# 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_jcc-20220613
_database_code_depnum_ccdc_archive 'CCDC 2181086'
loop_
_audit_author_name
_audit_author_address
jcc
;The Cambridge crystallographic data center
China
;
_audit_update_record             
;
2022-06-22 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_audit_creation_date             2022-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H27 N O2'
_chemical_formula_sum            'C29 H27 N O2'
_chemical_formula_weight         421.51
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1'
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           9
_space_group_name_H-M_alt        'I 1 a 1'
_space_group_name_Hall           'I -2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   14.4625(4)
_cell_length_b                   9.6213(2)
_cell_length_c                   17.4857(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.550(3)
_cell_angle_gamma                90
_cell_volume                     2332.30(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4274
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1540
_cell_measurement_theta_min      5.2720
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47170
_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    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of slow evaporation of ethyl acetate/petroleum ether  at RT.'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5546
_diffrn_reflns_point_group_measured_fraction_full 0.678
_diffrn_reflns_point_group_measured_fraction_max 0.657
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.339
_diffrn_reflns_theta_min         5.278
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  33.00   1.00    1.00    --  -35.62  42.00  58.00   86
  2  ω   -104.00 -18.00   1.00    1.00    --  -35.62 -42.00 -94.00   86
  3  ω     18.00 104.00   1.00    1.00    --   35.62  42.00  58.00   86
  4  ω     89.00 176.00   1.00    1.30    --  107.12  42.00  58.00   87
  5  ω     38.00 125.00   1.00    1.30    --  107.12 -42.00 -94.00   87
  6  ω   -103.00 -19.00   1.00    1.00    --  -35.62 -57.00-120.00   84
  7  ω     17.00 105.00   1.00    1.00    --   35.62  38.00-150.00   88
  8  ω    -33.00  53.00   1.00    1.00    --   35.62 -42.00 -94.00   86
  9  ω     55.00 108.00   1.00    1.00    --   35.62-178.00 -60.00   53
 10  ω     40.00 134.00   1.00    1.30    --  107.12 -77.00 150.00   94
 11  ω     99.00 150.00   1.00    1.30    --  107.12 178.00-180.00   51
 12  ω     61.00 108.00   1.00    1.30    --  107.12 -95.00 -60.00   47
 13  ω    105.00 174.00   1.00    1.30    --  107.12  61.00   0.00   69
 14  ω     98.00 124.00   1.00    1.30    --  107.12  61.00  90.00   26
 15  ω    126.00 162.00   1.00    1.30    --  107.12  61.00  90.00   36
 16  ω     48.00 108.00   1.00    1.30    --  107.12 -95.00-150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0935713000
_diffrn_orient_matrix_UB_12      0.0845170000
_diffrn_orient_matrix_UB_13      -0.0121595000
_diffrn_orient_matrix_UB_21      -0.0238635000
_diffrn_orient_matrix_UB_22      -0.0220408000
_diffrn_orient_matrix_UB_23      -0.0907999000
_diffrn_orient_matrix_UB_31      -0.0549405000
_diffrn_orient_matrix_UB_32      -0.1342666000
_diffrn_orient_matrix_UB_33      0.0072358000
_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_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.351
_reflns_Friedel_fraction_full    0.360
_reflns_Friedel_fraction_max     0.342
_reflns_number_gt                2905
_reflns_number_total             2984
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details 
;
 Flack x determined using 735 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(16)
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         2984
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.054
_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)+(0.0567P)²+0.4095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0913
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C24A \\sim C2-C24
 with sigma of 0.02
 C24A-C25A \\sim C24-C25
 with sigma of 0.02
 C24A-C29A \\sim C24-C29
 with sigma of 0.02
 C25A-C26A \\sim C25-C26
 with sigma of 0.02
 C25A-C29A \\sim C25-C29
 with sigma of 0.04
 C29A-C28A \\sim C29-C28
 with sigma of 0.02
 C26A-C27A \\sim C26-C27
 with sigma of 0.02
 C25A-C27A \\sim C25-C27
 with sigma of 0.04
 C28A-C27A \\sim C28-C27
 with sigma of 0.02
 C29A-C27A \\sim C29-C27
 with sigma of 0.04
 C26A-C28A \\sim C26-C28
 with sigma of 0.04
 C2-C25A \\sim C2-C25
 with sigma of 0.04
 C2-C29A \\sim C2-C29
 with sigma of 0.04
 C24A-C26A \\sim C24-C26
 with sigma of 0.04
 C24A-C28A \\sim C24-C28
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C24A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C2, C24A, C29A, C28A, C27A, C26A, C25A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C29, C25, C27, C24, C26, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C28)=Sof(H28)=Sof(C27)=Sof(H27)=Sof(C26)=Sof(H26)=Sof(C25)=Sof(H25)=
 Sof(C29)=Sof(H29)=Sof(C24)=1-FVAR(1)
 Sof(C24A)=Sof(C25A)=Sof(H25A)=Sof(C29A)=Sof(H29A)=Sof(C26A)=Sof(H26A)=
 Sof(C28A)=Sof(H28A)=Sof(C27A)=Sof(H27A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C9(H9)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C19(H19), C23(H23), C20(H20), C22(H22), C25A(H25A),
 C29A(H29A), C21(H21), C17(H17), C16(H16), C13(H13), C15(H15), C14(H14),
 C26A(H26A), C28A(H28A), C27A(H27A), C28(H28), C27(H27), C26(H26), C25(H25),
 C29(H29)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C)
;
_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 0.33914(13) 0.3797(2) 0.47372(11) 0.0508(4) Uani 1 1 d . . . . .
O1 O 0.37244(16) 0.5090(2) 0.58404(13) 0.0658(6) Uani 1 1 d . . . . .
N1 N 0.57281(15) 0.47862(19) 0.60318(11) 0.0385(4) Uani 1 1 d . . . . .
C3 C 0.51840(16) 0.4607(2) 0.42612(13) 0.0371(5) Uani 1 1 d . . . . .
H3 H 0.532023 0.441771 0.378307 0.045 Uiso 1 1 calc R U . . .
C2 C 0.53163(16) 0.3573(2) 0.47937(13) 0.0357(4) Uani 1 1 d D . . . .
C5 C 0.50570(17) 0.6646(2) 0.50791(14) 0.0399(5) Uani 1 1 d . . . . .
H5 H 0.478953 0.751983 0.509840 0.048 Uiso 1 1 calc R U . . .
C4 C 0.48466(17) 0.6000(2) 0.43631(13) 0.0371(5) Uani 1 1 d . . . . .
C6 C 0.56750(17) 0.6072(2) 0.58265(13) 0.0381(5) Uani 1 1 d . . . . .
C18 C 0.42905(18) 0.6755(2) 0.36330(14) 0.0407(5) Uani 1 1 d . . . . .
C24A C 0.5816(10) 0.2270(14) 0.4665(10) 0.0407(17) Uani 0.65(3) 1 d D U P A 1
C7 C 0.39827(18) 0.4337(3) 0.53977(14) 0.0439(5) Uani 1 1 d . . . . .
C1 C 0.50294(17) 0.3792(2) 0.55601(13) 0.0368(5) Uani 1 1 d . . . . .
C19 C 0.3454(2) 0.7441(3) 0.36326(17) 0.0577(7) Uani 1 1 d . . . . .
H19 H 0.323614 0.741532 0.408425 0.069 Uiso 1 1 calc R U . . .
C12 C 0.63372(18) 0.7051(2) 0.63932(13) 0.0400(5) Uani 1 1 d . . . . .
C9 C 0.5104(2) 0.2455(3) 0.60847(15) 0.0484(6) Uani 1 1 d . . . . .
H9 H 0.575200 0.207213 0.615959 0.058 Uiso 1 1 calc R U . . .
C23 C 0.4588(2) 0.6800(3) 0.29457(15) 0.0517(6) Uani 1 1 d . . . . .
H23 H 0.513968 0.632127 0.292757 0.062 Uiso 1 1 calc R U . . .
C20 C 0.2934(3) 0.8167(4) 0.2963(2) 0.0732(9) Uani 1 1 d . . . . .
H20 H 0.236775 0.861816 0.297028 0.088 Uiso 1 1 calc R U . . .
C22 C 0.4072(3) 0.7548(3) 0.22880(17) 0.0671(8) Uani 1 1 d . . . . .
H22 H 0.428972 0.758922 0.183677 0.081 Uiso 1 1 calc R U . . .
C25A C 0.5404(9) 0.1343(10) 0.4055(6) 0.0546(18) Uani 0.65(3) 1 d D . P A 1
H25A H 0.477792 0.149765 0.373672 0.066 Uiso 0.65(3) 1 calc R U P A 1
C29A C 0.6779(7) 0.2067(12) 0.5109(7) 0.0497(16) Uani 0.65(3) 1 d D . P A 1
H29A H 0.708262 0.270554 0.549981 0.060 Uiso 0.65(3) 1 calc R U P A 1
C21 C 0.3241(3) 0.8232(3) 0.22941(19) 0.0700(9) Uani 1 1 d . . . . .
H21 H 0.289248 0.873110 0.184989 0.084 Uiso 1 1 calc R U . . .
C17 C 0.6804(2) 0.6603(3) 0.71591(16) 0.0551(7) Uani 1 1 d . . . . .
H17 H 0.668936 0.571029 0.731498 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4389(3) 0.1309(3) 0.5710(2) 0.0672(8) Uani 1 1 d . . . . .
H11A H 0.374901 0.159629 0.569637 0.101 Uiso 1 1 calc R U . . .
H11B H 0.455171 0.047558 0.602152 0.101 Uiso 1 1 calc R U . . .
H11C H 0.441687 0.113347 0.517654 0.101 Uiso 1 1 calc R U . . .
C8 C 0.2388(2) 0.4183(4) 0.4589(2) 0.0690(9) Uani 1 1 d . . . . .
H8A H 0.200815 0.371698 0.411896 0.103 Uiso 1 1 calc R U . . .
H8B H 0.232210 0.517002 0.451326 0.103 Uiso 1 1 calc R U . . .
H8C H 0.216865 0.391734 0.503737 0.103 Uiso 1 1 calc R U . . .
C16 C 0.7434(2) 0.7458(3) 0.76930(18) 0.0636(8) Uani 1 1 d . . . . .
H16 H 0.775620 0.712809 0.819867 0.076 Uiso 1 1 calc R U . . .
C13 C 0.6518(3) 0.8383(3) 0.61894(18) 0.0640(8) Uani 1 1 d . . . . .
H13 H 0.621819 0.870848 0.567784 0.077 Uiso 1 1 calc R U . . .
C15 C 0.7591(2) 0.8797(3) 0.74838(19) 0.0681(8) Uani 1 1 d . . . . .
H15 H 0.799979 0.938495 0.785058 0.082 Uiso 1 1 calc R U . . .
C10 C 0.5011(3) 0.2788(4) 0.69143(18) 0.0740(10) Uani 1 1 d . . . . .
H10A H 0.544605 0.352742 0.714684 0.111 Uiso 1 1 calc R U . . .
H10B H 0.516828 0.197649 0.724584 0.111 Uiso 1 1 calc R U . . .
H10C H 0.436146 0.306781 0.687131 0.111 Uiso 1 1 calc R U . . .
C14 C 0.7139(3) 0.9250(3) 0.6734(2) 0.0799(11) Uani 1 1 d . . . . .
H14 H 0.724844 1.014901 0.658453 0.096 Uiso 1 1 calc R U . . .
C26A C 0.5912(12) 0.0177(8) 0.3908(6) 0.069(2) Uani 0.65(3) 1 d D . P A 1
H26A H 0.562465 -0.044872 0.350536 0.083 Uiso 0.65(3) 1 calc R U P A 1
C28A C 0.7275(7) 0.0918(11) 0.4965(7) 0.064(2) Uani 0.65(3) 1 d D . P A 1
H28A H 0.790802 0.077231 0.527108 0.076 Uiso 0.65(3) 1 calc R U P A 1
C27A C 0.6843(12) -0.0019(9) 0.4372(8) 0.069(3) Uani 0.65(3) 1 d D . P A 1
H27A H 0.718651 -0.079199 0.428658 0.083 Uiso 0.65(3) 1 calc R U P A 1
C28 C 0.7004(15) 0.0581(18) 0.4735(11) 0.063(3) Uani 0.35(3) 1 d D . P A 2
H28 H 0.763004 0.028120 0.497822 0.075 Uiso 0.35(3) 1 calc R U P A 2
C27 C 0.640(2) -0.0161(13) 0.4128(11) 0.060(4) Uani 0.35(3) 1 d D . P A 2
H27 H 0.662799 -0.098879 0.397117 0.072 Uiso 0.35(3) 1 calc R U P A 2
C26 C 0.5494(17) 0.0259(14) 0.3743(10) 0.062(3) Uani 0.35(3) 1 d D . P A 2
H26 H 0.510954 -0.027269 0.332992 0.074 Uiso 0.35(3) 1 calc R U P A 2
C25 C 0.5141(15) 0.149(2) 0.3969(13) 0.057(3) Uani 0.35(3) 1 d D . P A 2
H25 H 0.451419 0.177355 0.371744 0.068 Uiso 0.35(3) 1 calc R U P A 2
C29 C 0.6650(14) 0.181(2) 0.4981(14) 0.049(3) Uani 0.35(3) 1 d D . P A 2
H29 H 0.702622 0.230276 0.541446 0.058 Uiso 0.35(3) 1 calc R U P A 2
C24 C 0.5730(18) 0.228(3) 0.4572(19) 0.042(4) Uani 0.35(3) 1 d D 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 C7 1.331(3) . ?
O2 C8 1.448(3) . ?
O1 C7 1.195(3) . ?
N1 C6 1.285(3) . ?
N1 C1 1.463(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.339(3) . ?
C3 C4 1.454(3) . ?
C2 C24A 1.496(7) . ?
C2 C1 1.526(3) . ?
C2 C24 1.483(13) . ?
C5 H5 0.9300 . ?
C5 C4 1.353(3) . ?
C5 C6 1.465(3) . ?
C4 C18 1.490(3) . ?
C6 C12 1.498(3) . ?
C18 C19 1.378(4) . ?
C18 C23 1.387(4) . ?
C24A C25A 1.387(7) . ?
C24A C29A 1.403(8) . ?
C7 C1 1.550(3) . ?
C1 C9 1.566(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(4) . ?
C12 C17 1.386(3) . ?
C12 C13 1.376(3) . ?
C9 H9 0.9800 . ?
C9 C11 1.526(4) . ?
C9 C10 1.528(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.382(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.373(5) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.405(8) . ?
C29A H29A 0.9300 . ?
C29A C28A 1.380(7) . ?
C21 H21 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.376(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C15 1.376(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.360(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C14 H14 0.9300 . ?
C26A H26A 0.9300 . ?
C26A C27A 1.372(10) . ?
C28A H28A 0.9300 . ?
C28A C27A 1.382(9) . ?
C27A H27A 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.365(14) . ?
C28 C29 1.400(13) . ?
C27 H27 0.9300 . ?
C27 C26 1.357(15) . ?
C26 H26 0.9300 . ?
C26 C25 1.388(12) . ?
C25 H25 0.9300 . ?
C25 C24 1.379(14) . ?
C29 H29 0.9300 . ?
C29 C24 1.394(13) . ?

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
C7 O2 C8 114.7(2) . . ?
C6 N1 C1 119.69(18) . . ?
C2 C3 H3 117.1 . . ?
C2 C3 C4 125.9(2) . . ?
C4 C3 H3 117.1 . . ?
C3 C2 C24A 119.8(9) . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 C24 115.6(17) . . ?
C24A C2 C1 120.8(9) . . ?
C24 C2 C1 125.2(17) . . ?
C4 C5 H5 117.6 . . ?
C4 C5 C6 124.87(19) . . ?
C6 C5 H5 117.6 . . ?
C3 C4 C18 117.56(18) . . ?
C5 C4 C3 122.82(19) . . ?
C5 C4 C18 119.54(19) . . ?
N1 C6 C5 125.8(2) . . ?
N1 C6 C12 116.38(19) . . ?
C5 C6 C12 117.76(19) . . ?
C19 C18 C4 119.6(2) . . ?
C19 C18 C23 118.3(2) . . ?
C23 C18 C4 122.2(2) . . ?
C25A C24A C2 122.3(7) . . ?
C25A C24A C29A 118.6(6) . . ?
C29A C24A C2 118.6(7) . . ?
O2 C7 C1 112.31(19) . . ?
O1 C7 O2 123.8(2) . . ?
O1 C7 C1 123.7(2) . . ?
N1 C1 C2 105.57(17) . . ?
N1 C1 C7 111.34(18) . . ?
N1 C1 C9 106.59(18) . . ?
C2 C1 C7 112.42(17) . . ?
C2 C1 C9 114.21(18) . . ?
C7 C1 C9 106.64(19) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C17 C12 C6 119.2(2) . . ?
C13 C12 C6 123.2(2) . . ?
C13 C12 C17 117.6(2) . . ?
C1 C9 H9 106.9 . . ?
C11 C9 C1 114.6(2) . . ?
C11 C9 H9 106.9 . . ?
C11 C9 C10 109.1(2) . . ?
C10 C9 C1 111.9(2) . . ?
C10 C9 H9 106.9 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.7(3) . . ?
C22 C23 H23 119.7 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.5 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C24A C25A H25A 119.3 . . ?
C24A C25A C26A 121.4(6) . . ?
C26A C25A H25A 119.3 . . ?
C24A C29A H29A 120.1 . . ?
C28A C29A C24A 119.7(6) . . ?
C28A C29A H29A 120.1 . . ?
C20 C21 C22 118.9(3) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 121.1(3) . . ?
C16 C17 H17 119.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
C16 C15 H15 120.5 . . ?
C14 C15 C16 119.1(3) . . ?
C14 C15 H15 120.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C25A C26A H26A 120.7 . . ?
C27A C26A C25A 118.6(6) . . ?
C27A C26A H26A 120.7 . . ?
C29A C28A H28A 119.6 . . ?
C29A C28A C27A 120.8(6) . . ?
C27A C28A H28A 119.6 . . ?
C26A C27A C28A 120.8(5) . . ?
C26A C27A H27A 119.6 . . ?
C28A C27A H27A 119.6 . . ?
C27 C28 H28 120.9 . . ?
C27 C28 C29 118.1(11) . . ?
C29 C28 H28 120.9 . . ?
C28 C27 H27 118.6 . . ?
C26 C27 C28 122.8(10) . . ?
C26 C27 H27 118.6 . . ?
C27 C26 H26 120.1 . . ?
C27 C26 C25 119.7(11) . . ?
C25 C26 H26 120.1 . . ?
C26 C25 H25 120.4 . . ?
C24 C25 C26 119.3(11) . . ?
C24 C25 H25 120.4 . . ?
C28 C29 H29 120.2 . . ?
C24 C29 C28 119.6(11) . . ?
C24 C29 H29 120.2 . . ?
C25 C24 C2 117.1(13) . . ?
C25 C24 C29 120.3(11) . . ?
C29 C24 C2 122.4(12) . . ?

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 C7 C1 N1 154.2(2) . . . . ?
O2 C7 C1 C2 36.0(3) . . . . ?
O2 C7 C1 C9 -89.9(2) . . . . ?
O1 C7 C1 N1 -30.1(3) . . . . ?
O1 C7 C1 C2 -148.3(3) . . . . ?
O1 C7 C1 C9 85.8(3) . . . . ?
N1 C6 C12 C17 -13.6(3) . . . . ?
N1 C6 C12 C13 165.6(3) . . . . ?
N1 C1 C9 C11 177.1(2) . . . . ?
N1 C1 C9 C10 52.2(3) . . . . ?
C3 C2 C24A C25A -68.6(19) . . . . ?
C3 C2 C24A C29A 103.1(14) . . . . ?
C3 C2 C1 N1 -70.1(2) . . . . ?
C3 C2 C1 C7 51.4(3) . . . . ?
C3 C2 C1 C9 173.1(2) . . . . ?
C3 C2 C24 C25 -72(3) . . . . ?
C3 C2 C24 C29 113(3) . . . . ?
C3 C4 C18 C19 134.2(3) . . . . ?
C3 C4 C18 C23 -46.0(3) . . . . ?
C2 C3 C4 C5 33.2(3) . . . . ?
C2 C3 C4 C18 -150.1(2) . . . . ?
C2 C24A C25A C26A 175.4(14) . . . . ?
C2 C24A C29A C28A -175.8(14) . . . . ?
C2 C1 C9 C11 -66.8(3) . . . . ?
C2 C1 C9 C10 168.3(2) . . . . ?
C5 C4 C18 C19 -49.0(3) . . . . ?
C5 C4 C18 C23 130.8(3) . . . . ?
C5 C6 C12 C17 168.8(2) . . . . ?
C5 C6 C12 C13 -12.0(4) . . . . ?
C4 C3 C2 C24A -170.2(6) . . . . ?
C4 C3 C2 C1 4.7(3) . . . . ?
C4 C3 C2 C24 -176.0(11) . . . . ?
C4 C5 C6 N1 -35.9(4) . . . . ?
C4 C5 C6 C12 141.4(2) . . . . ?
C4 C18 C19 C20 179.0(3) . . . . ?
C4 C18 C23 C22 -177.9(2) . . . . ?
C6 N1 C1 C2 73.6(3) . . . . ?
C6 N1 C1 C7 -48.6(3) . . . . ?
C6 N1 C1 C9 -164.5(2) . . . . ?
C6 C5 C4 C3 2.9(4) . . . . ?
C6 C5 C4 C18 -173.8(2) . . . . ?
C6 C12 C17 C16 178.6(3) . . . . ?
C6 C12 C13 C14 -179.8(3) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C18 C23 C22 C21 -1.8(5) . . . . ?
C24A C2 C1 N1 104.7(7) . . . . ?
C24A C2 C1 C7 -133.7(7) . . . . ?
C24A C2 C1 C9 -12.1(7) . . . . ?
C24A C25A C26A C27A -1.4(16) . . . . ?
C24A C29A C28A C27A 1.8(16) . . . . ?
C7 C1 C9 C11 58.1(3) . . . . ?
C7 C1 C9 C10 -66.9(3) . . . . ?
C1 N1 C6 C5 -9.8(3) . . . . ?
C1 N1 C6 C12 172.77(19) . . . . ?
C1 C2 C24A C25A 116.6(15) . . . . ?
C1 C2 C24A C29A -71.7(18) . . . . ?
C1 C2 C24 C25 108(3) . . . . ?
C1 C2 C24 C29 -68(4) . . . . ?
C19 C18 C23 C22 1.9(4) . . . . ?
C19 C20 C21 C22 0.8(6) . . . . ?
C12 C17 C16 C15 2.1(5) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C23 C18 C19 C20 -0.8(4) . . . . ?
C23 C22 C21 C20 0.4(5) . . . . ?
C25A C24A C29A C28A -4(2) . . . . ?
C25A C26A C27A C28A -0.7(11) . . . . ?
C29A C24A C25A C26A 4(2) . . . . ?
C29A C28A C27A C26A 0.5(11) . . . . ?
C17 C12 C13 C14 -0.5(5) . . . . ?
C17 C16 C15 C14 -2.2(5) . . . . ?
C8 O2 C7 O1 -0.4(4) . . . . ?
C8 O2 C7 C1 175.3(2) . . . . ?
C16 C15 C14 C13 1.0(6) . . . . ?
C13 C12 C17 C16 -0.7(4) . . . . ?
C28 C27 C26 C25 0(2) . . . . ?
C28 C29 C24 C2 -179(3) . . . . ?
C28 C29 C24 C25 5(4) . . . . ?
C27 C28 C29 C24 -4(3) . . . . ?
C27 C26 C25 C24 1(3) . . . . ?
C26 C25 C24 C2 -180(3) . . . . ?
C26 C25 C24 C29 -4(5) . . . . ?
C29 C28 C27 C26 2(2) . . . . ?
C24 C2 C1 N1 110.6(12) . . . . ?
C24 C2 C1 C7 -127.8(12) . . . . ?
C24 C2 C1 C9 -6.1(13) . . . . ?

_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 1.638
_oxdiff_exptl_absorpt_empirical_full_min 0.593
