# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_zyq-1-2021
_database_code_depnum_ccdc_archive 'CCDC 2306711'
loop_
_audit_author_name
_audit_author_address
'Ye Wei'
;Southwest University
China
;
_audit_update_record             
;
2023-11-09 deposited with the CCDC.	2024-04-23 downloaded from the CCDC.
;
_audit_creation_date             2021-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C21 H19 N)'
_chemical_formula_sum            'C42 H38 N2'
_chemical_formula_weight         570.74
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C1 H1 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'

_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                   10.2995(4)
_cell_length_b                   25.7122(17)
_cell_length_c                   12.4585(16)
_cell_angle_alpha                90
_cell_angle_beta                 104.672(7)
_cell_angle_gamma                90
_cell_volume                     3191.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8115
_cell_measurement_temperature    290.19(10)
_cell_measurement_theta_max      71.6550
_cell_measurement_theta_min      3.6400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30577
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.748
_diffrn_reflns_theta_min         4.051
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.19(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  36.00   1.00    1.00    --  -35.72  19.00  30.00  101
  2  ω    -52.00  32.00   1.00    1.00    --  -35.72  57.00  90.00   84
  3  ω   -103.00 -19.00   1.00    1.00    --  -35.72 -57.00-150.00   84
  4  ω    -33.00  55.00   1.00    1.00    --   35.72 -38.00  60.00   88
  5  ω     24.00  90.00   1.00    1.00    --   35.72-126.00  30.00   66
  6  ω      1.00  75.00   1.00    1.00    --   35.72 -99.00 -30.00   74
  7  ω     39.00 110.00   1.00    1.17    --  107.97 -95.00 -90.00   71
  8  ω    101.00 178.00   1.00    1.17    --  107.97 112.00 -30.00   77
  9  ω     38.00 129.00   1.00    1.17    --  107.97 -30.00-150.00   91
 10  ω     38.00 112.00   1.00    1.17    --  107.97-112.00  30.00   74
 11  ω     87.00 178.00   1.00    1.17    --  107.97  30.00 -60.00   91
 12  ω     38.00 129.00   1.00    1.17    --  107.97 -30.00 120.00   91
 13  ω     81.00 176.00   1.00    1.17    --  107.97  77.00-150.00   95
 14  ω     40.00 125.00   1.00    1.17    --  107.97 -45.00  60.00   85
 15  ω     40.00 135.00   1.00    1.17    --  107.97 -77.00 -60.00   95
 16  ω   -103.00  -9.00   1.00    1.00    --  -35.72 -77.00 120.00   94
 17  ω   -103.00 -19.00   1.00    1.00    --  -35.72 -57.00 -60.00   84
 18  ω   -103.00 -19.00   1.00    1.00    --  -35.72 -57.00  30.00   84
 19  ω    -32.00  52.00   1.00    1.00    --   35.72 -57.00-180.00   84
 20  ω     24.00  90.00   1.00    1.00    --   35.72-126.00-180.00   66
 21  ω     70.00 178.00   1.00    1.17    --  107.97  15.00  60.00  108
 22  ω     70.00 178.00   1.00    1.17    --  107.97  15.00-180.00  108
 23  ω     91.00 176.00   1.00    1.17    --  107.97  45.00 -30.00   85
 24  ω     91.00 176.00   1.00    1.17    --  107.97  45.00  90.00   85
 25  ω     39.00 110.00   1.00    1.17    --  107.97 -95.00 120.00   71
;
_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      -0.0072829000
_diffrn_orient_matrix_UB_12      -0.1218067000
_diffrn_orient_matrix_UB_13      0.0055524000
_diffrn_orient_matrix_UB_21      -0.0072283000
_diffrn_orient_matrix_UB_22      0.0099885000
_diffrn_orient_matrix_UB_23      0.0596260000
_diffrn_orient_matrix_UB_31      -0.1542827000
_diffrn_orient_matrix_UB_32      0.0377573000
_diffrn_orient_matrix_UB_33      -0.0030933000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5627
_reflns_number_total             6172
_reflns_odcompleteness_completeness 99.18
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0035(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.057
_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)+(0.0584P)²+0.5057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1179
_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:
 C13(H13A,H13B), C34(H34A,H34B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C28(H28), C29(H29), C30(H30),
  C31(H31), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
N1 N 0.32850(11) 0.06052(4) 0.55984(9) 0.0470(3) Uani 1 1 d . . . . .
C1 C 0.28225(14) 0.10807(5) 0.52967(11) 0.0525(3) Uani 1 1 d . . . . .
H1 H 0.1989 0.1110 0.4792 0.063 Uiso 1 1 calc R . . . .
C2 C 0.35044(14) 0.15317(5) 0.56865(11) 0.0514(3) Uani 1 1 d . . . . .
H2 H 0.3124 0.1854 0.5455 0.062 Uiso 1 1 calc R . . . .
C3 C 0.47681(13) 0.15024(4) 0.64305(10) 0.0428(3) Uani 1 1 d . . . . .
C4 C 0.52785(12) 0.10068(4) 0.67615(10) 0.0386(3) Uani 1 1 d . . . . .
C5 C 0.44992(12) 0.05733(4) 0.63260(10) 0.0394(3) Uani 1 1 d . . . . .
C6 C 0.49972(12) 0.00473(4) 0.66963(10) 0.0397(3) Uani 1 1 d . . . . .
C7 C 0.44941(13) -0.03883(5) 0.60592(11) 0.0474(3) Uani 1 1 d . . . . .
H7 H 0.3868 -0.0346 0.5382 0.057 Uiso 1 1 calc R . . . .
C8 C 0.49147(15) -0.08820(5) 0.64221(13) 0.0549(3) Uani 1 1 d . . . . .
H8 H 0.4584 -0.1170 0.5986 0.066 Uiso 1 1 calc R . . . .
C9 C 0.58259(15) -0.09468(5) 0.74331(14) 0.0591(4) Uani 1 1 d . . . . .
H9 H 0.6093 -0.1280 0.7689 0.071 Uiso 1 1 calc R . . . .
C10 C 0.63462(14) -0.05179(5) 0.80694(13) 0.0534(3) Uani 1 1 d . . . . .
H10 H 0.6964 -0.0567 0.8749 0.064 Uiso 1 1 calc R . . . .
C11 C 0.59639(12) -0.00150(4) 0.77130(10) 0.0416(3) Uani 1 1 d . . . . .
C12 C 0.65129(12) 0.04644(4) 0.84014(10) 0.0423(3) Uani 1 1 d . . . . .
C13 C 0.65980(12) 0.09098(4) 0.75991(10) 0.0419(3) Uani 1 1 d . . . . .
H13A H 0.6876 0.1225 0.8022 0.050 Uiso 1 1 calc R . . . .
H13B H 0.7276 0.0826 0.7210 0.050 Uiso 1 1 calc R . . . .
C14 C 0.79210(14) 0.03756(5) 0.91619(12) 0.0543(3) Uani 1 1 d . . . . .
H14A H 0.7879 0.0114 0.9702 0.081 Uiso 1 1 calc GR . . . .
H14B H 0.8250 0.0694 0.9533 0.081 Uiso 1 1 calc GR . . . .
H14C H 0.8515 0.0262 0.8726 0.081 Uiso 1 1 calc GR . . . .
C15 C 0.55566(15) 0.06149(6) 0.91154(12) 0.0554(3) Uani 1 1 d . . . . .
H15A H 0.4670 0.0666 0.8647 0.083 Uiso 1 1 calc GR . . . .
H15B H 0.5863 0.0931 0.9509 0.083 Uiso 1 1 calc GR . . . .
H15C H 0.5538 0.0342 0.9637 0.083 Uiso 1 1 calc GR . . . .
C16 C 0.55023(13) 0.19852(4) 0.68840(11) 0.0443(3) Uani 1 1 d . . . . .
C17 C 0.68011(14) 0.20836(5) 0.68141(12) 0.0528(3) Uani 1 1 d . . . . .
H17 H 0.7226 0.1849 0.6447 0.063 Uiso 1 1 calc R . . . .
C18 C 0.74730(15) 0.25262(5) 0.72828(14) 0.0611(4) Uani 1 1 d . . . . .
H18 H 0.8343 0.2589 0.7226 0.073 Uiso 1 1 calc R . . . .
C19 C 0.68550(18) 0.28755(5) 0.78346(14) 0.0643(4) Uani 1 1 d . . . . .
H19 H 0.7314 0.3169 0.8166 0.077 Uiso 1 1 calc R . . . .
C20 C 0.55572(18) 0.27872(5) 0.78915(14) 0.0665(4) Uani 1 1 d . . . . .
H20 H 0.5133 0.3025 0.8251 0.080 Uiso 1 1 calc R . . . .
C21 C 0.48809(15) 0.23473(5) 0.74170(13) 0.0568(4) Uani 1 1 d . . . . .
H21 H 0.4001 0.2293 0.7454 0.068 Uiso 1 1 calc R . . . .
N2 N -0.07557(11) 0.14941(4) 0.53604(9) 0.0489(3) Uani 1 1 d . . . . .
C22 C -0.12454(14) 0.10325(5) 0.49644(11) 0.0530(3) Uani 1 1 d . . . . .
H22 H -0.1871 0.1025 0.4280 0.064 Uiso 1 1 calc R . . . .
C23 C -0.08865(13) 0.05677(5) 0.55015(11) 0.0480(3) Uani 1 1 d . . . . .
H23 H -0.1273 0.0259 0.5185 0.058 Uiso 1 1 calc R . . . .
C24 C 0.00625(12) 0.05618(4) 0.65265(10) 0.0387(3) Uani 1 1 d . . . . .
C25 C 0.05852(11) 0.10420(4) 0.69683(9) 0.0375(2) Uani 1 1 d . . . . .
C26 C 0.01475(11) 0.14935(4) 0.63574(10) 0.0387(3) Uani 1 1 d . . . . .
C27 C 0.06975(11) 0.20052(4) 0.67956(10) 0.0395(3) Uani 1 1 d . . . . .
C28 C 0.05626(14) 0.24333(5) 0.60843(12) 0.0509(3) Uani 1 1 d . . . . .
H28 H 0.0149 0.2393 0.5334 0.061 Uiso 1 1 calc R . . . .
C29 C 0.10365(16) 0.29153(5) 0.64847(14) 0.0603(4) Uani 1 1 d . . . . .
H29 H 0.0951 0.3197 0.6004 0.072 Uiso 1 1 calc R . . . .
C30 C 0.16389(15) 0.29789(5) 0.75996(14) 0.0583(4) Uani 1 1 d . . . . .
H30 H 0.1947 0.3305 0.7872 0.070 Uiso 1 1 calc R . . . .
C31 C 0.17847(13) 0.25597(5) 0.83111(12) 0.0493(3) Uani 1 1 d . . . . .
H31 H 0.2188 0.2608 0.9061 0.059 Uiso 1 1 calc R . . . .
C32 C 0.13399(12) 0.20655(4) 0.79268(10) 0.0398(3) Uani 1 1 d . . . . .
C33 C 0.14821(13) 0.15996(5) 0.86969(10) 0.0462(3) Uani 1 1 d . . . . .
C34 C 0.16332(13) 0.11032(4) 0.80511(10) 0.0453(3) Uani 1 1 d . . . . .
H34A H 0.2513 0.1105 0.7902 0.054 Uiso 1 1 calc R . . . .
H34B H 0.1591 0.0804 0.8515 0.054 Uiso 1 1 calc R . . . .
C35 C 0.02390(19) 0.15649(6) 0.91524(14) 0.0721(5) Uani 1 1 d . . . . .
H35A H 0.0156 0.1878 0.9548 0.108 Uiso 1 1 calc GR . . . .
H35B H 0.0325 0.1273 0.9646 0.108 Uiso 1 1 calc GR . . . .
H35C H -0.0545 0.1521 0.8549 0.108 Uiso 1 1 calc GR . . . .
C36 C 0.27506(19) 0.16430(6) 0.96612(12) 0.0710(5) Uani 1 1 d . . . . .
H36A H 0.3515 0.1707 0.9371 0.106 Uiso 1 1 calc GR . . . .
H36B H 0.2881 0.1324 1.0076 0.106 Uiso 1 1 calc GR . . . .
H36C H 0.2648 0.1925 1.0138 0.106 Uiso 1 1 calc GR . . . .
C37 C 0.04665(12) 0.00530(4) 0.70747(10) 0.0399(3) Uani 1 1 d . . . . .
C38 C 0.18088(13) -0.00888(5) 0.74545(10) 0.0439(3) Uani 1 1 d . . . . .
H38 H 0.2476 0.0145 0.7393 0.053 Uiso 1 1 calc R . . . .
C39 C 0.21643(15) -0.05733(5) 0.79234(11) 0.0520(3) Uani 1 1 d . . . . .
H39 H 0.3065 -0.0665 0.8164 0.062 Uiso 1 1 calc R . . . .
C40 C 0.11834(17) -0.09201(5) 0.80334(12) 0.0595(4) Uani 1 1 d . . . . .
H40 H 0.1421 -0.1243 0.8362 0.071 Uiso 1 1 calc R . . . .
C41 C -0.01458(17) -0.07866(5) 0.76559(13) 0.0614(4) Uani 1 1 d . . . . .
H41 H -0.0807 -0.1021 0.7728 0.074 Uiso 1 1 calc R . . . .
C42 C -0.05087(14) -0.03069(5) 0.71696(12) 0.0515(3) Uani 1 1 d . . . . .
H42 H -0.1412 -0.0224 0.6904 0.062 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
N1 C1 1.3311(16) . ?
N1 C5 1.3484(16) . ?
C1 C2 1.3789(19) . ?
C2 C3 1.3956(18) . ?
C3 C4 1.4001(15) . ?
C3 C16 1.4885(17) . ?
C4 C5 1.4002(16) . ?
C4 C13 1.5099(16) . ?
C5 C6 1.4784(15) . ?
C6 C7 1.3943(16) . ?
C6 C11 1.4080(17) . ?
C7 C8 1.3799(18) . ?
C8 C9 1.377(2) . ?
C9 C10 1.3843(19) . ?
C10 C11 1.3915(16) . ?
C11 C12 1.5259(16) . ?
C12 C13 1.5371(16) . ?
C12 C14 1.5353(17) . ?
C12 C15 1.5346(18) . ?
C16 C17 1.3858(18) . ?
C16 C21 1.3902(18) . ?
C17 C18 1.3821(19) . ?
C18 C19 1.380(2) . ?
C19 C20 1.375(2) . ?
C20 C21 1.380(2) . ?
N2 C22 1.3342(16) . ?
N2 C26 1.3501(15) . ?
C22 C23 1.3738(18) . ?
C23 C24 1.3980(17) . ?
C24 C25 1.4025(14) . ?
C24 C37 1.4856(16) . ?
C25 C26 1.3987(15) . ?
C25 C34 1.5073(15) . ?
C26 C27 1.4811(15) . ?
C27 C28 1.3978(17) . ?
C27 C32 1.4055(17) . ?
C28 C29 1.3782(18) . ?
C29 C30 1.380(2) . ?
C30 C31 1.3794(19) . ?
C31 C32 1.3937(15) . ?
C32 C33 1.5186(16) . ?
C33 C34 1.5375(16) . ?
C33 C35 1.529(2) . ?
C33 C36 1.5387(18) . ?
C37 C38 1.3917(17) . ?
C37 C42 1.3926(17) . ?
C38 C39 1.3851(17) . ?
C39 C40 1.380(2) . ?
C40 C41 1.374(2) . ?
C41 C42 1.383(2) . ?

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
C1 N1 C5 116.77(11) . . ?
N1 C1 C2 123.98(12) . . ?
C1 C2 C3 119.65(11) . . ?
C2 C3 C4 117.53(11) . . ?
C2 C3 C16 120.38(11) . . ?
C4 C3 C16 122.03(11) . . ?
C3 C4 C13 124.00(10) . . ?
C5 C4 C3 118.34(11) . . ?
C5 C4 C13 117.61(10) . . ?
N1 C5 C4 123.72(11) . . ?
N1 C5 C6 117.05(10) . . ?
C4 C5 C6 119.20(10) . . ?
C7 C6 C5 120.51(11) . . ?
C7 C6 C11 119.80(11) . . ?
C11 C6 C5 119.67(10) . . ?
C8 C7 C6 120.78(13) . . ?
C9 C8 C7 119.72(12) . . ?
C8 C9 C10 120.17(12) . . ?
C9 C10 C11 121.36(13) . . ?
C6 C11 C12 119.39(10) . . ?
C10 C11 C6 118.11(11) . . ?
C10 C11 C12 122.46(11) . . ?
C11 C12 C13 108.08(10) . . ?
C11 C12 C14 112.61(10) . . ?
C11 C12 C15 109.19(10) . . ?
C14 C12 C13 108.15(10) . . ?
C15 C12 C13 109.86(10) . . ?
C15 C12 C14 108.93(11) . . ?
C4 C13 C12 112.52(10) . . ?
C17 C16 C3 122.29(11) . . ?
C17 C16 C21 118.44(12) . . ?
C21 C16 C3 119.26(12) . . ?
C18 C17 C16 120.79(13) . . ?
C19 C18 C17 120.09(14) . . ?
C20 C19 C18 119.67(14) . . ?
C19 C20 C21 120.32(14) . . ?
C20 C21 C16 120.66(14) . . ?
C22 N2 C26 116.55(10) . . ?
N2 C22 C23 124.32(11) . . ?
C22 C23 C24 119.60(11) . . ?
C23 C24 C25 117.32(10) . . ?
C23 C24 C37 118.63(10) . . ?
C25 C24 C37 124.05(10) . . ?
C24 C25 C34 124.04(10) . . ?
C26 C25 C24 118.58(10) . . ?
C26 C25 C34 117.35(9) . . ?
N2 C26 C25 123.61(10) . . ?
N2 C26 C27 116.63(10) . . ?
C25 C26 C27 119.75(10) . . ?
C28 C27 C26 119.91(11) . . ?
C28 C27 C32 119.65(11) . . ?
C32 C27 C26 120.43(10) . . ?
C29 C28 C27 120.63(13) . . ?
C28 C29 C30 119.90(13) . . ?
C31 C30 C29 120.15(12) . . ?
C30 C31 C32 121.25(13) . . ?
C27 C32 C33 119.47(10) . . ?
C31 C32 C27 118.38(11) . . ?
C31 C32 C33 122.10(11) . . ?
C32 C33 C34 109.30(10) . . ?
C32 C33 C35 108.95(11) . . ?
C32 C33 C36 111.28(10) . . ?
C34 C33 C36 106.88(11) . . ?
C35 C33 C34 110.56(11) . . ?
C35 C33 C36 109.86(13) . . ?
C25 C34 C33 114.24(10) . . ?
C38 C37 C24 121.70(11) . . ?
C38 C37 C42 118.21(11) . . ?
C42 C37 C24 120.01(11) . . ?
C39 C38 C37 120.85(12) . . ?
C40 C39 C38 120.07(13) . . ?
C41 C40 C39 119.71(13) . . ?
C40 C41 C42 120.54(13) . . ?
C41 C42 C37 120.60(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 1.721
_oxdiff_exptl_absorpt_empirical_full_min 0.574
####################################################################### 
# 
# 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_zyq-3-crystal
_database_code_depnum_ccdc_archive 'CCDC 2306715'
loop_
_audit_author_name
_audit_author_address
'Ye Wei'
;Southwest University
China
;
_audit_update_record             
;
2023-11-09 deposited with the CCDC.	2024-04-23 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H29 N O2'
_chemical_formula_sum            'C30 H29 N O2'
_chemical_formula_weight         435.54
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C1 H1 N1 O1'
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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.15719(19)
_cell_length_b                   11.2106(2)
_cell_length_c                   27.1349(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2481.40(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7509
_cell_measurement_temperature    291.19(10)
_cell_measurement_theta_max      71.4420
_cell_measurement_theta_min      3.9350
_shelx_estimated_absorpt_T_max   0.845
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            13056
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.727
_diffrn_reflns_theta_min         4.267
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.19(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -19.00   1.00    1.00    --  -35.97 -57.00-120.00   84
  2  ω   -105.00 -17.00   1.00    1.00    --  -35.97 -38.00 -60.00   88
  3  ω     28.00  90.00   1.00    1.00    --   35.97-126.00   0.00   62
  4  ω    -35.00  65.00   1.00    1.00    --   35.97 -19.00 -90.00  100
  5  ω    103.00 176.00   1.00    1.39    --  107.97  77.00-120.00   73
  6  ω    103.00 176.00   1.00    1.39    --  107.97  77.00-180.00   73
  7  ω     39.00 106.00   1.00    1.39    --  107.97 -95.00-120.00   67
  8  ω     40.00 125.00   1.00    1.39    --  107.97 -45.00-120.00   85
  9  ω     38.00 109.00   1.00    1.39    --  107.97-112.00  60.00   71
 10  ω     87.00 178.00   1.00    1.39    --  107.97  30.00  60.00   91
 11  ω   -103.00 -19.00   1.00    1.00    --  -35.97 -57.00  60.00   84
 12  ω   -103.00 -19.00   1.00    1.00    --  -35.97 -57.00 150.00   84
 13  ω    -53.00  31.00   1.00    1.00    --  -35.97  57.00-120.00   84
 14  ω      6.00  75.00   1.00    1.00    --   35.97 -99.00 150.00   69
 15  ω     70.00  95.00   1.00    1.39    --  107.97  15.00 150.00   25
 16  ω     91.00 176.00   1.00    1.39    --  107.97  45.00 -30.00   85
;
_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      0.0004618000
_diffrn_orient_matrix_UB_12      -0.1283914000
_diffrn_orient_matrix_UB_13      0.0201785000
_diffrn_orient_matrix_UB_21      -0.0349503000
_diffrn_orient_matrix_UB_22      -0.0481145000
_diffrn_orient_matrix_UB_23      -0.0521236000
_diffrn_orient_matrix_UB_31      0.1857045000
_diffrn_orient_matrix_UB_32      -0.0087647000
_diffrn_orient_matrix_UB_33      -0.0098516000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.696
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                4280
_reflns_number_total             4632
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         0.188
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Flack x determined using 1574 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.13(18)
_refine_ls_extinction_coef       0.0036(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.057
_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)+(0.0803P)²+0.1720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1460
_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)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C)
;
_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 -0.4424(3) -0.2498(2) -0.22577(8) 0.0707(6) Uani 1 1 d . . . . .
O2 O -0.2427(5) -0.2586(3) -0.28101(11) 0.1258(14) Uani 1 1 d . . . . .
N1 N -0.5715(3) -0.3823(2) -0.08040(10) 0.0667(7) Uani 1 1 d . . . . .
C1 C -0.4001(3) -0.5579(2) -0.08278(9) 0.0526(6) Uani 1 1 d . . . . .
C2 C -0.5292(4) -0.6293(3) -0.06716(13) 0.0708(8) Uani 1 1 d . . . . .
H2 H -0.6344 -0.5975 -0.0654 0.085 Uiso 1 1 calc R . . . .
C3 C -0.5034(5) -0.7471(3) -0.05423(16) 0.0870(11) Uani 1 1 d . . . . .
H3 H -0.5909 -0.7945 -0.0442 0.104 Uiso 1 1 calc R . . . .
C4 C -0.3485(5) -0.7936(3) -0.05621(15) 0.0861(11) Uani 1 1 d . . . . .
H4 H -0.3306 -0.8726 -0.0472 0.103 Uiso 1 1 calc R . . . .
C5 C -0.2191(5) -0.7242(3) -0.07141(12) 0.0702(8) Uani 1 1 d . . . . .
H5 H -0.1146 -0.7572 -0.0727 0.084 Uiso 1 1 calc R . . . .
C6 C -0.2415(3) -0.6047(2) -0.08496(9) 0.0529(6) Uani 1 1 d . . . . .
C7 C -0.0977(3) -0.5255(3) -0.09912(10) 0.0556(6) Uani 1 1 d . . . . .
C8 C 0.0430(4) -0.5964(3) -0.12266(15) 0.0798(10) Uani 1 1 d . . . . .
H8A H 0.0013 -0.6432 -0.1495 0.120 Uiso 1 1 calc GR . . . .
H8B H 0.0910 -0.6482 -0.0985 0.120 Uiso 1 1 calc GR . . . .
H8C H 0.1247 -0.5421 -0.1347 0.120 Uiso 1 1 calc GR . . . .
C9 C -0.0347(4) -0.4628(3) -0.05267(13) 0.0780(10) Uani 1 1 d . . . . .
H9A H 0.0514 -0.4084 -0.0614 0.117 Uiso 1 1 calc GR . . . .
H9B H 0.0068 -0.5211 -0.0300 0.117 Uiso 1 1 calc GR . . . .
H9C H -0.1229 -0.4195 -0.0375 0.117 Uiso 1 1 calc GR . . . .
C10 C -0.1567(3) -0.4321(2) -0.13653(10) 0.0537(6) Uani 1 1 d . . . . .
H10A H -0.0698 -0.3745 -0.1419 0.064 Uiso 1 1 calc R . . . .
H10B H -0.1784 -0.4714 -0.1677 0.064 Uiso 1 1 calc R . . . .
C11 C -0.3082(3) -0.3675(2) -0.12035(9) 0.0475(5) Uani 1 1 d . . . . .
C12 C -0.4301(3) -0.4308(2) -0.09518(9) 0.0511(6) Uani 1 1 d . . . . .
C13 C -0.5946(4) -0.2670(3) -0.09015(13) 0.0739(9) Uani 1 1 d . . . . .
H13 H -0.6927 -0.2322 -0.0803 0.089 Uiso 1 1 calc R . . . .
C14 C -0.4820(4) -0.1969(3) -0.11387(13) 0.0676(8) Uani 1 1 d . . . . .
H14 H -0.5034 -0.1165 -0.1192 0.081 Uiso 1 1 calc R . . . .
C15 C -0.3361(3) -0.2465(2) -0.12991(9) 0.0516(6) Uani 1 1 d . . . . .
C16 C -0.2097(3) -0.1710(2) -0.15431(10) 0.0523(6) Uani 1 1 d . . . . .
C17 C -0.1012(4) -0.1047(2) -0.12355(11) 0.0570(6) Uani 1 1 d . . . . .
C18 C -0.1086(5) -0.1119(3) -0.07151(12) 0.0737(9) Uani 1 1 d . . . . .
H18 H -0.1857 -0.1616 -0.0568 0.088 Uiso 1 1 calc R . . . .
C19 C -0.0053(5) -0.0476(3) -0.04277(15) 0.0908(12) Uani 1 1 d . . . . .
H19 H -0.0117 -0.0542 -0.0087 0.109 Uiso 1 1 calc R . . . .
C20 C 0.1101(6) 0.0279(4) -0.06380(18) 0.0975(12) Uani 1 1 d . . . . .
H20 H 0.1797 0.0718 -0.0436 0.117 Uiso 1 1 calc R . . . .
C21 C 0.1222(4) 0.0382(3) -0.11316(17) 0.0843(10) Uani 1 1 d . . . . .
H21 H 0.1994 0.0897 -0.1267 0.101 Uiso 1 1 calc R . . . .
C22 C 0.0187(4) -0.0284(3) -0.14458(13) 0.0644(7) Uani 1 1 d . . . . .
C23 C 0.0304(4) -0.0231(3) -0.19678(13) 0.0707(8) Uani 1 1 d . . . . .
H23 H 0.1064 0.0276 -0.2114 0.085 Uiso 1 1 calc R . . . .
C24 C -0.0672(4) -0.0906(3) -0.22517(11) 0.0653(8) Uani 1 1 d . . . . .
H24 H -0.0535 -0.0884 -0.2592 0.078 Uiso 1 1 calc R . . . .
C25 C -0.1898(4) -0.1648(2) -0.20511(10) 0.0549(6) Uani 1 1 d . . . . .
C26 C -0.2940(4) -0.2300(2) -0.24134(11) 0.0618(7) Uani 1 1 d . . . . .
C27 C -0.5693(5) -0.3152(3) -0.25459(13) 0.0750(9) Uani 1 1 d . . . . .
C28 C -0.6141(11) -0.2416(6) -0.2977(3) 0.185(4) Uani 1 1 d . . . . .
H28A H -0.6570 -0.1665 -0.2867 0.277 Uiso 1 1 calc GR . . . .
H28B H -0.6958 -0.2824 -0.3168 0.277 Uiso 1 1 calc GR . . . .
H28C H -0.5186 -0.2282 -0.3177 0.277 Uiso 1 1 calc GR . . . .
C29 C -0.7094(6) -0.3205(7) -0.2198(2) 0.159(3) Uani 1 1 d . . . . .
H29A H -0.6922 -0.3840 -0.1966 0.238 Uiso 1 1 calc GR . . . .
H29B H -0.8088 -0.3346 -0.2377 0.238 Uiso 1 1 calc GR . . . .
H29C H -0.7177 -0.2461 -0.2024 0.238 Uiso 1 1 calc GR . . . .
C30 C -0.5085(7) -0.4341(4) -0.2686(4) 0.182(4) Uani 1 1 d . . . . .
H30A H -0.4121 -0.4257 -0.2886 0.273 Uiso 1 1 calc GR . . . .
H30B H -0.5916 -0.4755 -0.2870 0.273 Uiso 1 1 calc GR . . . .
H30C H -0.4821 -0.4787 -0.2395 0.273 Uiso 1 1 calc GR . . . .


_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 C26 1.301(4) . ?
O1 C27 1.490(4) . ?
O2 C26 1.199(4) . ?
N1 C12 1.337(4) . ?
N1 C13 1.332(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.397(4) . ?
C1 C12 1.484(4) . ?
C2 C3 1.383(5) . ?
C3 C4 1.368(6) . ?
C4 C5 1.374(5) . ?
C5 C6 1.401(4) . ?
C6 C7 1.521(4) . ?
C7 C8 1.535(4) . ?
C7 C9 1.532(4) . ?
C7 C10 1.535(4) . ?
C10 C11 1.499(3) . ?
C11 C12 1.400(3) . ?
C11 C15 1.400(3) . ?
C13 C14 1.369(4) . ?
C14 C15 1.384(4) . ?
C15 C16 1.489(4) . ?
C16 C17 1.425(4) . ?
C16 C25 1.390(4) . ?
C17 C18 1.416(4) . ?
C17 C22 1.419(4) . ?
C18 C19 1.356(5) . ?
C19 C20 1.388(5) . ?
C20 C21 1.348(6) . ?
C21 C22 1.413(5) . ?
C22 C23 1.421(5) . ?
C23 C24 1.342(5) . ?
C24 C25 1.410(4) . ?
C25 C26 1.491(4) . ?
C27 C28 1.478(7) . ?
C27 C29 1.484(7) . ?
C27 C30 1.472(6) . ?

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
C26 O1 C27 124.0(3) . . ?
C13 N1 C12 117.2(3) . . ?
C2 C1 C6 119.9(3) . . ?
C2 C1 C12 119.8(3) . . ?
C6 C1 C12 120.3(2) . . ?
C3 C2 C1 120.8(3) . . ?
C4 C3 C2 119.6(3) . . ?
C3 C4 C5 120.4(3) . . ?
C4 C5 C6 121.3(3) . . ?
C1 C6 C5 118.0(3) . . ?
C1 C6 C7 120.4(2) . . ?
C5 C6 C7 121.6(3) . . ?
C6 C7 C8 112.3(2) . . ?
C6 C7 C9 108.6(2) . . ?
C6 C7 C10 108.8(2) . . ?
C8 C7 C10 108.2(2) . . ?
C9 C7 C8 109.2(3) . . ?
C9 C7 C10 109.6(3) . . ?
C11 C10 C7 113.2(2) . . ?
C12 C11 C10 118.9(2) . . ?
C12 C11 C15 117.8(2) . . ?
C15 C11 C10 123.2(2) . . ?
N1 C12 C1 117.7(2) . . ?
N1 C12 C11 123.6(2) . . ?
C11 C12 C1 118.7(2) . . ?
N1 C13 C14 123.7(3) . . ?
C13 C14 C15 119.7(3) . . ?
C11 C15 C16 121.4(2) . . ?
C14 C15 C11 118.0(2) . . ?
C14 C15 C16 120.5(2) . . ?
C17 C16 C15 117.8(2) . . ?
C25 C16 C15 123.4(2) . . ?
C25 C16 C17 118.8(2) . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 C22 117.7(3) . . ?
C22 C17 C16 120.4(3) . . ?
C19 C18 C17 121.1(3) . . ?
C18 C19 C20 120.6(4) . . ?
C21 C20 C19 120.7(4) . . ?
C20 C21 C22 120.7(4) . . ?
C17 C22 C23 118.2(3) . . ?
C21 C22 C17 119.2(3) . . ?
C21 C22 C23 122.6(3) . . ?
C24 C23 C22 120.6(3) . . ?
C23 C24 C25 122.1(3) . . ?
C16 C25 C24 119.7(3) . . ?
C16 C25 C26 124.3(3) . . ?
C24 C25 C26 116.0(3) . . ?
O1 C26 C25 113.5(3) . . ?
O2 C26 O1 124.8(3) . . ?
O2 C26 C25 121.6(3) . . ?
C28 C27 O1 108.2(3) . . ?
C28 C27 C29 109.6(6) . . ?
C29 C27 O1 102.7(3) . . ?
C30 C27 O1 110.4(4) . . ?
C30 C27 C28 112.6(6) . . ?
C30 C27 C29 112.9(5) . . ?

_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 27.136
_oxdiff_exptl_absorpt_empirical_full_min 0.372
