# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_exp_2926
_database_code_depnum_ccdc_archive 'CCDC 1915993'
loop_
_audit_author_name
_audit_author_address
zhang
;Shandong Normal University
China
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;
_audit_creation_date             2018-10-10
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H30 N2 O4'
_chemical_formula_sum            'C27 H30 N2 O4'
_chemical_formula_weight         446.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   22.1582(15)
_cell_length_b                   6.7307(3)
_cell_length_c                   16.2742(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.660(5)
_cell_angle_gamma                90.00
_cell_volume                     2422.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1848
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.0830
_cell_measurement_theta_min      7.9750
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8845
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         4.00
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9796
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00   3.00   1.00    1.00    --    0.00 -37.00  30.00   32
  2  ω     70.00 126.00   1.00    4.00    --   54.00  37.00 150.00   56
  3  ω    101.00 171.00   1.00    4.00    --  108.00  77.00  60.00   70
  4  ω    112.00 165.00   1.00    4.00    --  108.00  37.00 -60.00   53
  5  ω    100.00 139.00   1.00    4.00    --  108.00 111.00 -60.00   39
  6  ω     47.00 123.00   1.00    4.00    --   54.00  57.00  60.00   76
  7  ω     50.00 134.00   1.00    4.00    --  108.00 -37.00 -60.00   84
  8  ω     42.00  85.00   1.00    4.00    --  108.00 -25.00 120.00   43
  9  ω     32.00  59.00   1.00    4.00    --   54.00-134.00 139.00   27
 10  ω     53.00 120.00   1.00    4.00    --  108.00-134.00 139.00   67
 11  ω     36.00 116.00   1.00    4.00    --  108.00-111.00 -60.00   80
 12  ω     61.00 124.00   1.00    4.00    --   54.00-167.00-106.00   63
 13  ω     38.00 130.00   1.00    4.00    --  108.00 -77.00 -60.00   92
 14  ω     15.00  69.00   1.00    1.00    --    0.00  57.00 -30.00   54
 15  ω    -14.00  73.00   1.00    4.00    --   54.00 -57.00-180.00   87
 16  ω    -51.00 -21.00   1.00    1.00    --    0.00 134.00-153.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0084073000
_diffrn_orient_matrix_UB_12      0.2272731000
_diffrn_orient_matrix_UB_13      -0.0001450000
_diffrn_orient_matrix_UB_21      0.0683570000
_diffrn_orient_matrix_UB_22      -0.0274944000
_diffrn_orient_matrix_UB_23      -0.0085476000
_diffrn_orient_matrix_UB_31      -0.0106677000
_diffrn_orient_matrix_UB_32      0.0023207000
_diffrn_orient_matrix_UB_33      -0.0944036000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2804
_reflns_number_total             4302
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0695P)²+0.8011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1685
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C14(H14a,H14b), C15(H15a,H15b), C16(H16a,H16b), C17(H17a,
 H17b), C20(H20a,H20b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C22(H22), C23(H23), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C12(H12a,H12b,H12c), C27(H27a,H27b,H27c)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.18556(12) 0.2993(4) 0.68582(15) 0.0595(6) Uani 1 1 d . . .
C2 C 0.21196(13) 0.1133(4) 0.68127(16) 0.0657(7) Uani 1 1 d . . .
H2 H 0.2479 0.0867 0.7120 0.079 Uiso 1 1 calc R . .
C3 C 0.18540(14) -0.0337(4) 0.63131(18) 0.0715(8) Uani 1 1 d . . .
H3 H 0.2040 -0.1573 0.6292 0.086 Uiso 1 1 calc R . .
C4 C 0.13170(14) -0.0008(4) 0.58431(17) 0.0673(7) Uani 1 1 d . . .
C5 C 0.10574(14) 0.1840(4) 0.58963(18) 0.0749(8) Uani 1 1 d . . .
H5 H 0.0695 0.2102 0.5596 0.090 Uiso 1 1 calc R . .
C6 C 0.13221(13) 0.3316(4) 0.63855(17) 0.0714(8) Uani 1 1 d . . .
H6 H 0.1138 0.4556 0.6398 0.086 Uiso 1 1 calc R . .
C7 C 0.10325(16) -0.1592(5) 0.5293(2) 0.0896(10) Uani 1 1 d . . .
H7A H 0.0696 -0.1039 0.4968 0.134 Uiso 1 1 calc R . .
H7B H 0.0894 -0.2660 0.5623 0.134 Uiso 1 1 calc R . .
H7C H 0.1326 -0.2088 0.4935 0.134 Uiso 1 1 calc R . .
C8 C 0.21137(11) 0.4592(4) 0.74069(15) 0.0573(6) Uani 1 1 d . . .
C9 C 0.17688(11) 0.5541(4) 0.79669(15) 0.0566(6) Uani 1 1 d . . .
C10 C 0.11194(12) 0.5020(4) 0.80562(17) 0.0650(7) Uani 1 1 d . . .
C11 C 0.04461(14) 0.2463(6) 0.8367(3) 0.1008(12) Uani 1 1 d . . .
H11A H 0.0257 0.2353 0.7815 0.121 Uiso 1 1 calc R . .
H11B H 0.0211 0.3382 0.8676 0.121 Uiso 1 1 calc R . .
C12 C 0.04664(17) 0.0521(5) 0.8766(3) 0.1085(13) Uani 1 1 d . . .
H12A H 0.0669 -0.0408 0.8431 0.163 Uiso 1 1 calc R . .
H12B H 0.0062 0.0069 0.8834 0.163 Uiso 1 1 calc R . .
H12C H 0.0682 0.0625 0.9295 0.163 Uiso 1 1 calc R . .
C13 C 0.25338(11) 0.7637(4) 0.84171(15) 0.0538(6) Uani 1 1 d . . .
C14 C 0.22405(12) 1.0443(4) 0.92514(17) 0.0646(7) Uani 1 1 d . . .
H14A H 0.2048 0.9688 0.9670 0.078 Uiso 1 1 calc R . .
H14B H 0.1937 1.0764 0.8816 0.078 Uiso 1 1 calc R . .
C15 C 0.25053(13) 1.2324(4) 0.96204(17) 0.0681(7) Uani 1 1 d . . .
H15A H 0.2678 1.3105 0.9193 0.082 Uiso 1 1 calc R . .
H15B H 0.2187 1.3104 0.9846 0.082 Uiso 1 1 calc R . .
C16 C 0.34258(12) 1.0722(4) 0.99440(17) 0.0697(8) Uani 1 1 d . . .
H16A H 0.3727 1.0426 1.0386 0.084 Uiso 1 1 calc R . .
H16B H 0.3622 1.1468 0.9527 0.084 Uiso 1 1 calc R . .
C17 C 0.31868(12) 0.8806(4) 0.95759(16) 0.0622(7) Uani 1 1 d . . .
H17A H 0.3513 0.8061 0.9353 0.075 Uiso 1 1 calc R . .
H17B H 0.3014 0.8005 0.9997 0.075 Uiso 1 1 calc R . .
C18 C 0.29283(11) 0.6848(4) 0.78621(15) 0.0564(6) Uani 1 1 d . . .
C19 C 0.27061(12) 0.5289(4) 0.73627(15) 0.0597(6) Uani 1 1 d . . .
C20 C 0.35342(12) 0.7744(4) 0.77208(16) 0.0647(7) Uani 1 1 d . . .
H20A H 0.3529 0.9109 0.7911 0.078 Uiso 1 1 calc R . .
H20B H 0.3575 0.7783 0.7131 0.078 Uiso 1 1 calc R . .
C21 C 0.40934(12) 0.6770(4) 0.81113(15) 0.0625(7) Uani 1 1 d . . .
C22 C 0.46287(14) 0.7798(5) 0.82079(19) 0.0806(9) Uani 1 1 d . . .
H22 H 0.4641 0.9110 0.8030 0.097 Uiso 1 1 calc R . .
C23 C 0.51477(15) 0.6946(7) 0.8560(2) 0.0956(11) Uani 1 1 d . . .
H23 H 0.5502 0.7690 0.8610 0.115 Uiso 1 1 calc R . .
C24 C 0.51541(15) 0.5023(7) 0.88403(19) 0.0869(10) Uani 1 1 d . . .
C25 C 0.46228(16) 0.3968(6) 0.8731(2) 0.0881(10) Uani 1 1 d . . .
H25 H 0.4614 0.2655 0.8908 0.106 Uiso 1 1 calc R . .
C26 C 0.40999(14) 0.4803(5) 0.83675(19) 0.0775(8) Uani 1 1 d . . .
H26 H 0.3751 0.4039 0.8295 0.093 Uiso 1 1 calc R . .
C27 C 0.57173(16) 0.4082(8) 0.9251(2) 0.1275(17) Uani 1 1 d . . .
H27A H 0.5682 0.4037 0.9835 0.191 Uiso 1 1 calc R . .
H27B H 0.6065 0.4856 0.9132 0.191 Uiso 1 1 calc R . .
H27C H 0.5761 0.2757 0.9045 0.191 Uiso 1 1 calc R . .
N1 N 0.19633(9) 0.7038(3) 0.84640(13) 0.0580(5) Uani 1 1 d . . .
N2 N 0.27218(9) 0.9262(3) 0.89186(12) 0.0570(5) Uani 1 1 d . . .
O1 O 0.30859(8) 0.4599(4) 0.68058(11) 0.0782(6) Uani 1 1 d . . .
H1 H 0.2890 0.4031 0.6431 0.117 Uiso 1 1 calc R . .
O2 O 0.29630(8) 1.1904(3) 1.02572(11) 0.0697(5) Uani 1 1 d . . .
O3 O 0.07043(9) 0.6098(3) 0.79010(17) 0.0983(8) Uani 1 1 d . . .
O4 O 0.10638(8) 0.3182(3) 0.83356(13) 0.0753(6) Uani 1 1 d . . .


_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
C1 C2 1.386(4) . ?
C1 C6 1.386(3) . ?
C1 C8 1.489(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(4) . ?
C4 C5 1.376(4) . ?
C4 C7 1.505(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.382(4) . ?
C8 C19 1.400(4) . ?
C9 C10 1.497(4) . ?
C9 N1 1.346(3) . ?
C10 O3 1.186(3) . ?
C10 O4 1.326(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.459(5) . ?
C11 O4 1.456(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.401(3) . ?
C13 N1 1.334(3) . ?
C13 N2 1.412(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.504(4) . ?
C14 N2 1.462(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 O2 1.431(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.504(4) . ?
C16 O2 1.418(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 N2 1.469(3) . ?
C18 C19 1.397(4) . ?
C18 C20 1.503(3) . ?
C19 O1 1.358(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.506(4) . ?
C21 C22 1.374(4) . ?
C21 C26 1.388(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(5) . ?
C24 C25 1.377(5) . ?
C24 C27 1.516(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(4) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O1 H1 0.8200 . ?

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 C6 117.4(3) . . ?
C2 C1 C8 122.5(2) . . ?
C6 C1 C8 120.0(2) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C7 121.7(3) . . ?
C5 C4 C3 117.1(3) . . ?
C5 C4 C7 121.1(3) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.5(3) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C1 121.5(2) . . ?
C9 C8 C19 116.0(2) . . ?
C19 C8 C1 122.5(2) . . ?
C8 C9 C10 122.1(2) . . ?
N1 C9 C8 124.9(2) . . ?
N1 C9 C10 113.0(2) . . ?
O3 C10 C9 125.0(3) . . ?
O3 C10 O4 123.8(3) . . ?
O4 C10 C9 111.3(2) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
O4 C11 H11A 110.1 . . ?
O4 C11 H11B 110.1 . . ?
O4 C11 C12 108.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 N2 119.5(2) . . ?
N1 C13 C18 123.7(2) . . ?
N1 C13 N2 116.6(2) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
N2 C14 H14A 109.8 . . ?
N2 C14 H14B 109.8 . . ?
N2 C14 C15 109.3(2) . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
O2 C15 C14 111.3(2) . . ?
O2 C15 H15A 109.4 . . ?
O2 C15 H15B 109.4 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
O2 C16 H16A 109.1 . . ?
O2 C16 H16B 109.1 . . ?
O2 C16 C17 112.3(2) . . ?
C16 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
N2 C17 C16 108.9(2) . . ?
N2 C17 H17A 109.9 . . ?
N2 C17 H17B 109.9 . . ?
C13 C18 C20 123.2(2) . . ?
C19 C18 C13 116.6(2) . . ?
C19 C18 C20 119.8(2) . . ?
C18 C19 C8 121.2(2) . . ?
O1 C19 C8 122.9(2) . . ?
O1 C19 C18 115.8(2) . . ?
C18 C20 H20A 107.6 . . ?
C18 C20 H20B 107.6 . . ?
C18 C20 C21 118.7(2) . . ?
H20A C20 H20B 107.1 . . ?
C21 C20 H20A 107.6 . . ?
C21 C20 H20B 107.6 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 C26 117.0(3) . . ?
C26 C21 C20 122.3(3) . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122.0(3) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(3) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 117.0(3) . . ?
C23 C24 C27 122.1(4) . . ?
C25 C24 C27 121.0(4) . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.0(4) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 N1 C9 117.4(2) . . ?
C13 N2 C14 116.1(2) . . ?
C13 N2 C17 115.3(2) . . ?
C14 N2 C17 109.8(2) . . ?
C19 O1 H1 109.5 . . ?
C16 O2 C15 110.2(2) . . ?
C10 O4 C11 115.5(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
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C8 C9 C10 0.1(4) . . . . ?
C1 C8 C9 N1 -177.8(2) . . . . ?
C1 C8 C19 C18 177.3(2) . . . . ?
C1 C8 C19 O1 1.6(4) . . . . ?
C2 C1 C6 C5 0.9(4) . . . . ?
C2 C1 C8 C9 -126.2(3) . . . . ?
C2 C1 C8 C19 56.9(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C2 C3 C4 C7 179.2(3) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
C6 C1 C8 C9 51.9(4) . . . . ?
C6 C1 C8 C19 -125.0(3) . . . . ?
C7 C4 C5 C6 -178.5(3) . . . . ?
C8 C1 C2 C3 177.9(2) . . . . ?
C8 C1 C6 C5 -177.3(3) . . . . ?
C8 C9 C10 O3 -114.8(3) . . . . ?
C8 C9 C10 O4 65.3(3) . . . . ?
C8 C9 N1 C13 -0.7(4) . . . . ?
C9 C8 C19 C18 0.2(4) . . . . ?
C9 C8 C19 O1 -175.5(2) . . . . ?
C9 C10 O4 C11 -174.2(3) . . . . ?
C10 C9 N1 C13 -178.7(2) . . . . ?
C12 C11 O4 C10 -174.1(3) . . . . ?
C13 C18 C19 C8 1.4(4) . . . . ?
C13 C18 C19 O1 177.4(2) . . . . ?
C13 C18 C20 C21 102.7(3) . . . . ?
C14 C15 O2 C16 57.6(3) . . . . ?
C15 C14 N2 C13 -168.6(2) . . . . ?
C15 C14 N2 C17 58.5(3) . . . . ?
C16 C17 N2 C13 169.0(2) . . . . ?
C16 C17 N2 C14 -57.6(3) . . . . ?
C17 C16 O2 C15 -57.5(3) . . . . ?
C18 C13 N1 C9 2.5(3) . . . . ?
C18 C13 N2 C14 158.7(2) . . . . ?
C18 C13 N2 C17 -70.9(3) . . . . ?
C18 C20 C21 C22 -160.9(3) . . . . ?
C18 C20 C21 C26 20.9(4) . . . . ?
C19 C8 C9 C10 177.2(2) . . . . ?
C19 C8 C9 N1 -0.7(4) . . . . ?
C19 C18 C20 C21 -84.7(3) . . . . ?
C20 C18 C19 C8 -171.7(2) . . . . ?
C20 C18 C19 O1 4.3(4) . . . . ?
C20 C21 C22 C23 -179.8(3) . . . . ?
C20 C21 C26 C25 -179.4(3) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C21 C26 C25 2.4(4) . . . . ?
C22 C23 C24 C25 1.8(5) . . . . ?
C22 C23 C24 C27 -178.3(3) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C24 C25 C26 C21 -1.2(5) . . . . ?
C26 C21 C22 C23 -1.5(4) . . . . ?
C27 C24 C25 C26 179.2(3) . . . . ?
N1 C9 C10 O3 63.3(4) . . . . ?
N1 C9 C10 O4 -116.6(3) . . . . ?
N1 C13 C18 C19 -2.9(4) . . . . ?
N1 C13 C18 C20 170.0(2) . . . . ?
N1 C13 N2 C14 -16.5(3) . . . . ?
N1 C13 N2 C17 113.9(2) . . . . ?
N2 C13 C18 C19 -177.7(2) . . . . ?
N2 C13 C18 C20 -4.8(4) . . . . ?
N2 C13 N1 C9 177.5(2) . . . . ?
N2 C14 C15 O2 -58.5(3) . . . . ?
O2 C16 C17 N2 57.7(3) . . . . ?
O3 C10 O4 C11 6.0(4) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.414
_oxdiff_exptl_absorpt_empirical_full_min 0.626

####################################################################### 
# 
# 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_exp_3342
_database_code_depnum_ccdc_archive 'CCDC 1916461'
loop_
_audit_author_name
_audit_author_address
Zhang
;Shandong Normal University
China
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;
_audit_creation_date             2019-05-16
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C34 H36 N2 O4'
_chemical_formula_sum            'C34 H36 N2 O4'
_chemical_formula_weight         536.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.9182(5)
_cell_length_b                   12.2130(7)
_cell_length_c                   13.3822(7)
_cell_angle_alpha                109.450(5)
_cell_angle_beta                 91.850(4)
_cell_angle_gamma                102.819(5)
_cell_volume                     1480.43(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3899
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9600
_cell_measurement_theta_min      9.2190
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8991
_diffrn_reflns_theta_full        67.06
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         4.29
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9703
_diffrn_measured_fraction_theta_max 0.9435
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  18.00   1.00    1.00    --    0.00 -57.00  30.00   29
  2  ω     22.00  50.00   1.00    1.00    --   54.00 -77.00 120.00   28
  3  ω     36.00 116.00   1.00    1.00    --  108.00-111.00  60.00   80
  4  ω     60.00  86.00   1.00    1.00    --  108.00 -91.00  90.00   26
  5  ω     61.00 117.00   1.00    1.00    --  108.00 -63.00 150.00   56
  6  ω     38.00 130.00   1.00    1.00    --  108.00 -50.00  30.00   92
  7  ω     53.00  84.00   1.00    1.00    --   54.00  57.00   0.00   31
  8  ω    115.00 159.00   1.00    1.00    --  108.00 111.00  90.00   44
  9  ω     96.00 145.00   1.00    1.00    --  108.00  63.00   0.00   49
 10  ω    110.00 136.00   1.00    1.00    --  108.00 111.00-120.00   26
 11  ω    107.00 143.00   1.00    1.00    --  108.00 111.00-180.00   36
 12  ω     65.00 119.00   1.00    1.00    --  108.00 178.00 -90.00   54
 13  ω     83.00 151.00   1.00    1.00    --  108.00 178.00  30.00   68
 14  ω     68.00 143.00   1.00    1.00    --  108.00 178.00  90.00   75
 15  ω     26.00 109.00   1.00    1.00    --   54.00  77.00  90.00   83
 16  ω     35.00 177.00   1.00    1.00    --  108.00   0.00 150.00  142
 17  ω     37.00 128.00   1.00    1.00    --  108.00 -37.00 150.00   91
 18  ω     25.00 123.00   1.00    1.00    --   54.00  77.00  30.00   98
 19  ω     35.00  63.00   1.00    1.00    --    0.00  57.00-180.00   28
 20  ω     51.00 112.00   1.00    1.00    --   54.00  57.00-180.00   61
 21  ω    -11.00  15.00   1.00    1.00    --    0.00  57.00 -90.00   26
 22  ω     23.00 111.00   1.00    1.00    --   54.00-125.00 -90.00   88
 23  ω     63.00 112.00   1.00    1.00    --  108.00-111.00-180.00   49
 24  ω     -8.00  72.00   1.00    1.00    --   54.00 -37.00-120.00   80
 25  ω    -20.00  16.00   1.00    1.00    --    0.00  57.00-180.00   36
 26  ω    -68.00 -28.00   1.00    1.00    --    0.00 -57.00  30.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0261211000
_diffrn_orient_matrix_UB_12      -0.1037371000
_diffrn_orient_matrix_UB_13      0.0437559000
_diffrn_orient_matrix_UB_21      -0.1334508000
_diffrn_orient_matrix_UB_22      0.0333489000
_diffrn_orient_matrix_UB_23      0.0423841000
_diffrn_orient_matrix_UB_31      -0.0850121000
_diffrn_orient_matrix_UB_32      -0.0847550000
_diffrn_orient_matrix_UB_33      -0.1067510000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4162
_reflns_number_total             5129
_reflns_odcompleteness_completeness 97.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0089(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0811P)²+0.2450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1548
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C22(H22A,H22B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17), C18(H18),
 C24(H24), C25(H25), C28(H28), C29(H29)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.3460(3) 0.0028(4) 0.1250(3) 0.1155(12) Uani 1 1 d . . .
H1A H 0.3693 0.0877 0.1630 0.173 Uiso 1 1 calc R . .
H1B H 0.2483 -0.0244 0.1005 0.173 Uiso 1 1 calc R . .
H1C H 0.3983 -0.0146 0.0649 0.173 Uiso 1 1 calc R . .
C2 C 0.3800(2) -0.0585(3) 0.1961(2) 0.0801(7) Uani 1 1 d . . .
H2A H 0.3253 -0.0441 0.2558 0.096 Uiso 1 1 calc R . .
H2B H 0.3603 -0.1442 0.1579 0.096 Uiso 1 1 calc R . .
C3 C 0.58186(18) -0.04711(18) 0.30347(15) 0.0534(4) Uani 1 1 d . . .
C4 C 0.73455(16) 0.01570(15) 0.33442(13) 0.0460(4) Uani 1 1 d . . .
C5 C 0.83452(16) -0.00042(15) 0.24994(12) 0.0437(4) Uani 1 1 d . . .
C6 C 0.85415(16) 0.09869(15) 0.20002(13) 0.0451(4) Uani 1 1 d . . .
C7 C 0.7795(2) 0.18487(19) 0.22198(18) 0.0649(5) Uani 1 1 d . . .
H7 H 0.7147 0.1867 0.2708 0.078 Uiso 1 1 calc R . .
C8 C 0.8003(3) 0.2688(2) 0.1718(2) 0.0808(7) Uani 1 1 d . . .
H8 H 0.7474 0.3252 0.1868 0.097 Uiso 1 1 calc R . .
C9 C 0.8971(2) 0.2715(2) 0.10021(19) 0.0693(6) Uani 1 1 d . . .
C10 C 0.9724(2) 0.18607(19) 0.07991(17) 0.0638(5) Uani 1 1 d . . .
H10 H 1.0387 0.1854 0.0322 0.077 Uiso 1 1 calc R . .
C11 C 0.95207(19) 0.10150(18) 0.12857(15) 0.0549(4) Uani 1 1 d . . .
H11 H 1.0050 0.0451 0.1133 0.066 Uiso 1 1 calc R . .
C12 C 0.9188(4) 0.3622(3) 0.0445(3) 0.1098(11) Uani 1 1 d . . .
H12A H 1.0015 0.4243 0.0780 0.165 Uiso 1 1 calc R . .
H12B H 0.8401 0.3967 0.0492 0.165 Uiso 1 1 calc R . .
H12C H 0.9287 0.3234 -0.0292 0.165 Uiso 1 1 calc R . .
C13 C 0.78424(17) -0.12632(16) 0.16654(13) 0.0463(4) Uani 1 1 d . . .
C14 C 0.71482(19) -0.14773(18) 0.06843(14) 0.0555(5) Uani 1 1 d . . .
H14 H 0.6977 -0.0838 0.0514 0.067 Uiso 1 1 calc R . .
C15 C 0.6703(2) -0.2627(2) -0.00508(16) 0.0671(5) Uani 1 1 d . . .
H15 H 0.6240 -0.2744 -0.0708 0.080 Uiso 1 1 calc R . .
C16 C 0.6928(2) -0.36012(19) 0.01651(16) 0.0655(5) Uani 1 1 d . . .
C17 C 0.7581(3) -0.33812(19) 0.11667(18) 0.0744(6) Uani 1 1 d . . .
H17 H 0.7721 -0.4023 0.1348 0.089 Uiso 1 1 calc R . .
C18 C 0.8029(2) -0.22410(18) 0.19005(16) 0.0633(5) Uani 1 1 d . . .
H18 H 0.8465 -0.2126 0.2566 0.076 Uiso 1 1 calc R . .
C19 C 0.6529(3) -0.4851(2) -0.0666(2) 0.0970(9) Uani 1 1 d . . .
H19A H 0.7278 -0.4976 -0.1093 0.145 Uiso 1 1 calc R . .
H19B H 0.5709 -0.4937 -0.1115 0.145 Uiso 1 1 calc R . .
H19C H 0.6347 -0.5431 -0.0317 0.145 Uiso 1 1 calc R . .
C20 C 0.98205(16) 0.01879(15) 0.30709(13) 0.0450(4) Uani 1 1 d . . .
C21 C 1.01611(17) 0.10397(16) 0.41419(13) 0.0482(4) Uani 1 1 d . . .
C22 C 1.16624(18) 0.13664(18) 0.46082(14) 0.0561(5) Uani 1 1 d . . .
H22A H 1.1968 0.0633 0.4461 0.067 Uiso 1 1 calc R . .
H22B H 1.1708 0.1729 0.5377 0.067 Uiso 1 1 calc R . .
C23 C 1.26822(17) 0.22083(17) 0.42142(13) 0.0519(4) Uani 1 1 d . . .
C24 C 1.22777(19) 0.28616(18) 0.36459(15) 0.0585(5) Uani 1 1 d . . .
H24 H 1.1334 0.2760 0.3462 0.070 Uiso 1 1 calc R . .
C25 C 1.3247(2) 0.36673(19) 0.33417(17) 0.0661(5) Uani 1 1 d . . .
H25 H 1.2941 0.4093 0.2957 0.079 Uiso 1 1 calc R . .
C26 C 1.4655(2) 0.3846(2) 0.36008(17) 0.0697(6) Uani 1 1 d . . .
C27 C 1.5715(3) 0.4764(3) 0.3317(2) 0.1010(9) Uani 1 1 d . . .
H27A H 1.6628 0.4819 0.3622 0.151 Uiso 1 1 calc R . .
H27B H 1.5501 0.5530 0.3593 0.151 Uiso 1 1 calc R . .
H27C H 1.5690 0.4524 0.2555 0.151 Uiso 1 1 calc R . .
C28 C 1.5060(2) 0.3164(2) 0.41357(18) 0.0790(7) Uani 1 1 d . . .
H28 H 1.6005 0.3248 0.4296 0.095 Uiso 1 1 calc R . .
C29 C 1.4103(2) 0.2353(2) 0.44442(16) 0.0686(6) Uani 1 1 d . . .
H29 H 1.4413 0.1907 0.4805 0.082 Uiso 1 1 calc R . .
C30 C 0.90943(18) 0.13817(16) 0.46941(13) 0.0493(4) Uani 1 1 d . . .
C31 C 0.8209(2) 0.22559(18) 0.64217(15) 0.0623(5) Uani 1 1 d . . .
H31A H 0.8653 0.2232 0.7068 0.075 Uiso 1 1 calc R . .
H31B H 0.7456 0.1539 0.6125 0.075 Uiso 1 1 calc R . .
C32 C 0.7638(2) 0.3330(2) 0.6683(2) 0.0777(6) Uani 1 1 d . . .
H32A H 0.7104 0.3306 0.6052 0.093 Uiso 1 1 calc R . .
H32B H 0.7017 0.3327 0.7228 0.093 Uiso 1 1 calc R . .
C33 C 0.9633(3) 0.4415(2) 0.6245(2) 0.0882(7) Uani 1 1 d . . .
H33A H 1.0348 0.5161 0.6485 0.106 Uiso 1 1 calc R . .
H33B H 0.9101 0.4374 0.5607 0.106 Uiso 1 1 calc R . .
C34 C 1.0306(2) 0.33864(18) 0.59829(16) 0.0644(5) Uani 1 1 d . . .
H34A H 1.0881 0.3396 0.5412 0.077 Uiso 1 1 calc R . .
H34B H 1.0895 0.3451 0.6603 0.077 Uiso 1 1 calc R . .
N1 N 0.76864(14) 0.07633(13) 0.43323(11) 0.0506(4) Uani 1 1 d . . .
N2 N 0.92227(18) 0.22761(15) 0.56548(12) 0.0651(5) Uani 1 1 d . . .
O1 O 1.06548(12) -0.03207(12) 0.25791(10) 0.0586(4) Uani 1 1 d . . .
O2 O 0.52777(12) -0.01031(14) 0.23361(11) 0.0653(4) Uani 1 1 d . . .
O3 O 0.52046(15) -0.11791(17) 0.33958(15) 0.0895(6) Uani 1 1 d . . .
O4 O 0.8733(2) 0.44032(15) 0.70562(16) 0.0971(6) Uani 1 1 d . . .


_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
C1 C2 1.465(3) . ?
C2 O2 1.456(2) . ?
C3 C4 1.512(2) . ?
C3 O2 1.311(2) . ?
C3 O3 1.190(2) . ?
C4 C5 1.520(2) . ?
C4 N1 1.272(2) . ?
C5 C6 1.547(2) . ?
C5 C13 1.530(2) . ?
C5 C20 1.561(2) . ?
C6 C7 1.377(2) . ?
C6 C11 1.388(2) . ?
C7 C8 1.385(3) . ?
C8 C9 1.380(3) . ?
C9 C10 1.375(3) . ?
C9 C12 1.512(3) . ?
C10 C11 1.377(3) . ?
C13 C14 1.378(2) . ?
C13 C18 1.380(3) . ?
C14 C15 1.382(3) . ?
C15 C16 1.375(3) . ?
C16 C17 1.384(3) . ?
C16 C19 1.515(3) . ?
C17 C18 1.374(3) . ?
C20 C21 1.439(2) . ?
C20 O1 1.2226(19) . ?
C21 C22 1.509(2) . ?
C21 C30 1.371(2) . ?
C22 C23 1.514(3) . ?
C23 C24 1.379(3) . ?
C23 C29 1.392(2) . ?
C24 C25 1.389(3) . ?
C25 C26 1.379(3) . ?
C26 C27 1.514(3) . ?
C26 C28 1.376(3) . ?
C28 C29 1.390(3) . ?
C30 N1 1.414(2) . ?
C30 N2 1.362(2) . ?
C31 C32 1.484(3) . ?
C31 N2 1.462(2) . ?
C32 O4 1.429(3) . ?
C33 C34 1.497(3) . ?
C33 O4 1.429(3) . ?
C34 N2 1.453(3) . ?

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
O2 C2 C1 106.9(2) . . ?
O2 C3 C4 110.22(15) . . ?
O3 C3 C4 124.19(17) . . ?
O3 C3 O2 125.58(17) . . ?
C3 C4 C5 119.67(14) . . ?
N1 C4 C3 114.97(14) . . ?
N1 C4 C5 125.32(15) . . ?
C4 C5 C6 112.31(13) . . ?
C4 C5 C13 108.87(13) . . ?
C4 C5 C20 107.66(13) . . ?
C6 C5 C20 103.77(13) . . ?
C13 C5 C6 112.57(13) . . ?
C13 C5 C20 111.50(13) . . ?
C7 C6 C5 123.80(15) . . ?
C7 C6 C11 117.61(17) . . ?
C11 C6 C5 118.59(14) . . ?
C6 C7 C8 120.42(18) . . ?
C9 C8 C7 122.14(19) . . ?
C8 C9 C12 122.2(2) . . ?
C10 C9 C8 116.99(19) . . ?
C10 C9 C12 120.8(2) . . ?
C9 C10 C11 121.51(18) . . ?
C10 C11 C6 121.32(17) . . ?
C14 C13 C5 122.47(16) . . ?
C14 C13 C18 117.56(17) . . ?
C18 C13 C5 119.92(15) . . ?
C13 C14 C15 121.06(19) . . ?
C16 C15 C14 121.63(19) . . ?
C15 C16 C17 116.84(19) . . ?
C15 C16 C19 121.7(2) . . ?
C17 C16 C19 121.4(2) . . ?
C18 C17 C16 121.8(2) . . ?
C17 C18 C13 121.02(19) . . ?
C21 C20 C5 117.19(13) . . ?
O1 C20 C5 119.52(14) . . ?
O1 C20 C21 123.12(15) . . ?
C20 C21 C22 116.14(14) . . ?
C30 C21 C20 118.28(15) . . ?
C30 C21 C22 125.14(16) . . ?
C21 C22 C23 116.51(15) . . ?
C24 C23 C22 123.30(15) . . ?
C24 C23 C29 117.63(18) . . ?
C29 C23 C22 119.07(18) . . ?
C23 C24 C25 121.54(18) . . ?
C26 C25 C24 121.0(2) . . ?
C25 C26 C27 121.4(2) . . ?
C28 C26 C25 117.4(2) . . ?
C28 C26 C27 121.2(2) . . ?
C26 C28 C29 122.16(19) . . ?
C28 C29 C23 120.2(2) . . ?
C21 C30 N1 121.95(15) . . ?
N2 C30 C21 126.44(17) . . ?
N2 C30 N1 111.51(14) . . ?
N2 C31 C32 110.78(18) . . ?
O4 C32 C31 110.82(19) . . ?
O4 C33 C34 111.6(2) . . ?
N2 C34 C33 108.68(18) . . ?
C4 N1 C30 118.87(14) . . ?
C30 N2 C31 122.97(16) . . ?
C30 N2 C34 123.67(15) . . ?
C34 N2 C31 113.16(15) . . ?
C3 O2 C2 118.36(15) . . ?
C33 O4 C32 109.37(19) . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.160
_oxdiff_exptl_absorpt_empirical_full_min 0.738

