# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_0610luo40
_database_code_depnum_ccdc_archive 'CCDC 1031864'
_audit_update_record             
;
2014-10-31 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;
_audit_creation_date             2013-06-13
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H23 N O2'
_chemical_formula_sum            'C28 H23 N O2'
_chemical_formula_weight         405.47
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.5662(7)
_cell_length_b                   10.3707(7)
_cell_length_c                   18.8464(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.582(7)
_cell_angle_gamma                90
_cell_volume                     2166.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3515
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4330
_cell_measurement_theta_min      2.9849
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11360
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.991
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00    7.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   -6.00   21.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -34.00   23.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -57.0000  -30.0000 57

#__ type_ start__ end____ width___ exp.time_
  4 omega  -28.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   19.0000 -180.0000 117

#__ type_ start__ end____ width___ exp.time_
  5 omega  -53.00   29.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889   77.0000  120.0000 82
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0637706000
_diffrn_orient_matrix_UB_12      0.0063216000
_diffrn_orient_matrix_UB_13      -0.0112929000
_diffrn_orient_matrix_UB_21      0.0056206000
_diffrn_orient_matrix_UB_22      0.0623074000
_diffrn_orient_matrix_UB_23      -0.0141467000
_diffrn_orient_matrix_UB_31      -0.0022608000
_diffrn_orient_matrix_UB_32      -0.0274611000
_diffrn_orient_matrix_UB_33      -0.0348167000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3461
_reflns_number_total             4411
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL-2012, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.044
_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)+(0.0489P)²+0.5937P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1244
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.72900(10) 0.74207(15) 0.04206(8) 0.0703(4) Uani 1 1 d . . . . .
O2 O 0.59291(10) 0.63837(13) -0.04740(7) 0.0534(3) Uani 1 1 d . . . . .
N1 N 0.33340(11) 0.81828(13) 0.03024(7) 0.0390(3) Uani 1 1 d . . . . .
C1 C 0.40917(13) 0.88416(16) 0.08965(8) 0.0376(4) Uani 1 1 d . . . . .
C2 C 0.52615(13) 0.85739(16) 0.08988(8) 0.0378(4) Uani 1 1 d . . . . .
C3 C 0.52049(13) 0.77259(16) 0.02886(8) 0.0380(4) Uani 1 1 d . . . . .
C4 C 0.40028(13) 0.75136(16) -0.00703(8) 0.0393(4) Uani 1 1 d . . . . .
C5 C 0.36771(14) 0.96003(16) 0.14361(8) 0.0395(4) Uani 1 1 d . . . . .
C6 C 0.41307(16) 1.08312(17) 0.16319(9) 0.0495(4) Uani 1 1 d . . . . .
H6 H 0.4650 1.1201 0.1393 0.059 Uiso 1 1 calc R U . . .
C7 C 0.38129(19) 1.15098(19) 0.21805(11) 0.0602(5) Uani 1 1 d . . . . .
H7 H 0.4127 1.2330 0.2310 0.072 Uiso 1 1 calc R U . . .
C8 C 0.30401(18) 1.0987(2) 0.25357(10) 0.0584(5) Uani 1 1 d . . . . .
H8 H 0.2832 1.1448 0.2904 0.070 Uiso 1 1 calc R U . . .
C9 C 0.25782(18) 0.9779(2) 0.23431(10) 0.0563(5) Uani 1 1 d . . . . .
H9 H 0.2048 0.9423 0.2579 0.068 Uiso 1 1 calc R U . . .
C10 C 0.28957(15) 0.90851(18) 0.17995(9) 0.0479(4) Uani 1 1 d . . . . .
H10 H 0.2581 0.8263 0.1677 0.057 Uiso 1 1 calc R U . . .
C11 C 0.20393(13) 0.83560(16) 0.00164(8) 0.0385(4) Uani 1 1 d . . . . .
C12 C 0.16103(15) 0.93021(19) -0.05055(9) 0.0501(4) Uani 1 1 d . . . . .
H12 H 0.2142 0.9857 -0.0641 0.060 Uiso 1 1 calc R U . . .
C13 C 0.03738(17) 0.9419(2) -0.08269(10) 0.0592(5) Uani 1 1 d . . . . .
H13 H 0.0078 1.0041 -0.1188 0.071 Uiso 1 1 calc R U . . .
C14 C -0.04107(16) 0.8625(2) -0.06148(10) 0.0589(5) Uani 1 1 d . . . . .
H14 H -0.1237 0.8708 -0.0831 0.071 Uiso 1 1 calc R U . . .
C15 C 0.00223(16) 0.7704(2) -0.00821(11) 0.0585(5) Uani 1 1 d . . . . .
H15 H -0.0513 0.7177 0.0070 0.070 Uiso 1 1 calc R U . . .
C16 C 0.12540(14) 0.75563(18) 0.02291(9) 0.0474(4) Uani 1 1 d . . . . .
H16 H 0.1547 0.6918 0.0581 0.057 Uiso 1 1 calc R U . . .
C17 C 0.63149(14) 0.90302(16) 0.14407(8) 0.0406(4) Uani 1 1 d . . . . .
C18 C 0.71842(14) 0.94193(17) 0.19000(8) 0.0428(4) Uani 1 1 d . . . . .
C19 C 0.82560(13) 0.98665(17) 0.24391(8) 0.0404(4) Uani 1 1 d . . . . .
C20 C 0.85548(18) 1.1156(2) 0.24990(11) 0.0601(5) Uani 1 1 d . . . . .
H20 H 0.8054 1.1753 0.2190 0.072 Uiso 1 1 calc R U . . .
C21 C 0.9596(2) 1.1568(2) 0.30165(12) 0.0731(6) Uani 1 1 d . . . . .
H21 H 0.9790 1.2441 0.3051 0.088 Uiso 1 1 calc R U . . .
C22 C 1.03447(18) 1.0708(3) 0.34776(11) 0.0717(7) Uani 1 1 d . . . . .
H22 H 1.1049 1.0987 0.3820 0.086 Uiso 1 1 calc R U . . .
C23 C 1.00422(18) 0.9437(3) 0.34276(12) 0.0761(7) Uani 1 1 d . . . . .
H23 H 1.0542 0.8847 0.3743 0.091 Uiso 1 1 calc R U . . .
C24 C 0.90069(16) 0.9011(2) 0.29173(11) 0.0585(5) Uani 1 1 d . . . . .
H24 H 0.8812 0.8139 0.2895 0.070 Uiso 1 1 calc R U . . .
C25 C 0.34066(18) 0.6733(3) -0.07410(11) 0.0553(5) Uani 1 1 d . . . . .
C26 C 0.62519(13) 0.71887(17) 0.01030(9) 0.0411(4) Uani 1 1 d . . . . .
C27 C 0.68688(15) 0.5816(2) -0.07368(10) 0.0539(5) Uani 1 1 d . . . . .
H27A H 0.7437 0.5353 -0.0340 0.065 Uiso 1 1 calc R U . . .
H27B H 0.7302 0.6478 -0.0920 0.065 Uiso 1 1 calc R U . . .
C28 C 0.62588(19) 0.4909(2) -0.13476(11) 0.0620(5) Uani 1 1 d . . . . .
H28A H 0.5710 0.5382 -0.1740 0.093 Uiso 1 1 calc R U . . .
H28B H 0.5821 0.4270 -0.1161 0.093 Uiso 1 1 calc R U . . .
H28C H 0.6854 0.4493 -0.1534 0.093 Uiso 1 1 calc R U . . .
H25A H 0.361(3) 0.587(3) -0.0679(17) 0.131(12) Uiso 1 1 d . . . . .
H25B H 0.261(3) 0.680(3) -0.0855(14) 0.101(9) Uiso 1 1 d . . . . .
H25C H 0.367(2) 0.696(2) -0.1166(14) 0.096(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C26 1.2031(19) . ?
O2 C26 1.337(2) . ?
O2 C27 1.4425(19) . ?
N1 C1 1.3887(19) . ?
N1 C4 1.3725(19) . ?
N1 C11 1.4507(18) . ?
C1 C2 1.380(2) . ?
C1 C5 1.470(2) . ?
C2 C3 1.434(2) . ?
C2 C17 1.429(2) . ?
C3 C4 1.379(2) . ?
C3 C26 1.463(2) . ?
C4 C25 1.494(2) . ?
C5 C6 1.389(2) . ?
C5 C10 1.387(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(2) . ?
C11 C16 1.372(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.194(2) . ?
C18 C19 1.437(2) . ?
C19 C20 1.378(3) . ?
C19 C24 1.381(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.368(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.360(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(3) . ?
C24 H24 0.9300 . ?
C25 H25A 0.93(3) . ?
C25 H25B 0.89(3) . ?
C25 H25C 0.96(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.498(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C26 O2 C27 118.13(13) . . ?
C1 N1 C11 125.85(13) . . ?
C4 N1 C1 110.07(12) . . ?
C4 N1 C11 123.04(12) . . ?
N1 C1 C5 124.45(13) . . ?
C2 C1 N1 107.22(13) . . ?
C2 C1 C5 128.21(14) . . ?
C1 C2 C3 107.49(13) . . ?
C1 C2 C17 124.81(14) . . ?
C17 C2 C3 127.64(14) . . ?
C2 C3 C26 125.00(13) . . ?
C4 C3 C2 107.46(13) . . ?
C4 C3 C26 127.54(14) . . ?
N1 C4 C3 107.75(13) . . ?
N1 C4 C25 121.03(14) . . ?
C3 C4 C25 131.22(15) . . ?
C6 C5 C1 120.16(15) . . ?
C10 C5 C1 121.49(15) . . ?
C10 C5 C6 118.20(15) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.32(17) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.81(19) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.43(17) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.40(18) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.84(17) . . ?
C9 C10 H10 119.6 . . ?
C12 C11 N1 118.47(14) . . ?
C16 C11 N1 121.06(14) . . ?
C16 C11 C12 120.38(15) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.29(17) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.42(17) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.94(17) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.18(18) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 119.75(17) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C2 178.98(17) . . ?
C17 C18 C19 178.04(18) . . ?
C20 C19 C18 121.11(16) . . ?
C20 C19 C24 118.27(16) . . ?
C24 C19 C18 120.61(16) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 118.99(19) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.9(2) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
C4 C25 H25A 112.4(19) . . ?
C4 C25 H25B 111.1(17) . . ?
C4 C25 H25C 113.2(15) . . ?
H25A C25 H25B 108(2) . . ?
H25A C25 H25C 102(2) . . ?
H25B C25 H25C 109(2) . . ?
O1 C26 O2 122.47(15) . . ?
O1 C26 C3 125.56(15) . . ?
O2 C26 C3 111.97(13) . . ?
O2 C27 H27A 110.4 . . ?
O2 C27 H27B 110.4 . . ?
O2 C27 C28 106.53(14) . . ?
H27A C27 H27B 108.6 . . ?
C28 C27 H27A 110.4 . . ?
C28 C27 H27B 110.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.977
_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.
;
_shelxl_version_number           2013-2
####################################################################### 
# 
# 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_140318_s3_zs
_database_code_depnum_ccdc_archive 'CCDC 1031865'
_audit_update_record             
;
2014-10-31 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;
_audit_creation_date             2014-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H18 I N O2'
_chemical_formula_sum            'C26 H18 I N O2'
_chemical_formula_weight         503.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         c15h12n2o3i1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2650(8)
_cell_length_b                   9.9045(9)
_cell_length_c                   12.9392(9)
_cell_angle_alpha                87.580(6)
_cell_angle_beta                 89.280(7)
_cell_angle_gamma                81.755(8)
_cell_volume                     1047.30(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2980
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4670
_cell_measurement_theta_min      3.3530
_shelx_estimated_absorpt_T_max   0.747
_shelx_estimated_absorpt_T_min   0.613
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8783
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.938
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   23.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5174  -99.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00    6.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5174  -99.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00    2.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5174  -99.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   -6.00   90.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3143   38.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   87.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3143 -178.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega   47.00   96.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3143 -178.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
  7 omega  -36.00   63.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3143  -19.0000 -180.0000 99

#__ type_ start__ end____ width___ exp.time_
  8 omega  -49.00  -16.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3143  -57.0000  -30.0000 33
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0722612000
_diffrn_orient_matrix_UB_12      -0.0232890000
_diffrn_orient_matrix_UB_13      0.0192899000
_diffrn_orient_matrix_UB_21      0.0245142000
_diffrn_orient_matrix_UB_22      0.0089693000
_diffrn_orient_matrix_UB_23      0.0513022000
_diffrn_orient_matrix_UB_31      -0.0411991000
_diffrn_orient_matrix_UB_32      0.0679866000
_diffrn_orient_matrix_UB_33      -0.0025477000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3502
_reflns_number_total             4278
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.053
_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)+(0.0270P)²+0.0739P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0754
_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:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8225(4) 0.2299(3) 0.4273(2) 0.0307(7) Uani 1 1 d . . . . .
C2 C 0.8504(4) 0.2897(3) 0.3355(2) 0.0331(7) Uani 1 1 d . . . . .
C3 C 1.1037(4) 0.3680(3) 0.3938(2) 0.0348(7) Uani 1 1 d . . . . .
C4 C 1.0685(4) 0.3108(3) 0.4931(2) 0.0305(7) Uani 1 1 d . . . . .
C5 C 1.1523(4) 0.3138(3) 0.5846(2) 0.0340(7) Uani 1 1 d . . . . .
C6 C 0.9320(4) 0.2036(3) 0.6159(2) 0.0322(7) Uani 1 1 d . . . . .
C7 C 0.9303(4) 0.2410(3) 0.5123(2) 0.0306(7) Uani 1 1 d . . . . .
C8 C 0.7521(4) 0.3028(3) 0.2400(2) 0.0341(7) Uani 1 1 d . . . . .
C9 C 0.5861(4) 0.3516(3) 0.2422(3) 0.0424(8) Uani 1 1 d . . . . .
H9 H 0.5346 0.3725 0.3050 0.051 Uiso 1 1 calc R . . . .
C10 C 0.4964(5) 0.3694(3) 0.1515(3) 0.0517(9) Uani 1 1 d . . . . .
H10 H 0.3853 0.4026 0.1536 0.062 Uiso 1 1 calc R . . . .
C11 C 0.5721(5) 0.3379(4) 0.0583(3) 0.0568(10) Uani 1 1 d . . . . .
H11 H 0.5118 0.3489 -0.0025 0.068 Uiso 1 1 calc R . . . .
C12 C 0.7359(5) 0.2903(4) 0.0551(3) 0.0546(10) Uani 1 1 d . . . . .
H12 H 0.7866 0.2696 -0.0080 0.066 Uiso 1 1 calc R . . . .
C13 C 0.8273(4) 0.2727(3) 0.1457(2) 0.0435(8) Uani 1 1 d . . . . .
H13 H 0.9386 0.2407 0.1429 0.052 Uiso 1 1 calc R . . . .
C14 C 1.3078(4) 0.3670(3) 0.6046(3) 0.0440(8) Uani 1 1 d . . . . .
H14A H 1.2930 0.4262 0.6618 0.066 Uiso 1 1 calc GR . . . .
H14B H 1.3388 0.4172 0.5442 0.066 Uiso 1 1 calc GR . . . .
H14C H 1.3921 0.2921 0.6206 0.066 Uiso 1 1 calc GR . . . .
C15 C 0.8164(4) 0.1374(3) 0.6826(2) 0.0321(7) Uani 1 1 d . . . . .
C16 C 0.8223(4) -0.0031(3) 0.6862(2) 0.0415(8) Uani 1 1 d . . . . .
H16 H 0.9003 -0.0563 0.6472 0.050 Uiso 1 1 calc R . . . .
C17 C 0.7138(5) -0.0651(4) 0.7468(3) 0.0503(9) Uani 1 1 d . . . . .
H17 H 0.7187 -0.1596 0.7485 0.060 Uiso 1 1 calc R . . . .
C18 C 0.5988(5) 0.0124(4) 0.8048(3) 0.0515(9) Uani 1 1 d . . . . .
H18 H 0.5258 -0.0294 0.8460 0.062 Uiso 1 1 calc R . . . .
C19 C 0.5914(4) 0.1517(4) 0.8020(3) 0.0528(10) Uani 1 1 d . . . . .
H19 H 0.5126 0.2042 0.8409 0.063 Uiso 1 1 calc R . . . .
C20 C 0.7008(4) 0.2144(3) 0.7417(3) 0.0442(8) Uani 1 1 d . . . . .
H20 H 0.6962 0.3088 0.7409 0.053 Uiso 1 1 calc R . . . .
C21 C 1.1080(4) 0.2356(3) 0.7669(2) 0.0337(7) Uani 1 1 d . . . . .
C22 C 1.1507(4) 0.1075(3) 0.8134(3) 0.0421(8) Uani 1 1 d . . . . .
H22 H 1.1540 0.0297 0.7752 0.050 Uiso 1 1 calc R . . . .
C23 C 1.1882(4) 0.0970(3) 0.9171(3) 0.0491(9) Uani 1 1 d . . . . .
H23 H 1.2149 0.0112 0.9494 0.059 Uiso 1 1 calc R . . . .
C24 C 1.1867(4) 0.2116(4) 0.9734(3) 0.0506(9) Uani 1 1 d . . . . .
H24 H 1.2143 0.2035 1.0431 0.061 Uiso 1 1 calc R . . . .
C25 C 1.1439(5) 0.3382(4) 0.9261(3) 0.0515(9) Uani 1 1 d . . . . .
H25 H 1.1433 0.4160 0.9639 0.062 Uiso 1 1 calc R . . . .
C26 C 1.1021(4) 0.3508(3) 0.8234(3) 0.0443(8) Uani 1 1 d . . . . .
H26 H 1.0700 0.4367 0.7923 0.053 Uiso 1 1 calc R . . . .
I1 I 0.63883(3) 0.10501(2) 0.43916(2) 0.05111(10) Uani 1 1 d . . . . .
N1 N 1.0676(3) 0.2493(2) 0.65859(19) 0.0327(6) Uani 1 1 d . . . . .
O1 O 0.9877(3) 0.3565(2) 0.31835(16) 0.0377(5) Uani 1 1 d . . . . .
O2 O 1.2158(3) 0.4261(2) 0.36530(17) 0.0480(6) Uani 1 1 d . . . . .


_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
C1 C2 1.337(4) . ?
C1 C7 1.441(4) . ?
C1 I1 2.092(3) . ?
C2 C8 1.479(4) . ?
C2 O1 1.404(3) . ?
C3 C4 1.426(4) . ?
C3 O1 1.396(4) . ?
C3 O2 1.204(4) . ?
C4 C5 1.382(4) . ?
C4 C7 1.432(4) . ?
C5 C14 1.487(4) . ?
C5 N1 1.369(4) . ?
C6 C7 1.375(4) . ?
C6 C15 1.482(4) . ?
C6 N1 1.396(4) . ?
C8 C9 1.388(4) . ?
C8 C13 1.386(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(5) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.385(4) . ?
C15 C20 1.379(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(4) . ?
C21 C26 1.376(4) . ?
C21 N1 1.441(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(4) . ?
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
C2 C1 C7 119.4(3) . . ?
C2 C1 I1 118.8(2) . . ?
C7 C1 I1 121.5(2) . . ?
C1 C2 C8 129.7(3) . . ?
C1 C2 O1 121.5(3) . . ?
O1 C2 C8 108.8(2) . . ?
O1 C3 C4 114.4(3) . . ?
O2 C3 C4 130.3(3) . . ?
O2 C3 O1 115.2(3) . . ?
C3 C4 C7 122.7(3) . . ?
C5 C4 C3 128.4(3) . . ?
C5 C4 C7 108.9(3) . . ?
C4 C5 C14 129.9(3) . . ?
N1 C5 C4 106.3(3) . . ?
N1 C5 C14 123.8(3) . . ?
C7 C6 C15 132.2(3) . . ?
C7 C6 N1 107.2(3) . . ?
N1 C6 C15 120.5(3) . . ?
C4 C7 C1 118.0(3) . . ?
C6 C7 C1 135.1(3) . . ?
C6 C7 C4 106.8(3) . . ?
C9 C8 C2 121.0(3) . . ?
C13 C8 C2 119.9(3) . . ?
C13 C8 C9 119.1(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 119.9(3) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C6 120.5(3) . . ?
C20 C15 C6 120.8(3) . . ?
C20 C15 C16 118.8(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.3(3) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 N1 120.0(3) . . ?
C26 C21 C22 120.5(3) . . ?
C26 C21 N1 119.5(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.5(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C5 N1 C6 110.9(2) . . ?
C5 N1 C21 124.8(3) . . ?
C6 N1 C21 124.3(2) . . ?
C3 O1 C2 123.9(2) . . ?

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 C8 C9 50.5(5) . . . . ?
C1 C2 C8 C13 -132.8(3) . . . . ?
C1 C2 O1 C3 -0.8(4) . . . . ?
C2 C1 C7 C4 -3.0(4) . . . . ?
C2 C1 C7 C6 173.8(3) . . . . ?
C2 C8 C9 C10 177.0(3) . . . . ?
C2 C8 C13 C12 -177.4(3) . . . . ?
C3 C4 C5 C14 -5.2(5) . . . . ?
C3 C4 C5 N1 177.9(3) . . . . ?
C3 C4 C7 C1 -0.6(4) . . . . ?
C3 C4 C7 C6 -178.2(3) . . . . ?
C4 C3 O1 C2 -2.6(4) . . . . ?
C4 C5 N1 C6 0.7(3) . . . . ?
C4 C5 N1 C21 -176.7(2) . . . . ?
C5 C4 C7 C1 178.1(2) . . . . ?
C5 C4 C7 C6 0.5(3) . . . . ?
C6 C15 C16 C17 -179.1(3) . . . . ?
C6 C15 C20 C19 178.7(3) . . . . ?
C7 C1 C2 C8 -174.5(3) . . . . ?
C7 C1 C2 O1 3.7(4) . . . . ?
C7 C4 C5 C14 176.2(3) . . . . ?
C7 C4 C5 N1 -0.7(3) . . . . ?
C7 C6 C15 C16 82.7(4) . . . . ?
C7 C6 C15 C20 -96.9(4) . . . . ?
C7 C6 N1 C5 -0.4(3) . . . . ?
C7 C6 N1 C21 176.9(2) . . . . ?
C8 C2 O1 C3 177.8(2) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C8 C13 C12 -0.6(5) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C11 C12 C13 C8 0.3(5) . . . . ?
C13 C8 C9 C10 0.3(5) . . . . ?
C14 C5 N1 C6 -176.5(3) . . . . ?
C14 C5 N1 C21 6.2(4) . . . . ?
C15 C6 C7 C1 -1.6(6) . . . . ?
C15 C6 C7 C4 175.5(3) . . . . ?
C15 C6 N1 C5 -176.6(3) . . . . ?
C15 C6 N1 C21 0.8(4) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C16 C15 C20 C19 -0.9(5) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C18 C19 C20 C15 1.0(5) . . . . ?
C20 C15 C16 C17 0.5(5) . . . . ?
C21 C22 C23 C24 -1.3(5) . . . . ?
C22 C21 C26 C25 2.0(5) . . . . ?
C22 C21 N1 C5 -117.8(3) . . . . ?
C22 C21 N1 C6 65.3(4) . . . . ?
C22 C23 C24 C25 1.3(6) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C24 C25 C26 C21 -2.0(6) . . . . ?
C26 C21 C22 C23 -0.4(5) . . . . ?
C26 C21 N1 C5 62.9(4) . . . . ?
C26 C21 N1 C6 -114.1(3) . . . . ?
I1 C1 C2 C8 12.1(4) . . . . ?
I1 C1 C2 O1 -169.70(19) . . . . ?
I1 C1 C7 C4 170.2(2) . . . . ?
I1 C1 C7 C6 -12.9(5) . . . . ?
N1 C6 C7 C1 -177.1(3) . . . . ?
N1 C6 C7 C4 0.0(3) . . . . ?
N1 C6 C15 C16 -102.2(3) . . . . ?
N1 C6 C15 C20 78.2(4) . . . . ?
N1 C21 C22 C23 -179.7(3) . . . . ?
N1 C21 C26 C25 -178.6(3) . . . . ?
O1 C2 C8 C9 -127.9(3) . . . . ?
O1 C2 C8 C13 48.8(3) . . . . ?
O1 C3 C4 C5 -175.2(3) . . . . ?
O1 C3 C4 C7 3.2(4) . . . . ?
O2 C3 C4 C5 3.5(6) . . . . ?
O2 C3 C4 C7 -178.1(3) . . . . ?
O2 C3 O1 C2 178.5(3) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
