# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yj-2
_database_code_depnum_ccdc_archive 'CCDC 2014783'
loop_
_audit_author_name
_audit_author_address
'Jiyu Wang'
;Chengdu Institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;
_audit_creation_date             2020-04-08
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 N2 O4'
_chemical_formula_sum            'C30 H30 N2 O4'
_chemical_formula_weight         482.56
_chemical_absolute_configuration ad
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.14946(15)
_cell_length_b                   6.86531(7)
_cell_length_c                   15.15149(18)
_cell_angle_alpha                90
_cell_angle_beta                 108.1583(13)
_cell_angle_gamma                90
_cell_volume                     1200.84(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9367
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.4200
_cell_measurement_theta_min      3.0100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11875
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.548
_diffrn_reflns_theta_min         3.070
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  32.00   1.00    1.00    --  -40.98  57.00  90.00  101
  2  ω   -129.00  47.00   1.00    1.00    --  -40.98   0.00  60.00  176
  3  ω     17.00 115.00   1.00    1.00    --   40.98  37.00-150.00   98
  4  ω     23.00  97.00   1.00    1.00    --   40.98-125.00-150.00   74
  5  ω     23.00  97.00   1.00    1.00    --   40.98-125.00 -30.00   74
  6  ω     24.00 109.00   1.00    1.00    --  106.95 -94.00-120.00   85
  7  ω     24.00 109.00   1.00    1.00    --  106.95 -94.00  90.00   85
  8  ω     31.00 135.00   1.00    1.00    --  106.95 -30.00  60.00  104
  9  ω     79.00 178.00   1.00    1.00    --  106.95  30.00  30.00   99
 10  ω     81.00 178.00   1.00    1.00    --  106.95  45.00 150.00   97
 11  ω     74.00 178.00   1.00    1.00    --  106.95  77.00 150.00  104
 12  ω     35.00 136.00   1.00    1.00    --  106.95 -61.00 -60.00  101
 13  ω     34.00 133.00   1.00    1.00    --  106.95 -45.00-120.00   99
 14  ω     77.00 174.00   1.00    1.00    --  106.95  77.00  90.00   97
 15  ω     91.00 169.00   1.00    1.00    --  106.95  45.00-150.00   78
 16  ω     75.00 101.00   1.00    1.00    --  106.95  77.00-180.00   26
 17  ω    129.00 156.00   1.00    1.00    --  106.95  77.00-180.00   27
 18  ω     48.00 109.00   1.00    1.00    --  106.95 -94.00 -30.00   61
 19  ω     99.00 125.00   1.00    1.00    --  106.95  30.00-150.00   26
 20  ω   -117.00 -64.00   1.00    1.00    --  -41.23 -77.00  60.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0701845000
_diffrn_orient_matrix_UB_12      -0.1657781000
_diffrn_orient_matrix_UB_13      0.0253044000
_diffrn_orient_matrix_UB_21      0.1106666000
_diffrn_orient_matrix_UB_22      -0.0752764000
_diffrn_orient_matrix_UB_23      0.0731325000
_diffrn_orient_matrix_UB_31      -0.0252153000
_diffrn_orient_matrix_UB_32      0.1312291000
_diffrn_orient_matrix_UB_33      0.0738918000
_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'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                4644
_reflns_number_total             4737
_reflns_odcompleteness_completeness 99.91
_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.
 
 _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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 2030 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4737
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.026
_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)+(0.0580P)²+0.1239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0849
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25), C11(H11), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C12(H12A,H12B), C27(H27A,H27B), C15(H15A,H15B), C29(H29A,
 H29B), C28(H28A,H28B), C26(H26A,H26B), C13(H13A,H13B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C21(H21), C3(H3), C4(H4), C5(H5), C2(H2), C23(H23), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_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
O4 O 0.42591(10) 0.7887(2) 0.28665(8) 0.0214(3) Uani 1 1 d . . . . .
O3 O 0.60934(11) 0.7841(2) 0.06429(8) 0.0266(3) Uani 1 1 d . . . . .
O1 O 0.60587(10) 0.2936(2) 0.16634(8) 0.0269(3) Uani 1 1 d . . . . .
O2 O 0.41531(11) 0.2701(3) 0.43860(8) 0.0300(3) Uani 1 1 d . . . . .
N2 N 0.48976(12) 0.7736(2) 0.15698(9) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.38118(13) 0.3976(2) 0.12164(10) 0.0185(3) Uani 1 1 d . . . . .
C30 C 0.21881(16) 0.0993(3) 0.28422(13) 0.0219(4) Uani 1 1 d . . . . .
H30A H 0.258412 -0.005373 0.263478 0.026 Uiso 1 1 calc R U . . .
H30B H 0.239885 0.093082 0.351396 0.026 Uiso 1 1 calc R U . . .
C1 C 0.63961(14) 0.2978(3) 0.32937(11) 0.0191(3) Uani 1 1 d . . . . .
C6 C 0.58773(14) 0.2927(3) 0.39970(11) 0.0193(3) Uani 1 1 d . . . . .
C24 C 0.69105(14) 0.8044(3) 0.39402(11) 0.0202(3) Uani 1 1 d . . . . .
H24 H 0.653269 0.804041 0.438797 0.024 Uiso 1 1 calc R U . . .
C7 C 0.45851(14) 0.2892(3) 0.37613(11) 0.0208(3) Uani 1 1 d . . . . .
C19 C 0.63050(14) 0.7987(3) 0.29992(11) 0.0182(3) Uani 1 1 d . . . . .
C25 C 0.25648(13) 0.2971(3) 0.25480(11) 0.0191(3) Uani 1 1 d . . . . .
H25 H 0.225026 0.302954 0.186922 0.023 Uiso 1 1 calc R U . . .
C10 C 0.56603(14) 0.3080(3) 0.23084(11) 0.0189(3) Uani 1 1 d . . . . .
C12 C 0.19919(16) 0.5487(3) 0.02009(12) 0.0228(4) Uani 1 1 d . . . . .
H12A H 0.219024 0.517294 -0.035516 0.027 Uiso 1 1 calc R U . . .
H12B H 0.153959 0.441883 0.032600 0.027 Uiso 1 1 calc R U . . .
C17 C 0.59662(14) 0.7855(3) 0.14022(11) 0.0201(3) Uani 1 1 d . . . . .
C21 C 0.80570(15) 0.8051(3) 0.25606(12) 0.0240(3) Uani 1 1 d . . . . .
H21 H 0.842978 0.805254 0.210961 0.029 Uiso 1 1 calc R U . . .
C3 C 0.82781(14) 0.3002(3) 0.44338(12) 0.0249(4) Uani 1 1 d . . . . .
H3 H 0.908054 0.304353 0.458393 0.030 Uiso 1 1 calc R U . . .
C27 C 0.06508(17) 0.4404(3) 0.25117(14) 0.0292(4) Uani 1 1 d . . . . .
H27A H 0.027968 0.540207 0.277327 0.035 Uiso 1 1 calc R U . . .
H27B H 0.042989 0.461355 0.184619 0.035 Uiso 1 1 calc R U . . .
C8 C 0.38670(14) 0.3128(3) 0.27872(11) 0.0180(3) Uani 1 1 d . . . . .
C20 C 0.68624(14) 0.7986(3) 0.23261(11) 0.0200(3) Uani 1 1 d . . . . .
C9 C 0.43880(15) 0.3435(2) 0.21174(11) 0.0172(3) Uani 1 1 d . . . . .
C18 C 0.50345(14) 0.7877(3) 0.25228(10) 0.0180(3) Uani 1 1 d . . . . .
C15 C 0.30942(17) 0.9346(3) 0.06281(12) 0.0250(4) Uani 1 1 d . . . . .
H15A H 0.354370 1.036754 0.046095 0.030 Uiso 1 1 calc R U . . .
H15B H 0.292813 0.974715 0.118723 0.030 Uiso 1 1 calc R U . . .
C4 C 0.77663(15) 0.2942(3) 0.51353(11) 0.0244(4) Uani 1 1 d . . . . .
H4 H 0.823035 0.292842 0.575293 0.029 Uiso 1 1 calc R U . . .
C5 C 0.65692(15) 0.2902(3) 0.49240(11) 0.0226(3) Uani 1 1 d . . . . .
H5 H 0.623190 0.285962 0.539684 0.027 Uiso 1 1 calc R U . . .
C2 C 0.75929(15) 0.3001(3) 0.35076(12) 0.0225(3) Uani 1 1 d . . . . .
H2 H 0.793334 0.301567 0.303634 0.027 Uiso 1 1 calc R U . . .
C23 C 0.81138(15) 0.8108(3) 0.41806(12) 0.0240(4) Uani 1 1 d . . . . .
H23 H 0.855189 0.814574 0.480487 0.029 Uiso 1 1 calc R U . . .
C11 C 0.31018(14) 0.5735(3) 0.10206(11) 0.0176(3) Uani 1 1 d . . . . .
H11 H 0.288122 0.605219 0.157336 0.021 Uiso 1 1 calc R U . . .
C29 C 0.08796(16) 0.0744(3) 0.24176(13) 0.0250(4) Uani 1 1 d . . . . .
H29A H 0.064716 -0.048508 0.262118 0.030 Uiso 1 1 calc R U . . .
H29B H 0.068039 0.070707 0.174607 0.030 Uiso 1 1 calc R U . . .
C22 C 0.86774(15) 0.8115(3) 0.35073(12) 0.0260(4) Uani 1 1 d . . . . .
H22 H 0.948213 0.816365 0.369197 0.031 Uiso 1 1 calc R U . . .
C28 C 0.02212(16) 0.2410(3) 0.27003(14) 0.0308(4) Uani 1 1 d . . . . .
H28A H -0.059691 0.229408 0.235965 0.037 Uiso 1 1 calc R U . . .
H28B H 0.030951 0.229905 0.335703 0.037 Uiso 1 1 calc R U . . .
C26 C 0.19661(16) 0.4605(3) 0.29257(13) 0.0239(4) Uani 1 1 d . . . . .
H26A H 0.218781 0.452151 0.359741 0.029 Uiso 1 1 calc R U . . .
H26B H 0.220912 0.586418 0.276276 0.029 Uiso 1 1 calc R U . . .
C13 C 0.12730(16) 0.7357(3) 0.00424(13) 0.0291(4) Uani 1 1 d . . . . .
H13A H 0.057248 0.717418 -0.047636 0.035 Uiso 1 1 calc R U . . .
H13B H 0.104897 0.763999 0.058993 0.035 Uiso 1 1 calc R U . . .
C14 C 0.19565(19) 0.9065(3) -0.01588(13) 0.0308(4) Uani 1 1 d . . . . .
H14A H 0.149530 1.024191 -0.023150 0.037 Uiso 1 1 calc R U . . .
H14B H 0.212171 0.883150 -0.073628 0.037 Uiso 1 1 calc R U . . .
C16 C 0.37975(15) 0.7468(2) 0.08177(11) 0.0189(3) Uani 1 1 d . . . . .
H16 H 0.399067 0.714935 0.025286 0.023 Uiso 1 1 calc R U . . .
H1 H 0.426(2) 0.384(4) 0.0864(19) 0.039(7) Uiso 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
O4 C18 1.210(2) . ?
O3 C17 1.208(2) . ?
O1 C10 1.222(2) . ?
O2 C7 1.224(2) . ?
N2 C17 1.401(2) . ?
N2 C18 1.4045(19) . ?
N2 C16 1.473(2) . ?
N1 C9 1.377(2) . ?
N1 C11 1.460(2) . ?
N1 H1 0.87(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C25 1.543(2) . ?
C30 C29 1.527(2) . ?
C1 C6 1.397(2) . ?
C1 C10 1.484(2) . ?
C1 C2 1.388(2) . ?
C6 C7 1.498(2) . ?
C6 C5 1.394(2) . ?
C24 H24 0.9300 . ?
C24 C19 1.386(2) . ?
C24 C23 1.393(2) . ?
C7 C8 1.471(2) . ?
C19 C20 1.389(2) . ?
C19 C18 1.488(2) . ?
C25 H25 0.9800 . ?
C25 C8 1.513(2) . ?
C25 C26 1.541(2) . ?
C10 C9 1.501(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.532(2) . ?
C12 C13 1.529(3) . ?
C17 C20 1.484(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.383(2) . ?
C21 C22 1.398(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(2) . ?
C3 C2 1.391(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.524(3) . ?
C27 C26 1.530(3) . ?
C8 C9 1.370(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.531(3) . ?
C15 C16 1.524(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(2) . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.394(2) . ?
C11 H11 0.9800 . ?
C11 C16 1.544(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.531(3) . ?
C22 H22 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.522(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 H16 0.9800 . ?

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
C17 N2 C18 111.28(13) . . ?
C17 N2 C16 122.40(13) . . ?
C18 N2 C16 126.31(14) . . ?
C9 N1 C11 120.68(13) . . ?
C9 N1 H1 111.0(18) . . ?
C11 N1 H1 113.6(18) . . ?
H30A C30 H30B 108.2 . . ?
C25 C30 H30A 109.7 . . ?
C25 C30 H30B 109.7 . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C29 C30 C25 109.91(14) . . ?
C6 C1 C10 119.67(14) . . ?
C2 C1 C6 120.74(15) . . ?
C2 C1 C10 119.55(14) . . ?
C1 C6 C7 120.46(14) . . ?
C5 C6 C1 119.66(15) . . ?
C5 C6 C7 119.88(14) . . ?
C19 C24 H24 121.7 . . ?
C19 C24 C23 116.55(15) . . ?
C23 C24 H24 121.7 . . ?
O2 C7 C6 119.17(14) . . ?
O2 C7 C8 121.63(15) . . ?
C8 C7 C6 119.18(14) . . ?
C24 C19 C20 122.10(15) . . ?
C24 C19 C18 129.64(14) . . ?
C20 C19 C18 108.25(13) . . ?
C30 C25 H25 106.6 . . ?
C8 C25 C30 112.06(14) . . ?
C8 C25 H25 106.6 . . ?
C8 C25 C26 116.04(15) . . ?
C26 C25 C30 108.46(14) . . ?
C26 C25 H25 106.6 . . ?
O1 C10 C1 122.42(15) . . ?
O1 C10 C9 119.98(15) . . ?
C1 C10 C9 117.58(13) . . ?
H12A C12 H12B 108.1 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C13 C12 C11 110.46(15) . . ?
O3 C17 N2 124.98(15) . . ?
O3 C17 C20 128.67(15) . . ?
N2 C17 C20 106.35(13) . . ?
C20 C21 H21 121.6 . . ?
C20 C21 C22 116.85(15) . . ?
C22 C21 H21 121.6 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.15(15) . . ?
C2 C3 H3 119.9 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C28 C27 C26 112.28(16) . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C7 C8 C25 118.80(13) . . ?
C9 C8 C7 119.60(15) . . ?
C9 C8 C25 121.58(14) . . ?
C19 C20 C17 108.08(14) . . ?
C21 C20 C19 121.60(15) . . ?
C21 C20 C17 130.30(14) . . ?
N1 C9 C10 114.18(14) . . ?
C8 C9 N1 124.52(15) . . ?
C8 C9 C10 121.21(15) . . ?
O4 C18 N2 125.75(15) . . ?
O4 C18 C19 128.30(14) . . ?
N2 C18 C19 105.95(13) . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 C14 110.95(15) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.71(15) . . ?
C5 C4 H4 119.6 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.42(15) . . ?
C4 C5 H5 120.3 . . ?
C1 C2 C3 119.31(15) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C24 C23 H23 119.2 . . ?
C24 C23 C22 121.57(15) . . ?
C22 C23 H23 119.2 . . ?
N1 C11 C12 112.83(14) . . ?
N1 C11 H11 108.2 . . ?
N1 C11 C16 110.61(13) . . ?
C12 C11 H11 108.2 . . ?
C12 C11 C16 108.80(14) . . ?
C16 C11 H11 108.2 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C30 C29 C28 111.37(16) . . ?
H29A C29 H29B 108.0 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.33(16) . . ?
C23 C22 H22 119.3 . . ?
C27 C28 C29 112.30(15) . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C27 C26 C25 109.63(15) . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 110.96(15) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 C15 110.96(15) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N2 C16 C15 111.12(14) . . ?
N2 C16 C11 111.30(13) . . ?
N2 C16 H16 107.3 . . ?
C15 C16 C11 112.30(14) . . ?
C15 C16 H16 107.3 . . ?
C11 C16 H16 107.3 . . ?

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 C17 C20 C19 178.9(2) . . . . ?
O3 C17 C20 C21 -2.7(4) . . . . ?
O1 C10 C9 N1 -13.0(2) . . . . ?
O1 C10 C9 C8 163.61(17) . . . . ?
O2 C7 C8 C25 -4.8(3) . . . . ?
O2 C7 C8 C9 176.71(19) . . . . ?
N2 C17 C20 C19 -1.4(2) . . . . ?
N2 C17 C20 C21 177.0(2) . . . . ?
N1 C11 C16 N2 -53.57(18) . . . . ?
N1 C11 C16 C15 -178.87(13) . . . . ?
C30 C25 C8 C7 -58.0(2) . . . . ?
C30 C25 C8 C9 120.47(18) . . . . ?
C30 C25 C26 C27 -61.00(18) . . . . ?
C30 C29 C28 C27 51.8(2) . . . . ?
C1 C6 C7 O2 174.59(19) . . . . ?
C1 C6 C7 C8 -6.6(3) . . . . ?
C1 C6 C5 C4 0.4(3) . . . . ?
C1 C10 C9 N1 165.13(15) . . . . ?
C1 C10 C9 C8 -18.2(3) . . . . ?
C6 C1 C10 O1 -172.65(18) . . . . ?
C6 C1 C10 C9 9.2(3) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
C6 C7 C8 C25 176.41(16) . . . . ?
C6 C7 C8 C9 -2.0(3) . . . . ?
C24 C19 C20 C17 178.26(17) . . . . ?
C24 C19 C20 C21 -0.3(3) . . . . ?
C24 C19 C18 O4 3.0(3) . . . . ?
C24 C19 C18 N2 -176.43(19) . . . . ?
C24 C23 C22 C21 -0.3(3) . . . . ?
C7 C6 C5 C4 -179.76(18) . . . . ?
C7 C8 C9 N1 -169.30(16) . . . . ?
C7 C8 C9 C10 14.4(3) . . . . ?
C19 C24 C23 C22 0.1(3) . . . . ?
C25 C30 C29 C28 -57.31(19) . . . . ?
C25 C8 C9 N1 12.3(3) . . . . ?
C25 C8 C9 C10 -164.01(16) . . . . ?
C10 C1 C6 C7 2.5(3) . . . . ?
C10 C1 C6 C5 -177.67(17) . . . . ?
C10 C1 C2 C3 176.82(18) . . . . ?
C12 C11 C16 N2 -178.03(13) . . . . ?
C12 C11 C16 C15 56.66(18) . . . . ?
C12 C13 C14 C15 -56.8(2) . . . . ?
C17 N2 C18 O4 177.33(19) . . . . ?
C17 N2 C18 C19 -3.25(19) . . . . ?
C17 N2 C16 C15 -106.27(19) . . . . ?
C17 N2 C16 C11 127.77(17) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C8 C25 C26 C27 171.87(15) . . . . ?
C20 C19 C18 O4 -178.30(19) . . . . ?
C20 C19 C18 N2 2.3(2) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C9 N1 C11 C12 -141.81(16) . . . . ?
C9 N1 C11 C16 96.05(17) . . . . ?
C18 N2 C17 O3 -177.3(2) . . . . ?
C18 N2 C17 C20 2.9(2) . . . . ?
C18 N2 C16 C15 74.7(2) . . . . ?
C18 N2 C16 C11 -51.3(2) . . . . ?
C18 C19 C20 C17 -0.6(2) . . . . ?
C18 C19 C20 C21 -179.16(18) . . . . ?
C4 C3 C2 C1 1.3(3) . . . . ?
C5 C6 C7 O2 -5.2(3) . . . . ?
C5 C6 C7 C8 173.58(17) . . . . ?
C2 C1 C6 C7 -179.71(18) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C2 C1 C10 O1 9.6(3) . . . . ?
C2 C1 C10 C9 -168.57(17) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C23 C24 C19 C20 0.2(3) . . . . ?
C23 C24 C19 C18 178.79(19) . . . . ?
C11 N1 C9 C10 -127.01(16) . . . . ?
C11 N1 C9 C8 56.5(2) . . . . ?
C11 C12 C13 C14 59.4(2) . . . . ?
C29 C30 C25 C8 -168.69(14) . . . . ?
C29 C30 C25 C26 61.93(17) . . . . ?
C22 C21 C20 C19 0.1(3) . . . . ?
C22 C21 C20 C17 -178.1(2) . . . . ?
C28 C27 C26 C25 56.4(2) . . . . ?
C26 C25 C8 C7 67.4(2) . . . . ?
C26 C25 C8 C9 -114.21(19) . . . . ?
C26 C27 C28 C29 -51.6(2) . . . . ?
C13 C12 C11 N1 178.78(14) . . . . ?
C13 C12 C11 C16 -58.07(18) . . . . ?
C14 C15 C16 N2 179.55(15) . . . . ?
C14 C15 C16 C11 -55.0(2) . . . . ?
C16 N2 C17 O3 3.5(3) . . . . ?
C16 N2 C17 C20 -176.24(16) . . . . ?
C16 N2 C18 O4 -3.6(3) . . . . ?
C16 N2 C18 C19 175.86(16) . . . . ?
C16 C15 C14 C13 54.3(2) . . . . ?

_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 1.352
_oxdiff_exptl_absorpt_empirical_full_min 0.759
