# 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_wangweifeng-tyq_0419_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2brnpg
_database_code_depnum_ccdc_archive 'CCDC 2167696'
loop_
_audit_author_name
_audit_author_address
'jinliang Lu'
;Wuyi University
China
;
_audit_update_record             
;
2022-04-20 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;
_audit_creation_date             2022-04-20
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H17 N O)'
_chemical_formula_sum            'C36 H34 N2 O2'
_chemical_formula_weight         526.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.87410(10)
_cell_length_b                   38.6321(5)
_cell_length_c                   9.56670(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.1700(10)
_cell_angle_gamma                90
_cell_volume                     2910.11(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24677
_cell_measurement_temperature    274(2)
_cell_measurement_theta_max      77.2240
_cell_measurement_theta_min      2.3150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            41315
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.356
_diffrn_reflns_theta_min         2.287
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      274(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_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    -26.00  11.00   0.50    0.05    --   47.57 -19.00   0.00   74
  2  ω     35.00  81.00   0.50    0.10    --  107.75 -77.00 150.00   92
  3  ω     37.00  63.00   0.50    0.10    --  107.75 -57.00  60.00   52
  4  ω     38.00  63.00   0.50    0.10    --  107.75 -57.00-180.00   50
  5  ω   -140.00 -88.00   0.50    0.10    -- -100.00 -37.00-150.00  104
  6  ω   -128.00 -80.00   0.50    0.10    -- -100.00 -69.00 -12.00   96
  7  ω   -170.00-135.00   0.50    0.10    -- -100.00 -69.00 -12.00   70
  8  ω   -129.00 -58.00   0.50    0.10    -- -100.00-166.00 -40.00  142
  9  ω   -116.00 -38.00   0.50    0.05    --  -47.57 -53.00 179.00  156
 10  ω    -63.00 -38.00   0.50    0.10    -- -100.00  53.00 -35.00   50
 11  ω    -53.00 -28.00   0.50    0.10    -- -100.00  57.00 -30.00   50
 12  ω    -68.00 -37.00   0.50    0.10    -- -100.00  57.00  60.00   62
 13  ω    -89.00 -59.00   0.50    0.05    --  -47.57 125.00 120.00   60
 14  ω    -56.00 -30.00   0.50    0.05    --  -47.57 125.00 120.00   52
 15  ω     36.00  61.00   0.50    0.10    --  107.75 -69.00 -12.00   50
 16  ω    -26.00   0.00   0.50    0.05    --   47.57 -19.00 -30.00   52
 17  ω    -23.00  18.00   0.50    0.05    --   47.57 -19.00  30.00   82
 18  ω    -67.00 -38.00   0.50    0.10    -- -100.00  57.00 120.00   58
 19  ω    -59.00 -29.00   0.50    0.10    -- -100.00  57.00  90.00   60
 20  ω   -109.00 -56.00   0.50    0.10    -- -100.00  77.00-150.00  106
 21  ω     71.00  97.00   0.50    0.10    --  107.75 -77.00   0.00   52
 22  ω     36.00  61.00   0.50    0.10    --  107.75 -57.00-120.00   50
 23  ω     98.00 157.00   0.50    0.10    --  107.75  37.00 120.00  118
 24  ω    137.00 172.00   0.50    0.10    --  107.75  57.00 150.00   70
 25  ω     78.00 103.00   0.50    0.10    --  107.75 -77.00-120.00   50
 26  ω     35.00  61.00   0.50    0.10    --  107.75 -77.00-120.00   52
 27  ω    107.00 132.00   0.50    0.10    --  107.75  57.00 150.00   50
 28  ω    138.00 163.00   0.50    0.10    --  107.75  19.00  60.00   50
 29  ω    108.00 134.00   0.50    0.10    --  107.75  19.00  60.00   52
 30  ω   -131.00-105.00   0.50    0.10    -- -100.00 166.00 -18.00   52
 31  ω    -92.00 -23.00   0.50    0.05    --  -47.57 125.00 -30.00  138
 32  ω     -8.00  20.00   0.50    0.05    --  -47.57  19.00 -90.00   56
 33  ω   -103.00 -77.00   0.50    0.05    --  -47.57 166.00 -18.00   52
 34  ω    -56.00 -27.00   0.50    0.05    --  -47.57 125.00 -90.00   58
 35  ω    -94.00 -68.00   0.50    0.05    --  -47.57 125.00 -90.00   52
 36  ω    -12.00  38.00   0.50    0.05    --   47.57 -37.00-120.00  100
 37  ω     -4.00  22.00   0.50    0.05    --   47.57 -19.00-180.00   52
 38  ω    -62.00 -28.00   0.50    0.10    -- -100.00 125.00 150.00   68
 39  ω   -104.00 -76.00   0.50    0.10    -- -100.00 125.00 -60.00   56
 40  ω   -108.00 -66.00   0.50    0.10    -- -100.00  77.00  90.00   84
 41  ω   -169.00-143.00   0.50    0.10    -- -100.00 -37.00-120.00   52
 42  ω   -123.00 -89.00   0.50    0.10    -- -100.00 -37.00-120.00   68
 43  ω    -61.00 -27.00   0.50    0.10    -- -100.00 107.00 143.74   68
 44  ω    -90.00 -64.00   0.50    0.10    -- -100.00 125.00 150.00   52
 45  ω   -107.00 -80.00   0.50    0.10    -- -100.00 107.00 143.74   54
 46  ω    -69.00 -27.00   0.50    0.10    -- -100.00 125.00 -60.00   84
 47  ω    -72.00 -38.00   0.50    0.10    -- -100.00 109.00 -58.80   68
 48  ω   -108.00 -82.00   0.50    0.10    -- -100.00 109.00 -58.80   52
 49  ω   -111.00 -59.00   0.50    0.10    -- -100.00 125.00  90.00  104
 50  ω   -145.00-119.00   0.50    0.10    -- -100.00 -57.00 120.00   52
 51  ω     61.00 110.00   0.50    0.10    --  107.75-125.00-120.00   98
 52  ω    142.00 173.00   0.50    0.10    --  107.75  37.00-120.00   62
 53  ω     96.00 134.00   0.50    0.10    --  107.75  19.00 -30.00   76
 54  ω     35.00  60.00   0.50    0.10    --  107.75 -57.00  60.00   50
 55  ω    133.00 159.00   0.50    0.10    --  107.75  37.00 150.00   52
 56  ω     96.00 124.00   0.50    0.10    --  107.75  37.00 150.00   56
 57  ω     56.00  82.00   0.50    0.10    --  107.75 -99.00  90.00   52
 58  ω     87.00 112.00   0.50    0.10    --  107.75-125.00  60.00   50
 59  ω     45.00 105.00   0.50    0.10    --  107.75 -99.00-120.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0397913000
_diffrn_orient_matrix_UB_12      -0.0343392000
_diffrn_orient_matrix_UB_13      -0.0749447000
_diffrn_orient_matrix_UB_21      0.1212055000
_diffrn_orient_matrix_UB_22      0.0192165000
_diffrn_orient_matrix_UB_23      -0.0995107000
_diffrn_orient_matrix_UB_31      0.1483309000
_diffrn_orient_matrix_UB_32      -0.0064746000
_diffrn_orient_matrix_UB_33      0.1020446000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5261
_reflns_number_total             6009
_reflns_odcompleteness_completeness 99.92
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0541P)²+0.8696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1342
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C6(H6), C8(H8), C12(H12), C15(H15), C16(H16),
 C19(H19), C25(H25), C27(H27), C31(H31), C35(H35), C36(H36), N2(H2A), C13(H13),
 C14(H14), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C28(H28), C29(H29), C32(H32), C33(H33)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.14979(16) 0.75525(3) 0.46450(15) 0.0641(4) Uani 1 1 d . . . . .
N1 N 0.31795(16) 0.77855(3) 0.63495(14) 0.0457(3) Uani 1 1 d . . . . .
H1 H 0.388676 0.772982 0.699825 0.055 Uiso 1 1 calc R . . . .
C1 C 0.29395(17) 0.81427(4) 0.61418(15) 0.0394(3) Uani 1 1 d . . . . .
C2 C 0.20982(18) 0.82843(4) 0.49942(15) 0.0446(3) Uani 1 1 d . . . . .
H2 H 0.168796 0.814157 0.428708 0.053 Uiso 1 1 calc R . . . .
C3 C 0.18774(19) 0.86390(4) 0.49142(16) 0.0459(3) Uani 1 1 d . . . . .
H3 H 0.130722 0.873041 0.414571 0.055 Uiso 1 1 calc R . . . .
C4 C 0.24414(19) 0.58974(4) 0.57971(15) 0.0441(3) Uani 1 1 d . . . . .
C6 C 0.35861(19) 0.83649(4) 0.71559(16) 0.0454(3) Uani 1 1 d . . . . .
H6 H 0.418375 0.827484 0.791287 0.054 Uiso 1 1 calc R . . . .
C7 C 0.24707(18) 0.88629(4) 0.59314(16) 0.0436(3) Uani 1 1 d . . . . .
C8 C 0.1979(2) 0.62589(4) 0.55642(16) 0.0473(3) Uani 1 1 d . . . . .
H8 H 0.112630 0.629859 0.490922 0.057 Uiso 1 1 calc R . . . .
C10 C 0.24418(19) 0.75168(4) 0.56605(17) 0.0462(3) Uani 1 1 d . . . . .
C12 C 0.26331(19) 0.65390(4) 0.61769(16) 0.0455(3) Uani 1 1 d . . . . .
H12 H 0.339278 0.650964 0.691362 0.055 Uiso 1 1 calc R . . . .
C15 C 0.33495(19) 0.87170(4) 0.70493(16) 0.0472(3) Uani 1 1 d . . . . .
H15 H 0.378771 0.886085 0.774134 0.057 Uiso 1 1 calc R . . . .
C16 C 0.3508(2) 0.57897(4) 0.68792(17) 0.0507(4) Uani 1 1 d . . . . .
H16 H 0.391554 0.595143 0.751742 0.061 Uiso 1 1 calc R . . . .
C19 C 0.2209(2) 0.68849(4) 0.57426(17) 0.0482(3) Uani 1 1 d . . . . .
H19 H 0.138095 0.690800 0.505325 0.058 Uiso 1 1 calc R . . . .
C25 C 0.2895(2) 0.71745(4) 0.62393(17) 0.0481(4) Uani 1 1 d . . . . .
H25 H 0.367696 0.716129 0.696745 0.058 Uiso 1 1 calc R . . . .
C27 C 0.1847(2) 0.56463(5) 0.48726(19) 0.0589(4) Uani 1 1 d . . . . .
H27 H 0.112032 0.571060 0.414972 0.071 Uiso 1 1 calc R . . . .
C30 C 0.2148(2) 0.92467(4) 0.5839(2) 0.0584(4) Uani 1 1 d . . . . .
H30A H 0.256116 0.933239 0.496144 0.088 Uiso 1 1 calc GR . . . .
H30B H 0.272737 0.936206 0.659040 0.088 Uiso 1 1 calc GR . . . .
H30C H 0.095083 0.929009 0.590584 0.088 Uiso 1 1 calc GR . . . .
C31 C 0.3968(2) 0.54466(4) 0.7017(2) 0.0627(4) Uani 1 1 d . . . . .
H31 H 0.467838 0.537945 0.774621 0.075 Uiso 1 1 calc R . . . .
C35 C 0.2317(3) 0.53033(5) 0.5010(2) 0.0730(6) Uani 1 1 d . . . . .
H35 H 0.191425 0.513962 0.437816 0.088 Uiso 1 1 calc R . . . .
C36 C 0.3382(3) 0.52032(5) 0.6082(2) 0.0698(5) Uani 1 1 d . . . . .
H36 H 0.370284 0.497262 0.617360 0.084 Uiso 1 1 calc R . . . .
O2 O 0.56486(14) 0.76026(3) 0.85551(15) 0.0608(3) Uani 1 1 d . . . . .
N2 N 0.83816(17) 0.77827(3) 0.85378(17) 0.0549(4) Uani 1 1 d . . . . .
H2A H 0.942378 0.771728 0.848912 0.066 Uiso 1 1 calc R . . . .
C5 C 0.80518(18) 0.81440(4) 0.86549(17) 0.0444(3) Uani 1 1 d . . . . .
C9 C 0.74741(19) 0.88561(4) 0.88721(16) 0.0456(3) Uani 1 1 d . . . . .
C11 C 0.73710(19) 0.59180(4) 0.90392(16) 0.0460(3) Uani 1 1 d . . . . .
C13 C 0.8655(2) 0.83666(4) 0.76476(18) 0.0515(4) Uani 1 1 d . . . . .
H13 H 0.925586 0.828028 0.688830 0.062 Uiso 1 1 calc R . . . .
C14 C 0.6872(2) 0.86277(4) 0.98738(17) 0.0507(4) Uani 1 1 d . . . . .
H14 H 0.626583 0.871380 1.063060 0.061 Uiso 1 1 calc R . . . .
C17 C 0.7558(2) 0.65523(4) 0.85781(17) 0.0482(4) Uani 1 1 d . . . . .
H17 H 0.853450 0.651594 0.805388 0.058 Uiso 1 1 calc R . . . .
C18 C 0.71723(19) 0.75368(4) 0.84982(17) 0.0471(3) Uani 1 1 d . . . . .
C20 C 0.7150(2) 0.82764(4) 0.97758(17) 0.0508(4) Uani 1 1 d . . . . .
H20 H 0.673330 0.812849 1.046064 0.061 Uiso 1 1 calc R . . . .
C21 C 0.8367(2) 0.87187(4) 0.77651(18) 0.0522(4) Uani 1 1 d . . . . .
H21 H 0.878658 0.886638 0.708049 0.063 Uiso 1 1 calc R . . . .
C22 C 0.6951(2) 0.69039(4) 0.87304(17) 0.0493(4) Uani 1 1 d . . . . .
H22 H 0.588105 0.693777 0.911634 0.059 Uiso 1 1 calc R . . . .
C23 C 0.6803(2) 0.62782(4) 0.91424(17) 0.0494(4) Uani 1 1 d . . . . .
H23 H 0.581930 0.631914 0.965203 0.059 Uiso 1 1 calc R . . . .
C24 C 0.8482(2) 0.58031(4) 0.80061(18) 0.0515(4) Uani 1 1 d . . . . .
H24 H 0.888459 0.595862 0.734313 0.062 Uiso 1 1 calc R . . . .
C26 C 0.6790(2) 0.56765(5) 1.0006(2) 0.0605(4) Uani 1 1 d . . . . .
H26 H 0.603741 0.574590 1.069876 0.073 Uiso 1 1 calc R . . . .
C28 C 0.7833(2) 0.71804(4) 0.83512(19) 0.0525(4) Uani 1 1 d . . . . .
H28 H 0.891162 0.714903 0.797770 0.063 Uiso 1 1 calc R . . . .
C29 C 0.8992(2) 0.54616(5) 0.7955(2) 0.0626(5) Uani 1 1 d . . . . .
H29 H 0.973346 0.538919 0.725867 0.075 Uiso 1 1 calc R . . . .
C32 C 0.8411(3) 0.52277(5) 0.8925(2) 0.0697(5) Uani 1 1 d . . . . .
H32 H 0.875920 0.499783 0.888643 0.084 Uiso 1 1 calc R . . . .
C33 C 0.7313(3) 0.53354(5) 0.9952(2) 0.0730(6) Uani 1 1 d . . . . .
H33 H 0.692161 0.517811 1.061298 0.088 Uiso 1 1 calc R . . . .
C34 C 0.7131(2) 0.92388(4) 0.8996(2) 0.0631(5) Uani 1 1 d . . . . .
H34A H 0.592936 0.927934 0.895371 0.095 Uiso 1 1 calc GR . . . .
H34B H 0.767703 0.935866 0.824138 0.095 Uiso 1 1 calc GR . . . .
H34C H 0.756923 0.932215 0.987074 0.095 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 C10 1.2292(19) . ?
N1 C1 1.4068(18) . ?
N1 C10 1.3592(19) . ?
C1 C2 1.393(2) . ?
C1 C6 1.391(2) . ?
C2 C3 1.383(2) . ?
C3 C7 1.382(2) . ?
C4 C8 1.460(2) . ?
C4 C16 1.395(2) . ?
C4 C27 1.393(2) . ?
C6 C15 1.377(2) . ?
C7 C15 1.391(2) . ?
C7 C30 1.507(2) . ?
C8 C12 1.333(2) . ?
C10 C25 1.477(2) . ?
C12 C19 1.438(2) . ?
C16 C31 1.380(2) . ?
C19 C25 1.330(2) . ?
C27 C35 1.382(3) . ?
C31 C36 1.376(3) . ?
C35 C36 1.378(3) . ?
O2 C18 1.2277(19) . ?
N2 C5 1.4244(19) . ?
N2 C18 1.346(2) . ?
C5 C13 1.377(2) . ?
C5 C20 1.386(2) . ?
C9 C14 1.387(2) . ?
C9 C21 1.379(2) . ?
C9 C34 1.508(2) . ?
C11 C23 1.465(2) . ?
C11 C24 1.394(2) . ?
C11 C26 1.392(2) . ?
C13 C21 1.383(2) . ?
C14 C20 1.378(2) . ?
C17 C22 1.447(2) . ?
C17 C23 1.330(2) . ?
C18 C28 1.479(2) . ?
C22 C28 1.326(2) . ?
C24 C29 1.380(2) . ?
C26 C33 1.382(3) . ?
C29 C32 1.374(3) . ?
C32 C33 1.376(3) . ?

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
C10 N1 C1 128.59(12) . . ?
C2 C1 N1 124.06(13) . . ?
C6 C1 N1 117.27(12) . . ?
C6 C1 C2 118.67(13) . . ?
C3 C2 C1 119.49(13) . . ?
C7 C3 C2 122.60(13) . . ?
C16 C4 C8 123.23(14) . . ?
C27 C4 C8 119.09(14) . . ?
C27 C4 C16 117.64(15) . . ?
C15 C6 C1 120.59(13) . . ?
C3 C7 C15 116.99(13) . . ?
C3 C7 C30 121.19(14) . . ?
C15 C7 C30 121.81(14) . . ?
C12 C8 C4 127.84(14) . . ?
O1 C10 N1 123.65(14) . . ?
O1 C10 C25 122.79(14) . . ?
N1 C10 C25 113.56(13) . . ?
C8 C12 C19 122.54(14) . . ?
C6 C15 C7 121.61(14) . . ?
C31 C16 C4 120.97(16) . . ?
C25 C19 C12 125.78(15) . . ?
C19 C25 C10 121.47(14) . . ?
C35 C27 C4 121.19(17) . . ?
C36 C31 C16 120.45(18) . . ?
C36 C35 C27 120.14(17) . . ?
C31 C36 C35 119.60(17) . . ?
C18 N2 C5 124.40(13) . . ?
C13 C5 N2 119.58(15) . . ?
C13 C5 C20 119.31(14) . . ?
C20 C5 N2 121.10(14) . . ?
C14 C9 C34 120.53(16) . . ?
C21 C9 C14 117.49(14) . . ?
C21 C9 C34 121.97(15) . . ?
C24 C11 C23 122.85(15) . . ?
C26 C11 C23 119.40(16) . . ?
C26 C11 C24 117.75(15) . . ?
C5 C13 C21 120.01(15) . . ?
C20 C14 C9 121.66(15) . . ?
C23 C17 C22 123.94(16) . . ?
O2 C18 N2 122.97(14) . . ?
O2 C18 C28 122.77(14) . . ?
N2 C18 C28 114.24(14) . . ?
C14 C20 C5 119.87(15) . . ?
C9 C21 C13 121.65(15) . . ?
C28 C22 C17 123.72(16) . . ?
C17 C23 C11 126.31(16) . . ?
C29 C24 C11 120.85(17) . . ?
C33 C26 C11 121.07(19) . . ?
C22 C28 C18 122.63(16) . . ?
C32 C29 C24 120.47(19) . . ?
C29 C32 C33 119.65(18) . . ?
C32 C33 C26 120.20(18) . . ?

_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 2.585
_oxdiff_exptl_absorpt_empirical_full_min 0.387
