# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
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data_20210135
_database_code_depnum_ccdc_archive 'CCDC 2103427'
loop_
_audit_author_name
_audit_author_address
'Yao-Bin Shen'
;Chinese Academy of Sciences, Chengdu Institute of Organic Chemistry
China
;
_audit_update_record             
;
2021-08-16 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_audit_creation_date             2021-01-26
_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         'C30 H27 N3 O4'
_chemical_formula_sum            'C30 H27 N3 O4'
_chemical_formula_weight         493.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O5
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9633(4)
_cell_length_b                   16.4739(5)
_cell_length_c                   14.0175(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.379(4)
_cell_angle_gamma                90
_cell_volume                     2504.65(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2889
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7530
_cell_measurement_theta_min      4.1670
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95281
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9689
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.065
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_min         4.167
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -36.00   1.00    1.50    --  -33.50 -57.00 -60.00   65
  2  ω    -52.00 -15.00   1.00    1.50    --  -33.50 -57.00-180.00   37
  3  ω   -100.00 -74.00   1.00    1.50    --  -33.50 -57.00-180.00   26
  4  ω      1.00  62.00   1.00    1.50    --   36.47  19.00   0.00   61
  5  ω     82.00 108.00   1.00    1.50    --   36.47  19.00   0.00   26
  6  ω     59.00  85.00   1.00    1.50    --   36.47 178.00 -60.00   26
  7  ω     35.00  77.00   1.00    1.50    --   36.47 -99.00 -90.00   42
  8  ω     -1.00  77.00   1.00    1.50    --   36.47 -99.00 120.00   78
  9  ω     58.00 108.00   1.00    1.50    --   36.47 178.00 120.00   50
 10  ω     39.00 110.00   1.00    5.00    --  108.00 -94.00 150.00   71
 11  ω     46.00  99.00   1.00    5.00    --  108.00 -94.00  30.00   53
 12  ω     38.00  76.00   1.00    5.00    --  108.00 -94.00-120.00   38
 13  ω     88.00 178.00   1.00    5.00    --  108.00  45.00 -90.00   90
 14  ω    137.00 178.00   1.00    5.00    --  108.00  45.00-150.00   41
 15  ω     93.00 132.00   1.00    5.00    --  108.00  45.00-150.00   39
 16  ω     87.00 120.00   1.00    5.00    --  108.00 -45.00-120.00   33
 17  ω     89.00 168.00   1.00    5.00    --  108.00  45.00  30.00   79
 18  ω     46.00  85.00   1.00    5.00    --  108.00 -30.00  90.00   39
 19  ω    131.00 170.00   1.00    5.00    --  108.00  45.00 120.00   39
;
_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      -0.0132962000
_diffrn_orient_matrix_UB_12      0.0756787000
_diffrn_orient_matrix_UB_13      0.0622849000
_diffrn_orient_matrix_UB_21      0.1410252000
_diffrn_orient_matrix_UB_22      0.0109582000
_diffrn_orient_matrix_UB_23      0.0156703000
_diffrn_orient_matrix_UB_31      -0.0101007000
_diffrn_orient_matrix_UB_32      0.0538375000
_diffrn_orient_matrix_UB_33      -0.0906575000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3471
_reflns_number_total             4461
_reflns_odcompleteness_completeness 99.78
_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         0.187
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.00170(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4461
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.029
_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)+(0.0423P)²+0.5076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1098
_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. Restrained distances
 C29-C30
 1.64 with sigma of 0.02
 C30A-C29A
 1.64 with sigma of 0.02
 C28-O3A
 1.25 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O4) = Uanis(O4A)
Uanis(C29) = Uanis(C29A)
Uanis(C30) = Uanis(C30A)
Uanis(O3) = Uanis(O3A)
4. Others
 Sof(O3A)=Sof(O4A)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=1-FVAR(1)
 Sof(O3)=Sof(O4)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C16(H16)
5.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C29(H29A,H29B), C29A(H29C,H29D)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25)
5.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C30A(H30D,H30E,H30F)
;
_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 0.58945(13) 0.07023(8) 0.43569(11) 0.0516(3) Uani 1 1 d . . . . .
O2 O 0.11771(13) 0.01050(9) 0.24802(10) 0.0555(4) Uani 1 1 d . . . . .
O3 O 0.4063(4) 0.4198(3) 0.5243(6) 0.0495(9) Uani 0.811(3) 1 d . . P A 1
O4 O 0.3542(2) 0.33871(10) 0.64093(14) 0.0461(5) Uani 0.811(3) 1 d . . P A 1
O3A O 0.380(3) 0.4218(14) 0.524(3) 0.0495(9) Uani 0.189(3) 1 d D . P A 2
O4A O 0.2948(9) 0.3342(5) 0.6073(6) 0.0461(5) Uani 0.189(3) 1 d . . P A 2
N1 N 0.55190(13) 0.20471(8) 0.40951(10) 0.0359(3) Uani 1 1 d . . . . .
N2 N 0.26627(14) 0.08240(9) 0.19017(10) 0.0401(3) Uani 1 1 d . . . . .
N3 N 0.37463(15) 0.12466(11) 0.20779(12) 0.0495(4) Uani 1 1 d . . . . .
C1 C 0.47152(19) 0.13126(12) 0.72752(13) 0.0480(5) Uani 1 1 d . . . . .
H1 H 0.3897 0.1151 0.7236 0.058 Uiso 1 1 calc R . . . .
C2 C 0.5565(2) 0.10693(13) 0.80559(14) 0.0586(6) Uani 1 1 d . . . . .
H2 H 0.5313 0.0747 0.8535 0.070 Uiso 1 1 calc R . . . .
C3 C 0.6779(2) 0.13039(13) 0.81224(14) 0.0554(6) Uani 1 1 d . . . . .
H3 H 0.7349 0.1139 0.8643 0.067 Uiso 1 1 calc R . . . .
C4 C 0.71416(19) 0.17829(13) 0.74143(14) 0.0531(5) Uani 1 1 d . . . . .
H4 H 0.7961 0.1943 0.7456 0.064 Uiso 1 1 calc R . . . .
C5 C 0.62935(17) 0.20303(11) 0.66368(13) 0.0439(4) Uani 1 1 d . . . . .
H5 H 0.6550 0.2360 0.6165 0.053 Uiso 1 1 calc R . . . .
C6 C 0.50718(16) 0.17943(10) 0.65526(11) 0.0341(4) Uani 1 1 d . . . . .
C7 C 0.41398(15) 0.19743(9) 0.56592(11) 0.0314(3) Uani 1 1 d . . . . .
H7 H 0.3324 0.2005 0.5864 0.038 Uiso 1 1 calc R . . . .
C8 C 0.41229(15) 0.12517(10) 0.49612(11) 0.0325(4) Uani 1 1 d . . . . .
H8 H 0.4155 0.0752 0.5343 0.039 Uiso 1 1 calc R . . . .
C9 C 0.52532(15) 0.12789(10) 0.44734(12) 0.0353(4) Uani 1 1 d . . . . .
C10 C 0.15268(19) 0.07548(13) 0.53430(14) 0.0491(5) Uani 1 1 d . . . . .
H10 H 0.2118 0.0379 0.5600 0.059 Uiso 1 1 calc R . . . .
C11 C 0.0416(2) 0.07995(16) 0.56971(16) 0.0652(7) Uani 1 1 d . . . . .
H11 H 0.0262 0.0452 0.6189 0.078 Uiso 1 1 calc R . . . .
C12 C -0.0462(2) 0.13552(18) 0.5326(2) 0.0767(8) Uani 1 1 d . . . . .
H12 H -0.1206 0.1388 0.5569 0.092 Uiso 1 1 calc R . . . .
C13 C -0.0236(2) 0.18607(17) 0.4596(2) 0.0788(8) Uani 1 1 d . . . . .
H13 H -0.0830 0.2236 0.4343 0.095 Uiso 1 1 calc R . . . .
C14 C 0.0873(2) 0.18166(13) 0.42310(17) 0.0563(5) Uani 1 1 d . . . . .
H14 H 0.1012 0.2160 0.3731 0.068 Uiso 1 1 calc R . . . .
C15 C 0.17669(16) 0.12702(10) 0.46016(12) 0.0376(4) Uani 1 1 d . . . . .
C16 C 0.29603(15) 0.12082(10) 0.41768(11) 0.0333(4) Uani 1 1 d . . . . .
H16 H 0.2993 0.1662 0.3729 0.040 Uiso 1 1 calc R . . . .
C17 C 0.29920(17) 0.04036(10) 0.36026(12) 0.0386(4) Uani 1 1 d . . . . .
H17A H 0.3833 0.0298 0.3497 0.046 Uiso 1 1 calc R . . . .
H17B H 0.2739 -0.0039 0.3986 0.046 Uiso 1 1 calc R . . . .
C18 C 0.21768(16) 0.04181(11) 0.26494(13) 0.0394(4) Uani 1 1 d . . . . .
C19 C 0.21851(19) 0.08346(12) 0.09482(13) 0.0487(5) Uani 1 1 d . . . . .
H19 H 0.1461 0.0586 0.0664 0.058 Uiso 1 1 calc R . . . .
C20 C 0.2964(2) 0.12748(15) 0.04965(15) 0.0589(6) Uani 1 1 d . . . . .
H20 H 0.2894 0.1392 -0.0158 0.071 Uiso 1 1 calc R . . . .
C21 C 0.3907(2) 0.15196(14) 0.12289(15) 0.0562(5) Uani 1 1 d . . . . .
H21 H 0.4572 0.1840 0.1122 0.067 Uiso 1 1 calc R . . . .
C22 C 0.63034(19) 0.20428(13) 0.34056(15) 0.0524(5) Uani 1 1 d . . . . .
H22 H 0.6685 0.1559 0.3275 0.063 Uiso 1 1 calc R . . . .
C23 C 0.6529(2) 0.27118(14) 0.29220(16) 0.0593(6) Uani 1 1 d . . . . .
H23 H 0.7062 0.2698 0.2464 0.071 Uiso 1 1 calc R . . . .
C24 C 0.5936(2) 0.34426(13) 0.31239(14) 0.0509(5) Uani 1 1 d . . . . .
H24 H 0.6055 0.3908 0.2773 0.061 Uiso 1 1 calc R . . . .
C25 C 0.52088(17) 0.34758(11) 0.38104(13) 0.0420(4) Uani 1 1 d . . . . .
H25 H 0.4838 0.3967 0.3926 0.050 Uiso 1 1 calc R . . . .
C26 C 0.49775(15) 0.27734(10) 0.43801(11) 0.0324(3) Uani 1 1 d . . . . .
C27 C 0.43468(15) 0.27624(10) 0.51503(11) 0.0323(3) Uani 1 1 d . . . . .
C28 C 0.39367(17) 0.35197(11) 0.55490(13) 0.0403(4) Uani 1 1 d D . . . .
C29 C 0.3306(3) 0.41058(17) 0.6945(2) 0.0566(7) Uani 0.811(3) 1 d D . P A 1
H29A H 0.3942 0.4505 0.6889 0.068 Uiso 0.811(3) 1 calc R . P A 1
H29B H 0.3347 0.3967 0.7621 0.068 Uiso 0.811(3) 1 calc R . P A 1
C30 C 0.2070(3) 0.4470(2) 0.6592(3) 0.0840(11) Uani 0.811(3) 1 d D . P A 1
H30A H 0.2064 0.4678 0.5951 0.126 Uiso 0.811(3) 1 calc GR . P A 1
H30B H 0.1909 0.4904 0.7013 0.126 Uiso 0.811(3) 1 calc GR . P A 1
H30C H 0.1444 0.4062 0.6585 0.126 Uiso 0.811(3) 1 calc GR . P A 1
C29A C 0.2338(12) 0.4034(8) 0.6428(9) 0.0566(7) Uani 0.189(3) 1 d D . P A 2
H29C H 0.1560 0.3867 0.6619 0.068 Uiso 0.189(3) 1 calc R . P A 2
H29D H 0.2170 0.4440 0.5925 0.068 Uiso 0.189(3) 1 calc R . P A 2
C30A C 0.3185(14) 0.4395(10) 0.7305(12) 0.0840(11) Uani 0.189(3) 1 d D . P A 2
H30D H 0.3854 0.4683 0.7086 0.126 Uiso 0.189(3) 1 calc GR . P A 2
H30E H 0.3508 0.3965 0.7730 0.126 Uiso 0.189(3) 1 calc GR . P A 2
H30F H 0.2719 0.4762 0.7643 0.126 Uiso 0.189(3) 1 calc GR . 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
O1 C9 1.207(2) . ?
O2 C18 1.203(2) . ?
O3 C28 1.212(5) . ?
O4 C28 1.357(2) . ?
O4 C29 1.445(3) . ?
O3A C28 1.230(18) . ?
O4A C28 1.425(9) . ?
O4A C29A 1.446(15) . ?
N1 C9 1.419(2) . ?
N1 C22 1.384(2) . ?
N1 C26 1.419(2) . ?
N2 N3 1.368(2) . ?
N2 C18 1.411(2) . ?
N2 C19 1.363(2) . ?
N3 C21 1.308(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.389(3) . ?
C1 C6 1.387(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(3) . ?
C6 C7 1.526(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.539(2) . ?
C7 C27 1.514(2) . ?
C8 H8 0.9800 . ?
C8 C9 1.501(2) . ?
C8 C16 1.559(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(3) . ?
C10 C15 1.396(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(3) . ?
C15 C16 1.518(2) . ?
C16 H16 0.9800 . ?
C16 C17 1.554(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.495(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.347(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.405(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.336(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.416(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.337(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.449(2) . ?
C26 C27 1.364(2) . ?
C27 C28 1.464(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.499(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.547(16) . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 O4 C29 115.72(18) . . ?
C28 O4A C29A 116.1(8) . . ?
C9 N1 C26 122.00(14) . . ?
C22 N1 C9 116.02(15) . . ?
C22 N1 C26 121.94(15) . . ?
N3 N2 C18 121.25(14) . . ?
C19 N2 N3 111.72(16) . . ?
C19 N2 C18 126.99(16) . . ?
C21 N3 N2 103.84(16) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C6 C1 C2 120.81(19) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.23(19) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.50(18) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.96(18) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C7 118.97(16) . . ?
C5 C6 C1 118.11(16) . . ?
C5 C6 C7 122.67(15) . . ?
C6 C7 H7 107.4 . . ?
C6 C7 C8 108.42(13) . . ?
C8 C7 H7 107.4 . . ?
C27 C7 C6 115.14(13) . . ?
C27 C7 H7 107.4 . . ?
C27 C7 C8 110.63(13) . . ?
C7 C8 H8 107.9 . . ?
C7 C8 C16 114.62(13) . . ?
C9 C8 C7 109.41(13) . . ?
C9 C8 H8 107.9 . . ?
C9 C8 C16 108.94(13) . . ?
C16 C8 H8 107.9 . . ?
O1 C9 N1 119.74(16) . . ?
O1 C9 C8 125.04(16) . . ?
N1 C9 C8 115.16(14) . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C15 120.4(2) . . ?
C15 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C16 121.19(17) . . ?
C14 C15 C10 118.52(18) . . ?
C14 C15 C16 120.23(17) . . ?
C8 C16 H16 108.3 . . ?
C15 C16 C8 112.53(13) . . ?
C15 C16 H16 108.3 . . ?
C15 C16 C17 110.26(13) . . ?
C17 C16 C8 109.08(13) . . ?
C17 C16 H16 108.3 . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C16 113.18(14) . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
O2 C18 N2 119.22(16) . . ?
O2 C18 C17 125.30(18) . . ?
N2 C18 C17 115.46(15) . . ?
N2 C19 H19 126.6 . . ?
C20 C19 N2 106.77(18) . . ?
C20 C19 H19 126.6 . . ?
C19 C20 H20 127.5 . . ?
C19 C20 C21 105.09(18) . . ?
C21 C20 H20 127.5 . . ?
N3 C21 C20 112.6(2) . . ?
N3 C21 H21 123.7 . . ?
C20 C21 H21 123.7 . . ?
N1 C22 H22 119.0 . . ?
C23 C22 N1 121.99(19) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.43(19) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.17(18) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.31(18) . . ?
C26 C25 H25 118.8 . . ?
N1 C26 C25 113.84(15) . . ?
C27 C26 N1 119.52(14) . . ?
C27 C26 C25 126.60(16) . . ?
C26 C27 C7 120.81(15) . . ?
C26 C27 C28 120.66(15) . . ?
C28 C27 C7 118.37(14) . . ?
O3 C28 O4 122.1(4) . . ?
O3 C28 C27 126.4(4) . . ?
O4 C28 C27 110.95(15) . . ?
O3A C28 O4A 108.2(14) . . ?
O3A C28 C27 133.6(19) . . ?
O4A C28 C27 108.7(4) . . ?
O4 C29 H29A 109.2 . . ?
O4 C29 H29B 109.2 . . ?
O4 C29 C30 112.2(3) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4A C29A H29C 109.9 . . ?
O4A C29A H29D 109.9 . . ?
O4A C29A C30A 108.8(13) . . ?
H29C C29A H29D 108.3 . . ?
C30A C29A H29C 109.9 . . ?
C30A C29A H29D 109.9 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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
N1 C22 C23 C24 -0.3(3) . . . . ?
N1 C26 C27 C7 -4.4(2) . . . . ?
N1 C26 C27 C28 170.90(15) . . . . ?
N2 N3 C21 C20 -1.0(3) . . . . ?
N2 C19 C20 C21 -0.2(2) . . . . ?
N3 N2 C18 O2 174.43(17) . . . . ?
N3 N2 C18 C17 -6.8(2) . . . . ?
N3 N2 C19 C20 -0.4(2) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C1 C6 C7 C8 -82.40(19) . . . . ?
C1 C6 C7 C27 153.09(16) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
C2 C1 C6 C7 173.75(18) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C4 C5 C6 C7 -173.17(17) . . . . ?
C5 C6 C7 C8 91.64(19) . . . . ?
C5 C6 C7 C27 -32.9(2) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
C6 C7 C8 C9 -75.51(16) . . . . ?
C6 C7 C8 C16 161.80(13) . . . . ?
C6 C7 C27 C26 95.80(18) . . . . ?
C6 C7 C27 C28 -79.63(19) . . . . ?
C7 C8 C9 O1 135.48(18) . . . . ?
C7 C8 C9 N1 -47.42(18) . . . . ?
C7 C8 C16 C15 -50.88(18) . . . . ?
C7 C8 C16 C17 -173.57(13) . . . . ?
C7 C27 C28 O3 178.0(4) . . . . ?
C7 C27 C28 O4 7.0(2) . . . . ?
C7 C27 C28 O3A -167(2) . . . . ?
C7 C27 C28 O4A -26.1(5) . . . . ?
C8 C7 C27 C26 -27.6(2) . . . . ?
C8 C7 C27 C28 157.03(14) . . . . ?
C8 C16 C17 C18 -161.01(14) . . . . ?
C9 N1 C22 C23 173.1(2) . . . . ?
C9 N1 C26 C25 -170.95(15) . . . . ?
C9 N1 C26 C27 11.1(2) . . . . ?
C9 C8 C16 C15 -173.82(13) . . . . ?
C9 C8 C16 C17 63.50(17) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C10 C15 C16 C8 -53.3(2) . . . . ?
C10 C15 C16 C17 68.7(2) . . . . ?
C11 C10 C15 C14 -0.4(3) . . . . ?
C11 C10 C15 C16 -177.60(17) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C13 C14 C15 C10 0.8(3) . . . . ?
C13 C14 C15 C16 178.1(2) . . . . ?
C14 C15 C16 C8 129.51(18) . . . . ?
C14 C15 C16 C17 -108.47(18) . . . . ?
C15 C10 C11 C12 -0.3(3) . . . . ?
C15 C16 C17 C18 74.95(18) . . . . ?
C16 C8 C9 O1 -98.5(2) . . . . ?
C16 C8 C9 N1 78.59(17) . . . . ?
C16 C17 C18 O2 -101.7(2) . . . . ?
C16 C17 C18 N2 79.64(19) . . . . ?
C18 N2 N3 C21 178.86(17) . . . . ?
C18 N2 C19 C20 -178.25(18) . . . . ?
C19 N2 N3 C21 0.8(2) . . . . ?
C19 N2 C18 O2 -7.9(3) . . . . ?
C19 N2 C18 C17 170.88(17) . . . . ?
C19 C20 C21 N3 0.8(3) . . . . ?
C22 N1 C9 O1 16.1(2) . . . . ?
C22 N1 C9 C8 -161.15(15) . . . . ?
C22 N1 C26 C25 6.7(2) . . . . ?
C22 N1 C26 C27 -171.24(16) . . . . ?
C22 C23 C24 C25 2.9(3) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 N1 -4.2(2) . . . . ?
C24 C25 C26 C27 173.54(18) . . . . ?
C25 C26 C27 C7 177.96(15) . . . . ?
C25 C26 C27 C28 -6.7(3) . . . . ?
C26 N1 C9 O1 -166.13(16) . . . . ?
C26 N1 C9 C8 16.6(2) . . . . ?
C26 N1 C22 C23 -4.7(3) . . . . ?
C26 C27 C28 O3 2.6(5) . . . . ?
C26 C27 C28 O4 -168.45(17) . . . . ?
C26 C27 C28 O3A 17(2) . . . . ?
C26 C27 C28 O4A 158.5(5) . . . . ?
C27 C7 C8 C9 51.64(17) . . . . ?
C27 C7 C8 C16 -71.05(17) . . . . ?
C28 O4 C29 C30 80.9(3) . . . . ?
C28 O4A C29A C30A -74.7(13) . . . . ?
C29 O4 C28 O3 -1.2(5) . . . . ?
C29 O4 C28 C27 170.2(2) . . . . ?
C29A O4A C28 O3A -22(2) . . . . ?
C29A O4A C28 C27 -173.4(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 1.107
_oxdiff_exptl_absorpt_empirical_full_min 0.890
