# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_202112381
_database_code_depnum_ccdc_archive 'CCDC 2184568'
loop_
_audit_author_name
_audit_author_address
'Jian-Qiang Zhao'
;Chengdu University
China
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;
_audit_creation_date             2021-12-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H27 N O3'
_chemical_formula_sum            'C29 H27 N O3'
_chemical_formula_weight         437.51
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O3N2
_chemical_oxdiff_usercomment     r
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      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                   8.29455(17)
_cell_length_b                   18.4338(4)
_cell_length_c                   16.1206(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2464.84(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2506
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.2170
_cell_measurement_theta_min      4.7780
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8291
_diffrn_reflns_point_group_measured_fraction_full 0.730
_diffrn_reflns_point_group_measured_fraction_max 0.730
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         3.642
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -15.00   0.50    1.50    --  -33.50 -57.00 120.00  174
  2  ω    -33.00  59.00   0.50    1.50    --   36.47 -37.00-180.00  184
  3  ω      9.00  35.00   0.50    1.50    --   36.47  77.00  30.00   52
  4  ω     45.00  83.00   0.50    1.50    --   36.47-140.00 149.00   76
  5  ω    -32.00  53.00   0.50    1.50    --   36.47 -57.00 150.00  170
  6  ω     75.00 109.00   0.50    1.50    --   36.47 178.00  60.00   68
  7  ω     57.00  88.00   0.50    1.50    --   36.47 178.00  30.00   62
  8  ω     47.00  76.00   0.50    1.50    --   36.47 -99.00 -30.00   58
  9  ω     57.00  82.00   0.50    1.50    --   36.47 178.00   0.00   50
 10  ω     39.00 124.00   0.50    8.50    --  108.00 -45.00 150.00  170
 11  ω     57.00 109.00   0.50    8.50    --  108.00 -94.00-180.00  104
 12  ω     52.00 110.00   0.50    8.50    --  108.00 -94.00  90.00  116
 13  ω     47.00  76.00   0.50    8.50    --  108.00 -94.00 -90.00   58
 14  ω     43.00 127.00   0.50    8.50    --  108.00 -45.00  60.00  168
 15  ω    152.00 177.00   0.50    8.50    --  108.00   0.00  30.00   50
 16  ω     37.00 127.00   0.50    8.50    --  108.00   0.00  30.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0044775000
_diffrn_orient_matrix_UB_12      0.0001520000
_diffrn_orient_matrix_UB_13      -0.0955474000
_diffrn_orient_matrix_UB_21      0.0422835000
_diffrn_orient_matrix_UB_22      0.0813587000
_diffrn_orient_matrix_UB_23      0.0005880000
_diffrn_orient_matrix_UB_31      0.1808333000
_diffrn_orient_matrix_UB_32      -0.0190167000
_diffrn_orient_matrix_UB_33      0.0020815000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.406
_reflns_Friedel_fraction_full    0.439
_reflns_Friedel_fraction_max     0.439
_reflns_number_gt                2724
_reflns_number_total             3209
_reflns_odcompleteness_completeness 99.88
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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         0.092
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details 
;
 Flack x determined using 683 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3209
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.035
_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)+(0.0536P)²+0.0383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1106
_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 Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C16(H16), C19(H19),
 C20(H20), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_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
O1 O 0.1195(3) 0.55551(13) 0.67595(14) 0.0633(6) Uani 1 1 d . . . . .
O2 O 0.0819(3) 0.48083(15) 0.56716(15) 0.0760(7) Uani 1 1 d . . . . .
O3 O 0.1546(4) 0.28498(17) 0.6172(2) 0.0901(9) Uani 1 1 d . . . . .
N1 N -0.0782(3) 0.51942(16) 0.76419(18) 0.0599(7) Uani 1 1 d . . . . .
C1 C 0.0553(5) 0.6150(2) 0.8916(2) 0.0735(10) Uani 1 1 d . . . . .
H1 H -0.0290 0.5849 0.9079 0.088 Uiso 1 1 calc R . . . .
C2 C 0.1236(6) 0.6625(3) 0.9478(3) 0.0855(12) Uani 1 1 d . . . . .
H2 H 0.0830 0.6651 1.0015 0.103 Uiso 1 1 calc R . . . .
C3 C 0.2506(6) 0.7060(3) 0.9254(3) 0.0920(13) Uani 1 1 d . . . . .
H3 H 0.2979 0.7370 0.9639 0.110 Uiso 1 1 calc R . . . .
C4 C 0.3070(7) 0.7031(3) 0.8454(4) 0.1077(18) Uani 1 1 d . . . . .
H4 H 0.3919 0.7329 0.8294 0.129 Uiso 1 1 calc R . . . .
C5 C 0.2388(6) 0.6563(3) 0.7884(3) 0.0884(13) Uani 1 1 d . . . . .
H5 H 0.2785 0.6546 0.7345 0.106 Uiso 1 1 calc R . . . .
C6 C 0.1126(4) 0.61235(18) 0.8111(2) 0.0594(8) Uani 1 1 d . . . . .
C7 C 0.0412(4) 0.56085(17) 0.7531(2) 0.0552(7) Uani 1 1 d . . . . .
C8 C 0.0402(4) 0.50085(19) 0.6339(2) 0.0602(8) Uani 1 1 d . . . . .
C9 C -0.0953(4) 0.47503(19) 0.6892(2) 0.0596(8) Uani 1 1 d . . . . .
C10 C -0.0663(4) 0.39431(19) 0.7100(2) 0.0642(8) Uani 1 1 d . . . . .
H10A H -0.1546 0.3763 0.7437 0.077 Uiso 1 1 calc R . . . .
H10B H -0.0631 0.3662 0.6592 0.077 Uiso 1 1 calc R . . . .
C11 C 0.0891(4) 0.38520(17) 0.7561(2) 0.0594(8) Uani 1 1 d . . . . .
H11 H 0.0863 0.3987 0.8116 0.071 Uiso 1 1 calc R . . . .
C12 C 0.2299(4) 0.36082(16) 0.72947(19) 0.0551(7) Uani 1 1 d . . . . .
C13 C 0.2499(4) 0.32890(18) 0.6438(2) 0.0613(8) Uani 1 1 d . . . . .
C14 C 0.3874(5) 0.3552(2) 0.5925(2) 0.0752(10) Uani 1 1 d . . . . .
H14A H 0.3763 0.3372 0.5369 0.113 Uiso 1 1 calc GR . . . .
H14B H 0.4868 0.3381 0.6158 0.113 Uiso 1 1 calc GR . . . .
H14C H 0.3874 0.4073 0.5916 0.113 Uiso 1 1 calc GR . . . .
C15 C 0.3765(4) 0.36617(18) 0.7818(2) 0.0553(7) Uani 1 1 d . . . . .
C16 C 0.4119(4) 0.42933(18) 0.8251(2) 0.0591(8) Uani 1 1 d . . . . .
H16 H 0.3442 0.4692 0.8187 0.071 Uiso 1 1 calc R . . . .
C17 C 0.5431(4) 0.43558(19) 0.8772(2) 0.0616(8) Uani 1 1 d . . . . .
C18 C 0.6456(4) 0.3758(2) 0.8875(2) 0.0648(8) Uani 1 1 d . . . . .
C19 C 0.6108(5) 0.3127(2) 0.8433(3) 0.0664(9) Uani 1 1 d . . . . .
H19 H 0.6777 0.2726 0.8496 0.080 Uiso 1 1 calc R . . . .
C20 C 0.4819(4) 0.30790(18) 0.7913(2) 0.0620(8) Uani 1 1 d . . . . .
H20 H 0.4641 0.2653 0.7617 0.074 Uiso 1 1 calc R . . . .
C21 C 0.5747(6) 0.5062(2) 0.9220(3) 0.0869(12) Uani 1 1 d . . . . .
H21A H 0.4862 0.5388 0.9129 0.130 Uiso 1 1 calc GR . . . .
H21B H 0.6722 0.5276 0.9012 0.130 Uiso 1 1 calc GR . . . .
H21C H 0.5859 0.4970 0.9803 0.130 Uiso 1 1 calc GR . . . .
C22 C 0.7917(6) 0.3798(3) 0.9434(3) 0.0945(14) Uani 1 1 d . . . . .
H22A H 0.7574 0.3827 1.0002 0.142 Uiso 1 1 calc GR . . . .
H22B H 0.8539 0.4221 0.9298 0.142 Uiso 1 1 calc GR . . . .
H22C H 0.8566 0.3372 0.9359 0.142 Uiso 1 1 calc GR . . . .
C23 C -0.2603(4) 0.4859(2) 0.6480(3) 0.0744(10) Uani 1 1 d . . . . .
H23A H -0.2659 0.4558 0.5988 0.089 Uiso 1 1 calc R . . . .
H23B H -0.3435 0.4695 0.6859 0.089 Uiso 1 1 calc R . . . .
C24 C -0.2950(5) 0.5632(2) 0.6240(3) 0.0755(10) Uani 1 1 d . . . . .
C25 C -0.2561(7) 0.5887(3) 0.5465(3) 0.1029(16) Uani 1 1 d . . . . .
H25 H -0.2103 0.5574 0.5079 0.123 Uiso 1 1 calc R . . . .
C26 C -0.2839(9) 0.6601(4) 0.5251(4) 0.129(2) Uani 1 1 d . . . . .
H26 H -0.2553 0.6766 0.4726 0.155 Uiso 1 1 calc R . . . .
C27 C -0.3540(9) 0.7071(4) 0.5811(5) 0.129(2) Uani 1 1 d . . . . .
H27 H -0.3760 0.7548 0.5659 0.154 Uiso 1 1 calc R . . . .
C28 C -0.3911(8) 0.6828(4) 0.6594(5) 0.128(2) Uani 1 1 d . . . . .
H28 H -0.4349 0.7143 0.6984 0.154 Uiso 1 1 calc R . . . .
C29 C -0.3626(6) 0.6108(3) 0.6798(4) 0.1014(15) Uani 1 1 d . . . . .
H29 H -0.3899 0.5943 0.7324 0.122 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
O1 C7 1.406(4) . ?
O1 C8 1.381(4) . ?
O2 C8 1.189(4) . ?
O3 C13 1.211(4) . ?
N1 C7 1.264(4) . ?
N1 C9 1.467(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(6) . ?
C1 C6 1.384(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(5) . ?
C6 C7 1.458(5) . ?
C8 C9 1.511(5) . ?
C9 C10 1.544(5) . ?
C9 C23 1.534(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.497(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.322(5) . ?
C12 C13 1.510(5) . ?
C12 C15 1.483(5) . ?
C13 C14 1.490(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.389(5) . ?
C15 C20 1.394(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(5) . ?
C17 C18 1.401(5) . ?
C17 C21 1.511(5) . ?
C18 C19 1.395(5) . ?
C18 C22 1.513(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.362(5) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.504(6) . ?
C24 C25 1.373(6) . ?
C24 C29 1.376(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.375(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(8) . ?
C29 H29 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
C8 O1 C7 105.4(2) . . ?
C7 N1 C9 107.2(3) . . ?
C2 C1 H1 120.1 . . ?
C2 C1 C6 119.8(4) . . ?
C6 C1 H1 120.1 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C7 119.1(3) . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 C7 121.5(3) . . ?
O1 C7 C6 115.2(3) . . ?
N1 C7 O1 116.4(3) . . ?
N1 C7 C6 128.4(3) . . ?
O1 C8 C9 107.1(3) . . ?
O2 C8 O1 122.2(3) . . ?
O2 C8 C9 130.7(3) . . ?
N1 C9 C8 103.8(3) . . ?
N1 C9 C10 110.0(3) . . ?
N1 C9 C23 111.7(3) . . ?
C8 C9 C10 108.4(3) . . ?
C8 C9 C23 111.6(3) . . ?
C23 C9 C10 111.0(3) . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.5(3) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C10 C11 H11 115.2 . . ?
C12 C11 C10 129.6(3) . . ?
C12 C11 H11 115.2 . . ?
C11 C12 C13 121.7(3) . . ?
C11 C12 C15 121.1(3) . . ?
C15 C12 C13 117.1(3) . . ?
O3 C13 C12 120.8(3) . . ?
O3 C13 C14 121.4(4) . . ?
C14 C13 C12 117.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C12 121.0(3) . . ?
C16 C15 C20 117.3(3) . . ?
C20 C15 C12 121.7(3) . . ?
C15 C16 H16 118.5 . . ?
C17 C16 C15 122.9(3) . . ?
C17 C16 H16 118.5 . . ?
C16 C17 C18 119.0(3) . . ?
C16 C17 C21 120.0(3) . . ?
C18 C17 C21 121.0(3) . . ?
C17 C18 C22 121.3(4) . . ?
C19 C18 C17 118.0(3) . . ?
C19 C18 C22 120.7(4) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.1(3) . . ?
C20 C19 H19 119.0 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.7(3) . . ?
C19 C20 H20 119.7 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 C23 H23A 108.8 . . ?
C9 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 C9 114.0(3) . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 C29 118.1(5) . . ?
C29 C24 C23 120.9(4) . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(6) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(6) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.3(7) . . ?
C29 C28 H28 120.3 . . ?
C24 C29 C28 121.7(6) . . ?
C24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C8 C9 N1 -1.2(4) . . . . ?
O1 C8 C9 C10 -118.2(3) . . . . ?
O1 C8 C9 C23 119.2(3) . . . . ?
O2 C8 C9 N1 177.6(4) . . . . ?
O2 C8 C9 C10 60.6(5) . . . . ?
O2 C8 C9 C23 -62.0(5) . . . . ?
N1 C9 C10 C11 -51.4(4) . . . . ?
N1 C9 C23 C24 58.2(4) . . . . ?
C1 C2 C3 C4 1.6(8) . . . . ?
C1 C6 C7 O1 -172.5(3) . . . . ?
C1 C6 C7 N1 5.3(6) . . . . ?
C2 C1 C6 C5 1.1(7) . . . . ?
C2 C1 C6 C7 178.8(4) . . . . ?
C2 C3 C4 C5 -1.0(9) . . . . ?
C3 C4 C5 C6 0.5(9) . . . . ?
C4 C5 C6 C1 -0.5(8) . . . . ?
C4 C5 C6 C7 -178.1(5) . . . . ?
C5 C6 C7 O1 5.2(5) . . . . ?
C5 C6 C7 N1 -177.0(4) . . . . ?
C6 C1 C2 C3 -1.7(7) . . . . ?
C7 O1 C8 O2 -176.9(3) . . . . ?
C7 O1 C8 C9 2.0(4) . . . . ?
C7 N1 C9 C8 -0.1(4) . . . . ?
C7 N1 C9 C10 115.8(3) . . . . ?
C7 N1 C9 C23 -120.4(3) . . . . ?
C8 O1 C7 N1 -2.3(4) . . . . ?
C8 O1 C7 C6 175.8(3) . . . . ?
C8 C9 C10 C11 61.5(4) . . . . ?
C8 C9 C23 C24 -57.4(5) . . . . ?
C9 N1 C7 O1 1.5(4) . . . . ?
C9 N1 C7 C6 -176.4(3) . . . . ?
C9 C10 C11 C12 -103.7(4) . . . . ?
C9 C23 C24 C25 91.4(5) . . . . ?
C9 C23 C24 C29 -86.8(5) . . . . ?
C10 C9 C23 C24 -178.5(3) . . . . ?
C10 C11 C12 C13 -7.0(5) . . . . ?
C10 C11 C12 C15 170.8(3) . . . . ?
C11 C12 C13 O3 -46.3(5) . . . . ?
C11 C12 C13 C14 131.6(4) . . . . ?
C11 C12 C15 C16 -44.1(5) . . . . ?
C11 C12 C15 C20 134.3(4) . . . . ?
C12 C15 C16 C17 177.2(3) . . . . ?
C12 C15 C20 C19 -176.3(3) . . . . ?
C13 C12 C15 C16 133.8(3) . . . . ?
C13 C12 C15 C20 -47.8(4) . . . . ?
C15 C12 C13 O3 135.8(4) . . . . ?
C15 C12 C13 C14 -46.2(4) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C15 C16 C17 C21 179.7(4) . . . . ?
C16 C15 C20 C19 2.2(5) . . . . ?
C16 C17 C18 C19 0.8(5) . . . . ?
C16 C17 C18 C22 179.6(4) . . . . ?
C17 C18 C19 C20 0.1(6) . . . . ?
C18 C19 C20 C15 -1.7(6) . . . . ?
C20 C15 C16 C17 -1.3(5) . . . . ?
C21 C17 C18 C19 -179.0(4) . . . . ?
C21 C17 C18 C22 -0.2(6) . . . . ?
C22 C18 C19 C20 -178.7(4) . . . . ?
C23 C9 C10 C11 -175.6(3) . . . . ?
C23 C24 C25 C26 -178.2(5) . . . . ?
C23 C24 C29 C28 178.1(5) . . . . ?
C24 C25 C26 C27 -1.0(10) . . . . ?
C25 C24 C29 C28 -0.2(8) . . . . ?
C25 C26 C27 C28 2.1(11) . . . . ?
C26 C27 C28 C29 -2.3(11) . . . . ?
C27 C28 C29 C24 1.3(10) . . . . ?
C29 C24 C25 C26 0.0(8) . . . . ?

_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 1.089
_oxdiff_exptl_absorpt_empirical_full_min 0.928
