# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 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_1433-1
_database_code_depnum_ccdc_archive 'CCDC 1997498'
loop_
_audit_author_name
_audit_author_address
'Heejo Moon'
;Seoul National University
South Korea
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_audit_creation_date             2020-03-04
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:19:11 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H27 N3 O5'
_chemical_formula_sum            'C21 H27 N3 O5'
_chemical_formula_weight         401.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H27 N3 O5'
_chemical_oxdiff_usercomment     ODZ-1
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      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_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                   22.1636(12)
_cell_length_b                   12.4096(7)
_cell_length_c                   8.0919(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.568(6)
_cell_angle_gamma                90
_cell_volume                     2200.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4768
_cell_measurement_temperature    294.34(11)
_cell_measurement_theta_max      25.8620
_cell_measurement_theta_min      3.0180
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23731
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_min         2.480
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.34(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2262
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -38.00   1.00   25.35    --  -11.20 -54.00 -55.00   45
  2  ω    -39.00  61.00   1.00   25.35    --  -11.20  54.00  88.00  100
  3  ω    -29.00  -3.00   1.00   25.35    --  -11.20 -54.00 -55.00   26
  4  ω    -85.00  13.00   1.00   25.35    --  -11.20 -38.00  30.00   98
  5  ω    -85.00  13.00   1.00   25.35    --  -11.20 -38.00 150.00   98
  6  ω    -12.00  30.00   1.00   25.35    --  -11.20 -99.00-180.00   42
  7  ω     18.00  44.00   1.00   25.35    --   11.83 -99.00  60.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0203996000
_diffrn_orient_matrix_UB_12      0.0398443000
_diffrn_orient_matrix_UB_13      -0.0382625000
_diffrn_orient_matrix_UB_21      -0.0060247000
_diffrn_orient_matrix_UB_22      0.0166808000
_diffrn_orient_matrix_UB_23      0.0797767000
_diffrn_orient_matrix_UB_31      0.0243961000
_diffrn_orient_matrix_UB_32      0.0374362000
_diffrn_orient_matrix_UB_33      0.0051863000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2755
_reflns_number_total             4552
_reflns_odcompleteness_completeness 99.92
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4552
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.066
_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)+(0.0547P)²+1.2595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1835
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C20') \\sim Ueq, Uanis(C21') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Sof(H19A)=Sof(C20')=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21')=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=1-FVAR(1)
 Sof(H19)=Sof(C020)=Sof(H02A)=Sof(H02B)=Sof(H02C)=Sof(C021)=Sof(H02D)=
 Sof(H02E)=Sof(H02F)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C3(H3A), C19(H19), C19(H19A)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C9(H9), C14(H14), C16(H16), N3(H3), C10(H10)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C),
 C020(H02A,H02B,H02C), C20'(H20A,H20B,H20C), C021(H02D,H02E,H02F), C21'(H21A,
 H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O2 O 0.75229(8) 0.46156(14) 0.2262(3) 0.0582(5) Uani 1 1 d . . . . .
C8 C 0.65784(11) 0.6607(2) -0.1417(3) 0.0438(6) Uani 1 1 d . . . . .
C6 C 0.74882(11) 0.6239(2) 0.0592(3) 0.0450(6) Uani 1 1 d . . . . .
N2 N 0.84018(9) 0.72738(18) 0.0884(3) 0.0523(6) Uani 1 1 d . . . . .
C5 C 0.80855(11) 0.6564(2) 0.1479(4) 0.0480(6) Uani 1 1 d . . . . .
H5 H 0.823447 0.624247 0.249653 0.058 Uiso 1 1 calc R U . . .
O5 O 0.92417(9) 0.86734(16) -0.0053(3) 0.0621(6) Uani 1 1 d . . . . .
C7 C 0.71675(11) 0.6872(2) -0.0629(3) 0.0466(6) Uani 1 1 d . . . . .
H7 H 0.734775 0.750081 -0.094636 0.056 Uiso 1 1 calc R U . . .
C15 C 0.63048(11) 0.5635(2) -0.0980(3) 0.0451(6) Uani 1 1 d . . . . .
C17 C 0.71986(11) 0.5288(2) 0.1015(3) 0.0466(6) Uani 1 1 d . . . . .
O3 O 0.70453(10) 0.54464(19) 0.4171(3) 0.0782(7) Uani 1 1 d . . . . .
C9 C 0.62302(12) 0.7290(2) -0.2579(4) 0.0537(7) Uani 1 1 d . . . . .
H9 H 0.640460 0.792322 -0.289950 0.064 Uiso 1 1 calc R U . . .
C14 C 0.56982(12) 0.5395(2) -0.1699(4) 0.0554(7) Uani 1 1 d . . . . .
H14 H 0.552183 0.475334 -0.141687 0.066 Uiso 1 1 calc R U . . .
C4 C 0.93204(12) 0.8245(2) 0.1304(4) 0.0530(7) Uani 1 1 d . . . . .
C16 C 0.66427(12) 0.4974(2) 0.0250(4) 0.0505(7) Uani 1 1 d . . . . .
H16 H 0.648125 0.431982 0.053347 0.061 Uiso 1 1 calc R U . . .
C13 C 0.53618(12) 0.6088(3) -0.2808(4) 0.0589(8) Uani 1 1 d . . . . .
N3 N 0.89429(9) 0.7536(2) 0.1875(3) 0.0595(7) Uani 1 1 d . . . . .
H3 H 0.903731 0.724902 0.284619 0.071 Uiso 1 1 calc R U . . .
O4 O 0.98036(9) 0.84103(18) 0.2490(3) 0.0752(7) Uani 1 1 d . . . . .
C18 C 0.73916(12) 0.4788(2) 0.3818(4) 0.0503(7) Uani 1 1 d . . . . .
O1 O 0.77140(11) 0.41164(18) 0.4827(3) 0.0799(7) Uani 1 1 d . . . . .
C10 C 0.56487(12) 0.7050(3) -0.3242(4) 0.0617(8) Uani 1 1 d . . . . .
H10 H 0.543218 0.752499 -0.399769 0.074 Uiso 1 1 calc R U . . .
N1 N 0.47674(12) 0.5857(3) -0.3494(4) 0.0845(9) Uani 1 1 d . . . . .
C3 C 1.02923(15) 0.9074(3) 0.2028(5) 0.0787(10) Uani 1 1 d . . . . .
H3A H 1.011656 0.969006 0.136643 0.094 Uiso 1 1 calc R U . . .
C12 C 0.44954(15) 0.4846(3) -0.3114(5) 0.0940(13) Uani 1 1 d . . . . .
H12A H 0.474171 0.426043 -0.340983 0.141 Uiso 1 1 calc R U . . .
H12B H 0.409307 0.479126 -0.373961 0.141 Uiso 1 1 calc R U . . .
H12C H 0.447083 0.481355 -0.194067 0.141 Uiso 1 1 calc R U . . .
C19 C 0.76666(17) 0.4214(3) 0.6625(4) 0.0758(9) Uani 1 1 d . U . . .
H19 H 0.731098 0.466032 0.674459 0.091 Uiso 0.885(19) 1 calc R U P A 1
H19A H 0.753448 0.493892 0.689082 0.091 Uiso 0.115(19) 1 calc R U P A 2
C11 C 0.43726(16) 0.6667(4) -0.4344(6) 0.1152(16) Uani 1 1 d . . . . .
H11A H 0.428323 0.719884 -0.355386 0.173 Uiso 1 1 calc R U . . .
H11B H 0.399985 0.633722 -0.486037 0.173 Uiso 1 1 calc R U . . .
H11C H 0.457132 0.700450 -0.518433 0.173 Uiso 1 1 calc R U . . .
C1 C 1.0645(2) 0.9467(5) 0.3611(6) 0.155(2) Uani 1 1 d . U . . .
H1A H 1.040759 0.998926 0.410761 0.232 Uiso 1 1 calc R U . . .
H1B H 1.101692 0.979320 0.338707 0.232 Uiso 1 1 calc R U . . .
H1C H 1.073862 0.887222 0.436448 0.232 Uiso 1 1 calc R U . . .
C2 C 1.0667(2) 0.8433(5) 0.1029(8) 0.156(2) Uani 1 1 d . . . . .
H2A H 1.082889 0.781661 0.166250 0.235 Uiso 1 1 calc R U . . .
H2B H 1.099645 0.886700 0.075493 0.235 Uiso 1 1 calc R U . . .
H2C H 1.041881 0.819712 0.001896 0.235 Uiso 1 1 calc R U . . .
C020 C 0.7563(8) 0.3117(6) 0.7238(9) 0.158(5) Uani 0.885(19) 1 d . . P A 1
H02A H 0.759652 0.312747 0.843418 0.238 Uiso 0.885(19) 1 calc R U P A 1
H02B H 0.786254 0.263453 0.691097 0.238 Uiso 0.885(19) 1 calc R U P A 1
H02C H 0.716243 0.287669 0.676604 0.238 Uiso 0.885(19) 1 calc R U P A 1
C20' C 0.723(2) 0.344(4) 0.691(7) 0.086(14) Uani 0.115(19) 1 d . U P A 2
H20A H 0.684240 0.363083 0.630557 0.129 Uiso 0.115(19) 1 calc R U P A 2
H20B H 0.720781 0.340876 0.808496 0.129 Uiso 0.115(19) 1 calc R U P A 2
H20C H 0.735335 0.274695 0.654192 0.129 Uiso 0.115(19) 1 calc R U P A 2
C021 C 0.8214(3) 0.4768(10) 0.7413(9) 0.128(4) Uani 0.885(19) 1 d . . P A 1
H02D H 0.822403 0.548253 0.696134 0.192 Uiso 0.885(19) 1 calc R U P A 1
H02E H 0.856875 0.437750 0.720084 0.192 Uiso 0.885(19) 1 calc R U P A 1
H02F H 0.821152 0.481064 0.859648 0.192 Uiso 0.885(19) 1 calc R U P A 1
C21' C 0.831(2) 0.397(7) 0.757(6) 0.118(19) Uani 0.115(19) 1 d . U P A 2
H21A H 0.841143 0.322749 0.738368 0.177 Uiso 0.115(19) 1 calc R U P A 2
H21B H 0.831618 0.408617 0.874216 0.177 Uiso 0.115(19) 1 calc R U P A 2
H21C H 0.860297 0.442904 0.716406 0.177 Uiso 0.115(19) 1 calc R U P A 2


_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
O2 C17 1.419(3) . ?
O2 C18 1.351(3) . ?
C8 C7 1.404(3) . ?
C8 C15 1.418(3) . ?
C8 C9 1.408(4) . ?
C6 C5 1.465(3) . ?
C6 C7 1.374(4) . ?
C6 C17 1.410(3) . ?
N2 C5 1.265(3) . ?
N2 N3 1.379(3) . ?
C5 H5 0.9300 . ?
O5 C4 1.209(3) . ?
C7 H7 0.9300 . ?
C15 C14 1.415(3) . ?
C15 C16 1.414(4) . ?
C17 C16 1.351(4) . ?
O3 C18 1.185(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.353(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.379(4) . ?
C4 N3 1.343(3) . ?
C4 O4 1.343(3) . ?
C16 H16 0.9300 . ?
C13 C10 1.420(4) . ?
C13 N1 1.381(4) . ?
N3 H3 0.8600 . ?
O4 C3 1.453(4) . ?
C18 O1 1.303(3) . ?
O1 C19 1.479(4) . ?
C10 H10 0.9300 . ?
N1 C12 1.445(5) . ?
N1 C11 1.439(5) . ?
C3 H3A 0.9800 . ?
C3 C1 1.480(5) . ?
C3 C2 1.475(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C19 H19 0.9800 . ?
C19 H19A 0.9800 . ?
C19 C020 1.478(7) . ?
C19 C20' 1.40(5) . ?
C19 C021 1.457(6) . ?
C19 C21' 1.55(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C20' H20A 0.9600 . ?
C20' H20B 0.9600 . ?
C20' H20C 0.9600 . ?
C021 H02D 0.9600 . ?
C021 H02E 0.9600 . ?
C021 H02F 0.9600 . ?
C21' H21A 0.9600 . ?
C21' H21B 0.9600 . ?
C21' H21C 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
C18 O2 C17 114.4(2) . . ?
C7 C8 C15 119.3(2) . . ?
C7 C8 C9 122.8(2) . . ?
C9 C8 C15 117.8(2) . . ?
C7 C6 C5 121.9(2) . . ?
C7 C6 C17 116.6(2) . . ?
C17 C6 C5 121.4(2) . . ?
C5 N2 N3 115.2(2) . . ?
C6 C5 H5 119.5 . . ?
N2 C5 C6 121.1(2) . . ?
N2 C5 H5 119.5 . . ?
C8 C7 H7 118.7 . . ?
C6 C7 C8 122.6(2) . . ?
C6 C7 H7 118.7 . . ?
C14 C15 C8 119.5(2) . . ?
C16 C15 C8 117.8(2) . . ?
C16 C15 C14 122.6(2) . . ?
C6 C17 O2 117.7(2) . . ?
C16 C17 O2 119.1(2) . . ?
C16 C17 C6 123.1(2) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(3) . . ?
C10 C9 H9 119.1 . . ?
C15 C14 H14 119.2 . . ?
C13 C14 C15 121.6(3) . . ?
C13 C14 H14 119.2 . . ?
O5 C4 N3 126.0(2) . . ?
O5 C4 O4 125.0(3) . . ?
N3 C4 O4 109.0(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C14 C13 C10 117.8(2) . . ?
C14 C13 N1 121.5(3) . . ?
N1 C13 C10 120.7(3) . . ?
N2 N3 H3 120.4 . . ?
C4 N3 N2 119.2(2) . . ?
C4 N3 H3 120.4 . . ?
C4 O4 C3 116.6(2) . . ?
O3 C18 O2 124.8(3) . . ?
O3 C18 O1 127.2(3) . . ?
O1 C18 O2 108.0(2) . . ?
C18 O1 C19 116.8(2) . . ?
C9 C10 C13 121.5(3) . . ?
C9 C10 H10 119.3 . . ?
C13 C10 H10 119.3 . . ?
C13 N1 C12 119.9(3) . . ?
C13 N1 C11 121.5(3) . . ?
C11 N1 C12 117.7(3) . . ?
O4 C3 H3A 109.4 . . ?
O4 C3 C1 106.4(3) . . ?
O4 C3 C2 109.7(3) . . ?
C1 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 C1 112.6(4) . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C19 H19 108.6 . . ?
O1 C19 H19A 111.0 . . ?
O1 C19 C21' 106(2) . . ?
C020 C19 O1 107.0(4) . . ?
C020 C19 H19 108.6 . . ?
C20' C19 O1 105(2) . . ?
C20' C19 H19A 111.0 . . ?
C20' C19 C21' 113(2) . . ?
C021 C19 O1 107.0(4) . . ?
C021 C19 H19 108.6 . . ?
C021 C19 C020 116.7(5) . . ?
C21' C19 H19A 111.0 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C19 C020 H02A 109.5 . . ?
C19 C020 H02B 109.5 . . ?
C19 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C19 C20' H20A 109.5 . . ?
C19 C20' H20B 109.5 . . ?
C19 C20' H20C 109.5 . . ?
H20A C20' H20B 109.5 . . ?
H20A C20' H20C 109.5 . . ?
H20B C20' H20C 109.5 . . ?
C19 C021 H02D 109.5 . . ?
C19 C021 H02E 109.5 . . ?
C19 C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C19 C21' H21A 109.5 . . ?
C19 C21' H21B 109.5 . . ?
C19 C21' H21C 109.5 . . ?
H21A C21' H21B 109.5 . . ?
H21A C21' H21C 109.5 . . ?
H21B C21' H21C 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
O2 C17 C16 C15 179.1(2) . . . . ?
O2 C18 O1 C19 176.4(2) . . . . ?
C8 C15 C14 C13 -0.6(4) . . . . ?
C8 C15 C16 C17 2.3(4) . . . . ?
C8 C9 C10 C13 -0.6(5) . . . . ?
C6 C17 C16 C15 -3.5(4) . . . . ?
C5 C6 C7 C8 -175.9(2) . . . . ?
C5 C6 C17 O2 -4.0(4) . . . . ?
C5 C6 C17 C16 178.6(2) . . . . ?
C5 N2 N3 C4 176.9(3) . . . . ?
O5 C4 N3 N2 -2.1(5) . . . . ?
O5 C4 O4 C3 -6.4(5) . . . . ?
C7 C8 C15 C14 176.4(2) . . . . ?
C7 C8 C15 C16 0.2(4) . . . . ?
C7 C8 C9 C10 -175.6(3) . . . . ?
C7 C6 C5 N2 -19.0(4) . . . . ?
C7 C6 C17 O2 179.4(2) . . . . ?
C7 C6 C17 C16 2.0(4) . . . . ?
C15 C8 C7 C6 -1.8(4) . . . . ?
C15 C8 C9 C10 1.4(4) . . . . ?
C15 C14 C13 C10 1.4(4) . . . . ?
C15 C14 C13 N1 -179.3(3) . . . . ?
C17 O2 C18 O3 -1.1(4) . . . . ?
C17 O2 C18 O1 179.5(2) . . . . ?
C17 C6 C5 N2 164.6(3) . . . . ?
C17 C6 C7 C8 0.7(4) . . . . ?
O3 C18 O1 C19 -3.0(4) . . . . ?
C9 C8 C7 C6 175.2(3) . . . . ?
C9 C8 C15 C14 -0.8(4) . . . . ?
C9 C8 C15 C16 -176.9(2) . . . . ?
C14 C15 C16 C17 -173.7(3) . . . . ?
C14 C13 C10 C9 -0.8(5) . . . . ?
C14 C13 N1 C12 -3.0(5) . . . . ?
C14 C13 N1 C11 166.0(4) . . . . ?
C4 O4 C3 C1 159.7(4) . . . . ?
C4 O4 C3 C2 -78.2(4) . . . . ?
C16 C15 C14 C13 175.3(3) . . . . ?
N3 N2 C5 C6 177.5(2) . . . . ?
N3 C4 O4 C3 174.0(3) . . . . ?
O4 C4 N3 N2 177.6(2) . . . . ?
C18 O2 C17 C6 95.1(3) . . . . ?
C18 O2 C17 C16 -87.4(3) . . . . ?
C18 O1 C19 C020 131.8(7) . . . . ?
C18 O1 C19 C20' 97(2) . . . . ?
C18 O1 C19 C021 -102.4(6) . . . . ?
C18 O1 C19 C21' -144(3) . . . . ?
C10 C13 N1 C12 176.3(3) . . . . ?
C10 C13 N1 C11 -14.7(5) . . . . ?
N1 C13 C10 C9 179.9(3) . . . . ?

_olex2_date_sample_data_collection 2020-03-02
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 9.670
_oxdiff_exptl_absorpt_empirical_full_min 0.309
