#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:04:19 +0300 (Fri, 05 May 2023) $
#$Revision: 283163 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/87/1568719.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_1568719
loop_
_publ_author_name
'He, Jing'
'Yu, Mo-Han'
'Lian, Zhe'
'Fan, Yan-Qing'
'Guo, Sheng-Zhu'
'Li, Xiao-Nan'
'Wang, Ying'
'Wang, Wen-Guang'
'Cheng, Zhi-Yun'
'Jiang, Hua'
_publ_section_title
;
 Lemniscular carbon nanohoops with contiguous conjugation from planar
 chiral [2.2]paracyclophane: influence of the regioselective synthesis on
 topological chirality.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              4426
_journal_page_last               4433
_journal_paper_doi               10.1039/d2sc06825g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C96 H60'
_chemical_formula_sum            'C99 H60'
_chemical_formula_weight         1249.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-04-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2022-05-18 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.885(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8108(10)
_cell_length_b                   27.4612(19)
_cell_length_c                   18.3586(11)
_cell_measurement_reflns_used    4809
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      61.0270
_cell_measurement_theta_min      3.1860
_cell_volume                     7703.5(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9487
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     70.00 104.00   0.50    0.21    --   47.03  74.00 129.00   68
  2  ω     89.00 163.00   0.50    0.83    --  104.75  74.00 129.00  148
  3  ω    105.00 134.00   0.50    0.83    --  104.75  30.00  60.00   58
  4  ω    102.00 177.00   0.50    0.83    --  104.75  45.00  30.00  150
  5  ω    144.00 177.00   0.50    0.83    --  104.75  30.00  60.00   66
  6  ω    100.00 175.00   0.50    0.83    --  104.75  30.00  90.00  150
  7  ω    -99.00 -72.00   0.50    0.21    --  -47.03 -74.00   0.00   54
  8  ω   -175.00-131.00   0.50    0.83    -- -102.00 -74.00   0.00   88
  9  ω   -114.00 -72.00   0.50    0.21    --  -47.03-125.00 150.00   84
 10  ω    -99.00 -73.00   0.50    0.83    -- -102.00 125.00-120.00   52
 11  ω    -57.00 -31.00   0.50    0.83    -- -102.00 125.00-120.00   52
 12  ω    -91.00 -35.00   0.50    0.83    -- -102.00  77.00 -30.00  112
 13  ω    -67.00 -31.00   0.50    0.83    -- -102.00  61.00-150.00   72
 14  ω    -65.00 -29.00   0.50    0.83    -- -102.00  61.00 -90.00   72
 15  ω    -57.00 -30.00   0.50    0.83    -- -102.00  61.00 -30.00   54
 16  ω    -68.00 -29.00   0.50    0.83    -- -102.00  61.00 120.00   78
 17  ω    -88.00 -45.00   0.50    0.83    -- -102.00  74.00 129.00   86
 18  ω    -65.00  25.00   0.50    0.21    --  -47.03  74.00 129.00  180
 19  ω    -27.00  27.00   0.50    0.21    --   47.03 -19.00-120.00  108
 20  ω    -24.00  68.00   0.50    0.21    --   47.03 -74.00   0.00  184
 21  ω     41.00  70.00   0.50    0.83    --  104.75 -61.00  30.00   58
 22  ω     34.00  97.00   0.50    0.83    --  104.75 -74.00   0.00  126
 23  ω     41.00  68.00   0.50    0.83    --  104.75 -61.00-180.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0784767000
_diffrn_orient_matrix_UB_12      -0.0196460000
_diffrn_orient_matrix_UB_13      0.0264480000
_diffrn_orient_matrix_UB_21      0.0576860000
_diffrn_orient_matrix_UB_22      -0.0413747000
_diffrn_orient_matrix_UB_23      0.0427295000
_diffrn_orient_matrix_UB_31      0.0261993000
_diffrn_orient_matrix_UB_32      0.0323337000
_diffrn_orient_matrix_UB_33      0.0708178000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1441
_diffrn_reflns_av_unetI/netI     0.1322
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55423
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.209
_diffrn_reflns_theta_min         3.219
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'fluorescent light green'
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_description       needle
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         15468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0874
_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)+(0.1408P)²+1.2336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2625
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8131
_reflns_number_total             15468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06825g2.cif
_cod_data_source_block           20220426d_auto
_cod_depositor_comments
'Adding full bibliography for 1568718--1568719.cif.'
_cod_database_code               1568719
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CH
_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.
;
_shelx_estimated_absorpt_t_max   0.955
_shelx_estimated_absorpt_t_min   0.955
_diffrn_oxdiff_digest_frames
;
01610ef0312dc2dc547ed8c81795b16bba00068a309
;
_diffrn_oxdiff_digest_hkl
;
01a347bf170751e0b03ac2e8481ba037b6e3b5
;
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00S(H00B,H00C), C01E(H01E,H01F), C01P(H01G,H01H), C02D(H02A,H02C)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00A(H00A), C00G(H00G), C00J(H00J), C00K(H00K),
 C00X(H00X), C010(H010), C011(H011), C015(H015), C016(H016), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01I(H01I),
 C01K(H01K), C01L(H01L), C01N(H01N), C01O(H01O), C01Q(H01Q), C01S(H01S),
 C01T(H01T), C01U(H01U), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z),
 C022(H022), C024(H024), C025(H025), C026(H026), C027(H027), C028(H028),
 C02B(H02B), C02E(H02E), C02F(H02F), C02H(H02H), C02I(H02I), C02J(H02J),
 C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P),
 C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.228
_oxdiff_exptl_absorpt_empirical_full_min 0.811
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C005 C 0.1600(3) 0.71916(15) 0.8490(2) 0.0390(9) Uani 1 1 d . . . . .
C006 C 0.2329(3) 0.57542(14) 0.8150(2) 0.0375(9) Uani 1 1 d . . . . .
C007 C 0.3992(3) 0.61265(15) 0.3660(2) 0.0393(9) Uani 1 1 d . . . . .
H007 H 0.410644 0.640491 0.339271 0.047 Uiso 1 1 calc R U . . .
C008 C 0.3706(2) 0.61222(14) 0.8091(2) 0.0358(9) Uani 1 1 d . . . . .
C009 C 0.2579(3) 0.68359(14) 0.7005(2) 0.0373(9) Uani 1 1 d . . . . .
H009 H 0.293365 0.711225 0.718268 0.045 Uiso 1 1 calc R U . . .
C00A C 0.3015(3) 0.60776(15) 0.8418(2) 0.0377(9) Uani 1 1 d . . . . .
H00A H 0.300906 0.627468 0.884213 0.045 Uiso 1 1 calc R U . . .
C00B C 0.1852(3) 0.67428(14) 0.7287(2) 0.0357(8) Uani 1 1 d . . . . .
C00C C 0.8983(3) 0.78532(15) 0.6923(2) 0.0391(9) Uani 1 1 d . . . . .
C00D C 0.1329(2) 0.63342(14) 0.7032(2) 0.0346(8) Uani 1 1 d . . . . .
C00E C 0.4358(3) 0.64948(15) 0.8320(2) 0.0417(9) Uani 1 1 d . . . . .
C00F C 0.2459(3) 0.53952(14) 0.7635(2) 0.0376(9) Uani 1 1 d . . . . .
C00G C 0.7683(3) 0.80587(14) 0.7326(2) 0.0386(9) Uani 1 1 d . . . . .
H00G H 0.715714 0.824099 0.725438 0.046 Uiso 1 1 calc R U . . .
C00H C 0.2155(3) 0.62037(15) 0.6096(2) 0.0385(9) Uani 1 1 d . . . . .
C00I C 0.9069(2) 0.69642(15) 0.4245(2) 0.0367(9) Uani 1 1 d . . . . .
C00J C 0.8435(3) 0.71090(16) 0.3617(2) 0.0420(9) Uani 1 1 d . . . . .
H00J H 0.843086 0.743653 0.344941 0.050 Uiso 1 1 calc R U . . .
C00K C 0.3356(3) 0.61487(15) 0.4055(2) 0.0391(9) Uani 1 1 d . . . . .
H00K H 0.304889 0.644421 0.406972 0.047 Uiso 1 1 calc R U . . .
C00L C 0.7908(2) 0.77303(15) 0.7915(2) 0.0372(9) Uani 1 1 d . . . . .
C00M C 0.5730(3) 0.70667(15) 0.8493(2) 0.0396(9) Uani 1 1 d . . . . .
C00N C 0.7215(3) 0.75373(15) 0.8255(2) 0.0377(9) Uani 1 1 d . . . . .
C00P C 0.1811(3) 0.50164(15) 0.7447(2) 0.0400(9) Uani 1 1 d . . . . .
C00Q C 0.9344(2) 0.77667(15) 0.6259(2) 0.0385(9) Uani 1 1 d . . . . .
C00R C 0.1317(3) 0.73442(15) 0.9142(2) 0.0411(9) Uani 1 1 d . . . . .
C00S C 0.0820(2) 0.60870(15) 0.7519(2) 0.0405(9) Uani 1 1 d . . . . .
H00B H 0.045265 0.582661 0.722367 0.049 Uiso 1 1 calc R U . . .
H00C H 0.042459 0.632730 0.766289 0.049 Uiso 1 1 calc R U . . .
C00T C 0.1723(3) 0.70092(15) 0.7927(2) 0.0396(9) Uani 1 1 d . . . . .
C00U C 0.3717(3) 0.58388(15) 0.7450(2) 0.0386(9) Uani 1 1 d . . . . .
C00V C 0.2794(3) 0.65408(14) 0.6481(2) 0.0388(9) Uani 1 1 d . . . . .
C00W C 0.4467(3) 0.56995(15) 0.3649(2) 0.0406(9) Uani 1 1 d . . . . .
C00X C 0.6466(3) 0.78005(15) 0.8277(2) 0.0393(9) Uani 1 1 d . . . . .
H00X H 0.645675 0.814370 0.821075 0.047 Uiso 1 1 calc R U . . .
C00Y C 0.4945(3) 0.67884(15) 0.8435(2) 0.0392(9) Uani 1 1 d . . . . .
C00Z C 0.5297(3) 0.57318(15) 0.3397(2) 0.0410(9) Uani 1 1 d . . . . .
C010 C 0.1436(3) 0.61031(15) 0.6384(2) 0.0383(9) Uani 1 1 d . . . . .
H010 H 0.101180 0.587287 0.613374 0.046 Uiso 1 1 calc R U . . .
C011 C 0.8739(3) 0.75225(15) 0.8067(2) 0.0414(9) Uani 1 1 d . . . . .
H011 H 0.894791 0.733586 0.851269 0.050 Uiso 1 1 calc R U . . .
C012 C 0.2335(3) 0.59515(15) 0.5468(2) 0.0425(9) Uani 1 1 d . . . . .
C013 C -0.3761(3) 0.47944(16) 0.9323(2) 0.0425(10) Uani 1 1 d . . . . .
C014 C 0.9403(2) 0.73116(15) 0.4885(2) 0.0387(9) Uani 1 1 d . . . . .
C015 C 0.6208(3) 0.61856(16) 0.2757(2) 0.0431(10) Uani 1 1 d . . . . .
H015 H 0.625488 0.639151 0.235299 0.052 Uiso 1 1 calc R U . . .
C016 C 0.9263(3) 0.75846(15) 0.7577(2) 0.0400(9) Uani 1 1 d . . . . .
H016 H 0.982780 0.743982 0.769228 0.048 Uiso 1 1 calc R U . . .
C017 C 0.3166(3) 0.57384(16) 0.4433(2) 0.0442(10) Uani 1 1 d . . . . .
C018 C 0.7805(3) 0.67889(16) 0.3224(2) 0.0423(10) Uani 1 1 d . . . . .
H018 H 0.736117 0.690465 0.280690 0.051 Uiso 1 1 calc R U . . .
C019 C 0.5730(3) 0.75639(16) 0.8397(2) 0.0426(10) Uani 1 1 d . . . . .
H019 H 0.522596 0.774780 0.841082 0.051 Uiso 1 1 calc R U . . .
C01A C 0.8210(3) 0.81256(14) 0.6840(2) 0.0395(9) Uani 1 1 d . . . . .
H01A H 0.804881 0.835806 0.644533 0.047 Uiso 1 1 calc R U . . .
C01B C -0.2474(3) 0.42600(16) 0.9392(2) 0.0460(10) Uani 1 1 d . . . . .
H01B H -0.243995 0.419217 0.990571 0.055 Uiso 1 1 calc R U . . .
C01C C 0.5389(3) 0.60474(15) 0.2820(2) 0.0414(9) Uani 1 1 d . . . . .
H01C H 0.488193 0.616765 0.246914 0.050 Uiso 1 1 calc R U . . .
C01D C 0.3141(3) 0.54505(15) 0.7287(2) 0.0403(9) Uani 1 1 d . . . . .
H01D H 0.321105 0.521522 0.692757 0.048 Uiso 1 1 calc R U . . .
C01E C 0.1430(3) 0.58598(16) 0.8252(2) 0.0422(9) Uani 1 1 d . . . . .
H01E H 0.148126 0.608856 0.867802 0.051 Uiso 1 1 calc R U . . .
H01F H 0.116647 0.555408 0.837678 0.051 Uiso 1 1 calc R U . . .
C01F C 0.6976(3) 0.60263(15) 0.3281(2) 0.0436(10) Uani 1 1 d . . . . .
C01G C -0.1803(3) 0.42179(15) 0.8353(2) 0.0419(9) Uani 1 1 d . . . . .
C01H C -0.4016(3) 0.55666(18) 1.0245(3) 0.0507(11) Uani 1 1 d . . . . .
C01I C 0.0858(3) 0.77790(16) 0.9143(3) 0.0463(10) Uani 1 1 d . . . . .
H01I H 0.086915 0.802336 0.877905 0.056 Uiso 1 1 calc R U . . .
C01J C -0.3226(3) 0.44906(16) 0.8951(2) 0.0436(10) Uani 1 1 d . . . . .
C01K C 0.6874(3) 0.56690(16) 0.3779(3) 0.0475(10) Uani 1 1 d . . . . .
H01K H 0.737949 0.552070 0.409485 0.057 Uiso 1 1 calc R U . . .
C01L C 0.4216(3) 0.52827(16) 0.3970(2) 0.0447(10) Uani 1 1 d . . . . .
H01L H 0.449170 0.498085 0.392558 0.054 Uiso 1 1 calc R U . . .
C01M C -0.3703(3) 0.60051(19) 1.0698(2) 0.0511(12) Uani 1 1 d . . . . .
C01N C -0.4092(3) 0.52407(17) 0.9011(2) 0.0462(10) Uani 1 1 d . . . . .
H01N H -0.422798 0.528359 0.847960 0.055 Uiso 1 1 calc R U . . .
C01O C 0.8993(3) 0.77578(15) 0.4897(2) 0.0440(10) Uani 1 1 d . . . . .
H01O H 0.872506 0.791295 0.443243 0.053 Uiso 1 1 calc R U . . .
C01P C 0.4182(3) 0.60165(17) 0.6873(3) 0.0467(10) Uani 1 1 d . . . . .
H01G H 0.417175 0.575612 0.649832 0.056 Uiso 1 1 calc R U . . .
H01H H 0.480131 0.608649 0.712917 0.056 Uiso 1 1 calc R U . . .
C01Q C -0.4222(3) 0.56164(18) 0.9456(2) 0.0478(11) Uani 1 1 d . . . . .
H01Q H -0.445413 0.591552 0.923122 0.057 Uiso 1 1 calc R U . . .
C01R C 0.0508(3) 0.44845(15) 0.7605(2) 0.0449(10) Uani 1 1 d . . . . .
C01S C 0.1397(3) 0.70312(16) 0.9742(2) 0.0479(11) Uani 1 1 d . . . . .
H01S H 0.178092 0.676021 0.979262 0.057 Uiso 1 1 calc R U . . .
C01T C 0.9179(3) 0.64623(17) 0.4343(3) 0.0500(11) Uani 1 1 d . . . . .
H01T H 0.968685 0.634184 0.469291 0.060 Uiso 1 1 calc R U . . .
C01U C -0.1791(3) 0.41302(16) 0.9103(2) 0.0462(10) Uani 1 1 d . . . . .
H01U H -0.129443 0.397612 0.942314 0.055 Uiso 1 1 calc R U . . .
C01V C -0.0979(3) 0.42184(15) 0.8085(2) 0.0471(10) Uani 1 1 d . . . . .
C01W C -0.2577(3) 0.43908(17) 0.7892(2) 0.0504(11) Uani 1 1 d . . . . .
H01W H -0.263432 0.441894 0.736553 0.061 Uiso 1 1 calc R U . . .
C01X C 0.6048(3) 0.55197(15) 0.3830(2) 0.0456(10) Uani 1 1 d . . . . .
H01X H 0.600218 0.526637 0.417017 0.055 Uiso 1 1 calc R U . . .
C01Y C -0.3279(3) 0.45254(16) 0.8181(2) 0.0471(10) Uani 1 1 d . . . . .
H01Y H -0.380230 0.464286 0.784838 0.057 Uiso 1 1 calc R U . . .
C01Z C 0.8962(3) 0.79826(16) 0.5559(2) 0.0467(10) Uani 1 1 d . . . . .
H01Z H 0.867673 0.828856 0.554250 0.056 Uiso 1 1 calc R U . . .
C020 C 0.7809(3) 0.63052(16) 0.3426(2) 0.0447(10) Uani 1 1 d . . . . .
C021 C 0.2646(3) 0.58132(16) 0.4969(2) 0.0451(10) Uani 1 1 d . . . . .
C022 C 0.0390(3) 0.78531(17) 0.9671(2) 0.0506(11) Uani 1 1 d . . . . .
H022 H 0.008070 0.815016 0.966602 0.061 Uiso 1 1 calc R U . . .
C023 C 0.1217(3) 0.47378(16) 0.7420(2) 0.0442(10) Uani 1 1 d . . . . .
C024 C -0.1921(3) 0.74218(17) 1.0415(2) 0.0510(11) Uani 1 1 d . . . . .
H024 H -0.249052 0.750640 1.012349 0.061 Uiso 1 1 calc R U . . .
C025 C -0.2361(3) 0.63541(18) 1.1459(2) 0.0499(11) Uani 1 1 d . . . . .
H025 H -0.182785 0.631289 1.183578 0.060 Uiso 1 1 calc R U . . .
C026 C 0.9896(3) 0.73787(18) 0.6238(2) 0.0499(11) Uani 1 1 d . . . . .
H026 H 1.026205 0.726144 0.669816 0.060 Uiso 1 1 calc R U . . .
C027 C 0.9936(3) 0.71540(18) 0.5569(2) 0.0474(11) Uani 1 1 d . . . . .
H027 H 1.032963 0.689115 0.557971 0.057 Uiso 1 1 calc R U . . .
C028 C 0.0924(3) 0.71060(17) 1.0271(2) 0.0470(10) Uani 1 1 d . . . . .
H028 H 0.098740 0.688399 1.067870 0.056 Uiso 1 1 calc R U . . .
C029 C 0.0359(3) 0.74998(16) 1.0218(2) 0.0485(11) Uani 1 1 d . . . . .
C02A C -0.1830(3) 0.71354(17) 1.1062(2) 0.0503(11) Uani 1 1 d . . . . .
C02B C -0.1200(3) 0.75832(17) 1.0192(2) 0.0521(12) Uani 1 1 d . . . . .
H02B H -0.128401 0.777259 0.974599 0.063 Uiso 1 1 calc R U . . .
C02C C -0.2560(3) 0.68076(18) 1.1117(2) 0.0528(12) Uani 1 1 d . . . . .
C02D C 0.3743(3) 0.64900(16) 0.6454(3) 0.0473(10) Uani 1 1 d . . . . .
H02A H 0.407510 0.677941 0.669130 0.057 Uiso 1 1 calc R U . . .
H02C H 0.377011 0.647825 0.592165 0.057 Uiso 1 1 calc R U . . .
C02E C -0.3760(3) 0.47152(18) 1.0081(3) 0.0483(11) Uani 1 1 d . . . . .
H02E H -0.367347 0.439552 1.028465 0.058 Uiso 1 1 calc R U . . .
C02F C -0.3882(3) 0.50946(18) 1.0528(3) 0.0486(11) Uani 1 1 d . . . . .
H02F H -0.387582 0.503459 1.103929 0.058 Uiso 1 1 calc R U . . .
C02G C -0.0351(3) 0.74757(16) 1.0604(2) 0.0494(11) Uani 1 1 d . . . . .
C02H C 0.3570(3) 0.53025(17) 0.4354(2) 0.0478(10) Uani 1 1 d . . . . .
H02H H 0.340315 0.501376 0.456618 0.057 Uiso 1 1 calc R U . . .
C02I C -0.2920(3) 0.5966(2) 1.1263(2) 0.0535(12) Uani 1 1 d . . . . .
H02I H -0.277166 0.566412 1.151669 0.064 Uiso 1 1 calc R U . . .
C02J C -0.0979(3) 0.41959(17) 0.7336(3) 0.0526(11) Uani 1 1 d . . . . .
H02J H -0.149291 0.409351 0.697531 0.063 Uiso 1 1 calc R U . . .
C02K C -0.3416(3) 0.68699(18) 1.0680(3) 0.0542(12) Uani 1 1 d . . . . .
H02K H -0.361753 0.718844 1.052314 0.065 Uiso 1 1 calc R U . . .
C02L C 0.6506(3) 0.68141(18) 0.8557(3) 0.0528(11) Uani 1 1 d . . . . .
H02L H 0.653668 0.647716 0.867814 0.063 Uiso 1 1 calc R U . . .
C02M C 0.8570(3) 0.61373(17) 0.3947(3) 0.0537(12) Uani 1 1 d . . . . .
H02M H 0.866398 0.579751 0.402498 0.064 Uiso 1 1 calc R U . . .
C02N C 0.7232(3) 0.70488(18) 0.8446(3) 0.0522(11) Uani 1 1 d . . . . .
H02N H 0.775985 0.687057 0.850234 0.063 Uiso 1 1 calc R U . . .
C02O C -0.3975(3) 0.64812(18) 1.0470(3) 0.0509(11) Uani 1 1 d . . . . .
H02O H -0.455242 0.653531 1.016807 0.061 Uiso 1 1 calc R U . . .
C02P C -0.0240(3) 0.43201(17) 0.7097(3) 0.0512(11) Uani 1 1 d . . . . .
H02P H -0.025032 0.429143 0.657954 0.061 Uiso 1 1 calc R U . . .
C02Q C -0.0985(3) 0.70938(18) 1.1534(2) 0.0523(12) Uani 1 1 d . . . . .
H02Q H -0.090627 0.695233 1.201880 0.063 Uiso 1 1 calc R U . . .
C02R C -0.0190(3) 0.43267(17) 0.8609(3) 0.0515(11) Uani 1 1 d . . . . .
H02R H -0.015548 0.430736 0.913224 0.062 Uiso 1 1 calc R U . . .
C02S C -0.0265(3) 0.72525(17) 1.1313(2) 0.0515(11) Uani 1 1 d . . . . .
H02S H 0.030151 0.721128 1.164254 0.062 Uiso 1 1 calc R U . . .
C02T C 0.0532(3) 0.44600(18) 0.8378(3) 0.0502(11) Uani 1 1 d . . . . .
H02T H 0.105871 0.453749 0.874378 0.060 Uiso 1 1 calc R U . . .
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_
_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
C00T C005 C00R 169.1(4) . . ?
C00A C006 C00F 116.6(4) . . ?
C00A C006 C01E 120.5(4) . . ?
C00F C006 C01E 121.3(4) . . ?
C00K C007 H007 119.7 . . ?
C00K C007 C00W 120.7(4) . . ?
C00W C007 H007 119.7 . . ?
C00A C008 C00E 121.6(4) . . ?
C00A C008 C00U 119.6(4) . . ?
C00U C008 C00E 118.2(4) . . ?
C00B C009 H009 119.1 . . ?
C00V C009 H009 119.1 . . ?
C00V C009 C00B 121.9(4) . . ?
C006 C00A H00A 118.8 . . ?
C008 C00A C006 122.3(4) . . ?
C008 C00A H00A 118.8 . . ?
C009 C00B C00D 119.5(4) . . ?
C009 C00B C00T 120.7(4) . . ?
C00D C00B C00T 119.0(4) . . ?
C016 C00C C00Q 121.3(4) . . ?
C016 C00C C01A 117.0(4) . . ?
C01A C00C C00Q 120.0(4) . . ?
C00B C00D C00S 121.4(3) . . ?
C010 C00D C00B 117.3(4) . . ?
C010 C00D C00S 120.0(4) . . ?
C00Y C00E C008 171.7(4) . . ?
C006 C00F C00P 116.5(4) . . ?
C01D C00F C006 119.4(4) . . ?
C01D C00F C00P 123.8(4) . . ?
C00L C00G H00G 119.5 . . ?
C01A C00G H00G 119.5 . . ?
C01A C00G C00L 121.0(4) . . ?
C00V C00H C012 117.0(4) . . ?
C010 C00H C00V 118.9(4) . . ?
C010 C00H C012 123.8(4) . . ?
C00J C00I C014 120.4(4) . . ?
C00J C00I C01T 115.6(4) . . ?
C01T C00I C014 121.4(4) . . ?
C00I C00J H00J 119.2 . . ?
C00I C00J C018 121.6(4) . . ?
C018 C00J H00J 119.2 . . ?
C007 C00K H00K 119.9 . . ?
C007 C00K C017 120.3(4) . . ?
C017 C00K H00K 119.9 . . ?
C00G C00L C00N 119.3(3) . . ?
C00G C00L C011 117.7(4) . . ?
C011 C00L C00N 121.8(4) . . ?
C019 C00M C00Y 123.1(4) . . ?
C019 C00M C02L 118.5(4) . . ?
C02L C00M C00Y 117.9(4) . . ?
C00X C00N C00L 123.2(4) . . ?
C02N C00N C00L 118.8(4) . . ?
C02N C00N C00X 117.1(4) . . ?
C023 C00P C00F 166.1(4) . . ?
C01Z C00Q C00C 121.0(4) . . ?
C026 C00Q C00C 121.5(4) . . ?
C026 C00Q C01Z 115.2(4) . . ?
C01I C00R C005 121.3(4) . . ?
C01S C00R C005 119.8(4) . . ?
C01S C00R C01I 118.3(4) . . ?
C00D C00S H00B 109.1 . . ?
C00D C00S H00C 109.1 . . ?
C00D C00S C01E 112.4(3) . . ?
H00B C00S H00C 107.8 . . ?
C01E C00S H00B 109.1 . . ?
C01E C00S H00C 109.1 . . ?
C005 C00T C00B 173.9(4) . . ?
C008 C00U C01P 121.0(4) . . ?
C01D C00U C008 117.1(4) . . ?
C01D C00U C01P 120.5(4) . . ?
C009 C00V C00H 117.8(4) . . ?
C009 C00V C02D 120.2(4) . . ?
C00H C00V C02D 120.4(4) . . ?
C007 C00W C00Z 118.1(4) . . ?
C007 C00W C01L 118.2(4) . . ?
C01L C00W C00Z 123.1(4) . . ?
C00N C00X H00X 119.7 . . ?
C00N C00X C019 120.7(4) . . ?
C019 C00X H00X 119.7 . . ?
C00E C00Y C00M 168.1(4) . . ?
C01C C00Z C00W 122.4(4) . . ?
C01X C00Z C00W 119.3(4) . . ?
C01X C00Z C01C 117.0(4) . . ?
C00D C010 C00H 121.4(4) . . ?
C00D C010 H010 119.3 . . ?
C00H C010 H010 119.3 . . ?
C00L C011 H011 119.6 . . ?
C016 C011 C00L 120.8(4) . . ?
C016 C011 H011 119.6 . . ?
C021 C012 C00H 164.9(5) . . ?
C01N C013 C01J 120.4(4) . . ?
C01N C013 C02E 116.5(4) . . ?
C02E C013 C01J 121.0(4) . . ?
C01O C014 C00I 120.1(4) . . ?
C01O C014 C027 115.9(4) . . ?
C027 C014 C00I 121.3(4) . . ?
C01C C015 H015 119.4 . . ?
C01C C015 C01F 121.2(4) . . ?
C01F C015 H015 119.4 . . ?
C00C C016 H016 119.3 . . ?
C011 C016 C00C 121.3(4) . . ?
C011 C016 H016 119.3 . . ?
C00K C017 C021 117.1(4) . . ?
C00K C017 C02H 118.8(4) . . ?
C02H C017 C021 123.5(4) . . ?
C00J C018 H018 119.4 . . ?
C020 C018 C00J 121.2(4) . . ?
C020 C018 H018 119.4 . . ?
C00M C019 C00X 120.6(4) . . ?
C00M C019 H019 119.7 . . ?
C00X C019 H019 119.7 . . ?
C00C C01A H01A 119.6 . . ?
C00G C01A C00C 120.7(4) . . ?
C00G C01A H01A 119.6 . . ?
C01J C01B H01B 119.0 . . ?
C01U C01B H01B 119.0 . . ?
C01U C01B C01J 122.1(4) . . ?
C00Z C01C H01C 119.5 . . ?
C015 C01C C00Z 120.9(4) . . ?
C015 C01C H01C 119.5 . . ?
C00F C01D H01D 119.1 . . ?
C00U C01D C00F 121.9(4) . . ?
C00U C01D H01D 119.1 . . ?
C006 C01E C00S 111.2(3) . . ?
C006 C01E H01E 109.4 . . ?
C006 C01E H01F 109.4 . . ?
C00S C01E H01E 109.4 . . ?
C00S C01E H01F 109.4 . . ?
H01E C01E H01F 108.0 . . ?
C015 C01F C020 122.0(4) . . ?
C01K C01F C015 116.5(4) . . ?
C01K C01F C020 119.7(4) . . ?
C01U C01G C01V 122.0(4) . . ?
C01W C01G C01U 116.7(4) . . ?
C01W C01G C01V 120.3(4) . . ?
C01Q C01H C01M 117.1(4) . . ?
C02F C01H C01M 123.6(4) . . ?
C02F C01H C01Q 116.6(5) . . ?
C00R C01I H01I 120.0 . . ?
C022 C01I C00R 119.9(4) . . ?
C022 C01I H01I 120.0 . . ?
C01B C01J C013 119.3(4) . . ?
C01B C01J C01Y 115.8(4) . . ?
C01Y C01J C013 122.5(4) . . ?
C01F C01K H01K 119.2 . . ?
C01F C01K C01X 121.6(4) . . ?
C01X C01K H01K 119.2 . . ?
C00W C01L H01L 119.6 . . ?
C02H C01L C00W 120.8(4) . . ?
C02H C01L H01L 119.6 . . ?
C02I C01M C01H 117.4(4) . . ?
C02I C01M C02O 115.9(5) . . ?
C02O C01M C01H 124.0(4) . . ?
C013 C01N H01N 119.5 . . ?
C01Q C01N C013 121.0(4) . . ?
C01Q C01N H01N 119.5 . . ?
C014 C01O H01O 118.9 . . ?
C01Z C01O C014 122.2(4) . . ?
C01Z C01O H01O 118.9 . . ?
C00U C01P H01G 109.2 . . ?
C00U C01P H01H 109.2 . . ?
C00U C01P C02D 112.0(3) . . ?
H01G C01P H01H 107.9 . . ?
C02D C01P H01G 109.2 . . ?
C02D C01P H01H 109.2 . . ?
C01H C01Q H01Q 119.6 . . ?
C01N C01Q C01H 120.9(4) . . ?
C01N C01Q H01Q 119.6 . . ?
C02P C01R C023 125.9(4) . . ?
C02P C01R C02T 117.4(4) . . ?
C02T C01R C023 116.2(4) . . ?
C00R C01S H01S 119.6 . . ?
C00R C01S C028 120.9(4) . . ?
C028 C01S H01S 119.6 . . ?
C00I C01T H01T 119.1 . . ?
C02M C01T C00I 121.7(4) . . ?
C02M C01T H01T 119.1 . . ?
C01B C01U C01G 121.7(4) . . ?
C01B C01U H01U 119.1 . . ?
C01G C01U H01U 119.1 . . ?
C02J C01V C01G 123.2(4) . . ?
C02J C01V C02R 117.8(4) . . ?
C02R C01V C01G 118.1(4) . . ?
C01G C01W H01W 119.2 . . ?
C01G C01W C01Y 121.5(4) . . ?
C01Y C01W H01W 119.2 . . ?
C00Z C01X C01K 121.4(4) . . ?
C00Z C01X H01X 119.3 . . ?
C01K C01X H01X 119.3 . . ?
C01J C01Y H01Y 119.4 . . ?
C01W C01Y C01J 121.3(4) . . ?
C01W C01Y H01Y 119.4 . . ?
C00Q C01Z H01Z 119.5 . . ?
C01O C01Z C00Q 121.0(4) . . ?
C01O C01Z H01Z 119.5 . . ?
C018 C020 C01F 120.3(4) . . ?
C018 C020 C02M 116.3(4) . . ?
C02M C020 C01F 121.1(4) . . ?
C012 C021 C017 166.5(5) . . ?
C01I C022 H022 119.2 . . ?
C01I C022 C029 121.6(4) . . ?
C029 C022 H022 119.2 . . ?
C00P C023 C01R 161.8(4) . . ?
C02A C024 H024 119.4 . . ?
C02B C024 H024 119.4 . . ?
C02B C024 C02A 121.2(4) . . ?
C02C C025 H025 119.3 . . ?
C02I C025 H025 119.3 . . ?
C02I C025 C02C 121.4(4) . . ?
C00Q C026 H026 118.7 . . ?
C00Q C026 C027 122.6(4) . . ?
C027 C026 H026 118.7 . . ?
C014 C027 H027 119.8 . . ?
C026 C027 C014 120.3(4) . . ?
C026 C027 H027 119.8 . . ?
C01S C028 H028 119.4 . . ?
C029 C028 C01S 121.2(4) . . ?
C029 C028 H028 119.4 . . ?
C022 C029 C02G 123.0(4) . . ?
C028 C029 C022 116.6(4) . . ?
C028 C029 C02G 119.0(4) . . ?
C024 C02A C02C 119.0(4) . . ?
C02Q C02A C024 116.4(5) . . ?
C02Q C02A C02C 122.9(4) . . ?
C024 C02B H02B 119.2 . . ?
C024 C02B C02G 121.7(4) . . ?
C02G C02B H02B 119.2 . . ?
C025 C02C C02A 118.8(4) . . ?
C02K C02C C025 116.2(5) . . ?
C02K C02C C02A 122.8(4) . . ?
C00V C02D C01P 112.0(3) . . ?
C00V C02D H02A 109.2 . . ?
C00V C02D H02C 109.2 . . ?
C01P C02D H02A 109.2 . . ?
C01P C02D H02C 109.2 . . ?
H02A C02D H02C 107.9 . . ?
C013 C02E H02E 119.7 . . ?
C02F C02E C013 120.7(4) . . ?
C02F C02E H02E 119.7 . . ?
C01H C02F H02F 119.5 . . ?
C02E C02F C01H 121.0(4) . . ?
C02E C02F H02F 119.5 . . ?
C02B C02G C029 118.4(4) . . ?
C02B C02G C02S 116.4(5) . . ?
C02S C02G C029 123.9(4) . . ?
C017 C02H H02H 119.7 . . ?
C01L C02H C017 120.6(4) . . ?
C01L C02H H02H 119.7 . . ?
C01M C02I H02I 119.3 . . ?
C025 C02I C01M 121.5(5) . . ?
C025 C02I H02I 119.3 . . ?
C01V C02J H02J 119.3 . . ?
C01V C02J C02P 121.3(4) . . ?
C02P C02J H02J 119.3 . . ?
C02C C02K H02K 119.2 . . ?
C02O C02K C02C 121.6(4) . . ?
C02O C02K H02K 119.2 . . ?
C00M C02L H02L 119.8 . . ?
C02N C02L C00M 120.4(4) . . ?
C02N C02L H02L 119.8 . . ?
C01T C02M C020 120.4(4) . . ?
C01T C02M H02M 119.8 . . ?
C020 C02M H02M 119.8 . . ?
C00N C02N H02N 119.0 . . ?
C02L C02N C00N 121.9(4) . . ?
C02L C02N H02N 119.0 . . ?
C01M C02O H02O 119.6 . . ?
C02K C02O C01M 120.8(4) . . ?
C02K C02O H02O 119.6 . . ?
C01R C02P C02J 120.7(4) . . ?
C01R C02P H02P 119.7 . . ?
C02J C02P H02P 119.7 . . ?
C02A C02Q H02Q 119.2 . . ?
C02S C02Q C02A 121.6(4) . . ?
C02S C02Q H02Q 119.2 . . ?
C01V C02R H02R 119.5 . . ?
C02T C02R C01V 120.9(4) . . ?
C02T C02R H02R 119.5 . . ?
C02G C02S H02S 119.4 . . ?
C02Q C02S C02G 121.2(4) . . ?
C02Q C02S H02S 119.4 . . ?
C01R C02T H02T 119.5 . . ?
C02R C02T C01R 121.1(4) . . ?
C02R C02T H02T 119.5 . . ?
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
C005 C00R 1.444(6) . ?
C005 C00T 1.209(6) . ?
C006 C00A 1.391(6) . ?
C006 C00F 1.417(6) . ?
C006 C01E 1.509(6) . ?
C007 H007 0.9500 . ?
C007 C00K 1.385(6) . ?
C007 C00W 1.395(6) . ?
C008 C00A 1.380(6) . ?
C008 C00E 1.437(6) . ?
C008 C00U 1.414(6) . ?
C009 H009 0.9500 . ?
C009 C00B 1.402(6) . ?
C009 C00V 1.365(6) . ?
C00A H00A 0.9500 . ?
C00B C00D 1.401(6) . ?
C00B C00T 1.442(6) . ?
C00C C00Q 1.492(6) . ?
C00C C016 1.382(6) . ?
C00C C01A 1.407(6) . ?
C00D C00S 1.510(6) . ?
C00D C010 1.397(6) . ?
C00E C00Y 1.206(6) . ?
C00F C00P 1.438(6) . ?
C00F C01D 1.395(6) . ?
C00G H00G 0.9500 . ?
C00G C00L 1.382(6) . ?
C00G C01A 1.380(6) . ?
C00H C00V 1.417(6) . ?
C00H C010 1.400(6) . ?
C00H C012 1.435(6) . ?
C00I C00J 1.378(6) . ?
C00I C014 1.500(6) . ?
C00I C01T 1.395(6) . ?
C00J H00J 0.9500 . ?
C00J C018 1.385(6) . ?
C00K H00K 0.9500 . ?
C00K C017 1.396(6) . ?
C00L C00N 1.492(6) . ?
C00L C011 1.393(6) . ?
C00M C00Y 1.438(6) . ?
C00M C019 1.377(6) . ?
C00M C02L 1.388(6) . ?
C00N C00X 1.397(6) . ?
C00N C02N 1.385(6) . ?
C00P C023 1.202(6) . ?
C00Q C01Z 1.403(6) . ?
C00Q C026 1.384(6) . ?
C00R C01I 1.397(6) . ?
C00R C01S 1.376(6) . ?
C00S H00B 0.9900 . ?
C00S H00C 0.9900 . ?
C00S C01E 1.570(6) . ?
C00U C01D 1.385(6) . ?
C00U C01P 1.516(6) . ?
C00V C02D 1.520(6) . ?
C00W C00Z 1.501(6) . ?
C00W C01L 1.392(6) . ?
C00X H00X 0.9500 . ?
C00X C019 1.398(6) . ?
C00Z C01C 1.405(6) . ?
C00Z C01X 1.376(6) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C016 1.380(6) . ?
C012 C021 1.207(6) . ?
C013 C01J 1.474(6) . ?
C013 C01N 1.396(6) . ?
C013 C02E 1.409(6) . ?
C014 C01O 1.389(6) . ?
C014 C027 1.390(6) . ?
C015 H015 0.9500 . ?
C015 C01C 1.383(6) . ?
C015 C01F 1.411(6) . ?
C016 H016 0.9500 . ?
C017 C021 1.448(6) . ?
C017 C02H 1.382(6) . ?
C018 H018 0.9500 . ?
C018 C020 1.379(6) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01J 1.405(6) . ?
C01B C01U 1.367(6) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9900 . ?
C01E H01F 0.9900 . ?
C01F C01K 1.378(6) . ?
C01F C020 1.487(6) . ?
C01G C01U 1.395(6) . ?
C01G C01V 1.505(6) . ?
C01G C01W 1.382(6) . ?
C01H C01M 1.475(7) . ?
C01H C01Q 1.407(6) . ?
C01H C02F 1.392(7) . ?
C01I H01I 0.9500 . ?
C01I C022 1.378(6) . ?
C01J C01Y 1.397(6) . ?
C01K H01K 0.9500 . ?
C01K C01X 1.396(6) . ?
C01L H01L 0.9500 . ?
C01L C02H 1.383(6) . ?
C01M C02I 1.401(6) . ?
C01M C02O 1.406(7) . ?
C01N H01N 0.9500 . ?
C01N C01Q 1.365(7) . ?
C01O H01O 0.9500 . ?
C01O C01Z 1.376(6) . ?
C01P H01G 0.9900 . ?
C01P H01H 0.9900 . ?
C01P C02D 1.579(6) . ?
C01Q H01Q 0.9500 . ?
C01R C023 1.432(6) . ?
C01R C02P 1.380(6) . ?
C01R C02T 1.411(6) . ?
C01S H01S 0.9500 . ?
C01S C028 1.386(6) . ?
C01T H01T 0.9500 . ?
C01T C02M 1.375(6) . ?
C01U H01U 0.9500 . ?
C01V C02J 1.377(7) . ?
C01V C02R 1.397(7) . ?
C01W H01W 0.9500 . ?
C01W C01Y 1.398(7) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C020 C02M 1.408(6) . ?
C022 H022 0.9500 . ?
C022 C029 1.406(7) . ?
C024 H024 0.9500 . ?
C024 C02A 1.401(7) . ?
C024 C02B 1.380(7) . ?
C025 H025 0.9500 . ?
C025 C02C 1.394(7) . ?
C025 C02I 1.371(7) . ?
C026 H026 0.9500 . ?
C026 C027 1.390(6) . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C028 C029 1.390(6) . ?
C029 C02G 1.476(7) . ?
C02A C02C 1.488(7) . ?
C02A C02Q 1.398(7) . ?
C02B H02B 0.9500 . ?
C02B C02G 1.393(6) . ?
C02C C02K 1.395(7) . ?
C02D H02A 0.9900 . ?
C02D H02C 0.9900 . ?
C02E H02E 0.9500 . ?
C02E C02F 1.371(7) . ?
C02F H02F 0.9500 . ?
C02G C02S 1.412(6) . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02J H02J 0.9500 . ?
C02J C02P 1.392(7) . ?
C02K H02K 0.9500 . ?
C02K C02O 1.377(7) . ?
C02L H02L 0.9500 . ?
C02L C02N 1.376(6) . ?
C02M H02M 0.9500 . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
C02P H02P 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02Q C02S 1.374(7) . ?
C02R H02R 0.9500 . ?
C02R C02T 1.366(6) . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9500 . ?
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
C005 C00R C01I C022 162.0(4) . . . . ?
C005 C00R C01S C028 -161.9(4) . . . . ?
C006 C00F C00P C023 -13.7(19) . . . . ?
C006 C00F C01D C00U 2.4(6) . . . . ?
C007 C00K C017 C021 166.4(4) . . . . ?
C007 C00K C017 C02H -5.2(6) . . . . ?
C007 C00W C00Z C01C -36.3(5) . . . . ?
C007 C00W C00Z C01X 131.0(4) . . . . ?
C007 C00W C01L C02H -6.2(6) . . . . ?
C008 C00U C01D C00F 12.7(6) . . . . ?
C008 C00U C01P C02D -64.8(5) . . . . ?
C009 C00B C00D C00S 152.4(4) . . . . ?
C009 C00B C00D C010 -14.6(5) . . . . ?
C009 C00V C02D C01P 98.3(4) . . . . ?
C00A C006 C00F C00P 170.7(3) . . . . ?
C00A C006 C00F C01D -15.5(5) . . . . ?
C00A C006 C01E C00S 98.5(4) . . . . ?
C00A C008 C00U C01D -14.5(5) . . . . ?
C00A C008 C00U C01P 151.9(4) . . . . ?
C00B C009 C00V C00H 14.6(5) . . . . ?
C00B C009 C00V C02D -150.8(4) . . . . ?
C00B C00D C00S C01E -63.9(5) . . . . ?
C00B C00D C010 C00H 13.7(5) . . . . ?
C00C C00Q C01Z C01O -150.0(4) . . . . ?
C00C C00Q C026 C027 150.4(4) . . . . ?
C00D C00S C01E C006 -23.8(5) . . . . ?
C00E C008 C00A C006 172.9(4) . . . . ?
C00E C008 C00U C01D 173.5(3) . . . . ?
C00E C008 C00U C01P -20.0(5) . . . . ?
C00F C006 C00A C008 13.8(5) . . . . ?
C00F C006 C01E C00S -66.3(5) . . . . ?
C00F C00P C023 C01R -5(3) . . . . ?
C00G C00L C00N C00X -29.7(5) . . . . ?
C00G C00L C00N C02N 139.2(4) . . . . ?
C00G C00L C011 C016 -9.7(6) . . . . ?
C00H C00V C02D C01P -66.7(5) . . . . ?
C00H C012 C021 C017 -1(3) . . . . ?
C00I C00J C018 C020 -2.9(6) . . . . ?
C00I C014 C01O C01Z 148.6(4) . . . . ?
C00I C014 C027 C026 -147.9(4) . . . . ?
C00I C01T C02M C020 -0.2(7) . . . . ?
C00J C00I C014 C01O 9.0(6) . . . . ?
C00J C00I C014 C027 169.8(4) . . . . ?
C00J C00I C01T C02M -14.4(6) . . . . ?
C00J C018 C020 C01F 150.9(4) . . . . ?
C00J C018 C020 C02M -12.0(6) . . . . ?
C00K C007 C00W C00Z -163.7(3) . . . . ?
C00K C007 C00W C01L 7.3(6) . . . . ?
C00K C017 C021 C012 -49(2) . . . . ?
C00K C017 C02H C01L 6.3(6) . . . . ?
C00L C00G C01A C00C 1.3(6) . . . . ?
C00L C00N C00X C019 161.4(4) . . . . ?
C00L C00N C02N C02L -161.2(4) . . . . ?
C00L C011 C016 C00C -0.1(6) . . . . ?
C00M C02L C02N C00N -1.2(8) . . . . ?
C00N C00L C011 C016 157.7(4) . . . . ?
C00N C00X C019 C00M -0.1(6) . . . . ?
C00P C00F C01D C00U 175.8(4) . . . . ?
C00Q C00C C016 C011 -155.1(4) . . . . ?
C00Q C00C C01A C00G 154.6(4) . . . . ?
C00Q C026 C027 C014 -0.8(7) . . . . ?
C00R C01I C022 C029 0.0(7) . . . . ?
C00R C01S C028 C029 -0.4(7) . . . . ?
C00S C00D C010 C00H -153.5(4) . . . . ?
C00T C005 C00R C01I -105(2) . . . . ?
C00T C005 C00R C01S 67(2) . . . . ?
C00T C00B C00D C00S -16.8(5) . . . . ?
C00T C00B C00D C010 176.2(3) . . . . ?
C00U C008 C00A C006 1.3(6) . . . . ?
C00U C01P C02D C00V -22.8(5) . . . . ?
C00V C009 C00B C00D 0.5(5) . . . . ?
C00V C009 C00B C00T 169.5(4) . . . . ?
C00V C00H C010 C00D 1.2(6) . . . . ?
C00V C00H C012 C021 -7.7(18) . . . . ?
C00W C007 C00K C017 -1.7(6) . . . . ?
C00W C00Z C01C C015 159.5(4) . . . . ?
C00W C00Z C01X C01K -158.1(4) . . . . ?
C00W C01L C02H C017 -0.6(6) . . . . ?
C00X C00N C02N C02L 8.3(7) . . . . ?
C00Y C00M C019 C00X -164.4(4) . . . . ?
C00Y C00M C02L C02N 165.4(4) . . . . ?
C00Z C00W C01L C02H 164.3(4) . . . . ?
C010 C00D C00S C01E 102.7(4) . . . . ?
C010 C00H C00V C009 -15.3(5) . . . . ?
C010 C00H C00V C02D 150.0(4) . . . . ?
C010 C00H C012 C021 178.4(15) . . . . ?
C011 C00L C00N C00X 163.1(4) . . . . ?
C011 C00L C00N C02N -28.1(5) . . . . ?
C012 C00H C00V C009 170.4(3) . . . . ?
C012 C00H C00V C02D -24.2(5) . . . . ?
C012 C00H C010 C00D 175.0(4) . . . . ?
C013 C01J C01Y C01W 154.9(4) . . . . ?
C013 C01N C01Q C01H 0.8(6) . . . . ?
C013 C02E C02F C01H 0.4(6) . . . . ?
C014 C00I C00J C018 -145.9(4) . . . . ?
C014 C00I C01T C02M 147.3(4) . . . . ?
C014 C01O C01Z C00Q -0.3(7) . . . . ?
C015 C01F C01K C01X -8.3(6) . . . . ?
C015 C01F C020 C018 18.5(6) . . . . ?
C015 C01F C020 C02M -179.4(4) . . . . ?
C016 C00C C00Q C01Z 169.6(4) . . . . ?
C016 C00C C00Q C026 7.7(6) . . . . ?
C016 C00C C01A C00G -11.0(6) . . . . ?
C018 C020 C02M C01T 13.5(7) . . . . ?
C019 C00M C00Y C00E 139.7(19) . . . . ?
C019 C00M C02L C02N -6.7(7) . . . . ?
C01A C00C C00Q C01Z 4.7(6) . . . . ?
C01A C00C C00Q C026 -157.3(4) . . . . ?
C01A C00C C016 C011 10.3(6) . . . . ?
C01A C00G C00L C00N -158.7(4) . . . . ?
C01A C00G C00L C011 9.0(6) . . . . ?
C01B C01J C01Y C01W -7.4(6) . . . . ?
C01C C00Z C01X C01K 9.9(6) . . . . ?
C01C C015 C01F C01K 10.0(6) . . . . ?
C01C C015 C01F C020 -154.9(4) . . . . ?
C01D C00F C00P C023 172.7(16) . . . . ?
C01D C00U C01P C02D 101.3(4) . . . . ?
C01E C006 C00A C008 -151.8(4) . . . . ?
C01E C006 C00F C00P -23.9(5) . . . . ?
C01E C006 C00F C01D 149.9(4) . . . . ?
C01F C015 C01C C00Z -1.9(6) . . . . ?
C01F C01K C01X C00Z -1.6(7) . . . . ?
C01F C020 C02M C01T -149.3(5) . . . . ?
C01G C01V C02J C02P 163.4(4) . . . . ?
C01G C01V C02R C02T -162.5(4) . . . . ?
C01G C01W C01Y C01J 0.0(7) . . . . ?
C01H C01M C02I C025 148.0(4) . . . . ?
C01H C01M C02O C02K -147.8(4) . . . . ?
C01I C00R C01S C028 9.9(6) . . . . ?
C01I C022 C029 C028 9.3(7) . . . . ?
C01I C022 C029 C02G -157.3(4) . . . . ?
C01J C013 C01N C01Q -149.6(4) . . . . ?
C01J C013 C02E C02F 148.8(4) . . . . ?
C01J C01B C01U C01G -0.3(7) . . . . ?
C01K C01F C020 C018 -145.9(4) . . . . ?
C01K C01F C020 C02M 16.1(6) . . . . ?
C01L C00W C00Z C01C 153.1(4) . . . . ?
C01L C00W C00Z C01X -39.6(6) . . . . ?
C01M C01H C01Q C01N 147.0(4) . . . . ?
C01M C01H C02F C02E -146.4(4) . . . . ?
C01N C013 C01J C01B 137.7(4) . . . . ?
C01N C013 C01J C01Y -23.9(6) . . . . ?
C01N C013 C02E C02F -14.6(6) . . . . ?
C01O C014 C027 C026 13.6(6) . . . . ?
C01P C00U C01D C00F -153.9(4) . . . . ?
C01Q C01H C01M C02I -128.0(4) . . . . ?
C01Q C01H C01M C02O 32.3(6) . . . . ?
C01Q C01H C02F C02E 14.4(6) . . . . ?
C01S C00R C01I C022 -9.7(6) . . . . ?
C01S C028 C029 C022 -9.1(7) . . . . ?
C01S C028 C029 C02G 158.0(4) . . . . ?
C01T C00I C00J C018 16.0(6) . . . . ?
C01T C00I C014 C01O -151.9(4) . . . . ?
C01T C00I C014 C027 8.9(6) . . . . ?
C01U C01B C01J C013 -155.3(4) . . . . ?
C01U C01B C01J C01Y 7.5(6) . . . . ?
C01U C01G C01V C02J 165.2(4) . . . . ?
C01U C01G C01V C02R -25.6(6) . . . . ?
C01U C01G C01W C01Y 7.3(6) . . . . ?
C01V C01G C01U C01B 161.4(4) . . . . ?
C01V C01G C01W C01Y -161.5(4) . . . . ?
C01V C02J C02P C01R -2.0(7) . . . . ?
C01V C02R C02T C01R -1.1(7) . . . . ?
C01W C01G C01U C01B -7.2(6) . . . . ?
C01W C01G C01V C02J -26.6(6) . . . . ?
C01W C01G C01V C02R 142.6(4) . . . . ?
C01X C00Z C01C C015 -8.1(6) . . . . ?
C01Z C00Q C026 C027 -12.6(7) . . . . ?
C020 C01F C01K C01X 156.9(4) . . . . ?
C021 C017 C02H C01L -164.7(4) . . . . ?
C022 C029 C02G C02B 37.2(6) . . . . ?
C022 C029 C02G C02S -156.9(4) . . . . ?
C023 C01R C02P C02J -162.9(4) . . . . ?
C023 C01R C02T C02R 165.3(4) . . . . ?
C024 C02A C02C C025 143.0(4) . . . . ?
C024 C02A C02C C02K -19.6(6) . . . . ?
C024 C02A C02Q C02S -10.9(6) . . . . ?
C024 C02B C02G C029 158.4(4) . . . . ?
C024 C02B C02G C02S -8.5(6) . . . . ?
C025 C02C C02K C02O -13.0(6) . . . . ?
C026 C00Q C01Z C01O 13.0(6) . . . . ?
C027 C014 C01O C01Z -13.2(6) . . . . ?
C028 C029 C02G C02B -129.1(5) . . . . ?
C028 C029 C02G C02S 36.8(6) . . . . ?
C029 C02G C02S C02Q -157.9(4) . . . . ?
C02A C024 C02B C02G -1.0(7) . . . . ?
C02A C02C C02K C02O 150.0(4) . . . . ?
C02A C02Q C02S C02G 1.5(7) . . . . ?
C02B C024 C02A C02C -155.1(4) . . . . ?
C02B C024 C02A C02Q 10.7(6) . . . . ?
C02B C02G C02S C02Q 8.2(6) . . . . ?
C02C C025 C02I C01M 1.6(7) . . . . ?
C02C C02A C02Q C02S 154.2(4) . . . . ?
C02C C02K C02O C01M 0.7(7) . . . . ?
C02E C013 C01J C01B -25.1(6) . . . . ?
C02E C013 C01J C01Y 173.2(4) . . . . ?
C02E C013 C01N C01Q 14.0(6) . . . . ?
C02F C01H C01M C02I 32.7(6) . . . . ?
C02F C01H C01M C02O -167.0(4) . . . . ?
C02F C01H C01Q C01N -15.0(6) . . . . ?
C02H C017 C021 C012 122.5(18) . . . . ?
C02I C01M C02O C02K 12.7(6) . . . . ?
C02I C025 C02C C02A -151.9(4) . . . . ?
C02I C025 C02C C02K 11.9(6) . . . . ?
C02J C01V C02R C02T 7.3(7) . . . . ?
C02L C00M C00Y C00E -32(2) . . . . ?
C02L C00M C019 C00X 7.3(6) . . . . ?
C02N C00N C00X C019 -7.6(6) . . . . ?
C02O C01M C02I C025 -13.9(6) . . . . ?
C02P C01R C023 C00P 143.7(13) . . . . ?
C02P C01R C02T C02R -6.6(7) . . . . ?
C02Q C02A C02C C025 -21.8(6) . . . . ?
C02Q C02A C02C C02K 175.6(4) . . . . ?
C02R C01V C02J C02P -5.8(7) . . . . ?
C02T C01R C023 C00P -27.5(16) . . . . ?
C02T C01R C02P C02J 8.1(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 -0.500 0.000 0.101 952.6 249.0 ?
2 0.000 0.500 0.071 952.6 249.0 ?
