# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_5286
_database_code_depnum_ccdc_archive 'CCDC 2253781'
loop_
_audit_author_name
_audit_author_address
'Jia-Rong Chen'
;Central China Normal University
China
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-05-08 downloaded from the CCDC.
;
_audit_creation_date             2022-10-22
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H36 N2 O4'
_chemical_formula_sum            'C31 H36 N2 O4'
_chemical_formula_weight         500.62
_chemical_absolute_configuration unk
_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                   15.3918(2)
_cell_length_b                   5.81640(10)
_cell_length_c                   15.5214(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.6890(10)
_cell_angle_gamma                90
_cell_volume                     1384.90(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4133
_cell_measurement_temperature    108(12)
_cell_measurement_theta_max      71.3070
_cell_measurement_theta_min      2.8550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6414
_diffrn_reflns_point_group_measured_fraction_full 0.713
_diffrn_reflns_point_group_measured_fraction_max 0.682
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.531
_diffrn_reflns_theta_min         2.857
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      108(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 109.00   0.50    0.86    --   42.30  77.00 -60.00   54
  2  ω     85.00 111.00   0.50    0.86    --   42.30  57.00-120.00   52
  3  ω     95.00 125.00   0.50    0.86    --   42.30  77.00  90.00   60
  4  ω      1.00  81.00   0.50    0.86    --   42.30 -82.00  30.00  160
  5  ω     92.00 118.00   0.50    0.86    --   42.30  77.00-180.00   52
  6  ω     88.00 132.00   0.50    0.86    --   42.30  77.00  60.00   88
  7  ω    104.00 130.00   0.50    0.86    --   42.30  77.00  30.00   52
  8  ω     15.00  71.00   0.50    0.86    --   42.30  57.00-120.00  112
  9  ω     35.00 116.00   0.50    1.00    --  101.60 -64.00   0.00  162
 10  ω     14.00 122.00   0.50    1.00    --  101.60 -50.00-150.00  216
 11  ω     28.00  81.00   0.50    1.00    --  101.60 -50.00 -90.00  106
 12  ω     93.00 119.00   0.50    1.00    --  101.60 -50.00 -90.00   52
 13  ω     88.00 191.00   0.50    1.00    --  101.60  50.00 120.00  206
 14  ω     12.00  91.00   0.50    1.00    --  101.60 -38.00-150.00  158
 15  ω    159.00 184.00   0.50    1.00    --  101.60  12.00-180.00   50
 16  ω     24.00  81.00   0.50    1.00    --  101.60  12.00-180.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0986464000
_diffrn_orient_matrix_UB_12      0.0485274000
_diffrn_orient_matrix_UB_13      -0.0120215000
_diffrn_orient_matrix_UB_21      0.0139124000
_diffrn_orient_matrix_UB_22      0.1490691000
_diffrn_orient_matrix_UB_23      -0.0797414000
_diffrn_orient_matrix_UB_31      -0.0126990000
_diffrn_orient_matrix_UB_32      -0.2134965000
_diffrn_orient_matrix_UB_33      -0.0584238000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.281
_reflns_Friedel_fraction_full    0.362
_reflns_Friedel_fraction_max     0.334
_reflns_number_gt                3443
_reflns_number_total             3681
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 748 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         3681
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+0.0824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0892
_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:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C26(H26), C27(H27), C29(H29), C30(H30)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,
 H31C)
;
_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
O1 O 0.57268(10) 0.6144(3) -0.04860(11) 0.0342(4) Uani 1 1 d . . . . .
O2 O 0.67606(9) 0.4983(3) 0.05310(9) 0.0256(3) Uani 1 1 d . . . . .
O3 O 0.74059(10) -0.2724(3) 0.52042(10) 0.0311(4) Uani 1 1 d . . . . .
O4 O 0.82880(10) 0.0338(3) 0.55390(10) 0.0292(4) Uani 1 1 d . . . . .
N1 N 0.93971(15) 0.3014(5) 0.13948(16) 0.0503(6) Uani 1 1 d . . . . .
N2 N 0.72947(11) 0.0572(3) 0.44059(11) 0.0246(4) Uani 1 1 d . . . . .
C1 C 0.48189(13) 0.6750(4) 0.27131(15) 0.0267(5) Uani 1 1 d . . . . .
C2 C 0.47988(15) 0.5622(4) 0.35022(15) 0.0330(5) Uani 1 1 d . . . . .
H2 H 0.508144 0.417768 0.358622 0.040 Uiso 1 1 calc R U . . .
C3 C 0.43708(17) 0.6582(5) 0.41662(18) 0.0431(6) Uani 1 1 d . . . . .
H3 H 0.435828 0.579396 0.470107 0.052 Uiso 1 1 calc R U . . .
C4 C 0.39635(17) 0.8681(5) 0.4050(2) 0.0478(7) Uani 1 1 d . . . . .
H4 H 0.366827 0.934218 0.450388 0.057 Uiso 1 1 calc R U . . .
C5 C 0.39860(16) 0.9818(5) 0.3274(2) 0.0428(7) Uani 1 1 d . . . . .
H5 H 0.370608 1.126776 0.319699 0.051 Uiso 1 1 calc R U . . .
C6 C 0.44124(14) 0.8876(4) 0.26011(17) 0.0333(5) Uani 1 1 d . . . . .
H6 H 0.442579 0.967789 0.206917 0.040 Uiso 1 1 calc R U . . .
C7 C 0.52583(13) 0.5695(4) 0.20325(14) 0.0254(5) Uani 1 1 d . . . . .
C8 C 0.56170(13) 0.4729(4) 0.14777(14) 0.0252(5) Uani 1 1 d . . . . .
C9 C 0.61291(13) 0.3447(4) 0.08855(14) 0.0247(5) Uani 1 1 d . . . . .
H9 H 0.573519 0.277220 0.040676 0.030 Uiso 1 1 calc R U . . .
C10 C 0.66634(14) 0.1546(4) 0.13572(14) 0.0252(5) Uani 1 1 d . . . . .
H10A H 0.704064 0.080600 0.095078 0.030 Uiso 1 1 calc R U . . .
H10B H 0.626392 0.036028 0.155634 0.030 Uiso 1 1 calc R U . . .
C11 C 0.72310(13) 0.2478(4) 0.21347(13) 0.0219(4) Uani 1 1 d . . . . .
H11A H 0.684245 0.317134 0.254123 0.026 Uiso 1 1 calc R U . . .
H11B H 0.759913 0.372756 0.192946 0.026 Uiso 1 1 calc R U . . .
C12 C 0.78285(13) 0.0745(4) 0.26381(13) 0.0213(4) Uani 1 1 d . . . . .
C13 C 0.85001(14) -0.0251(4) 0.20503(15) 0.0291(5) Uani 1 1 d . . . . .
H13A H 0.889690 -0.130624 0.239330 0.035 Uiso 1 1 calc R U . . .
H13B H 0.818941 -0.115455 0.158026 0.035 Uiso 1 1 calc R U . . .
C14 C 0.90153(15) 0.1545(5) 0.16715(16) 0.0355(6) Uani 1 1 d . . . . .
C15 C 0.83223(13) 0.1984(4) 0.34092(14) 0.0235(4) Uani 1 1 d . . . . .
H15A H 0.879617 0.097370 0.365799 0.028 Uiso 1 1 calc R U . . .
H15B H 0.859294 0.339866 0.319854 0.028 Uiso 1 1 calc R U . . .
C16 C 0.77326(14) 0.2624(4) 0.41179(14) 0.0247(4) Uani 1 1 d . . . . .
H16A H 0.808505 0.332495 0.461174 0.030 Uiso 1 1 calc R U . . .
H16B H 0.729365 0.376456 0.389270 0.030 Uiso 1 1 calc R U . . .
C17 C 0.67598(13) -0.0569(4) 0.37113(14) 0.0257(5) Uani 1 1 d . . . . .
H17A H 0.629505 0.048849 0.347671 0.031 Uiso 1 1 calc R U . . .
H17B H 0.647885 -0.194326 0.394270 0.031 Uiso 1 1 calc R U . . .
C18 C 0.73241(14) -0.1290(4) 0.29869(14) 0.0247(5) Uani 1 1 d . . . . .
H18A H 0.694615 -0.197527 0.250752 0.030 Uiso 1 1 calc R U . . .
H18B H 0.774360 -0.248137 0.320941 0.030 Uiso 1 1 calc R U . . .
C19 C 0.76462(14) -0.0783(4) 0.50624(14) 0.0255(5) Uani 1 1 d . . . . .
C20 C 0.87842(15) -0.0836(4) 0.62582(15) 0.0309(5) Uani 1 1 d . . . . .
C21 C 0.94144(19) 0.1005(5) 0.66038(18) 0.0441(7) Uani 1 1 d . . . . .
H21A H 0.978235 0.147530 0.614853 0.066 Uiso 1 1 calc R U . . .
H21B H 0.978183 0.039606 0.709691 0.066 Uiso 1 1 calc R U . . .
H21C H 0.908695 0.233606 0.678977 0.066 Uiso 1 1 calc R U . . .
C22 C 0.92750(18) -0.2832(5) 0.5917(2) 0.0495(7) Uani 1 1 d . . . . .
H22A H 0.886003 -0.397682 0.566789 0.074 Uiso 1 1 calc R U . . .
H22B H 0.964481 -0.353026 0.638990 0.074 Uiso 1 1 calc R U . . .
H22C H 0.963974 -0.228722 0.546967 0.074 Uiso 1 1 calc R U . . .
C23 C 0.81833(19) -0.1594(7) 0.69382(17) 0.0535(8) Uani 1 1 d . . . . .
H23A H 0.778282 -0.033858 0.704995 0.080 Uiso 1 1 calc R U . . .
H23B H 0.853275 -0.198722 0.747412 0.080 Uiso 1 1 calc R U . . .
H23C H 0.784808 -0.294190 0.672783 0.080 Uiso 1 1 calc R U . . .
C24 C 0.64633(14) 0.6261(4) -0.01558(13) 0.0251(5) Uani 1 1 d . . . . .
C25 C 0.71448(14) 0.7849(4) -0.04271(13) 0.0244(5) Uani 1 1 d . . . . .
C26 C 0.80272(14) 0.7544(4) -0.01585(13) 0.0259(5) Uani 1 1 d . . . . .
H26 H 0.820895 0.625064 0.018425 0.031 Uiso 1 1 calc R U . . .
C27 C 0.86333(14) 0.9129(4) -0.03934(14) 0.0284(5) Uani 1 1 d . . . . .
H27 H 0.923257 0.889272 -0.021847 0.034 Uiso 1 1 calc R U . . .
C28 C 0.83859(14) 1.1059(4) -0.08796(14) 0.0278(5) Uani 1 1 d . . . . .
C29 C 0.75023(14) 1.1350(4) -0.11481(14) 0.0303(5) Uani 1 1 d . . . . .
H29 H 0.731915 1.265715 -0.148216 0.036 Uiso 1 1 calc R U . . .
C30 C 0.68941(14) 0.9745(4) -0.09300(14) 0.0277(5) Uani 1 1 d . . . . .
H30 H 0.629805 0.994363 -0.112672 0.033 Uiso 1 1 calc R U . . .
C31 C 0.90596(16) 1.2795(5) -0.10978(17) 0.0374(6) Uani 1 1 d . . . . .
H31A H 0.926742 1.363857 -0.057442 0.056 Uiso 1 1 calc R U . . .
H31B H 0.879935 1.387557 -0.152951 0.056 Uiso 1 1 calc R U . . .
H31C H 0.955050 1.200163 -0.133154 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C24 1.207(3) . ?
O2 C9 1.461(3) . ?
O2 C24 1.348(3) . ?
O3 C19 1.214(3) . ?
O4 C19 1.352(3) . ?
O4 C20 1.468(3) . ?
N1 C14 1.141(4) . ?
N2 C16 1.459(3) . ?
N2 C17 1.461(3) . ?
N2 C19 1.365(3) . ?
C1 C2 1.392(3) . ?
C1 C6 1.390(3) . ?
C1 C7 1.438(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.200(3) . ?
C8 C9 1.463(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.529(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.530(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.535(3) . ?
C12 C13 1.546(3) . ?
C12 C15 1.543(3) . ?
C12 C18 1.538(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.463(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.528(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.534(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 C21 1.513(3) . ?
C20 C22 1.505(3) . ?
C20 C23 1.524(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.484(3) . ?
C25 C26 1.399(3) . ?
C25 C30 1.387(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(3) . ?
C28 C29 1.400(3) . ?
C28 C31 1.506(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(3) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C24 O2 C9 116.21(15) . . ?
C19 O4 C20 120.21(17) . . ?
C16 N2 C17 113.09(16) . . ?
C19 N2 C16 122.44(17) . . ?
C19 N2 C17 116.97(18) . . ?
C2 C1 C7 119.4(2) . . ?
C6 C1 C2 119.2(2) . . ?
C6 C1 C7 121.5(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 H6 120.3 . . ?
C8 C7 C1 177.4(2) . . ?
C7 C8 C9 173.0(2) . . ?
O2 C9 C8 109.51(17) . . ?
O2 C9 H9 110.0 . . ?
O2 C9 C10 105.93(15) . . ?
C8 C9 H9 110.0 . . ?
C8 C9 C10 111.36(18) . . ?
C10 C9 H9 110.0 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C9 C10 C11 111.81(18) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 108.1 . . ?
C10 C11 H11B 108.1 . . ?
C10 C11 C12 116.64(18) . . ?
H11A C11 H11B 107.3 . . ?
C12 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
C11 C12 C13 110.33(17) . . ?
C11 C12 C15 108.95(16) . . ?
C11 C12 C18 112.71(16) . . ?
C15 C12 C13 108.78(16) . . ?
C18 C12 C13 107.50(17) . . ?
C18 C12 C15 108.49(16) . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 C12 112.34(19) . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
N1 C14 C13 177.0(3) . . ?
C12 C15 H15A 109.0 . . ?
C12 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C12 112.85(17) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
N2 C16 C15 109.74(17) . . ?
N2 C16 H16A 109.7 . . ?
N2 C16 H16B 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N2 C17 H17A 109.6 . . ?
N2 C17 H17B 109.6 . . ?
N2 C17 C18 110.25(17) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C12 C18 H18A 109.1 . . ?
C12 C18 H18B 109.1 . . ?
C17 C18 C12 112.34(17) . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
O3 C19 O4 124.7(2) . . ?
O3 C19 N2 124.4(2) . . ?
O4 C19 N2 110.95(19) . . ?
O4 C20 C21 102.64(19) . . ?
O4 C20 C22 109.6(2) . . ?
O4 C20 C23 110.70(19) . . ?
C21 C20 C23 111.5(2) . . ?
C22 C20 C21 110.2(2) . . ?
C22 C20 C23 111.8(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 O2 123.4(2) . . ?
O1 C24 C25 125.1(2) . . ?
O2 C24 C25 111.42(17) . . ?
C26 C25 C24 121.9(2) . . ?
C30 C25 C24 118.93(19) . . ?
C30 C25 C26 119.2(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.5(2) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C29 118.4(2) . . ?
C27 C28 C31 120.1(2) . . ?
C29 C28 C31 121.5(2) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.8(2) . . ?
C29 C30 H30 119.6 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
O1 C24 C25 C26 -164.9(2) . . . . ?
O1 C24 C25 C30 18.0(3) . . . . ?
O2 C9 C10 C11 65.1(2) . . . . ?
O2 C24 C25 C26 16.8(3) . . . . ?
O2 C24 C25 C30 -160.27(18) . . . . ?
N2 C17 C18 C12 -55.5(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
C7 C1 C2 C3 -179.2(2) . . . . ?
C7 C1 C6 C5 179.2(2) . . . . ?
C8 C9 C10 C11 -53.9(2) . . . . ?
C9 O2 C24 O1 -1.6(3) . . . . ?
C9 O2 C24 C25 176.66(17) . . . . ?
C9 C10 C11 C12 -177.44(17) . . . . ?
C10 C11 C12 C13 62.4(2) . . . . ?
C10 C11 C12 C15 -178.20(17) . . . . ?
C10 C11 C12 C18 -57.7(2) . . . . ?
C11 C12 C13 C14 56.1(2) . . . . ?
C11 C12 C15 C16 70.8(2) . . . . ?
C11 C12 C18 C17 -69.1(2) . . . . ?
C12 C15 C16 N2 55.9(2) . . . . ?
C13 C12 C15 C16 -168.85(18) . . . . ?
C13 C12 C18 C17 169.14(17) . . . . ?
C15 C12 C13 C14 -63.3(2) . . . . ?
C15 C12 C18 C17 51.7(2) . . . . ?
C16 N2 C17 C18 59.3(2) . . . . ?
C16 N2 C19 O3 -163.83(19) . . . . ?
C16 N2 C19 O4 17.0(3) . . . . ?
C17 N2 C16 C15 -59.3(2) . . . . ?
C17 N2 C19 O3 -16.2(3) . . . . ?
C17 N2 C19 O4 164.68(17) . . . . ?
C18 C12 C13 C14 179.37(18) . . . . ?
C18 C12 C15 C16 -52.2(2) . . . . ?
C19 O4 C20 C21 -179.8(2) . . . . ?
C19 O4 C20 C22 63.1(3) . . . . ?
C19 O4 C20 C23 -60.7(3) . . . . ?
C19 N2 C16 C15 89.5(2) . . . . ?
C19 N2 C17 C18 -91.3(2) . . . . ?
C20 O4 C19 O3 3.6(3) . . . . ?
C20 O4 C19 N2 -177.28(17) . . . . ?
C24 O2 C9 C8 -83.4(2) . . . . ?
C24 O2 C9 C10 156.42(17) . . . . ?
C24 C25 C26 C27 -176.87(19) . . . . ?
C24 C25 C30 C29 175.6(2) . . . . ?
C25 C26 C27 C28 1.3(3) . . . . ?
C26 C25 C30 C29 -1.6(3) . . . . ?
C26 C27 C28 C29 -1.4(3) . . . . ?
C26 C27 C28 C31 177.8(2) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C28 C29 C30 C25 1.4(3) . . . . ?
C30 C25 C26 C27 0.2(3) . . . . ?
C31 C28 C29 C30 -179.2(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 1.908
_oxdiff_exptl_absorpt_empirical_full_min 0.475
