# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_zhangsch_1213
_database_code_depnum_ccdc_archive 'CCDC 1893180'
loop_
_audit_author_name
_audit_author_address
'sichen zhang'
;LanZhou University
China
;
_audit_update_record             
;
2019-01-24 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H28 N2 O5'
_chemical_formula_sum            'C31 H28 N2 O5'
_chemical_formula_weight         508.55
_chemical_absolute_configuration ?
_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 0.0033 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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   21.4324(12)
_cell_length_b                   13.5256(8)
_cell_length_c                   8.8733(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2572.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1282
_cell_measurement_temperature    292.94(10)
_cell_measurement_theta_max      21.3100
_cell_measurement_theta_min      4.0840
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6449
_diffrn_reflns_point_group_measured_fraction_full 0.765
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.340
_diffrn_ambient_temperature      292.94(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -89.00  -62.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4273  178.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   38.0000    0.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -99.0000   30.0000 35
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0173680000
_diffrn_orient_matrix_UB_12      0.0444292000
_diffrn_orient_matrix_UB_13      0.0064272000
_diffrn_orient_matrix_UB_21      -0.0189795000
_diffrn_orient_matrix_UB_22      -0.0147968000
_diffrn_orient_matrix_UB_23      -0.0614810000
_diffrn_orient_matrix_UB_31      -0.0208188000
_diffrn_orient_matrix_UB_32      -0.0235895000
_diffrn_orient_matrix_UB_33      0.0506971000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.427
_reflns_Friedel_fraction_full    0.498
_reflns_Friedel_fraction_max     0.489
_reflns_number_gt                2699
_reflns_number_total             3845
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 543 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         3845
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1086
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C16(H16), C12(H12), C19(H19), C8(H8), C11(H11), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C20(H20), C27(H27), C28(H28), C14(H14), C2(H2), C13(H13),
 C6(H6), C3(H3), C4(H4), C5(H5)
2.d X=CH2 refined with riding coordinates:
 C21(H21A,H21B)
2.e Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
O4 O -0.05682(13) -0.9542(2) -0.4183(4) 0.0563(8) Uani 1 1 d . . . . .
O3 O 0.03606(13) -0.6049(2) -0.0126(4) 0.0678(10) Uani 1 1 d . . . . .
C25 C -0.06135(18) -0.6217(3) -0.1524(5) 0.0439(11) Uani 1 1 d . . . . .
H25 H -0.064094 -0.553929 -0.168674 0.053 Uiso 1 1 calc R . . . .
O2 O -0.32095(15) -0.9482(2) 0.2442(4) 0.0661(10) Uani 1 1 d . . . . .
C16 C -0.15177(17) -0.8576(3) -0.2495(5) 0.0364(10) Uani 1 1 d . . . . .
H16 H -0.135673 -0.922425 -0.219046 0.044 Uiso 1 1 calc R . . . .
N1 N -0.34681(15) -0.7909(3) 0.1674(5) 0.0445(9) Uani 1 1 d . . . . .
O1 O -0.36071(13) -0.6480(2) 0.0312(4) 0.0603(9) Uani 1 1 d . . . . .
O5 O -0.09236(15) -0.8963(3) -0.6365(4) 0.0658(10) Uani 1 1 d . . . . .
C26 C -0.01201(18) -0.6600(3) -0.0740(5) 0.0472(11) Uani 1 1 d . . . . .
C12 C -0.24822(17) -0.7592(3) -0.1343(5) 0.0377(9) Uani 1 1 d . . . . .
H12 H -0.246532 -0.702675 -0.203215 0.045 Uiso 1 1 calc R . . . .
C19 C -0.25848(17) -0.9007(3) -0.3358(5) 0.0392(10) Uani 1 1 d . . . . .
H19 H -0.282746 -0.846298 -0.379293 0.047 Uiso 1 1 calc R . . . .
C23 C -0.10434(17) -0.7856(3) -0.1884(5) 0.0366(9) Uani 1 1 d . . . . .
C24 C -0.10706(17) -0.6839(3) -0.2074(5) 0.0402(10) Uani 1 1 d . . . . .
H24 H -0.140771 -0.656739 -0.258761 0.048 Uiso 1 1 calc R . . . .
C17 C -0.15344(17) -0.8629(3) -0.4235(5) 0.0389(10) Uani 1 1 d . . . . .
C10 C -0.32304(19) -0.8860(3) 0.1471(6) 0.0456(11) Uani 1 1 d . . . . .
C18 C -0.20937(17) -0.9317(3) -0.4513(5) 0.0456(11) Uani 1 1 d . . . . .
H18A H -0.225148 -0.923712 -0.553053 0.055 Uiso 1 1 calc R . . . .
H18B H -0.197541 -1.000301 -0.436747 0.055 Uiso 1 1 calc R . . . .
N2 N -0.17666(19) -0.6929(3) -0.5517(6) 0.0690(12) Uani 1 1 d . . . . .
C20 C -0.3015(2) -0.9866(3) -0.3136(5) 0.0468(11) Uani 1 1 d . . . . .
H20 H -0.287066 -1.039678 -0.256844 0.056 Uiso 1 1 calc R . . . .
C15 C -0.22197(17) -0.8592(3) -0.1964(5) 0.0365(9) Uani 1 1 d . . . . .
C27 C -0.00825(19) -0.7606(3) -0.0494(6) 0.0499(11) Uani 1 1 d . . . . .
H27 H 0.024676 -0.786740 0.006024 0.060 Uiso 1 1 calc R . . . .
C28 C -0.05360(19) -0.8220(3) -0.1075(5) 0.0449(11) Uani 1 1 d . . . . .
H28 H -0.050220 -0.889840 -0.092119 0.054 Uiso 1 1 calc R . . . .
C22 C -0.16573(19) -0.7664(4) -0.4951(5) 0.0454(11) Uani 1 1 d . . . . .
C8 C -0.31465(17) -0.7937(3) -0.0855(5) 0.0403(10) Uani 1 1 d . . . . .
H8 H -0.342679 -0.798338 -0.172443 0.048 Uiso 1 1 calc R . . . .
C11 C -0.23208(17) -0.9115(3) -0.0416(5) 0.0405(10) Uani 1 1 d . . . . .
H11 H -0.217432 -0.979969 -0.035051 0.049 Uiso 1 1 calc R . . . .
C29 C -0.09435(19) -0.9093(3) -0.4891(5) 0.0441(11) Uani 1 1 d . . . . .
C1 C -0.3734(2) -0.7581(3) 0.3078(6) 0.0476(11) Uani 1 1 d . . . . .
C7 C -0.34318(18) -0.7339(3) 0.0377(6) 0.0445(11) Uani 1 1 d . . . . .
C9 C -0.30307(18) -0.8956(3) -0.0158(5) 0.0400(10) Uani 1 1 d . . . . .
H9 H -0.327496 -0.946596 -0.067643 0.048 Uiso 1 1 calc R . . . .
C14 C -0.20083(18) -0.8389(3) 0.0637(5) 0.0490(11) Uani 1 1 d . . . . .
H14 H -0.178170 -0.854472 0.149889 0.059 Uiso 1 1 calc R . . . .
C2 C -0.4319(2) -0.7886(4) 0.3481(7) 0.0621(14) Uani 1 1 d . . . . .
H2 H -0.454679 -0.830037 0.285207 0.075 Uiso 1 1 calc R . . . .
C13 C -0.21169(18) -0.7490(4) 0.0106(5) 0.0475(11) Uani 1 1 d . . . . .
H13 H -0.199040 -0.689969 0.054695 0.057 Uiso 1 1 calc R . . . .
C31 C 0.0339(2) -0.5011(3) -0.0321(7) 0.0669(16) Uani 1 1 d . . . . .
H31A H 0.032643 -0.485860 -0.137782 0.100 Uiso 1 1 calc GR . . . .
H31B H 0.070343 -0.471712 0.012074 0.100 Uiso 1 1 calc GR . . . .
H31C H -0.002751 -0.475219 0.015978 0.100 Uiso 1 1 calc GR . . . .
C6 C -0.3395(2) -0.6963(4) 0.3998(6) 0.0651(15) Uani 1 1 d . . . . .
H6 H -0.299746 -0.675610 0.371928 0.078 Uiso 1 1 calc R . . . .
C30 C -0.0414(2) -0.9464(4) -0.7154(6) 0.0794(17) Uani 1 1 d . . . . .
H30A H -0.046596 -0.938385 -0.822172 0.119 Uiso 1 1 calc GR . . . .
H30B H -0.041848 -1.015486 -0.690757 0.119 Uiso 1 1 calc GR . . . .
H30C H -0.002269 -0.918087 -0.685085 0.119 Uiso 1 1 calc GR . . . .
C21 C -0.3580(2) -0.9922(4) -0.3686(7) 0.0700(15) Uani 1 1 d . . . . .
H21A H -0.373919 -0.940416 -0.425857 0.084 Uiso 1 1 calc R . . . .
H21B H -0.382275 -1.047916 -0.350381 0.084 Uiso 1 1 calc R . . . .
C3 C -0.4566(3) -0.7573(4) 0.4827(7) 0.0778(18) Uani 1 1 d . . . . .
H3 H -0.496219 -0.778066 0.511219 0.093 Uiso 1 1 calc R . . . .
C4 C -0.4237(3) -0.6963(4) 0.5743(7) 0.0803(18) Uani 1 1 d . . . . .
H4 H -0.441070 -0.675512 0.664973 0.096 Uiso 1 1 calc R . . . .
C5 C -0.3656(3) -0.6653(4) 0.5348(7) 0.0782(17) Uani 1 1 d . . . . .
H5 H -0.343411 -0.623362 0.598222 0.094 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
O4 C29 1.188(5) . ?
O3 C26 1.384(5) . ?
O3 C31 1.416(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(5) . ?
C25 C24 1.380(5) . ?
O2 C10 1.205(5) . ?
C16 H16 0.9800 . ?
C16 C23 1.508(5) . ?
C16 C17 1.546(5) . ?
C16 C15 1.577(5) . ?
N1 C10 1.396(5) . ?
N1 C1 1.440(6) . ?
N1 C7 1.388(6) . ?
O1 C7 1.222(5) . ?
O5 C29 1.320(5) . ?
O5 C30 1.464(5) . ?
C26 C27 1.380(6) . ?
C12 H12 0.9800 . ?
C12 C15 1.565(5) . ?
C12 C8 1.560(5) . ?
C12 C13 1.511(6) . ?
C19 H19 0.9800 . ?
C19 C18 1.528(5) . ?
C19 C20 1.497(6) . ?
C19 C15 1.567(6) . ?
C23 C24 1.387(5) . ?
C23 C28 1.393(5) . ?
C24 H24 0.9300 . ?
C17 C18 1.538(5) . ?
C17 C22 1.476(6) . ?
C17 C29 1.528(5) . ?
C10 C9 1.514(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
N2 C22 1.138(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.308(6) . ?
C15 C11 1.561(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(6) . ?
C28 H28 0.9300 . ?
C8 H8 0.9800 . ?
C8 C7 1.491(6) . ?
C8 C9 1.531(5) . ?
C11 H11 0.9800 . ?
C11 C9 1.553(5) . ?
C11 C14 1.512(6) . ?
C1 C2 1.366(6) . ?
C1 C6 1.377(6) . ?
C9 H9 0.9800 . ?
C14 H14 0.9300 . ?
C14 C13 1.324(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(8) . ?
C13 H13 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.387(8) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C21 H21A 0.9300 . ?
C21 H21B 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.355(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.360(7) . ?
C5 H5 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
C26 O3 C31 117.5(4) . . ?
C26 C25 H25 120.1 . . ?
C26 C25 C24 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
C23 C16 H16 104.0 . . ?
C23 C16 C17 113.8(3) . . ?
C23 C16 C15 123.0(3) . . ?
C17 C16 H16 104.0 . . ?
C17 C16 C15 106.0(3) . . ?
C15 C16 H16 104.0 . . ?
C10 N1 C1 122.7(4) . . ?
C7 N1 C10 112.6(4) . . ?
C7 N1 C1 124.7(3) . . ?
C29 O5 C30 115.9(4) . . ?
C25 C26 O3 124.9(4) . . ?
C25 C26 C27 119.9(4) . . ?
C27 C26 O3 115.2(4) . . ?
C15 C12 H12 116.2 . . ?
C8 C12 H12 116.2 . . ?
C8 C12 C15 99.6(3) . . ?
C13 C12 H12 116.2 . . ?
C13 C12 C15 101.1(3) . . ?
C13 C12 C8 105.3(3) . . ?
C18 C19 H19 107.9 . . ?
C18 C19 C15 106.5(3) . . ?
C20 C19 H19 107.9 . . ?
C20 C19 C18 107.4(3) . . ?
C20 C19 C15 118.8(4) . . ?
C15 C19 H19 107.9 . . ?
C24 C23 C16 124.6(4) . . ?
C24 C23 C28 116.5(4) . . ?
C28 C23 C16 118.9(4) . . ?
C25 C24 C23 122.1(4) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C18 C17 C16 101.9(3) . . ?
C22 C17 C16 113.1(4) . . ?
C22 C17 C18 109.1(3) . . ?
C22 C17 C29 110.3(3) . . ?
C29 C17 C16 112.3(3) . . ?
C29 C17 C18 109.7(3) . . ?
O2 C10 N1 124.4(4) . . ?
O2 C10 C9 127.8(4) . . ?
N1 C10 C9 107.8(4) . . ?
C19 C18 C17 105.2(3) . . ?
C19 C18 H18A 110.7 . . ?
C19 C18 H18B 110.7 . . ?
C17 C18 H18A 110.7 . . ?
C17 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
C19 C20 H20 117.7 . . ?
C21 C20 C19 124.5(4) . . ?
C21 C20 H20 117.7 . . ?
C12 C15 C16 115.9(3) . . ?
C12 C15 C19 114.1(3) . . ?
C19 C15 C16 104.2(3) . . ?
C11 C15 C16 113.7(3) . . ?
C11 C15 C12 91.8(3) . . ?
C11 C15 C19 117.6(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 H28 119.0 . . ?
C27 C28 C23 122.0(4) . . ?
C27 C28 H28 119.0 . . ?
N2 C22 C17 178.2(5) . . ?
C12 C8 H8 111.1 . . ?
C7 C8 C12 114.5(3) . . ?
C7 C8 H8 111.1 . . ?
C7 C8 C9 105.1(4) . . ?
C9 C8 C12 103.5(3) . . ?
C9 C8 H8 111.1 . . ?
C15 C11 H11 115.8 . . ?
C9 C11 C15 101.7(3) . . ?
C9 C11 H11 115.8 . . ?
C14 C11 C15 100.9(3) . . ?
C14 C11 H11 115.8 . . ?
C14 C11 C9 104.7(3) . . ?
O4 C29 O5 124.7(4) . . ?
O4 C29 C17 124.7(4) . . ?
O5 C29 C17 110.5(4) . . ?
C2 C1 N1 119.8(4) . . ?
C2 C1 C6 120.8(5) . . ?
C6 C1 N1 119.4(4) . . ?
N1 C7 C8 109.2(3) . . ?
O1 C7 N1 123.4(4) . . ?
O1 C7 C8 127.4(4) . . ?
C10 C9 C8 105.2(3) . . ?
C10 C9 C11 115.4(4) . . ?
C10 C9 H9 110.9 . . ?
C8 C9 C11 102.9(3) . . ?
C8 C9 H9 110.9 . . ?
C11 C9 H9 110.9 . . ?
C11 C14 H14 126.3 . . ?
C13 C14 C11 107.3(4) . . ?
C13 C14 H14 126.3 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C12 C13 H13 126.0 . . ?
C14 C13 C12 108.1(4) . . ?
C14 C13 H13 126.0 . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 C6 H6 120.6 . . ?
C1 C6 C5 118.8(5) . . ?
C5 C6 H6 120.6 . . ?
O5 C30 H30A 109.5 . . ?
O5 C30 H30B 109.5 . . ?
O5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C21 H21A 120.0 . . ?
C20 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.9(6) . . ?
C4 C5 H5 120.0 . . ?

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
O3 C26 C27 C28 -179.3(4) . . . . ?
C25 C26 C27 C28 1.6(7) . . . . ?
O2 C10 C9 C8 -178.7(4) . . . . ?
O2 C10 C9 C11 -66.0(6) . . . . ?
C16 C23 C24 C25 -178.2(4) . . . . ?
C16 C23 C28 C27 179.5(4) . . . . ?
C16 C17 C18 C19 40.2(4) . . . . ?
C16 C17 C29 O4 14.3(6) . . . . ?
C16 C17 C29 O5 -168.6(4) . . . . ?
C16 C15 C11 C9 176.6(3) . . . . ?
C16 C15 C11 C14 68.9(4) . . . . ?
N1 C10 C9 C8 3.0(4) . . . . ?
N1 C10 C9 C11 115.7(4) . . . . ?
N1 C1 C2 C3 179.6(5) . . . . ?
N1 C1 C6 C5 -179.9(5) . . . . ?
C26 C25 C24 C23 -1.3(7) . . . . ?
C26 C27 C28 C23 -1.3(7) . . . . ?
C12 C15 C11 C9 57.3(3) . . . . ?
C12 C15 C11 C14 -50.4(3) . . . . ?
C12 C8 C7 N1 -111.2(4) . . . . ?
C12 C8 C7 O1 68.1(6) . . . . ?
C12 C8 C9 C10 117.7(4) . . . . ?
C12 C8 C9 C11 -3.5(4) . . . . ?
C19 C15 C11 C9 -61.2(4) . . . . ?
C19 C15 C11 C14 -168.9(3) . . . . ?
C23 C16 C17 C18 -174.2(3) . . . . ?
C23 C16 C17 C22 -57.2(5) . . . . ?
C23 C16 C17 C29 68.5(5) . . . . ?
C23 C16 C15 C12 25.7(5) . . . . ?
C23 C16 C15 C19 151.9(4) . . . . ?
C23 C16 C15 C11 -78.8(5) . . . . ?
C24 C25 C26 O3 -179.3(4) . . . . ?
C24 C25 C26 C27 -0.3(7) . . . . ?
C24 C23 C28 C27 -0.2(7) . . . . ?
C17 C16 C23 C24 66.0(5) . . . . ?
C17 C16 C23 C28 -113.6(4) . . . . ?
C17 C16 C15 C12 -107.8(4) . . . . ?
C17 C16 C15 C19 18.5(4) . . . . ?
C17 C16 C15 C11 147.7(3) . . . . ?
C10 N1 C1 C2 -75.9(6) . . . . ?
C10 N1 C1 C6 104.1(5) . . . . ?
C10 N1 C7 O1 -179.1(4) . . . . ?
C10 N1 C7 C8 0.3(5) . . . . ?
C18 C19 C20 C21 -104.9(5) . . . . ?
C18 C19 C15 C16 6.5(4) . . . . ?
C18 C19 C15 C12 133.8(4) . . . . ?
C18 C19 C15 C11 -120.4(4) . . . . ?
C18 C17 C29 O4 -98.3(5) . . . . ?
C18 C17 C29 O5 78.8(5) . . . . ?
C20 C19 C18 C17 -157.5(3) . . . . ?
C20 C19 C15 C16 127.7(4) . . . . ?
C20 C19 C15 C12 -105.0(4) . . . . ?
C20 C19 C15 C11 0.8(5) . . . . ?
C15 C16 C23 C24 -64.2(6) . . . . ?
C15 C16 C23 C28 116.1(4) . . . . ?
C15 C16 C17 C18 -36.0(4) . . . . ?
C15 C16 C17 C22 81.0(4) . . . . ?
C15 C16 C17 C29 -153.3(3) . . . . ?
C15 C12 C8 C7 153.9(4) . . . . ?
C15 C12 C8 C9 40.1(4) . . . . ?
C15 C12 C13 C14 -32.1(4) . . . . ?
C15 C19 C18 C17 -29.3(4) . . . . ?
C15 C19 C20 C21 134.3(5) . . . . ?
C15 C11 C9 C10 -148.6(4) . . . . ?
C15 C11 C9 C8 -34.5(4) . . . . ?
C15 C11 C14 C13 35.7(4) . . . . ?
C28 C23 C24 C25 1.5(6) . . . . ?
C22 C17 C18 C19 -79.7(4) . . . . ?
C22 C17 C29 O4 141.6(4) . . . . ?
C22 C17 C29 O5 -41.4(5) . . . . ?
C8 C12 C15 C16 -176.2(3) . . . . ?
C8 C12 C15 C19 62.8(4) . . . . ?
C8 C12 C15 C11 -58.7(3) . . . . ?
C8 C12 C13 C14 71.2(4) . . . . ?
C11 C14 C13 C12 -2.1(4) . . . . ?
C29 C17 C18 C19 159.4(3) . . . . ?
C1 N1 C10 O2 -2.0(7) . . . . ?
C1 N1 C10 C9 176.4(4) . . . . ?
C1 N1 C7 O1 2.4(7) . . . . ?
C1 N1 C7 C8 -178.2(4) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C1 C6 C5 C4 0.2(8) . . . . ?
C7 N1 C10 O2 179.5(4) . . . . ?
C7 N1 C10 C9 -2.1(5) . . . . ?
C7 N1 C1 C2 102.4(5) . . . . ?
C7 N1 C1 C6 -77.6(6) . . . . ?
C7 C8 C9 C10 -2.7(4) . . . . ?
C7 C8 C9 C11 -124.0(3) . . . . ?
C9 C8 C7 N1 1.6(4) . . . . ?
C9 C8 C7 O1 -179.0(4) . . . . ?
C9 C11 C14 C13 -69.6(4) . . . . ?
C14 C11 C9 C10 -43.9(5) . . . . ?
C14 C11 C9 C8 70.1(4) . . . . ?
C2 C1 C6 C5 0.1(8) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
C13 C12 C15 C16 -68.3(4) . . . . ?
C13 C12 C15 C19 170.6(3) . . . . ?
C13 C12 C15 C11 49.1(3) . . . . ?
C13 C12 C8 C7 49.5(5) . . . . ?
C13 C12 C8 C9 -64.3(4) . . . . ?
C31 O3 C26 C25 0.1(7) . . . . ?
C31 O3 C26 C27 -178.9(5) . . . . ?
C6 C1 C2 C3 -0.4(8) . . . . ?
C30 O5 C29 O4 3.3(7) . . . . ?
C30 O5 C29 C17 -173.7(4) . . . . ?
C3 C4 C5 C6 -0.1(9) . . . . ?

_olex2_date_sample_data_collection 2018-12-13
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_zhangsc_0329
_database_code_depnum_ccdc_archive 'CCDC 1906465'
loop_
_audit_author_name
_audit_author_address
Y.L.Shao
;LanZhou University
China
;
_audit_update_record             
;
2019-03-30 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;
_audit_creation_date             2019-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H25 N3 O3'
_chemical_formula_sum            'C30 H25 N3 O3'
_chemical_formula_weight         475.53
_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'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9859(13)
_cell_length_b                   10.004(2)
_cell_length_c                   15.8029(18)
_cell_angle_alpha                97.570(13)
_cell_angle_beta                 90.211(11)
_cell_angle_gamma                115.564(17)
_cell_volume                     1267.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2657
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      68.9480
_cell_measurement_theta_min      9.8000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8173
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         4.955
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   94.00  128.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000   90.0000 17

#__ type_ start__ end____ width___ exp.time_
  2 omega  134.00  176.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000   90.0000 21

#__ type_ start__ end____ width___ exp.time_
  3 omega   72.00  122.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   46.00  178.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -12.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega   90.00  116.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 13

#__ type_ start__ end____ width___ exp.time_
  6 omega   49.00  127.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 omega   59.00  107.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 24

#__ type_ start__ end____ width___ exp.time_
  8 omega   99.00  125.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 13

#__ type_ start__ end____ width___ exp.time_
  9 omega   65.00  109.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 22

#__ type_ start__ end____ width___ exp.time_
 10 omega   53.00   79.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 13

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00  102.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -120.0000 31

#__ type_ start__ end____ width___ exp.time_
 12 omega   45.00  109.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
 13 omega   36.00   88.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00   91.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   45.00  111.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
 16 omega   49.00  103.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   49.00   83.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  150.0000 17

#__ type_ start__ end____ width___ exp.time_
 18 omega   46.00   72.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 13

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00   90.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   31.00  125.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
 21 omega   36.00   62.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 13

#__ type_ start__ end____ width___ exp.time_
 22 omega   37.00   83.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 23

#__ type_ start__ end____ width___ exp.time_
 23 omega   31.00   71.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000  -30.0000 20

#__ type_ start__ end____ width___ exp.time_
 24 omega  -13.00   69.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
 25 omega  -15.00   59.00   2.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 37

#__ type_ start__ end____ width___ exp.time_
 26 omega   31.00   67.00   2.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 18

#__ type_ start__ end____ width___ exp.time_
 27 omega  -14.00   36.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 28 omega  -15.00   79.00   2.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
 29 omega  -71.00  -23.00   2.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  149.0000   36.0000 24
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0656288000
_diffrn_orient_matrix_UB_12      -0.1674062000
_diffrn_orient_matrix_UB_13      0.0080761000
_diffrn_orient_matrix_UB_21      -0.1372622000
_diffrn_orient_matrix_UB_22      -0.0383784000
_diffrn_orient_matrix_UB_23      -0.0703599000
_diffrn_orient_matrix_UB_31      0.1146005000
_diffrn_orient_matrix_UB_32      -0.0168554000
_diffrn_orient_matrix_UB_33      -0.0685534000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3530
_reflns_number_total             4466
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+0.1938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1273
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C25(H25), C26(H26), C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
O1 O 0.31595(17) 0.75395(16) 0.15671(10) 0.0594(4) Uani 1 1 d . . . . .
O2 O 0.37957(16) 0.46393(17) 0.34044(9) 0.0560(4) Uani 1 1 d . . . . .
O3 O -0.2822(3) 0.2432(2) 0.57911(9) 0.0789(5) Uani 1 1 d . . . . .
N1 N 0.38714(17) 0.62545(17) 0.24719(9) 0.0403(4) Uani 1 1 d . . . . .
N2 N -0.4502(3) 0.3500(3) 0.05596(12) 0.0690(6) Uani 1 1 d . . . . .
N3 N -0.6625(2) 0.1274(2) 0.26690(12) 0.0584(5) Uani 1 1 d . . . . .
C1 C 0.04616(19) 0.2883(2) 0.22265(11) 0.0358(4) Uani 1 1 d . . . . .
H1 H 0.020325 0.204607 0.254924 0.043 Uiso 1 1 calc R . . . .
C2 C 0.1253(2) 0.4475(2) 0.27608(11) 0.0361(4) Uani 1 1 d . . . . .
H2 H 0.068561 0.451362 0.328539 0.043 Uiso 1 1 calc R . . . .
C3 C 0.1027(2) 0.5447(2) 0.21449(11) 0.0367(4) Uani 1 1 d . . . . .
H3 H 0.037532 0.595856 0.238787 0.044 Uiso 1 1 calc R . . . .
C4 C 0.0103(2) 0.4301(2) 0.13247(10) 0.0350(4) Uani 1 1 d . . . . .
H4 H -0.044706 0.463821 0.092229 0.042 Uiso 1 1 calc R . . . .
C5 C -0.10378(19) 0.29062(19) 0.17403(10) 0.0321(4) Uani 1 1 d . . . . .
C6 C -0.1999(2) 0.1414(2) 0.11026(11) 0.0377(4) Uani 1 1 d . . . . .
H6 H -0.152950 0.072104 0.119669 0.045 Uiso 1 1 calc R . . . .
C7 C -0.3787(2) 0.0755(2) 0.13784(12) 0.0410(4) Uani 1 1 d . . . . .
H7A H -0.456542 0.019541 0.089082 0.049 Uiso 1 1 calc R . . . .
H7B H -0.392407 0.009801 0.180134 0.049 Uiso 1 1 calc R . . . .
C8 C -0.4042(2) 0.2124(2) 0.17600(11) 0.0377(4) Uani 1 1 d . . . . .
C9 C -0.23621(19) 0.3181(2) 0.22906(10) 0.0344(4) Uani 1 1 d . . . . .
H9 H -0.217816 0.421741 0.227888 0.041 Uiso 1 1 calc R . . . .
C10 C 0.3080(2) 0.5077(2) 0.29463(11) 0.0403(4) Uani 1 1 d . . . . .
C11 C 0.2762(2) 0.6554(2) 0.20025(12) 0.0411(4) Uani 1 1 d . . . . .
C12 C 0.5636(2) 0.7006(2) 0.24502(13) 0.0440(4) Uani 1 1 d . . . . .
C13 C 0.6332(2) 0.7065(3) 0.16741(14) 0.0559(5) Uani 1 1 d . . . . .
H13 H 0.567049 0.664623 0.116663 0.067 Uiso 1 1 calc R . . . .
C14 C 0.8047(3) 0.7766(3) 0.16644(17) 0.0675(7) Uani 1 1 d . . . . .
H14 H 0.853797 0.781575 0.114527 0.081 Uiso 1 1 calc R . . . .
C15 C 0.9015(3) 0.8381(3) 0.24115(18) 0.0688(7) Uani 1 1 d . . . . .
H15 H 1.015944 0.884846 0.239813 0.083 Uiso 1 1 calc R . . . .
C16 C 0.8302(3) 0.8311(3) 0.31819(17) 0.0669(7) Uani 1 1 d . . . . .
H16 H 0.896526 0.873233 0.368857 0.080 Uiso 1 1 calc R . . . .
C17 C 0.6599(2) 0.7614(2) 0.32062(14) 0.0560(5) Uani 1 1 d . . . . .
H17 H 0.611264 0.755827 0.372678 0.067 Uiso 1 1 calc R . . . .
C18 C 0.1552(2) 0.2946(2) 0.14921(11) 0.0414(4) Uani 1 1 d . . . . .
H18 H 0.225062 0.247881 0.142579 0.050 Uiso 1 1 calc R . . . .
C19 C 0.1346(2) 0.3773(2) 0.09612(11) 0.0408(4) Uani 1 1 d . . . . .
H19 H 0.186817 0.399275 0.045643 0.049 Uiso 1 1 calc R . . . .
C20 C -0.1980(2) 0.1538(2) 0.01665(12) 0.0449(5) Uani 1 1 d . . . . .
H20 H -0.215496 0.231641 -0.000458 0.054 Uiso 1 1 calc R . . . .
C21 C -0.1733(3) 0.0625(3) -0.04243(16) 0.0642(7) Uani 1 1 d . . . . .
H21A H -0.175(3) 0.074(3) -0.1054(18) 0.084(8) Uiso 1 1 d . . . . .
H21B H -0.144(3) -0.007(3) -0.0239(15) 0.068(8) Uiso 1 1 d . . . . .
C22 C -0.4328(2) 0.2891(2) 0.10834(12) 0.0448(5) Uani 1 1 d . . . . .
C23 C -0.5488(2) 0.1677(2) 0.22865(12) 0.0438(4) Uani 1 1 d . . . . .
C24 C -0.2435(2) 0.2935(2) 0.32138(11) 0.0365(4) Uani 1 1 d . . . . .
C25 C -0.2599(3) 0.3974(2) 0.38283(12) 0.0516(5) Uani 1 1 d . . . . .
H25 H -0.263045 0.482079 0.366382 0.062 Uiso 1 1 calc R . . . .
C26 C -0.2716(3) 0.3787(3) 0.46785(14) 0.0678(7) Uani 1 1 d . . . . .
H26 H -0.281257 0.450863 0.508007 0.081 Uiso 1 1 calc R . . . .
C27 C -0.2689(3) 0.2528(3) 0.49339(12) 0.0529(5) Uani 1 1 d . . . . .
C28 C -0.2530(2) 0.1472(2) 0.43393(12) 0.0462(5) Uani 1 1 d . . . . .
H28 H -0.249962 0.062716 0.450800 0.055 Uiso 1 1 calc R . . . .
C29 C -0.2414(2) 0.1674(2) 0.34840(11) 0.0418(4) Uani 1 1 d . . . . .
H29 H -0.232037 0.095000 0.308337 0.050 Uiso 1 1 calc R . . . .
C30 C -0.2892(3) 0.1124(3) 0.60713(14) 0.0708(7) Uani 1 1 d . . . . .
H30A H -0.379942 0.026157 0.576698 0.106 Uiso 1 1 calc GR . . . .
H30B H -0.304527 0.117230 0.667348 0.106 Uiso 1 1 calc GR . . . .
H30C H -0.187739 0.104906 0.596397 0.106 Uiso 1 1 calc GR . . . .


_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 C11 1.204(2) . ?
O2 C10 1.206(2) . ?
O3 C27 1.373(2) . ?
O3 C30 1.412(3) . ?
N1 C10 1.403(2) . ?
N1 C11 1.394(2) . ?
N1 C12 1.435(2) . ?
N2 C22 1.138(3) . ?
N3 C23 1.134(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.556(2) . ?
C1 C5 1.559(2) . ?
C1 C18 1.511(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.534(2) . ?
C2 C10 1.497(2) . ?
C3 H3 0.9800 . ?
C3 C4 1.569(2) . ?
C3 C11 1.513(2) . ?
C4 H4 0.9800 . ?
C4 C5 1.562(2) . ?
C4 C19 1.513(2) . ?
C5 C6 1.573(2) . ?
C5 C9 1.573(2) . ?
C6 H6 0.9800 . ?
C6 C7 1.540(2) . ?
C6 C20 1.500(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.532(3) . ?
C8 C9 1.575(2) . ?
C8 C22 1.477(3) . ?
C8 C23 1.478(2) . ?
C9 H9 0.9800 . ?
C9 C24 1.508(2) . ?
C12 C13 1.375(3) . ?
C12 C17 1.376(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.392(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.318(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.307(3) . ?
C21 H21A 1.02(3) . ?
C21 H21B 0.92(2) . ?
C24 C25 1.383(3) . ?
C24 C29 1.391(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(3) . ?
C27 C28 1.375(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.390(2) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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
C27 O3 C30 117.77(18) . . ?
C10 N1 C12 122.67(15) . . ?
C11 N1 C10 112.82(14) . . ?
C11 N1 C12 124.45(15) . . ?
C2 C1 H1 115.9 . . ?
C2 C1 C5 101.56(13) . . ?
C5 C1 H1 115.9 . . ?
C18 C1 H1 115.9 . . ?
C18 C1 C2 105.77(14) . . ?
C18 C1 C5 99.59(13) . . ?
C1 C2 H2 111.5 . . ?
C3 C2 C1 102.66(13) . . ?
C3 C2 H2 111.5 . . ?
C10 C2 C1 113.47(14) . . ?
C10 C2 H2 111.5 . . ?
C10 C2 C3 105.76(14) . . ?
C2 C3 H3 111.4 . . ?
C2 C3 C4 103.91(14) . . ?
C4 C3 H3 111.4 . . ?
C11 C3 C2 104.93(13) . . ?
C11 C3 H3 111.4 . . ?
C11 C3 C4 113.41(14) . . ?
C3 C4 H4 116.3 . . ?
C5 C4 C3 100.59(13) . . ?
C5 C4 H4 116.3 . . ?
C19 C4 C3 104.94(13) . . ?
C19 C4 H4 116.3 . . ?
C19 C4 C5 100.02(14) . . ?
C1 C5 C4 92.36(12) . . ?
C1 C5 C6 111.25(13) . . ?
C1 C5 C9 117.69(13) . . ?
C4 C5 C6 115.75(13) . . ?
C4 C5 C9 112.86(14) . . ?
C6 C5 C9 106.84(13) . . ?
C5 C6 H6 107.9 . . ?
C7 C6 C5 105.45(13) . . ?
C7 C6 H6 107.9 . . ?
C20 C6 C5 116.95(15) . . ?
C20 C6 H6 107.9 . . ?
C20 C6 C7 110.46(14) . . ?
C6 C7 H7A 110.9 . . ?
C6 C7 H7B 110.9 . . ?
H7A C7 H7B 108.9 . . ?
C8 C7 C6 104.50(14) . . ?
C8 C7 H7A 110.9 . . ?
C8 C7 H7B 110.9 . . ?
C7 C8 C9 103.94(13) . . ?
C22 C8 C7 111.35(15) . . ?
C22 C8 C9 109.73(15) . . ?
C22 C8 C23 107.86(15) . . ?
C23 C8 C7 110.71(16) . . ?
C23 C8 C9 113.28(15) . . ?
C5 C9 C8 103.21(13) . . ?
C5 C9 H9 107.6 . . ?
C8 C9 H9 107.6 . . ?
C24 C9 C5 118.79(14) . . ?
C24 C9 C8 111.49(13) . . ?
C24 C9 H9 107.6 . . ?
O2 C10 N1 124.15(16) . . ?
O2 C10 C2 127.62(17) . . ?
N1 C10 C2 108.21(15) . . ?
O1 C11 N1 124.47(17) . . ?
O1 C11 C3 127.28(17) . . ?
N1 C11 C3 108.24(15) . . ?
C13 C12 N1 119.23(17) . . ?
C13 C12 C17 121.33(18) . . ?
C17 C12 N1 119.41(17) . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.6(2) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 119.1(2) . . ?
C12 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C1 C18 H18 125.7 . . ?
C19 C18 C1 108.61(16) . . ?
C19 C18 H18 125.7 . . ?
C4 C19 H19 126.3 . . ?
C18 C19 C4 107.37(15) . . ?
C18 C19 H19 126.3 . . ?
C6 C20 H20 117.8 . . ?
C21 C20 C6 124.3(2) . . ?
C21 C20 H20 117.8 . . ?
C20 C21 H21A 121.6(15) . . ?
C20 C21 H21B 116.7(15) . . ?
H21A C21 H21B 121(2) . . ?
N2 C22 C8 178.1(2) . . ?
N3 C23 C8 177.0(2) . . ?
C25 C24 C9 119.18(17) . . ?
C25 C24 C29 117.38(17) . . ?
C29 C24 C9 123.39(16) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.7(2) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
O3 C27 C26 116.0(2) . . ?
O3 C27 C28 124.2(2) . . ?
C28 C27 C26 119.79(19) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.60(19) . . ?
C29 C28 H28 120.2 . . ?
C24 C29 H29 119.2 . . ?
C28 C29 C24 121.52(18) . . ?
C28 C29 H29 119.2 . . ?
O3 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
O3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
O3 C27 C28 C29 179.6(2) . . . . ?
N1 C12 C13 C14 -178.4(2) . . . . ?
N1 C12 C17 C16 178.7(2) . . . . ?
C1 C2 C3 C4 0.81(16) . . . . ?
C1 C2 C3 C11 -118.51(14) . . . . ?
C1 C2 C10 O2 -68.5(2) . . . . ?
C1 C2 C10 N1 110.08(17) . . . . ?
C1 C5 C6 C7 122.06(15) . . . . ?
C1 C5 C6 C20 -114.76(16) . . . . ?
C1 C5 C9 C8 -142.59(15) . . . . ?
C1 C5 C9 C24 -18.6(2) . . . . ?
C1 C18 C19 C4 0.09(19) . . . . ?
C2 C1 C5 C4 57.86(14) . . . . ?
C2 C1 C5 C6 176.72(13) . . . . ?
C2 C1 C5 C9 -59.57(18) . . . . ?
C2 C1 C18 C19 -70.75(17) . . . . ?
C2 C3 C4 C5 35.91(15) . . . . ?
C2 C3 C4 C19 -67.57(16) . . . . ?
C2 C3 C11 O1 -179.14(19) . . . . ?
C2 C3 C11 N1 0.57(19) . . . . ?
C3 C2 C10 O2 179.77(19) . . . . ?
C3 C2 C10 N1 -1.68(19) . . . . ?
C3 C4 C5 C1 -56.47(14) . . . . ?
C3 C4 C5 C6 -171.47(13) . . . . ?
C3 C4 C5 C9 65.00(16) . . . . ?
C3 C4 C19 C18 69.53(18) . . . . ?
C4 C3 C11 O1 68.1(3) . . . . ?
C4 C3 C11 N1 -112.16(16) . . . . ?
C4 C5 C6 C7 -134.25(15) . . . . ?
C4 C5 C6 C20 -11.1(2) . . . . ?
C4 C5 C9 C8 111.65(15) . . . . ?
C4 C5 C9 C24 -124.40(16) . . . . ?
C5 C1 C2 C3 -37.51(15) . . . . ?
C5 C1 C2 C10 -151.15(14) . . . . ?
C5 C1 C18 C19 34.25(18) . . . . ?
C5 C4 C19 C18 -34.37(17) . . . . ?
C5 C6 C7 C8 29.85(17) . . . . ?
C5 C6 C20 C21 135.7(2) . . . . ?
C5 C9 C24 C25 135.92(18) . . . . ?
C5 C9 C24 C29 -46.8(2) . . . . ?
C6 C5 C9 C8 -16.68(17) . . . . ?
C6 C5 C9 C24 107.27(16) . . . . ?
C6 C7 C8 C9 -40.75(17) . . . . ?
C6 C7 C8 C22 77.31(17) . . . . ?
C6 C7 C8 C23 -162.70(14) . . . . ?
C7 C6 C20 C21 -103.7(2) . . . . ?
C7 C8 C9 C5 35.15(16) . . . . ?
C7 C8 C9 C24 -93.47(16) . . . . ?
C8 C9 C24 C25 -104.3(2) . . . . ?
C8 C9 C24 C29 73.0(2) . . . . ?
C9 C5 C6 C7 -7.63(17) . . . . ?
C9 C5 C6 C20 115.56(16) . . . . ?
C9 C24 C25 C26 178.3(2) . . . . ?
C9 C24 C29 C28 -178.20(16) . . . . ?
C10 N1 C11 O1 177.98(19) . . . . ?
C10 N1 C11 C3 -1.7(2) . . . . ?
C10 N1 C12 C13 123.9(2) . . . . ?
C10 N1 C12 C17 -54.2(3) . . . . ?
C10 C2 C3 C4 119.98(14) . . . . ?
C10 C2 C3 C11 0.67(18) . . . . ?
C11 N1 C10 O2 -179.21(18) . . . . ?
C11 N1 C10 C2 2.2(2) . . . . ?
C11 N1 C12 C13 -53.0(3) . . . . ?
C11 N1 C12 C17 128.9(2) . . . . ?
C11 C3 C4 C5 149.26(14) . . . . ?
C11 C3 C4 C19 45.78(19) . . . . ?
C12 N1 C10 O2 3.6(3) . . . . ?
C12 N1 C10 C2 -175.05(16) . . . . ?
C12 N1 C11 O1 -4.8(3) . . . . ?
C12 N1 C11 C3 175.44(16) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C12 C17 C16 0.6(3) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C12 -0.5(4) . . . . ?
C17 C12 C13 C14 -0.4(3) . . . . ?
C18 C1 C2 C3 66.05(16) . . . . ?
C18 C1 C2 C10 -47.59(18) . . . . ?
C18 C1 C5 C4 -50.55(15) . . . . ?
C18 C1 C5 C6 68.30(16) . . . . ?
C18 C1 C5 C9 -167.98(14) . . . . ?
C19 C4 C5 C1 50.95(14) . . . . ?
C19 C4 C5 C6 -64.06(16) . . . . ?
C19 C4 C5 C9 172.42(13) . . . . ?
C20 C6 C7 C8 -97.38(17) . . . . ?
C22 C8 C9 C5 -84.03(17) . . . . ?
C22 C8 C9 C24 147.35(15) . . . . ?
C23 C8 C9 C5 155.38(15) . . . . ?
C23 C8 C9 C24 26.8(2) . . . . ?
C24 C25 C26 C27 -0.7(4) . . . . ?
C25 C24 C29 C28 -0.8(3) . . . . ?
C25 C26 C27 O3 -179.6(2) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C27 C28 C29 C24 0.8(3) . . . . ?
C29 C24 C25 C26 0.8(3) . . . . ?
C30 O3 C27 C26 176.6(2) . . . . ?
C30 O3 C27 C28 -3.7(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.534 -0.534 0.500 116.3 13.4 ?


_olex2_date_sample_data_collection 2019-03-29
_olex2_submission_special_instructions 'No special instructions were received'
