# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_f1
_database_code_depnum_ccdc_archive 'CCDC 1910007'
loop_
_audit_author_name
_audit_author_address
'Zengfang Huang'
;Zhongshan Institute, University of Electronic Science and Technology of China
China
;
_audit_update_record             
;
2019-04-15 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
_audit_creation_date             2019-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H29 N O2'
_chemical_formula_sum            'C39 H29 N O2'
_chemical_formula_weight         543.63
_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                   29.6191(12)
_cell_length_b                   5.7006(2)
_cell_length_c                   17.6543(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.620(4)
_cell_angle_gamma                90
_cell_volume                     2929.81(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3496
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.3640
_cell_measurement_theta_min      3.0250
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10271
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.465
_diffrn_reflns_theta_min         3.036
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  22.00   1.00    1.00    --  -40.98  38.00 120.00   64
  2  ω    -81.00  39.00   1.00    1.00    --  -40.98  19.00-120.00  120
  3  ω     69.00  94.00   1.00    1.00    --   40.98-125.00-150.00   25
  4  ω     55.00  90.00   1.00    1.00    --   40.98-125.00-180.00   35
  5  ω     95.00 171.00   1.00    1.50    --  106.95  45.00-180.00   76
  6  ω    106.00 133.00   1.00    1.50    --  106.95 114.00   9.00   27
  7  ω    114.00 176.00   1.00    1.50    --  106.95 125.00  60.00   62
  8  ω     61.00 172.00   1.00    1.50    --  106.95  15.00 120.00  111
  9  ω     38.00 133.00   1.00    1.50    --  106.95 -45.00 150.00   95
 10  ω     34.00  61.00   1.00    1.50    --  106.95 -95.00 120.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0419027000
_diffrn_orient_matrix_UB_12      -0.0287495000
_diffrn_orient_matrix_UB_13      0.0395037000
_diffrn_orient_matrix_UB_21      0.0309249000
_diffrn_orient_matrix_UB_22      -0.1131039000
_diffrn_orient_matrix_UB_23      0.0702818000
_diffrn_orient_matrix_UB_31      0.0094013000
_diffrn_orient_matrix_UB_32      0.2437039000
_diffrn_orient_matrix_UB_33      0.0372328000
_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                4479
_reflns_number_total             5699
_reflns_odcompleteness_completeness 99.91
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         0.587
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5699
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0702
_refine_ls_restrained_S_all      1.943
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1670
_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. Rigid bond restraints
 O1, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O1 \\sim C36: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
O1 \\sim C33: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
4.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C14(H14), C12(H12), C13(H13), C20(H20), C26(H26),
 C16(H16), C19(H19), C25(H25), C18(H18), C17(H17), C27(H27), C35(H35), C8(H8),
 C22(H22), C31(H31), C6(H6), C23(H23), C7(H7), C34(H34), C4(H4), C32(H32),
 C5(H5)
4.b X=CH2 refined with riding coordinates:
 C38(H38A,H38B)
4.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C)
;
_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
C15 C 0.87295(14) 0.3856(7) 0.8189(2) 0.0251(9) Uani 1 1 d . . . . .
C10 C 0.93530(15) 0.2705(7) 0.6939(2) 0.0281(9) Uani 1 1 d . . . . .
H10 H 0.926593 0.141223 0.719966 0.034 Uiso 1 1 calc R . . . .
C9 C 0.90308(15) 0.4443(7) 0.6671(2) 0.0270(9) Uani 1 1 d . . . . .
C11 C 0.98005(15) 0.2889(8) 0.6821(2) 0.0308(9) Uani 1 1 d . . . . .
H11 H 1.000968 0.170405 0.699623 0.037 Uiso 1 1 calc R . . . .
C14 C 0.91802(15) 0.6357(7) 0.6279(2) 0.0301(10) Uani 1 1 d . . . . .
H14 H 0.897039 0.751974 0.608489 0.036 Uiso 1 1 calc R . . . .
C12 C 0.99415(15) 0.4810(8) 0.6445(2) 0.0303(9) Uani 1 1 d . . . . .
H12 H 1.024426 0.492841 0.637517 0.036 Uiso 1 1 calc R . . . .
N1 N 0.65195(16) 0.8673(9) 0.8847(3) 0.0550(13) Uani 1 1 d . . . . .
C2 C 0.85405(15) 0.4304(7) 0.6754(2) 0.0293(9) Uani 1 1 d . . . . .
C13 C 0.96262(16) 0.6560(8) 0.6174(2) 0.0316(10) Uani 1 1 d . . . . .
H13 H 0.971698 0.786184 0.592192 0.038 Uiso 1 1 calc R . . . .
C3 C 0.81989(15) 0.4419(7) 0.6005(2) 0.0300(9) Uani 1 1 d . . . . .
C1 C 0.84074(15) 0.4046(7) 0.7433(2) 0.0291(9) Uani 1 1 d . . . . .
C21 C 0.79084(16) 0.3927(7) 0.7491(2) 0.0295(9) Uani 1 1 d . . . . .
C20 C 0.90469(15) 0.5580(8) 0.8467(2) 0.0312(10) Uani 1 1 d . . . . .
H20 H 0.907243 0.690497 0.817011 0.037 Uiso 1 1 calc R . . . .
C24 C 0.69824(16) 0.3732(8) 0.7716(2) 0.0332(10) Uani 1 1 d . . . . .
C26 C 0.77269(16) 0.5627(8) 0.7922(3) 0.0353(10) Uani 1 1 d . . . . .
H26 H 0.791518 0.684924 0.813934 0.042 Uiso 1 1 calc R . . . .
C16 C 0.87027(17) 0.1887(8) 0.8638(3) 0.0357(10) Uani 1 1 d . . . . .
H16 H 0.849058 0.071816 0.846038 0.043 Uiso 1 1 calc R . . . .
C19 C 0.93263(16) 0.5344(9) 0.9183(3) 0.0369(10) Uani 1 1 d . . . . .
H19 H 0.953502 0.652315 0.936657 0.044 Uiso 1 1 calc R . . . .
C28 C 0.62426(16) 0.4714(8) 0.8220(3) 0.0366(10) Uani 1 1 d . . . . .
C25 C 0.72777(16) 0.5555(9) 0.8034(3) 0.0388(11) Uani 1 1 d . . . . .
H25 H 0.716970 0.672101 0.832354 0.047 Uiso 1 1 calc R . . . .
C30 C 0.57825(16) 0.4026(8) 0.8344(3) 0.0376(11) Uani 1 1 d . . . . .
C29 C 0.64061(16) 0.6943(9) 0.8572(3) 0.0392(11) Uani 1 1 d . . . . .
C18 C 0.92980(17) 0.3374(9) 0.9627(2) 0.0375(11) Uani 1 1 d . . . . .
H18 H 0.948625 0.322471 1.010835 0.045 Uiso 1 1 calc R . . . .
C17 C 0.89892(19) 0.1637(9) 0.9352(3) 0.0414(12) Uani 1 1 d . . . . .
H17 H 0.897169 0.029259 0.964410 0.050 Uiso 1 1 calc R . . . .
C27 C 0.65108(17) 0.3409(9) 0.7824(3) 0.0405(11) Uani 1 1 d . . . . .
H27 H 0.636655 0.208727 0.758259 0.049 Uiso 1 1 calc R . . . .
C35 C 0.55658(17) 0.1922(9) 0.8042(3) 0.0441(12) Uani 1 1 d . . . . .
H35 H 0.570921 0.098461 0.772550 0.053 Uiso 1 1 calc R . . . .
C8 C 0.81939(17) 0.2624(9) 0.5490(3) 0.0416(12) Uani 1 1 d . . . . .
H8 H 0.840298 0.139947 0.560264 0.050 Uiso 1 1 calc R . . . .
C22 C 0.7619(2) 0.2138(9) 0.7173(3) 0.0470(13) Uani 1 1 d . . . . .
H22 H 0.772826 0.098082 0.688261 0.056 Uiso 1 1 calc R . . . .
C31 C 0.55446(18) 0.5427(10) 0.8791(3) 0.0462(12) Uani 1 1 d . . . . .
H31 H 0.567239 0.684580 0.898247 0.055 Uiso 1 1 calc R . . . .
C6 C 0.75812(19) 0.4452(11) 0.4614(3) 0.0490(14) Uani 1 1 d . . . . .
H6 H 0.736633 0.444446 0.415767 0.059 Uiso 1 1 calc R . . . .
C23 C 0.7163(2) 0.2044(10) 0.7282(3) 0.0506(14) Uani 1 1 d . . . . .
H23 H 0.697522 0.082598 0.705960 0.061 Uiso 1 1 calc R . . . .
C7 C 0.7878(2) 0.2607(11) 0.4794(3) 0.0529(15) Uani 1 1 d . . . . .
H7 H 0.786977 0.134921 0.445655 0.064 Uiso 1 1 calc R . . . .
C34 C 0.5147(2) 0.1226(11) 0.8205(3) 0.0532(15) Uani 1 1 d . . . . .
H34 H 0.501021 -0.016605 0.800611 0.064 Uiso 1 1 calc R . . . .
C37 C 0.3866(2) 0.0770(12) 0.9214(3) 0.0548(15) Uani 1 1 d . . . . .
C4 C 0.7905(2) 0.6260(10) 0.5807(3) 0.0560(16) Uani 1 1 d . . . . .
H4 H 0.790623 0.751297 0.614510 0.067 Uiso 1 1 calc R . . . .
O1 O 0.4552(2) 0.1217(11) 0.8973(4) 0.1000(16) Uani 1 1 d . U . . .
C32 C 0.5123(2) 0.4749(12) 0.8954(3) 0.0562(15) Uani 1 1 d . . . . .
H32 H 0.496548 0.568675 0.924986 0.067 Uiso 1 1 calc R . . . .
C33 C 0.4943(4) 0.2605(16) 0.8657(6) 0.0950(18) Uani 1 1 d . U . . .
C5 C 0.7604(2) 0.6264(12) 0.5100(4) 0.0657(19) Uani 1 1 d . . . . .
H5 H 0.741404 0.755445 0.496414 0.079 Uiso 1 1 calc R . . . .
O2 O 0.4057(2) 0.3911(12) 0.8376(4) 0.109(2) Uani 1 1 d . . . . .
C36 C 0.4265(4) 0.2389(16) 0.8772(5) 0.0995(18) Uani 1 1 d . U . . .
C38 C 0.3936(5) -0.1033(17) 0.9661(5) 0.121(4) Uani 1 1 d . . . . .
H38A H 0.370100 -0.160648 0.989287 0.145 Uiso 1 1 calc R . . . .
H38B H 0.422219 -0.176078 0.975168 0.145 Uiso 1 1 calc R . . . .
C39 C 0.3437(4) 0.196(2) 0.9052(7) 0.125(4) Uani 1 1 d . . . . .
H39A H 0.346034 0.342028 0.932762 0.187 Uiso 1 1 calc GR . . . .
H39B H 0.320430 0.100379 0.921086 0.187 Uiso 1 1 calc GR . . . .
H39C H 0.335651 0.225976 0.850890 0.187 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
C15 C1 1.495(5) . ?
C15 C20 1.386(6) . ?
C15 C16 1.385(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.396(6) . ?
C10 C11 1.383(6) . ?
C9 C14 1.407(6) . ?
C9 C2 1.488(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.372(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(6) . ?
N1 C29 1.123(7) . ?
C2 C3 1.511(6) . ?
C2 C1 1.337(6) . ?
C13 H13 0.9300 . ?
C3 C8 1.368(6) . ?
C3 C4 1.367(7) . ?
C1 C21 1.502(6) . ?
C21 C26 1.398(6) . ?
C21 C22 1.384(7) . ?
C20 H20 0.9300 . ?
C20 C19 1.384(6) . ?
C24 C25 1.407(6) . ?
C24 C27 1.456(7) . ?
C24 C23 1.396(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.382(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.381(7) . ?
C28 C30 1.473(7) . ?
C28 C29 1.458(7) . ?
C28 C27 1.370(7) . ?
C25 H25 0.9300 . ?
C30 C35 1.418(7) . ?
C30 C31 1.400(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.375(7) . ?
C17 H17 0.9300 . ?
C27 H27 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.382(8) . ?
C8 H8 0.9300 . ?
C8 C7 1.399(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.399(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(8) . ?
C6 C5 1.337(9) . ?
C23 H23 0.9300 . ?
C7 H7 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.340(12) . ?
C37 C36 1.788(14) . ?
C37 C38 1.290(10) . ?
C37 C39 1.422(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(7) . ?
O1 C33 1.588(14) . ?
O1 C36 1.087(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.396(11) . ?
C5 H5 0.9300 . ?
O2 C36 1.209(9) . ?
C38 H38A 0.9300 . ?
C38 H38B 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 C15 C1 123.0(4) . . ?
C16 C15 C1 118.4(4) . . ?
C16 C15 C20 118.6(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.6(4) . . ?
C10 C9 C14 117.4(4) . . ?
C10 C9 C2 123.2(4) . . ?
C14 C9 C2 119.4(4) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
C9 C14 H14 119.0 . . ?
C13 C14 C9 122.0(4) . . ?
C13 C14 H14 119.0 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C9 C2 C3 114.8(3) . . ?
C1 C2 C9 123.2(4) . . ?
C1 C2 C3 121.9(4) . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C8 C3 C2 118.2(4) . . ?
C4 C3 C2 123.3(4) . . ?
C4 C3 C8 118.4(4) . . ?
C15 C1 C21 114.2(3) . . ?
C2 C1 C15 124.3(4) . . ?
C2 C1 C21 121.5(4) . . ?
C26 C21 C1 119.2(4) . . ?
C22 C21 C1 123.4(4) . . ?
C22 C21 C26 117.4(4) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.5(4) . . ?
C19 C20 H20 119.8 . . ?
C25 C24 C27 125.6(4) . . ?
C23 C24 C25 117.1(4) . . ?
C23 C24 C27 117.3(4) . . ?
C21 C26 H26 118.9 . . ?
C25 C26 C21 122.3(4) . . ?
C25 C26 H26 118.9 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C29 C28 C30 114.4(4) . . ?
C27 C28 C30 124.8(4) . . ?
C27 C28 C29 120.8(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C35 C30 C28 122.4(5) . . ?
C31 C30 C28 120.5(4) . . ?
C31 C30 C35 117.0(5) . . ?
N1 C29 C28 178.0(5) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C24 C27 H27 114.4 . . ?
C28 C27 C24 131.2(4) . . ?
C28 C27 H27 114.4 . . ?
C30 C35 H35 119.1 . . ?
C34 C35 C30 121.7(5) . . ?
C34 C35 H35 119.1 . . ?
C3 C8 H8 119.6 . . ?
C3 C8 C7 120.8(5) . . ?
C7 C8 H8 119.6 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.9(4) . . ?
C23 C22 H22 119.5 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(5) . . ?
C32 C31 H31 119.2 . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.3(5) . . ?
C24 C23 C22 121.7(5) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C8 C7 H7 120.2 . . ?
C6 C7 C8 119.7(5) . . ?
C6 C7 H7 120.2 . . ?
C35 C34 H34 120.8 . . ?
C33 C34 C35 118.4(7) . . ?
C33 C34 H34 120.8 . . ?
C38 C37 C36 129.3(8) . . ?
C38 C37 C39 122.7(10) . . ?
C39 C37 C36 107.7(8) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
C36 O1 C33 99.0(9) . . ?
C31 C32 H32 121.3 . . ?
C31 C32 C33 117.4(7) . . ?
C33 C32 H32 121.3 . . ?
C34 C33 O1 110.8(7) . . ?
C34 C33 C32 123.7(10) . . ?
C32 C33 O1 123.8(9) . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
O1 C36 C37 94.6(8) . . ?
O1 C36 O2 156.0(13) . . ?
O2 C36 C37 108.4(8) . . ?
C37 C38 H38A 120.0 . . ?
C37 C38 H38B 120.0 . . ?
H38A C38 H38B 120.0 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.157 0.192 0.541 11.1 0.2 ?
2 0.157 0.308 0.041 11.1 0.2 ?
3 0.297 0.620 0.967 13.2 0.4 ?
4 0.297 0.880 0.467 13.2 0.4 ?
5 0.703 0.120 0.533 13.2 0.4 ?
6 0.703 0.380 0.033 13.2 0.4 ?
7 0.843 0.692 0.959 11.1 0.2 ?
8 0.843 0.808 0.459 11.1 0.2 ?


_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 1.549
_oxdiff_exptl_absorpt_empirical_full_min 0.621
