# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_sx21015_2_autored
_database_code_depnum_ccdc_archive 'CCDC 2290664'
loop_
_audit_author_name
_audit_author_address
'Hiroyasu Sato'
;Rigaku Corporationku Cor
Japan
;
_audit_update_record             
;
2023-08-25 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
_audit_creation_date             2021-05-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H27 I N2 O2'
_chemical_formula_sum            'C33 H27 I N2 O2'
_chemical_formula_weight         610.46
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H27 I1 N2 O2'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.0650(2)
_cell_length_b                   25.6508(7)
_cell_length_c                   12.7514(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.158(2)
_cell_angle_gamma                90
_cell_volume                     2941.90(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45950
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      68.0210
_cell_measurement_theta_min      3.3350
_shelx_estimated_absorpt_T_max   0.778
_shelx_estimated_absorpt_T_min   0.185
_exptl_absorpt_coefficient_mu    8.789
_exptl_absorpt_correction_T_max  0.58896
_exptl_absorpt_correction_T_min  0.55945
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
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    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -1 5 0.1064
0 17 1 0.0171
0 -1 8 0.0366
2 0 7 0.0553
-6 -1 1 0.1089
0 -1 -2 0.0258
0 -17 0 0.0077

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.044
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
4.3091 -0.5776 4.8233 0.0008 -0.0360 0.9993
0.1056 16.6060 0.7059 -0.0791 0.9941 0.0740
0.0546 -0.5874 8.1957 -0.7246 -0.0563 0.6868
2.4103 -0.2861 7.0633 -0.3890 -0.0292 0.9208
-5.8728 -0.5897 0.5896 -0.6379 -0.0520 -0.7684
-0.0000 -0.9973 -2.0007 0.1801 -0.0546 -0.1659
0.1753 -16.6493 -0.3950 0.0795 -0.9968 -0.0092

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            86083
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.446
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     96.00 148.00   0.50    0.86    --  114.50  30.00  60.00  104
  2  ω     97.00 177.00   0.50    0.86    --  114.50  45.00 120.00  160
  3  ω    107.00 134.00   0.50    0.86    --  114.50  61.00  90.00   54
  4  ω    136.00 165.00   0.50    0.86    --  114.50  61.00  90.00   58
  5  ω     91.00 164.00   0.50    0.86    --  114.50  30.00 -30.00  146
  6  ω     92.00 176.00   0.50    0.86    --  114.50  30.00-120.00  168
  7  ω      4.00  29.00   0.50    0.21    --  -41.23  19.00-120.00   50
  8  ω    -22.00  39.00   0.50    0.21    --  -41.23  19.00-150.00  122
  9  ω    -22.00  40.00   0.50    0.21    --  -41.23  19.00 -30.00  124
 10  ω    -22.00  36.00   0.50    0.21    --  -41.23  19.00 150.00  116
 11  ω    -99.00 -74.00   0.50    0.86    -- -104.00 137.00 123.00   50
 12  ω    -78.00 -45.00   0.50    0.21    --  -41.23 133.00 -53.00   66
 13  ω    -98.00 -73.00   0.50    0.86    -- -104.00 133.00 -53.00   50
 14  ω     48.00  98.00   0.50    0.21    --   41.23-133.00-122.00  100
 15  ω     87.00 113.00   0.50    0.86    --  114.50-133.00-122.00   52
 16  ω     53.00  80.00   0.50    0.86    --  114.50-133.00-122.00   54
 17  ω     55.00 107.00   0.50    0.86    --  114.50-111.00-120.00  104
 18  ω     48.00 105.00   0.50    0.86    --  114.50-111.00 -90.00  114
 19  ω     41.00 108.00   0.50    0.86    --  114.50-111.00 -60.00  134
 20  ω     42.00  81.00   0.50    0.86    --  114.50-111.00  60.00   78
 21  ω     42.00 120.00   0.50    0.86    --  114.50-137.00  60.00  156
 22  ω     75.00 102.00   0.50    0.86    --  114.50 -95.00 -60.00   54
 23  ω     41.00  81.00   0.50    0.86    --  114.50 -95.00-150.00   80
 24  ω     41.00  68.00   0.50    0.86    --  114.50 -61.00-150.00   54
 25  ω     63.00 107.00   0.50    0.86    --  114.50 -77.00  30.00   88
 26  ω     42.00  73.00   0.50    0.86    --  114.50 -61.00  30.00   62
 27  ω     48.00  73.00   0.50    0.86    --  114.50 -61.00  90.00   50
 28  ω     86.00 128.00   0.50    0.86    --  114.50 133.00 -53.00   84
 29  ω    100.00 125.00   0.50    0.86    --  114.50 137.00 123.00   50
 30  ω   -175.00-135.00   0.50    0.86    -- -104.00 -77.00 150.00   80
 31  ω    -97.00 -68.00   0.50    0.21    --  -41.23-137.00  60.00   58
 32  ω   -112.00 -87.00   0.50    0.21    --  -41.23-133.00-122.00   50
 33  ω   -122.00 -97.00   0.50    0.86    -- -104.00-133.00-122.00   50
 34  ω   -114.00 -88.00   0.50    0.86    -- -104.00 133.00 -53.00   52
 35  ω    -19.00  36.00   0.50    0.21    --  -41.73  38.00 -90.00  110
 36  ω    -15.00  11.00   0.50    0.21    --  -41.73  19.00-180.00   52
 37  ω    -47.00 -21.00   0.50    0.21    --  -41.73 -77.00   0.00   52
 38  ω   -105.00 -77.00   0.50    0.21    --  -41.73 -77.00   0.00   56
 39  ω    -34.00  29.00   0.50    0.21    --  -41.73  38.00   0.00  126
 40  ω     24.00  65.00   0.50    0.21    --   41.73 -57.00  90.00   82
 41  ω    -14.00  19.00   0.50    0.21    --   41.73 -57.00  90.00   66
 42  ω    -57.00 -32.00   0.50    0.86    -- -104.00 125.00  30.00   50
 43  ω   -124.00 -97.00   0.50    0.86    -- -104.00 143.00  -9.01   54
 44  ω    -67.00 -41.00   0.50    0.86    -- -104.00  61.00 120.00   52
 45  ω     49.00 105.00   0.50    0.86    --  114.50 -95.00   0.00  112
 46  ω     76.00 107.00   0.50    0.86    --  114.50-106.00 -48.72   62
 47  ω     85.00 111.00   0.50    0.86    --  114.50-125.00-150.00   52
 48  ω     73.00 108.00   0.50    0.86    --  114.50-110.00  98.15   70
 49  ω     49.00  91.00   0.50    0.86    --  114.50 -95.00 120.00   84
 50  ω     81.00 108.00   0.50    0.86    --  114.50-125.00 150.00   54
 51  ω     48.00  73.00   0.50    0.86    --  114.50 -61.00 -90.00   50
 52  ω    116.00 175.00   0.50    0.86    --  114.50  15.00-150.00  118
 53  ω     41.00  67.00   0.50    0.86    --  114.50 -61.00 150.00   52
 54  ω     74.00 101.00   0.50    0.86    --  114.50 -95.00 150.00   54
 55  ω     43.00  69.00   0.50    0.86    --  114.50-125.00 150.00   52
 56  ω     41.00  69.00   0.50    0.86    --  114.50 -95.00 150.00   56
 57  ω     41.00  66.00   0.50    0.86    --  114.50 -61.00   0.00   50
 58  ω     44.00  73.00   0.50    0.86    --  114.50-106.00 -48.72   58
 59  ω     75.00 101.00   0.50    0.86    --  114.50 -95.00-180.00   52
 60  ω     45.00  83.00   0.50    0.86    --  114.50 -77.00 -30.00   76
 61  ω    143.00 178.00   0.50    0.86    --  114.50  30.00 -60.00   70
 62  ω     92.00 154.00   0.50    0.86    --  114.50  45.00 150.00  124
 63  ω    104.00 139.00   0.50    0.86    --  114.50  30.00 -60.00   70
 64  ω     86.00 118.00   0.50    0.86    --  114.50 125.00  30.00   64
 65  ω    121.00 175.00   0.50    0.86    --  114.50  61.00 150.00  108
 66  ω    138.00 164.00   0.50    0.86    --  114.50 125.00  30.00   52
 67  ω    130.00 162.00   0.50    0.86    --  114.50  77.00  90.00   64
 68  ω     41.00  66.00   0.50    0.86    --  114.50 -61.00 -60.00   50
 69  ω     42.00  68.00   0.50    0.86    --  114.50 -61.00-180.00   52
 70  ω     46.00  73.00   0.50    0.86    --  114.50 -61.00 120.00   54
 71  ω    -83.00 -58.00   0.50    0.21    --  -41.73 133.00 -53.00   50
 72  ω     78.00 104.00   0.50    0.86    --  114.50 -95.00  30.00   52
 73  ω   -115.00 -13.00   0.50    0.21    --  -41.73 -77.00 120.00  204
 74  ω   -115.00 -19.00   0.50    0.21    --  -41.73 -57.00-150.00  192
 75  ω   -115.00 -13.00   0.50    0.21    --  -41.73 -77.00 -60.00  204
 76  ω     13.00 115.00   0.50    0.21    --   41.73  77.00 -60.00  204
 77  ω     13.00  74.00   0.50    0.21    --   41.73  77.00   0.00  122
 78  ω     13.00 115.00   0.50    0.21    --   41.73  77.00-120.00  204
 79  ω     13.00 115.00   0.50    0.21    --   41.73  77.00-180.00  204
 80  ω     13.00 115.00   0.50    0.21    --   41.73  77.00 120.00  204
 81  ω     20.00 119.00   0.50    0.21    --   41.73  38.00 -90.00  198
 82  ω     25.00 102.00   0.50    0.21    --   41.73-137.00  60.00  154
 83  ω     20.00 119.00   0.50    0.21    --   41.73  38.00  60.00  198
 84  ω     13.00 115.00   0.50    0.21    --   41.73  77.00  60.00  204
 85  ω     37.00  62.00   0.50    0.21    --   41.73-133.00-122.00   50
 86  ω    -67.00 -41.00   0.50    0.86    -- -104.00  61.00  90.00   52
 87  ω    101.00 126.00   0.50    0.86    --  114.50-143.00 -73.32   50
 88  ω    107.00 141.00   0.50    0.86    --  114.50  45.00 -90.00   68
 89  ω     41.00  67.00   0.50    0.86    --  114.50-125.00 -60.00   52
 90  ω     53.00  79.00   0.50    0.86    --  114.50-143.00 -73.32   52
 91  ω   -115.00 -18.00   0.50    0.21    --  -41.73 -65.00 156.98  194
 92  ω   -120.00  37.00   0.50    0.21    --  -41.73   0.00-180.00  314
 93  ω   -120.00  37.00   0.50    0.21    --  -41.73   0.00-150.00  314
 94  ω   -119.00 -18.00   0.50    0.21    --  -41.73 -38.00 -30.00  202
 95  ω     20.00 115.00   0.50    0.21    --   41.73  57.00-180.00  190
 96  ω     13.00 115.00   0.50    0.21    --   41.73  77.00 -90.00  204
 97  ω     20.00 115.00   0.50    0.21    --   41.73  57.00 -60.00  190
 98  ω    -37.00 120.00   0.50    0.21    --   41.73   0.00-180.00  314
 99  ω     20.00 115.00   0.50    0.21    --   41.73  57.00  30.00  190
100  ω     20.00 115.00   0.50    0.21    --   41.73  57.00  60.00  190
101  ω     20.00 119.00   0.50    0.21    --   41.73  38.00-180.00  198
102  ω     20.00 119.00   0.50    0.21    --   41.73  38.00 -60.00  198
103  ω     20.00 119.00   0.50    0.21    --   41.73  38.00 -30.00  198
104  ω     20.00 119.00   0.50    0.21    --   41.73  38.00 120.00  198
105  ω     13.00 115.00   0.50    0.21    --   41.73  77.00  90.00  204
106  ω     20.00 115.00   0.50    0.21    --   41.73  57.00 -30.00  190
107  ω     13.00 115.00   0.50    0.21    --   41.73  77.00 -30.00  204
108  ω     10.00 121.00   0.50    0.21    --   41.73  19.00-150.00  222
109  ω    -38.00  29.00   0.50    0.21    --   41.73 -19.00-150.00  134
110  ω    -37.00 120.00   0.50    0.21    --   41.73   0.00-150.00  314
111  ω    -37.00 120.00   0.50    0.21    --   41.73   0.00-120.00  314
112  ω    -37.00 120.00   0.50    0.21    --   41.73   0.00 -90.00  314
113  ω    -37.00 120.00   0.50    0.21    --   41.73   0.00 -60.00  314
114  ω    -37.00 120.00   0.50    0.21    --   41.73   0.00 -30.00  314
115  ω    -37.00 120.00   0.50    0.21    --   41.73   0.00   0.00  314
116  ω    -37.00 120.00   0.50    0.21    --   41.73   0.00  30.00  314
117  ω    -37.00 120.00   0.50    0.21    --   41.73   0.00  60.00  314
118  ω    -37.00 120.00   0.50    0.21    --   41.73   0.00  90.00  314
119  ω    -37.00 120.00   0.50    0.21    --   41.73   0.00 120.00  314
120  ω    -37.00 120.00   0.50    0.21    --   41.73   0.00 150.00  314
121  ω     20.00 115.00   0.50    0.21    --   41.73  57.00-120.00  190
122  ω     20.00 119.00   0.50    0.21    --   41.73  38.00  90.00  198
123  ω     13.00 115.00   0.50    0.21    --   41.73  77.00 150.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0998209000
_diffrn_orient_matrix_UB_12      -0.0016064000
_diffrn_orient_matrix_UB_13      -0.0891955000
_diffrn_orient_matrix_UB_21      0.0025787000
_diffrn_orient_matrix_UB_22      0.0599586000
_diffrn_orient_matrix_UB_23      -0.0025927000
_diffrn_orient_matrix_UB_31      0.1391522000
_diffrn_orient_matrix_UB_32      0.0000515000
_diffrn_orient_matrix_UB_33      0.0828810000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_full    0.843
_reflns_Friedel_fraction_max     0.842
_reflns_number_gt                9076
_reflns_number_total             9843
_reflns_odcompleteness_completeness 98.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.288
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details 
;
 Flack x determined using 3171 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.045(6)
_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     687
_refine_ls_number_reflns         9843
_refine_ls_number_restraints     1134
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.1288
_refine_ls_restrained_S_all      1.005
_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)+(0.1553P)²+61.8295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3507
_refine_ls_wR_factor_ref         0.3535
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16-C13
 1.47 with sigma of 0.02
 C16-C21
 1.37 with sigma of 0.02
 C17-C16 \\sim C18-C17 \\sim C19-C18 \\sim C20-C19 \\sim C21-C20 \\sim C21-C16
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C4(H4A), C2(H2A), C36(H36), C1(H1A), C3(H3A), C37(H37), C34(H34), C35(H35)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), N4(H4), C40(H40), N2(H2), C9(H9), C28(H28), C24(H24),
 C14(H14), C15(H15), C32(H32), C26(H26), C29(H29), C11(H11), C45(H45), C42(H42),
  C12(H12), C25(H25), C57(H57), C47(H47), C31(H31), C53(H53), C59(H59),
 C58(H58), C61(H61), C48(H48), C7(H7), C54(H54), C44(H44), C17(H17), C62(H62),
 C65(H65), C21(H21), C18(H18), C19(H19), C50(H50), C52(H52), C51(H51), C64(H64),
  C20(H20)
5.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C66(H66A,H66B,H66C)
;
_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
I2 I 0.2259(2) 0.60450(11) 1.52916(14) 0.0754(7) Uani 1 1 d . . . . .
I1 I 0.0227(3) 0.41455(13) -0.15489(15) 0.0969(10) Uani 1 1 d . . . . .
O1 O -0.2674(18) 0.4729(7) 0.2782(14) 0.051(4) Uani 1 1 d . U . . .
N1 N -0.236(2) 0.4812(9) 0.0630(16) 0.047(4) Uani 1 1 d . U . . .
H1 H -0.303759 0.503419 0.079514 0.057 Uiso 1 1 calc R U . . .
O4 O 0.2400(17) 0.5521(8) 0.7956(15) 0.056(4) Uani 1 1 d . U . . .
N3 N 0.502(2) 0.5442(8) 1.3176(13) 0.039(3) Uani 1 1 d . U . . .
H3 H 0.572383 0.523297 1.300511 0.047 Uiso 1 1 calc R U . . .
C27 C -0.179(2) 0.3622(10) 0.4708(18) 0.038(3) Uani 1 1 d . U . . .
O2 O 0.0473(18) 0.4720(8) 0.5878(15) 0.059(4) Uani 1 1 d . U . . .
N4 N -0.061(2) 0.5472(9) 0.7114(15) 0.047(4) Uani 1 1 d . U . . .
H4 H -0.006722 0.529072 0.672046 0.056 Uiso 1 1 calc R U . . .
C40 C 0.327(2) 0.6036(11) 1.3075(15) 0.040(3) Uani 1 1 d . U . . .
H40 H 0.257808 0.630239 1.284035 0.048 Uiso 1 1 calc R U . . .
C4 C -0.093(2) 0.4067(10) 0.4262(14) 0.034(3) Uani 1 1 d . U . . .
H4A H -0.136291 0.440427 0.447674 0.041 Uiso 1 1 calc R U . . .
N2 N 0.348(2) 0.4724(9) 0.6716(14) 0.044(4) Uani 1 1 d . U . . .
H2 H 0.296643 0.492792 0.709296 0.053 Uiso 1 1 calc R U . . .
O3 O 0.5439(17) 0.5549(7) 1.1045(13) 0.048(4) Uani 1 1 d . U . . .
C13 C 0.406(2) 0.3801(10) 0.1416(16) 0.040(3) Uani 1 1 d D U . . .
C2 C 0.085(2) 0.4320(10) 0.3404(17) 0.038(3) Uani 1 1 d . U . . .
H2A H 0.082784 0.470999 0.342338 0.046 Uiso 1 1 calc R U . . .
C6 C -0.161(3) 0.4459(10) 0.1331(19) 0.045(4) Uani 1 1 d . U . . .
C5 C -0.181(3) 0.4443(10) 0.2360(19) 0.044(3) Uani 1 1 d . U . . .
C9 C -0.190(3) 0.4767(12) -0.037(2) 0.051(4) Uani 1 1 d . U . . .
H9 H -0.225960 0.496828 -0.097368 0.062 Uiso 1 1 calc R U . . .
C28 C -0.315(2) 0.3488(10) 0.4142(19) 0.041(4) Uani 1 1 d . U . . .
H28 H -0.352354 0.366140 0.350566 0.049 Uiso 1 1 calc R U . . .
C36 C 0.201(2) 0.6160(10) 0.9224(18) 0.041(3) Uani 1 1 d . U . . .
H36 H 0.158228 0.651525 0.907710 0.050 Uiso 1 1 calc R U . . .
C24 C 0.414(2) 0.4157(12) 0.5554(17) 0.048(4) Uani 1 1 d . U . . .
H24 H 0.404830 0.389623 0.502123 0.057 Uiso 1 1 calc R U . . .
C14 C 0.376(2) 0.4330(9) 0.1536(17) 0.038(3) Uani 1 1 d . U . . .
H14 H 0.428853 0.458096 0.118348 0.045 Uiso 1 1 calc R U . . .
C15 C 0.272(2) 0.4495(10) 0.2148(18) 0.039(4) Uani 1 1 d . U . . .
H15 H 0.243491 0.485168 0.213791 0.047 Uiso 1 1 calc R U . . .
C10 C 0.206(2) 0.4141(10) 0.2796(16) 0.038(3) Uani 1 1 d . U . . .
C39 C 0.427(2) 0.5790(10) 1.2486(17) 0.040(3) Uani 1 1 d . U . . .
C32 C -0.127(3) 0.3366(10) 0.5649(19) 0.046(4) Uani 1 1 d . U . . .
H32 H -0.036441 0.346070 0.605670 0.055 Uiso 1 1 calc R U . . .
C26 C 0.493(2) 0.4643(11) 0.6869(16) 0.045(4) Uani 1 1 d . U . . .
H26 H 0.560225 0.479016 0.742298 0.054 Uiso 1 1 calc R U . . .
C55 C 0.148(3) 0.5783(11) 0.836(2) 0.047(4) Uani 1 1 d . U . . .
C29 C -0.395(3) 0.3079(10) 0.456(2) 0.045(4) Uani 1 1 d . U . . .
H29 H -0.486807 0.297664 0.417545 0.054 Uiso 1 1 calc R U . . .
C1 C -0.076(2) 0.4101(10) 0.3124(15) 0.037(3) Uani 1 1 d . U . . .
H1A H -0.071239 0.374158 0.282511 0.044 Uiso 1 1 calc R U . . .
C56 C -0.005(2) 0.5761(11) 0.7989(19) 0.046(4) Uani 1 1 d . U . . .
C11 C 0.241(2) 0.3634(10) 0.2757(17) 0.039(4) Uani 1 1 d . U . . .
H11 H 0.200971 0.339234 0.320974 0.047 Uiso 1 1 calc R U . . .
C8 C -0.084(3) 0.4380(11) -0.033(2) 0.051(4) Uani 1 1 d . U . . .
C41 C 0.348(3) 0.5824(10) 1.4023(17) 0.042(4) Uani 1 1 d . U . . .
C43 C 0.470(2) 0.6583(10) 0.907(2) 0.041(3) Uani 1 1 d . U . . .
C38 C 0.448(2) 0.5827(10) 1.1382(18) 0.042(3) Uani 1 1 d . U . . .
C45 C 0.704(2) 0.7010(9) 0.915(2) 0.042(4) Uani 1 1 d . U . . .
H45 H 0.792501 0.713067 0.956121 0.051 Uiso 1 1 calc R U . . .
C3 C 0.074(2) 0.4089(10) 0.4563(15) 0.037(3) Uani 1 1 d . U . . .
H3A H 0.117836 0.373032 0.463995 0.045 Uiso 1 1 calc R U . . .
C37 C 0.187(2) 0.5980(12) 1.0387(19) 0.045(3) Uani 1 1 d . U . . .
H37 H 0.186275 0.559020 1.041678 0.054 Uiso 1 1 calc R U . . .
C16 C 0.498(3) 0.3595(9) 0.0584(15) 0.050(4) Uani 1 1 d D U . . .
C42 C 0.459(2) 0.5454(10) 1.4092(16) 0.040(4) Uani 1 1 d . U . . .
H42 H 0.495882 0.525198 1.469290 0.048 Uiso 1 1 calc R U . . .
C12 C 0.339(2) 0.3455(10) 0.2039(18) 0.040(4) Uani 1 1 d . U . . .
H12 H 0.358480 0.309244 0.198915 0.048 Uiso 1 1 calc R U . . .
C25 C 0.534(2) 0.4292(11) 0.6049(14) 0.044(4) Uani 1 1 d . U . . .
H25 H 0.631122 0.418941 0.592399 0.053 Uiso 1 1 calc R U . . .
C49 C 0.814(3) 0.7254(11) 0.749(2) 0.056(4) Uani 1 1 d . U . . .
C34 C 0.351(2) 0.6186(10) 1.0720(18) 0.042(3) Uani 1 1 d . U . . .
H34 H 0.352631 0.654648 1.101839 0.050 Uiso 1 1 calc R U . . .
C23 C 0.293(2) 0.4434(11) 0.5870(18) 0.044(4) Uani 1 1 d . U . . .
C57 C -0.129(2) 0.5970(11) 0.8352(17) 0.045(4) Uani 1 1 d . U . . .
H57 H -0.134781 0.615156 0.899432 0.054 Uiso 1 1 calc R U . . .
C47 C 0.546(3) 0.6983(10) 0.752(2) 0.048(4) Uani 1 1 d . U . . .
H47 H 0.527088 0.707757 0.679239 0.058 Uiso 1 1 calc R U . . .
C31 C -0.220(3) 0.2948(11) 0.597(2) 0.050(4) Uani 1 1 d . U . . .
H31 H -0.183331 0.275038 0.657886 0.060 Uiso 1 1 calc R U . . .
C53 C 1.061(3) 0.7617(12) 0.751(3) 0.062(5) Uani 1 1 d . U . . .
H53 H 1.145192 0.779010 0.786813 0.075 Uiso 1 1 calc R U . . .
C22 C 0.135(2) 0.4431(11) 0.5458(19) 0.046(4) Uani 1 1 d . U . . .
C59 C -0.208(3) 0.5503(11) 0.6946(18) 0.048(4) Uani 1 1 d . U . . .
H59 H -0.269905 0.528997 0.646694 0.057 Uiso 1 1 calc R U . . .
C58 C -0.253(3) 0.5842(11) 0.7489(18) 0.050(4) Uani 1 1 d . U . . .
H58 H -0.348179 0.599936 0.738852 0.060 Uiso 1 1 calc R U . . .
C61 C 0.047(3) 0.6721(13) 1.111(2) 0.056(4) Uani 1 1 d . U . . .
H61 H 0.105510 0.695996 1.076726 0.067 Uiso 1 1 calc R U . . .
C48 C 0.436(2) 0.6727(10) 0.803(2) 0.045(4) Uani 1 1 d . U . . .
H48 H 0.340271 0.665674 0.765744 0.055 Uiso 1 1 calc R U . . .
C7 C -0.067(2) 0.4186(11) 0.0734(17) 0.046(4) Uani 1 1 d . U . . .
H7 H -0.001107 0.391308 0.099415 0.055 Uiso 1 1 calc R U . . .
C60 C 0.067(2) 0.6188(11) 1.0977(17) 0.047(4) Uani 1 1 d . U . . .
C30 C -0.352(3) 0.2826(11) 0.547(2) 0.053(4) Uani 1 1 d . U . . .
C54 C 0.936(3) 0.7531(11) 0.804(3) 0.059(4) Uani 1 1 d . U . . .
H54 H 0.933133 0.765410 0.873898 0.071 Uiso 1 1 calc R U . . .
C44 C 0.597(2) 0.6750(9) 0.963(2) 0.042(4) Uani 1 1 d . U . . .
H44 H 0.612644 0.668875 1.037027 0.051 Uiso 1 1 calc R U . . .
C63 C -0.140(3) 0.6556(15) 1.224(2) 0.069(5) Uani 1 1 d . U . . .
C17 C 0.584(3) 0.3165(9) 0.082(2) 0.057(4) Uani 1 1 d D U . . .
H17 H 0.585182 0.300889 0.149406 0.068 Uiso 1 1 calc R U . . .
C62 C -0.056(3) 0.6908(15) 1.171(2) 0.066(5) Uani 1 1 d . U . . .
H62 H -0.070296 0.727265 1.176567 0.080 Uiso 1 1 calc R U . . .
C35 C 0.373(2) 0.6180(10) 0.9522(18) 0.040(3) Uani 1 1 d . U . . .
H35 H 0.412437 0.582905 0.936557 0.048 Uiso 1 1 calc R U . . .
C65 C -0.021(2) 0.5853(13) 1.1467(18) 0.054(4) Uani 1 1 d . U . . .
H65 H -0.014479 0.548741 1.135971 0.065 Uiso 1 1 calc R U . . .
C21 C 0.507(3) 0.3837(11) -0.0352(16) 0.062(5) Uani 1 1 d D U . . .
H21 H 0.457138 0.415773 -0.051817 0.074 Uiso 1 1 calc R U . . .
C33 C -0.447(3) 0.2407(12) 0.586(3) 0.064(5) Uani 1 1 d . U . . .
H33A H -0.440702 0.209062 0.543163 0.095 Uiso 1 1 calc R U . . .
H33B H -0.550858 0.252532 0.578867 0.095 Uiso 1 1 calc R U . . .
H33C H -0.412793 0.233013 0.659837 0.095 Uiso 1 1 calc R U . . .
C18 C 0.669(3) 0.2950(13) 0.0123(18) 0.067(5) Uani 1 1 d D U . . .
H18 H 0.729314 0.265520 0.032339 0.080 Uiso 1 1 calc R U . . .
C46 C 0.684(2) 0.7092(9) 0.809(2) 0.046(4) Uani 1 1 d . U . . .
C19 C 0.668(3) 0.3158(11) -0.086(2) 0.071(5) Uani 1 1 d D U . . .
H19 H 0.717962 0.299806 -0.138633 0.086 Uiso 1 1 calc R U . . .
C66 C -0.255(3) 0.6756(16) 1.294(3) 0.077(6) Uani 1 1 d . U . . .
H66A H -0.224436 0.665338 1.367531 0.115 Uiso 1 1 calc R U . . .
H66B H -0.352281 0.660584 1.269445 0.115 Uiso 1 1 calc R U . . .
H66C H -0.260515 0.713717 1.289286 0.115 Uiso 1 1 calc R U . . .
C50 C 0.817(3) 0.7087(12) 0.647(3) 0.065(5) Uani 1 1 d . U . . .
H50 H 0.734840 0.689917 0.612528 0.078 Uiso 1 1 calc R U . . .
C52 C 1.061(3) 0.7452(13) 0.649(3) 0.066(5) Uani 1 1 d . U . . .
H52 H 1.145783 0.751761 0.614215 0.080 Uiso 1 1 calc R U . . .
C51 C 0.938(3) 0.7186(13) 0.592(3) 0.068(5) Uani 1 1 d . U . . .
H51 H 0.937723 0.708089 0.520722 0.082 Uiso 1 1 calc R U . . .
C64 C -0.124(3) 0.6057(17) 1.214(2) 0.066(5) Uani 1 1 d . U . . .
H64 H -0.179438 0.582348 1.251711 0.079 Uiso 1 1 calc R U . . .
C20 C 0.590(3) 0.3609(11) -0.105(2) 0.070(5) Uani 1 1 d D U . . .
H20 H 0.593320 0.377596 -0.170713 0.084 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
I2 C41 2.15(2) . ?
I1 C8 2.02(3) . ?
O1 C5 1.25(3) . ?
N1 H1 0.8800 . ?
N1 C6 1.39(3) . ?
N1 C9 1.39(3) . ?
O4 C55 1.23(3) . ?
N3 H3 0.8800 . ?
N3 C39 1.37(3) . ?
N3 C42 1.28(3) . ?
C27 C4 1.53(3) . ?
C27 C28 1.39(3) . ?
C27 C32 1.40(3) . ?
O2 C22 1.26(3) . ?
N4 H4 0.8800 . ?
N4 C56 1.38(3) . ?
N4 C59 1.32(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.40(3) . ?
C40 C41 1.32(3) . ?
C4 H4A 1.0000 . ?
C4 C1 1.48(3) . ?
C4 C3 1.52(3) . ?
N2 H2 0.8800 . ?
N2 C26 1.32(3) . ?
N2 C23 1.35(3) . ?
O3 C38 1.24(3) . ?
C13 C14 1.40(3) . ?
C13 C16 1.52(2) . ?
C13 C12 1.38(3) . ?
C2 H2A 1.0000 . ?
C2 C10 1.49(3) . ?
C2 C1 1.57(3) . ?
C2 C3 1.61(3) . ?
C6 C5 1.35(3) . ?
C6 C7 1.40(3) . ?
C5 C1 1.55(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.38(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.42(4) . ?
C36 H36 1.0000 . ?
C36 C55 1.50(3) . ?
C36 C37 1.57(3) . ?
C36 C35 1.55(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.24(3) . ?
C24 C23 1.41(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.36(3) . ?
C15 H15 0.9500 . ?
C15 C10 1.41(3) . ?
C10 C11 1.34(4) . ?
C39 C38 1.45(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.45(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.46(3) . ?
C55 C56 1.41(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.34(4) . ?
C1 H1A 1.0000 . ?
C56 C57 1.37(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.43(3) . ?
C8 C7 1.44(3) . ?
C41 C42 1.38(3) . ?
C43 C48 1.38(4) . ?
C43 C44 1.34(3) . ?
C43 C35 1.52(3) . ?
C38 C34 1.47(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.39(3) . ?
C45 C46 1.35(4) . ?
C3 H3A 1.0000 . ?
C3 C22 1.49(3) . ?
C37 H37 1.0000 . ?
C37 C34 1.59(3) . ?
C37 C60 1.50(3) . ?
C16 C17 1.364(15) . ?
C16 C21 1.357(13) . ?
C42 H42 0.9500 . ?
C12 H12 0.9500 . ?
C25 H25 0.9500 . ?
C49 C54 1.42(4) . ?
C49 C46 1.54(3) . ?
C49 C50 1.38(5) . ?
C34 H34 1.0000 . ?
C34 C35 1.56(3) . ?
C23 C22 1.46(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.51(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.42(4) . ?
C47 C46 1.39(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.32(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.40(4) . ?
C53 C52 1.38(5) . ?
C59 H59 0.9500 . ?
C59 C58 1.21(3) . ?
C58 H58 0.9500 . ?
C61 H61 0.9500 . ?
C61 C60 1.39(4) . ?
C61 C62 1.36(4) . ?
C48 H48 0.9500 . ?
C7 H7 0.9500 . ?
C60 C65 1.37(4) . ?
C30 C33 1.50(4) . ?
C54 H54 0.9500 . ?
C44 H44 0.9500 . ?
C63 C62 1.41(5) . ?
C63 C66 1.54(4) . ?
C63 C64 1.30(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.360(15) . ?
C62 H62 0.9500 . ?
C35 H35 1.0000 . ?
C65 H65 0.9500 . ?
C65 C64 1.44(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.362(15) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.361(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.359(15) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.39(4) . ?
C52 H52 0.9500 . ?
C52 C51 1.42(4) . ?
C51 H51 0.9500 . ?
C64 H64 0.9500 . ?
C20 H20 0.9500 . ?

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
C6 N1 H1 124.6 . . ?
C6 N1 C9 111(2) . . ?
C9 N1 H1 124.6 . . ?
C39 N3 H3 123.6 . . ?
C42 N3 H3 123.6 . . ?
C42 N3 C39 113(2) . . ?
C28 C27 C4 117(2) . . ?
C28 C27 C32 121(2) . . ?
C32 C27 C4 122(2) . . ?
C56 N4 H4 124.4 . . ?
C59 N4 H4 124.4 . . ?
C59 N4 C56 111(2) . . ?
C39 C40 H40 127.0 . . ?
C41 C40 H40 127.0 . . ?
C41 C40 C39 106(2) . . ?
C27 C4 H4A 108.1 . . ?
C1 C4 C27 121.8(19) . . ?
C1 C4 H4A 108.1 . . ?
C1 C4 C3 91.2(15) . . ?
C3 C4 C27 118.1(18) . . ?
C3 C4 H4A 108.1 . . ?
C26 N2 H2 126.5 . . ?
C26 N2 C23 107(2) . . ?
C23 N2 H2 126.5 . . ?
C14 C13 C16 123(2) . . ?
C12 C13 C14 117.0(19) . . ?
C12 C13 C16 120(2) . . ?
C10 C2 H2A 110.0 . . ?
C10 C2 C1 119.7(19) . . ?
C10 C2 C3 119.8(19) . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 C3 85.0(15) . . ?
C3 C2 H2A 110.0 . . ?
N1 C6 C7 105(2) . . ?
C5 C6 N1 122(2) . . ?
C5 C6 C7 133(2) . . ?
O1 C5 C6 125(2) . . ?
O1 C5 C1 116(2) . . ?
C6 C5 C1 119(2) . . ?
N1 C9 H9 125.9 . . ?
C8 C9 N1 108(2) . . ?
C8 C9 H9 125.9 . . ?
C27 C28 H28 121.7 . . ?
C27 C28 C29 117(2) . . ?
C29 C28 H28 121.7 . . ?
C55 C36 H36 111.6 . . ?
C55 C36 C37 117(2) . . ?
C55 C36 C35 114.9(19) . . ?
C37 C36 H36 111.6 . . ?
C35 C36 H36 111.6 . . ?
C35 C36 C37 88.7(15) . . ?
C25 C24 H24 123.8 . . ?
C25 C24 C23 112(2) . . ?
C23 C24 H24 123.8 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 122(2) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C10 121(2) . . ?
C10 C15 H15 119.7 . . ?
C15 C10 C2 120(2) . . ?
C11 C10 C2 121(2) . . ?
C11 C10 C15 119(2) . . ?
N3 C39 C40 105(2) . . ?
N3 C39 C38 123(2) . . ?
C40 C39 C38 132(2) . . ?
C27 C32 H32 121.7 . . ?
C27 C32 C31 117(2) . . ?
C31 C32 H32 121.7 . . ?
N2 C26 H26 125.5 . . ?
N2 C26 C25 109.1(19) . . ?
C25 C26 H26 125.5 . . ?
O4 C55 C36 119(2) . . ?
O4 C55 C56 122(2) . . ?
C56 C55 C36 119(2) . . ?
C28 C29 H29 117.4 . . ?
C30 C29 C28 125(2) . . ?
C30 C29 H29 117.4 . . ?
C4 C1 C2 90.4(15) . . ?
C4 C1 C5 121.3(19) . . ?
C4 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
C5 C1 C2 115(2) . . ?
C5 C1 H1A 109.6 . . ?
N4 C56 C55 123(2) . . ?
C57 C56 N4 104.2(19) . . ?
C57 C56 C55 133(2) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120(2) . . ?
C12 C11 H11 119.8 . . ?
C9 C8 I1 125.8(19) . . ?
C9 C8 C7 106(2) . . ?
C7 C8 I1 128(2) . . ?
C40 C41 I2 123.4(18) . . ?
C40 C41 C42 111(2) . . ?
C42 C41 I2 125.1(17) . . ?
C48 C43 C35 118(2) . . ?
C44 C43 C48 120(2) . . ?
C44 C43 C35 121(2) . . ?
O3 C38 C39 119(2) . . ?
O3 C38 C34 124(2) . . ?
C39 C38 C34 117(2) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C46 C45 C44 120(2) . . ?
C4 C3 C2 87.4(15) . . ?
C4 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C22 C3 C4 118.6(19) . . ?
C22 C3 C2 115(2) . . ?
C22 C3 H3A 111.2 . . ?
C36 C37 H37 109.3 . . ?
C36 C37 C34 88.3(17) . . ?
C34 C37 H37 109.3 . . ?
C60 C37 C36 121(2) . . ?
C60 C37 H37 109.3 . . ?
C60 C37 C34 118(2) . . ?
C17 C16 C13 118.6(17) . . ?
C21 C16 C13 123.6(19) . . ?
C21 C16 C17 118(2) . . ?
N3 C42 C41 105(2) . . ?
N3 C42 H42 127.4 . . ?
C41 C42 H42 127.4 . . ?
C13 C12 C11 121(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C24 C25 C26 105(2) . . ?
C24 C25 H25 127.7 . . ?
C26 C25 H25 127.7 . . ?
C54 C49 C46 119(3) . . ?
C50 C49 C54 121(3) . . ?
C50 C49 C46 120(2) . . ?
C38 C34 C37 115(2) . . ?
C38 C34 H34 112.4 . . ?
C38 C34 C35 114.5(19) . . ?
C37 C34 H34 112.4 . . ?
C35 C34 C37 87.9(16) . . ?
C35 C34 H34 112.4 . . ?
N2 C23 C24 106.5(19) . . ?
N2 C23 C22 122(2) . . ?
C24 C23 C22 131(2) . . ?
C56 C57 H57 128.2 . . ?
C56 C57 C58 104(2) . . ?
C58 C57 H57 128.2 . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119(2) . . ?
C32 C31 H31 118.1 . . ?
C30 C31 C32 124(2) . . ?
C30 C31 H31 118.1 . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120(3) . . ?
O2 C22 C3 118.6(19) . . ?
O2 C22 C23 119(2) . . ?
C23 C22 C3 122(2) . . ?
N4 C59 H59 124.7 . . ?
C58 C59 N4 111(2) . . ?
C58 C59 H59 124.7 . . ?
C57 C58 H58 126.2 . . ?
C59 C58 C57 108(2) . . ?
C59 C58 H58 126.2 . . ?
C60 C61 H61 119.4 . . ?
C62 C61 H61 119.4 . . ?
C62 C61 C60 121(3) . . ?
C43 C48 C47 118(2) . . ?
C43 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
C6 C7 C8 110(2) . . ?
C6 C7 H7 125.2 . . ?
C8 C7 H7 125.2 . . ?
C61 C60 C37 122(2) . . ?
C65 C60 C37 120(3) . . ?
C65 C60 C61 118(2) . . ?
C29 C30 C33 121(3) . . ?
C31 C30 C29 117(3) . . ?
C31 C30 C33 122(3) . . ?
C49 C54 H54 121.0 . . ?
C53 C54 C49 118(3) . . ?
C53 C54 H54 121.0 . . ?
C43 C44 C45 121(3) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C62 C63 C66 121(3) . . ?
C64 C63 C62 120(3) . . ?
C64 C63 C66 119(3) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 C16 123(2) . . ?
C18 C17 H17 118.6 . . ?
C61 C62 C63 120(3) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C36 C35 C34 89.7(16) . . ?
C36 C35 H35 107.2 . . ?
C43 C35 C36 122.9(19) . . ?
C43 C35 C34 120.9(19) . . ?
C43 C35 H35 107.2 . . ?
C34 C35 H35 107.2 . . ?
C60 C65 H65 120.1 . . ?
C60 C65 C64 120(3) . . ?
C64 C65 H65 120.1 . . ?
C16 C21 H21 120.8 . . ?
C16 C21 C20 118(2) . . ?
C20 C21 H21 120.8 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120(3) . . ?
C19 C18 H18 120.0 . . ?
C45 C46 C49 121(2) . . ?
C45 C46 C47 120(2) . . ?
C47 C46 C49 119(2) . . ?
C18 C19 H19 122.0 . . ?
C20 C19 C18 116(3) . . ?
C20 C19 H19 122.0 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C49 C50 H50 118.9 . . ?
C49 C50 C51 122(3) . . ?
C51 C50 H50 118.9 . . ?
C53 C52 H52 118.8 . . ?
C53 C52 C51 122(3) . . ?
C51 C52 H52 118.8 . . ?
C50 C51 C52 117(3) . . ?
C50 C51 H51 121.7 . . ?
C52 C51 H51 121.7 . . ?
C63 C64 C65 121(3) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C21 C20 H20 117.7 . . ?
C19 C20 C21 125(3) . . ?
C19 C20 H20 117.7 . . ?

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
I2 C41 C42 N3 180.0(16) . . . . ?
I1 C8 C7 C6 179.3(19) . . . . ?
O1 C5 C1 C4 8(3) . . . . ?
O1 C5 C1 C2 -99(2) . . . . ?
N1 C6 C5 O1 1(4) . . . . ?
N1 C6 C5 C1 -171(2) . . . . ?
N1 C6 C7 C8 1(3) . . . . ?
N1 C9 C8 I1 -179.7(18) . . . . ?
N1 C9 C8 C7 0(3) . . . . ?
O4 C55 C56 N4 -4(4) . . . . ?
O4 C55 C56 C57 173(3) . . . . ?
N3 C39 C38 O3 -3(4) . . . . ?
N3 C39 C38 C34 175(2) . . . . ?
C27 C4 C1 C2 -144(2) . . . . ?
C27 C4 C1 C5 97(3) . . . . ?
C27 C4 C3 C2 146.0(19) . . . . ?
C27 C4 C3 C22 -96(3) . . . . ?
C27 C28 C29 C30 2(4) . . . . ?
C27 C32 C31 C30 -5(4) . . . . ?
N4 C56 C57 C58 -9(3) . . . . ?
N4 C59 C58 C57 -17(3) . . . . ?
C40 C39 C38 O3 -178(2) . . . . ?
C40 C39 C38 C34 0(4) . . . . ?
C40 C41 C42 N3 -1(3) . . . . ?
C4 C27 C28 C29 -179(2) . . . . ?
C4 C27 C32 C31 -180(2) . . . . ?
C4 C3 C22 O2 -6(4) . . . . ?
C4 C3 C22 C23 174(2) . . . . ?
N2 C26 C25 C24 -6(3) . . . . ?
N2 C23 C22 O2 3(4) . . . . ?
N2 C23 C22 C3 -177(2) . . . . ?
O3 C38 C34 C37 102(3) . . . . ?
O3 C38 C34 C35 2(3) . . . . ?
C13 C14 C15 C10 9(3) . . . . ?
C13 C16 C17 C18 179(3) . . . . ?
C13 C16 C21 C20 -178(3) . . . . ?
C2 C10 C11 C12 169.7(19) . . . . ?
C2 C3 C22 O2 96(3) . . . . ?
C2 C3 C22 C23 -85(3) . . . . ?
C6 N1 C9 C8 0(3) . . . . ?
C6 C5 C1 C4 -180(2) . . . . ?
C6 C5 C1 C2 73(3) . . . . ?
C5 C6 C7 C8 -176(3) . . . . ?
C9 N1 C6 C5 177(2) . . . . ?
C9 N1 C6 C7 -1(3) . . . . ?
C9 C8 C7 C6 -1(3) . . . . ?
C28 C27 C4 C1 -45(3) . . . . ?
C28 C27 C4 C3 -156(2) . . . . ?
C28 C27 C32 C31 2(3) . . . . ?
C28 C29 C30 C31 -4(4) . . . . ?
C28 C29 C30 C33 179(2) . . . . ?
C36 C55 C56 N4 172(2) . . . . ?
C36 C55 C56 C57 -11(5) . . . . ?
C36 C37 C34 C38 -134(2) . . . . ?
C36 C37 C34 C35 -17.3(18) . . . . ?
C36 C37 C60 C61 -55(3) . . . . ?
C36 C37 C60 C65 130(2) . . . . ?
C24 C23 C22 O2 -180(3) . . . . ?
C24 C23 C22 C3 1(5) . . . . ?
C14 C13 C16 C17 147(2) . . . . ?
C14 C13 C16 C21 -28(4) . . . . ?
C14 C13 C12 C11 1(3) . . . . ?
C14 C15 C10 C2 -176(2) . . . . ?
C14 C15 C10 C11 -4(3) . . . . ?
C15 C10 C11 C12 -3(3) . . . . ?
C10 C2 C1 C4 140(2) . . . . ?
C10 C2 C1 C5 -95(3) . . . . ?
C10 C2 C3 C4 -139(2) . . . . ?
C10 C2 C3 C22 100(2) . . . . ?
C10 C11 C12 C13 4(3) . . . . ?
C39 N3 C42 C41 1(3) . . . . ?
C39 C40 C41 I2 180.0(16) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C39 C38 C34 C37 -76(3) . . . . ?
C39 C38 C34 C35 -176(2) . . . . ?
C32 C27 C4 C1 137(2) . . . . ?
C32 C27 C4 C3 26(3) . . . . ?
C32 C27 C28 C29 -1(3) . . . . ?
C32 C31 C30 C29 6(4) . . . . ?
C32 C31 C30 C33 -177(3) . . . . ?
C26 N2 C23 C24 2(3) . . . . ?
C26 N2 C23 C22 -179(2) . . . . ?
C55 C36 C37 C34 135(2) . . . . ?
C55 C36 C37 C60 -104(3) . . . . ?
C55 C36 C35 C43 96(3) . . . . ?
C55 C36 C35 C34 -136(2) . . . . ?
C55 C56 C57 C58 173(3) . . . . ?
C1 C4 C3 C2 18.5(18) . . . . ?
C1 C4 C3 C22 136(2) . . . . ?
C1 C2 C10 C15 114(2) . . . . ?
C1 C2 C10 C11 -58(3) . . . . ?
C1 C2 C3 C4 -17.5(17) . . . . ?
C1 C2 C3 C22 -138.1(19) . . . . ?
C56 N4 C59 C58 11(4) . . . . ?
C56 C57 C58 C59 17(3) . . . . ?
C41 C40 C39 N3 -1(3) . . . . ?
C41 C40 C39 C38 175(3) . . . . ?
C38 C34 C35 C36 134(2) . . . . ?
C38 C34 C35 C43 -97(3) . . . . ?
C3 C4 C1 C2 -19.0(19) . . . . ?
C3 C4 C1 C5 -139(2) . . . . ?
C3 C2 C10 C15 -144(2) . . . . ?
C3 C2 C10 C11 44(3) . . . . ?
C3 C2 C1 C4 18.0(18) . . . . ?
C3 C2 C1 C5 143.1(19) . . . . ?
C37 C36 C55 O4 -101(3) . . . . ?
C37 C36 C55 C56 82(3) . . . . ?
C37 C36 C35 C43 -145(2) . . . . ?
C37 C36 C35 C34 -17.6(19) . . . . ?
C37 C34 C35 C36 17.5(19) . . . . ?
C37 C34 C35 C43 146(2) . . . . ?
C37 C60 C65 C64 172(2) . . . . ?
C16 C13 C14 C15 168(2) . . . . ?
C16 C13 C12 C11 -174.1(19) . . . . ?
C16 C17 C18 C19 -1(5) . . . . ?
C16 C21 C20 C19 -2(5) . . . . ?
C42 N3 C39 C40 0(3) . . . . ?
C42 N3 C39 C38 -176(2) . . . . ?
C12 C13 C14 C15 -7(3) . . . . ?
C12 C13 C16 C17 -38(3) . . . . ?
C12 C13 C16 C21 147(3) . . . . ?
C25 C24 C23 N2 -7(3) . . . . ?
C25 C24 C23 C22 175(3) . . . . ?
C49 C50 C51 C52 2(5) . . . . ?
C34 C37 C60 C61 52(3) . . . . ?
C34 C37 C60 C65 -124(2) . . . . ?
C23 N2 C26 C25 2(3) . . . . ?
C23 C24 C25 C26 7(3) . . . . ?
C53 C52 C51 C50 -2(5) . . . . ?
C59 N4 C56 C55 178(3) . . . . ?
C59 N4 C56 C57 0(3) . . . . ?
C61 C60 C65 C64 -4(3) . . . . ?
C48 C43 C44 C45 -9(4) . . . . ?
C48 C43 C35 C36 -38(3) . . . . ?
C48 C43 C35 C34 -150(2) . . . . ?
C48 C47 C46 C45 -8(4) . . . . ?
C48 C47 C46 C49 166(2) . . . . ?
C7 C6 C5 O1 178(3) . . . . ?
C7 C6 C5 C1 6(5) . . . . ?
C60 C37 C34 C38 102(3) . . . . ?
C60 C37 C34 C35 -142(2) . . . . ?
C60 C61 C62 C63 2(4) . . . . ?
C60 C65 C64 C63 4(3) . . . . ?
C54 C49 C46 C45 -27(4) . . . . ?
C54 C49 C46 C47 159(2) . . . . ?
C54 C49 C50 C51 -1(5) . . . . ?
C54 C53 C52 C51 -1(5) . . . . ?
C44 C43 C48 C47 10(4) . . . . ?
C44 C43 C35 C36 150(2) . . . . ?
C44 C43 C35 C34 38(3) . . . . ?
C44 C45 C46 C49 -165(2) . . . . ?
C44 C45 C46 C47 9(4) . . . . ?
C17 C16 C21 C20 7(4) . . . . ?
C17 C18 C19 C20 6(5) . . . . ?
C62 C61 C60 C37 -175(2) . . . . ?
C62 C61 C60 C65 1(3) . . . . ?
C62 C63 C64 C65 -1(4) . . . . ?
C35 C36 C55 O4 0(4) . . . . ?
C35 C36 C55 C56 -176(2) . . . . ?
C35 C36 C37 C34 17.4(18) . . . . ?
C35 C36 C37 C60 139(2) . . . . ?
C35 C43 C48 C47 -162(2) . . . . ?
C35 C43 C44 C45 163(2) . . . . ?
C21 C16 C17 C18 -5(4) . . . . ?
C18 C19 C20 C21 -5(5) . . . . ?
C46 C45 C44 C43 -1(3) . . . . ?
C46 C49 C54 C53 172(2) . . . . ?
C46 C49 C50 C51 -175(3) . . . . ?
C46 C47 C48 C43 -2(4) . . . . ?
C66 C63 C62 C61 179(2) . . . . ?
C66 C63 C64 C65 178(2) . . . . ?
C50 C49 C54 C53 -2(4) . . . . ?
C50 C49 C46 C45 147(3) . . . . ?
C50 C49 C46 C47 -27(4) . . . . ?
C52 C53 C54 C49 2(4) . . . . ?
C64 C63 C62 C61 -2(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 2.530
_oxdiff_exptl_absorpt_empirical_full_min 0.331
