# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shiweiyu_0525-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2086454'
loop_
_audit_author_name
_audit_author_address
'Yongliang Shao'
;State Key Laboratory of Applied Organic Chemistry
China
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_audit_creation_date             2021-05-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H29 I N2 O6'
_chemical_formula_sum            'C28 H29 I N2 O6'
_chemical_formula_weight         616.43
_chemical_absolute_configuration ad
_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'
I I -0.3257 6.8362 '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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   11.68300(10)
_cell_length_b                   11.68300(10)
_cell_length_c                   39.0801(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5334.14(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21452
_cell_measurement_temperature    301.00(10)
_cell_measurement_theta_max      76.3190
_cell_measurement_theta_min      3.9390
_shelx_estimated_absorpt_T_max   0.695
_shelx_estimated_absorpt_T_min   0.507
_exptl_absorpt_coefficient_mu    9.809
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            36485
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.564
_diffrn_reflns_theta_min         3.949
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.00(10)
_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 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     92.00 121.00   0.50    0.23    --  104.25  30.00  30.00   58
  2  ω     99.00 144.00   0.50    0.23    --  104.25  45.00 100.00   90
  3  ω    150.00 175.00   0.50    0.23    --  104.25  45.00 100.00   50
  4  ω     91.00 117.00   0.50    0.14    --   46.32 148.00 -33.00   52
  5  ω     94.00 177.00   0.50    0.23    --  104.25  30.00-180.00  166
  6  ω     36.00  61.00   0.50    0.23    --  104.25 -77.00 -60.00   50
  7  ω     43.00  70.00   0.50    0.23    --  104.25 -61.00-150.00   54
  8  ω     32.00  65.00   0.50    0.23    --  104.25 -61.00 -60.00   66
  9  ω     73.00 104.00   0.50    0.23    --  104.25 -77.00 -60.00   62
 10  ω     44.00  70.00   0.50    0.23    --  104.25 -61.00  90.00   52
 11  ω    -25.00  66.00   0.50    0.14    --   46.32 -76.00 153.00  182
 12  ω    -26.00  14.00   0.50    0.14    --   46.32 -19.00 150.00   80
 13  ω   -118.00 -90.00   0.50    0.23    -- -102.00 -45.00  30.00   56
 14  ω   -174.00 -82.00   0.50    0.23    -- -102.00-123.00  82.00  184
 15  ω   -119.00 -94.00   0.50    0.14    --  -46.32-125.00  30.00   50
 16  ω   -100.00 -74.00   0.50    0.14    --  -46.32-125.00 -90.00   52
 17  ω   -171.00-135.00   0.50    0.23    -- -102.00 -45.00  30.00   72
 18  ω    -96.00 -71.00   0.50    0.23    -- -102.00 125.00 150.00   50
 19  ω    -54.00 -29.00   0.50    0.23    -- -102.00 125.00 150.00   50
 20  ω    -16.00  29.00   0.50    0.14    --  -46.32  19.00 -90.00   90
 21  ω    -80.00 -35.00   0.50    0.23    -- -102.00  77.00-180.00   90
 22  ω    -81.00 -55.00   0.50    0.23    -- -102.00  76.00 -80.00   52
 23  ω    -69.00 -30.00   0.50    0.23    -- -102.00  61.00 120.00   78
 24  ω    -65.00 -35.00   0.50    0.23    -- -102.00  61.00 150.00   60
 25  ω     34.00  83.00   0.50    0.23    --  104.25-123.00  82.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0662355000
_diffrn_orient_matrix_UB_12      -0.0718892000
_diffrn_orient_matrix_UB_13      0.0264474000
_diffrn_orient_matrix_UB_21      0.0316155000
_diffrn_orient_matrix_UB_22      0.1098416000
_diffrn_orient_matrix_UB_23      0.0196145000
_diffrn_orient_matrix_UB_31      -0.1095954000
_diffrn_orient_matrix_UB_32      -0.0117158000
_diffrn_orient_matrix_UB_33      0.0216910000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.677
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                5145
_reflns_number_total             5511
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 1958 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+1.0567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0627
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C20(H20), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C3(H3), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13),
 C15(H15)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C)
;
_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
I1 I 0.69101(2) 1.09429(2) 0.73212(2) 0.06556(10) Uani 1 1 d . . . . .
O1 O 0.4468(2) 0.7214(2) 0.61194(7) 0.0573(6) Uani 1 1 d . . . . .
O2 O 0.35400(17) 1.07122(18) 0.63910(5) 0.0381(4) Uani 1 1 d . . . . .
O3 O 0.3207(2) 0.9185(2) 0.57092(6) 0.0479(5) Uani 1 1 d . . . . .
O4 O 0.2880(2) 1.1097(2) 0.56508(6) 0.0502(5) Uani 1 1 d . . . . .
O5 O 0.1920(2) 1.3653(3) 0.64644(9) 0.0739(9) Uani 1 1 d . . . . .
O6 O 0.3815(2) 1.3271(3) 0.64962(9) 0.0725(9) Uani 1 1 d . . . . .
N1 N 0.8001(3) 0.6950(3) 0.54770(8) 0.0630(8) Uani 1 1 d . . . . .
N2 N 0.6293(2) 0.7159(2) 0.59199(7) 0.0457(6) Uani 1 1 d . . . . .
H2 H 0.693635 0.751392 0.592982 0.055 Uiso 1 1 calc R U . . .
C1 C 0.8872(5) 0.6853(5) 0.52642(13) 0.0836(14) Uani 1 1 d . . . . .
H1 H 0.945473 0.739367 0.527549 0.100 Uiso 1 1 calc R U . . .
C2 C 0.8961(6) 0.5965(6) 0.50196(13) 0.0944(18) Uani 1 1 d . . . . .
H2A H 0.958699 0.593729 0.487291 0.113 Uiso 1 1 calc R U . . .
C3 C 0.8139(5) 0.5159(5) 0.49988(12) 0.0819(15) Uani 1 1 d . . . . .
H3 H 0.819544 0.457026 0.483944 0.098 Uiso 1 1 calc R U . . .
C4 C 0.7195(4) 0.5219(4) 0.52214(9) 0.0649(11) Uani 1 1 d . . . . .
C5 C 0.6299(5) 0.4416(4) 0.52244(12) 0.0781(14) Uani 1 1 d . . . . .
H5 H 0.630495 0.381068 0.506994 0.094 Uiso 1 1 calc R U . . .
C6 C 0.5427(5) 0.4518(4) 0.54512(12) 0.0747(13) Uani 1 1 d . . . . .
H6 H 0.484426 0.397619 0.545060 0.090 Uiso 1 1 calc R U . . .
C7 C 0.5385(4) 0.5424(3) 0.56868(10) 0.0579(9) Uani 1 1 d . . . . .
H7 H 0.478008 0.547709 0.584088 0.070 Uiso 1 1 calc R U . . .
C8 C 0.6236(3) 0.6231(3) 0.56892(8) 0.0459(8) Uani 1 1 d . . . . .
C9 C 0.7170(3) 0.6146(3) 0.54584(8) 0.0517(9) Uani 1 1 d . . . . .
C10 C 0.5447(3) 0.7558(3) 0.61290(8) 0.0415(7) Uani 1 1 d . . . . .
C11 C 0.5828(3) 0.8443(2) 0.63823(7) 0.0374(6) Uani 1 1 d . . . . .
C12 C 0.6843(3) 0.8258(3) 0.65605(9) 0.0454(7) Uani 1 1 d . . . . .
H12 H 0.730738 0.764210 0.650123 0.054 Uiso 1 1 calc R U . . .
C13 C 0.7173(3) 0.8976(3) 0.68244(9) 0.0493(8) Uani 1 1 d . . . . .
H13 H 0.785512 0.885328 0.694144 0.059 Uiso 1 1 calc R U . . .
C14 C 0.6473(3) 0.9869(3) 0.69090(8) 0.0404(7) Uani 1 1 d . . . . .
C15 C 0.5469(3) 1.0094(3) 0.67334(7) 0.0376(6) Uani 1 1 d . . . . .
H15 H 0.502039 1.071946 0.679401 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5134(2) 0.9385(2) 0.64661(7) 0.0328(6) Uani 1 1 d . . . . .
C17 C 0.4006(2) 0.9635(2) 0.62830(7) 0.0344(6) Uani 1 1 d . . . . .
H17 H 0.345741 0.902780 0.633859 0.041 Uiso 1 1 calc R U . . .
C18 C 0.4110(3) 0.9726(3) 0.58897(7) 0.0371(6) Uani 1 1 d . . . . .
H18 H 0.485616 0.944824 0.581115 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3967(3) 1.1006(3) 0.58130(8) 0.0409(6) Uani 1 1 d . . . . .
H19 H 0.458142 1.128986 0.566499 0.049 Uiso 1 1 calc R U . . .
C20 C 0.4009(3) 1.1560(3) 0.61643(8) 0.0394(6) Uani 1 1 d . . . . .
H20 H 0.481451 1.167454 0.622544 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2326(3) 1.0007(3) 0.56398(9) 0.0483(8) Uani 1 1 d . . . . .
C22 C 0.1378(3) 0.9945(4) 0.59016(11) 0.0632(10) Uani 1 1 d . . . . .
H22A H 0.099572 0.922009 0.588326 0.095 Uiso 1 1 calc R U . . .
H22B H 0.083951 1.055073 0.586106 0.095 Uiso 1 1 calc R U . . .
H22C H 0.169543 1.002428 0.612690 0.095 Uiso 1 1 calc R U . . .
C23 C 0.1890(5) 0.9785(4) 0.52811(10) 0.0756(12) Uani 1 1 d . . . . .
H23A H 0.250295 0.988485 0.512044 0.113 Uiso 1 1 calc R U . . .
H23B H 0.128446 1.031309 0.522924 0.113 Uiso 1 1 calc R U . . .
H23C H 0.160446 0.901588 0.526633 0.113 Uiso 1 1 calc R U . . .
C24 C 0.3398(3) 1.2698(3) 0.62006(10) 0.0515(8) Uani 1 1 d . . . . .
H24 H 0.356012 1.316766 0.599861 0.062 Uiso 1 1 calc R U . . .
C25 C 0.2116(3) 1.2668(4) 0.62587(12) 0.0654(11) Uani 1 1 d . . . . .
H25A H 0.170291 1.271654 0.604390 0.079 Uiso 1 1 calc R U . . .
H25B H 0.188943 1.197454 0.637740 0.079 Uiso 1 1 calc R U . . .
C26 C 0.2891(3) 1.3791(3) 0.66728(10) 0.0527(8) Uani 1 1 d . . . . .
C27 C 0.3098(5) 1.5052(4) 0.67122(16) 0.0855(15) Uani 1 1 d . . . . .
H27A H 0.372060 1.517355 0.686844 0.128 Uiso 1 1 calc R U . . .
H27B H 0.242016 1.541146 0.679976 0.128 Uiso 1 1 calc R U . . .
H27C H 0.328684 1.537607 0.649369 0.128 Uiso 1 1 calc R U . . .
C28 C 0.2742(7) 1.3177(7) 0.70040(16) 0.122(2) Uani 1 1 d . . . . .
H28A H 0.264370 1.237398 0.696132 0.184 Uiso 1 1 calc R U . . .
H28B H 0.207883 1.346946 0.711990 0.184 Uiso 1 1 calc R U . . .
H28C H 0.340654 1.329299 0.714415 0.184 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
I1 C14 2.105(3) . ?
O1 C10 1.213(4) . ?
O2 C17 1.435(3) . ?
O2 C20 1.438(4) . ?
O3 C18 1.418(4) . ?
O3 C21 1.433(4) . ?
O4 C19 1.424(4) . ?
O4 C21 1.428(5) . ?
O5 C25 1.422(5) . ?
O5 C26 1.406(5) . ?
O6 C24 1.421(5) . ?
O6 C26 1.418(5) . ?
N1 C1 1.319(6) . ?
N1 C9 1.353(5) . ?
N2 H2 0.8600 . ?
N2 C8 1.412(4) . ?
N2 C10 1.364(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.415(8) . ?
C2 H2A 0.9300 . ?
C2 C3 1.347(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.407(7) . ?
C4 C5 1.405(7) . ?
C4 C9 1.425(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.355(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.404(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.370(6) . ?
C8 C9 1.419(5) . ?
C10 C11 1.499(4) . ?
C11 C12 1.392(4) . ?
C11 C16 1.406(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(5) . ?
C14 C15 1.384(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(4) . ?
C16 C17 1.528(4) . ?
C17 H17 0.9800 . ?
C17 C18 1.546(4) . ?
C18 H18 0.9800 . ?
C18 C19 1.534(5) . ?
C19 H19 0.9800 . ?
C19 C20 1.519(4) . ?
C20 H20 0.9800 . ?
C20 C24 1.516(4) . ?
C21 C22 1.510(5) . ?
C21 C23 1.514(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9800 . ?
C24 C25 1.515(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.501(6) . ?
C26 C28 1.490(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
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
C17 O2 C20 106.2(2) . . ?
C18 O3 C21 109.3(2) . . ?
C19 O4 C21 110.5(2) . . ?
C26 O5 C25 106.9(3) . . ?
C26 O6 C24 109.6(3) . . ?
C1 N1 C9 117.4(4) . . ?
C8 N2 H2 116.2 . . ?
C10 N2 H2 116.2 . . ?
C10 N2 C8 127.7(3) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(6) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(5) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C9 117.1(5) . . ?
C5 C4 C3 123.8(4) . . ?
C5 C4 C9 119.1(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.5(5) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
N2 C8 C9 115.0(3) . . ?
C7 C8 N2 124.5(3) . . ?
C7 C8 C9 120.4(3) . . ?
N1 C9 C4 123.2(4) . . ?
N1 C9 C8 118.0(3) . . ?
C8 C9 C4 118.8(4) . . ?
O1 C10 N2 123.4(3) . . ?
O1 C10 C11 122.0(3) . . ?
N2 C10 C11 114.6(3) . . ?
C12 C11 C10 118.4(3) . . ?
C12 C11 C16 119.8(3) . . ?
C16 C11 C10 121.5(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 I1 119.7(2) . . ?
C13 C14 C15 122.2(3) . . ?
C15 C14 I1 118.2(2) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C17 122.6(2) . . ?
C15 C16 C11 118.6(3) . . ?
C15 C16 C17 118.8(2) . . ?
O2 C17 C16 110.9(2) . . ?
O2 C17 H17 108.8 . . ?
O2 C17 C18 105.2(2) . . ?
C16 C17 H17 108.8 . . ?
C16 C17 C18 114.3(2) . . ?
C18 C17 H17 108.8 . . ?
O3 C18 C17 113.9(2) . . ?
O3 C18 H18 111.0 . . ?
O3 C18 C19 104.8(2) . . ?
C17 C18 H18 111.0 . . ?
C19 C18 C17 104.7(2) . . ?
C19 C18 H18 111.0 . . ?
O4 C19 C18 104.9(3) . . ?
O4 C19 H19 111.4 . . ?
O4 C19 C20 113.6(3) . . ?
C18 C19 H19 111.4 . . ?
C20 C19 C18 103.6(2) . . ?
C20 C19 H19 111.4 . . ?
O2 C20 C19 104.5(2) . . ?
O2 C20 H20 108.0 . . ?
O2 C20 C24 111.5(3) . . ?
C19 C20 H20 108.0 . . ?
C24 C20 C19 116.3(3) . . ?
C24 C20 H20 108.0 . . ?
O3 C21 C22 111.5(3) . . ?
O3 C21 C23 107.6(3) . . ?
O4 C21 O3 105.4(3) . . ?
O4 C21 C22 110.8(3) . . ?
O4 C21 C23 109.5(3) . . ?
C22 C21 C23 111.8(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 C20 109.1(3) . . ?
O6 C24 H24 108.9 . . ?
O6 C24 C25 103.2(3) . . ?
C20 C24 H24 108.9 . . ?
C25 C24 C20 117.3(3) . . ?
C25 C24 H24 108.9 . . ?
O5 C25 C24 103.0(3) . . ?
O5 C25 H25A 111.2 . . ?
O5 C25 H25B 111.2 . . ?
C24 C25 H25A 111.2 . . ?
C24 C25 H25B 111.2 . . ?
H25A C25 H25B 109.1 . . ?
O5 C26 O6 106.5(3) . . ?
O5 C26 C27 107.6(4) . . ?
O5 C26 C28 110.7(5) . . ?
O6 C26 C27 110.3(4) . . ?
O6 C26 C28 107.8(4) . . ?
C28 C26 C27 113.7(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
I1 C14 C15 C16 -178.1(2) . . . . ?
O1 C10 C11 C12 133.6(4) . . . . ?
O1 C10 C11 C16 -40.1(5) . . . . ?
O2 C17 C18 O3 -99.7(3) . . . . ?
O2 C17 C18 C19 14.2(3) . . . . ?
O2 C20 C24 O6 79.1(3) . . . . ?
O2 C20 C24 C25 -37.7(4) . . . . ?
O3 C18 C19 O4 10.6(3) . . . . ?
O3 C18 C19 C20 130.0(2) . . . . ?
O4 C19 C20 O2 82.6(3) . . . . ?
O4 C19 C20 C24 -40.9(4) . . . . ?
O6 C24 C25 O5 28.1(4) . . . . ?
N1 C1 C2 C3 -0.8(8) . . . . ?
N2 C8 C9 N1 -0.8(5) . . . . ?
N2 C8 C9 C4 178.6(3) . . . . ?
N2 C10 C11 C12 -44.6(4) . . . . ?
N2 C10 C11 C16 141.6(3) . . . . ?
C1 N1 C9 C4 -0.3(6) . . . . ?
C1 N1 C9 C8 179.1(4) . . . . ?
C1 C2 C3 C4 0.4(8) . . . . ?
C2 C3 C4 C5 -179.1(5) . . . . ?
C2 C3 C4 C9 0.0(7) . . . . ?
C3 C4 C5 C6 178.7(4) . . . . ?
C3 C4 C9 N1 -0.1(5) . . . . ?
C3 C4 C9 C8 -179.5(4) . . . . ?
C4 C5 C6 C7 0.4(7) . . . . ?
C5 C4 C9 N1 179.1(4) . . . . ?
C5 C4 C9 C8 -0.3(5) . . . . ?
C5 C6 C7 C8 0.3(7) . . . . ?
C6 C7 C8 N2 -178.4(4) . . . . ?
C6 C7 C8 C9 -1.0(6) . . . . ?
C7 C8 C9 N1 -178.5(3) . . . . ?
C7 C8 C9 C4 1.0(5) . . . . ?
C8 N2 C10 O1 -7.2(5) . . . . ?
C8 N2 C10 C11 171.1(3) . . . . ?
C9 N1 C1 C2 0.7(7) . . . . ?
C9 C4 C5 C6 -0.4(6) . . . . ?
C10 N2 C8 C7 -14.0(5) . . . . ?
C10 N2 C8 C9 168.4(3) . . . . ?
C10 C11 C12 C13 -172.6(3) . . . . ?
C10 C11 C16 C15 172.0(3) . . . . ?
C10 C11 C16 C17 -5.9(4) . . . . ?
C11 C12 C13 C14 0.6(6) . . . . ?
C11 C16 C17 O2 -173.3(3) . . . . ?
C11 C16 C17 C18 -54.6(4) . . . . ?
C12 C11 C16 C15 -1.7(4) . . . . ?
C12 C11 C16 C17 -179.6(3) . . . . ?
C12 C13 C14 I1 177.6(3) . . . . ?
C12 C13 C14 C15 -1.9(5) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
C14 C15 C16 C11 0.4(4) . . . . ?
C14 C15 C16 C17 178.4(3) . . . . ?
C15 C16 C17 O2 8.8(4) . . . . ?
C15 C16 C17 C18 127.4(3) . . . . ?
C16 C11 C12 C13 1.2(5) . . . . ?
C16 C17 C18 O3 138.4(3) . . . . ?
C16 C17 C18 C19 -107.7(3) . . . . ?
C17 O2 C20 C19 41.4(3) . . . . ?
C17 O2 C20 C24 167.9(3) . . . . ?
C17 C18 C19 O4 -109.6(2) . . . . ?
C17 C18 C19 C20 9.8(3) . . . . ?
C18 O3 C21 O4 23.1(3) . . . . ?
C18 O3 C21 C22 -97.2(3) . . . . ?
C18 O3 C21 C23 139.9(3) . . . . ?
C18 C19 C20 O2 -30.6(3) . . . . ?
C18 C19 C20 C24 -154.1(3) . . . . ?
C19 O4 C21 O3 -15.9(3) . . . . ?
C19 O4 C21 C22 104.9(3) . . . . ?
C19 O4 C21 C23 -131.3(3) . . . . ?
C19 C20 C24 O6 -161.1(3) . . . . ?
C19 C20 C24 C25 82.0(4) . . . . ?
C20 O2 C17 C16 89.5(3) . . . . ?
C20 O2 C17 C18 -34.6(3) . . . . ?
C20 C24 C25 O5 148.2(3) . . . . ?
C21 O3 C18 C17 93.0(3) . . . . ?
C21 O3 C18 C19 -20.9(3) . . . . ?
C21 O4 C19 C18 3.3(3) . . . . ?
C21 O4 C19 C20 -109.1(3) . . . . ?
C24 O6 C26 O5 -6.8(4) . . . . ?
C24 O6 C26 C27 -123.3(4) . . . . ?
C24 O6 C26 C28 112.0(5) . . . . ?
C25 O5 C26 O6 25.8(5) . . . . ?
C25 O5 C26 C27 144.0(4) . . . . ?
C25 O5 C26 C28 -91.2(5) . . . . ?
C26 O5 C25 C24 -33.3(5) . . . . ?
C26 O6 C24 C20 -138.8(3) . . . . ?
C26 O6 C24 C25 -13.3(4) . . . . ?

_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 1.923
_oxdiff_exptl_absorpt_empirical_full_min 0.710
