) Uani 1 1 d . . . . .
C29 C 0.37682(14) 0.47243(6) 0.60137(12) 0.0350(3) Uani 1 1 d . . . . .
H29 H 0.393296 0.508420 0.585543 0.042 Uiso 1 1 calc R U . . .
C30 C 0.47378(13) 0.44247(5) 0.65606(12) 0.0333(3) Uani 1 1 d . . . . .
H30 H 0.555692 0.458399 0.678036 0.040 Uiso 1 1 calc R U . . .
C31 C 0.17306(16) 0.52953(7) 0.48923(15) 0.0495(4) Uani 1 1 d . . . . .
H31A H 0.192688 0.549415 0.556372 0.074 Uiso 1 1 calc R U . . .
H31B H 0.091887 0.543281 0.453177 0.074 Uiso 1 1 calc R U . . .
H31C H 0.246848 0.533172 0.440396 0.074 Uiso 1 1 calc R U . . .
C32 C 0.91516(13) 0.45983(5) 0.82785(10) 0.0267(3) Uani 1 1 d . . . . .
C33 C 0.85450(14) 0.50334(5) 0.87362(11) 0.0329(3) Uani 1 1 d . . . . .
H33 H 0.764501 0.501370 0.892850 0.039 Uiso 1 1 calc R U . . .
C34 C 0.92544(16) 0.54950(6) 0.89110(12) 0.0391(3) Uani 1 1 d . . . . .
H34 H 0.884094 0.578894 0.923461 0.047 Uiso 1 1 calc R U . . .
C35 C 1.05603(16) 0.55318(6) 0.86183(12) 0.0403(3) Uani 1 1 d . . . . .
H35 H 1.104412 0.584795 0.875048 0.048 Uiso 1 1 calc R U . . .
C36 C 1.11559(15) 0.51082(6) 0.81345(12) 0.0395(3) Uani 1 1 d . . . . .
H36 H 1.204312 0.513596 0.791251 0.047 Uiso 1 1 calc R U . . .
C37 C 1.04625(14) 0.46423(6) 0.79719(11) 0.0334(3) Uani 1 1 d . . . . .
H37 H 1.088282 0.434987 0.764861 0.040 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.3704(16) . ?
N1 C18 1.4442(16) . ?
N1 C5 1.4773(15) . ?
N2 C6 1.2586(17) . ?
N2 C25 1.4191(17) . ?
O1 C1 1.2283(15) . ?
O2 C6 1.3761(15) . ?
O2 C7 1.4147(15) . ?
O3 C10 1.2180(16) . ?
O4 C21 1.3722(16) . ?
O4 C24 1.4309(18) . ?
O5 C28 1.3638(16) . ?
O5 C31 1.4245(19) . ?
C1 C2 1.4949(17) . ?
C2 C9 1.3385(19) . ?
C2 C3 1.5055(18) . ?
C3 C4 1.513(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.5377(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C8 1.5124(19) . ?
C5 C6 1.5307(17) . ?
C7 C8 1.3270(19) . ?
C7 C32 1.4637(18) . ?
C8 C015 1.4966(19) . ?
C9 C10 1.5061(19) . ?
C9 C17 1.5099(18) . ?
C10 C11 1.4966(18) . ?
C11 C16 1.391(2) . ?
C11 C12 1.391(2) . ?
C12 C13 1.386(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(2) . ?
C14 H14 0.9500 . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C15 C16 1.383(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.3834(18) . ?
C18 C19 1.3928(18) . ?
C19 C20 1.3813(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.3908(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.3858(19) . ?
C22 C23 1.3950(18) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.3923(19) . ?
C25 C26 1.3950(18) . ?
C26 C27 1.378(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.3827(19) . ?
C29 C30 1.3908(19) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.3923(19) . ?
C32 C37 1.3960(19) . ?
C33 C34 1.385(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(2) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C18 117.02(10) . . ?
C1 N1 C5 124.73(10) . . ?
C18 N1 C5 117.89(10) . . ?
C6 N2 C25 125.61(11) . . ?
C6 O2 C7 107.61(9) . . ?
C21 O4 C24 116.71(11) . . ?
C28 O5 C31 117.82(11) . . ?
O1 C1 N1 120.53(11) . . ?
O1 C1 C2 120.54(11) . . ?
N1 C1 C2 118.93(11) . . ?
C9 C2 C1 116.99(11) . . ?
C9 C2 C3 124.03(12) . . ?
C1 C2 C3 118.97(11) . . ?
C2 C3 C4 111.12(11) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C5 112.49(11) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 C8 113.09(11) . . ?
N1 C5 C6 112.40(10) . . ?
C8 C5 C6 101.16(10) . . ?
N1 C5 C4 109.29(10) . . ?
C8 C5 C4 110.00(11) . . ?
C6 C5 C4 110.70(11) . . ?
N2 C6 O2 126.18(11) . . ?
N2 C6 C5 124.92(11) . . ?
O2 C6 C5 108.90(10) . . ?
C8 C7 O2 112.96(11) . . ?
C8 C7 C32 132.71(12) . . ?
O2 C7 C32 114.30(11) . . ?
C7 C8 C015 127.47(13) . . ?
C7 C8 C5 108.61(11) . . ?
C015 C8 C5 123.38(12) . . ?
C2 C9 C10 124.08(12) . . ?
C2 C9 C17 123.63(13) . . ?
C10 C9 C17 112.23(12) . . ?
O3 C10 C11 121.28(12) . . ?
O3 C10 C9 119.14(12) . . ?
C11 C10 C9 118.76(11) . . ?
C16 C11 C12 119.19(13) . . ?
C16 C11 C10 119.32(13) . . ?
C12 C11 C10 121.49(12) . . ?
C13 C12 C11 120.05(14) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.39(15) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.85(14) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C8 C015 H01A 109.5 . . ?
C8 C015 H01B 109.5 . . ?
H01A C015 H01B 109.5 . . ?
C8 C015 H01C 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C14 C15 C16 120.24(15) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.27(15) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 119.35(12) . . ?
C23 C18 N1 120.84(11) . . ?
C19 C18 N1 119.78(11) . . ?
C20 C19 C18 120.21(12) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.26(12) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
O4 C21 C22 124.34(12) . . ?
O4 C21 C20 115.65(12) . . ?
C22 C21 C20 120.01(12) . . ?
C21 C22 C23 119.38(12) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C18 C23 C22 120.78(12) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 117.92(12) . . ?
C30 C25 N2 127.00(12) . . ?
C26 C25 N2 115.03(11) . . ?
C27 C26 C25 121.29(13) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 120.24(12) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
O5 C28 C29 125.20(13) . . ?
O5 C28 C27 115.48(12) . . ?
C29 C28 C27 119.31(13) . . ?
C28 C29 C30 120.19(13) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.98(13) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
O5 C31 H31A 109.5 . . ?
O5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 118.91(12) . . ?
C33 C32 C7 120.99(12) . . ?
C37 C32 C7 120.09(12) . . ?
C34 C33 C32 119.98(13) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.60(14) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 119.78(14) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.07(14) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C32 120.62(13) . . ?
C36 C37 H37 119.7 . . ?
C32 C37 H37 119.7 . . ?

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
C18 N1 C1 O1 6.72(17) . . . . ?
C5 N1 C1 O1 179.60(11) . . . . ?
C18 N1 C1 C2 -172.52(11) . . . . ?
C5 N1 C1 C2 0.36(18) . . . . ?
O1 C1 C2 C9 -1.04(18) . . . . ?
N1 C1 C2 C9 178.21(12) . . . . ?
O1 C1 C2 C3 -179.98(12) . . . . ?
N1 C1 C2 C3 -0.73(17) . . . . ?
C9 C2 C3 C4 154.83(13) . . . . ?
C1 C2 C3 C4 -26.30(16) . . . . ?
C2 C3 C4 C5 53.79(15) . . . . ?
C1 N1 C5 C8 149.13(12) . . . . ?
C18 N1 C5 C8 -38.05(15) . . . . ?
C1 N1 C5 C6 -97.08(14) . . . . ?
C18 N1 C5 C6 75.74(14) . . . . ?
C1 N1 C5 C4 26.24(16) . . . . ?
C18 N1 C5 C4 -160.94(11) . . . . ?
C3 C4 C5 N1 -53.23(15) . . . . ?
C3 C4 C5 C8 -177.94(11) . . . . ?
C3 C4 C5 C6 71.09(14) . . . . ?
C25 N2 C6 O2 2.3(2) . . . . ?
C25 N2 C6 C5 -177.86(11) . . . . ?
C7 O2 C6 N2 -173.09(12) . . . . ?
C7 O2 C6 C5 7.06(12) . . . . ?
N1 C5 C6 N2 50.57(17) . . . . ?
C8 C5 C6 N2 171.48(12) . . . . ?
C4 C5 C6 N2 -71.96(16) . . . . ?
N1 C5 C6 O2 -129.58(11) . . . . ?
C8 C5 C6 O2 -8.67(12) . . . . ?
C4 C5 C6 O2 107.90(12) . . . . ?
C6 O2 C7 C8 -2.28(14) . . . . ?
C6 O2 C7 C32 179.71(10) . . . . ?
O2 C7 C8 C015 -175.35(14) . . . . ?
C32 C7 C8 C015 2.2(3) . . . . ?
O2 C7 C8 C5 -3.58(15) . . . . ?
C32 C7 C8 C5 173.95(13) . . . . ?
N1 C5 C8 C7 127.67(12) . . . . ?
C6 C5 C8 C7 7.25(14) . . . . ?
C4 C5 C8 C7 -109.84(13) . . . . ?
N1 C5 C8 C015 -60.15(17) . . . . ?
C6 C5 C8 C015 179.42(13) . . . . ?
C4 C5 C8 C015 62.34(17) . . . . ?
C1 C2 C9 C10 5.35(19) . . . . ?
C3 C2 C9 C10 -175.77(12) . . . . ?
C1 C2 C9 C17 -177.71(12) . . . . ?
C3 C2 C9 C17 1.2(2) . . . . ?
C2 C9 C10 O3 95.68(16) . . . . ?
C17 C9 C10 O3 -81.57(16) . . . . ?
C2 C9 C10 C11 -94.57(16) . . . . ?
C17 C9 C10 C11 88.19(14) . . . . ?
O3 C10 C11 C16 -6.00(19) . . . . ?
C9 C10 C11 C16 -175.53(12) . . . . ?
O3 C10 C11 C12 173.03(13) . . . . ?
C9 C10 C11 C12 3.50(18) . . . . ?
C16 C11 C12 C13 0.6(2) . . . . ?
C10 C11 C12 C13 -178.45(13) . . . . ?
C11 C12 C13 C14 -0.6(2) . . . . ?
C12 C13 C14 C15 -0.1(2) . . . . ?
C13 C14 C15 C16 0.9(2) . . . . ?
C14 C15 C16 C11 -1.0(2) . . . . ?
C12 C11 C16 C15 0.2(2) . . . . ?
C10 C11 C16 C15 179.26(13) . . . . ?
C1 N1 C18 C23 103.87(14) . . . . ?
C5 N1 C18 C23 -69.51(15) . . . . ?
C1 N1 C18 C19 -74.44(15) . . . . ?
C5 N1 C18 C19 112.17(13) . . . . ?
C23 C18 C19 C20 0.15(19) . . . . ?
N1 C18 C19 C20 178.49(11) . . . . ?
C18 C19 C20 C21 0.06(19) . . . . ?
C24 O4 C21 C22 13.42(19) . . . . ?
C24 O4 C21 C20 -166.23(12) . . . . ?
C19 C20 C21 O4 179.88(11) . . . . ?
C19 C20 C21 C22 0.21(19) . . . . ?
O4 C21 C22 C23 179.69(12) . . . . ?
C20 C21 C22 C23 -0.67(19) . . . . ?
C19 C18 C23 C22 -0.62(19) . . . . ?
N1 C18 C23 C22 -178.95(11) . . . . ?
C21 C22 C23 C18 0.89(19) . . . . ?
C6 N2 C25 C30 8.8(2) . . . . ?
C6 N2 C25 C26 -174.01(12) . . . . ?
C30 C25 C26 C27 1.73(19) . . . . ?
N2 C25 C26 C27 -175.72(11) . . . . ?
C25 C26 C27 C28 0.6(2) . . . . ?
C31 O5 C28 C29 -1.2(2) . . . . ?
C31 O5 C28 C27 178.10(14) . . . . ?
C26 C27 C28 O5 178.46(12) . . . . ?
C26 C27 C28 C29 -2.2(2) . . . . ?
O5 C28 C29 C30 -179.18(13) . . . . ?
C27 C28 C29 C30 1.6(2) . . . . ?
C28 C29 C30 C25 0.7(2) . . . . ?
C26 C25 C30 C29 -2.4(2) . . . . ?
N2 C25 C30 C29 174.73(13) . . . . ?
C8 C7 C32 C33 -135.81(16) . . . . ?
O2 C7 C32 C33 41.70(16) . . . . ?
C8 C7 C32 C37 42.8(2) . . . . ?
O2 C7 C32 C37 -139.66(12) . . . . ?
C37 C32 C33 C34 -2.0(2) . . . . ?
C7 C32 C33 C34 176.70(12) . . . . ?
C32 C33 C34 C35 1.0(2) . . . . ?
C33 C34 C35 C36 0.9(2) . . . . ?
C34 C35 C36 C37 -1.9(2) . . . . ?
C35 C36 C37 C32 1.0(2) . . . . ?
C33 C32 C37 C36 0.9(2) . . . . ?
C7 C32 C37 C36 -177.72(13) . . . . ?

_refine_diff_density_max         0.252
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.035



####################################################################### 
# 
# 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_ga_80524aa_a
_database_code_depnum_ccdc_archive 'CCDC 1903216'
loop_
_audit_author_name
_audit_author_address
'Jian Li'
;Shanghai university
China
;
_audit_update_record             
;
2019-03-14 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H34 N2 O3'
_chemical_formula_weight         566.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   16.2879(10)
_cell_length_b                   13.0960(6)
_cell_length_c                   29.2536(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6240.0(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2387
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      28.36

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.383
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41465
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.533
_diffrn_reflns_theta_max         60.689
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7156
_reflns_number_gt                5426
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0811P)²+0.6305P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00204(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7156
_refine_ls_number_parameters     393
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1299
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.79734(6) 0.38146(7) 0.33405(3) 0.0414(2) Uani 1 1 d . . . . .
N2 N 0.62770(7) 0.37807(9) 0.36855(4) 0.0523(3) Uani 1 1 d . . . . .
O1 O 0.79336(7) 0.27571(7) 0.27310(3) 0.0568(3) Uani 1 1 d . . . . .
O2 O 0.69054(7) 0.46038(7) 0.43077(3) 0.0550(3) Uani 1 1 d . . . . .
O3 O 0.75843(8) 0.29570(10) 0.17239(4) 0.0703(3) Uani 1 1 d . . . . .
C1 C 0.76946(8) 0.35454(9) 0.29146(4) 0.0428(3) Uani 1 1 d . . . . .
C2 C 0.71104(8) 0.42320(9) 0.26715(4) 0.0441(3) Uani 1 1 d . . . . .
C3 C 0.68376(10) 0.52202(10) 0.28859(5) 0.0522(3) Uani 1 1 d . . . . .
H3A H 0.6283 0.5143 0.3002 0.063 Uiso 1 1 calc R U . . .
H3B H 0.6831 0.5752 0.2655 0.063 Uiso 1 1 calc R U . . .
C4 C 0.73975(10) 0.55373(10) 0.32721(5) 0.0526(3) Uani 1 1 d . . . . .
H4A H 0.7139 0.6085 0.3442 0.063 Uiso 1 1 calc R U . . .
H4B H 0.7905 0.5800 0.3145 0.063 Uiso 1 1 calc R U . . .
C5 C 0.75978(8) 0.46605(9) 0.36005(4) 0.0446(3) Uani 1 1 d . . . . .
C6 C 0.68431(9) 0.42976(10) 0.38605(4) 0.0467(3) Uani 1 1 d . . . . .
C7 C 0.76870(10) 0.50572(10) 0.43658(5) 0.0529(3) Uani 1 1 d . . . . .
C8 C 0.81311(9) 0.50565(10) 0.39844(5) 0.0508(3) Uani 1 1 d . . . . .
C9 C 0.85048(8) 0.31114(9) 0.35774(4) 0.0420(3) Uani 1 1 d . . . . .
C10 C 0.92467(9) 0.28397(12) 0.33841(5) 0.0567(3) Uani 1 1 d . . . . .
H10 H 0.9398 0.3113 0.3103 0.068 Uiso 1 1 calc R U . . .
C11 C 0.97630(10) 0.21703(13) 0.36023(6) 0.0649(4) Uani 1 1 d . . . . .
H11 H 1.0257 0.1991 0.3464 0.078 Uiso 1 1 calc R U . . .
C12 C 0.95657(10) 0.17547(11) 0.40243(5) 0.0576(4) Uani 1 1 d . . . . .
C13 C 0.88254(10) 0.20355(10) 0.42160(5) 0.0536(3) Uani 1 1 d . . . . .
H13 H 0.8680 0.1773 0.4500 0.064 Uiso 1 1 calc R U . . .
C14 C 0.82923(9) 0.26987(10) 0.39965(4) 0.0469(3) Uani 1 1 d . . . . .
H14 H 0.7793 0.2866 0.4131 0.056 Uiso 1 1 calc R U . . .
C15 C 1.01344(13) 0.10083(15) 0.42567(7) 0.0819(5) Uani 1 1 d . . . . .
H15A H 1.0649 0.1336 0.4320 0.123 Uiso 1 1 calc R U . . .
H15B H 1.0224 0.0432 0.4060 0.123 Uiso 1 1 calc R U . . .
H15C H 0.9891 0.0782 0.4538 0.123 Uiso 1 1 calc R U . . .
C16 C 0.68425(8) 0.39204(10) 0.22633(4) 0.0471(3) Uani 1 1 d . . . . .
C17 C 0.70980(8) 0.29340(11) 0.20389(4) 0.0498(3) Uani 1 1 d . . . . .
C18 C 0.66292(9) 0.19911(11) 0.21483(5) 0.0517(3) Uani 1 1 d . . . . .
C19 C 0.67739(10) 0.11082(13) 0.18970(6) 0.0676(4) Uani 1 1 d . . . . .
H19 H 0.7176 0.1106 0.1671 0.081 Uiso 1 1 calc R U . . .
C20 C 0.63246(13) 0.02374(14) 0.19806(8) 0.0842(6) Uani 1 1 d . . . . .
H20 H 0.6428 -0.0353 0.1814 0.101 Uiso 1 1 calc R U . . .
C21 C 0.57257(15) 0.02384(15) 0.23090(9) 0.0896(6) Uani 1 1 d . . . . .
H21 H 0.5419 -0.0349 0.2361 0.108 Uiso 1 1 calc R U . . .
C22 C 0.55762(13) 0.11002(15) 0.25612(7) 0.0837(6) Uani 1 1 d . . . . .
H22 H 0.5170 0.1097 0.2784 0.100 Uiso 1 1 calc R U . . .
C23 C 0.60315(10) 0.19740(12) 0.24831(6) 0.0633(4) Uani 1 1 d . . . . .
H23 H 0.5934 0.2555 0.2658 0.076 Uiso 1 1 calc R U . . .
C24 C 0.62689(11) 0.45291(14) 0.19688(6) 0.0665(4) Uani 1 1 d . . . . .
H24A H 0.6085 0.5120 0.2134 0.100 Uiso 1 1 calc R U . . .
H24B H 0.5805 0.4116 0.1887 0.100 Uiso 1 1 calc R U . . .
H24C H 0.6550 0.4742 0.1697 0.100 Uiso 1 1 calc R U . . .
C25 C 0.56006(9) 0.33534(10) 0.39179(5) 0.0535(3) Uani 1 1 d . . . . .
C26 C 0.49577(10) 0.30231(13) 0.36434(7) 0.0686(4) Uani 1 1 d . . . . .
H26 H 0.4977 0.3140 0.3330 0.082 Uiso 1 1 calc R U . . .
C27 C 0.42919(11) 0.25256(15) 0.38288(9) 0.0834(6) Uani 1 1 d . . . . .
H27 H 0.3867 0.2319 0.3638 0.100 Uiso 1 1 calc R U . . .
C28 C 0.42397(12) 0.23260(13) 0.42906(8) 0.0791(6) Uani 1 1 d . . . . .
C29 C 0.48741(13) 0.26541(14) 0.45597(7) 0.0768(5) Uani 1 1 d . . . . .
H29 H 0.4852 0.2529 0.4872 0.092 Uiso 1 1 calc R U . . .
C30 C 0.55478(11) 0.31651(13) 0.43837(6) 0.0667(4) Uani 1 1 d . . . . .
H30 H 0.5965 0.3382 0.4578 0.080 Uiso 1 1 calc R U . . .
C31 C 0.35205(15) 0.17491(19) 0.44887(11) 0.1173(10) Uani 1 1 d . . . . .
H31A H 0.3091 0.1705 0.4265 0.176 Uiso 1 1 calc R U . . .
H31B H 0.3320 0.2102 0.4754 0.176 Uiso 1 1 calc R U . . .
H31C H 0.3693 0.1074 0.4573 0.176 Uiso 1 1 calc R U . . .
C32 C 0.78173(13) 0.54293(11) 0.48323(5) 0.0653(4) Uani 1 1 d . . . . .
C33 C 0.72115(14) 0.53362(17) 0.51611(6) 0.0851(6) Uani 1 1 d . . . . .
H33 H 0.6718 0.5021 0.5086 0.102 Uiso 1 1 calc R U . . .
C34 C 0.7329(2) 0.5705(2) 0.55982(7) 0.1150(10) Uani 1 1 d D U . . .
H34 H 0.6916 0.5634 0.5815 0.138 Uiso 1 1 calc R U . . .
C35 C 0.8045(3) 0.6169(2) 0.57121(8) 0.1295(13) Uani 1 1 d D U . . .
H35 H 0.8119 0.6427 0.6006 0.155 Uiso 1 1 calc R U . . .
C36 C 0.8648(3) 0.6258(2) 0.54005(8) 0.1480(15) Uani 1 1 d . U . . .
H36 H 0.9142 0.6565 0.5482 0.178 Uiso 1 1 calc R U . . .
C37 C 0.85404(19) 0.58951(19) 0.49568(7) 0.1171(10) Uani 1 1 d . U . . .
H37 H 0.8960 0.5968 0.4744 0.141 Uiso 1 1 calc R U . . .
C38 C 0.89794(11) 0.54368(14) 0.38945(6) 0.0719(5) Uani 1 1 d . . . . .
H38A H 0.8989 0.6167 0.3921 0.108 Uiso 1 1 calc R U . . .
H38B H 0.9144 0.5243 0.3592 0.108 Uiso 1 1 calc R U . . .
H38C H 0.9351 0.5145 0.4113 0.108 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.3721(15) . ?
N1 C9 1.4414(16) . ?
N1 C5 1.4766(15) . ?
N2 C6 1.2532(18) . ?
N2 C25 1.4104(17) . ?
O1 C1 1.2271(15) . ?
O2 C6 1.3722(16) . ?
O2 C7 1.4150(19) . ?
O3 C17 1.2155(17) . ?
C1 C2 1.4898(18) . ?
C2 C16 1.3352(18) . ?
C2 C3 1.5053(18) . ?
C3 C4 1.510(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.5324(18) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C8 1.5114(18) . ?
C5 C6 1.5216(18) . ?
C7 C8 1.3298(19) . ?
C7 C32 1.4644(19) . ?
C8 C38 1.492(2) . ?
C9 C10 1.3808(19) . ?
C9 C14 1.3837(17) . ?
C10 C11 1.372(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(2) . ?
C12 C15 1.509(2) . ?
C13 C14 1.386(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C24 1.500(2) . ?
C16 C17 1.5076(19) . ?
C17 C18 1.487(2) . ?
C18 C23 1.381(2) . ?
C18 C19 1.390(2) . ?
C19 C20 1.377(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(2) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C30 1.387(2) . ?
C25 C26 1.389(2) . ?
C26 C27 1.377(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.368(3) . ?
C28 C31 1.510(3) . ?
C29 C30 1.385(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C37 1.376(3) . ?
C32 C33 1.383(3) . ?
C33 C34 1.380(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.357(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.345(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.393(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
C1 N1 C9 118.11(10) . . ?
C1 N1 C5 121.57(11) . . ?
C9 N1 C5 118.71(10) . . ?
C6 N2 C25 126.31(13) . . ?
C6 O2 C7 107.68(10) . . ?
O1 C1 N1 120.58(12) . . ?
O1 C1 C2 120.09(11) . . ?
N1 C1 C2 119.32(10) . . ?
C16 C2 C1 116.82(11) . . ?
C16 C2 C3 122.61(12) . . ?
C1 C2 C3 120.57(11) . . ?
C2 C3 C4 111.71(12) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 113.06(11) . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 C8 113.71(11) . . ?
N1 C5 C6 110.97(10) . . ?
C8 C5 C6 101.55(10) . . ?
N1 C5 C4 109.11(10) . . ?
C8 C5 C4 109.34(10) . . ?
C6 C5 C4 112.05(11) . . ?
N2 C6 O2 126.99(12) . . ?
N2 C6 C5 123.99(12) . . ?
O2 C6 C5 109.00(11) . . ?
C8 C7 O2 112.85(12) . . ?
C8 C7 C32 134.69(15) . . ?
O2 C7 C32 112.45(13) . . ?
C7 C8 C38 130.65(14) . . ?
C7 C8 C5 108.12(13) . . ?
C38 C8 C5 121.05(12) . . ?
C10 C9 C14 118.76(12) . . ?
C10 C9 N1 119.55(11) . . ?
C14 C9 N1 121.69(11) . . ?
C11 C10 C9 120.69(14) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 121.52(15) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 117.37(14) . . ?
C13 C12 C15 121.75(16) . . ?
C11 C12 C15 120.87(16) . . ?
C12 C13 C14 121.75(13) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C9 C14 C13 119.91(13) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C16 C24 123.69(13) . . ?
C2 C16 C17 124.13(12) . . ?
C24 C16 C17 112.15(12) . . ?
O3 C17 C18 121.22(13) . . ?
O3 C17 C16 119.27(13) . . ?
C18 C17 C16 118.44(12) . . ?
C23 C18 C19 118.74(15) . . ?
C23 C18 C17 121.88(13) . . ?
C19 C18 C17 119.34(14) . . ?
C20 C19 C18 120.32(19) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.17(18) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.34(18) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 119.8(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 120.57(16) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 117.77(15) . . ?
C30 C25 N2 126.33(15) . . ?
C26 C25 N2 115.70(14) . . ?
C27 C26 C25 120.90(19) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 121.6(2) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C29 C28 C27 117.24(16) . . ?
C29 C28 C31 121.5(2) . . ?
C27 C28 C31 121.3(2) . . ?
C28 C29 C30 122.44(18) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C29 C30 C25 120.02(18) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 117.76(17) . . ?
C37 C32 C7 121.23(17) . . ?
C33 C32 C7 121.01(18) . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 120.4(3) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C8 C38 H38A 109.5 . . ?
C8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.097



