# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_sn_imi_naph
_database_code_depnum_ccdc_archive 'CCDC 2480791'
loop_
_audit_author_name
_audit_author_address
'NATTAMAI. S.P. BHUVANESH'
; TexasAandMUniversity
United States of America
;
_audit_update_record             
;
2025-08-15 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_audit_creation_date             2025-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
snagarajan@acad.cutn.ac.in
nbhuv@mail.chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H30 N2'
_chemical_formula_sum            'C47 H30 N2'
_chemical_formula_weight         622.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         C47H30N2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.3454(2)
_cell_length_b                   12.08420(10)
_cell_length_c                   12.4389(3)
_cell_angle_alpha                69.537(2)
_cell_angle_beta                 80.214(2)
_cell_angle_gamma                88.2640(10)
_cell_volume                     1573.73(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46227
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.7290
_cell_measurement_theta_min      3.7990
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.747
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
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    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             652
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0377
-1 0 0 0.0463
0 1 5 0.2130
0 -1 0 0.1355
0 1 0 0.1303
-1 5 -4 0.1521
0 -1 -1 0.2785
-1 1 -5 0.2197
4 5 2 0.1196

_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.084
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9999 -0.0008 -0.0000 0.1365 0.0159 0.0103
-0.9999 0.0008 0.0000 -0.1365 -0.0159 -0.0103
-0.0034 0.9991 4.9979 -0.0681 0.0375 -0.6311
-0.0007 -0.9999 -0.0003 -0.0191 0.1343 -0.0112
0.0007 0.9999 0.0003 0.0191 -0.1343 0.0112
-0.9931 5.0012 -3.9967 0.0287 -0.8249 0.5594
0.0001 -0.9998 -0.9998 -0.0017 0.1000 0.1173
-0.9951 1.0016 -4.9973 -0.0302 -0.3220 0.6432
4.0017 4.9962 2.0004 0.6068 -0.5393 -0.1599

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            62661
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.171
_diffrn_reflns_theta_min         3.849
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -123.00 -35.00   0.50    0.05    --  -47.48 -22.00  33.00  176
  2  ω    -27.00  17.00   0.50    0.05    --   47.48 -22.00  33.00   88
  3  ω     35.00 123.00   0.50    0.05    --   47.48  22.00-160.00  176
  4  ω   -166.00 -79.00   0.50    0.20    --  -91.75 -22.00  33.00  174
  5  ω   -166.00 -79.00   0.50    0.20    --  -91.75 -22.00  33.00  174
  6  ω    101.00 178.00   0.50    0.20    --  113.25  22.00-160.00  154
  7  ω    -39.00  26.00   0.50    0.05    --  -47.48  38.00 -30.00  130
  8  ω    -12.00  28.00   0.50    0.05    --  -47.48  19.00-120.00   80
  9  ω    -12.00  28.00   0.50    0.05    --  -47.48  19.00 -60.00   80
 10  ω    -17.00  28.00   0.50    0.05    --  -47.48  22.00-160.00   90
 11  ω    -27.00  12.00   0.50    0.05    --   47.48 -19.00 -90.00   78
 12  ω    -27.00  12.00   0.50    0.05    --   47.48 -19.00  60.00   78
 13  ω      0.00  80.00   0.50    0.05    --   47.48 -99.00-150.00  160
 14  ω     34.00  93.00   0.50    0.05    --   47.48-125.00 120.00  118
 15  ω    -27.00  12.00   0.50    0.05    --   47.48 -19.00-180.00   78
 16  ω    -27.00  12.00   0.50    0.05    --   47.48 -19.00-120.00   78
 17  ω    -75.00 -19.00   0.50    0.20    --  -91.75  61.00   0.00  112
 18  ω    -75.00 -19.00   0.50    0.20    --  -91.75  61.00 150.00  112
 19  ω    -85.00 -22.00   0.50    0.20    --  -91.75 125.00-120.00  126
 20  ω     44.00 111.00   0.50    0.20    --  113.25-125.00 -90.00  134
 21  ω     42.00 106.00   0.50    0.20    --  113.25 -95.00  60.00  128
 22  ω     42.00  75.00   0.50    0.20    --  113.25 -61.00  30.00   66
 23  ω     42.00 106.00   0.50    0.20    --  113.25 -95.00  60.00  128
 24  ω     44.00 111.00   0.50    0.20    --  113.25-125.00 -60.00  134
 25  ω    100.00 176.00   0.50    0.20    --  113.25  15.00 120.00  152
 26  ω     42.00 106.00   0.50    0.20    --  113.25 -95.00 120.00  128
 27  ω     44.00 111.00   0.50    0.20    --  113.25-125.00 -60.00  134
 28  ω     42.00  75.00   0.50    0.20    --  113.25 -61.00  60.00   66
 29  ω     42.00  75.00   0.50    0.20    --  113.25 -61.00 120.00   66
 30  ω    106.00 178.00   0.50    0.20    --  113.25  61.00 120.00  144
 31  ω    100.00 176.00   0.50    0.20    --  113.25  15.00  30.00  152
 32  ω     42.00 106.00   0.50    0.20    --  113.25 -95.00 -60.00  128
 33  ω     42.00 106.00   0.50    0.20    --  113.25 -95.00-180.00  128
 34  ω     42.00 106.00   0.50    0.20    --  113.25 -95.00  90.00  128
 35  ω     44.00 111.00   0.50    0.20    --  113.25-125.00 -30.00  134
 36  ω     42.00  75.00   0.50    0.20    --  113.25 -61.00 -60.00   66
 37  ω     42.00 106.00   0.50    0.20    --  113.25 -95.00 150.00  128
 38  ω     42.00  75.00   0.50    0.20    --  113.25 -61.00-120.00   66
 39  ω     42.00  75.00   0.50    0.20    --  113.25 -61.00 150.00   66
 40  ω     95.00 178.00   0.50    0.20    --  113.25 125.00   0.00  166
 41  ω    101.00 178.00   0.50    0.20    --  113.25  30.00  60.00  154
 42  ω     42.00 106.00   0.50    0.20    --  113.25 -95.00   0.00  128
 43  ω    106.00 178.00   0.50    0.20    --  113.25  61.00 -60.00  144
 44  ω     42.00 106.00   0.50    0.20    --  113.25 -95.00-150.00  128
 45  ω     42.00 106.00   0.50    0.20    --  113.25 -95.00-120.00  128
 46  ω     42.00 106.00   0.50    0.20    --  113.25 -95.00  30.00  128
 47  ω     44.00 111.00   0.50    0.20    --  113.25-125.00  60.00  134
 48  ω    106.00 178.00   0.50    0.20    --  113.25  61.00 120.00  144
 49  ω     50.00  75.00   0.50    0.20    --  113.25 -61.00 -30.00   50
 50  ω     55.00  80.00   0.50    0.05    --   47.48  22.00-160.00   50
 51  ω     -7.00  18.00   0.50    0.05    --   14.00  72.00  38.07   50
 52  ω    -34.00  -9.00   0.50    0.05    --  -22.00 -60.00  44.48   50
 53  ω    -31.00  -6.00   0.50    0.05    --  -22.00 -62.00  77.19   50
 54  ω      5.00  31.00   0.50    0.05    --   22.00  62.00-121.83   52
 55  ω    -37.00 -12.00   0.50    0.05    --  -26.00 -58.00  12.20   50
 56  ω    -38.00 -13.00   0.50    0.05    --  -26.00 -57.00-176.47   50
 57  ω     16.00  41.00   0.50    0.05    --   30.00  55.00  83.07   50
 58  ω    -46.00 -21.00   0.50    0.05    --  -34.00 -53.00 -83.93   50
 59  ω    -51.00 -26.00   0.50    0.05    --  -38.00 -51.00-132.11   50
 60  ω    -54.00 -29.00   0.50    0.05    --  -42.00 -50.00  -0.45   50
 61  ω    -54.00 -29.00   0.50    0.05    --  -42.00 -50.00-105.13   50
 62  ω    -57.00 -29.00   0.50    0.05    --  -42.00 -49.00 117.52   56
 63  ω    -54.00 -29.00   0.50    0.05    --  -42.00 -50.00-145.94   50
 64  ω    -66.00 -22.00   0.50    0.05    --  -47.48 125.00  60.00   88
 65  ω   -101.00 -75.00   0.50    0.05    --  -50.00 -46.00-105.74   52
 66  ω    -62.00 -37.00   0.50    0.05    --  -50.00 -46.00-105.74   50
 67  ω    -89.00 -41.00   0.50    0.05    --  -54.00 -45.00 162.91   96
 68  ω    -73.00 -41.00   0.50    0.05    --  -54.00 -46.00 178.45   64
 69  ω    -75.00 -49.00   0.50    0.05    --  -62.00 -47.00  91.15   52
 70  ω    -74.00 -49.00   0.50    0.05    --  -62.00 -47.00 -31.53   50
 71  ω    -77.00 -51.00   0.50    0.05    --  -62.00 -46.00 105.06   52
 72  ω    -78.00 -53.00   0.50    0.05    --  -66.00 -47.00  47.84   50
 73  ω    -81.00 -55.00   0.50    0.05    --  -66.00 -47.00  30.52   52
 74  ω    -79.00 -53.00   0.50    0.05    --  -66.00 -47.00 -53.87   52
 75  ω    -78.00 -53.00   0.50    0.05    --  -66.00 -47.00 -46.21   50
 76  ω    -82.00 -57.00   0.50    0.05    --  -70.00 -47.00  -8.70   50
 77  ω    -82.00 -57.00   0.50    0.05    --  -70.00 -47.00 155.91   50
 78  ω    -82.00 -57.00   0.50    0.05    --  -70.00 -47.00-145.94   50
 79  ω    -82.00 -57.00   0.50    0.05    --  -70.00 -47.00 148.93   50
 80  ω    -83.00 -57.00   0.50    0.05    --  -70.00 -47.00  68.32   52
 81  ω    -84.00 -58.00   0.50    0.05    --  -70.00 -47.00 134.61   52
 82  ω    -83.00 -57.00   0.50    0.05    --  -70.00 -47.00  84.98   52
 83  ω    -82.00 -57.00   0.50    0.05    --  -70.00 -47.00  11.47   50
 84  ω    -82.00 -57.00   0.50    0.05    --  -70.00 -47.00-118.47   50
 85  ω    -85.00 -60.00   0.50    0.05    --  -74.00 -43.00-166.94   50
 86  ω    -95.00 -64.00   0.50    0.05    --  -74.00 -42.00 179.36   62
 87  ω    -91.00 -65.00   0.50    0.05    --  -78.00 -42.00 141.84   52
 88  ω    -94.00 -68.00   0.50    0.20    --  -82.00 -44.00-127.17   52
 89  ω    -97.00 -71.00   0.50    0.20    --  -82.00 -41.00  62.69   52
 90  ω   -103.00 -77.00   0.50    0.20    --  -86.00 -46.00 130.64   52
 91  ω    -99.00 -73.00   0.50    0.20    --  -86.00 -39.00 -66.43   52
 92  ω    -98.00 -73.00   0.50    0.20    --  -86.00 -39.00 -97.15   50
 93  ω   -102.00 -77.00   0.50    0.20    --  -90.00 -37.00 171.71   50
 94  ω   -104.00 -78.00   0.50    0.20    --  -90.00 -46.00 143.75   52
 95  ω   -104.00 -79.00   0.50    0.20    --  -91.75 -46.00 156.48   50
 96  ω   -104.00 -79.00   0.50    0.20    --  -91.75 -45.00  30.00   50
 97  ω   -112.00 -87.00   0.50    0.20    --  -91.75 -48.00  -8.83   50
 98  ω   -105.00 -79.00   0.50    0.20    --  -91.75 -46.00  21.08   52
 99  ω   -105.00 -79.00   0.50    0.20    --  -91.75 -45.00 -90.00   52
100  ω   -106.00 -80.00   0.50    0.20    --  -91.75 -44.00-104.81   52
101  ω   -105.00 -79.00   0.50    0.20    --  -91.75 -45.00 -60.00   52
102  ω   -104.00 -78.00   0.50    0.20    --  -91.75 -40.00  -3.77   52
103  ω   -111.00 -85.00   0.50    0.20    --  -91.75 -45.00-180.00   52
104  ω   -161.00-135.00   0.50    0.20    --  -91.75 -45.00  30.00   52
105  ω   -107.00 -81.00   0.50    0.20    --  -91.75 -47.00  40.92   52
106  ω   -108.00 -82.00   0.50    0.20    --  -91.75 -47.00  61.02   52
107  ω   -106.00 -80.00   0.50    0.20    --  -91.75 -38.00  86.09   52
108  ω   -117.00 -80.00   0.50    0.20    --  -91.75 -45.00-150.00   74
109  ω   -107.00 -81.00   0.50    0.20    --  -91.75 -45.00 -30.00   52
110  ω   -105.00 -79.00   0.50    0.20    --  -91.75 -45.00  84.73   52
111  ω   -106.00 -81.00   0.50    0.20    --  -91.75 -47.00  -2.72   50
112  ω   -105.00 -79.00   0.50    0.20    --  -91.75 -46.00 -38.41   52
113  ω   -107.00 -81.00   0.50    0.20    --  -91.75 -47.00 118.41   52
114  ω   -104.00 -78.00   0.50    0.20    --  -91.75 -40.00 -78.66   52
115  ω   -104.00 -79.00   0.50    0.20    --  -91.75 -46.00-128.42   50
116  ω    104.00 130.00   0.50    0.20    --  113.25  45.00-180.00   52
117  ω    102.00 149.00   0.50    0.20    --  113.25  45.00 -60.00   94
118  ω    106.00 131.00   0.50    0.20    --  113.25  61.00 -90.00   50
119  ω    153.00 178.00   0.50    0.20    --  113.25  61.00 -30.00   50
120  ω    106.00 131.00   0.50    0.20    --  113.25  61.00 -30.00   50
121  ω    150.00 176.00   0.50    0.20    --  113.25  61.00  90.00   52
122  ω    107.00 133.00   0.50    0.20    --  113.25  61.00  90.00   52
123  ω    105.00 164.00   0.50    0.20    --  113.25  45.00-150.00  118
124  ω    112.00 168.00   0.50    0.20    --  113.25  77.00 -90.00  112
125  ω    116.00 142.00   0.50    0.20    --  113.25 125.00-180.00   52
126  ω    105.00 131.00   0.50    0.20    --  113.25  45.00   0.00   52
127  ω    102.00 138.00   0.50    0.20    --  113.25  45.00 -30.00   72
128  ω    110.00 142.00   0.50    0.20    --  113.25  77.00-120.00   64
129  ω    102.00 128.00   0.50    0.20    --  113.25  45.00 120.00   52
130  ω    101.00 127.00   0.50    0.20    --  113.25  45.00 150.00   52
131  ω    146.00 172.00   0.50    0.20    --  113.25  45.00 -90.00   52
132  ω    103.00 129.00   0.50    0.20    --  113.25  45.00  60.00   52
133  ω    106.00 132.00   0.50    0.20    --  113.25  61.00   0.00   52
134  ω    150.00 176.00   0.50    0.20    --  113.25  61.00 150.00   52
135  ω    106.00 132.00   0.50    0.20    --  113.25  61.00 150.00   52
136  ω    101.00 178.00   0.50    0.20    --  113.25  45.00-120.00  154
137  ω    101.00 126.00   0.50    0.20    --  113.25  45.00 -90.00   50
138  ω    107.00 133.00   0.50    0.20    --  113.25  61.00  30.00   52
139  ω    150.00 176.00   0.50    0.20    --  113.25  61.00-180.00   52
140  ω    107.00 133.00   0.50    0.20    --  113.25  61.00-180.00   52
141  ω    113.00 139.00   0.50    0.20    --  113.25 125.00  90.00   52
142  ω    153.00 178.00   0.50    0.20    --  113.25  45.00  90.00   50
143  ω    101.00 127.00   0.50    0.20    --  113.25  45.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1365695000
_diffrn_orient_matrix_UB_12      0.0190039000
_diffrn_orient_matrix_UB_13      -0.0173347000
_diffrn_orient_matrix_UB_21      0.0157701000
_diffrn_orient_matrix_UB_22      -0.1343403000
_diffrn_orient_matrix_UB_23      0.0343653000
_diffrn_orient_matrix_UB_31      0.0102887000
_diffrn_orient_matrix_UB_32      0.0112090000
_diffrn_orient_matrix_UB_33      -0.1285089000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           '1 mA'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           '50 kV'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6488
_reflns_number_total             6791
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.142a 64-bit (release 17-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²+0.6035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          
;
The crystals were large but of poor quality. A larger crystal was 
cut and used for data collection. 

The thermal ellipsoids for C38 were abnormal and showed 
residual electron density in the electron density maps, 
resulting in a level B alert. Our trials to add 
additional restraints and constraints were unsuccessful 
in resolving this alert.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C39(H39), C40(H40), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47)
;
_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
N1 N 0.74537(8) 0.28774(8) 0.30579(8) 0.0230(2) Uani 1 1 d . . . . .
N2 N 0.58741(8) 0.39060(8) 0.24241(8) 0.0237(2) Uani 1 1 d . . . . .
C1 C 0.67383(10) 0.45406(10) 0.37979(10) 0.0235(2) Uani 1 1 d . . . . .
C2 C 0.72700(10) 0.42018(10) 0.47920(10) 0.0245(2) Uani 1 1 d . . . . .
H2 H 0.767426 0.347721 0.501118 0.029 Uiso 1 1 calc R U . . .
C3 C 0.72129(10) 0.49188(10) 0.54669(10) 0.0247(2) Uani 1 1 d . . . . .
C4 C 0.66336(10) 0.59872(10) 0.51336(10) 0.0252(2) Uani 1 1 d . . . . .
H4 H 0.658297 0.646751 0.560198 0.030 Uiso 1 1 calc R U . . .
C5 C 0.61234(10) 0.63671(10) 0.41189(10) 0.0243(2) Uani 1 1 d . . . . .
C6 C 0.61709(10) 0.56253(10) 0.34682(10) 0.0238(2) Uani 1 1 d . . . . .
H6 H 0.581165 0.586074 0.278913 0.029 Uiso 1 1 calc R U . . .
C7 C 0.66916(10) 0.37863(10) 0.30961(10) 0.0232(2) Uani 1 1 d . . . . .
C8 C 0.61162(10) 0.30562(10) 0.19228(10) 0.0231(2) Uani 1 1 d . . . . .
C9 C 0.70837(10) 0.24036(10) 0.22928(10) 0.0231(2) Uani 1 1 d . . . . .
C10 C 0.75365(10) 0.14641(10) 0.18930(10) 0.0248(2) Uani 1 1 d . . . . .
C11 C 0.69031(10) 0.12220(10) 0.10994(10) 0.0256(2) Uani 1 1 d . . . . .
C12 C 0.58616(10) 0.18988(10) 0.07183(10) 0.0244(2) Uani 1 1 d . . . . .
C13 C 0.54781(10) 0.28333(10) 0.11160(10) 0.0233(2) Uani 1 1 d . . . . .
C14 C 0.45118(11) 0.35190(10) 0.07227(10) 0.0261(2) Uani 1 1 d . . . . .
H14 H 0.427237 0.415091 0.099057 0.031 Uiso 1 1 calc R U . . .
C15 C 0.39091(11) 0.32827(11) -0.00473(11) 0.0286(2) Uani 1 1 d . . . . .
H15 H 0.326357 0.375586 -0.032100 0.034 Uiso 1 1 calc R U . . .
C16 C 0.42557(11) 0.23385(11) -0.04238(10) 0.0288(3) Uani 1 1 d . . . . .
H16 H 0.382875 0.215926 -0.093965 0.035 Uiso 1 1 calc R U . . .
C17 C 0.52091(11) 0.16674(10) -0.00538(10) 0.0274(2) Uani 1 1 d . . . . .
H17 H 0.543284 0.103419 -0.032449 0.033 Uiso 1 1 calc R U . . .
C18 C 0.73209(12) 0.03156(11) 0.06791(12) 0.0326(3) Uani 1 1 d . . . . .
H18 H 0.691217 0.014068 0.014863 0.039 Uiso 1 1 calc R U . . .
C19 C 0.83027(13) -0.03245(12) 0.10131(13) 0.0383(3) Uani 1 1 d . . . . .
H19 H 0.856909 -0.092369 0.070597 0.046 Uiso 1 1 calc R U . . .
C20 C 0.89066(12) -0.00938(12) 0.18023(13) 0.0368(3) Uani 1 1 d . . . . .
H20 H 0.957500 -0.054639 0.204479 0.044 Uiso 1 1 calc R U . . .
C21 C 0.85351(11) 0.07895(11) 0.22305(12) 0.0310(3) Uani 1 1 d . . . . .
H21 H 0.895734 0.094722 0.276122 0.037 Uiso 1 1 calc R U . . .
C22 C 0.85198(10) 0.25843(10) 0.35671(10) 0.0234(2) Uani 1 1 d . . . . .
C23 C 0.85019(11) 0.16249(11) 0.45917(11) 0.0280(2) Uani 1 1 d . . . . .
H23 H 0.778908 0.115836 0.495871 0.034 Uiso 1 1 calc R U . . .
C24 C 0.95382(12) 0.13558(12) 0.50730(11) 0.0329(3) Uani 1 1 d . . . . .
H24 H 0.953622 0.070404 0.577571 0.039 Uiso 1 1 calc R U . . .
C25 C 1.05761(12) 0.20378(12) 0.45288(12) 0.0354(3) Uani 1 1 d . . . . .
H25 H 1.128445 0.185190 0.485956 0.042 Uiso 1 1 calc R U . . .
C26 C 1.05835(11) 0.29912(12) 0.35023(12) 0.0334(3) Uani 1 1 d . . . . .
H26 H 1.129782 0.345420 0.313162 0.040 Uiso 1 1 calc R U . . .
C27 C 0.95520(10) 0.32709(10) 0.30156(11) 0.0272(2) Uani 1 1 d . . . . .
H27 H 0.955361 0.392397 0.231395 0.033 Uiso 1 1 calc R U . . .
C28 C 0.77433(10) 0.45320(10) 0.65533(10) 0.0253(2) Uani 1 1 d . . . . .
C29 C 0.88879(11) 0.41254(10) 0.65471(10) 0.0269(2) Uani 1 1 d . . . . .
H29 H 0.931910 0.403204 0.586104 0.032 Uiso 1 1 calc R U . . .
C30 C 0.94355(10) 0.38428(10) 0.75524(11) 0.0268(2) Uani 1 1 d . . . . .
C31 C 0.87626(10) 0.39525(10) 0.85823(10) 0.0269(2) Uani 1 1 d . . . . .
C32 C 0.75697(11) 0.43228(10) 0.85794(10) 0.0279(2) Uani 1 1 d . . . . .
H32 H 0.710474 0.436410 0.927474 0.033 Uiso 1 1 calc R U . . .
C33 C 0.70728(10) 0.46233(10) 0.75888(10) 0.0267(2) Uani 1 1 d . . . . .
H33 H 0.627735 0.489347 0.759591 0.032 Uiso 1 1 calc R U . . .
C34 C 1.06461(11) 0.35230(11) 0.75425(11) 0.0316(3) Uani 1 1 d . . . . .
H34 H 1.110381 0.344204 0.686130 0.038 Uiso 1 1 calc R U . . .
C35 C 1.11633(12) 0.33291(12) 0.85088(12) 0.0355(3) Uani 1 1 d . . . . .
H35 H 1.198199 0.313191 0.848443 0.043 Uiso 1 1 calc R U . . .
C36 C 1.04955(12) 0.34185(12) 0.95391(12) 0.0374(3) Uani 1 1 d . . . . .
H36 H 1.086161 0.327021 1.020647 0.045 Uiso 1 1 calc R U . . .
C37 C 0.93220(12) 0.37185(12) 0.95772(11) 0.0330(3) Uani 1 1 d . . . . .
H37 H 0.887480 0.377132 1.027524 0.040 Uiso 1 1 calc R U . . .
C38 C 0.55244(10) 0.75464(10) 0.37692(9) 0.0238(2) Uani 1 1 d . . . . .
C39 C 0.59439(11) 0.84679(11) 0.40621(11) 0.0288(2) Uani 1 1 d . . . . .
H39 H 0.663032 0.836268 0.442699 0.035 Uiso 1 1 calc R U . . .
C40 C 0.53686(12) 0.95158(11) 0.38244(11) 0.0302(3) Uani 1 1 d . . . . .
H40 H 0.566295 1.013312 0.402405 0.036 Uiso 1 1 calc R U . . .
C41 C 0.43409(11) 0.96946(10) 0.32852(10) 0.0289(3) Uani 1 1 d . . . . .
C42 C 0.39490(11) 0.87774(10) 0.29481(10) 0.0275(2) Uani 1 1 d . . . . .
C43 C 0.45728(10) 0.77045(10) 0.31991(10) 0.0261(2) Uani 1 1 d . . . . .
H43 H 0.432448 0.709064 0.296732 0.031 Uiso 1 1 calc R U . . .
C44 C 0.36924(12) 1.07483(11) 0.30787(11) 0.0342(3) Uani 1 1 d . . . . .
H44 H 0.393287 1.135665 0.332225 0.041 Uiso 1 1 calc R U . . .
C45 C 0.27183(12) 1.08931(12) 0.25283(12) 0.0368(3) Uani 1 1 d . . . . .
H45 H 0.229498 1.160684 0.238239 0.044 Uiso 1 1 calc R U . . .
C46 C 0.23413(12) 0.99917(13) 0.21780(12) 0.0372(3) Uani 1 1 d . . . . .
H46 H 0.166980 1.010518 0.179143 0.045 Uiso 1 1 calc R U . . .
C47 C 0.29319(11) 0.89568(12) 0.23888(11) 0.0321(3) Uani 1 1 d . . . . .
H47 H 0.266001 0.835095 0.215933 0.039 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
N1 C7 1.3860(14) . ?
N1 C9 1.3933(14) . ?
N1 C22 1.4377(14) . ?
N2 C7 1.3232(14) . ?
N2 C8 1.3753(14) . ?
C1 C2 1.3947(16) . ?
C1 C6 1.4013(16) . ?
C1 C7 1.4733(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.3952(16) . ?
C3 C4 1.3921(16) . ?
C3 C28 1.4915(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.4022(16) . ?
C5 C6 1.3968(15) . ?
C5 C38 1.5134(16) . ?
C6 H6 0.9500 . ?
C8 C9 1.3799(15) . ?
C8 C13 1.4323(15) . ?
C9 C10 1.4397(15) . ?
C10 C11 1.4256(16) . ?
C10 C21 1.4110(16) . ?
C11 C12 1.4665(16) . ?
C11 C18 1.4080(16) . ?
C12 C13 1.4132(15) . ?
C12 C17 1.4110(16) . ?
C13 C14 1.4041(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.3756(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.3998(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.3765(17) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.3756(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.3937(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.3765(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.3886(16) . ?
C22 C27 1.3851(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.3880(17) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.3871(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.3742(16) . ?
C28 C33 1.4181(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.4208(17) . ?
C30 C31 1.4219(17) . ?
C30 C34 1.4147(16) . ?
C31 C32 1.4127(16) . ?
C31 C37 1.4232(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.3707(17) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.3705(18) . ?
C35 H35 0.9500 . ?
C35 C36 1.411(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.3666(19) . ?
C37 H37 0.9500 . ?
C38 C39 1.4051(16) . ?
C38 C43 1.3631(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.3677(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.4161(18) . ?
C41 C42 1.4212(17) . ?
C41 C44 1.4169(17) . ?
C42 C43 1.4198(16) . ?
C42 C47 1.4195(17) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.372(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.408(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.3643(19) . ?
C47 H47 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
C7 N1 C9 106.50(9) . . ?
C7 N1 C22 127.07(9) . . ?
C9 N1 C22 125.87(9) . . ?
C7 N2 C8 105.16(9) . . ?
C2 C1 C6 119.16(10) . . ?
C2 C1 C7 123.16(10) . . ?
C6 C1 C7 117.62(10) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.50(11) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C28 120.32(10) . . ?
C4 C3 C2 119.55(11) . . ?
C4 C3 C28 120.12(10) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.16(10) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C38 119.72(10) . . ?
C6 C5 C4 118.33(10) . . ?
C6 C5 C38 121.95(10) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.26(10) . . ?
C5 C6 H6 119.4 . . ?
N1 C7 C1 125.89(10) . . ?
N2 C7 N1 111.88(10) . . ?
N2 C7 C1 122.23(10) . . ?
N2 C8 C9 111.50(10) . . ?
N2 C8 C13 126.54(10) . . ?
C9 C8 C13 121.96(10) . . ?
N1 C9 C10 132.03(10) . . ?
C8 C9 N1 104.96(9) . . ?
C8 C9 C10 123.01(10) . . ?
C11 C10 C9 115.74(10) . . ?
C21 C10 C9 124.93(11) . . ?
C21 C10 C11 119.33(10) . . ?
C10 C11 C12 121.51(10) . . ?
C18 C11 C10 117.65(11) . . ?
C18 C11 C12 120.83(11) . . ?
C13 C12 C11 120.19(10) . . ?
C17 C12 C11 122.68(10) . . ?
C17 C12 C13 117.13(11) . . ?
C12 C13 C8 117.55(10) . . ?
C14 C13 C8 121.63(10) . . ?
C14 C13 C12 120.82(10) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.51(11) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.39(11) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.64(11) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.3 . . ?
C16 C17 C12 121.48(11) . . ?
C16 C17 H17 119.3 . . ?
C11 C18 H18 119.0 . . ?
C19 C18 C11 122.01(12) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.98(12) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.04(12) . . ?
C21 C20 H20 120.0 . . ?
C10 C21 H21 119.5 . . ?
C20 C21 C10 120.97(12) . . ?
C20 C21 H21 119.5 . . ?
C23 C22 N1 119.94(10) . . ?
C27 C22 N1 118.81(10) . . ?
C27 C22 C23 121.25(11) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.20(11) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.03(12) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.21(12) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.26(12) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 119.05(11) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C29 C28 C3 120.49(11) . . ?
C29 C28 C33 119.94(11) . . ?
C33 C28 C3 119.54(10) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.93(11) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C31 118.72(11) . . ?
C34 C30 C29 122.22(11) . . ?
C34 C30 C31 118.96(11) . . ?
C30 C31 C37 118.99(11) . . ?
C32 C31 C30 119.14(11) . . ?
C32 C31 C37 121.85(11) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.03(11) . . ?
C33 C32 H32 119.5 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.15(11) . . ?
C32 C33 H33 119.9 . . ?
C30 C34 H34 119.8 . . ?
C35 C34 C30 120.47(12) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.85(12) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.01(12) . . ?
C37 C36 H36 120.0 . . ?
C31 C37 H37 119.6 . . ?
C36 C37 C31 120.71(12) . . ?
C36 C37 H37 119.6 . . ?
C39 C38 C5 119.21(10) . . ?
C43 C38 C5 120.38(10) . . ?
C43 C38 C39 120.40(11) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.31(12) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.01(11) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 C42 118.44(11) . . ?
C40 C41 C44 122.30(12) . . ?
C44 C41 C42 119.26(12) . . ?
C43 C42 C41 119.07(11) . . ?
C47 C42 C41 118.83(11) . . ?
C47 C42 C43 122.09(11) . . ?
C38 C43 C42 120.66(11) . . ?
C38 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C41 C44 H44 119.9 . . ?
C45 C44 C41 120.22(12) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.49(12) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.58(13) . . ?
C47 C46 H46 119.7 . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.58(13) . . ?
C46 C47 H47 119.7 . . ?

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
N1 C9 C10 C11 179.58(11) . . . . ?
N1 C9 C10 C21 -0.3(2) . . . . ?
N1 C22 C23 C24 -179.84(11) . . . . ?
N1 C22 C27 C26 -179.93(10) . . . . ?
N2 C8 C9 N1 -0.06(12) . . . . ?
N2 C8 C9 C10 -179.31(10) . . . . ?
N2 C8 C13 C12 -178.89(10) . . . . ?
N2 C8 C13 C14 1.58(18) . . . . ?
C1 C2 C3 C4 -0.86(17) . . . . ?
C1 C2 C3 C28 177.71(10) . . . . ?
C2 C1 C6 C5 -0.35(16) . . . . ?
C2 C1 C7 N1 -22.59(17) . . . . ?
C2 C1 C7 N2 156.49(11) . . . . ?
C2 C3 C4 C5 -1.13(17) . . . . ?
C2 C3 C28 C29 49.12(16) . . . . ?
C2 C3 C28 C33 -133.01(12) . . . . ?
C3 C4 C5 C6 2.33(17) . . . . ?
C3 C4 C5 C38 -178.65(10) . . . . ?
C3 C28 C29 C30 175.01(10) . . . . ?
C3 C28 C33 C32 -176.97(10) . . . . ?
C4 C3 C28 C29 -132.32(12) . . . . ?
C4 C3 C28 C33 45.56(15) . . . . ?
C4 C5 C6 C1 -1.58(16) . . . . ?
C4 C5 C38 C39 30.66(15) . . . . ?
C4 C5 C38 C43 -147.93(11) . . . . ?
C5 C38 C39 C40 -175.67(10) . . . . ?
C5 C38 C43 C42 175.11(10) . . . . ?
C6 C1 C2 C3 1.59(16) . . . . ?
C6 C1 C7 N1 160.30(11) . . . . ?
C6 C1 C7 N2 -20.63(16) . . . . ?
C6 C5 C38 C39 -150.35(11) . . . . ?
C6 C5 C38 C43 31.06(16) . . . . ?
C7 N1 C9 C8 -0.27(12) . . . . ?
C7 N1 C9 C10 178.89(12) . . . . ?
C7 N1 C22 C23 103.20(13) . . . . ?
C7 N1 C22 C27 -77.01(15) . . . . ?
C7 N2 C8 C9 0.38(13) . . . . ?
C7 N2 C8 C13 -179.69(11) . . . . ?
C7 C1 C2 C3 -175.48(10) . . . . ?
C7 C1 C6 C5 176.89(10) . . . . ?
C8 N2 C7 N1 -0.56(12) . . . . ?
C8 N2 C7 C1 -179.76(10) . . . . ?
C8 C9 C10 C11 -1.38(16) . . . . ?
C8 C9 C10 C21 178.75(11) . . . . ?
C8 C13 C14 C15 -179.62(11) . . . . ?
C9 N1 C7 N2 0.54(13) . . . . ?
C9 N1 C7 C1 179.70(10) . . . . ?
C9 N1 C22 C23 -86.49(14) . . . . ?
C9 N1 C22 C27 93.30(14) . . . . ?
C9 C8 C13 C12 1.03(16) . . . . ?
C9 C8 C13 C14 -178.50(10) . . . . ?
C9 C10 C11 C12 0.29(16) . . . . ?
C9 C10 C11 C18 179.53(11) . . . . ?
C9 C10 C21 C20 -179.94(12) . . . . ?
C10 C11 C12 C13 1.44(17) . . . . ?
C10 C11 C12 C17 -179.13(11) . . . . ?
C10 C11 C18 C19 0.08(19) . . . . ?
C11 C10 C21 C20 0.20(19) . . . . ?
C11 C12 C13 C8 -2.07(16) . . . . ?
C11 C12 C13 C14 177.47(10) . . . . ?
C11 C12 C17 C16 -178.10(11) . . . . ?
C11 C18 C19 C20 0.8(2) . . . . ?
C12 C11 C18 C19 179.33(12) . . . . ?
C12 C13 C14 C15 0.86(18) . . . . ?
C13 C8 C9 N1 -179.99(10) . . . . ?
C13 C8 C9 C10 0.75(17) . . . . ?
C13 C12 C17 C16 1.34(17) . . . . ?
C13 C14 C15 C16 0.98(18) . . . . ?
C14 C15 C16 C17 -1.64(19) . . . . ?
C15 C16 C17 C12 0.45(19) . . . . ?
C17 C12 C13 C8 178.48(10) . . . . ?
C17 C12 C13 C14 -1.99(16) . . . . ?
C18 C11 C12 C13 -177.78(11) . . . . ?
C18 C11 C12 C17 1.64(18) . . . . ?
C18 C19 C20 C21 -1.2(2) . . . . ?
C19 C20 C21 C10 0.7(2) . . . . ?
C21 C10 C11 C12 -179.84(11) . . . . ?
C21 C10 C11 C18 -0.60(17) . . . . ?
C22 N1 C7 N2 172.37(10) . . . . ?
C22 N1 C7 C1 -8.48(18) . . . . ?
C22 N1 C9 C8 -172.23(10) . . . . ?
C22 N1 C9 C10 6.94(19) . . . . ?
C22 C23 C24 C25 -0.31(19) . . . . ?
C23 C22 C27 C26 -0.15(17) . . . . ?
C23 C24 C25 C26 0.0(2) . . . . ?
C24 C25 C26 C27 0.2(2) . . . . ?
C25 C26 C27 C22 -0.14(18) . . . . ?
C27 C22 C23 C24 0.37(18) . . . . ?
C28 C3 C4 C5 -179.71(10) . . . . ?
C28 C29 C30 C31 1.97(17) . . . . ?
C28 C29 C30 C34 -174.29(11) . . . . ?
C29 C28 C33 C32 0.92(17) . . . . ?
C29 C30 C31 C32 0.82(17) . . . . ?
C29 C30 C31 C37 -177.40(11) . . . . ?
C29 C30 C34 C35 175.86(11) . . . . ?
C30 C31 C32 C33 -2.76(17) . . . . ?
C30 C31 C37 C36 1.46(19) . . . . ?
C30 C34 C35 C36 1.4(2) . . . . ?
C31 C30 C34 C35 -0.39(18) . . . . ?
C31 C32 C33 C28 1.92(18) . . . . ?
C32 C31 C37 C36 -176.71(12) . . . . ?
C33 C28 C29 C30 -2.86(17) . . . . ?
C34 C30 C31 C32 177.20(11) . . . . ?
C34 C30 C31 C37 -1.01(17) . . . . ?
C34 C35 C36 C37 -0.9(2) . . . . ?
C35 C36 C37 C31 -0.5(2) . . . . ?
C37 C31 C32 C33 175.41(11) . . . . ?
C38 C5 C6 C1 179.42(10) . . . . ?
C38 C39 C40 C41 0.24(18) . . . . ?
C39 C38 C43 C42 -3.46(17) . . . . ?
C39 C40 C41 C42 -2.74(17) . . . . ?
C39 C40 C41 C44 176.90(11) . . . . ?
C40 C41 C42 C43 2.17(17) . . . . ?
C40 C41 C42 C47 -178.92(11) . . . . ?
C40 C41 C44 C45 178.45(12) . . . . ?
C41 C42 C43 C38 0.89(17) . . . . ?
C41 C42 C47 C46 0.04(18) . . . . ?
C41 C44 C45 C46 0.94(19) . . . . ?
C42 C41 C44 C45 -1.91(18) . . . . ?
C43 C38 C39 C40 2.92(18) . . . . ?
C43 C42 C47 C46 178.90(12) . . . . ?
C44 C41 C42 C43 -177.48(11) . . . . ?
C44 C41 C42 C47 1.42(17) . . . . ?
C44 C45 C46 C47 0.6(2) . . . . ?
C45 C46 C47 C42 -1.04(19) . . . . ?
C47 C42 C43 C38 -177.97(11) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder'
_olex2_submission_original_sample_id SNB_250723_Sc_imi_naph
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.801
_oxdiff_exptl_absorpt_empirical_full_min 0.717
_vrf_PLAT230_sn_imi_naph         
;
PROBLEM: Hirshfeld Test Diff for    C5       --C38      .       10.1 s.u.  
RESPONSE: Please see _refine_special_details
;
####################################################################### 
# 
# 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_sn_imi_anth
_database_code_depnum_ccdc_archive 'CCDC 2480792'
loop_
_audit_author_name
_audit_author_address
'NATTAMAI. S.P. BHUVANESH'
; TexasAandMUniversity
United States of America
;
_audit_update_record             
;
2025-08-15 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_audit_creation_date             2025-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
snagarajan@acad.cutn.ac.in
nbhuv@mail.chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H34 N2'
_chemical_formula_sum            'C55 H34 N2'
_chemical_formula_weight         722.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         C55H44N2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.56900(10)
_cell_length_b                   9.18850(10)
_cell_length_c                   18.70500(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.6180(10)
_cell_angle_gamma                90
_cell_volume                     3699.69(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    53981
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      79.8570
_cell_measurement_theta_min      3.0550
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.696
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 0 0.2319
0 0 -1 0.2442
0 1 2 0.2458
0 1 1 0.2675
-1 0 0 0.1146
1 0 0 0.0658
0 0 1 0.1890

_exptl_crystal_size_max          0.681
_exptl_crystal_size_mid          0.434
_exptl_crystal_size_min          0.18
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9977 -1.9970 0.0056 0.0123 0.3355 -0.0668
-0.0015 0.0003 -1.0022 -0.0033 0.0150 0.0813
0.0026 0.9971 1.9990 0.0355 -0.1916 -0.1310
0.0009 0.9996 1.0044 0.0323 -0.1771 -0.0503
-1.0032 0.0001 0.0006 -0.0707 -0.0119 0.0041
1.0032 -0.0001 -0.0006 0.0707 0.0119 -0.0041
-0.0017 0.0001 0.9985 0.0030 -0.0150 -0.0810

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75340
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.174
_diffrn_reflns_theta_min         4.107
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(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    -83.00  -4.00   0.50    0.05    --  -47.48 113.00 145.00  158
  2  ω     26.00  86.00   0.50    0.05    --   47.48-113.00  54.00  120
  3  ω    -83.00 -23.00   0.50    0.13    --  -91.75 113.00 145.00  120
  4  ω   -160.00 -81.00   0.50    0.13    --  -91.75-113.00  54.00  158
  5  ω    102.00 178.00   0.50    0.13    --  113.25 113.00 145.00  152
  6  ω     45.00 109.00   0.50    0.13    --  113.25-113.00  54.00  128
  7  ω    -12.00  28.00   0.50    0.05    --  -47.48  19.00 -60.00   80
  8  ω    -12.00  28.00   0.50    0.05    --  -47.48  19.00  60.00   80
  9  ω    -12.00  28.00   0.50    0.05    --  -47.48  19.00  30.00   80
 10  ω    -12.00  28.00   0.50    0.05    --  -47.48  19.00 -90.00   80
 11  ω    -12.00  28.00   0.50    0.05    --  -47.48  19.00-120.00   80
 12  ω    -12.00  28.00   0.50    0.05    --  -47.48  19.00 -30.00   80
 13  ω    -27.00  12.00   0.50    0.05    --   47.48 -19.00 -90.00   78
 14  ω    -49.00 -20.00   0.50    0.13    --  -91.75  45.00  60.00   58
 15  ω    -49.00 -20.00   0.50    0.13    --  -91.75  45.00 -30.00   58
 16  ω    114.00 176.00   0.50    0.13    --  113.25  15.00 150.00  124
 17  ω     81.00 106.00   0.50    0.13    --  113.25 -95.00  60.00   50
 18  ω     42.00  71.00   0.50    0.13    --  113.25 -95.00  90.00   58
 19  ω    104.00 130.00   0.50    0.13    --  113.25  15.00 -90.00   52
 20  ω     43.00  75.00   0.50    0.13    --  113.25 -61.00 150.00   64
 21  ω     43.00  76.00   0.50    0.13    --  113.25 -95.00  60.00   66
 22  ω     44.00  74.00   0.50    0.13    --  113.25 -61.00-180.00   60
 23  ω    117.00 177.00   0.50    0.13    --  113.25  61.00-180.00  120
 24  ω     49.00  74.00   0.50    0.13    --  113.25 -61.00  60.00   50
 25  ω    149.00 178.00   0.50    0.13    --  113.25  77.00  30.00   58
 26  ω     47.00  73.00   0.50    0.13    --  113.25 -61.00 -60.00   52
 27  ω    101.00 176.00   0.50    0.13    --  113.25  15.00  90.00  150
 28  ω     42.00  75.00   0.50    0.13    --  113.25 -61.00  30.00   66
 29  ω    110.00 144.00   0.50    0.13    --  113.25  77.00  30.00   68
 30  ω     81.00 106.00   0.50    0.13    --  113.25 -95.00  90.00   50
 31  ω     45.00  71.00   0.50    0.13    --  113.25-125.00-180.00   52
 32  ω     77.00 111.00   0.50    0.13    --  113.25-125.00-180.00   68
 33  ω     47.00  96.00   0.50    0.13    --  113.25 -95.00 150.00   98
 34  ω     43.00  78.00   0.50    0.13    --  113.25 -95.00 -60.00   70
 35  ω    138.00 166.00   0.50    0.13    --  113.25  15.00 -90.00   56
 36  ω     58.00  86.00   0.50    0.13    --  113.25-125.00-150.00   56
 37  ω     42.00  80.00   0.50    0.13    --  113.25 -95.00 120.00   76
 38  ω     42.00  67.00   0.50    0.13    --  113.25 -61.00-150.00   50
 39  ω     43.00  74.00   0.50    0.13    --  113.25 -61.00  90.00   62
 40  ω     87.00 113.00   0.50    0.05    --   47.48  38.00-180.00   52
 41  ω    -12.00  23.00   0.50    0.05    --  -47.48  19.00-150.00   70
 42  ω    -21.00   5.00   0.50    0.05    --   47.48 -38.00  30.00   52
 43  ω     10.00  38.00   0.50    0.05    --   47.48 -38.00  30.00   56
 44  ω    -27.00   0.00   0.50    0.05    --   47.48 -19.00  30.00   54
 45  ω     30.00  56.00   0.50    0.05    --   47.48 -99.00  30.00   52
 46  ω    -48.00 -20.00   0.50    0.13    --  -91.75  45.00-180.00   56
 47  ω   -149.00-108.00   0.50    0.13    --  -91.75 -61.00 -30.00   82
 48  ω     46.00  71.00   0.50    0.13    --  113.25 -61.00 -30.00   50
 49  ω    101.00 178.00   0.50    0.13    --  113.25  45.00 -60.00  154
 50  ω     46.00  74.00   0.50    0.13    --  113.25 -95.00 -90.00   56
 51  ω    136.00 162.00   0.50    0.13    --  113.25  61.00-150.00   52
 52  ω     48.00  74.00   0.50    0.13    --  113.25 -61.00-120.00   52
 53  ω     56.00 100.00   0.50    0.13    --  113.25 -95.00-120.00   88
 54  ω    131.00 157.00   0.50    0.13    --  113.25  15.00-180.00   52
 55  ω    110.00 135.00   0.50    0.13    --  113.25  61.00-150.00   50
 56  ω    143.00 169.00   0.50    0.13    --  113.25  77.00-120.00   52
 57  ω     63.00 106.00   0.50    0.13    --  113.25 -95.00 -30.00   86
 58  ω    123.00 168.00   0.50    0.13    --  113.25  77.00 -60.00   90
 59  ω    136.00 168.00   0.50    0.13    --  113.25  30.00  30.00   64
 60  ω     56.00  82.00   0.50    0.13    --  113.25 -95.00   0.00   52
 61  ω     44.00  70.00   0.50    0.13    --  113.25 -95.00-180.00   52
 62  ω     81.00 106.00   0.50    0.13    --  113.25 -95.00-180.00   50
 63  ω    108.00 141.00   0.50    0.13    --  113.25 125.00-180.00   66
 64  ω    144.00 170.00   0.50    0.13    --  113.25 125.00-180.00   52
 65  ω     78.00 106.00   0.50    0.13    --  113.25 -95.00-150.00   56
 66  ω     80.00 105.00   0.50    0.13    --  113.25 -95.00 150.00   50
 67  ω    104.00 132.00   0.50    0.13    --  113.25  30.00  30.00   56
 68  ω    101.00 127.00   0.50    0.13    --  113.25  15.00-180.00   52
 69  ω     78.00 104.00   0.50    0.13    --  113.25 -95.00 -60.00   52
 70  ω    101.00 132.00   0.50    0.13    --  113.25  45.00 -90.00   62
 71  ω    125.00 151.00   0.50    0.13    --  113.25  77.00  60.00   52
 72  ω     42.00  68.00   0.50    0.13    --  113.25 -95.00-150.00   52
 73  ω    115.00 143.00   0.50    0.13    --  113.25 125.00-150.00   56
 74  ω     80.00 106.00   0.50    0.13    --  113.25 -95.00 120.00   52
 75  ω     78.00 106.00   0.50    0.13    --  113.25 -95.00 -90.00   56
 76  ω   -119.00 -35.00   0.50    0.05    --  -47.48 -45.00-130.99  168
 77  ω   -120.00 -35.00   0.50    0.05    --  -47.48 -46.00 120.37  170
 78  ω   -119.00 -35.00   0.50    0.05    --  -47.48 -45.00  40.35  168
 79  ω   -120.00 -35.00   0.50    0.05    --  -47.48 -46.00 -45.57  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0704666000
_diffrn_orient_matrix_UB_12      0.0290654000
_diffrn_orient_matrix_UB_13      0.0031536000
_diffrn_orient_matrix_UB_21      0.0118407000
_diffrn_orient_matrix_UB_22      -0.1621065000
_diffrn_orient_matrix_UB_23      -0.0150295000
_diffrn_orient_matrix_UB_31      -0.0040823000
_diffrn_orient_matrix_UB_32      0.0312028000
_diffrn_orient_matrix_UB_33      -0.0811025000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           '1 mA'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           '50 kV'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7624
_reflns_number_total             8026
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.142a 64-bit (release 17-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.00164(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         8026
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+1.2713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0942
_refine_special_details          
;
Crystal used was large. Our efforts to cut the 
crystal deteriorated the diffraction quality. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C45(H45), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
  C53(H53), C54(H54), C55(H55)
;
_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
N1 N 0.30638(4) 0.32413(9) 0.59140(4) 0.01926(17) Uani 1 1 d . . . . .
N2 N 0.36795(4) 0.50221(9) 0.63733(4) 0.01798(17) Uani 1 1 d . . . . .
C1 C 0.25540(4) 0.49713(10) 0.66922(5) 0.01934(19) Uani 1 1 d . . . . .
C2 C 0.26141(4) 0.58742(11) 0.72958(5) 0.0208(2) Uani 1 1 d . . . . .
H2 H 0.301626 0.613973 0.748838 0.025 Uiso 1 1 calc R U . . .
C3 C 0.20911(5) 0.63882(11) 0.76175(5) 0.0219(2) Uani 1 1 d . . . . .
C4 C 0.15031(5) 0.59858(12) 0.73352(5) 0.0237(2) Uani 1 1 d . . . . .
H4 H 0.114543 0.636375 0.754181 0.028 Uiso 1 1 calc R U . . .
C5 C 0.14310(5) 0.50366(11) 0.67540(5) 0.0223(2) Uani 1 1 d . . . . .
C6 C 0.19579(4) 0.45385(11) 0.64334(5) 0.02057(19) Uani 1 1 d . . . . .
H6 H 0.191229 0.389814 0.603476 0.025 Uiso 1 1 calc R U . . .
C7 C 0.30902(4) 0.44130(11) 0.63236(5) 0.01863(19) Uani 1 1 d . . . . .
C8 C 0.36558(4) 0.30785(10) 0.56878(5) 0.01816(19) Uani 1 1 d . . . . .
C9 C 0.40488(4) 0.41476(10) 0.59673(5) 0.01737(18) Uani 1 1 d . . . . .
C10 C 0.47014(4) 0.42031(10) 0.58404(5) 0.01794(19) Uani 1 1 d . . . . .
C11 C 0.49179(4) 0.30902(10) 0.53887(5) 0.01934(19) Uani 1 1 d . . . . .
C12 C 0.44857(5) 0.20702(10) 0.50193(5) 0.01972(19) Uani 1 1 d . . . . .
C13 C 0.38565(4) 0.20308(10) 0.51833(5) 0.01890(19) Uani 1 1 d . . . . .
C14 C 0.34382(5) 0.10562(11) 0.48266(5) 0.0225(2) Uani 1 1 d . . . . .
H14 H 0.301987 0.101041 0.495633 0.027 Uiso 1 1 calc R U . . .
C15 C 0.36320(5) 0.01720(11) 0.42921(6) 0.0260(2) Uani 1 1 d . . . . .
H15 H 0.334804 -0.047569 0.404806 0.031 Uiso 1 1 calc R U . . .
C16 C 0.42516(5) 0.02323(12) 0.41097(6) 0.0268(2) Uani 1 1 d . . . . .
H16 H 0.438466 -0.036619 0.373457 0.032 Uiso 1 1 calc R U . . .
C17 C 0.46696(5) 0.11481(11) 0.44673(5) 0.0237(2) Uani 1 1 d . . . . .
H17 H 0.508921 0.116018 0.434074 0.028 Uiso 1 1 calc R U . . .
C18 C 0.55602(5) 0.30223(11) 0.52950(5) 0.0227(2) Uani 1 1 d . . . . .
H18 H 0.571405 0.226887 0.500683 0.027 Uiso 1 1 calc R U . . .
C19 C 0.59721(5) 0.40138(12) 0.56080(5) 0.0245(2) Uani 1 1 d . . . . .
H19 H 0.640421 0.392338 0.554598 0.029 Uiso 1 1 calc R U . . .
C20 C 0.57529(5) 0.51500(11) 0.60161(5) 0.0229(2) Uani 1 1 d . . . . .
H20 H 0.603352 0.585830 0.621717 0.027 Uiso 1 1 calc R U . . .
C21 C 0.51284(4) 0.52455(11) 0.61278(5) 0.02045(19) Uani 1 1 d . . . . .
H21 H 0.498273 0.602812 0.640363 0.025 Uiso 1 1 calc R U . . .
C22 C 0.38418(4) 0.64389(10) 0.66484(5) 0.01853(19) Uani 1 1 d . . . . .
C23 C 0.42114(5) 0.65545(11) 0.72803(5) 0.0233(2) Uani 1 1 d . . . . .
H23 H 0.435149 0.570435 0.753043 0.028 Uiso 1 1 calc R U . . .
C24 C 0.43744(5) 0.79198(12) 0.75433(6) 0.0283(2) Uani 1 1 d . . . . .
H24 H 0.462936 0.800920 0.797399 0.034 Uiso 1 1 calc R U . . .
C25 C 0.41650(5) 0.91585(12) 0.71773(6) 0.0298(2) Uani 1 1 d . . . . .
H25 H 0.427781 1.009433 0.735805 0.036 Uiso 1 1 calc R U . . .
C26 C 0.37915(5) 0.90338(11) 0.65483(6) 0.0266(2) Uani 1 1 d . . . . .
H26 H 0.364624 0.988355 0.630164 0.032 Uiso 1 1 calc R U . . .
C27 C 0.36298(5) 0.76653(11) 0.62791(5) 0.0216(2) Uani 1 1 d . . . . .
H27 H 0.337683 0.757321 0.584696 0.026 Uiso 1 1 calc R U . . .
C28 C 0.21614(4) 0.73294(12) 0.82712(5) 0.0232(2) Uani 1 1 d . . . . .
C29 C 0.23189(5) 0.88106(12) 0.82089(6) 0.0254(2) Uani 1 1 d . . . . .
C30 C 0.23816(5) 0.96998(13) 0.88435(6) 0.0287(2) Uani 1 1 d . . . . .
C31 C 0.22908(5) 0.90774(13) 0.95084(6) 0.0304(2) Uani 1 1 d . . . . .
H31 H 0.233398 0.966829 0.992532 0.037 Uiso 1 1 calc R U . . .
C32 C 0.21388(5) 0.76145(13) 0.95785(6) 0.0280(2) Uani 1 1 d . . . . .
C33 C 0.20672(4) 0.67160(12) 0.89467(6) 0.0244(2) Uani 1 1 d . . . . .
C34 C 0.19128(5) 0.52172(13) 0.90386(6) 0.0264(2) Uani 1 1 d . . . . .
H34 H 0.186693 0.460102 0.863091 0.032 Uiso 1 1 calc R U . . .
C35 C 0.18301(5) 0.46559(14) 0.97007(6) 0.0313(2) Uani 1 1 d . . . . .
H35 H 0.172583 0.365741 0.974747 0.038 Uiso 1 1 calc R U . . .
C36 C 0.18983(5) 0.55487(16) 1.03225(6) 0.0358(3) Uani 1 1 d . . . . .
H36 H 0.183744 0.514662 1.078066 0.043 Uiso 1 1 calc R U . . .
C37 C 0.20499(5) 0.69705(15) 1.02610(6) 0.0341(3) Uani 1 1 d . . . . .
H37 H 0.209838 0.755378 1.068016 0.041 Uiso 1 1 calc R U . . .
C38 C 0.24181(5) 0.94848(13) 0.75368(6) 0.0295(2) Uani 1 1 d . . . . .
H38 H 0.237589 0.892135 0.711069 0.035 Uiso 1 1 calc R U . . .
C39 C 0.25723(5) 1.09220(13) 0.74950(7) 0.0355(3) Uani 1 1 d . . . . .
H39 H 0.263623 1.134509 0.704215 0.043 Uiso 1 1 calc R U . . .
C40 C 0.26377(6) 1.17884(13) 0.81234(8) 0.0391(3) Uani 1 1 d . . . . .
H40 H 0.274737 1.278615 0.808924 0.047 Uiso 1 1 calc R U . . .
C41 C 0.25441(5) 1.11970(13) 0.87735(7) 0.0363(3) Uani 1 1 d . . . . .
H41 H 0.258763 1.179084 0.918940 0.044 Uiso 1 1 calc R U . . .
C42 C 0.07924(5) 0.45643(12) 0.64946(5) 0.0238(2) Uani 1 1 d . . . . .
C43 C 0.03947(5) 0.55515(13) 0.61167(5) 0.0259(2) Uani 1 1 d . . . . .
C44 C -0.02282(5) 0.51133(14) 0.58950(6) 0.0299(2) Uani 1 1 d . . . . .
C45 C -0.04229(5) 0.37093(14) 0.60450(6) 0.0323(3) Uani 1 1 d . . . . .
H45 H -0.083442 0.342239 0.589746 0.039 Uiso 1 1 calc R U . . .
C46 C -0.00297(5) 0.27127(13) 0.64064(6) 0.0291(2) Uani 1 1 d . . . . .
C47 C 0.05894(5) 0.31517(12) 0.66500(5) 0.0253(2) Uani 1 1 d . . . . .
C48 C 0.09654(5) 0.21248(13) 0.70553(6) 0.0303(2) Uani 1 1 d . . . . .
H48 H 0.137170 0.239812 0.723090 0.036 Uiso 1 1 calc R U . . .
C49 C 0.07541(6) 0.07628(14) 0.71954(7) 0.0366(3) Uani 1 1 d . . . . .
H49 H 0.101059 0.010828 0.747378 0.044 Uiso 1 1 calc R U . . .
C50 C 0.01528(6) 0.03145(14) 0.69281(7) 0.0379(3) Uani 1 1 d . . . . .
H50 H 0.001260 -0.064418 0.701857 0.046 Uiso 1 1 calc R U . . .
C51 C -0.02212(5) 0.12553(14) 0.65436(6) 0.0346(3) Uani 1 1 d . . . . .
H51 H -0.061952 0.093777 0.636146 0.042 Uiso 1 1 calc R U . . .
C52 C -0.06219(5) 0.61288(16) 0.55034(7) 0.0378(3) Uani 1 1 d . . . . .
H52 H -0.103704 0.585885 0.536321 0.045 Uiso 1 1 calc R U . . .
C53 C -0.04150(6) 0.74662(16) 0.53286(7) 0.0396(3) Uani 1 1 d . . . . .
H53 H -0.068278 0.811653 0.506233 0.048 Uiso 1 1 calc R U . . .
C54 C 0.02008(6) 0.78990(14) 0.55422(6) 0.0352(3) Uani 1 1 d . . . . .
H54 H 0.034368 0.883687 0.541596 0.042 Uiso 1 1 calc R U . . .
C55 C 0.05884(5) 0.69785(13) 0.59271(6) 0.0293(2) Uani 1 1 d . . . . .
H55 H 0.099653 0.729321 0.607253 0.035 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
N1 C7 1.3206(13) . ?
N1 C8 1.3784(12) . ?
N2 C7 1.3866(12) . ?
N2 C9 1.3903(12) . ?
N2 C22 1.4350(12) . ?
C1 C2 1.4004(13) . ?
C1 C6 1.4026(13) . ?
C1 C7 1.4754(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.3940(14) . ?
C3 C4 1.3927(14) . ?
C3 C28 1.4976(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.3949(14) . ?
C5 C6 1.3953(14) . ?
C5 C42 1.4954(13) . ?
C6 H6 0.9500 . ?
C8 C9 1.3787(13) . ?
C8 C13 1.4340(13) . ?
C9 C10 1.4431(13) . ?
C10 C11 1.4238(13) . ?
C10 C21 1.4115(13) . ?
C11 C12 1.4641(14) . ?
C11 C18 1.4089(13) . ?
C12 C13 1.4105(13) . ?
C12 C17 1.4116(14) . ?
C13 C14 1.4091(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.3736(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.4012(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.3755(15) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.3771(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.3935(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.3789(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.3874(13) . ?
C22 C27 1.3843(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.3847(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.3889(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.3880(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.3908(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.4093(15) . ?
C28 C33 1.4098(15) . ?
C29 C30 1.4402(15) . ?
C29 C38 1.4297(16) . ?
C30 C31 1.3939(18) . ?
C30 C41 1.4276(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.3918(17) . ?
C32 C33 1.4419(14) . ?
C32 C37 1.4309(17) . ?
C33 C34 1.4298(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.3635(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.4233(17) . ?
C36 H36 0.9500 . ?
C36 C37 1.353(2) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.3652(17) . ?
C39 H39 0.9500 . ?
C39 C40 1.4192(18) . ?
C40 H40 0.9500 . ?
C40 C41 1.359(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.4077(15) . ?
C42 C47 1.4061(16) . ?
C43 C44 1.4382(14) . ?
C43 C55 1.4277(17) . ?
C44 C45 1.3908(18) . ?
C44 C52 1.4317(17) . ?
C45 H45 0.9500 . ?
C45 C46 1.3938(17) . ?
C46 C47 1.4410(14) . ?
C46 C51 1.4294(17) . ?
C47 C48 1.4302(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.3630(17) . ?
C49 H49 0.9500 . ?
C49 C50 1.4212(18) . ?
C50 H50 0.9500 . ?
C50 C51 1.357(2) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.355(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.4194(18) . ?
C54 H54 0.9500 . ?
C54 C55 1.3626(17) . ?
C55 H55 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
C7 N1 C8 105.05(8) . . ?
C7 N2 C9 106.52(8) . . ?
C7 N2 C22 126.30(8) . . ?
C9 N2 C22 125.80(8) . . ?
C2 C1 C6 118.84(9) . . ?
C2 C1 C7 123.19(9) . . ?
C6 C1 C7 117.95(9) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.83(9) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C28 120.34(9) . . ?
C4 C3 C2 119.26(9) . . ?
C4 C3 C28 120.38(9) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.04(9) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.10(9) . . ?
C4 C5 C42 119.31(9) . . ?
C6 C5 C42 121.59(9) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.83(9) . . ?
C5 C6 H6 119.6 . . ?
N1 C7 N2 111.95(8) . . ?
N1 C7 C1 123.25(8) . . ?
N2 C7 C1 124.79(9) . . ?
N1 C8 C9 111.44(8) . . ?
N1 C8 C13 126.79(9) . . ?
C9 C8 C13 121.60(9) . . ?
N2 C9 C10 131.90(9) . . ?
C8 C9 N2 105.03(8) . . ?
C8 C9 C10 123.05(9) . . ?
C11 C10 C9 115.60(8) . . ?
C21 C10 C9 125.53(9) . . ?
C21 C10 C11 118.87(9) . . ?
C10 C11 C12 121.13(9) . . ?
C18 C11 C10 117.87(9) . . ?
C18 C11 C12 120.98(9) . . ?
C13 C12 C11 120.42(9) . . ?
C13 C12 C17 117.53(9) . . ?
C17 C12 C11 121.97(9) . . ?
C12 C13 C8 117.42(9) . . ?
C14 C13 C8 121.83(9) . . ?
C14 C13 C12 120.63(9) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.35(10) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.51(10) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.77(10) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.14(10) . . ?
C16 C17 H17 119.4 . . ?
C11 C18 H18 119.0 . . ?
C19 C18 C11 122.07(10) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.76(9) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.94(9) . . ?
C21 C20 H20 120.0 . . ?
C10 C21 H21 119.4 . . ?
C20 C21 C10 121.29(9) . . ?
C20 C21 H21 119.4 . . ?
C23 C22 N2 119.27(9) . . ?
C27 C22 N2 119.61(8) . . ?
C27 C22 C23 121.12(9) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.42(10) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.01(10) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.22(10) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.03(10) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 119.20(9) . . ?
C22 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C29 C28 C3 120.18(10) . . ?
C29 C28 C33 120.61(9) . . ?
C33 C28 C3 119.21(10) . . ?
C28 C29 C30 119.36(10) . . ?
C28 C29 C38 122.78(10) . . ?
C38 C29 C30 117.86(10) . . ?
C31 C30 C29 119.43(11) . . ?
C31 C30 C41 121.75(11) . . ?
C41 C30 C29 118.82(11) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.84(10) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C33 119.30(11) . . ?
C31 C32 C37 121.95(10) . . ?
C37 C32 C33 118.75(11) . . ?
C28 C33 C32 119.45(10) . . ?
C28 C33 C34 122.73(9) . . ?
C34 C33 C32 117.81(10) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.22(10) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.76(12) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.00(11) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 119.3 . . ?
C36 C37 C32 121.44(11) . . ?
C36 C37 H37 119.3 . . ?
C29 C38 H38 119.3 . . ?
C39 C38 C29 121.33(11) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.46(12) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.29(12) . . ?
C41 C40 H40 119.9 . . ?
C30 C41 H41 119.4 . . ?
C40 C41 C30 121.24(11) . . ?
C40 C41 H41 119.4 . . ?
C43 C42 C5 119.70(10) . . ?
C47 C42 C5 119.56(9) . . ?
C47 C42 C43 120.71(9) . . ?
C42 C43 C44 119.53(11) . . ?
C42 C43 C55 122.54(10) . . ?
C55 C43 C44 117.91(10) . . ?
C45 C44 C43 119.34(11) . . ?
C45 C44 C52 122.06(11) . . ?
C52 C44 C43 118.57(11) . . ?
C44 C45 H45 119.2 . . ?
C44 C45 C46 121.67(10) . . ?
C46 C45 H45 119.2 . . ?
C45 C46 C47 119.52(11) . . ?
C45 C46 C51 121.92(10) . . ?
C51 C46 C47 118.55(11) . . ?
C42 C47 C46 119.18(10) . . ?
C42 C47 C48 123.03(9) . . ?
C48 C47 C46 117.78(10) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.49(11) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.49(12) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.03(12) . . ?
C51 C50 H50 120.0 . . ?
C46 C51 H51 119.2 . . ?
C50 C51 C46 121.54(11) . . ?
C50 C51 H51 119.2 . . ?
C44 C52 H52 119.3 . . ?
C53 C52 C44 121.40(11) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.20(12) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.45(12) . . ?
C55 C54 H54 119.8 . . ?
C43 C55 H55 119.3 . . ?
C54 C55 C43 121.47(11) . . ?
C54 C55 H55 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C8 C9 N2 -1.07(10) . . . . ?
N1 C8 C9 C10 177.47(8) . . . . ?
N1 C8 C13 C12 179.04(9) . . . . ?
N1 C8 C13 C14 3.08(15) . . . . ?
N2 C9 C10 C11 179.50(9) . . . . ?
N2 C9 C10 C21 -0.04(16) . . . . ?
N2 C22 C23 C24 179.32(9) . . . . ?
N2 C22 C27 C26 -179.74(9) . . . . ?
C1 C2 C3 C4 0.46(15) . . . . ?
C1 C2 C3 C28 178.81(9) . . . . ?
C2 C1 C6 C5 2.24(15) . . . . ?
C2 C1 C7 N1 158.01(10) . . . . ?
C2 C1 C7 N2 -20.61(15) . . . . ?
C2 C3 C4 C5 2.39(16) . . . . ?
C2 C3 C28 C29 76.96(13) . . . . ?
C2 C3 C28 C33 -103.13(11) . . . . ?
C3 C4 C5 C6 -2.87(16) . . . . ?
C3 C4 C5 C42 176.45(10) . . . . ?
C3 C28 C29 C30 179.72(9) . . . . ?
C3 C28 C29 C38 0.02(15) . . . . ?
C3 C28 C33 C32 179.54(9) . . . . ?
C3 C28 C33 C34 0.72(14) . . . . ?
C4 C3 C28 C29 -104.71(12) . . . . ?
C4 C3 C28 C33 75.20(13) . . . . ?
C4 C5 C6 C1 0.52(15) . . . . ?
C4 C5 C42 C43 73.14(13) . . . . ?
C4 C5 C42 C47 -104.93(12) . . . . ?
C5 C42 C43 C44 -177.34(9) . . . . ?
C5 C42 C43 C55 4.07(15) . . . . ?
C5 C42 C47 C46 179.15(9) . . . . ?
C5 C42 C47 C48 0.52(15) . . . . ?
C6 C1 C2 C3 -2.74(15) . . . . ?
C6 C1 C7 N1 -20.19(14) . . . . ?
C6 C1 C7 N2 161.19(9) . . . . ?
C6 C5 C42 C43 -107.55(12) . . . . ?
C6 C5 C42 C47 74.38(13) . . . . ?
C7 N1 C8 C9 0.70(11) . . . . ?
C7 N1 C8 C13 -174.53(9) . . . . ?
C7 N2 C9 C8 1.00(10) . . . . ?
C7 N2 C9 C10 -177.36(9) . . . . ?
C7 N2 C22 C23 112.90(11) . . . . ?
C7 N2 C22 C27 -67.33(13) . . . . ?
C7 C1 C2 C3 179.08(9) . . . . ?
C7 C1 C6 C5 -179.48(9) . . . . ?
C8 N1 C7 N2 -0.02(10) . . . . ?
C8 N1 C7 C1 -178.81(9) . . . . ?
C8 C9 C10 C11 1.39(13) . . . . ?
C8 C9 C10 C21 -178.15(9) . . . . ?
C8 C13 C14 C15 173.11(9) . . . . ?
C9 N2 C7 N1 -0.63(11) . . . . ?
C9 N2 C7 C1 178.13(9) . . . . ?
C9 N2 C22 C23 -82.31(12) . . . . ?
C9 N2 C22 C27 97.45(11) . . . . ?
C9 C8 C13 C12 4.26(13) . . . . ?
C9 C8 C13 C14 -171.70(9) . . . . ?
C9 C10 C11 C12 6.59(13) . . . . ?
C9 C10 C11 C18 -174.86(8) . . . . ?
C9 C10 C21 C20 175.40(9) . . . . ?
C10 C11 C12 C13 -9.30(14) . . . . ?
C10 C11 C12 C17 167.56(9) . . . . ?
C10 C11 C18 C19 -1.85(14) . . . . ?
C11 C10 C21 C20 -4.12(14) . . . . ?
C11 C12 C13 C8 3.66(13) . . . . ?
C11 C12 C13 C14 179.68(9) . . . . ?
C11 C12 C17 C16 -177.75(9) . . . . ?
C11 C18 C19 C20 -1.78(15) . . . . ?
C12 C11 C18 C19 176.70(9) . . . . ?
C12 C13 C14 C15 -2.73(14) . . . . ?
C13 C8 C9 N2 174.44(8) . . . . ?
C13 C8 C9 C10 -7.02(14) . . . . ?
C13 C12 C17 C16 -0.81(14) . . . . ?
C13 C14 C15 C16 0.80(15) . . . . ?
C14 C15 C16 C17 1.09(16) . . . . ?
C15 C16 C17 C12 -1.07(16) . . . . ?
C17 C12 C13 C8 -173.33(9) . . . . ?
C17 C12 C13 C14 2.69(14) . . . . ?
C18 C11 C12 C13 172.20(9) . . . . ?
C18 C11 C12 C17 -10.95(14) . . . . ?
C18 C19 C20 C21 2.50(15) . . . . ?
C19 C20 C21 C10 0.49(14) . . . . ?
C21 C10 C11 C12 -173.84(8) . . . . ?
C21 C10 C11 C18 4.71(13) . . . . ?
C22 N2 C7 N1 166.54(8) . . . . ?
C22 N2 C7 C1 -14.70(15) . . . . ?
C22 N2 C9 C8 -166.26(8) . . . . ?
C22 N2 C9 C10 15.38(16) . . . . ?
C22 C23 C24 C25 0.38(16) . . . . ?
C23 C22 C27 C26 0.02(14) . . . . ?
C23 C24 C25 C26 0.10(17) . . . . ?
C24 C25 C26 C27 -0.54(17) . . . . ?
C25 C26 C27 C22 0.47(15) . . . . ?
C27 C22 C23 C24 -0.44(15) . . . . ?
C28 C3 C4 C5 -175.96(10) . . . . ?
C28 C29 C30 C31 0.56(15) . . . . ?
C28 C29 C30 C41 179.72(9) . . . . ?
C28 C29 C38 C39 -179.79(10) . . . . ?
C28 C33 C34 C35 179.42(10) . . . . ?
C29 C28 C33 C32 -0.55(14) . . . . ?
C29 C28 C33 C34 -179.38(9) . . . . ?
C29 C30 C31 C32 -0.18(15) . . . . ?
C29 C30 C41 C40 0.18(16) . . . . ?
C29 C38 C39 C40 -0.06(17) . . . . ?
C30 C29 C38 C39 0.52(15) . . . . ?
C30 C31 C32 C33 -0.56(15) . . . . ?
C30 C31 C32 C37 179.52(10) . . . . ?
C31 C30 C41 C40 179.32(11) . . . . ?
C31 C32 C33 C28 0.92(14) . . . . ?
C31 C32 C33 C34 179.81(9) . . . . ?
C31 C32 C37 C36 179.59(10) . . . . ?
C32 C33 C34 C35 0.58(14) . . . . ?
C33 C28 C29 C30 -0.19(14) . . . . ?
C33 C28 C29 C38 -179.88(9) . . . . ?
C33 C32 C37 C36 -0.33(16) . . . . ?
C33 C34 C35 C36 -0.29(16) . . . . ?
C34 C35 C36 C37 -0.33(17) . . . . ?
C35 C36 C37 C32 0.64(17) . . . . ?
C37 C32 C33 C28 -179.15(9) . . . . ?
C37 C32 C33 C34 -0.27(14) . . . . ?
C38 C29 C30 C31 -179.73(9) . . . . ?
C38 C29 C30 C41 -0.57(14) . . . . ?
C38 C39 C40 C41 -0.35(18) . . . . ?
C39 C40 C41 C30 0.29(18) . . . . ?
C41 C30 C31 C32 -179.32(10) . . . . ?
C42 C5 C6 C1 -178.79(9) . . . . ?
C42 C43 C44 C45 -1.32(15) . . . . ?
C42 C43 C44 C52 -179.21(10) . . . . ?
C42 C43 C55 C54 177.97(10) . . . . ?
C42 C47 C48 C49 -179.91(11) . . . . ?
C43 C42 C47 C46 1.10(14) . . . . ?
C43 C42 C47 C48 -177.54(10) . . . . ?
C43 C44 C45 C46 0.07(16) . . . . ?
C43 C44 C52 C53 1.35(17) . . . . ?
C44 C43 C55 C54 -0.64(16) . . . . ?
C44 C45 C46 C47 1.75(16) . . . . ?
C44 C45 C46 C51 -178.13(10) . . . . ?
C44 C52 C53 C54 -0.94(19) . . . . ?
C45 C44 C52 C53 -176.48(11) . . . . ?
C45 C46 C47 C42 -2.33(15) . . . . ?
C45 C46 C47 C48 176.38(10) . . . . ?
C45 C46 C51 C50 -176.53(11) . . . . ?
C46 C47 C48 C49 1.44(16) . . . . ?
C47 C42 C43 C44 0.71(15) . . . . ?
C47 C42 C43 C55 -177.88(9) . . . . ?
C47 C46 C51 C50 3.59(16) . . . . ?
C47 C48 C49 C50 1.20(18) . . . . ?
C48 C49 C50 C51 -1.47(18) . . . . ?
C49 C50 C51 C46 -0.98(18) . . . . ?
C51 C46 C47 C42 177.56(9) . . . . ?
C51 C46 C47 C48 -3.74(14) . . . . ?
C52 C44 C45 C46 177.89(10) . . . . ?
C52 C53 C54 C55 -0.30(19) . . . . ?
C53 C54 C55 C43 1.09(17) . . . . ?
C55 C43 C44 C45 177.33(10) . . . . ?
C55 C43 C44 C52 -0.56(15) . . . . ?

_olex2_submission_original_sample_id SNB_250723_Sc_imi_anth
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.433
_oxdiff_exptl_absorpt_empirical_full_min 0.662
