#------------------------------------------------------------------------------
#$Date: 2020-08-15 04:09:17 +0300 (Sat, 15 Aug 2020) $
#$Revision: 255331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/88/1558857.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1558857
loop_
_publ_author_name
'Zhu, Kaige KZ'
'Kamochi, Kosuke KK'
'Kodama, Takuya'
'Tobisu, Mamoru'
'Amaya, Toru'
_publ_section_title
;
 Chiral cyclic [n]spirobifluorenylenes: carbon nanorings consisting of
 helically arranged quaterphenyl rods illustrating partial units of woven
 patterns
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02452J
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C25 H13'
_chemical_formula_sum            'C25 H13'
_chemical_formula_weight         313.35
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc24v719
_audit_creation_date             2020-08-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-12 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   25.07149(13)
_cell_length_b                   25.07149(13)
_cell_length_c                   11.09028(7)
_cell_measurement_reflns_used    53944
_cell_measurement_temperature    123
_cell_measurement_theta_max      74.2510
_cell_measurement_theta_min      3.4840
_cell_volume                     6037.17(6)
_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)'
_diffrn_ambient_temperature      123
_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_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
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.776
_exptl_crystal_description       block
_exptl_crystal_F_000             1467
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene and MeOH'
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.086
_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_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_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0593
_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
_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_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02452j2.cif
_cod_data_source_block           190418_zkg_76_trimer_sss
_cod_original_cell_volume        6037.17(7)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               1558857
_shelx_shelxl_version_number     2018/3
_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.
;
_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)
;
_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
;
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'
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 . . . .
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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12005994 2020
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) . . ?
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_
_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 ?
