# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_50
_database_code_depnum_ccdc_archive 'CCDC 2144355'
loop_
_audit_author_name
_audit_author_address
'Jian-Bin Lin '
;MEMORIAL UNIVERSITY
Canada
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-05-17 downloaded from the CCDC.
;
_audit_creation_date             2020-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
(Z)-2-phenyl-3-(7-tert-butyl-1,3-diphenylpyren-5-yl)acrylonitrile
_chemical_formula_moiety         'C41 H31 N'
_chemical_formula_sum            'C41 H31 N'
_chemical_formula_weight         537.67
_chemical_melting_point          419--420
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                   14.3989(2)
_cell_length_b                   11.5155(2)
_cell_length_c                   17.4968(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.1600(10)
_cell_angle_gamma                90
_cell_volume                     2846.29(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11282
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5390
_cell_measurement_theta_min      3.6470
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90608
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36310
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.293
_diffrn_reflns_theta_min         3.647
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  28.00   0.50    1.17    --  -47.95  19.00 -60.00   88
  2  ω    -16.00  28.00   0.50    1.17    --  -47.95  19.00-180.00   88
  3  ω    -13.00  79.00   0.50    1.17    --   47.95 -94.00 -70.00  184
  4  ω     35.00 106.00   0.50    4.68    --  107.75 -94.00 -70.00  142
  5  ω     35.00  79.00   0.50    4.68    --  107.75 -61.00 -60.00   88
  6  ω     35.00 106.00   0.50    4.68    --  107.75 -94.00   0.00  142
  7  ω     35.00  79.00   0.50    4.68    --  107.75 -61.00 120.00   88
  8  ω     35.00  79.00   0.50    4.68    --  107.75 -61.00 150.00   88
  9  ω     35.00 106.00   0.50    4.68    --  107.75 -94.00  90.00  142
 10  ω     94.00 178.00   0.50    4.68    --  107.75  15.00 -60.00  168
 11  ω    105.00 178.00   0.50    4.68    --  107.75  94.00  40.00  146
 12  ω     95.00 178.00   0.50    4.68    --  107.75  30.00 120.00  166
 13  ω     94.00 178.00   0.50    4.68    --  107.75  15.00  30.00  168
 14  ω     95.00 178.00   0.50    4.68    --  107.75  30.00-150.00  166
 15  ω     35.00  79.00   0.50    4.68    --  107.75 -61.00   0.00   88
 16  ω     35.00  79.00   0.50    4.68    --  107.75 -61.00  30.00   88
 17  ω     35.00  79.00   0.50    4.68    --  107.75 -61.00 -30.00   88
 18  ω     35.00  79.00   0.50    4.68    --  107.75 -61.00 -90.00   88
 19  ω     35.00  79.00   0.50    4.68    --  107.75 -61.00-150.00   88
 20  ω     35.00  79.00   0.50    4.68    --  107.75 -61.00-180.00   88
 21  ω     35.00 106.00   0.50    4.68    --  107.75 -94.00 -90.00  142
 22  ω     35.00 112.00   0.50    4.68    --  107.75-125.00  30.00  154
 23  ω     35.00  79.00   0.50    4.68    --  107.75 -61.00  90.00   88
 24  ω     25.00  85.00   0.50    1.17    --   47.95  77.00 150.00  120
 25  ω    -34.00  25.00   0.50    1.17    --  -47.95  37.00 150.00  118
 26  ω    -79.00  25.00   0.50    1.17    --  -47.95  94.00  40.00  208
 27  ω    -80.00 -13.00   0.50    4.68    --  -86.25  94.00  40.00  134
 28  ω   -159.00 -83.00   0.50    4.68    --  -86.25 -94.00 -70.00  152
 29  ω   -120.00 -73.00   0.50    1.17    --  -47.95-125.00   0.00   94
 30  ω   -120.00 -73.00   0.50    1.17    --  -47.95-125.00  90.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0473863000
_diffrn_orient_matrix_UB_12      -0.1200005000
_diffrn_orient_matrix_UB_13      -0.0145366000
_diffrn_orient_matrix_UB_21      -0.0677995000
_diffrn_orient_matrix_UB_22      0.0314468000
_diffrn_orient_matrix_UB_23      0.0550231000
_diffrn_orient_matrix_UB_31      -0.0711015000
_diffrn_orient_matrix_UB_32      0.0499832000
_diffrn_orient_matrix_UB_33      -0.0693966000
_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_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5045
_reflns_number_total             5968
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0421
_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)+(0.0473P)²+1.1284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1054
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C9(H9), C11(H11), C13(H13), C17(H17), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
2.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_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
N1 N 0.71539(9) 0.47195(11) 0.18472(7) 0.0267(3) Uani 1 1 d . . . . .
C1 C 0.66064(9) 0.61584(11) 0.36787(7) 0.0173(3) Uani 1 1 d . . . . .
C2 C 0.60696(9) 0.51849(12) 0.34897(7) 0.0176(3) Uani 1 1 d . . . . .
H2 H 0.579764 0.505382 0.295740 0.021 Uiso 1 1 calc R U . . .
C3 C 0.58964(8) 0.43544(11) 0.40512(7) 0.0166(3) Uani 1 1 d . . . . .
C4 C 0.53963(9) 0.33145(12) 0.38367(7) 0.0178(3) Uani 1 1 d . . . . .
C5 C 0.52362(9) 0.25546(12) 0.44144(7) 0.0187(3) Uani 1 1 d . . . . .
H5 H 0.489570 0.185863 0.426315 0.022 Uiso 1 1 calc R U . . .
C6 C 0.55541(9) 0.27689(11) 0.52084(7) 0.0178(3) Uani 1 1 d . . . . .
C7 C 0.60323(8) 0.38220(11) 0.54397(7) 0.0166(2) Uani 1 1 d . . . . .
C8 C 0.63325(9) 0.41610(12) 0.62408(7) 0.0187(3) Uani 1 1 d . . . . .
H8 H 0.616049 0.369298 0.663842 0.022 Uiso 1 1 calc R U . . .
C9 C 0.68538(9) 0.51298(12) 0.64417(7) 0.0184(3) Uani 1 1 d . . . . .
H9 H 0.704466 0.532077 0.697737 0.022 Uiso 1 1 calc R U . . .
C10 C 0.71260(9) 0.58768(11) 0.58660(7) 0.0172(3) Uani 1 1 d . . . . .
C11 C 0.77086(9) 0.68500(12) 0.60713(7) 0.0184(3) Uani 1 1 d . . . . .
H11 H 0.794047 0.700659 0.660737 0.022 Uiso 1 1 calc R U . . .
C12 C 0.79577(9) 0.75914(11) 0.55184(7) 0.0175(3) Uani 1 1 d . . . . .
C13 C 0.76005(9) 0.73420(11) 0.47297(7) 0.0175(3) Uani 1 1 d . . . . .
H13 H 0.776771 0.783601 0.434291 0.021 Uiso 1 1 calc R U . . .
C14 C 0.70084(8) 0.63939(11) 0.44940(7) 0.0164(3) Uani 1 1 d . . . . .
C15 C 0.67726(8) 0.56287(11) 0.50688(7) 0.0161(2) Uani 1 1 d . . . . .
C16 C 0.62231(8) 0.46028(11) 0.48549(7) 0.0159(2) Uani 1 1 d . . . . .
C17 C 0.66901(9) 0.70024(12) 0.30698(7) 0.0187(3) Uani 1 1 d . . . . .
H17 H 0.669291 0.779965 0.320985 0.022 Uiso 1 1 calc R U . . .
C18 C 0.67639(9) 0.67585(12) 0.23262(7) 0.0177(3) Uani 1 1 d . . . . .
C19 C 0.66410(9) 0.76345(12) 0.16934(7) 0.0184(3) Uani 1 1 d . . . . .
C20 C 0.60996(10) 0.86293(12) 0.17359(8) 0.0237(3) Uani 1 1 d . . . . .
H20 H 0.582379 0.875512 0.218018 0.028 Uiso 1 1 calc R U . . .
C21 C 0.59598(11) 0.94379(13) 0.11345(8) 0.0286(3) Uani 1 1 d . . . . .
H21 H 0.559529 1.011569 0.117224 0.034 Uiso 1 1 calc R U . . .
C22 C 0.63511(10) 0.92577(13) 0.04794(8) 0.0267(3) Uani 1 1 d . . . . .
H22 H 0.625343 0.980824 0.006718 0.032 Uiso 1 1 calc R U . . .
C23 C 0.68850(9) 0.82698(14) 0.04302(8) 0.0248(3) Uani 1 1 d . . . . .
H23 H 0.715375 0.814430 -0.001778 0.030 Uiso 1 1 calc R U . . .
C24 C 0.70304(9) 0.74636(13) 0.10286(7) 0.0208(3) Uani 1 1 d . . . . .
H24 H 0.739746 0.678902 0.098751 0.025 Uiso 1 1 calc R U . . .
C25 C 0.69678(9) 0.55997(12) 0.20902(7) 0.0202(3) Uani 1 1 d . . . . .
C26 C 0.50943(9) 0.29629(11) 0.30067(7) 0.0180(3) Uani 1 1 d . . . . .
C27 C 0.57516(9) 0.29219(12) 0.25170(7) 0.0193(3) Uani 1 1 d . . . . .
H27 H 0.638688 0.315465 0.270904 0.023 Uiso 1 1 calc R U . . .
C28 C 0.54876(10) 0.25447(13) 0.17524(8) 0.0245(3) Uani 1 1 d . . . . .
H28 H 0.594234 0.251667 0.142526 0.029 Uiso 1 1 calc R U . . .
C29 C 0.45610(10) 0.22089(13) 0.14653(8) 0.0262(3) Uani 1 1 d . . . . .
H29 H 0.437764 0.196136 0.093978 0.031 Uiso 1 1 calc R U . . .
C30 C 0.39027(10) 0.22357(13) 0.19487(8) 0.0244(3) Uani 1 1 d . . . . .
H30 H 0.326817 0.200300 0.175339 0.029 Uiso 1 1 calc R U . . .
C31 C 0.41665(9) 0.26012(12) 0.27167(8) 0.0212(3) Uani 1 1 d . . . . .
H31 H 0.371415 0.260525 0.304643 0.025 Uiso 1 1 calc R U . . .
C32 C 0.53806(9) 0.18533(12) 0.57639(7) 0.0183(3) Uani 1 1 d . . . . .
C33 C 0.45031(9) 0.12874(12) 0.56409(7) 0.0200(3) Uani 1 1 d . . . . .
H33 H 0.403014 0.149740 0.520518 0.024 Uiso 1 1 calc R U . . .
C34 C 0.43116(10) 0.04289(12) 0.61411(8) 0.0225(3) Uani 1 1 d . . . . .
H34 H 0.370768 0.006610 0.605173 0.027 Uiso 1 1 calc R U . . .
C35 C 0.49996(10) 0.00955(12) 0.67737(8) 0.0226(3) Uani 1 1 d . . . . .
H35 H 0.486488 -0.048243 0.712412 0.027 Uiso 1 1 calc R U . . .
C36 C 0.58830(10) 0.06132(12) 0.68886(8) 0.0245(3) Uani 1 1 d . . . . .
H36 H 0.636153 0.037343 0.731212 0.029 Uiso 1 1 calc R U . . .
C37 C 0.60762(10) 0.14802(12) 0.63901(8) 0.0224(3) Uani 1 1 d . . . . .
H37 H 0.668715 0.182444 0.647476 0.027 Uiso 1 1 calc R U . . .
C38 C 0.85907(9) 0.86634(12) 0.57363(7) 0.0207(3) Uani 1 1 d . . . . .
C39 C 0.88911(11) 0.88084(14) 0.66228(8) 0.0305(3) Uani 1 1 d . . . . .
H39A H 0.832666 0.888691 0.685434 0.046 Uiso 1 1 calc R U . . .
H39B H 0.928466 0.950486 0.673694 0.046 Uiso 1 1 calc R U . . .
H39C H 0.925371 0.812585 0.684251 0.046 Uiso 1 1 calc R U . . .
C40 C 0.80550(11) 0.97590(13) 0.54066(9) 0.0292(3) Uani 1 1 d . . . . .
H40A H 0.788733 0.970085 0.483774 0.044 Uiso 1 1 calc R U . . .
H40B H 0.845785 1.044109 0.555073 0.044 Uiso 1 1 calc R U . . .
H40C H 0.747721 0.983581 0.562038 0.044 Uiso 1 1 calc R U . . .
C41 C 0.94870(10) 0.85379(14) 0.53909(8) 0.0273(3) Uani 1 1 d . . . . .
H41A H 0.980293 0.780426 0.556573 0.041 Uiso 1 1 calc R U . . .
H41B H 0.991623 0.918673 0.556546 0.041 Uiso 1 1 calc R U . . .
H41C H 0.931435 0.854262 0.482097 0.041 Uiso 1 1 calc R U . . .


_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 C25 1.1506(18) . ?
C1 C2 1.3654(18) . ?
C1 C14 1.4573(16) . ?
C1 C17 1.4642(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.4272(18) . ?
C3 C4 1.4102(18) . ?
C3 C16 1.4229(17) . ?
C4 C5 1.3896(18) . ?
C4 C26 1.4890(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3978(18) . ?
C6 C7 1.4144(18) . ?
C6 C32 1.4875(18) . ?
C7 C8 1.4385(17) . ?
C7 C16 1.4281(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.3526(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.4356(18) . ?
C10 C11 1.4043(18) . ?
C10 C15 1.4183(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.3884(18) . ?
C12 C13 1.4060(17) . ?
C12 C38 1.5380(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.3975(18) . ?
C14 C15 1.4267(17) . ?
C15 C16 1.4308(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.3553(18) . ?
C18 C19 1.4829(18) . ?
C18 C25 1.4437(19) . ?
C19 C20 1.396(2) . ?
C19 C24 1.3995(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3845(19) . ?
C24 H24 0.9500 . ?
C26 C27 1.3950(18) . ?
C26 C31 1.3976(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.3878(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.3891(19) . ?
C31 H31 0.9500 . ?
C32 C33 1.4008(18) . ?
C32 C37 1.4013(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.3830(19) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.5365(18) . ?
C38 C40 1.532(2) . ?
C38 C41 1.5341(19) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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
C2 C1 C14 119.26(11) . . ?
C2 C1 C17 119.42(11) . . ?
C14 C1 C17 121.04(11) . . ?
C1 C2 H2 118.3 . . ?
C1 C2 C3 123.34(11) . . ?
C3 C2 H2 118.3 . . ?
C4 C3 C2 122.29(11) . . ?
C4 C3 C16 119.20(11) . . ?
C16 C3 C2 118.50(11) . . ?
C3 C4 C26 121.88(11) . . ?
C5 C4 C3 119.29(11) . . ?
C5 C4 C26 118.68(12) . . ?
C4 C5 H5 118.5 . . ?
C4 C5 C6 122.90(12) . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C7 118.91(12) . . ?
C5 C6 C32 117.39(12) . . ?
C7 C6 C32 123.69(11) . . ?
C6 C7 C8 123.32(12) . . ?
C6 C7 C16 119.03(11) . . ?
C16 C7 C8 117.65(12) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.61(12) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.67(11) . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 121.97(11) . . ?
C11 C10 C15 119.68(12) . . ?
C15 C10 C9 118.34(12) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.32(11) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 117.61(12) . . ?
C11 C12 C38 122.78(11) . . ?
C13 C12 C38 119.60(11) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.39(12) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C1 122.57(12) . . ?
C13 C14 C15 119.29(11) . . ?
C15 C14 C1 118.13(11) . . ?
C10 C15 C14 118.68(12) . . ?
C10 C15 C16 119.90(11) . . ?
C14 C15 C16 121.37(11) . . ?
C3 C16 C7 120.59(12) . . ?
C3 C16 C15 119.00(11) . . ?
C7 C16 C15 120.38(11) . . ?
C1 C17 H17 116.8 . . ?
C18 C17 C1 126.43(12) . . ?
C18 C17 H17 116.8 . . ?
C17 C18 C19 123.75(12) . . ?
C17 C18 C25 121.62(12) . . ?
C25 C18 C19 114.63(11) . . ?
C20 C19 C18 120.38(12) . . ?
C20 C19 C24 118.52(12) . . ?
C24 C19 C18 121.05(12) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.66(13) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.19(14) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.55(13) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.56(13) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.52(13) . . ?
C23 C24 H24 119.7 . . ?
N1 C25 C18 174.08(14) . . ?
C27 C26 C4 120.23(11) . . ?
C27 C26 C31 118.77(12) . . ?
C31 C26 C4 120.88(12) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.72(12) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.09(13) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.73(12) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.35(13) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.31(13) . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C6 119.34(11) . . ?
C33 C32 C37 117.67(12) . . ?
C37 C32 C6 122.90(12) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.32(12) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.20(13) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.37(13) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.58(13) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.78(13) . . ?
C36 C37 H37 119.6 . . ?
C39 C38 C12 112.02(11) . . ?
C40 C38 C12 109.67(11) . . ?
C40 C38 C39 108.27(12) . . ?
C40 C38 C41 109.26(12) . . ?
C41 C38 C12 109.27(11) . . ?
C41 C38 C39 108.30(11) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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
C1 C2 C3 C4 -175.36(12) . . . . ?
C1 C2 C3 C16 6.09(19) . . . . ?
C1 C14 C15 C10 -177.30(11) . . . . ?
C1 C14 C15 C16 5.18(18) . . . . ?
C1 C17 C18 C19 166.38(12) . . . . ?
C1 C17 C18 C25 -13.3(2) . . . . ?
C2 C1 C14 C13 176.95(12) . . . . ?
C2 C1 C14 C15 -3.90(18) . . . . ?
C2 C1 C17 C18 -38.51(19) . . . . ?
C2 C3 C4 C5 -178.71(12) . . . . ?
C2 C3 C4 C26 5.83(19) . . . . ?
C2 C3 C16 C7 177.36(11) . . . . ?
C2 C3 C16 C15 -4.65(17) . . . . ?
C3 C4 C5 C6 -0.32(19) . . . . ?
C3 C4 C26 C27 52.59(18) . . . . ?
C3 C4 C26 C31 -131.36(14) . . . . ?
C4 C3 C16 C7 -1.23(18) . . . . ?
C4 C3 C16 C15 176.76(11) . . . . ?
C4 C5 C6 C7 2.22(19) . . . . ?
C4 C5 C6 C32 -176.72(12) . . . . ?
C4 C26 C27 C28 177.04(13) . . . . ?
C4 C26 C31 C30 -177.68(13) . . . . ?
C5 C4 C26 C27 -122.89(14) . . . . ?
C5 C4 C26 C31 53.16(18) . . . . ?
C5 C6 C7 C8 175.79(12) . . . . ?
C5 C6 C7 C16 -3.54(18) . . . . ?
C5 C6 C32 C33 -42.31(17) . . . . ?
C5 C6 C32 C37 134.23(14) . . . . ?
C6 C7 C8 C9 174.65(12) . . . . ?
C6 C7 C16 C3 3.11(18) . . . . ?
C6 C7 C16 C15 -174.86(11) . . . . ?
C6 C32 C33 C34 179.83(12) . . . . ?
C6 C32 C37 C36 -179.31(13) . . . . ?
C7 C6 C32 C33 138.80(13) . . . . ?
C7 C6 C32 C37 -44.66(19) . . . . ?
C7 C8 C9 C10 0.7(2) . . . . ?
C8 C7 C16 C3 -176.26(11) . . . . ?
C8 C7 C16 C15 5.77(17) . . . . ?
C8 C9 C10 C11 -176.58(12) . . . . ?
C8 C9 C10 C15 4.90(19) . . . . ?
C9 C10 C11 C12 -178.52(12) . . . . ?
C9 C10 C15 C14 177.48(11) . . . . ?
C9 C10 C15 C16 -4.96(18) . . . . ?
C10 C11 C12 C13 0.32(19) . . . . ?
C10 C11 C12 C38 179.66(12) . . . . ?
C10 C15 C16 C3 -178.37(11) . . . . ?
C10 C15 C16 C7 -0.37(18) . . . . ?
C11 C10 C15 C14 -1.08(18) . . . . ?
C11 C10 C15 C16 176.48(11) . . . . ?
C11 C12 C13 C14 0.52(19) . . . . ?
C11 C12 C38 C39 -0.72(18) . . . . ?
C11 C12 C38 C40 -120.97(14) . . . . ?
C11 C12 C38 C41 119.29(13) . . . . ?
C12 C13 C14 C1 177.51(12) . . . . ?
C12 C13 C14 C15 -1.63(19) . . . . ?
C13 C12 C38 C39 178.60(12) . . . . ?
C13 C12 C38 C40 58.36(16) . . . . ?
C13 C12 C38 C41 -61.38(15) . . . . ?
C13 C14 C15 C10 1.87(18) . . . . ?
C13 C14 C15 C16 -175.65(11) . . . . ?
C14 C1 C2 C3 -1.72(19) . . . . ?
C14 C1 C17 C18 147.59(13) . . . . ?
C14 C15 C16 C3 -0.87(18) . . . . ?
C14 C15 C16 C7 177.13(11) . . . . ?
C15 C10 C11 C12 -0.02(19) . . . . ?
C16 C3 C4 C5 -0.18(18) . . . . ?
C16 C3 C4 C26 -175.64(11) . . . . ?
C16 C7 C8 C9 -6.01(18) . . . . ?
C17 C1 C2 C3 -175.73(12) . . . . ?
C17 C1 C14 C13 -9.14(19) . . . . ?
C17 C1 C14 C15 170.00(11) . . . . ?
C17 C18 C19 C20 -24.88(19) . . . . ?
C17 C18 C19 C24 157.70(13) . . . . ?
C18 C19 C20 C21 -178.19(13) . . . . ?
C18 C19 C24 C23 177.89(12) . . . . ?
C19 C20 C21 C22 0.6(2) . . . . ?
C20 C19 C24 C23 0.42(19) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C23 C24 C19 -0.1(2) . . . . ?
C24 C19 C20 C21 -0.7(2) . . . . ?
C25 C18 C19 C20 154.82(12) . . . . ?
C25 C18 C19 C24 -22.60(17) . . . . ?
C26 C4 C5 C6 175.28(12) . . . . ?
C26 C27 C28 C29 0.3(2) . . . . ?
C27 C26 C31 C30 -1.6(2) . . . . ?
C27 C28 C29 C30 -0.9(2) . . . . ?
C28 C29 C30 C31 0.2(2) . . . . ?
C29 C30 C31 C26 1.0(2) . . . . ?
C31 C26 C27 C28 0.9(2) . . . . ?
C32 C6 C7 C8 -5.34(19) . . . . ?
C32 C6 C7 C16 175.33(11) . . . . ?
C32 C33 C34 C35 -1.1(2) . . . . ?
C33 C32 C37 C36 -2.7(2) . . . . ?
C33 C34 C35 C36 -1.3(2) . . . . ?
C34 C35 C36 C37 1.7(2) . . . . ?
C35 C36 C37 C32 0.4(2) . . . . ?
C37 C32 C33 C34 3.10(19) . . . . ?
C38 C12 C13 C14 -178.84(12) . . . . ?

_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 1.180
_oxdiff_exptl_absorpt_empirical_full_min 0.802
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3-MeOH 3:1 v/v'
####################################################################### 
# 
# 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_49
_database_code_depnum_ccdc_archive 'CCDC 2144356'
loop_
_audit_author_name
_audit_author_address
'Jian-Bin Lin '
;MEMORIAL UNIVERSITY
Canada
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-05-17 downloaded from the CCDC.
;
_audit_creation_date             2020-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
(Z)-2-(4-methoxyphenyl)-3-(7-tert-butyl-1,3-diphenylpyren-5-yl)acrylonitrile
_chemical_formula_moiety         'C42 H33 N O'
_chemical_formula_sum            'C42 H33 N O'
_chemical_formula_weight         567.69
_chemical_melting_point          514--515
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                   14.07592(14)
_cell_length_b                   21.5569(3)
_cell_length_c                   9.90225(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.3574(9)
_cell_angle_gamma                90
_cell_volume                     2995.99(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17113
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.4200
_cell_measurement_theta_min      3.1290
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63279
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            38174
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.309
_diffrn_reflns_theta_min         3.149
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  28.00   0.50    0.28    --  -47.95  19.00 -90.00   88
  2  ω    -16.00  28.00   0.50    0.28    --  -47.95  19.00 -30.00   88
  3  ω    -16.00  28.00   0.50    0.28    --  -47.95  19.00-120.00   88
  4  ω     32.00  94.00   0.50    0.28    --   47.95-122.00-140.00  124
  5  ω     35.00 110.00   0.50    1.12    --  107.75-122.00-140.00  150
  6  ω     81.00 106.00   0.50    1.12    --  107.75 -94.00 -90.00   50
  7  ω     71.00 112.00   0.50    1.12    --  107.75-125.00-120.00   82
  8  ω     65.00 106.00   0.50    1.12    --  107.75-109.00 -36.63   82
  9  ω     59.00 106.00   0.50    1.12    --  107.75 -96.00-117.42   94
 10  ω     36.00 103.00   0.50    1.12    --  107.75-125.00 -90.00  134
 11  ω     35.00  79.00   0.50    1.12    --  107.75 -61.00-180.00   88
 12  ω     40.00  77.00   0.50    1.12    --  107.75 -61.00-120.00   74
 13  ω     35.00  71.00   0.50    1.12    --  107.75 -94.00 -90.00   72
 14  ω     42.00  79.00   0.50    1.12    --  107.75 -61.00 -90.00   74
 15  ω     40.00  87.00   0.50    1.12    --  107.75 -94.00 -30.00   94
 16  ω     47.00 129.00   0.50    1.12    --  107.75-149.00  57.00  164
 17  ω     47.00 110.00   0.50    0.28    --   47.95-149.00  57.00  126
 18  ω     43.00  78.00   0.50    1.12    --  107.75 -61.00  60.00   70
 19  ω     94.00 177.00   0.50    1.12    --  107.75  15.00 -30.00  166
 20  ω     97.00 178.00   0.50    1.12    --  107.75 122.00 -58.00  162
 21  ω     96.00 122.00   0.50    1.12    --  107.75  45.00  30.00   52
 22  ω     94.00 178.00   0.50    1.12    --  107.75  15.00 -60.00  168
 23  ω     98.00 167.00   0.50    1.12    --  107.75  30.00-120.00  138
 24  ω     79.00 167.00   0.50    1.12    --  107.75 149.00 103.00  176
 25  ω     95.00 154.00   0.50    1.12    --  107.75 125.00 150.00  118
 26  ω     35.00  78.00   0.50    1.12    --  107.75 -61.00 150.00   86
 27  ω    -84.00 -11.00   0.50    0.28    --  -47.95 122.00 -58.00  146
 28  ω    -43.00 -14.00   0.50    1.12    --  -86.25  45.00  90.00   58
 29  ω    -84.00 -13.00   0.50    1.12    --  -86.25 122.00 -58.00  142
 30  ω   -159.00 -75.00   0.50    1.12    --  -86.25-122.00-140.00  168
 31  ω   -120.00 -73.00   0.50    0.28    --  -47.95-125.00 -90.00   94
 32  ω   -120.00 -57.00   0.50    0.28    --  -47.95-149.00  57.00  126
 33  ω   -120.00 -73.00   0.50    0.28    --  -47.95-125.00  90.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1004134000
_diffrn_orient_matrix_UB_12      0.0118516000
_diffrn_orient_matrix_UB_13      0.0681834000
_diffrn_orient_matrix_UB_21      -0.0128095000
_diffrn_orient_matrix_UB_22      0.0701523000
_diffrn_orient_matrix_UB_23      -0.0250776000
_diffrn_orient_matrix_UB_31      -0.0424905000
_diffrn_orient_matrix_UB_32      0.0068650000
_diffrn_orient_matrix_UB_33      0.1380243000
_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_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5339
_reflns_number_total             6275
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00067(15)
_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   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.056
_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)+(0.0648P)²+0.7901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1228
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C9(H9), C11(H11), C13(H13), C17(H17), C20(H20),
 C21(H21), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C)
;
_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 0.89990(7) 0.32542(5) 0.37493(9) 0.0285(2) Uani 1 1 d . . . . .
N1 N 0.43852(8) 0.42317(6) 0.54855(11) 0.0266(3) Uani 1 1 d . . . . .
C1 C 0.39014(9) 0.48209(6) 0.21364(12) 0.0193(3) Uani 1 1 d . . . . .
C2 C 0.31867(9) 0.44239(6) 0.24160(12) 0.0198(3) Uani 1 1 d . . . . .
H2 H 0.334327 0.400542 0.263587 0.024 Uiso 1 1 calc R U . . .
C3 C 0.22069(9) 0.46137(6) 0.23912(12) 0.0198(3) Uani 1 1 d . . . . .
C4 C 0.14728(9) 0.42013(6) 0.26915(12) 0.0210(3) Uani 1 1 d . . . . .
C5 C 0.05349(9) 0.44178(7) 0.26209(12) 0.0225(3) Uani 1 1 d . . . . .
H5 H 0.004264 0.413716 0.281318 0.027 Uiso 1 1 calc R U . . .
C6 C 0.02901(9) 0.50268(7) 0.22810(12) 0.0216(3) Uani 1 1 d . . . . .
C7 C 0.10092(9) 0.54483(6) 0.19682(12) 0.0207(3) Uani 1 1 d . . . . .
C8 C 0.08184(9) 0.60879(7) 0.16341(13) 0.0234(3) Uani 1 1 d . . . . .
H8 H 0.018055 0.623459 0.159922 0.028 Uiso 1 1 calc R U . . .
C9 C 0.15237(9) 0.64860(6) 0.13680(13) 0.0233(3) Uani 1 1 d . . . . .
H9 H 0.137205 0.690622 0.115817 0.028 Uiso 1 1 calc R U . . .
C10 C 0.25000(9) 0.62837(6) 0.13974(12) 0.0208(3) Uani 1 1 d . . . . .
C11 C 0.32364(9) 0.66980(6) 0.11541(12) 0.0216(3) Uani 1 1 d . . . . .
H11 H 0.308433 0.711840 0.094695 0.026 Uiso 1 1 calc R U . . .
C12 C 0.41862(9) 0.65086(6) 0.12084(12) 0.0206(3) Uani 1 1 d . . . . .
C13 C 0.43883(9) 0.58889(6) 0.15176(12) 0.0201(3) Uani 1 1 d . . . . .
H13 H 0.503276 0.575468 0.155980 0.024 Uiso 1 1 calc R U . . .
C14 C 0.36810(9) 0.54567(6) 0.17681(12) 0.0192(3) Uani 1 1 d . . . . .
C15 C 0.27115(9) 0.56555(6) 0.17149(12) 0.0197(3) Uani 1 1 d . . . . .
C16 C 0.19726(9) 0.52368(6) 0.20222(12) 0.0200(3) Uani 1 1 d . . . . .
C17 C 0.48978(9) 0.46018(6) 0.22349(12) 0.0196(3) Uani 1 1 d . . . . .
H17 H 0.526546 0.466976 0.148276 0.023 Uiso 1 1 calc R U . . .
C18 C 0.53167(9) 0.43114(6) 0.33274(12) 0.0193(3) Uani 1 1 d . . . . .
C19 C 0.62893(9) 0.40443(6) 0.34565(12) 0.0192(3) Uani 1 1 d . . . . .
C20 C 0.67738(9) 0.38992(6) 0.23112(12) 0.0219(3) Uani 1 1 d . . . . .
H20 H 0.648094 0.398098 0.143323 0.026 Uiso 1 1 calc R U . . .
C21 C 0.76728(9) 0.36384(7) 0.24465(13) 0.0248(3) Uani 1 1 d . . . . .
H21 H 0.799294 0.354133 0.166268 0.030 Uiso 1 1 calc R U . . .
C22 C 0.81122(9) 0.35172(7) 0.37305(13) 0.0230(3) Uani 1 1 d . . . . .
C23 C 0.76489(9) 0.36633(7) 0.48787(12) 0.0236(3) Uani 1 1 d . . . . .
H23 H 0.794829 0.358791 0.575561 0.028 Uiso 1 1 calc R U . . .
C24 C 0.67399(9) 0.39216(6) 0.47284(12) 0.0219(3) Uani 1 1 d . . . . .
H24 H 0.641960 0.401629 0.551350 0.026 Uiso 1 1 calc R U . . .
C25 C 0.47871(9) 0.42661(6) 0.45225(12) 0.0209(3) Uani 1 1 d . . . . .
C26 C 0.95128(10) 0.31800(8) 0.50359(14) 0.0331(3) Uani 1 1 d . . . . .
H26A H 1.013679 0.299567 0.491312 0.050 Uiso 1 1 calc R U . . .
H26B H 0.915465 0.290742 0.560526 0.050 Uiso 1 1 calc R U . . .
H26C H 0.960009 0.358581 0.547379 0.050 Uiso 1 1 calc R U . . .
C27 C 0.16459(9) 0.35459(6) 0.31122(12) 0.0216(3) Uani 1 1 d . . . . .
C28 C 0.22219(9) 0.33991(7) 0.42809(13) 0.0239(3) Uani 1 1 d . . . . .
H28 H 0.255738 0.371932 0.477353 0.029 Uiso 1 1 calc R U . . .
C29 C 0.23083(10) 0.27910(7) 0.47284(14) 0.0270(3) Uani 1 1 d . . . . .
H29 H 0.269055 0.269870 0.553547 0.032 Uiso 1 1 calc R U . . .
C30 C 0.18390(10) 0.23158(7) 0.40028(15) 0.0285(3) Uani 1 1 d . . . . .
H30 H 0.190482 0.189898 0.430679 0.034 Uiso 1 1 calc R U . . .
C31 C 0.12754(10) 0.24527(7) 0.28359(14) 0.0288(3) Uani 1 1 d . . . . .
H31 H 0.095838 0.212850 0.233203 0.035 Uiso 1 1 calc R U . . .
C32 C 0.11713(10) 0.30646(7) 0.23972(13) 0.0258(3) Uani 1 1 d . . . . .
H32 H 0.077352 0.315557 0.160373 0.031 Uiso 1 1 calc R U . . .
C33 C -0.07305(9) 0.52071(6) 0.23078(13) 0.0216(3) Uani 1 1 d . . . . .
C34 C -0.11855(9) 0.51270(7) 0.35069(13) 0.0239(3) Uani 1 1 d . . . . .
H34 H -0.083340 0.497829 0.429761 0.029 Uiso 1 1 calc R U . . .
C35 C -0.21455(10) 0.52633(7) 0.35475(13) 0.0250(3) Uani 1 1 d . . . . .
H35 H -0.244812 0.521033 0.436517 0.030 Uiso 1 1 calc R U . . .
C36 C -0.26640(9) 0.54770(7) 0.23929(14) 0.0261(3) Uani 1 1 d . . . . .
H36 H -0.332186 0.557029 0.242094 0.031 Uiso 1 1 calc R U . . .
C37 C -0.22262(10) 0.55542(7) 0.12043(14) 0.0267(3) Uani 1 1 d . . . . .
H37 H -0.258556 0.569701 0.041425 0.032 Uiso 1 1 calc R U . . .
C38 C -0.12589(9) 0.54238(7) 0.11559(13) 0.0245(3) Uani 1 1 d . . . . .
H38 H -0.095976 0.548273 0.033718 0.029 Uiso 1 1 calc R U . . .
C39 C 0.50043(9) 0.69504(6) 0.09467(13) 0.0223(3) Uani 1 1 d . . . . .
C40 C 0.46508(10) 0.76072(7) 0.06230(15) 0.0288(3) Uani 1 1 d . . . . .
H40A H 0.421577 0.760038 -0.019797 0.043 Uiso 1 1 calc R U . . .
H40B H 0.519511 0.787607 0.047778 0.043 Uiso 1 1 calc R U . . .
H40C H 0.431455 0.776679 0.138147 0.043 Uiso 1 1 calc R U . . .
C41 C 0.55316(9) 0.67018(7) -0.02495(13) 0.0240(3) Uani 1 1 d . . . . .
H41A H 0.577335 0.628412 -0.003603 0.036 Uiso 1 1 calc R U . . .
H41B H 0.606563 0.697722 -0.040889 0.036 Uiso 1 1 calc R U . . .
H41C H 0.509119 0.668610 -0.106429 0.036 Uiso 1 1 calc R U . . .
C42 C 0.57064(10) 0.69810(7) 0.22128(13) 0.0275(3) Uani 1 1 d . . . . .
H42A H 0.536692 0.711164 0.299291 0.041 Uiso 1 1 calc R U . . .
H42B H 0.621165 0.728030 0.206261 0.041 Uiso 1 1 calc R U . . .
H42C H 0.598799 0.657047 0.238991 0.041 Uiso 1 1 calc R U . . .


_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 C22 1.3698(15) . ?
O1 C26 1.4253(16) . ?
N1 C25 1.1475(17) . ?
C1 C2 1.3652(18) . ?
C1 C14 1.4459(18) . ?
C1 C17 1.4761(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.4369(17) . ?
C3 C4 1.4119(18) . ?
C3 C16 1.4242(19) . ?
C4 C5 1.3970(18) . ?
C4 C27 1.4877(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.3920(19) . ?
C6 C7 1.4121(19) . ?
C6 C33 1.4904(17) . ?
C7 C8 1.4383(19) . ?
C7 C16 1.4277(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.353(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.4400(17) . ?
C10 C11 1.4028(18) . ?
C10 C15 1.4168(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.3950(18) . ?
C12 C13 1.3952(18) . ?
C12 C39 1.5314(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.3993(18) . ?
C14 C15 1.4274(17) . ?
C15 C16 1.4273(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.3464(18) . ?
C18 C19 1.4817(17) . ?
C18 C25 1.4490(17) . ?
C19 C20 1.4024(17) . ?
C19 C24 1.3919(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.3818(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.3957(18) . ?
C22 C23 1.3892(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.3930(18) . ?
C24 H24 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.3979(18) . ?
C27 C32 1.3973(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.4020(18) . ?
C33 C38 1.3941(18) . ?
C34 H34 0.9500 . ?
C34 C35 1.3864(18) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.3947(18) . ?
C38 H38 0.9500 . ?
C39 C40 1.5267(19) . ?
C39 C41 1.5410(17) . ?
C39 C42 1.5378(18) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
C22 O1 C26 117.30(10) . . ?
C2 C1 C14 119.87(11) . . ?
C2 C1 C17 119.81(12) . . ?
C14 C1 C17 120.31(11) . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.62(12) . . ?
C3 C2 H2 118.7 . . ?
C4 C3 C2 122.27(12) . . ?
C4 C3 C16 119.28(11) . . ?
C16 C3 C2 118.44(11) . . ?
C3 C4 C27 123.37(11) . . ?
C5 C4 C3 118.88(12) . . ?
C5 C4 C27 117.73(12) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 C4 122.88(12) . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C7 119.44(12) . . ?
C5 C6 C33 117.57(12) . . ?
C7 C6 C33 122.96(12) . . ?
C6 C7 C8 122.87(12) . . ?
C6 C7 C16 118.74(12) . . ?
C16 C7 C8 118.36(12) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.72(12) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.14(13) . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 121.35(12) . . ?
C11 C10 C15 120.07(11) . . ?
C15 C10 C9 118.56(12) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.71(12) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 117.87(12) . . ?
C11 C12 C39 122.84(12) . . ?
C13 C12 C39 119.29(11) . . ?
C12 C13 H13 118.6 . . ?
C12 C13 C14 122.71(12) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C1 122.26(11) . . ?
C13 C14 C15 118.99(12) . . ?
C15 C14 C1 118.69(11) . . ?
C10 C15 C14 118.64(12) . . ?
C10 C15 C16 120.49(11) . . ?
C16 C15 C14 120.82(12) . . ?
C3 C16 C7 120.77(12) . . ?
C3 C16 C15 119.52(11) . . ?
C15 C16 C7 119.71(12) . . ?
C1 C17 H17 118.1 . . ?
C18 C17 C1 123.90(11) . . ?
C18 C17 H17 118.1 . . ?
C17 C18 C19 126.53(11) . . ?
C17 C18 C25 117.81(11) . . ?
C25 C18 C19 115.63(11) . . ?
C20 C19 C18 121.32(11) . . ?
C24 C19 C18 120.43(11) . . ?
C24 C19 C20 118.24(11) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.69(11) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.24(11) . . ?
C22 C21 H21 119.9 . . ?
O1 C22 C21 115.48(11) . . ?
O1 C22 C23 124.52(11) . . ?
C23 C22 C21 120.00(12) . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.19(11) . . ?
C24 C23 H23 120.4 . . ?
C19 C24 C23 121.62(11) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
N1 C25 C18 178.57(14) . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C4 121.28(12) . . ?
C32 C27 C4 120.10(12) . . ?
C32 C27 C28 118.44(13) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.67(13) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.35(13) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.67(13) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.17(13) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.68(13) . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C6 119.07(11) . . ?
C38 C33 C6 121.86(11) . . ?
C38 C33 C34 118.98(12) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.49(12) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 119.95(12) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.13(12) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.37(12) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 120.07(12) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C12 C39 C41 109.04(10) . . ?
C12 C39 C42 109.49(10) . . ?
C40 C39 C12 112.02(11) . . ?
C40 C39 C41 109.24(11) . . ?
C40 C39 C42 108.08(11) . . ?
C42 C39 C41 108.92(11) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
O1 C22 C23 C24 -179.05(13) . . . . ?
C1 C2 C3 C4 -179.53(11) . . . . ?
C1 C2 C3 C16 1.82(18) . . . . ?
C1 C14 C15 C10 177.96(10) . . . . ?
C1 C14 C15 C16 0.17(17) . . . . ?
C1 C17 C18 C19 175.69(12) . . . . ?
C1 C17 C18 C25 -6.28(19) . . . . ?
C2 C1 C14 C13 177.71(11) . . . . ?
C2 C1 C14 C15 0.41(17) . . . . ?
C2 C1 C17 C18 -51.60(18) . . . . ?
C2 C3 C4 C5 -178.81(11) . . . . ?
C2 C3 C4 C27 2.58(18) . . . . ?
C2 C3 C16 C7 179.39(11) . . . . ?
C2 C3 C16 C15 -1.18(17) . . . . ?
C3 C4 C5 C6 -0.75(18) . . . . ?
C3 C4 C27 C28 60.05(17) . . . . ?
C3 C4 C27 C32 -125.01(13) . . . . ?
C4 C3 C16 C7 0.69(17) . . . . ?
C4 C3 C16 C15 -179.88(11) . . . . ?
C4 C5 C6 C7 1.11(19) . . . . ?
C4 C5 C6 C33 -177.05(11) . . . . ?
C4 C27 C28 C29 174.13(12) . . . . ?
C4 C27 C32 C31 -175.48(12) . . . . ?
C5 C4 C27 C28 -118.58(13) . . . . ?
C5 C4 C27 C32 56.36(16) . . . . ?
C5 C6 C7 C8 -178.72(11) . . . . ?
C5 C6 C7 C16 -0.54(17) . . . . ?
C5 C6 C33 C34 56.71(17) . . . . ?
C5 C6 C33 C38 -119.99(14) . . . . ?
C6 C7 C8 C9 178.48(12) . . . . ?
C6 C7 C16 C3 -0.34(17) . . . . ?
C6 C7 C16 C15 -179.77(11) . . . . ?
C6 C33 C34 C35 -177.02(13) . . . . ?
C6 C33 C38 C37 176.35(13) . . . . ?
C7 C6 C33 C34 -121.38(14) . . . . ?
C7 C6 C33 C38 61.91(18) . . . . ?
C7 C8 C9 C10 0.52(19) . . . . ?
C8 C7 C16 C3 177.92(11) . . . . ?
C8 C7 C16 C15 -1.51(17) . . . . ?
C8 C9 C10 C11 -178.46(12) . . . . ?
C8 C9 C10 C15 -0.11(18) . . . . ?
C9 C10 C11 C12 178.65(11) . . . . ?
C9 C10 C15 C14 -178.91(11) . . . . ?
C9 C10 C15 C16 -1.12(17) . . . . ?
C10 C11 C12 C13 -0.13(18) . . . . ?
C10 C11 C12 C39 179.97(11) . . . . ?
C10 C15 C16 C3 -177.50(11) . . . . ?
C10 C15 C16 C7 1.93(17) . . . . ?
C11 C10 C15 C14 -0.54(17) . . . . ?
C11 C10 C15 C16 177.25(11) . . . . ?
C11 C12 C13 C14 0.16(18) . . . . ?
C11 C12 C39 C40 -0.17(17) . . . . ?
C11 C12 C39 C41 -121.20(13) . . . . ?
C11 C12 C39 C42 119.72(13) . . . . ?
C12 C13 C14 C1 -177.68(11) . . . . ?
C12 C13 C14 C15 -0.39(18) . . . . ?
C13 C12 C39 C40 179.92(11) . . . . ?
C13 C12 C39 C41 58.89(14) . . . . ?
C13 C12 C39 C42 -60.19(15) . . . . ?
C13 C14 C15 C10 0.57(17) . . . . ?
C13 C14 C15 C16 -177.22(11) . . . . ?
C14 C1 C2 C3 -1.43(18) . . . . ?
C14 C1 C17 C18 127.32(14) . . . . ?
C14 C15 C16 C3 0.24(17) . . . . ?
C14 C15 C16 C7 179.68(11) . . . . ?
C15 C10 C11 C12 0.33(18) . . . . ?
C16 C3 C4 C5 -0.16(17) . . . . ?
C16 C3 C4 C27 -178.78(11) . . . . ?
C16 C7 C8 C9 0.30(18) . . . . ?
C17 C1 C2 C3 177.50(11) . . . . ?
C17 C1 C14 C13 -1.21(17) . . . . ?
C17 C1 C14 C15 -178.51(10) . . . . ?
C17 C18 C19 C20 -19.9(2) . . . . ?
C17 C18 C19 C24 161.12(13) . . . . ?
C18 C19 C20 C21 -178.65(13) . . . . ?
C18 C19 C24 C23 179.16(12) . . . . ?
C19 C20 C21 C22 -0.2(2) . . . . ?
C20 C19 C24 C23 0.2(2) . . . . ?
C20 C21 C22 O1 179.53(13) . . . . ?
C20 C21 C22 C23 -0.5(2) . . . . ?
C21 C22 C23 C24 1.0(2) . . . . ?
C22 C23 C24 C19 -0.8(2) . . . . ?
C24 C19 C20 C21 0.3(2) . . . . ?
C25 C18 C19 C20 162.00(12) . . . . ?
C25 C18 C19 C24 -16.94(18) . . . . ?
C26 O1 C22 C21 173.86(13) . . . . ?
C26 O1 C22 C23 -6.1(2) . . . . ?
C27 C4 C5 C6 177.95(11) . . . . ?
C27 C28 C29 C30 1.42(19) . . . . ?
C28 C27 C32 C31 -0.40(19) . . . . ?
C28 C29 C30 C31 -0.7(2) . . . . ?
C29 C30 C31 C32 -0.6(2) . . . . ?
C30 C31 C32 C27 1.2(2) . . . . ?
C32 C27 C28 C29 -0.89(18) . . . . ?
C33 C6 C7 C8 -0.66(19) . . . . ?
C33 C6 C7 C16 177.52(11) . . . . ?
C33 C34 C35 C36 0.4(2) . . . . ?
C34 C33 C38 C37 -0.4(2) . . . . ?
C34 C35 C36 C37 0.0(2) . . . . ?
C35 C36 C37 C38 -0.6(2) . . . . ?
C36 C37 C38 C33 0.8(2) . . . . ?
C38 C33 C34 C35 -0.2(2) . . . . ?
C39 C12 C13 C14 -179.93(11) . . . . ?

_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 1.511
_oxdiff_exptl_absorpt_empirical_full_min 0.500
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3-MeOH 3:1 v/v'
