# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_bm3-459-pb
_database_code_depnum_ccdc_archive 'CCDC 1938577'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL
Switzerland
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-10-08 downloaded from the CCDC.
;
_audit_creation_date             2019-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H31 N O4'
_chemical_formula_sum            'C26 H31 N O4'
_chemical_formula_weight         421.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H31 N1 O4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.11470(19)
_cell_length_b                   12.70487(14)
_cell_length_c                   22.6264(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4632.42(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10757
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      73.4270
_cell_measurement_theta_min      4.7430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018).
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model.
 Empirical absorption correction using spherical harmonics 
 as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0426
0 0 -1 0.0164
1 1 0 0.0746
-2 1 2 0.0434
1 -1 -1 0.0396
2 -1 -2 0.0466
-1 -2 -2 0.1562
5 -2 4 0.0661
-2 1 -5 0.0230

_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.059
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -0.0000 1.0000 0.0677 -0.0073 -0.0003
0.0000 0.0000 -1.0000 -0.0677 0.0073 0.0003
1.0000 1.0000 0.0000 0.0059 0.0488 0.1464
-2.0000 1.0000 2.0000 0.1120 -0.2342 0.0491
1.0000 -1.0000 -1.0000 -0.0541 0.1375 -0.0817
2.0000 -1.0000 -2.0000 -0.1120 0.2342 -0.0491
-1.0000 -2.0000 -2.0000 -0.1375 0.0065 -0.2599
5.0000 -2.0000 4.0000 0.3273 0.4997 -0.0685
-2.0000 1.0000 -5.0000 -0.3618 -0.1833 0.0513

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33970
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.601
_diffrn_reflns_theta_min         3.907
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -19.00   1.00   10.00    --  -43.01 -57.00  30.00   94
  2  ω   -122.00 -88.00   1.00   10.00    --  -43.01 -99.00-180.00   34
  3  ω   -123.00 -82.00   1.00   10.00    --  -43.01 -99.00 120.00   41
  4  ω    -87.00 -24.00   1.00   10.00    --  -43.01 125.00-120.00   63
  5  ω    -67.00  28.00   1.00   10.00    --  -43.01  57.00-180.00   95
  6  ω     86.00 151.00   1.00   40.00    --  105.68  45.00  60.00   65
  7  ω    148.00 174.00   1.00   40.00    --  105.68  30.00 -60.00   26
  8  ω     35.00 118.00   1.00   40.00    --  105.68-125.00-150.00   83
  9  ω     50.00 116.00   1.00   40.00    --  105.68-125.00 -30.00   66
 10  ω     98.00 138.00   1.00   40.00    --  105.68 -77.00 120.00   40
 11  ω     49.00  97.00   1.00   40.00    --  105.68-125.00 150.00   48
 12  ω     49.00  75.00   1.00   40.00    --  105.68 -77.00 120.00   26
 13  ω     49.00 138.00   1.00   40.00    --  105.68 -77.00 -60.00   89
 14  ω     80.00 176.00   1.00   40.00    --  105.68  77.00 -30.00   96
 15  ω     78.00 174.00   1.00   40.00    --  105.68  77.00   0.00   96
 16  ω     67.00 112.00   1.00   40.00    --  105.68-125.00  90.00   45
 17  ω     79.00 119.00   1.00   40.00    --  105.68  61.00 -90.00   40
 18  ω    141.00 174.00   1.00   40.00    --  105.68  61.00 -90.00   33
 19  ω     77.00 174.00   1.00   40.00    --  105.68  61.00  90.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0097645000
_diffrn_orient_matrix_UB_12      -0.0038315000
_diffrn_orient_matrix_UB_13      0.0676931000
_diffrn_orient_matrix_UB_21      0.0894830000
_diffrn_orient_matrix_UB_22      -0.0406947000
_diffrn_orient_matrix_UB_23      -0.0072723000
_diffrn_orient_matrix_UB_31      0.0322070000
_diffrn_orient_matrix_UB_32      0.1141638000
_diffrn_orient_matrix_UB_33      -0.0003007000
_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                3975
_reflns_number_total             4653
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.00029(6)
_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   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.022
_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)+(0.0481P)²+1.3873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1A), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.45528(6) 0.50928(7) 0.41250(4) 0.0300(2) Uani 1 1 d . . . . .
O2 O 0.53779(6) 0.36654(7) 0.41275(4) 0.0293(2) Uani 1 1 d . . . . .
O3 O 0.53933(6) 0.29216(7) 0.28138(4) 0.0291(2) Uani 1 1 d . . . . .
O4 O 0.65603(5) 0.37057(7) 0.31250(4) 0.02652(19) Uani 1 1 d . . . . .
N1 N 0.62433(6) 0.68451(8) 0.23119(4) 0.0238(2) Uani 1 1 d . . . . .
H1 H 0.5797(11) 0.7204(13) 0.2322(7) 0.033(4) Uiso 1 1 d . . . . .
C1 C 0.61570(7) 0.57572(9) 0.24995(5) 0.0232(2) Uani 1 1 d . . . . .
H1A H 0.670275 0.545098 0.258272 0.028 Uiso 1 1 calc R . . . .
C2 C 0.56111(7) 0.57418(9) 0.30610(5) 0.0209(2) Uani 1 1 d . . . . .
C3 C 0.47726(7) 0.53372(9) 0.28778(5) 0.0229(2) Uani 1 1 d . . . . .
H3 H 0.427874 0.564928 0.305994 0.027 Uiso 1 1 calc R . . . .
C4 C 0.47654(8) 0.51396(10) 0.22182(5) 0.0280(3) Uani 1 1 d . . . . .
H4A H 0.448829 0.570933 0.201209 0.034 Uiso 1 1 calc R . . . .
H4B H 0.448311 0.448483 0.212779 0.034 Uiso 1 1 calc R . . . .
C5 C 0.56863(8) 0.50797(10) 0.20391(5) 0.0277(3) Uani 1 1 d . . . . .
H5A H 0.576617 0.535762 0.164389 0.033 Uiso 1 1 calc R . . . .
H5B H 0.588087 0.435739 0.204849 0.033 Uiso 1 1 calc R . . . .
C6 C 0.57862(7) 0.65676(9) 0.35148(5) 0.0206(2) Uani 1 1 d . . . . .
C7 C 0.65042(8) 0.64997(10) 0.38492(6) 0.0296(3) Uani 1 1 d . . . . .
H7 H 0.682849 0.589556 0.382689 0.036 Uiso 1 1 calc R . . . .
C8 C 0.67485(8) 0.73182(10) 0.42175(6) 0.0320(3) Uani 1 1 d . . . . .
H8 H 0.723640 0.725240 0.443396 0.038 Uiso 1 1 calc R . . . .
C9 C 0.62808(7) 0.82334(9) 0.42702(5) 0.0224(2) Uani 1 1 d . . . . .
C10 C 0.55302(8) 0.82560(9) 0.39653(5) 0.0255(2) Uani 1 1 d . . . . .
H10 H 0.518103 0.883250 0.401348 0.031 Uiso 1 1 calc R . . . .
C11 C 0.52859(7) 0.74455(10) 0.35916(5) 0.0250(2) Uani 1 1 d . . . . .
H11 H 0.478313 0.749186 0.339142 0.030 Uiso 1 1 calc R . . . .
C12 C 0.65729(8) 0.91763(10) 0.46405(5) 0.0284(3) Uani 1 1 d . . . . .
C13 C 0.61425(10) 0.91497(13) 0.52431(6) 0.0434(4) Uani 1 1 d . . . . .
H13A H 0.631761 0.974407 0.547356 0.065 Uiso 1 1 calc GR . . . .
H13B H 0.628771 0.851175 0.544559 0.065 Uiso 1 1 calc GR . . . .
H13C H 0.555215 0.917673 0.518835 0.065 Uiso 1 1 calc GR . . . .
C14 C 0.63604(10) 1.02114(11) 0.43226(7) 0.0396(3) Uani 1 1 d . . . . .
H14A H 0.661834 1.021852 0.394013 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.656053 1.079494 0.455136 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.576963 1.026705 0.427768 0.059 Uiso 1 1 calc GR . . . .
C15 C 0.75158(9) 0.91542(11) 0.47335(6) 0.0342(3) Uani 1 1 d . . . . .
H15A H 0.766187 0.855287 0.496844 0.051 Uiso 1 1 calc GR . . . .
H15B H 0.768673 0.978478 0.493306 0.051 Uiso 1 1 calc GR . . . .
H15C H 0.778885 0.911104 0.435718 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.53266(7) 0.46411(9) 0.32560(5) 0.0210(2) Uani 1 1 d . . . . .
C17 C 0.50383(7) 0.45197(9) 0.38829(5) 0.0224(2) Uani 1 1 d . . . . .
C18 C 0.51127(11) 0.34252(12) 0.47232(6) 0.0422(4) Uani 1 1 d . . . . .
H18A H 0.451818 0.338290 0.473537 0.063 Uiso 1 1 calc GR . . . .
H18B H 0.529819 0.396975 0.498607 0.063 Uiso 1 1 calc GR . . . .
H18C H 0.534584 0.276373 0.484357 0.063 Uiso 1 1 calc GR . . . .
C19 C 0.57440(7) 0.36624(9) 0.30339(5) 0.0219(2) Uani 1 1 d . . . . .
C20 C 0.70121(10) 0.27789(12) 0.29445(8) 0.0460(4) Uani 1 1 d . . . . .
H20A H 0.689916 0.263398 0.253595 0.069 Uiso 1 1 calc GR . . . .
H20B H 0.684161 0.219023 0.318114 0.069 Uiso 1 1 calc GR . . . .
H20C H 0.759613 0.289617 0.299635 0.069 Uiso 1 1 calc GR . . . .
C21 C 0.67739(7) 0.71254(9) 0.18578(5) 0.0223(2) Uani 1 1 d . . . . .
C22 C 0.67099(8) 0.81449(9) 0.16195(6) 0.0275(3) Uani 1 1 d . . . . .
H22 H 0.628537 0.858714 0.174557 0.033 Uiso 1 1 calc R . . . .
C23 C 0.72680(9) 0.84985(10) 0.12014(6) 0.0326(3) Uani 1 1 d . . . . .
H23 H 0.721322 0.917386 0.104780 0.039 Uiso 1 1 calc R . . . .
C24 C 0.79115(8) 0.78556(11) 0.10074(6) 0.0327(3) Uani 1 1 d . . . . .
H24 H 0.829587 0.810167 0.073367 0.039 Uiso 1 1 calc R . . . .
C25 C 0.79693(8) 0.68415(10) 0.12295(5) 0.0288(3) Uani 1 1 d . . . . .
H25 H 0.839312 0.640264 0.109871 0.035 Uiso 1 1 calc R . . . .
C26 C 0.74052(7) 0.64693(9) 0.16441(5) 0.0248(2) Uani 1 1 d . . . . .
H26 H 0.744673 0.578083 0.178052 0.030 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C17 1.2011(15) . ?
O2 C17 1.3357(15) . ?
O2 C18 1.4466(15) . ?
O3 C19 1.2055(15) . ?
O4 C19 1.3326(15) . ?
O4 C20 1.4434(16) . ?
N1 H1 0.851(18) . ?
N1 C1 1.4526(15) . ?
N1 C21 1.3834(15) . ?
C1 H1A 0.9800 . ?
C1 C2 1.5454(15) . ?
C1 C5 1.5497(16) . ?
C2 C3 1.5038(15) . ?
C2 C6 1.4949(15) . ?
C2 C16 1.5363(15) . ?
C3 H3 0.9800 . ?
C3 C4 1.5134(16) . ?
C3 C16 1.5204(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.5402(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.3851(17) . ?
C6 C11 1.3872(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.3895(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.3908(17) . ?
C9 C10 1.3929(17) . ?
C9 C12 1.5358(16) . ?
C10 H10 0.9300 . ?
C10 C11 1.3894(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.5302(18) . ?
C12 C14 1.5376(19) . ?
C12 C15 1.5342(19) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.5004(15) . ?
C16 C19 1.5004(16) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.4068(16) . ?
C21 C26 1.4012(17) . ?
C22 H22 0.9300 . ?
C22 C23 1.3805(18) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.3860(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.3892(17) . ?
C26 H26 0.9300 . ?

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
C17 O2 C18 115.88(10) . . ?
C19 O4 C20 114.86(10) . . ?
C1 N1 H1 114.9(11) . . ?
C21 N1 H1 113.9(11) . . ?
C21 N1 C1 121.41(10) . . ?
N1 C1 H1A 110.4 . . ?
N1 C1 C2 107.87(9) . . ?
N1 C1 C5 112.27(9) . . ?
C2 C1 H1A 110.4 . . ?
C2 C1 C5 105.48(9) . . ?
C5 C1 H1A 110.4 . . ?
C3 C2 C1 106.81(9) . . ?
C3 C2 C16 60.00(7) . . ?
C6 C2 C1 116.64(9) . . ?
C6 C2 C3 126.79(10) . . ?
C6 C2 C16 119.85(9) . . ?
C16 C2 C1 114.68(9) . . ?
C2 C3 H3 118.4 . . ?
C2 C3 C4 109.59(10) . . ?
C2 C3 C16 61.06(7) . . ?
C4 C3 H3 118.4 . . ?
C4 C3 C16 117.59(10) . . ?
C16 C3 H3 118.4 . . ?
C3 C4 H4A 110.7 . . ?
C3 C4 H4B 110.7 . . ?
C3 C4 C5 105.09(9) . . ?
H4A C4 H4B 108.8 . . ?
C5 C4 H4A 110.7 . . ?
C5 C4 H4B 110.7 . . ?
C1 C5 H5A 110.6 . . ?
C1 C5 H5B 110.6 . . ?
C4 C5 C1 105.50(9) . . ?
C4 C5 H5A 110.6 . . ?
C4 C5 H5B 110.6 . . ?
H5A C5 H5B 108.8 . . ?
C7 C6 C2 119.30(10) . . ?
C7 C6 C11 117.85(10) . . ?
C11 C6 C2 122.72(10) . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.18(11) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.57(11) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C10 116.45(11) . . ?
C8 C9 C12 122.20(11) . . ?
C10 C9 C12 121.36(11) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.16(11) . . ?
C11 C10 H10 118.9 . . ?
C6 C11 C10 120.49(11) . . ?
C6 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C9 C12 C14 110.10(10) . . ?
C13 C12 C9 109.27(10) . . ?
C13 C12 C14 109.56(12) . . ?
C13 C12 C15 109.05(11) . . ?
C15 C12 C9 111.35(10) . . ?
C15 C12 C14 107.48(11) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C16 C2 58.94(7) . . ?
C17 C16 C2 117.23(9) . . ?
C17 C16 C3 114.21(9) . . ?
C19 C16 C2 121.63(9) . . ?
C19 C16 C3 123.83(9) . . ?
C19 C16 C17 111.73(9) . . ?
O1 C17 O2 124.78(11) . . ?
O1 C17 C16 124.80(11) . . ?
O2 C17 C16 110.39(9) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 O4 123.99(11) . . ?
O3 C19 C16 125.12(11) . . ?
O4 C19 C16 110.88(10) . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 118.44(11) . . ?
N1 C21 C26 123.50(11) . . ?
C26 C21 C22 117.96(11) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.96(12) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.72(12) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.78(12) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.15(12) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.37(11) . . ?
C25 C26 H26 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 105.41(10) . . . . ?
N1 C1 C2 C6 -42.95(13) . . . . ?
N1 C1 C2 C16 169.56(9) . . . . ?
N1 C1 C5 C4 -91.34(11) . . . . ?
N1 C21 C22 C23 174.43(12) . . . . ?
N1 C21 C26 C25 -173.31(11) . . . . ?
C1 N1 C21 C22 167.58(11) . . . . ?
C1 N1 C21 C26 -16.23(17) . . . . ?
C1 C2 C3 C4 -2.18(12) . . . . ?
C1 C2 C3 C16 109.22(10) . . . . ?
C1 C2 C6 C7 -71.69(14) . . . . ?
C1 C2 C6 C11 103.95(13) . . . . ?
C1 C2 C16 C3 -95.87(10) . . . . ?
C1 C2 C16 C17 160.93(10) . . . . ?
C1 C2 C16 C19 17.23(15) . . . . ?
C2 C1 C5 C4 25.88(12) . . . . ?
C2 C3 C4 C5 18.32(13) . . . . ?
C2 C3 C16 C17 108.35(10) . . . . ?
C2 C3 C16 C19 -109.47(12) . . . . ?
C2 C6 C7 C8 171.18(12) . . . . ?
C2 C6 C11 C10 -171.72(11) . . . . ?
C2 C16 C17 O1 48.11(16) . . . . ?
C2 C16 C17 O2 -133.82(10) . . . . ?
C2 C16 C19 O3 -128.14(12) . . . . ?
C2 C16 C19 O4 53.38(13) . . . . ?
C3 C2 C6 C7 147.14(12) . . . . ?
C3 C2 C6 C11 -37.22(17) . . . . ?
C3 C2 C16 C17 -103.20(11) . . . . ?
C3 C2 C16 C19 113.10(12) . . . . ?
C3 C4 C5 C1 -27.09(12) . . . . ?
C3 C16 C17 O1 -18.00(16) . . . . ?
C3 C16 C17 O2 160.07(9) . . . . ?
C3 C16 C19 O3 -56.61(16) . . . . ?
C3 C16 C19 O4 124.92(11) . . . . ?
C4 C3 C16 C2 98.25(11) . . . . ?
C4 C3 C16 C17 -153.40(10) . . . . ?
C4 C3 C16 C19 -11.22(16) . . . . ?
C5 C1 C2 C3 -14.76(12) . . . . ?
C5 C1 C2 C6 -163.12(10) . . . . ?
C5 C1 C2 C16 49.39(12) . . . . ?
C6 C2 C3 C4 141.98(11) . . . . ?
C6 C2 C3 C16 -106.62(12) . . . . ?
C6 C2 C16 C3 117.77(12) . . . . ?
C6 C2 C16 C17 14.57(15) . . . . ?
C6 C2 C16 C19 -129.13(11) . . . . ?
C6 C7 C8 C9 0.6(2) . . . . ?
C7 C6 C11 C10 3.97(17) . . . . ?
C7 C8 C9 C10 4.09(19) . . . . ?
C7 C8 C9 C12 -175.55(12) . . . . ?
C8 C9 C10 C11 -4.78(18) . . . . ?
C8 C9 C12 C13 -99.20(15) . . . . ?
C8 C9 C12 C14 140.43(13) . . . . ?
C8 C9 C12 C15 21.32(16) . . . . ?
C9 C10 C11 C6 0.80(18) . . . . ?
C10 C9 C12 C13 81.18(15) . . . . ?
C10 C9 C12 C14 -39.19(16) . . . . ?
C10 C9 C12 C15 -158.30(11) . . . . ?
C11 C6 C7 C8 -4.66(19) . . . . ?
C12 C9 C10 C11 174.86(11) . . . . ?
C16 C2 C3 C4 -111.40(10) . . . . ?
C16 C2 C6 C7 74.04(14) . . . . ?
C16 C2 C6 C11 -110.32(13) . . . . ?
C16 C3 C4 C5 -48.51(13) . . . . ?
C17 C16 C19 O3 86.38(14) . . . . ?
C17 C16 C19 O4 -92.10(11) . . . . ?
C18 O2 C17 O1 1.42(18) . . . . ?
C18 O2 C17 C16 -176.65(11) . . . . ?
C19 C16 C17 O1 -164.75(11) . . . . ?
C19 C16 C17 O2 13.32(13) . . . . ?
C20 O4 C19 O3 -0.65(17) . . . . ?
C20 O4 C19 C16 177.85(11) . . . . ?
C21 N1 C1 C2 172.76(10) . . . . ?
C21 N1 C1 C5 -71.44(14) . . . . ?
C21 C22 C23 C24 -0.3(2) . . . . ?
C22 C21 C26 C25 2.89(17) . . . . ?
C22 C23 C24 C25 1.8(2) . . . . ?
C23 C24 C25 C26 -0.8(2) . . . . ?
C24 C25 C26 C21 -1.54(19) . . . . ?
C26 C21 C22 C23 -1.97(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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.912
_oxdiff_exptl_absorpt_empirical_full_min 0.715
