#------------------------------------------------------------------------------
#$Date: 2020-08-15 04:09:17 +0300 (Sat, 15 Aug 2020) $
#$Revision: 255331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/88/1558858.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_1558858
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         'C50 H28'
_chemical_formula_sum            'C50 H28'
_chemical_formula_weight         628.72
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc24v72b
_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
;
2020-08-13 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6264(2)
_cell_length_b                   30.0390(4)
_cell_length_c                   26.9101(4)
_cell_measurement_reflns_used    16823
_cell_measurement_temperature    123
_cell_measurement_theta_max      73.8010
_cell_measurement_theta_min      3.3460
_cell_volume                     9398.2(2)
_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)'
_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_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
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.889
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2 and MeOH'
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.067
_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_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_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0619
_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
_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_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02452j2.cif
_cod_data_source_block           190426_kz_ssss
_cod_database_code               1558858
_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:
 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)
;
_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'
'-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'
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 . . . .
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
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) . . ?
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_
_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 ?
