# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_190418_zkg_76_trimer_sss
_audit_block_doi                 10.5517/ccdc.csd.cc24v719
_database_code_depnum_ccdc_archive 'CCDC 1991410'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12005994 2020
loop_
_audit_author_name
_audit_author_address
'Toru Amaya'
;Osaka University
Japan
;
_audit_update_record             
;
2020-08-12 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;
_audit_creation_date             2020-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H13'
_chemical_formula_sum            'C25 H13'
_chemical_formula_weight         313.35
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   25.07149(13)
_cell_length_b                   25.07149(13)
_cell_length_c                   11.09028(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6037.17(7)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    53944
_cell_measurement_temperature    123
_cell_measurement_theta_max      74.2510
_cell_measurement_theta_min      3.4840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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    0.776
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1467
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            67316
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.272
_diffrn_reflns_theta_min         3.526
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  62.00   0.50    0.84    --   42.80 -29.00  42.00   58
  2  ω     25.00  50.00   0.50    3.35    --   76.50 -29.00  42.00   50
  3  ω     52.00  78.00   0.50    0.84    --   42.80  57.00 -90.00   52
  4  ω     66.00  93.00   0.50    0.84    --   42.80  77.00 -60.00   54
  5  ω     74.00 136.00   0.50    3.35    --   62.00  82.00  14.13  124
  6  ω    114.00 139.00   0.50    3.35    --   70.00  82.00  40.64   50
  7  ω     92.00 149.00   0.50    3.35    --   76.50  77.00 -60.00  114
  8  ω    104.00 129.00   0.50    3.35    --   76.50  29.00-156.00   50
  9  ω     48.00  73.00   0.50    3.35    --   76.50  77.00-150.00   50
 10  ω     42.00  68.00   0.50    3.35    --   70.00  78.00-113.43   52
 11  ω     48.00  80.00   0.50    3.35    --   76.50  77.00 -90.00   64
 12  ω     49.00  86.00   0.50    3.35    --   76.50  77.00 -60.00   74
 13  ω     46.00  81.00   0.50    3.35    --   74.00  78.00  10.73   70
 14  ω     50.00  80.00   0.50    3.35    --   76.50  77.00  60.00   60
 15  ω     80.00 114.00   0.50    0.84    --   42.80  57.00  90.00   68
 16  ω     48.00  96.00   0.50    3.35    --   76.50  77.00 150.00   96
 17  ω     39.00  65.00   0.50    3.35    --   70.00  82.00  40.64   52
 18  ω     48.00  74.00   0.50    3.35    --   76.50  77.00  90.00   52
 19  ω     48.00  74.00   0.50    3.35    --   76.50  77.00 109.29   52
 20  ω     31.00  56.00   0.50    3.35    --   62.00  83.00  81.20   50
 21  ω     21.00  49.00   0.50    0.84    --   42.80  57.00  90.00   56
 22  ω     18.00  43.00   0.50    0.84    --   54.00  92.00 140.95   50
 23  ω     31.00  75.00   0.50    3.35    --   62.00  82.00 156.93   88
 24  ω     40.00  70.00   0.50    3.35    --   70.00  81.00 174.32   60
 25  ω     20.00  45.00   0.50    0.84    --   54.00  89.00  84.50   50
 26  ω      3.00  41.00   0.50    0.84    --   38.00  91.00 121.26   76
 27  ω     20.00  45.00   0.50    0.84    --   54.00  88.00  18.53   50
 28  ω     31.00  61.00   0.50    3.35    --   62.00  82.00  14.13   60
 29  ω     48.00  80.00   0.50    3.35    --   76.50  77.00 -30.00   64
 30  ω     31.00  63.00   0.50    3.35    --   62.00  83.00 -54.27   64
 31  ω     22.00 114.00   0.50    0.84    --   42.80  29.00-156.00  184
 32  ω     21.00  51.00   0.50    0.84    --   42.80  57.00 -90.00   60
 33  ω     20.00  45.00   0.50    0.84    --   54.00  89.00 -98.44   50
 34  ω     14.00  39.00   0.50    0.84    --   42.80  77.00 -60.00   50
 35  ω     16.00  41.00   0.50    0.84    --   50.00  89.00 -72.18   50
 36  ω     20.00  45.00   0.50    0.84    --   54.00  89.00 -38.47   50
 37  ω     21.00  46.00   0.50    0.84    --   54.00  89.00-168.75   50
 38  ω    -21.00  16.00   0.50    0.84    --   42.80 -29.00  42.00   74
 39  ω    -74.00 -21.00   0.50    0.84    --  -42.80 -29.00  42.00  106
 40  ω    -48.00 -20.00   0.50    0.84    --  -42.80 -57.00 -30.00   56
 41  ω    -78.00 -53.00   0.50    3.35    -- -106.00  29.00-156.00   50
 42  ω    -64.00 -38.00   0.50    3.35    -- -106.00  57.00-150.00   52
 43  ω    -77.00 -51.00   0.50    3.35    -- -106.00  91.00 -80.70   52
 44  ω    -76.00 -50.00   0.50    3.35    -- -106.00 125.00 -60.00   52
 45  ω    -87.00 -47.00   0.50    3.35    -- -106.00  77.00 -30.00   80
 46  ω    -18.00  29.00   0.50    0.84    --  -42.80  29.00-156.00   94
 47  ω    -92.00 -66.00   0.50    0.84    --  -42.80 -57.00 -30.00   52
 48  ω    -98.00 -56.00   0.50    3.35    --  -86.00 -83.00  -8.97   84
 49  ω    -92.00 -62.00   0.50    3.35    --  -90.00 -75.00  26.41   60
 50  ω    -82.00 -54.00   0.50    3.35    --  -82.00 -75.00  93.89   56
 51  ω    -80.00 -53.00   0.50    3.35    --  -82.00 -76.00 178.90   54
 52  ω    -84.00 -58.00   0.50    3.35    --  -90.00 -83.00 164.66   52
 53  ω    -89.00 -61.00   0.50    3.35    --  -90.00 -76.00 131.37   56
 54  ω    -97.00 -63.00   0.50    3.35    --  -90.00 -71.00  61.25   68
 55  ω    -97.00 -71.00   0.50    3.35    --  -94.00 -66.00  82.57   52
 56  ω   -101.00 -72.00   0.50    3.35    --  -94.00 -73.00  22.38   58
 57  ω    -95.00 -69.00   0.50    3.35    --  -98.00 -76.00  58.79   52
 58  ω   -100.00 -75.00   0.50    3.35    -- -106.00 -81.00 101.13   50
 59  ω   -102.00 -77.00   0.50    3.35    -- -106.00 -76.00 162.28   50
 60  ω   -111.00 -77.00   0.50    3.35    -- -106.00 -76.00 148.09   68
 61  ω   -109.00 -77.00   0.50    3.35    -- -106.00 -79.00  90.05   64
 62  ω   -106.00 -73.00   0.50    3.35    -- -102.00 -76.00  57.77   66
 63  ω   -117.00 -78.00   0.50    3.35    -- -106.00 -75.00  14.60   78
 64  ω   -108.00 -80.00   0.50    3.35    -- -106.00 -77.00  30.00   56
 65  ω   -109.00 -67.00   0.50    3.35    --  -94.00 -73.00 -42.62   84
 66  ω   -103.00 -65.00   0.50    3.35    --  -94.00 -76.00 -60.44   76
 67  ω    -80.00 -48.00   0.50    0.84    --  -74.00 -71.00-141.68   64
 68  ω    -86.00 -53.00   0.50    3.35    --  -82.00 -76.00-138.89   66
 69  ω    -93.00 -67.00   0.50    3.35    --  -94.00 -74.00-154.22   52
 70  ω    -95.00 -69.00   0.50    3.35    --  -98.00 -76.00-132.59   52
 71  ω   -100.00 -65.00   0.50    3.35    --  -94.00 -76.00 -87.55   70
 72  ω   -103.00 -76.00   0.50    3.35    -- -106.00 -91.00 -54.58   54
 73  ω   -112.00 -56.00   0.50    3.35    --  -86.00 -82.00 -89.23  112
 74  ω   -112.00 -71.00   0.50    3.35    --  -98.00 -71.00-109.58   82
 75  ω   -115.00 -78.00   0.50    3.35    -- -106.00 -77.00-150.00   74
 76  ω   -126.00 -76.00   0.50    3.35    -- -106.00 -79.00-111.83  100
 77  ω   -133.00 -85.00   0.50    3.35    -- -106.00 -60.00-160.95   96
 78  ω   -126.00 -79.00   0.50    3.35    -- -106.00 -74.00 -91.75   94
 79  ω   -118.00 -77.00   0.50    3.35    -- -106.00 -76.00   4.77   82
 80  ω   -132.00-106.00   0.50    3.35    -- -106.00 -81.00 101.13   52
 81  ω   -125.00 -76.00   0.50    3.35    -- -106.00 -79.00 131.58   98
 82  ω   -115.00 -76.00   0.50    3.35    -- -106.00 -80.00 116.64   78
 83  ω   -108.00 -83.00   0.50    0.84    --  -42.80 -29.00  42.00   50
 84  ω    -95.00 -10.00   0.50    0.84    --  -42.80 125.00   0.00  170
 85  ω    -96.00 -13.00   0.50    0.84    --  -42.80 125.00 -60.00  166
 86  ω   -107.00 -65.00   0.50    3.35    -- -106.00 125.00  30.00   84
 87  ω   -117.00 -84.00   0.50    3.35    -- -106.00 125.00 -60.00   66
 88  ω   -118.00 -68.00   0.50    3.35    -- -106.00  77.00   0.00  100
 89  ω   -116.00 -32.00   0.50    3.35    -- -106.00 125.00 -30.00  168
 90  ω   -117.00 -60.00   0.50    3.35    -- -106.00 125.00 120.00  114
 91  ω   -108.00 -73.00   0.50    3.35    -- -106.00 125.00 150.00   70
 92  ω   -134.00 -33.00   0.50    3.35    -- -106.00  77.00 150.00  202
 93  ω   -131.00 -98.00   0.50    3.35    -- -106.00  77.00 -30.00   66
 94  ω   -139.00-102.00   0.50    3.35    -- -106.00  91.00 -80.70   74
 95  ω   -121.00 -87.00   0.50    3.35    -- -106.00  57.00-150.00   68
 96  ω   -117.00 -32.00   0.50    3.35    -- -106.00 125.00-180.00  170
 97  ω   -158.00 -83.00   0.50    3.35    -- -106.00 -29.00  42.00  150
 98  ω   -151.00-125.00   0.50    3.35    --  -82.00 -75.00  93.89   52
 99  ω   -156.00-126.00   0.50    3.35    -- -106.00 -79.00  90.05   60
100  ω   -162.00-137.00   0.50    3.35    --  -90.00 -75.00  26.41   50
101  ω   -149.00 -70.00   0.50    3.35    --  -94.00 -66.00  -4.64  158
102  ω   -150.00-124.00   0.50    3.35    --  -98.00 -76.00-132.59   52
103  ω   -137.00 -81.00   0.50    3.35    -- -106.00 -72.00-172.94  112
104  ω   -162.00 -81.00   0.50    3.35    -- -106.00 -75.00 -22.92  162
105  ω   -159.00-134.00   0.50    3.35    --  -90.00 -71.00  61.25   50
106  ω   -155.00-129.00   0.50    3.35    -- -106.00 -75.00  14.60   52
107  ω   -159.00 -76.00   0.50    3.35    -- -106.00 -78.00  -5.01  166
108  ω   -150.00 -83.00   0.50    3.35    -- -106.00 -77.00 -30.00  134
109  ω   -163.00-138.00   0.50    3.35    -- -106.00 -60.00-160.95   50
110  ω   -156.00 -93.00   0.50    3.35    -- -106.00 -99.00-180.00  126
111  ω   -170.00 -79.00   0.50    3.35    -- -106.00 -77.00-120.00  182
112  ω   -171.00-145.00   0.50    3.35    -- -106.00 -77.00-150.00   52
113  ω   -176.00-138.00   0.50    3.35    -- -106.00 -74.00 -91.75   76
114  ω   -177.00 -82.00   0.50    3.35    -- -106.00 -66.00 -54.82  190
115  ω   -166.00 -76.00   0.50    3.35    -- -106.00 -78.00  57.84  180
116  ω   -145.00-120.00   0.50    3.35    --  -90.00 -83.00 164.66   50
117  ω   -175.00-135.00   0.50    3.35    -- -106.00 -79.00 131.58   80
118  ω   -176.00-124.00   0.50    3.35    -- -106.00 -76.00 162.28  104
119  ω   -165.00 -79.00   0.50    3.35    -- -106.00 -71.00  35.61  172
120  ω   -166.00-141.00   0.50    3.35    -- -106.00 -77.00  30.00   50
121  ω   -174.00-149.00   0.50    3.35    -- -106.00 -91.00 -54.58   50
122  ω   -168.00 -78.00   0.50    3.35    -- -106.00 -75.00 -84.24  180
123  ω   -175.00 -83.00   0.50    3.35    -- -106.00 -99.00-150.00  184
124  ω   -173.00-147.00   0.50    3.35    -- -106.00 -80.00 116.64   52
125  ω   -156.00-119.00   0.50    3.35    -- -106.00 -99.00 150.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                5419
_reflns_number_total             5442
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 2674 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.47(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5442
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1286P)²+3.2784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1699
_refine_special_details          'solvent mask routine function in Olex2'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C23(H23), C4(H4), C17(H17), C6(H6), C12(H12), C24(H24), C13(H13),
 C5(H5), C7(H7), C22(H22), C16(H16), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C20 C -0.81802(13) -0.23401(13) -0.1891(2) 0.0299(6) Uani 1 1 d . . . . .
C11 C -0.85673(13) -0.43686(13) 0.1661(3) 0.0326(6) Uani 1 1 d . . . . .
H11 H -0.864097 -0.473327 0.202552 0.039 Uiso 1 1 calc R . . . .
C3 C -0.85342(12) -0.28497(14) 0.2237(2) 0.0284(5) Uani 1 1 d . . . . .
C2 C -0.85303(12) -0.33931(13) 0.1776(2) 0.0287(5) Uani 1 1 d . . . . .
C10 C -0.83792(12) -0.42631(13) 0.0439(2) 0.0285(5) Uani 1 1 d . . . . .
C1 C -0.83502(11) -0.32917(12) 0.0576(2) 0.0244(5) Uani 1 1 d . . . . .
C23 C -0.94435(13) -0.29326(14) -0.2221(3) 0.0350(6) Uani 1 1 d . . . . .
H23 H -0.986787 -0.313075 -0.233096 0.042 Uiso 1 1 calc R . . . .
C14 C -0.82481(11) -0.47029(12) -0.0207(2) 0.0253(5) Uani 1 1 d . . . . .
C4 C -0.86705(13) -0.27165(14) 0.3389(2) 0.0315(6) Uani 1 1 d . . . . .
H4 H -0.878315 -0.299965 0.401476 0.038 Uiso 1 1 calc R . . . .
C9 C -0.82165(12) -0.26557(13) 0.0164(2) 0.0260(5) Uani 1 1 d . . . . .
C17 C -0.79191(12) -0.49416(12) 0.0375(2) 0.0263(5) Uani 1 1 d . . . . .
H17 H -0.781761 -0.485726 0.118640 0.032 Uiso 1 1 calc R . . . .
C15 C -0.84154(14) -0.48477(15) -0.1419(3) 0.0338(6) Uani 1 1 d . . . . .
C6 C -0.84566(15) -0.17272(15) 0.2633(3) 0.0367(6) Uani 1 1 d . . . . .
H6 H -0.842839 -0.134878 0.278140 0.044 Uiso 1 1 calc R . . . .
C25 C -0.85746(12) -0.26726(13) -0.0946(2) 0.0262(5) Uani 1 1 d . . . . .
C12 C -0.86456(14) -0.39441(14) 0.2334(3) 0.0359(7) Uani 1 1 d . . . . .
H12 H -0.877140 -0.402320 0.313467 0.043 Uiso 1 1 calc R . . . .
C18 C -0.75603(13) -0.22553(12) -0.0263(2) 0.0263(5) Uani 1 1 d . . . . .
C24 C -0.92039(13) -0.29816(14) -0.1110(2) 0.0308(6) Uani 1 1 d . . . . .
H24 H -0.946616 -0.321935 -0.049218 0.037 Uiso 1 1 calc R . . . .
C13 C -0.82772(12) -0.37224(12) -0.0109(2) 0.0251(5) Uani 1 1 d . . . . .
H13 H -0.816230 -0.364624 -0.091529 0.030 Uiso 1 1 calc R . . . .
C8 C -0.83621(12) -0.24155(13) 0.1301(2) 0.0280(5) Uani 1 1 d . . . . .
C5 C -0.86321(16) -0.21494(15) 0.3567(2) 0.0354(6) Uani 1 1 d . . . . .
H5 H -0.872494 -0.205254 0.431882 0.042 Uiso 1 1 calc R . . . .
C7 C -0.83211(14) -0.18469(14) 0.1485(3) 0.0344(6) Uani 1 1 d . . . . .
H7 H -0.820805 -0.155985 0.086607 0.041 Uiso 1 1 calc R . . . .
C22 C -0.90610(15) -0.25973(16) -0.3144(3) 0.0374(7) Uani 1 1 d . . . . .
H22 H -0.923166 -0.257590 -0.387469 0.045 Uiso 1 1 calc R . . . .
C16 C -0.82575(14) -0.52305(15) -0.2061(2) 0.0340(6) Uani 1 1 d . . . . .
H16 H -0.837117 -0.532871 -0.286432 0.041 Uiso 1 1 calc R . . . .
C19 C -0.75375(13) -0.20766(13) -0.1460(2) 0.0292(5) Uani 1 1 d . . . . .
C21 C -0.84086(13) -0.22799(15) -0.3018(3) 0.0342(6) Uani 1 1 d . . . . .
H21 H -0.814766 -0.204642 -0.364130 0.041 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C20 C25 1.395(4) . ?
C20 C19 1.482(4) . ?
C20 C21 1.415(4) . ?
C11 C10 1.416(4) . ?
C11 C12 1.392(4) . ?
C3 C2 1.460(4) . ?
C3 C4 1.405(4) . ?
C3 C8 1.407(4) . ?
C2 C1 1.387(4) . ?
C2 C12 1.405(4) . ?
C10 C14 1.483(4) . ?
C10 C13 1.387(4) . ?
C1 C9 1.526(3) . ?
C1 C13 1.405(4) . ?
C23 C24 1.403(4) . ?
C23 C22 1.367(4) . ?
C14 C17 1.396(4) . ?
C14 C15 1.401(4) . ?
C4 C5 1.390(4) . ?
C9 C25 1.512(3) . ?
C9 C18 1.512(4) . ?
C9 C8 1.518(4) . ?
C17 C18 1.386(4) 2_455 ?
C15 C16 1.402(4) . ?
C6 C5 1.386(4) . ?
C6 C7 1.389(4) . ?
C25 C24 1.379(4) . ?
C18 C19 1.393(3) . ?
C8 C7 1.392(4) . ?
C22 C21 1.424(4) . ?
C16 C19 1.401(4) 2_455 ?

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
C25 C20 C19 108.2(2) . . ?
C25 C20 C21 121.6(3) . . ?
C21 C20 C19 130.2(2) . . ?
C12 C11 C10 122.1(3) . . ?
C4 C3 C2 131.0(3) . . ?
C4 C3 C8 120.3(3) . . ?
C8 C3 C2 108.7(2) . . ?
C1 C2 C3 108.6(2) . . ?
C1 C2 C12 119.4(3) . . ?
C12 C2 C3 132.0(3) . . ?
C11 C10 C14 120.0(2) . . ?
C13 C10 C11 118.9(2) . . ?
C13 C10 C14 121.0(2) . . ?
C2 C1 C9 111.1(2) . . ?
C2 C1 C13 122.2(2) . . ?
C13 C1 C9 126.6(2) . . ?
C22 C23 C24 120.8(3) . . ?
C17 C14 C10 119.6(2) . . ?
C17 C14 C15 119.8(2) . . ?
C15 C14 C10 120.5(2) . . ?
C5 C4 C3 118.1(3) . . ?
C25 C9 C1 113.4(2) . . ?
C25 C9 C18 101.4(2) . . ?
C25 C9 C8 115.5(2) . . ?
C18 C9 C1 112.6(2) . . ?
C18 C9 C8 113.2(2) . . ?
C8 C9 C1 101.3(2) . . ?
C18 C17 C14 119.6(2) 2_455 . ?
C14 C15 C16 121.0(3) . . ?
C5 C6 C7 122.6(3) . . ?
C20 C25 C9 111.2(2) . . ?
C24 C25 C20 120.4(2) . . ?
C24 C25 C9 128.3(2) . . ?
C11 C12 C2 118.5(3) . . ?
C17 C18 C9 127.8(2) 3_445 . ?
C17 C18 C19 120.6(2) 3_445 . ?
C19 C18 C9 111.6(2) . . ?
C25 C24 C23 119.1(3) . . ?
C10 C13 C1 118.9(2) . . ?
C3 C8 C9 110.3(2) . . ?
C7 C8 C3 121.4(3) . . ?
C7 C8 C9 128.2(2) . . ?
C6 C5 C4 120.5(3) . . ?
C6 C7 C8 117.1(3) . . ?
C23 C22 C21 121.8(3) . . ?
C19 C16 C15 118.2(2) 2_455 . ?
C18 C19 C20 107.7(2) . . ?
C18 C19 C16 120.8(3) . 3_445 ?
C16 C19 C20 131.4(2) 3_445 . ?
C20 C21 C22 116.1(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.894 -0.203 -0.457 3067.5 931.7 ?

_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
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene and MeOH'
####################################################################### 
# 
# 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_190426_kz_ssss
_audit_block_doi                 10.5517/ccdc.csd.cc24v72b
_database_code_depnum_ccdc_archive 'CCDC 1991411'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12005994 2020
loop_
_audit_author_name
_audit_author_address
'Toru Amaya'
;Osaka University
Japan
;
_audit_update_record             
;
2020-08-13 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;
_audit_creation_date             2020-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H28'
_chemical_formula_sum            'C50 H28'
_chemical_formula_weight         628.72
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.6264(2)
_cell_length_b                   30.0390(4)
_cell_length_c                   26.9101(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9398.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16823
_cell_measurement_temperature    123
_cell_measurement_theta_max      73.8010
_cell_measurement_theta_min      3.3460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
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    0.889
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30382
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.259
_diffrn_reflns_theta_min         3.285
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  31.00   0.50    2.99    --  -42.93  76.00 -61.00  150
  2  ω     74.00 115.00   0.50    2.99    --   42.93 125.00  30.00   82
  3  ω     72.00 106.00   0.50    2.99    --   42.93 125.00 -30.00   68
  4  ω     22.00  91.00   0.50    2.99    --   42.93  57.00-150.00  138
  5  ω    -86.00 -32.00   0.50   11.97    -- -106.00  76.00 -61.00  108
  6  ω    -84.00 -28.00   0.50   11.97    -- -106.00  37.00 -90.00  112
  7  ω    -95.00 -34.00   0.50   11.97    -- -106.00 125.00 -30.00  122
  8  ω    -89.00 -32.00   0.50   11.97    -- -106.00 125.00-120.00  114
  9  ω   -104.00 -74.00   0.50   11.97    -- -106.00 122.00-177.00   60
 10  ω   -135.00 -34.00   0.50   11.97    -- -106.00  77.00-150.00  202
 11  ω   -117.00 -36.00   0.50   11.97    -- -106.00 125.00   0.00  162
 12  ω   -118.00 -84.00   0.50   11.97    -- -106.00 151.00 -16.00   68
 13  ω   -128.00 -90.00   0.50   11.97    -- -106.00  37.00 -90.00   76
 14  ω   -177.00 -98.00   0.50   11.97    -- -106.00 -45.00 -32.00  158
 15  ω   -110.00 -85.00   0.50   11.97    -- -106.00 -99.00-120.00   50
 16  ω   -116.00 -53.00   0.50    2.99    --  -42.93-151.00 -60.00  126
 17  ω   -135.00-105.00   0.50   11.97    -- -106.00 -99.00  30.00   60
 18  ω   -177.00-148.00   0.50   11.97    -- -106.00 -37.00  30.00   58
 19  ω   -174.00 -92.00   0.50   11.97    -- -106.00-125.00-120.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                8305
_reflns_number_total             9367
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 3350 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   4.51(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1282P)²+5.2459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.1999
_refine_special_details          'Solvent mask routine function in Olex2'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00G(H00G), C00M(H00M), C00P(H00P), C00R(H00R),
 C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C016(H016),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01H(H01H), C01I(H01I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C003 C 0.4792(3) 0.74197(12) 0.61986(14) 0.0466(8) Uani 1 1 d . . . . .
C005 C 0.2808(3) 0.65517(10) 0.61942(14) 0.0403(7) Uani 1 1 d . . . . .
C006 C 0.3898(3) 0.72256(11) 0.64749(14) 0.0421(7) Uani 1 1 d . . . . .
C007 C 0.3375(3) 0.72120(10) 0.56342(14) 0.0415(7) Uani 1 1 d . . . . .
C008 C 0.3604(3) 0.62250(10) 0.60759(14) 0.0410(7) Uani 1 1 d . . . . .
H008 H 0.431257 0.630210 0.594042 0.049 Uiso 1 1 calc R . . . .
C009 C 0.4378(3) 0.41279(10) 0.58994(14) 0.0403(7) Uani 1 1 d . . . . .
C00A C 0.3977(3) 0.72130(11) 0.69926(14) 0.0432(7) Uani 1 1 d . . . . .
H00A H 0.337375 0.709629 0.717877 0.052 Uiso 1 1 calc R . . . .
C00B C 0.3331(3) 0.57783(11) 0.61624(16) 0.0451(8) Uani 1 1 d . . . . .
C00C C 0.4191(3) 0.39456(11) 0.64283(14) 0.0461(8) Uani 1 1 d . . . . .
C00D C 0.2946(3) 0.70605(10) 0.61475(14) 0.0392(7) Uani 1 1 d . . . . .
C00E C 0.4432(4) 0.74180(13) 0.56717(14) 0.0502(9) Uani 1 1 d . . . . .
C00F C 0.1761(3) 0.72177(12) 0.63205(15) 0.0446(8) Uani 1 1 d . . . . .
C00G C 0.4958(3) 0.39505(10) 0.68263(13) 0.0433(8) Uani 1 1 d . . . . .
H00G H 0.569186 0.407056 0.679553 0.052 Uiso 1 1 calc R . . . .
C00H C 0.4969(3) 0.73769(10) 0.72344(14) 0.0442(8) Uani 1 1 d . . . . .
C00I C 0.2506(3) 0.38053(12) 0.59828(16) 0.0507(9) Uani 1 1 d . . . . .
C00J C 0.4568(3) 0.46300(11) 0.59039(14) 0.0425(7) Uani 1 1 d . . . . .
C00K C 0.3098(3) 0.37692(12) 0.64842(15) 0.0482(8) Uani 1 1 d . . . . .
C00L C 0.4570(4) 0.37647(12) 0.72786(15) 0.0513(9) Uani 1 1 d . . . . .
C00M C 0.2809(4) 0.71611(12) 0.51873(15) 0.0480(8) Uani 1 1 d . . . . .
H00M H 0.210155 0.701717 0.517004 0.058 Uiso 1 1 calc R . . . .
C00N C 0.4162(3) 0.54158(11) 0.60132(16) 0.0485(9) Uani 1 1 d . . . . .
C00O C 0.3243(3) 0.40040(11) 0.56473(15) 0.0444(8) Uani 1 1 d . . . . .
C00P C 0.3847(3) 0.49591(11) 0.60648(14) 0.0440(8) Uani 1 1 d . . . . .
H00P H 0.314511 0.488478 0.620876 0.053 Uiso 1 1 calc R . . . .
C00Q C 0.1739(4) 0.64475(13) 0.6389(2) 0.0585(10) Uani 1 1 d . . . . .
C00R C 0.1838(4) 0.39392(14) 0.50180(18) 0.0585(10) Uani 1 1 d . . . . .
H00R H 0.162398 0.397674 0.468769 0.070 Uiso 1 1 calc R . . . .
C00S C 0.1073(3) 0.68580(12) 0.64815(18) 0.0541(10) Uani 1 1 d . . . . .
C00T C 0.1368(3) 0.76477(12) 0.63703(15) 0.0475(8) Uani 1 1 d . . . . .
H00T H 0.183624 0.788452 0.627723 0.057 Uiso 1 1 calc R . . . .
C00U C 0.5655(3) 0.47348(12) 0.5726(2) 0.0580(11) Uani 1 1 d . . . . .
C00V C 0.5871(4) 0.75408(13) 0.69347(16) 0.0532(9) Uani 1 1 d . . . . .
H00V H 0.654254 0.763628 0.708960 0.064 Uiso 1 1 calc R . . . .
C00W C 0.3514(4) 0.35973(14) 0.73368(17) 0.0590(10) Uani 1 1 d . . . . .
H00W H 0.329205 0.348252 0.764312 0.071 Uiso 1 1 calc R . . . .
C00X C 0.2732(4) 0.35943(15) 0.69336(17) 0.0556(10) Uani 1 1 d . . . . .
H00X H 0.199509 0.347830 0.696937 0.067 Uiso 1 1 calc R . . . .
C00Y C 0.5809(4) 0.75656(15) 0.64362(17) 0.0582(10) Uani 1 1 d . . . . .
H00Y H 0.642213 0.767649 0.625187 0.070 Uiso 1 1 calc R . . . .
C00Z C 0.4393(4) 0.75545(15) 0.47987(16) 0.0584(10) Uani 1 1 d . . . . .
H00Z H 0.472238 0.767952 0.451630 0.070 Uiso 1 1 calc R . . . .
C010 C 0.1415(4) 0.36765(15) 0.58351(18) 0.0585(10) Uani 1 1 d . . . . .
H010 H 0.091283 0.354377 0.605970 0.070 Uiso 1 1 calc R . . . .
C011 C 0.5755(4) 0.35337(13) 0.55255(17) 0.0546(10) Uani 1 1 d . . . . .
H011 H 0.522955 0.330595 0.558284 0.066 Uiso 1 1 calc R . . . .
C012 C 0.1079(4) 0.37494(16) 0.53419(18) 0.0625(11) Uani 1 1 d . . . . .
H012 H 0.034639 0.366917 0.523610 0.075 Uiso 1 1 calc R . . . .
C013 C 0.0266(4) 0.77305(14) 0.65604(18) 0.0621(11) Uani 1 1 d . . . . .
H013 H -0.001845 0.801912 0.658225 0.075 Uiso 1 1 calc R . . . .
C014 C 0.4946(4) 0.75868(16) 0.52535(16) 0.0589(10) Uani 1 1 d . . . . .
H014 H 0.566386 0.772234 0.527502 0.071 Uiso 1 1 calc R . . . .
C015 C 0.5500(3) 0.39729(12) 0.56559(15) 0.0484(8) Uani 1 1 d . . . . .
C016 C 0.3328(4) 0.73311(13) 0.47662(16) 0.0555(10) Uani 1 1 d . . . . .
H016 H 0.297225 0.729802 0.445885 0.067 Uiso 1 1 calc R . . . .
C017 C 0.6231(3) 0.43146(12) 0.55663(19) 0.0560(10) Uani 1 1 d . . . . .
C018 C 0.2925(4) 0.40781(13) 0.51705(17) 0.0535(9) Uani 1 1 d . . . . .
H018 H 0.342211 0.421860 0.494962 0.064 Uiso 1 1 calc R . . . .
C019 C 0.1476(3) 0.60055(13) 0.6496(2) 0.0745(16) Uani 1 1 d . . . . .
H019 H 0.077122 0.593108 0.663676 0.089 Uiso 1 1 calc R . . . .
C01A C -0.0020(5) 0.69303(16) 0.6675(3) 0.0795(16) Uani 1 1 d . . . . .
H01A H -0.048719 0.669500 0.677308 0.095 Uiso 1 1 calc R . . . .
C01B C 0.5226(4) 0.55089(12) 0.5824(2) 0.0730(15) Uani 1 1 d . . . . .
H01B H 0.544360 0.580472 0.578455 0.088 Uiso 1 1 calc R . . . .
C01C C 0.6794(5) 0.34478(18) 0.5312(2) 0.0797(16) Uani 1 1 d . . . . .
H01C H 0.699369 0.315820 0.522572 0.096 Uiso 1 1 calc R . . . .
C01D C 0.2274(4) 0.56802(14) 0.6392(2) 0.0742(15) Uani 1 1 d . . . . .
H01D H 0.210977 0.538666 0.647584 0.089 Uiso 1 1 calc R . . . .
C01E C -0.0385(4) 0.73711(15) 0.6714(2) 0.0717(14) Uani 1 1 d . . . . .
H01E H -0.110481 0.742617 0.685203 0.086 Uiso 1 1 calc R . . . .
C01F C 0.7285(5) 0.42375(19) 0.5353(3) 0.106(3) Uani 1 1 d . . . . .
H01F H 0.779546 0.447036 0.529618 0.128 Uiso 1 1 calc R . . . .
C01H C 0.5990(4) 0.51768(14) 0.5688(3) 0.091(2) Uani 1 1 d . . . . .
H01H H 0.672067 0.524931 0.557242 0.109 Uiso 1 1 calc R . . . .
C01I C 0.7570(4) 0.38039(17) 0.5223(3) 0.095(2) Uani 1 1 d . . . . .
H01I H 0.827876 0.374604 0.507603 0.114 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C003 C006 1.405(5) . ?
C003 C00E 1.478(5) . ?
C003 C00Y 1.414(5) . ?
C005 C008 1.386(4) . ?
C005 C00D 1.542(4) . ?
C005 C00Q 1.385(6) . ?
C006 C00A 1.397(5) . ?
C006 C00D 1.499(5) . ?
C007 C00D 1.537(5) . ?
C007 C00E 1.380(5) . ?
C007 C00M 1.380(5) . ?
C008 C00B 1.399(5) . ?
C009 C00C 1.540(5) . ?
C009 C00J 1.525(4) . ?
C009 C00O 1.530(5) . ?
C009 C015 1.532(5) . ?
C00A C00H 1.413(5) . ?
C00B C00N 1.510(5) . ?
C00B C01D 1.406(6) . ?
C00C C00G 1.394(5) . ?
C00C C00K 1.386(6) . ?
C00D C00F 1.529(5) . ?
C00E C014 1.371(6) . ?
C00F C00S 1.413(5) . ?
C00F C00T 1.377(5) . ?
C00G C00L 1.413(6) . ?
C00H C00H 1.431(8) 3_656 ?
C00H C00V 1.412(6) . ?
C00I C00K 1.518(6) . ?
C00I C00O 1.381(6) . ?
C00I C010 1.384(6) . ?
C00J C00P 1.367(5) . ?
C00J C00U 1.387(5) . ?
C00K C00X 1.385(6) . ?
C00L C00L 1.555(8) 3_656 ?
C00L C00W 1.336(6) . ?
C00M C016 1.382(6) . ?
C00N C00P 1.427(5) . ?
C00N C01B 1.367(6) . ?
C00O C018 1.353(6) . ?
C00Q C00S 1.477(5) . ?
C00Q C019 1.393(6) . ?
C00R C012 1.365(7) . ?
C00R C018 1.393(6) . ?
C00S C01A 1.390(6) . ?
C00T C013 1.402(6) . ?
C00U C017 1.492(5) . ?
C00U C01H 1.387(6) . ?
C00V C00Y 1.345(6) . ?
C00W C00X 1.416(6) . ?
C00Z C014 1.386(6) . ?
C00Z C016 1.412(6) . ?
C010 C012 1.401(7) . ?
C011 C015 1.397(5) . ?
C011 C01C 1.362(7) . ?
C013 C01E 1.382(7) . ?
C015 C017 1.354(6) . ?
C017 C01F 1.373(7) . ?
C019 C01D 1.376(6) . ?
C01A C01E 1.395(6) . ?
C01B C01H 1.385(6) . ?
C01C C01I 1.420(8) . ?
C01F C01I 1.389(7) . ?

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
C006 C003 C00E 107.3(3) . . ?
C006 C003 C00Y 120.5(3) . . ?
C00Y C003 C00E 132.2(4) . . ?
C008 C005 C00D 127.8(3) . . ?
C00Q C005 C008 121.8(3) . . ?
C00Q C005 C00D 110.4(3) . . ?
C003 C006 C00D 111.9(3) . . ?
C00A C006 C003 119.4(3) . . ?
C00A C006 C00D 128.7(3) . . ?
C00E C007 C00D 110.9(3) . . ?
C00M C007 C00D 126.6(3) . . ?
C00M C007 C00E 122.6(4) . . ?
C005 C008 C00B 119.3(3) . . ?
C00J C009 C00C 111.4(3) . . ?
C00J C009 C00O 111.7(3) . . ?
C00J C009 C015 100.4(3) . . ?
C00O C009 C00C 101.6(3) . . ?
C00O C009 C015 118.1(3) . . ?
C015 C009 C00C 114.0(3) . . ?
C006 C00A C00H 120.2(3) . . ?
C008 C00B C00N 120.1(3) . . ?
C008 C00B C01D 118.2(3) . . ?
C01D C00B C00N 121.7(3) . . ?
C00G C00C C009 128.0(3) . . ?
C00K C00C C009 111.4(3) . . ?
C00K C00C C00G 120.5(4) . . ?
C006 C00D C005 110.9(3) . . ?
C006 C00D C007 101.0(3) . . ?
C006 C00D C00F 112.6(3) . . ?
C007 C00D C005 113.6(3) . . ?
C00F C00D C005 100.8(3) . . ?
C00F C00D C007 118.3(3) . . ?
C007 C00E C003 108.9(3) . . ?
C014 C00E C003 131.5(4) . . ?
C014 C00E C007 119.6(4) . . ?
C00S C00F C00D 111.6(3) . . ?
C00T C00F C00D 128.2(3) . . ?
C00T C00F C00S 120.0(3) . . ?
C00C C00G C00L 117.0(4) . . ?
C00A C00H C00H 120.1(4) . 3_656 ?
C00V C00H C00A 117.7(3) . . ?
C00V C00H C00H 122.2(4) . 3_656 ?
C00O C00I C00K 109.3(3) . . ?
C00O C00I C010 120.1(4) . . ?
C010 C00I C00K 130.6(4) . . ?
C00P C00J C009 128.9(3) . . ?
C00P C00J C00U 120.3(3) . . ?
C00U C00J C009 110.7(3) . . ?
C00C C00K C00I 107.0(3) . . ?
C00X C00K C00C 121.4(4) . . ?
C00X C00K C00I 131.6(4) . . ?
C00G C00L C00L 117.1(4) . 3_656 ?
C00W C00L C00G 122.9(4) . . ?
C00W C00L C00L 120.0(5) . 3_656 ?
C007 C00M C016 117.7(4) . . ?
C00P C00N C00B 120.2(3) . . ?
C01B C00N C00B 122.1(3) . . ?
C01B C00N C00P 117.8(3) . . ?
C00I C00O C009 110.5(3) . . ?
C018 C00O C009 128.0(4) . . ?
C018 C00O C00I 121.5(4) . . ?
C00J C00P C00N 120.4(4) . . ?
C005 C00Q C00S 110.2(3) . . ?
C005 C00Q C019 119.4(4) . . ?
C019 C00Q C00S 130.2(4) . . ?
C012 C00R C018 121.6(4) . . ?
C00F C00S C00Q 106.8(3) . . ?
C01A C00S C00F 120.9(4) . . ?
C01A C00S C00Q 132.3(4) . . ?
C00F C00T C013 120.4(4) . . ?
C00J C00U C017 108.4(3) . . ?
C00J C00U C01H 119.9(4) . . ?
C01H C00U C017 131.5(4) . . ?
C00Y C00V C00H 123.3(4) . . ?
C00L C00W C00X 120.2(4) . . ?
C00K C00X C00W 118.0(4) . . ?
C00V C00Y C003 118.6(4) . . ?
C014 C00Z C016 119.7(4) . . ?
C00I C010 C012 118.9(4) . . ?
C01C C011 C015 118.2(4) . . ?
C00R C012 C010 119.4(4) . . ?
C01E C013 C00T 118.1(4) . . ?
C00E C014 C00Z 119.8(4) . . ?
C011 C015 C009 125.1(3) . . ?
C017 C015 C009 112.3(3) . . ?
C017 C015 C011 122.5(4) . . ?
C00M C016 C00Z 120.6(4) . . ?
C015 C017 C00U 108.0(4) . . ?
C015 C017 C01F 120.4(4) . . ?
C01F C017 C00U 131.6(4) . . ?
C00O C018 C00R 118.5(4) . . ?
C01D C019 C00Q 119.1(4) . . ?
C00S C01A C01E 117.1(5) . . ?
C00N C01B C01H 122.1(4) . . ?
C011 C01C C01I 119.5(4) . . ?
C019 C01D C00B 122.0(4) . . ?
C013 C01E C01A 123.5(4) . . ?
C017 C01F C01I 118.5(5) . . ?
C01B C01H C00U 119.3(4) . . ?
C01F C01I C01C 120.8(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.491 0.000 -0.428 1886.9 580.1 ?
2 -0.511 0.500 -0.112 1886.9 580.1 ?

_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
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2 and MeOH'
####################################################################### 
# 
# 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_zkg
_database_code_depnum_ccdc_archive 'CCDC 1999349'
loop_
_audit_author_name
_audit_author_address
'Toru Amaya'
;Osaka University
Japan
;
_audit_update_record             
;
2020-08-12 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;
_audit_creation_date             2020-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C125 H70, C7 H8'
_chemical_formula_sum            'C132 H78'
_chemical_formula_weight         1663.94
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   23.18260(10)
_cell_length_b                   23.18260(10)
_cell_length_c                   44.5679(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23952.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28976
_cell_measurement_temperature    123
_cell_measurement_theta_max      75.9450
_cell_measurement_theta_min      3.3270
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
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    0.923
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6960
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            73894
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.475
_diffrn_reflns_theta_min         3.347
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00 -29.00   0.50    9.65    --  -47.45  94.00 137.00   98
  2  ω   -109.00 -60.00   0.50   38.58    -- -106.00  94.00 137.00   98
  3  ω   -113.00 -33.00   0.50   38.58    -- -106.00 125.00 120.00  160
  4  ω   -131.00 -94.00   0.50   38.58    -- -106.00 -37.00 120.00   74
  5  ω   -120.00 -94.00   0.50    9.65    --  -47.45-125.00  30.00   52
  6  ω   -177.00-145.00   0.50   38.58    -- -106.00 -37.00 120.00   64
  7  ω   -177.00-117.00   0.50   38.58    -- -106.00 -37.00 150.00  120
  8  ω    -97.00 -48.00   0.50   38.58    -- -106.00 103.00-129.00   98
  9  ω     88.00 118.00   0.50    9.65    --   47.45 125.00 -30.00   60
 10  ω   -118.00 -75.00   0.50    9.65    --  -47.45-125.00-180.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.922
_reflns_number_gt                17949
_reflns_number_total             23917
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    SIR2004
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 6245 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   3.83(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1177
_refine_ls_number_reflns         23917
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1065P)²+5.8755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1963
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C126-C132
 1.506 with sigma of 0.005
 C127-C132 = C131-C132
 2.509 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C126) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq,
Uanis(C129) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C131) \\sim Ueq,
Uanis(C132) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C126, C127, C128, C129, C130, C131, C132
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Me refined with riding coordinates:
 C132(H13A,H13B,H13C)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28), C30(H30),
  C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C42(H42),
 C43(H43), C46(H46), C47(H47), C48(H48), C49(H49), C53(H53), C55(H55), C56(H56),
  C59(H59), C60(H60), C61(H61), C62(H62), C65(H65), C67(H67), C68(H68),
 C71(H71), C72(H72), C73(H73), C74(H74), C78(H78), C80(H80), C81(H81), C84(H84),
  C85(H85), C86(H86), C87(H87), C90(H90), C92(H92), C93(H93), C96(H96),
 C97(H97), C98(H98), C99(H99), C103(H103), C105(H105), C106(H106), C109(H109),
 C110(H110), C111(H111), C112(H112), C115(H115), C117(H117), C118(H118),
 C121(H121), C122(H122), C123(H123), C124(H124), C127(H127), C128(H128),
 C129(H129), C130(H130), C131(H131)
5.c Fitted hexagon refined as free rotating group:
 C126(C127,C128,C129,C130,C131)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.36863(19) -0.2466(2) -0.07998(11) 0.0624(12) Uani 1 1 d . . . . .
C2 C -0.42295(18) -0.2823(2) -0.07705(11) 0.0591(11) Uani 1 1 d . . . . .
C3 C -0.47401(18) -0.26975(19) -0.06240(11) 0.0572(11) Uani 1 1 d . . . . .
H3 H -0.478671 -0.234596 -0.052642 0.069 Uiso 1 1 calc R . . . .
C4 C -0.51864(18) -0.31043(18) -0.06237(11) 0.0551(10) Uani 1 1 d . . . . .
C5 C -0.51230(19) -0.36275(19) -0.07790(10) 0.0546(10) Uani 1 1 d . . . . .
H5 H -0.542855 -0.388660 -0.078962 0.065 Uiso 1 1 calc R . . . .
C6 C -0.4593(2) -0.3758(2) -0.09187(11) 0.0641(11) Uani 1 1 d . . . . .
H6 H -0.453954 -0.411020 -0.101408 0.077 Uiso 1 1 calc R . . . .
C7 C -0.41614(19) -0.3360(2) -0.09120(11) 0.0602(11) Uani 1 1 d . . . . .
C8 C -0.3555(2) -0.3386(2) -0.10237(11) 0.0662(13) Uani 1 1 d . . . . .
C9 C -0.3264(3) -0.3825(3) -0.11815(13) 0.0790(15) Uani 1 1 d . . . . .
H9 H -0.344173 -0.417245 -0.123002 0.095 Uiso 1 1 calc R . . . .
C10 C -0.2690(3) -0.3709(3) -0.12612(13) 0.0857(17) Uani 1 1 d . U . . .
H10 H -0.249119 -0.398297 -0.137264 0.103 Uiso 1 1 calc R . . . .
C11 C -0.2410(2) -0.3214(3) -0.11837(12) 0.0792(16) Uani 1 1 d . U . . .
H11 H -0.202507 -0.316263 -0.123594 0.095 Uiso 1 1 calc R . . . .
C12 C -0.26934(19) -0.2797(3) -0.10305(11) 0.0712(15) Uani 1 1 d . . . . .
H12 H -0.250542 -0.245711 -0.097774 0.085 Uiso 1 1 calc R . . . .
C13 C -0.32719(19) -0.2881(2) -0.09521(11) 0.0611(12) Uani 1 1 d . . . . .
C14 C -0.37553(17) -0.1916(2) -0.09838(11) 0.0601(11) Uani 1 1 d . . . . .
C15 C -0.38819(19) -0.1875(2) -0.12866(11) 0.0626(12) Uani 1 1 d . . . . .
H15 H -0.396755 -0.220295 -0.139817 0.075 Uiso 1 1 calc R . . . .
C16 C -0.38785(19) -0.1334(2) -0.14205(11) 0.0609(11) Uani 1 1 d . . . . .
C17 C -0.3775(2) -0.0836(2) -0.12411(12) 0.0659(12) Uani 1 1 d . . . . .
H17 H -0.378833 -0.047425 -0.133092 0.079 Uiso 1 1 calc R . . . .
C18 C -0.3655(2) -0.0873(2) -0.09395(12) 0.0683(13) Uani 1 1 d . . . . .
H18 H -0.359405 -0.054412 -0.082430 0.082 Uiso 1 1 calc R . . . .
C19 C -0.3629(2) -0.1433(2) -0.08105(12) 0.0656(12) Uani 1 1 d . . . . .
C20 C -0.3475(2) -0.1601(2) -0.05065(11) 0.0646(12) Uani 1 1 d . . . . .
C21 C -0.3295(3) -0.1277(3) -0.02595(13) 0.0833(16) Uani 1 1 d . . . . .
H21 H -0.325693 -0.087862 -0.027388 0.100 Uiso 1 1 calc R . . . .
C22 C -0.3178(3) -0.1552(3) 0.00017(14) 0.0797(15) Uani 1 1 d . . . . .
H22 H -0.307993 -0.133882 0.017085 0.096 Uiso 1 1 calc R . . . .
C23 C -0.3202(3) -0.2160(3) 0.00200(12) 0.0773(15) Uani 1 1 d . . . . .
H23 H -0.310341 -0.234122 0.019888 0.093 Uiso 1 1 calc R . . . .
C24 C -0.3370(2) -0.2490(3) -0.02233(13) 0.0738(14) Uani 1 1 d . . . . .
H24 H -0.340019 -0.288937 -0.020913 0.089 Uiso 1 1 calc R . . . .
C25 C -0.34947(19) -0.2199(2) -0.04940(11) 0.0610(11) Uani 1 1 d . . . . .
C26 C -0.73852(17) -0.31662(18) -0.04309(9) 0.0476(9) Uani 1 1 d . . . . .
C27 C -0.67447(17) -0.30511(17) -0.03644(9) 0.0459(9) Uani 1 1 d . . . . .
C28 C -0.62692(17) -0.31363(17) -0.05529(9) 0.0451(8) Uani 1 1 d . . . . .
H28 H -0.631418 -0.327837 -0.074668 0.054 Uiso 1 1 calc R . . . .
C29 C -0.57223(18) -0.29993(16) -0.04386(10) 0.0503(9) Uani 1 1 d . . . . .
C30 C -0.56527(19) -0.27873(17) -0.01511(11) 0.0554(10) Uani 1 1 d . . . . .
H30 H -0.528550 -0.269319 -0.008274 0.066 Uiso 1 1 calc R . . . .
C31 C -0.6124(2) -0.27131(19) 0.00370(10) 0.0557(10) Uani 1 1 d . . . . .
H31 H -0.607553 -0.256881 0.023009 0.067 Uiso 1 1 calc R . . . .
C32 C -0.66724(19) -0.28582(18) -0.00679(9) 0.0516(9) Uani 1 1 d . . . . .
C33 C -0.7225(2) -0.2864(2) 0.00834(10) 0.0563(10) Uani 1 1 d . . . . .
C34 C -0.7378(3) -0.2758(2) 0.03824(12) 0.0745(14) Uani 1 1 d . . . . .
H34 H -0.709832 -0.265433 0.052210 0.089 Uiso 1 1 calc R . . . .
C35 C -0.7949(3) -0.2809(3) 0.04672(14) 0.0877(17) Uani 1 1 d . U . . .
H35 H -0.805751 -0.271767 0.066240 0.105 Uiso 1 1 calc R . . . .
C36 C -0.8365(3) -0.2997(3) 0.02630(14) 0.0907(18) Uani 1 1 d . U . . .
H36 H -0.874271 -0.305543 0.032678 0.109 Uiso 1 1 calc R . . . .
C37 C -0.8220(2) -0.3096(2) -0.00332(12) 0.0692(13) Uani 1 1 d . . . . .
H37 H -0.850105 -0.320290 -0.017144 0.083 Uiso 1 1 calc R . . . .
C38 C -0.76530(19) -0.3035(2) -0.01212(9) 0.0534(10) Uani 1 1 d . . . . .
C39 C -0.76358(17) -0.27944(19) -0.06808(9) 0.0506(9) Uani 1 1 d . . . . .
C40 C -0.76159(18) -0.21996(19) -0.07101(10) 0.0536(10) Uani 1 1 d . . . . .
H40 H -0.741393 -0.197781 -0.057156 0.064 Uiso 1 1 calc R . . . .
C41 C -0.7902(2) -0.1936(2) -0.09497(10) 0.0595(11) Uani 1 1 d . . . . .
C42 C -0.8186(3) -0.2280(2) -0.11573(12) 0.0725(14) Uani 1 1 d . . . . .
H42 H -0.838307 -0.210508 -0.131443 0.087 Uiso 1 1 calc R . . . .
C43 C -0.8184(2) -0.2869(2) -0.11386(11) 0.0681(13) Uani 1 1 d . . . . .
H43 H -0.835698 -0.309067 -0.128751 0.082 Uiso 1 1 calc R . . . .
C44 C -0.7924(2) -0.3129(2) -0.08963(10) 0.0580(11) Uani 1 1 d . . . . .
C45 C -0.78472(19) -0.3742(2) -0.08093(10) 0.0562(10) Uani 1 1 d . . . . .
C46 C -0.8045(2) -0.4242(2) -0.09443(11) 0.0649(12) Uani 1 1 d . . . . .
H46 H -0.826274 -0.422307 -0.111921 0.078 Uiso 1 1 calc R . . . .
C47 C -0.7913(2) -0.4783(2) -0.08146(11) 0.0624(11) Uani 1 1 d . . . . .
H47 H -0.802814 -0.512420 -0.090658 0.075 Uiso 1 1 calc R . . . .
C48 C -0.76079(18) -0.47917(19) -0.05455(10) 0.0526(9) Uani 1 1 d . . . . .
H48 H -0.752605 -0.514552 -0.045679 0.063 Uiso 1 1 calc R . . . .
C49 C -0.74203(17) -0.42885(19) -0.04045(10) 0.0515(9) Uani 1 1 d . . . . .
H49 H -0.722063 -0.430462 -0.022371 0.062 Uiso 1 1 calc R . . . .
C50 C -0.75364(17) -0.37737(18) -0.05377(9) 0.0495(9) Uani 1 1 d . . . . .
C51 C -0.8883(2) 0.00215(19) -0.11438(10) 0.0567(10) Uani 1 1 d . . . . .
C52 C -0.8378(2) -0.03922(19) -0.10724(9) 0.0548(10) Uani 1 1 d . . . . .
C53 C -0.8392(2) -0.09905(19) -0.10658(9) 0.0544(10) Uani 1 1 d . . . . .
H53 H -0.872474 -0.118966 -0.111968 0.065 Uiso 1 1 calc R . . . .
C54 C -0.7897(2) -0.1288(2) -0.09765(11) 0.0626(12) Uani 1 1 d . . . . .
C55 C -0.7409(2) -0.0974(2) -0.09049(13) 0.0747(14) Uani 1 1 d . . . . .
H55 H -0.707296 -0.117150 -0.085472 0.090 Uiso 1 1 calc R . . . .
C56 C -0.7401(2) -0.0365(2) -0.09052(13) 0.0767(15) Uani 1 1 d . . . . .
H56 H -0.707095 -0.016267 -0.085038 0.092 Uiso 1 1 calc R . . . .
C57 C -0.7897(2) -0.0080(2) -0.09895(11) 0.0660(12) Uani 1 1 d . . . . .
C58 C -0.8032(3) 0.0533(2) -0.09933(12) 0.0784(16) Uani 1 1 d . . . . .
C59 C -0.7695(3) 0.1022(3) -0.09170(16) 0.098(2) Uani 1 1 d . . . . .
H59 H -0.731088 0.098818 -0.086000 0.118 Uiso 1 1 calc R . . . .
C60 C -0.7965(6) 0.1548(4) -0.0931(2) 0.135(4) Uani 1 1 d . . . . .
H60 H -0.775964 0.187194 -0.086940 0.162 Uiso 1 1 calc R . . . .
C61 C -0.8513(4) 0.1624(3) -0.10309(18) 0.109(2) Uani 1 1 d . . . . .
H61 H -0.865990 0.199545 -0.105095 0.131 Uiso 1 1 calc R . . . .
C62 C -0.8856(3) 0.1155(2) -0.11030(13) 0.0863(17) Uani 1 1 d . . . . .
H62 H -0.923654 0.120252 -0.116354 0.104 Uiso 1 1 calc R . . . .
C63 C -0.8605(3) 0.0598(2) -0.10812(10) 0.0674(13) Uani 1 1 d . . . . .
C64 C -0.91225(18) -0.00473(17) -0.14664(9) 0.0482(9) Uani 1 1 d . . . . .
C65 C -0.88532(18) 0.00610(16) -0.17305(9) 0.0473(9) Uani 1 1 d . . . . .
H65 H -0.847345 0.019019 -0.173359 0.057 Uiso 1 1 calc R . . . .
C66 C -0.91584(16) -0.00256(16) -0.20006(9) 0.0469(9) Uani 1 1 d . . . . .
C67 C -0.97316(17) -0.02194(19) -0.19977(11) 0.0553(10) Uani 1 1 d . . . . .
H67 H -0.992974 -0.027827 -0.217651 0.066 Uiso 1 1 calc R . . . .
C68 C -1.00076(19) -0.03253(19) -0.17150(11) 0.0575(11) Uani 1 1 d . . . . .
H68 H -1.038780 -0.045261 -0.170789 0.069 Uiso 1 1 calc R . . . .
C69 C -0.9699(2) -0.02352(19) -0.14527(11) 0.0571(10) Uani 1 1 d . . . . .
C70 C -0.9863(2) -0.0276(2) -0.11355(13) 0.0733(14) Uani 1 1 d . . . . .
C71 C -1.0390(3) -0.0425(3) -0.09981(17) 0.103(2) Uani 1 1 d . . . . .
H71 H -1.070851 -0.050668 -0.111762 0.124 Uiso 1 1 calc R . . . .
C72 C -1.0442(4) -0.0450(4) -0.07002(19) 0.123(3) Uani 1 1 d . . . . .
H72 H -1.078741 -0.057334 -0.061564 0.148 Uiso 1 1 calc R . . . .
C73 C -0.9964(4) -0.0286(5) -0.05062(19) 0.144(4) Uani 1 1 d . . . . .
H73 H -0.999388 -0.029360 -0.029818 0.173 Uiso 1 1 calc R . . . .
C74 C -0.9463(3) -0.0119(4) -0.06511(15) 0.102(2) Uani 1 1 d . . . . .
H74 H -0.915072 -0.000609 -0.053360 0.123 Uiso 1 1 calc R . . . .
C75 C -0.9398(2) -0.0109(2) -0.09532(11) 0.0680(12) Uani 1 1 d . . . . .
C76 C -0.78702(15) -0.05308(16) -0.29160(9) 0.0437(8) Uani 1 1 d . . . . .
C77 C -0.82824(15) -0.01671(16) -0.27175(9) 0.0431(8) Uani 1 1 d . . . . .
C78 C -0.85267(15) -0.03016(16) -0.24446(9) 0.0425(8) Uani 1 1 d . . . . .
H78 H -0.844845 -0.065530 -0.235501 0.051 Uiso 1 1 calc R . . . .
C79 C -0.88861(16) 0.00857(16) -0.23042(9) 0.0430(8) Uani 1 1 d . . . . .
C80 C -0.89850(19) 0.06305(17) -0.24422(10) 0.0513(10) Uani 1 1 d . . . . .
H80 H -0.921436 0.090066 -0.234433 0.062 Uiso 1 1 calc R . . . .
C81 C -0.87512(18) 0.07674(17) -0.27153(10) 0.0501(9) Uani 1 1 d . . . . .
H81 H -0.883304 0.111817 -0.280715 0.060 Uiso 1 1 calc R . . . .
C82 C -0.83884(16) 0.03683(17) -0.28517(9) 0.0471(9) Uani 1 1 d . . . . .
C83 C -0.80858(18) 0.03924(19) -0.31389(10) 0.0528(10) Uani 1 1 d . . . . .
C84 C -0.8050(3) 0.0826(2) -0.33526(12) 0.0757(14) Uani 1 1 d . . . . .
H84 H -0.824100 0.117378 -0.332188 0.091 Uiso 1 1 calc R . . . .
C85 C -0.7726(3) 0.0742(3) -0.36143(14) 0.0877(17) Uani 1 1 d . . . . .
H85 H -0.769831 0.103240 -0.375771 0.105 Uiso 1 1 calc R . . . .
C86 C -0.7443(3) 0.0209(3) -0.36566(13) 0.0911(19) Uani 1 1 d . . . . .
H86 H -0.722959 0.014912 -0.383037 0.109 Uiso 1 1 calc R . . . .
C87 C -0.7478(2) -0.0233(2) -0.34418(11) 0.0673(12) Uani 1 1 d . . . . .
H87 H -0.729553 -0.058529 -0.347260 0.081 Uiso 1 1 calc R . . . .
C88 C -0.77887(18) -0.01307(18) -0.31854(10) 0.0519(9) Uani 1 1 d . . . . .
C89 C -0.72992(16) -0.06656(17) -0.27563(9) 0.0464(9) Uani 1 1 d . . . . .
C90 C -0.68907(17) -0.02960(18) -0.26585(9) 0.0482(9) Uani 1 1 d . . . . .
H90 H -0.694595 0.010012 -0.267445 0.058 Uiso 1 1 calc R . . . .
C91 C -0.63776(18) -0.0518(2) -0.25316(11) 0.0575(10) Uani 1 1 d . . . . .
C92 C -0.6310(2) -0.1118(2) -0.25062(16) 0.0819(17) Uani 1 1 d . . . . .
H92 H -0.597538 -0.126725 -0.242140 0.098 Uiso 1 1 calc R . . . .
C93 C -0.6739(2) -0.1492(2) -0.26066(15) 0.0745(15) Uani 1 1 d . . . . .
H93 H -0.669293 -0.188809 -0.258607 0.089 Uiso 1 1 calc R . . . .
C94 C -0.72370(17) -0.12710(19) -0.27376(12) 0.0606(12) Uani 1 1 d . . . . .
C95 C -0.77341(19) -0.15499(18) -0.28792(11) 0.0567(10) Uani 1 1 d . . . . .
C96 C -0.78648(19) -0.21372(19) -0.29105(14) 0.0707(14) Uani 1 1 d . . . . .
H96 H -0.762844 -0.242070 -0.282885 0.085 Uiso 1 1 calc R . . . .
C97 C -0.8364(2) -0.2279(2) -0.30692(13) 0.0687(13) Uani 1 1 d . . . . .
H97 H -0.845867 -0.266463 -0.309983 0.082 Uiso 1 1 calc R . . . .
C98 C -0.87130(18) -0.18564(18) -0.31796(9) 0.0504(9) Uani 1 1 d . . . . .
H98 H -0.904655 -0.196216 -0.328165 0.061 Uiso 1 1 calc R . . . .
C99 C -0.85930(17) -0.1287(2) -0.31463(10) 0.0526(10) Uani 1 1 d . . . . .
H99 H -0.883578 -0.100870 -0.322734 0.063 Uiso 1 1 calc R . . . .
C100 C -0.80964(16) -0.11271(17) -0.29874(9) 0.0474(9) Uani 1 1 d . . . . .
C101 C -0.42488(16) -0.01014(17) -0.23489(10) 0.0487(9) Uani 1 1 d . . . . .
C102 C -0.48949(16) 0.00188(18) -0.23369(9) 0.0491(9) Uani 1 1 d . . . . .
C103 C -0.53336(16) -0.03178(17) -0.24562(10) 0.0490(9) Uani 1 1 d . . . . .
H103 H -0.524665 -0.065914 -0.255600 0.059 Uiso 1 1 calc R . . . .
C104 C -0.59170(17) -0.01377(18) -0.24248(10) 0.0535(10) Uani 1 1 d . . . . .
C105 C -0.60116(17) 0.0387(2) -0.22827(10) 0.0549(10) Uani 1 1 d . . . . .
H105 H -0.638963 0.051728 -0.226605 0.066 Uiso 1 1 calc R . . . .
C106 C -0.55833(18) 0.0723(2) -0.21660(10) 0.0568(10) Uani 1 1 d . . . . .
H106 H -0.567001 0.106844 -0.207025 0.068 Uiso 1 1 calc R . . . .
C107 C -0.50078(17) 0.05362(19) -0.21932(10) 0.0519(9) Uani 1 1 d . . . . .
C108 C -0.44587(18) 0.07821(19) -0.20840(10) 0.0538(10) Uani 1 1 d . . . . .
C109 C -0.4349(2) 0.1233(2) -0.18878(11) 0.0684(13) Uani 1 1 d . . . . .
H109 H -0.464934 0.146248 -0.181765 0.082 Uiso 1 1 calc R . . . .
C110 C -0.3789(2) 0.1339(3) -0.17977(11) 0.0746(14) Uani 1 1 d . . . . .
H110 H -0.371348 0.165364 -0.167441 0.090 Uiso 1 1 calc R . . . .
C111 C -0.3337(2) 0.0986(3) -0.18873(11) 0.0689(13) Uani 1 1 d . . . . .
H111 H -0.296568 0.105368 -0.181693 0.083 Uiso 1 1 calc R . . . .
C112 C -0.34427(18) 0.0526(2) -0.20838(10) 0.0565(10) Uani 1 1 d . . . . .
H112 H -0.314196 0.029535 -0.215218 0.068 Uiso 1 1 calc R . . . .
C113 C -0.40156(17) 0.0421(2) -0.21758(9) 0.0499(9) Uani 1 1 d . . . . .
C114 C -0.40875(17) -0.0654(2) -0.21779(10) 0.0532(10) Uani 1 1 d . . . . .
C115 C -0.41371(17) -0.0749(2) -0.18775(11) 0.0547(10) Uani 1 1 d . . . . .
H115 H -0.432002 -0.047711 -0.175709 0.066 Uiso 1 1 calc R . . . .
C116 C -0.39140(18) -0.1255(2) -0.17482(11) 0.0563(10) Uani 1 1 d . . . . .
C117 C -0.3678(2) -0.1672(2) -0.19493(12) 0.0638(12) Uani 1 1 d . . . . .
H117 H -0.355351 -0.202380 -0.187273 0.077 Uiso 1 1 calc R . . . .
C118 C -0.3629(2) -0.1571(2) -0.22555(13) 0.0665(12) Uani 1 1 d . . . . .
H118 H -0.346873 -0.184810 -0.238134 0.080 Uiso 1 1 calc R . . . .
C119 C -0.38245(18) -0.10472(19) -0.23707(11) 0.0554(10) Uani 1 1 d . . . . .
C120 C -0.37917(17) -0.07909(19) -0.26687(11) 0.0561(10) Uani 1 1 d . . . . .
C121 C -0.3564(2) -0.1005(2) -0.29369(11) 0.0676(12) Uani 1 1 d . . . . .
H121 H -0.340571 -0.137346 -0.294318 0.081 Uiso 1 1 calc R . . . .
C122 C -0.3573(2) -0.0678(2) -0.31854(12) 0.0714(13) Uani 1 1 d . . . . .
H122 H -0.342051 -0.081997 -0.336362 0.086 Uiso 1 1 calc R . . . .
C123 C -0.3810(2) -0.0126(2) -0.31772(11) 0.0635(12) Uani 1 1 d . . . . .
H123 H -0.382078 0.009196 -0.335213 0.076 Uiso 1 1 calc R . . . .
C124 C -0.40305(19) 0.0104(2) -0.29155(10) 0.0563(10) Uani 1 1 d . . . . .
H124 H -0.418077 0.047594 -0.291225 0.068 Uiso 1 1 calc R . . . .
C125 C -0.40228(17) -0.02327(19) -0.26557(10) 0.0515(9) Uani 1 1 d . . . . .
C126 C -0.0975(4) -0.8465(4) -0.01166(17) 0.195(5) Uani 1 1 d D U . . .
C127 C -0.1340(3) -0.8256(3) -0.0339(2) 0.180(5) Uani 1 1 d DG U . . .
H127 H -0.167784 -0.806410 -0.028670 0.216 Uiso 1 1 calc R . . . .
C128 C -0.1201(5) -0.8335(5) -0.0640(2) 0.296(12) Uani 1 1 d G U . . .
H128 H -0.144488 -0.819502 -0.078835 0.355 Uiso 1 1 calc R . . . .
C129 C -0.0696(6) -0.8622(5) -0.07177(16) 0.236(9) Uani 1 1 d G U . . .
H129 H -0.060284 -0.867415 -0.091880 0.283 Uiso 1 1 calc R . . . .
C130 C -0.0331(5) -0.8830(5) -0.0495(2) 0.253(9) Uani 1 1 d G U . . .
H130 H 0.000625 -0.902237 -0.054760 0.304 Uiso 1 1 calc R . . . .
C131 C -0.0471(4) -0.8752(5) -0.01948(19) 0.235(8) Uani 1 1 d DG U . . .
H131 H -0.022670 -0.889146 -0.004595 0.282 Uiso 1 1 calc R . . . .
C132 C -0.1159(7) -0.8434(8) 0.0206(2) 0.242(8) Uani 1 1 d D U . . .
H13A H -0.086125 -0.859457 0.033108 0.363 Uiso 1 1 calc R . . . .
H13B H -0.122286 -0.803907 0.026140 0.363 Uiso 1 1 calc R . . . .
H13C H -0.150843 -0.864964 0.023321 0.363 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.513(6) . ?
C1 C13 1.521(7) . ?
C1 C14 1.524(6) . ?
C1 C25 1.561(7) . ?
C2 C3 1.383(7) . ?
C2 C7 1.405(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(6) . ?
C4 C5 1.404(7) . ?
C4 C29 1.511(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.409(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.361(7) . ?
C7 C8 1.492(6) . ?
C8 C9 1.410(8) . ?
C8 C13 1.378(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.402(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.363(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.353(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.400(6) . ?
C14 C15 1.384(7) . ?
C14 C19 1.391(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(7) . ?
C16 C17 1.424(7) . ?
C16 C116 1.474(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.422(7) . ?
C19 C20 1.454(7) . ?
C20 C21 1.396(8) . ?
C20 C25 1.389(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.355(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.411(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.412(7) . ?
C26 C27 1.537(5) . ?
C26 C38 1.544(6) . ?
C26 C39 1.524(5) . ?
C26 C50 1.527(6) . ?
C27 C28 1.400(6) . ?
C27 C32 1.405(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.403(6) . ?
C29 C30 1.382(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(6) . ?
C32 C33 1.448(6) . ?
C33 C34 1.401(7) . ?
C33 C38 1.404(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.395(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.379(7) . ?
C39 C40 1.386(6) . ?
C39 C44 1.404(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.398(6) . ?
C41 C42 1.388(7) . ?
C41 C54 1.508(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.367(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.376(6) . ?
C44 C45 1.483(6) . ?
C45 C46 1.386(7) . ?
C45 C50 1.411(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.413(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.393(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.395(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.360(6) . ?
C51 C52 1.547(7) . ?
C51 C63 1.511(7) . ?
C51 C64 1.549(6) . ?
C51 C75 1.496(7) . ?
C52 C53 1.388(6) . ?
C52 C57 1.380(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.396(6) . ?
C54 C55 1.383(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.411(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.379(8) . ?
C57 C58 1.454(8) . ?
C58 C59 1.420(8) . ?
C58 C63 1.391(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.371(13) . ?
C60 H60 0.9300 . ?
C60 C61 1.358(13) . ?
C61 H61 0.9300 . ?
C61 C62 1.386(10) . ?
C62 H62 0.9300 . ?
C62 C63 1.418(8) . ?
C64 C65 1.356(6) . ?
C64 C69 1.408(6) . ?
C65 H65 0.9300 . ?
C65 C66 1.410(6) . ?
C66 C67 1.403(6) . ?
C66 C79 1.515(6) . ?
C67 H67 0.9300 . ?
C67 C68 1.434(7) . ?
C68 H68 0.9300 . ?
C68 C69 1.386(7) . ?
C69 C70 1.466(7) . ?
C70 C71 1.409(8) . ?
C70 C75 1.405(8) . ?
C71 H71 0.9300 . ?
C71 C72 1.334(11) . ?
C72 H72 0.9300 . ?
C72 C73 1.455(13) . ?
C73 H73 0.9300 . ?
C73 C74 1.386(11) . ?
C74 H74 0.9300 . ?
C74 C75 1.355(8) . ?
C76 C77 1.551(5) . ?
C76 C88 1.529(6) . ?
C76 C89 1.535(5) . ?
C76 C100 1.512(5) . ?
C77 C78 1.377(6) . ?
C77 C82 1.399(6) . ?
C78 H78 0.9300 . ?
C78 C79 1.376(5) . ?
C79 C80 1.423(5) . ?
C80 H80 0.9300 . ?
C80 C81 1.370(6) . ?
C81 H81 0.9300 . ?
C81 C82 1.390(6) . ?
C82 C83 1.461(6) . ?
C83 C84 1.388(7) . ?
C83 C88 1.410(6) . ?
C84 H84 0.9300 . ?
C84 C85 1.400(8) . ?
C85 H85 0.9300 . ?
C85 C86 1.412(9) . ?
C86 H86 0.9300 . ?
C86 C87 1.405(8) . ?
C87 H87 0.9300 . ?
C87 C88 1.371(7) . ?
C89 C90 1.349(6) . ?
C89 C94 1.413(6) . ?
C90 H90 0.9300 . ?
C90 C91 1.414(6) . ?
C91 C92 1.404(7) . ?
C91 C104 1.464(6) . ?
C92 H92 0.9300 . ?
C92 C93 1.393(7) . ?
C93 H93 0.9300 . ?
C93 C94 1.391(6) . ?
C94 C95 1.464(6) . ?
C95 C96 1.402(6) . ?
C95 C100 1.378(6) . ?
C96 H96 0.9300 . ?
C96 C97 1.395(7) . ?
C97 H97 0.9300 . ?
C97 C98 1.363(7) . ?
C98 H98 0.9300 . ?
C98 C99 1.356(6) . ?
C99 H99 0.9300 . ?
C99 C100 1.402(6) . ?
C101 C102 1.524(5) . ?
C101 C113 1.534(6) . ?
C101 C114 1.536(6) . ?
C101 C125 1.495(6) . ?
C102 C103 1.388(6) . ?
C102 C107 1.385(6) . ?
C103 H103 0.9300 . ?
C103 C104 1.422(6) . ?
C104 C105 1.389(6) . ?
C105 H105 0.9300 . ?
C105 C106 1.365(6) . ?
C106 H106 0.9300 . ?
C106 C107 1.408(6) . ?
C107 C108 1.477(6) . ?
C108 C109 1.387(7) . ?
C108 C113 1.387(6) . ?
C109 H109 0.9300 . ?
C109 C110 1.379(7) . ?
C110 H110 0.9300 . ?
C110 C111 1.389(8) . ?
C111 H111 0.9300 . ?
C111 C112 1.401(7) . ?
C112 H112 0.9300 . ?
C112 C113 1.411(6) . ?
C114 C115 1.362(6) . ?
C114 C119 1.394(7) . ?
C115 H115 0.9300 . ?
C115 C116 1.405(6) . ?
C116 C117 1.428(7) . ?
C117 H117 0.9300 . ?
C117 C118 1.389(8) . ?
C118 H118 0.9300 . ?
C118 C119 1.394(6) . ?
C119 C120 1.457(7) . ?
C120 C121 1.398(7) . ?
C120 C125 1.402(6) . ?
C121 H121 0.9300 . ?
C121 C122 1.342(7) . ?
C122 H122 0.9300 . ?
C122 C123 1.392(8) . ?
C123 H123 0.9300 . ?
C123 C124 1.381(7) . ?
C124 H124 0.9300 . ?
C124 C125 1.397(6) . ?
C126 C127 1.3900 . ?
C126 C131 1.3900 . ?
C126 C132 1.503(4) . ?
C127 H127 0.9300 . ?
C127 C128 1.3900 . ?
C128 H128 0.9300 . ?
C128 C129 1.3900 . ?
C129 H129 0.9300 . ?
C129 C130 1.3900 . ?
C130 H130 0.9300 . ?
C130 C131 1.3900 . ?
C131 H131 0.9300 . ?
C132 H13A 0.9600 . ?
C132 H13B 0.9600 . ?
C132 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C13 102.6(4) . . ?
C2 C1 C14 114.6(4) . . ?
C2 C1 C25 112.2(4) . . ?
C13 C1 C14 110.8(4) . . ?
C13 C1 C25 117.4(4) . . ?
C14 C1 C25 99.7(4) . . ?
C3 C2 C1 129.7(5) . . ?
C3 C2 C7 119.6(4) . . ?
C7 C2 C1 110.6(4) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 C29 120.0(4) . . ?
C5 C4 C29 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.1(5) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C8 106.9(4) . . ?
C6 C7 C2 121.8(4) . . ?
C6 C7 C8 131.2(5) . . ?
C9 C8 C7 130.3(5) . . ?
C13 C8 C7 109.7(5) . . ?
C13 C8 C9 120.0(5) . . ?
C8 C9 H9 121.9 . . ?
C10 C9 C8 116.2(6) . . ?
C10 C9 H9 121.9 . . ?
C9 C10 H10 118.3 . . ?
C11 C10 C9 123.4(6) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(6) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C1 109.9(4) . . ?
C8 C13 C12 121.2(5) . . ?
C12 C13 C1 128.9(5) . . ?
C15 C14 C1 127.2(5) . . ?
C15 C14 C19 122.0(4) . . ?
C19 C14 C1 110.6(4) . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.7(5) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 C17 119.4(4) . . ?
C15 C16 C116 122.5(5) . . ?
C17 C16 C116 117.7(4) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.2(4) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 121.3 . . ?
C17 C18 C19 117.4(5) . . ?
C19 C18 H18 121.3 . . ?
C14 C19 C18 120.1(4) . . ?
C14 C19 C20 110.7(4) . . ?
C18 C19 C20 129.2(5) . . ?
C21 C20 C19 131.6(5) . . ?
C25 C20 C19 107.2(5) . . ?
C25 C20 C21 121.0(5) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 118.9(6) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(6) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(5) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.6(5) . . ?
C25 C24 H24 121.2 . . ?
C20 C25 C1 111.7(4) . . ?
C20 C25 C24 120.3(5) . . ?
C24 C25 C1 127.9(5) . . ?
C27 C26 C38 100.5(3) . . ?
C39 C26 C27 114.3(3) . . ?
C39 C26 C38 112.9(3) . . ?
C39 C26 C50 101.9(3) . . ?
C50 C26 C27 116.2(3) . . ?
C50 C26 C38 111.6(3) . . ?
C28 C27 C26 128.3(4) . . ?
C28 C27 C32 121.0(4) . . ?
C32 C27 C26 110.6(4) . . ?
C27 C28 H28 121.3 . . ?
C27 C28 C29 117.5(4) . . ?
C29 C28 H28 121.3 . . ?
C28 C29 C4 120.6(4) . . ?
C30 C29 C4 117.9(4) . . ?
C30 C29 C28 121.5(4) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(4) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.0(4) . . ?
C32 C31 H31 120.5 . . ?
C27 C32 C33 109.3(4) . . ?
C31 C32 C27 120.0(4) . . ?
C31 C32 C33 130.7(4) . . ?
C34 C33 C32 131.7(5) . . ?
C34 C33 C38 119.2(5) . . ?
C38 C33 C32 109.0(4) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(5) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(5) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(6) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.1(5) . . ?
C38 C37 H37 120.4 . . ?
C33 C38 C26 110.6(4) . . ?
C37 C38 C26 128.1(4) . . ?
C37 C38 C33 121.2(4) . . ?
C40 C39 C26 128.2(4) . . ?
C40 C39 C44 120.1(4) . . ?
C44 C39 C26 111.6(4) . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.4(4) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C54 119.5(4) . . ?
C42 C41 C40 118.8(4) . . ?
C42 C41 C54 121.6(4) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.2(4) . . ?
C43 C42 H42 118.9 . . ?
C42 C43 H43 120.4 . . ?
C42 C43 C44 119.1(5) . . ?
C44 C43 H43 120.4 . . ?
C39 C44 C45 107.1(4) . . ?
C43 C44 C39 120.2(4) . . ?
C43 C44 C45 132.6(4) . . ?
C46 C45 C44 130.5(4) . . ?
C46 C45 C50 119.8(4) . . ?
C50 C45 C44 109.6(4) . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.6(4) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 120.8 . . ?
C48 C47 C46 118.4(4) . . ?
C48 C47 H47 120.8 . . ?
C47 C48 H48 118.9 . . ?
C47 C48 C49 122.3(4) . . ?
C49 C48 H48 118.9 . . ?
C48 C49 H49 120.8 . . ?
C50 C49 C48 118.4(4) . . ?
C50 C49 H49 120.8 . . ?
C45 C50 C26 109.6(4) . . ?
C49 C50 C26 128.9(4) . . ?
C49 C50 C45 121.5(4) . . ?
C52 C51 C64 113.4(3) . . ?
C63 C51 C52 100.8(4) . . ?
C63 C51 C64 114.6(4) . . ?
C75 C51 C52 111.2(4) . . ?
C75 C51 C63 114.6(4) . . ?
C75 C51 C64 102.8(4) . . ?
C53 C52 C51 127.3(4) . . ?
C57 C52 C51 110.0(4) . . ?
C57 C52 C53 122.5(5) . . ?
C52 C53 H53 120.7 . . ?
C52 C53 C54 118.7(4) . . ?
C54 C53 H53 120.7 . . ?
C53 C54 C41 120.5(4) . . ?
C55 C54 C41 120.8(4) . . ?
C55 C54 C53 118.7(4) . . ?
C54 C55 H55 118.8 . . ?
C54 C55 C56 122.4(5) . . ?
C56 C55 H55 118.8 . . ?
C55 C56 H56 121.0 . . ?
C57 C56 C55 118.0(5) . . ?
C57 C56 H56 121.0 . . ?
C52 C57 C58 109.5(5) . . ?
C56 C57 C52 119.7(5) . . ?
C56 C57 C58 130.6(5) . . ?
C59 C58 C57 131.3(6) . . ?
C63 C58 C57 108.4(4) . . ?
C63 C58 C59 120.3(6) . . ?
C58 C59 H59 121.7 . . ?
C60 C59 C58 116.7(8) . . ?
C60 C59 H59 121.7 . . ?
C59 C60 H60 118.1 . . ?
C61 C60 C59 123.8(7) . . ?
C61 C60 H60 118.1 . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.7(8) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 121.2 . . ?
C61 C62 C63 117.6(7) . . ?
C63 C62 H62 121.2 . . ?
C58 C63 C51 111.3(4) . . ?
C58 C63 C62 120.7(5) . . ?
C62 C63 C51 128.0(5) . . ?
C65 C64 C51 128.5(4) . . ?
C65 C64 C69 122.2(4) . . ?
C69 C64 C51 109.3(4) . . ?
C64 C65 H65 120.5 . . ?
C64 C65 C66 118.9(4) . . ?
C66 C65 H65 120.5 . . ?
C65 C66 C79 121.9(3) . . ?
C67 C66 C65 120.9(4) . . ?
C67 C66 C79 117.2(4) . . ?
C66 C67 H67 120.5 . . ?
C66 C67 C68 119.1(4) . . ?
C68 C67 H67 120.5 . . ?
C67 C68 H68 120.5 . . ?
C69 C68 C67 119.0(4) . . ?
C69 C68 H68 120.5 . . ?
C64 C69 C70 107.9(4) . . ?
C68 C69 C64 120.0(4) . . ?
C68 C69 C70 132.0(4) . . ?
C71 C70 C69 131.2(6) . . ?
C75 C70 C69 109.9(4) . . ?
C75 C70 C71 118.8(6) . . ?
C70 C71 H71 119.3 . . ?
C72 C71 C70 121.4(8) . . ?
C72 C71 H71 119.3 . . ?
C71 C72 H72 119.6 . . ?
C71 C72 C73 120.7(7) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 H73 122.1 . . ?
C74 C73 C72 115.8(7) . . ?
C74 C73 H73 122.1 . . ?
C73 C74 H74 118.0 . . ?
C75 C74 C73 124.1(8) . . ?
C75 C74 H74 118.0 . . ?
C70 C75 C51 109.9(4) . . ?
C74 C75 C51 131.0(6) . . ?
C74 C75 C70 119.1(6) . . ?
C88 C76 C77 101.2(3) . . ?
C88 C76 C89 112.4(3) . . ?
C89 C76 C77 112.2(3) . . ?
C100 C76 C77 113.8(3) . . ?
C100 C76 C88 115.6(3) . . ?
C100 C76 C89 102.2(3) . . ?
C78 C77 C76 129.3(3) . . ?
C78 C77 C82 120.4(4) . . ?
C82 C77 C76 110.3(3) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 C77 120.2(3) . . ?
C79 C78 H78 119.9 . . ?
C78 C79 C66 123.2(3) . . ?
C78 C79 C80 118.7(4) . . ?
C80 C79 C66 118.0(3) . . ?
C79 C80 H80 119.1 . . ?
C81 C80 C79 121.7(4) . . ?
C81 C80 H80 119.1 . . ?
C80 C81 H81 120.9 . . ?
C80 C81 C82 118.3(4) . . ?
C82 C81 H81 120.9 . . ?
C77 C82 C83 108.9(4) . . ?
C81 C82 C77 120.6(4) . . ?
C81 C82 C83 130.4(4) . . ?
C84 C83 C82 131.2(5) . . ?
C84 C83 C88 119.5(4) . . ?
C88 C83 C82 109.3(4) . . ?
C83 C84 H84 119.9 . . ?
C83 C84 C85 120.2(6) . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 120.6 . . ?
C84 C85 C86 118.8(6) . . ?
C86 C85 H85 120.6 . . ?
C85 C86 H86 119.3 . . ?
C87 C86 C85 121.4(5) . . ?
C87 C86 H86 119.3 . . ?
C86 C87 H87 120.9 . . ?
C88 C87 C86 118.2(5) . . ?
C88 C87 H87 120.9 . . ?
C83 C88 C76 110.2(4) . . ?
C87 C88 C76 127.9(4) . . ?
C87 C88 C83 121.9(4) . . ?
C90 C89 C76 128.7(4) . . ?
C90 C89 C94 122.7(4) . . ?
C94 C89 C76 108.5(3) . . ?
C89 C90 H90 120.4 . . ?
C89 C90 C91 119.3(4) . . ?
C91 C90 H90 120.4 . . ?
C90 C91 C104 121.7(4) . . ?
C92 C91 C90 119.1(4) . . ?
C92 C91 C104 119.3(4) . . ?
C91 C92 H92 119.6 . . ?
C93 C92 C91 120.7(4) . . ?
C93 C92 H92 119.6 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 C92 119.9(4) . . ?
C94 C93 H93 120.0 . . ?
C89 C94 C95 109.4(4) . . ?
C93 C94 C89 118.3(4) . . ?
C93 C94 C95 132.2(4) . . ?
C96 C95 C94 129.9(4) . . ?
C100 C95 C94 108.5(4) . . ?
C100 C95 C96 121.6(4) . . ?
C95 C96 H96 121.3 . . ?
C97 C96 C95 117.3(4) . . ?
C97 C96 H96 121.3 . . ?
C96 C97 H97 119.8 . . ?
C98 C97 C96 120.4(4) . . ?
C98 C97 H97 119.8 . . ?
C97 C98 H98 118.7 . . ?
C99 C98 C97 122.6(4) . . ?
C99 C98 H98 118.7 . . ?
C98 C99 H99 120.6 . . ?
C98 C99 C100 118.8(4) . . ?
C100 C99 H99 120.6 . . ?
C95 C100 C76 111.4(3) . . ?
C95 C100 C99 119.3(4) . . ?
C99 C100 C76 129.3(4) . . ?
C102 C101 C113 100.6(3) . . ?
C102 C101 C114 112.0(3) . . ?
C113 C101 C114 108.8(3) . . ?
C125 C101 C102 114.4(3) . . ?
C125 C101 C113 119.8(3) . . ?
C125 C101 C114 101.4(3) . . ?
C103 C102 C101 127.2(4) . . ?
C107 C102 C101 111.1(3) . . ?
C107 C102 C103 121.7(4) . . ?
C102 C103 H103 120.2 . . ?
C102 C103 C104 119.6(4) . . ?
C104 C103 H103 120.2 . . ?
C103 C104 C91 119.0(4) . . ?
C105 C104 C91 124.1(4) . . ?
C105 C104 C103 116.9(4) . . ?
C104 C105 H105 118.0 . . ?
C106 C105 C104 124.0(4) . . ?
C106 C105 H105 118.0 . . ?
C105 C106 H106 120.6 . . ?
C105 C106 C107 118.8(4) . . ?
C107 C106 H106 120.6 . . ?
C102 C107 C106 119.0(4) . . ?
C102 C107 C108 108.9(3) . . ?
C106 C107 C108 132.1(4) . . ?
C109 C108 C107 131.1(4) . . ?
C113 C108 C107 108.0(4) . . ?
C113 C108 C109 120.4(4) . . ?
C108 C109 H109 120.3 . . ?
C110 C109 C108 119.3(5) . . ?
C110 C109 H109 120.3 . . ?
C109 C110 H110 119.3 . . ?
C109 C110 C111 121.4(5) . . ?
C111 C110 H110 119.3 . . ?
C110 C111 H111 120.1 . . ?
C110 C111 C112 119.8(4) . . ?
C112 C111 H111 120.1 . . ?
C111 C112 H112 120.7 . . ?
C111 C112 C113 118.5(4) . . ?
C113 C112 H112 120.7 . . ?
C108 C113 C101 111.3(3) . . ?
C108 C113 C112 120.5(4) . . ?
C112 C113 C101 127.9(4) . . ?
C115 C114 C101 127.0(4) . . ?
C115 C114 C119 122.5(4) . . ?
C119 C114 C101 110.3(4) . . ?
C114 C115 H115 119.8 . . ?
C114 C115 C116 120.5(5) . . ?
C116 C115 H115 119.8 . . ?
C115 C116 C16 122.1(4) . . ?
C115 C116 C117 116.7(4) . . ?
C117 C116 C16 121.1(4) . . ?
C116 C117 H117 118.9 . . ?
C118 C117 C116 122.3(4) . . ?
C118 C117 H117 118.9 . . ?
C117 C118 H118 120.6 . . ?
C117 C118 C119 118.8(5) . . ?
C119 C118 H118 120.6 . . ?
C114 C119 C118 119.0(4) . . ?
C114 C119 C120 108.5(4) . . ?
C118 C119 C120 132.4(5) . . ?
C121 C120 C119 130.9(4) . . ?
C121 C120 C125 120.5(5) . . ?
C125 C120 C119 108.6(4) . . ?
C120 C121 H121 120.0 . . ?
C122 C121 C120 119.9(5) . . ?
C122 C121 H121 120.0 . . ?
C121 C122 H122 119.9 . . ?
C121 C122 C123 120.2(5) . . ?
C123 C122 H122 119.9 . . ?
C122 C123 H123 119.2 . . ?
C124 C123 C122 121.6(5) . . ?
C124 C123 H123 119.2 . . ?
C123 C124 H124 120.7 . . ?
C123 C124 C125 118.6(4) . . ?
C125 C124 H124 120.7 . . ?
C120 C125 C101 111.1(4) . . ?
C124 C125 C101 129.8(4) . . ?
C124 C125 C120 119.1(4) . . ?
C127 C126 C131 120.0 . . ?
C127 C126 C132 119.7(4) . . ?
C131 C126 C132 120.0(4) . . ?
C126 C127 H127 120.0 . . ?
C126 C127 C128 120.0 . . ?
C128 C127 H127 120.0 . . ?
C127 C128 H128 120.0 . . ?
C129 C128 C127 120.0 . . ?
C129 C128 H128 120.0 . . ?
C128 C129 H129 120.0 . . ?
C128 C129 C130 120.0 . . ?
C130 C129 H129 120.0 . . ?
C129 C130 H130 120.0 . . ?
C131 C130 C129 120.0 . . ?
C131 C130 H130 120.0 . . ?
C126 C131 H131 120.0 . . ?
C130 C131 C126 120.0 . . ?
C130 C131 H131 120.0 . . ?
C126 C132 H13A 109.5 . . ?
C126 C132 H13B 109.5 . . ?
C126 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -179.0(4) . . . . ?
C1 C2 C7 C6 -179.4(4) . . . . ?
C1 C2 C7 C8 3.3(5) . . . . ?
C1 C14 C15 C16 -174.5(4) . . . . ?
C1 C14 C19 C18 178.8(4) . . . . ?
C1 C14 C19 C20 -0.4(5) . . . . ?
C2 C1 C13 C8 4.7(5) . . . . ?
C2 C1 C13 C12 -178.2(4) . . . . ?
C2 C1 C14 C15 -64.9(7) . . . . ?
C2 C1 C14 C19 119.6(5) . . . . ?
C2 C1 C25 C20 -120.6(4) . . . . ?
C2 C1 C25 C24 57.0(6) . . . . ?
C2 C3 C4 C5 -2.0(7) . . . . ?
C2 C3 C4 C29 173.8(4) . . . . ?
C2 C7 C8 C9 -179.8(5) . . . . ?
C2 C7 C8 C13 -0.1(5) . . . . ?
C3 C2 C7 C6 2.3(7) . . . . ?
C3 C2 C7 C8 -174.9(4) . . . . ?
C3 C4 C5 C6 4.2(6) . . . . ?
C3 C4 C29 C28 139.4(4) . . . . ?
C3 C4 C29 C30 -43.1(6) . . . . ?
C4 C5 C6 C7 -3.1(7) . . . . ?
C4 C29 C30 C31 -176.2(4) . . . . ?
C5 C4 C29 C28 -44.8(5) . . . . ?
C5 C4 C29 C30 132.7(4) . . . . ?
C5 C6 C7 C2 -0.2(7) . . . . ?
C5 C6 C7 C8 176.4(4) . . . . ?
C6 C7 C8 C9 3.3(9) . . . . ?
C6 C7 C8 C13 -177.1(5) . . . . ?
C7 C2 C3 C4 -1.2(7) . . . . ?
C7 C8 C9 C10 178.5(5) . . . . ?
C7 C8 C13 C1 -3.0(5) . . . . ?
C7 C8 C13 C12 179.6(4) . . . . ?
C8 C9 C10 C11 2.6(8) . . . . ?
C9 C8 C13 C1 176.7(4) . . . . ?
C9 C8 C13 C12 -0.7(7) . . . . ?
C9 C10 C11 C12 -2.3(8) . . . . ?
C10 C11 C12 C13 0.3(7) . . . . ?
C11 C12 C13 C1 -175.7(4) . . . . ?
C11 C12 C13 C8 1.1(7) . . . . ?
C13 C1 C2 C3 173.1(5) . . . . ?
C13 C1 C2 C7 -4.9(5) . . . . ?
C13 C1 C14 C15 50.6(6) . . . . ?
C13 C1 C14 C19 -124.9(5) . . . . ?
C13 C1 C25 C20 120.9(5) . . . . ?
C13 C1 C25 C24 -61.5(6) . . . . ?
C13 C8 C9 C10 -1.1(7) . . . . ?
C14 C1 C2 C3 -66.7(7) . . . . ?
C14 C1 C2 C7 115.4(5) . . . . ?
C14 C1 C13 C8 -118.1(4) . . . . ?
C14 C1 C13 C12 59.0(6) . . . . ?
C14 C1 C25 C20 1.2(5) . . . . ?
C14 C1 C25 C24 178.8(5) . . . . ?
C14 C15 C16 C17 -3.2(7) . . . . ?
C14 C15 C16 C116 169.8(4) . . . . ?
C14 C19 C20 C21 177.1(6) . . . . ?
C14 C19 C20 C25 1.1(6) . . . . ?
C15 C14 C19 C18 3.1(7) . . . . ?
C15 C14 C19 C20 -176.1(4) . . . . ?
C15 C16 C17 C18 2.5(7) . . . . ?
C15 C16 C116 C115 154.0(4) . . . . ?
C15 C16 C116 C117 -31.2(7) . . . . ?
C16 C17 C18 C19 0.9(8) . . . . ?
C16 C116 C117 C118 -170.3(4) . . . . ?
C17 C16 C116 C115 -32.9(6) . . . . ?
C17 C16 C116 C117 141.9(5) . . . . ?
C17 C18 C19 C14 -3.7(7) . . . . ?
C17 C18 C19 C20 175.3(5) . . . . ?
C18 C19 C20 C21 -1.9(9) . . . . ?
C18 C19 C20 C25 -177.9(5) . . . . ?
C19 C14 C15 C16 0.5(7) . . . . ?
C19 C20 C21 C22 179.9(6) . . . . ?
C19 C20 C25 C1 -1.4(5) . . . . ?
C19 C20 C25 C24 -179.2(4) . . . . ?
C20 C21 C22 C23 3.8(9) . . . . ?
C21 C20 C25 C1 -177.9(5) . . . . ?
C21 C20 C25 C24 4.3(8) . . . . ?
C21 C22 C23 C24 -2.8(9) . . . . ?
C22 C23 C24 C25 2.4(8) . . . . ?
C23 C24 C25 C1 179.4(5) . . . . ?
C23 C24 C25 C20 -3.1(7) . . . . ?
C25 C1 C2 C3 46.2(6) . . . . ?
C25 C1 C2 C7 -131.8(4) . . . . ?
C25 C1 C13 C8 128.3(4) . . . . ?
C25 C1 C13 C12 -54.6(6) . . . . ?
C25 C1 C14 C15 175.0(4) . . . . ?
C25 C1 C14 C19 -0.4(5) . . . . ?
C25 C20 C21 C22 -4.5(9) . . . . ?
C26 C27 C28 C29 -179.7(4) . . . . ?
C26 C27 C32 C31 -178.3(4) . . . . ?
C26 C27 C32 C33 3.3(5) . . . . ?
C26 C39 C40 C41 -176.5(4) . . . . ?
C26 C39 C44 C43 179.4(5) . . . . ?
C26 C39 C44 C45 -3.4(5) . . . . ?
C27 C26 C38 C33 0.8(4) . . . . ?
C27 C26 C38 C37 -175.6(5) . . . . ?
C27 C26 C39 C40 -52.0(6) . . . . ?
C27 C26 C39 C44 129.2(4) . . . . ?
C27 C26 C50 C45 -126.4(4) . . . . ?
C27 C26 C50 C49 55.0(6) . . . . ?
C27 C28 C29 C4 177.3(4) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C27 C32 C33 C34 174.2(5) . . . . ?
C27 C32 C33 C38 -2.7(5) . . . . ?
C28 C27 C32 C31 4.1(6) . . . . ?
C28 C27 C32 C33 -174.3(4) . . . . ?
C28 C29 C30 C31 1.2(6) . . . . ?
C29 C4 C5 C6 -171.6(4) . . . . ?
C29 C30 C31 C32 0.3(6) . . . . ?
C30 C31 C32 C27 -2.9(6) . . . . ?
C30 C31 C32 C33 175.1(4) . . . . ?
C31 C32 C33 C34 -4.0(9) . . . . ?
C31 C32 C33 C38 179.1(4) . . . . ?
C32 C27 C28 C29 -2.6(6) . . . . ?
C32 C33 C34 C35 -178.3(5) . . . . ?
C32 C33 C38 C26 1.0(5) . . . . ?
C32 C33 C38 C37 177.8(4) . . . . ?
C33 C34 C35 C36 3.8(9) . . . . ?
C34 C33 C38 C26 -176.3(4) . . . . ?
C34 C33 C38 C37 0.4(7) . . . . ?
C34 C35 C36 C37 -4.5(10) . . . . ?
C35 C36 C37 C38 3.2(9) . . . . ?
C36 C37 C38 C26 175.0(5) . . . . ?
C36 C37 C38 C33 -1.1(8) . . . . ?
C38 C26 C27 C28 174.9(4) . . . . ?
C38 C26 C27 C32 -2.5(4) . . . . ?
C38 C26 C39 C40 62.0(6) . . . . ?
C38 C26 C39 C44 -116.8(4) . . . . ?
C38 C26 C50 C45 119.2(4) . . . . ?
C38 C26 C50 C49 -59.4(5) . . . . ?
C38 C33 C34 C35 -1.7(8) . . . . ?
C39 C26 C27 C28 -64.0(5) . . . . ?
C39 C26 C27 C32 118.6(4) . . . . ?
C39 C26 C38 C33 -121.3(4) . . . . ?
C39 C26 C38 C37 62.3(6) . . . . ?
C39 C26 C50 C45 -1.5(4) . . . . ?
C39 C26 C50 C49 179.9(4) . . . . ?
C39 C40 C41 C42 -1.9(7) . . . . ?
C39 C40 C41 C54 178.1(4) . . . . ?
C39 C44 C45 C46 179.8(5) . . . . ?
C39 C44 C45 C50 2.3(5) . . . . ?
C40 C39 C44 C43 0.4(7) . . . . ?
C40 C39 C44 C45 177.7(4) . . . . ?
C40 C41 C42 C43 -1.3(9) . . . . ?
C40 C41 C54 C53 -139.9(5) . . . . ?
C40 C41 C54 C55 38.2(7) . . . . ?
C41 C42 C43 C44 4.1(9) . . . . ?
C41 C54 C55 C56 -175.1(5) . . . . ?
C42 C41 C54 C53 40.0(8) . . . . ?
C42 C41 C54 C55 -141.9(6) . . . . ?
C42 C43 C44 C39 -3.6(8) . . . . ?
C42 C43 C44 C45 -180.0(6) . . . . ?
C43 C44 C45 C46 -3.4(10) . . . . ?
C43 C44 C45 C50 179.1(6) . . . . ?
C44 C39 C40 C41 2.3(7) . . . . ?
C44 C45 C46 C47 -179.7(5) . . . . ?
C44 C45 C50 C26 -0.4(5) . . . . ?
C44 C45 C50 C49 178.3(4) . . . . ?
C45 C46 C47 C48 2.8(7) . . . . ?
C46 C45 C50 C26 -178.2(4) . . . . ?
C46 C45 C50 C49 0.5(7) . . . . ?
C46 C47 C48 C49 -1.2(7) . . . . ?
C47 C48 C49 C50 -0.7(6) . . . . ?
C48 C49 C50 C26 179.5(4) . . . . ?
C48 C49 C50 C45 1.1(6) . . . . ?
C50 C26 C27 C28 54.3(5) . . . . ?
C50 C26 C27 C32 -123.1(4) . . . . ?
C50 C26 C38 C33 124.7(4) . . . . ?
C50 C26 C38 C37 -51.8(6) . . . . ?
C50 C26 C39 C40 -178.2(4) . . . . ?
C50 C26 C39 C44 3.0(5) . . . . ?
C50 C45 C46 C47 -2.5(7) . . . . ?
C51 C52 C53 C54 -175.8(4) . . . . ?
C51 C52 C57 C56 177.7(4) . . . . ?
C51 C52 C57 C58 0.8(5) . . . . ?
C51 C64 C65 C66 -179.2(4) . . . . ?
C51 C64 C69 C68 179.7(4) . . . . ?
C51 C64 C69 C70 1.9(5) . . . . ?
C52 C51 C63 C58 0.8(5) . . . . ?
C52 C51 C63 C62 -179.2(5) . . . . ?
C52 C51 C64 C65 -65.1(6) . . . . ?
C52 C51 C64 C69 116.5(4) . . . . ?
C52 C51 C75 C70 -117.7(5) . . . . ?
C52 C51 C75 C74 58.5(8) . . . . ?
C52 C53 C54 C41 176.7(4) . . . . ?
C52 C53 C54 C55 -1.5(7) . . . . ?
C52 C57 C58 C59 177.6(6) . . . . ?
C52 C57 C58 C63 -0.3(6) . . . . ?
C53 C52 C57 C56 2.2(7) . . . . ?
C53 C52 C57 C58 -174.7(4) . . . . ?
C53 C54 C55 C56 3.1(9) . . . . ?
C54 C41 C42 C43 178.8(5) . . . . ?
C54 C55 C56 C57 -2.0(9) . . . . ?
C55 C56 C57 C52 -0.6(8) . . . . ?
C55 C56 C57 C58 175.5(6) . . . . ?
C56 C57 C58 C59 1.2(10) . . . . ?
C56 C57 C58 C63 -176.6(5) . . . . ?
C57 C52 C53 C54 -1.1(7) . . . . ?
C57 C58 C59 C60 -176.8(7) . . . . ?
C57 C58 C63 C51 -0.4(6) . . . . ?
C57 C58 C63 C62 179.7(5) . . . . ?
C58 C59 C60 C61 -4.3(13) . . . . ?
C59 C58 C63 C51 -178.5(5) . . . . ?
C59 C58 C63 C62 1.5(8) . . . . ?
C59 C60 C61 C62 5.3(14) . . . . ?
C60 C61 C62 C63 -2.6(11) . . . . ?
C61 C62 C63 C51 179.4(6) . . . . ?
C61 C62 C63 C58 -0.6(8) . . . . ?
C63 C51 C52 C53 174.2(4) . . . . ?
C63 C51 C52 C57 -1.0(5) . . . . ?
C63 C51 C64 C65 49.9(6) . . . . ?
C63 C51 C64 C69 -128.5(4) . . . . ?
C63 C51 C75 C70 128.9(5) . . . . ?
C63 C51 C75 C74 -54.9(8) . . . . ?
C63 C58 C59 C60 0.8(10) . . . . ?
C64 C51 C52 C53 -62.9(6) . . . . ?
C64 C51 C52 C57 121.9(4) . . . . ?
C64 C51 C63 C58 -121.3(5) . . . . ?
C64 C51 C63 C62 58.6(7) . . . . ?
C64 C51 C75 C70 4.0(5) . . . . ?
C64 C51 C75 C74 -179.8(6) . . . . ?
C64 C65 C66 C67 0.1(6) . . . . ?
C64 C65 C66 C79 -180.0(4) . . . . ?
C64 C69 C70 C71 177.8(6) . . . . ?
C64 C69 C70 C75 0.7(6) . . . . ?
C65 C64 C69 C68 1.2(6) . . . . ?
C65 C64 C69 C70 -176.6(4) . . . . ?
C65 C66 C67 C68 0.5(6) . . . . ?
C65 C66 C79 C78 80.9(5) . . . . ?
C65 C66 C79 C80 -95.7(4) . . . . ?
C66 C67 C68 C69 -0.2(6) . . . . ?
C66 C79 C80 C81 179.5(4) . . . . ?
C67 C66 C79 C78 -99.2(4) . . . . ?
C67 C66 C79 C80 84.2(5) . . . . ?
C67 C68 C69 C64 -0.6(6) . . . . ?
C67 C68 C69 C70 176.6(5) . . . . ?
C68 C69 C70 C71 0.4(10) . . . . ?
C68 C69 C70 C75 -176.7(5) . . . . ?
C69 C64 C65 C66 -1.0(6) . . . . ?
C69 C70 C71 C72 178.2(7) . . . . ?
C69 C70 C75 C51 -3.1(6) . . . . ?
C69 C70 C75 C74 -179.8(6) . . . . ?
C70 C71 C72 C73 4.2(14) . . . . ?
C71 C70 C75 C51 179.3(5) . . . . ?
C71 C70 C75 C74 2.7(9) . . . . ?
C71 C72 C73 C74 -1.3(15) . . . . ?
C72 C73 C74 C75 -0.9(15) . . . . ?
C73 C74 C75 C51 -175.7(8) . . . . ?
C73 C74 C75 C70 0.2(12) . . . . ?
C75 C51 C52 C53 52.4(6) . . . . ?
C75 C51 C52 C57 -122.9(4) . . . . ?
C75 C51 C63 C58 120.3(5) . . . . ?
C75 C51 C63 C62 -59.8(7) . . . . ?
C75 C51 C64 C65 174.8(4) . . . . ?
C75 C51 C64 C69 -3.6(5) . . . . ?
C75 C70 C71 C72 -4.9(11) . . . . ?
C76 C77 C78 C79 -179.8(3) . . . . ?
C76 C77 C82 C81 179.5(3) . . . . ?
C76 C77 C82 C83 1.7(4) . . . . ?
C76 C89 C90 C91 -176.3(4) . . . . ?
C76 C89 C94 C93 178.4(5) . . . . ?
C76 C89 C94 C95 0.6(5) . . . . ?
C77 C76 C88 C83 2.7(4) . . . . ?
C77 C76 C88 C87 -177.6(5) . . . . ?
C77 C76 C89 C90 -62.5(5) . . . . ?
C77 C76 C89 C94 120.8(4) . . . . ?
C77 C76 C100 C95 -119.2(4) . . . . ?
C77 C76 C100 C99 62.3(6) . . . . ?
C77 C78 C79 C66 -178.4(3) . . . . ?
C77 C78 C79 C80 -1.8(5) . . . . ?
C77 C82 C83 C84 -179.3(5) . . . . ?
C77 C82 C83 C88 0.0(4) . . . . ?
C78 C77 C82 C81 -1.4(6) . . . . ?
C78 C77 C82 C83 -179.1(3) . . . . ?
C78 C79 C80 C81 2.7(6) . . . . ?
C79 C66 C67 C68 -179.5(4) . . . . ?
C79 C80 C81 C82 -2.9(6) . . . . ?
C80 C81 C82 C77 2.2(6) . . . . ?
C80 C81 C82 C83 179.4(4) . . . . ?
C81 C82 C83 C84 3.3(8) . . . . ?
C81 C82 C83 C88 -177.4(4) . . . . ?
C82 C77 C78 C79 1.2(5) . . . . ?
C82 C83 C84 C85 -180.0(5) . . . . ?
C82 C83 C88 C76 -1.8(5) . . . . ?
C82 C83 C88 C87 178.4(4) . . . . ?
C83 C84 C85 C86 0.5(10) . . . . ?
C84 C83 C88 C76 177.6(4) . . . . ?
C84 C83 C88 C87 -2.2(7) . . . . ?
C84 C85 C86 C87 -0.4(11) . . . . ?
C85 C86 C87 C88 -1.0(10) . . . . ?
C86 C87 C88 C76 -177.5(5) . . . . ?
C86 C87 C88 C83 2.3(8) . . . . ?
C88 C76 C77 C78 178.3(4) . . . . ?
C88 C76 C77 C82 -2.7(4) . . . . ?
C88 C76 C89 C90 50.7(6) . . . . ?
C88 C76 C89 C94 -126.0(4) . . . . ?
C88 C76 C100 C95 124.3(4) . . . . ?
C88 C76 C100 C99 -54.2(5) . . . . ?
C88 C83 C84 C85 0.8(8) . . . . ?
C89 C76 C77 C78 -61.7(5) . . . . ?
C89 C76 C77 C82 117.4(4) . . . . ?
C89 C76 C88 C83 -117.2(4) . . . . ?
C89 C76 C88 C87 62.6(6) . . . . ?
C89 C76 C100 C95 1.9(4) . . . . ?
C89 C76 C100 C99 -176.6(4) . . . . ?
C89 C90 C91 C92 -1.0(7) . . . . ?
C89 C90 C91 C104 179.3(4) . . . . ?
C89 C94 C95 C96 -178.9(5) . . . . ?
C89 C94 C95 C100 0.7(6) . . . . ?
C90 C89 C94 C93 1.5(8) . . . . ?
C90 C89 C94 C95 -176.4(4) . . . . ?
C90 C91 C92 C93 0.5(9) . . . . ?
C90 C91 C104 C103 -145.4(5) . . . . ?
C90 C91 C104 C105 37.0(7) . . . . ?
C91 C92 C93 C94 0.9(10) . . . . ?
C91 C104 C105 C106 175.5(5) . . . . ?
C92 C91 C104 C103 34.9(7) . . . . ?
C92 C91 C104 C105 -142.6(6) . . . . ?
C92 C93 C94 C89 -1.9(9) . . . . ?
C92 C93 C94 C95 175.4(6) . . . . ?
C93 C94 C95 C96 3.6(10) . . . . ?
C93 C94 C95 C100 -176.8(6) . . . . ?
C94 C89 C90 C91 0.0(7) . . . . ?
C94 C95 C96 C97 -177.3(5) . . . . ?
C94 C95 C100 C76 -1.7(5) . . . . ?
C94 C95 C100 C99 177.0(4) . . . . ?
C95 C96 C97 C98 -1.9(8) . . . . ?
C96 C95 C100 C76 178.0(5) . . . . ?
C96 C95 C100 C99 -3.3(7) . . . . ?
C96 C97 C98 C99 1.1(8) . . . . ?
C97 C98 C99 C100 -1.2(7) . . . . ?
C98 C99 C100 C76 -179.2(4) . . . . ?
C98 C99 C100 C95 2.3(6) . . . . ?
C100 C76 C77 C78 53.7(5) . . . . ?
C100 C76 C77 C82 -127.3(4) . . . . ?
C100 C76 C88 C83 126.1(4) . . . . ?
C100 C76 C88 C87 -54.1(6) . . . . ?
C100 C76 C89 C90 175.2(4) . . . . ?
C100 C76 C89 C94 -1.5(4) . . . . ?
C100 C95 C96 C97 3.1(8) . . . . ?
C101 C102 C103 C104 -179.8(4) . . . . ?
C101 C102 C107 C106 178.9(4) . . . . ?
C101 C102 C107 C108 -3.2(5) . . . . ?
C101 C114 C115 C116 -173.1(4) . . . . ?
C101 C114 C119 C118 178.0(4) . . . . ?
C101 C114 C119 C120 0.4(5) . . . . ?
C102 C101 C113 C108 -0.6(4) . . . . ?
C102 C101 C113 C112 172.9(4) . . . . ?
C102 C101 C114 C115 -65.0(6) . . . . ?
C102 C101 C114 C119 120.5(4) . . . . ?
C102 C101 C125 C120 -117.9(4) . . . . ?
C102 C101 C125 C124 60.0(6) . . . . ?
C102 C103 C104 C91 -175.4(4) . . . . ?
C102 C103 C104 C105 2.3(6) . . . . ?
C102 C107 C108 C109 -167.9(5) . . . . ?
C102 C107 C108 C113 2.7(5) . . . . ?
C103 C102 C107 C106 0.4(6) . . . . ?
C103 C102 C107 C108 178.3(4) . . . . ?
C103 C104 C105 C106 -2.0(7) . . . . ?
C104 C91 C92 C93 -179.8(6) . . . . ?
C104 C105 C106 C107 0.9(7) . . . . ?
C105 C106 C107 C102 -0.1(7) . . . . ?
C105 C106 C107 C108 -177.4(5) . . . . ?
C106 C107 C108 C109 9.6(9) . . . . ?
C106 C107 C108 C113 -179.7(5) . . . . ?
C107 C102 C103 C104 -1.6(6) . . . . ?
C107 C108 C109 C110 173.2(5) . . . . ?
C107 C108 C113 C101 -1.2(5) . . . . ?
C107 C108 C113 C112 -175.2(4) . . . . ?
C108 C109 C110 C111 -3.3(9) . . . . ?
C109 C108 C113 C101 170.7(4) . . . . ?
C109 C108 C113 C112 -3.4(7) . . . . ?
C109 C110 C111 C112 2.9(8) . . . . ?
C110 C111 C112 C113 -2.6(7) . . . . ?
C111 C112 C113 C101 -170.1(4) . . . . ?
C111 C112 C113 C108 2.9(7) . . . . ?
C113 C101 C102 C103 -179.3(4) . . . . ?
C113 C101 C102 C107 2.4(4) . . . . ?
C113 C101 C114 C115 45.4(5) . . . . ?
C113 C101 C114 C119 -129.2(4) . . . . ?
C113 C101 C125 C120 122.6(4) . . . . ?
C113 C101 C125 C124 -59.6(6) . . . . ?
C113 C108 C109 C110 3.5(8) . . . . ?
C114 C101 C102 C103 -63.8(6) . . . . ?
C114 C101 C102 C107 117.8(4) . . . . ?
C114 C101 C113 C108 -118.4(4) . . . . ?
C114 C101 C113 C112 55.1(5) . . . . ?
C114 C101 C125 C120 2.9(4) . . . . ?
C114 C101 C125 C124 -179.3(4) . . . . ?
C114 C115 C116 C16 170.4(4) . . . . ?
C114 C115 C116 C117 -4.6(6) . . . . ?
C114 C119 C120 C121 179.3(5) . . . . ?
C114 C119 C120 C125 1.5(5) . . . . ?
C115 C114 C119 C118 3.2(6) . . . . ?
C115 C114 C119 C120 -174.4(4) . . . . ?
C115 C116 C117 C118 4.8(7) . . . . ?
C116 C16 C17 C18 -170.8(5) . . . . ?
C116 C117 C118 C119 -1.0(7) . . . . ?
C117 C118 C119 C114 -3.0(7) . . . . ?
C117 C118 C119 C120 173.9(5) . . . . ?
C118 C119 C120 C121 2.1(8) . . . . ?
C118 C119 C120 C125 -175.7(5) . . . . ?
C119 C114 C115 C116 0.8(6) . . . . ?
C119 C120 C121 C122 -178.6(5) . . . . ?
C119 C120 C125 C101 -2.8(5) . . . . ?
C119 C120 C125 C124 179.1(4) . . . . ?
C120 C121 C122 C123 -0.2(8) . . . . ?
C121 C120 C125 C101 179.1(4) . . . . ?
C121 C120 C125 C124 1.0(6) . . . . ?
C121 C122 C123 C124 1.3(8) . . . . ?
C122 C123 C124 C125 -1.3(7) . . . . ?
C123 C124 C125 C101 -177.6(4) . . . . ?
C123 C124 C125 C120 0.1(6) . . . . ?
C125 C101 C102 C103 50.9(6) . . . . ?
C125 C101 C102 C107 -127.5(4) . . . . ?
C125 C101 C113 C108 125.7(4) . . . . ?
C125 C101 C113 C112 -60.8(6) . . . . ?
C125 C101 C114 C115 172.6(4) . . . . ?
C125 C101 C114 C119 -2.0(4) . . . . ?
C125 C120 C121 C122 -1.0(7) . . . . ?
C126 C127 C128 C129 0.0 . . . . ?
C127 C126 C131 C130 0.0 . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
C128 C129 C130 C131 0.0 . . . . ?
C129 C130 C131 C126 0.0 . . . . ?
C131 C126 C127 C128 0.0 . . . . ?
C132 C126 C127 C128 -173.6(13) . . . . ?
C132 C126 C131 C130 173.5(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.708 -0.509 -0.577 9034.9 2343.6 ?

_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
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene and hexane'
