#------------------------------------------------------------------------------
#$Date: 2024-11-04 13:24:41 +0200 (Mon, 04 Nov 2024) $
#$Revision: 295757 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573024.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_1573024
loop_
_publ_author_name
'Liu, Binbin'
'Jin, Zhengxiong'
'Liu, Xinyue'
'Sun, Lanfei'
'Yang, Cao'
'Zhang, Lei'
_publ_section_title
;
 π-extended pyrenes: from an antiaromatic buckybowl to doubly curved
 nanocarbons with gulf architectures.
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              16529
_journal_page_last               16535
_journal_paper_doi               10.1039/d4sc03460k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'C136 H158, 0.5[], 0.125[], 0.25[], 0.062[], 0.062[]'
_chemical_formula_sum            'C136 H158'
_chemical_formula_weight         1792.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-03
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-05-07 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   46.521(2)
_cell_length_b                   45.590(2)
_cell_length_c                   24.322(2)
_cell_measurement_reflns_used    2687
_cell_measurement_temperature    117.40(14)
_cell_measurement_theta_max      19.4360
_cell_measurement_theta_min      3.3460
_cell_volume                     51584(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      117.40(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -17.00   26.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508  -99.0000 -150.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega    2.00   32.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -77.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega   -1.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289   57.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00   52.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -99.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
  5 omega  -51.00   21.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -57.0000  150.0000 72

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  178.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  178.0000  150.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0045705000
_diffrn_orient_matrix_UB_12      0.0088614000
_diffrn_orient_matrix_UB_13      0.0222894000
_diffrn_orient_matrix_UB_21      0.0144738000
_diffrn_orient_matrix_UB_22      -0.0039418000
_diffrn_orient_matrix_UB_23      -0.0053635000
_diffrn_orient_matrix_UB_31      0.0013529000
_diffrn_orient_matrix_UB_32      0.0121503000
_diffrn_orient_matrix_UB_33      -0.0180029000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1906
_diffrn_reflns_av_unetI/netI     0.1357
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            91128
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         3.011
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.052
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    0.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             15584
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         11478
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.2174
_refine_ls_R_factor_gt           0.1200
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2732
_refine_ls_wR_factor_ref         0.3108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5799
_reflns_number_total             11478
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03460k2.cif
_cod_data_source_block           exp_8762
_cod_original_cell_volume        51585(6)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               1573024
_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.
;
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.983
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C43A-C41 = C44-C41 = C42A-C41 = C42-C41 = C44A-C41 = C43-C41 = C59A-C57 = C59-
 C57 = C58A-C57 = C58-C57 = C60A-C57 = C60-C57
 1.54 with sigma of 0.01
3. Rigid bond restraints
 C41, C42A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C58 \\sim C59 \\sim C60 \\sim C60A \\sim C59A \\sim C58A \\sim C57: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C44A \\sim C43A \\sim C42A: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
5. Others
 Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
 Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=1-FVAR(2)
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(2)
 Fixed Y: C59A(0.333529)
6.a Riding coordinates:
 C60A(H60D,H60E,H60F), C42A(H42D,H42E,H42F)
6.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C48(H48A,H48B), C56(H56A,H56B), C64(H64A,H64B)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C10(H10), C12(H12), C15(H15), C17(H17), C20(H20), C22(H22),
 C25(H25), C27(H27), C28(H28)
6.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C), C59A(H59D,H59E,H59F), C44A(H44D,H44E,H44F),
 C43A(H43D,H43E,H43F), C58A(H58D,H58E,H58F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.40692(9) 0.33952(9) 0.41813(19) 0.0359(11) Uani 1 1 d . . . . .
C2 C 0.37850(10) 0.34104(10) 0.40254(17) 0.0377(12) Uani 1 1 d . . . . .
C3 C 0.35689(9) 0.33909(9) 0.44035(18) 0.0323(11) Uani 1 1 d . . . . .
C4 C 0.36282(9) 0.33805(8) 0.49672(18) 0.0301(10) Uani 1 1 d . . . . .
C5 C 0.39232(9) 0.33546(8) 0.51313(18) 0.0321(11) Uani 1 1 d . . . . .
H5 H 0.397088 0.333750 0.550972 0.038 Uiso 1 1 calc R U . . .
C6 C 0.41433(9) 0.33546(9) 0.47294(18) 0.0332(11) Uani 1 1 d . . . . .
C7 C 0.44542(9) 0.32802(9) 0.4701(2) 0.0378(12) Uani 1 1 d . . . . .
C8 C 0.46234(9) 0.31538(10) 0.51057(18) 0.0369(11) Uani 1 1 d . . . . .
C9 C 0.45675(10) 0.31721(10) 0.56743(19) 0.0418(12) Uani 1 1 d . . . . .
H9 H 0.441619 0.329502 0.579957 0.050 Uiso 1 1 calc R U . . .
C10 C 0.47276(11) 0.30154(11) 0.6057(2) 0.0533(14) Uani 1 1 d . . . . .
H10 H 0.468761 0.303784 0.643731 0.064 Uiso 1 1 calc R U . . .
C11 C 0.49495(11) 0.28226(11) 0.5888(2) 0.0522(14) Uani 1 1 d . . . . .
C12 C 0.50130(10) 0.28149(10) 0.5337(2) 0.0484(13) Uani 1 1 d . . . . .
H12 H 0.517074 0.269771 0.522203 0.058 Uiso 1 1 calc R U . . .
C13 C 0.48602(9) 0.29689(10) 0.49338(19) 0.0398(12) Uani 1 1 d . . . . .
C14 C 0.49287(9) 0.29474(10) 0.43544(18) 0.0362(11) Uani 1 1 d . . . . .
C15 C 0.51134(9) 0.27270(10) 0.4168(2) 0.0436(12) Uani 1 1 d . . . . .
H15 H 0.519032 0.259275 0.442769 0.052 Uiso 1 1 calc R U . . .
C16 C 0.51895(10) 0.26956(10) 0.3618(2) 0.0443(12) Uani 1 1 d . . . . .
C17 C 0.50940(9) 0.29153(10) 0.32590(19) 0.0415(12) Uani 1 1 d . . . . .
H17 H 0.515907 0.291087 0.288891 0.050 Uiso 1 1 calc R U . . .
C18 C 0.49089(9) 0.31394(9) 0.34164(19) 0.0386(12) Uani 1 1 d . . . . .
C19 C 0.48947(9) 0.33808(10) 0.29896(18) 0.0382(11) Uani 1 1 d . . . . .
C20 C 0.51570(10) 0.35178(10) 0.29024(19) 0.0437(12) Uani 1 1 d . . . . .
H20 H 0.530368 0.349656 0.317119 0.052 Uiso 1 1 calc R U . . .
C21 C 0.52142(10) 0.36877(10) 0.2429(2) 0.0472(13) Uani 1 1 d . . . . .
C22 C 0.50121(10) 0.36935(10) 0.2015(2) 0.0468(13) Uani 1 1 d . . . . .
H22 H 0.505820 0.378733 0.167793 0.056 Uiso 1 1 calc R U . . .
C23 C 0.47420(9) 0.35659(9) 0.20775(18) 0.0347(11) Uani 1 1 d . . . . .
C24 C 0.45303(9) 0.35531(9) 0.16328(19) 0.0349(11) Uani 1 1 d . . . . .
C25 C 0.46102(10) 0.36208(10) 0.1083(2) 0.0439(12) Uani 1 1 d . . . . .
H25 H 0.480133 0.368420 0.101349 0.053 Uiso 1 1 calc R U . . .
C26 C 0.44221(10) 0.35984(10) 0.0644(2) 0.0440(12) Uani 1 1 d . . . . .
C27 C 0.41413(10) 0.35081(10) 0.0761(2) 0.0461(13) Uani 1 1 d . . . . .
H27 H 0.400873 0.348597 0.046677 0.055 Uiso 1 1 calc R U . . .
C28 C 0.40517(10) 0.34504(9) 0.12863(19) 0.0404(12) Uani 1 1 d . . . . .
H28 H 0.385622 0.340108 0.135139 0.048 Uiso 1 1 calc R U . . .
C29 C 0.42451(9) 0.34633(9) 0.17322(18) 0.0338(11) Uani 1 1 d . . . . .
C30 C 0.41632(9) 0.33939(9) 0.22833(18) 0.0331(11) Uani 1 1 d . . . . .
C31 C 0.43716(9) 0.33761(8) 0.27000(18) 0.0325(11) Uani 1 1 d . . . . .
C32 C 0.42301(9) 0.33725(8) 0.32382(18) 0.0319(11) Uani 1 1 d . . . . .
C33 C 0.42997(9) 0.33682(8) 0.37887(18) 0.0318(11) Uani 1 1 d . . . . .
C34 C 0.45449(9) 0.32902(9) 0.41436(19) 0.0357(11) Uani 1 1 d . . . . .
C35 C 0.48012(9) 0.31362(9) 0.39642(18) 0.0334(11) Uani 1 1 d . . . . .
C36 C 0.46689(9) 0.34353(9) 0.25970(18) 0.0357(11) Uani 1 1 d . . . . .
C37 C 0.51039(13) 0.26364(13) 0.6317(2) 0.0719(18) Uani 1 1 d . . . . .
C38 C 0.52332(14) 0.28540(16) 0.6774(3) 0.102(2) Uani 1 1 d . . . . .
H38A H 0.536419 0.299390 0.659825 0.153 Uiso 1 1 calc R U . . .
H38B H 0.533829 0.274003 0.704994 0.153 Uiso 1 1 calc R U . . .
H38C H 0.507589 0.296090 0.695184 0.153 Uiso 1 1 calc R U . . .
C39 C 0.53727(14) 0.24857(17) 0.6082(3) 0.105(3) Uani 1 1 d . . . . .
H39A H 0.531644 0.235386 0.578231 0.157 Uiso 1 1 calc R U . . .
H39B H 0.546754 0.237251 0.637238 0.157 Uiso 1 1 calc R U . . .
H39C H 0.550552 0.263464 0.594082 0.157 Uiso 1 1 calc R U . . .
C40 C 0.48895(15) 0.24380(15) 0.6616(3) 0.091(2) Uani 1 1 d . . . . .
H40A H 0.475896 0.256885 0.682355 0.109 Uiso 1 1 calc R U . . .
H40B H 0.500078 0.232595 0.689184 0.109 Uiso 1 1 calc R U . . .
C41 C 0.46905(15) 0.22065(15) 0.6301(3) 0.097(2) Uani 1 1 d D U . . .
C42 C 0.4573(4) 0.2015(3) 0.6769(5) 0.132(5) Uani 0.721(17) 1 d D U P A 1
H42A H 0.441802 0.189016 0.662735 0.198 Uiso 0.721(17) 1 calc R U P A 1
H42B H 0.449720 0.214124 0.706150 0.198 Uiso 0.721(17) 1 calc R U P A 1
H42C H 0.472725 0.189214 0.691557 0.198 Uiso 0.721(17) 1 calc R U P A 1
C43 C 0.4867(3) 0.2030(3) 0.5887(5) 0.114(5) Uani 0.721(17) 1 d D U P A 1
H43A H 0.474719 0.187412 0.573025 0.171 Uiso 0.721(17) 1 calc R U P A 1
H43B H 0.503309 0.194281 0.607275 0.171 Uiso 0.721(17) 1 calc R U P A 1
H43C H 0.493336 0.215997 0.559227 0.171 Uiso 0.721(17) 1 calc R U P A 1
C44 C 0.4447(3) 0.2373(3) 0.6020(6) 0.096(4) Uani 0.721(17) 1 d D U P A 1
H44A H 0.452789 0.251302 0.575667 0.144 Uiso 0.721(17) 1 calc R U P A 1
H44B H 0.433427 0.247805 0.629656 0.144 Uiso 0.721(17) 1 calc R U P A 1
H44C H 0.432300 0.223343 0.582515 0.144 Uiso 0.721(17) 1 calc R U P A 1
C45 C 0.53421(11) 0.24113(11) 0.3433(2) 0.0530(14) Uani 1 1 d . . . . .
C46 C 0.54306(13) 0.24280(13) 0.2826(2) 0.0772(19) Uani 1 1 d . . . . .
H46A H 0.525953 0.245894 0.259824 0.116 Uiso 1 1 calc R U . . .
H46B H 0.552429 0.224426 0.271878 0.116 Uiso 1 1 calc R U . . .
H46C H 0.556447 0.259164 0.277389 0.116 Uiso 1 1 calc R U . . .
C47 C 0.51166(12) 0.21733(12) 0.3475(3) 0.080(2) Uani 1 1 d . . . . .
H47A H 0.504749 0.216109 0.385540 0.121 Uiso 1 1 calc R U . . .
H47B H 0.520072 0.198487 0.336762 0.121 Uiso 1 1 calc R U . . .
H47C H 0.495541 0.221994 0.323110 0.121 Uiso 1 1 calc R U . . .
C48 C 0.55965(12) 0.23255(12) 0.3793(2) 0.0663(17) Uani 1 1 d . . . . .
H48A H 0.564476 0.212106 0.369184 0.080 Uiso 1 1 calc R U . . .
H48B H 0.552155 0.231778 0.417407 0.080 Uiso 1 1 calc R U . . .
C49 C 0.58846(13) 0.24898(13) 0.3827(3) 0.0737(18) Uani 1 1 d . . . . .
C50 C 0.58402(13) 0.28194(14) 0.3885(3) 0.099(2) Uani 1 1 d . . . . .
H50A H 0.575280 0.289650 0.354758 0.149 Uiso 1 1 calc R U . . .
H50B H 0.602612 0.291508 0.394559 0.149 Uiso 1 1 calc R U . . .
H50C H 0.571312 0.285874 0.419733 0.149 Uiso 1 1 calc R U . . .
C51 C 0.60755(14) 0.24247(15) 0.3331(3) 0.099(2) Uani 1 1 d . . . . .
H51A H 0.609663 0.221198 0.328910 0.148 Uiso 1 1 calc R U . . .
H51B H 0.626504 0.251356 0.338715 0.148 Uiso 1 1 calc R U . . .
H51C H 0.598731 0.250667 0.299912 0.148 Uiso 1 1 calc R U . . .
C52 C 0.60464(15) 0.23756(16) 0.4337(3) 0.113(3) Uani 1 1 d . . . . .
H52A H 0.592423 0.239687 0.466251 0.169 Uiso 1 1 calc R U . . .
H52B H 0.622339 0.248899 0.438741 0.169 Uiso 1 1 calc R U . . .
H52C H 0.609460 0.216817 0.428438 0.169 Uiso 1 1 calc R U . . .
C53 C 0.55076(11) 0.38425(12) 0.2376(2) 0.0623(15) Uani 1 1 d . . . . .
C54 C 0.55213(12) 0.40485(13) 0.1889(3) 0.083(2) Uani 1 1 d . . . . .
H54A H 0.552119 0.393423 0.154749 0.125 Uiso 1 1 calc R U . . .
H54B H 0.569764 0.416558 0.190941 0.125 Uiso 1 1 calc R U . . .
H54C H 0.535398 0.417904 0.189400 0.125 Uiso 1 1 calc R U . . .
C55 C 0.55483(12) 0.40368(14) 0.2891(3) 0.087(2) Uani 1 1 d . . . . .
H55A H 0.537711 0.415885 0.294412 0.130 Uiso 1 1 calc R U . . .
H55B H 0.571678 0.416297 0.284042 0.130 Uiso 1 1 calc R U . . .
H55C H 0.557670 0.391187 0.321406 0.130 Uiso 1 1 calc R U . . .
C56 C 0.57647(12) 0.36234(13) 0.2382(3) 0.0774(18) Uani 1 1 d . . . . .
H56A H 0.594174 0.374354 0.236269 0.093 Uiso 1 1 calc R U . . .
H56B H 0.576421 0.352948 0.274890 0.093 Uiso 1 1 calc R U . . .
C57 C 0.58015(13) 0.33746(15) 0.1959(3) 0.097(2) Uani 1 1 d D U . . .
C58 C 0.6097(3) 0.3225(5) 0.2072(6) 0.140(5) Uani 0.830(11) 1 d D U P B 1
H58A H 0.625258 0.335920 0.197163 0.210 Uiso 0.830(11) 1 calc R U P B 1
H58B H 0.611201 0.304529 0.185159 0.210 Uiso 0.830(11) 1 calc R U P B 1
H58C H 0.611168 0.317518 0.246287 0.210 Uiso 0.830(11) 1 calc R U P B 1
C59 C 0.55728(17) 0.31337(17) 0.2027(4) 0.109(4) Uani 0.830(11) 1 d D U P B 1
H59A H 0.558549 0.305037 0.239746 0.164 Uiso 0.830(11) 1 calc R U P B 1
H59B H 0.560589 0.297889 0.175444 0.164 Uiso 0.830(11) 1 calc R U P B 1
H59C H 0.538128 0.321820 0.197155 0.164 Uiso 0.830(11) 1 calc R U P B 1
C60 C 0.5777(3) 0.3470(3) 0.1350(4) 0.130(4) Uani 0.830(11) 1 d D U P B 1
H60A H 0.558854 0.356116 0.128835 0.195 Uiso 0.830(11) 1 calc R U P B 1
H60B H 0.579673 0.329800 0.111215 0.195 Uiso 0.830(11) 1 calc R U P B 1
H60C H 0.592875 0.361168 0.126529 0.195 Uiso 0.830(11) 1 calc R U P B 1
C61 C 0.45129(11) 0.36459(12) 0.0046(2) 0.0572(15) Uani 1 1 d . . . . .
C62 C 0.48256(11) 0.37490(15) -0.0001(2) 0.084(2) Uani 1 1 d . . . . .
H62A H 0.485139 0.392907 0.021347 0.126 Uiso 1 1 calc R U . . .
H62B H 0.487159 0.378771 -0.038756 0.126 Uiso 1 1 calc R U . . .
H62C H 0.495384 0.359621 0.014097 0.126 Uiso 1 1 calc R U . . .
C63 C 0.45002(15) 0.33378(14) -0.0238(3) 0.089(2) Uani 1 1 d . . . . .
H63A H 0.455938 0.335632 -0.062312 0.133 Uiso 1 1 calc R U . . .
H63B H 0.430337 0.326184 -0.022088 0.133 Uiso 1 1 calc R U . . .
H63C H 0.463005 0.320245 -0.004739 0.133 Uiso 1 1 calc R U . . .
C64 C 0.43014(11) 0.38415(12) -0.0287(2) 0.0577(15) Uani 1 1 d . . . . .
H64A H 0.436473 0.383157 -0.067507 0.069 Uiso 1 1 calc R U . . .
H64B H 0.411197 0.374301 -0.027022 0.069 Uiso 1 1 calc R U . . .
C65 C 0.42470(12) 0.41642(13) -0.0163(2) 0.0644(16) Uani 1 1 d . . . . .
C66 C 0.44989(15) 0.43611(15) -0.0303(3) 0.100(2) Uani 1 1 d . . . . .
H66A H 0.465791 0.432131 -0.004903 0.150 Uiso 1 1 calc R U . . .
H66B H 0.444040 0.456681 -0.026829 0.150 Uiso 1 1 calc R U . . .
H66C H 0.456138 0.432268 -0.068058 0.150 Uiso 1 1 calc R U . . .
C67 C 0.39991(16) 0.42585(16) -0.0542(3) 0.107(2) Uani 1 1 d . . . . .
H67A H 0.406681 0.426405 -0.092332 0.160 Uiso 1 1 calc R U . . .
H67B H 0.393172 0.445379 -0.043375 0.160 Uiso 1 1 calc R U . . .
H67C H 0.384078 0.411771 -0.051006 0.160 Uiso 1 1 calc R U . . .
C68 C 0.41601(11) 0.42232(12) 0.0431(2) 0.0609(15) Uani 1 1 d . . . . .
H68A H 0.399085 0.410508 0.052375 0.091 Uiso 1 1 calc R U . . .
H68B H 0.411434 0.443171 0.047579 0.091 Uiso 1 1 calc R U . . .
H68C H 0.431920 0.417082 0.067644 0.091 Uiso 1 1 calc R U . . .
C60A C 0.6019(11) 0.3526(10) 0.157(2) 0.117(12) Uani 0.170(11) 1 d D U P B 2
H60D H 0.594265 0.371237 0.145384 0.176 Uiso 0.170(11) 1 d R U P B 2
H60E H 0.604715 0.340397 0.125124 0.176 Uiso 0.170(11) 1 d R U P B 2
H60F H 0.619905 0.355577 0.175154 0.176 Uiso 0.170(11) 1 d R U P B 2
C59A C 0.5517(6) 0.333529 0.164(2) 0.134(12) Uani 0.170(11) 1 d D U P B 2
H59D H 0.544209 0.313696 0.170418 0.202 Uiso 0.170(11) 1 calc R U P B 2
H59E H 0.555068 0.336446 0.124818 0.202 Uiso 0.170(11) 1 calc R U P B 2
H59F H 0.537596 0.347951 0.177233 0.202 Uiso 0.170(11) 1 calc R U P B 2
C44A C 0.4757(9) 0.1877(4) 0.6199(18) 0.139(11) Uani 0.279(17) 1 d D U P A 2
H44D H 0.477185 0.184156 0.580244 0.209 Uiso 0.279(17) 1 calc R U P A 2
H44E H 0.460224 0.175704 0.635252 0.209 Uiso 0.279(17) 1 calc R U P A 2
H44F H 0.493931 0.182598 0.637645 0.209 Uiso 0.279(17) 1 calc R U P A 2
C43A C 0.4529(7) 0.2285(10) 0.5768(10) 0.110(10) Uani 0.279(17) 1 d D U P A 2
H43D H 0.456620 0.249077 0.567377 0.164 Uiso 0.279(17) 1 calc R U P A 2
H43E H 0.432237 0.225612 0.582200 0.164 Uiso 0.279(17) 1 calc R U P A 2
H43F H 0.459632 0.215870 0.546841 0.164 Uiso 0.279(17) 1 calc R U P A 2
C42A C 0.4425(7) 0.2154(10) 0.6670(17) 0.145(11) Uani 0.279(17) 1 d D U P A 2
H42D H 0.431841 0.199011 0.652902 0.218 Uiso 0.279(17) 1 d R U P A 2
H42E H 0.430591 0.232571 0.666792 0.218 Uiso 0.279(17) 1 d R U P A 2
H42F H 0.448551 0.211271 0.703962 0.218 Uiso 0.279(17) 1 d R U P A 2
C58A C 0.6038(13) 0.321(2) 0.229(3) 0.125(14) Uani 0.170(11) 1 d D U P B 2
H58D H 0.613648 0.335199 0.252896 0.187 Uiso 0.170(11) 1 calc R U P B 2
H58E H 0.617771 0.312768 0.202902 0.187 Uiso 0.170(11) 1 calc R U P B 2
H58F H 0.595132 0.305641 0.250607 0.187 Uiso 0.170(11) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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
C2 C1 C6 120.6(4) . . ?
C2 C1 C33 122.4(4) . . ?
C6 C1 C33 116.1(4) . . ?
C1 C2 C2 119.6(5) . 3 ?
C3 C2 C1 121.2(4) . . ?
C3 C2 C2 118.7(5) . 3 ?
C2 C3 C4 121.1(4) . . ?
C2 C3 C32 123.7(4) . 3 ?
C4 C3 C32 115.1(4) . 3 ?
C3 C4 C5 117.6(4) . . ?
C3 C4 C30 102.6(3) . 3 ?
C5 C4 C30 139.7(4) . 3 ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 118.9(4) . . ?
C1 C6 C7 103.1(4) . . ?
C5 C6 C7 137.4(4) . . ?
C8 C7 C6 127.8(4) . . ?
C8 C7 C34 121.5(4) . . ?
C34 C7 C6 109.1(4) . . ?
C7 C8 C9 124.6(4) . . ?
C7 C8 C13 117.9(4) . . ?
C9 C8 C13 117.2(4) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(4) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(5) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C37 119.4(5) . . ?
C12 C11 C10 117.1(4) . . ?
C12 C11 C37 123.5(4) . . ?
C11 C12 H12 117.9 . . ?
C11 C12 C13 124.2(4) . . ?
C13 C12 H12 117.9 . . ?
C12 C13 C8 118.4(4) . . ?
C12 C13 C14 122.4(4) . . ?
C14 C13 C8 119.2(4) . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 C35 118.6(4) . . ?
C35 C14 C13 121.4(4) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 C14 122.9(4) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C17 116.4(4) . . ?
C15 C16 C45 118.9(4) . . ?
C17 C16 C45 124.3(4) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 C16 123.4(4) . . ?
C18 C17 H17 118.3 . . ?
C17 C18 C19 111.9(4) . . ?
C17 C18 C35 117.9(4) . . ?
C35 C18 C19 129.3(4) . . ?
C20 C19 C18 113.2(4) . . ?
C20 C19 C36 117.5(4) . . ?
C36 C19 C18 127.7(4) . . ?
C19 C20 H20 118.8 . . ?
C19 C20 C21 122.5(4) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C53 119.1(5) . . ?
C22 C21 C20 118.5(4) . . ?
C22 C21 C53 122.3(5) . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 121.9(5) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 122.9(4) . . ?
C22 C23 C36 118.8(4) . . ?
C36 C23 C24 118.3(4) . . ?
C25 C24 C23 120.7(4) . . ?
C29 C24 C23 121.2(4) . . ?
C29 C24 C25 118.1(4) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 C24 123.0(4) . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C27 117.1(4) . . ?
C25 C26 C61 123.3(4) . . ?
C27 C26 C61 119.5(4) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 122.0(5) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C28 118.7(4) . . ?
C24 C29 C30 118.5(4) . . ?
C28 C29 C30 122.8(4) . . ?
C29 C30 C4 129.4(4) . 3 ?
C31 C30 C4 109.4(4) . 3 ?
C31 C30 C29 120.3(4) . . ?
C30 C31 C32 109.6(4) . . ?
C30 C31 C36 122.0(4) . . ?
C36 C31 C32 126.4(4) . . ?
C3 C32 C31 102.7(4) 3 . ?
C33 C32 C3 117.5(4) . 3 ?
C33 C32 C31 139.7(4) . . ?
C1 C33 C34 102.0(4) . . ?
C32 C33 C1 117.9(4) . . ?
C32 C33 C34 139.0(4) . . ?
C7 C34 C33 109.7(4) . . ?
C7 C34 C35 121.1(4) . . ?
C35 C34 C33 125.2(4) . . ?
C14 C35 C18 119.2(4) . . ?
C14 C35 C34 116.0(4) . . ?
C18 C35 C34 124.5(4) . . ?
C23 C36 C19 118.8(4) . . ?
C31 C36 C19 123.8(4) . . ?
C31 C36 C23 117.4(4) . . ?
C11 C37 C38 107.8(5) . . ?
C11 C37 C39 112.2(5) . . ?
C11 C37 C40 110.3(5) . . ?
C39 C37 C38 103.2(5) . . ?
C40 C37 C38 106.3(5) . . ?
C40 C37 C39 116.3(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 106.7 . . ?
C37 C40 H40B 106.7 . . ?
C37 C40 C41 122.7(6) . . ?
H40A C40 H40B 106.6 . . ?
C41 C40 H40A 106.7 . . ?
C41 C40 H40B 106.7 . . ?
C42 C41 C40 103.2(7) . . ?
C43 C41 C40 110.6(7) . . ?
C43 C41 C42 112.4(9) . . ?
C44 C41 C40 108.5(7) . . ?
C44 C41 C42 110.5(9) . . ?
C44 C41 C43 111.4(8) . . ?
C44A C41 C40 126.8(15) . . ?
C43A C41 C40 122.1(17) . . ?
C43A C41 C44A 101(2) . . ?
C43A C41 C42A 98(2) . . ?
C42A C41 C40 106.7(19) . . ?
C42A C41 C44A 96(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C16 111.2(4) . . ?
C47 C45 C16 105.2(4) . . ?
C47 C45 C46 106.7(5) . . ?
C47 C45 C48 108.3(5) . . ?
C48 C45 C16 113.8(4) . . ?
C48 C45 C46 111.0(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 105.9 . . ?
C45 C48 H48B 105.9 . . ?
C45 C48 C49 125.6(5) . . ?
H48A C48 H48B 106.2 . . ?
C49 C48 H48A 105.9 . . ?
C49 C48 H48B 105.9 . . ?
C48 C49 C52 107.7(5) . . ?
C50 C49 C48 111.6(5) . . ?
C50 C49 C51 110.1(6) . . ?
C50 C49 C52 109.0(5) . . ?
C51 C49 C48 111.7(5) . . ?
C51 C49 C52 106.6(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C21 C53 C55 107.6(4) . . ?
C21 C53 C56 112.7(4) . . ?
C54 C53 C21 112.8(5) . . ?
C54 C53 C55 105.9(5) . . ?
C54 C53 C56 111.9(5) . . ?
C55 C53 C56 105.4(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 106.5 . . ?
C53 C56 H56B 106.5 . . ?
H56A C56 H56B 106.5 . . ?
C57 C56 C53 123.4(5) . . ?
C57 C56 H56A 106.5 . . ?
C57 C56 H56B 106.5 . . ?
C56 C57 C58 107.7(10) . . ?
C56 C57 C60 115.0(6) . . ?
C56 C57 C60A 98.8(19) . . ?
C56 C57 C59A 108.9(15) . . ?
C56 C57 C58A 95(4) . . ?
C59 C57 C56 112.2(5) . . ?
C59 C57 C58 106.1(10) . . ?
C59 C57 C60 104.6(8) . . ?
C60 C57 C58 110.9(8) . . ?
C59A C57 C60A 108(3) . . ?
C59A C57 C58A 144(4) . . ?
C58A C57 C60A 94(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C26 C61 C62 112.1(4) . . ?
C26 C61 C63 106.4(4) . . ?
C26 C61 C64 113.7(4) . . ?
C62 C61 C63 106.1(5) . . ?
C62 C61 C64 112.7(4) . . ?
C64 C61 C63 105.2(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 106.4 . . ?
C61 C64 H64B 106.4 . . ?
H64A C64 H64B 106.4 . . ?
C65 C64 C61 123.8(4) . . ?
C65 C64 H64A 106.4 . . ?
C65 C64 H64B 106.4 . . ?
C64 C65 C67 106.1(5) . . ?
C64 C65 C68 113.7(4) . . ?
C66 C65 C64 113.6(5) . . ?
C66 C65 C67 106.3(5) . . ?
C66 C65 C68 108.2(5) . . ?
C68 C65 C67 108.6(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C57 C60A H60D 109.3 . . ?
C57 C60A H60E 108.8 . . ?
C57 C60A H60F 110.2 . . ?
H60D C60A H60E 109.4 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C57 C59A H59D 109.5 . . ?
C57 C59A H59E 109.5 . . ?
C57 C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C41 C44A H44D 109.5 . . ?
C41 C44A H44E 109.5 . . ?
C41 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C41 C43A H43D 109.5 . . ?
C41 C43A H43E 109.5 . . ?
C41 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C41 C42A H42D 109.1 . . ?
C41 C42A H42E 109.4 . . ?
C41 C42A H42F 109.9 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C57 C58A H58D 109.5 . . ?
C57 C58A H58E 109.5 . . ?
C57 C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
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
C1 C2 1.377(6) . ?
C1 C6 1.389(6) . ?
C1 C33 1.441(6) . ?
C2 C2 1.379(8) 3 ?
C2 C3 1.365(6) . ?
C3 C4 1.399(6) . ?
C3 C32 1.436(6) 3 ?
C4 C5 1.434(5) . ?
C4 C30 1.487(6) 3 ?
C5 H5 0.9500 . ?
C5 C6 1.416(6) . ?
C6 C7 1.487(6) . ?
C7 C8 1.386(6) . ?
C7 C34 1.420(6) . ?
C8 C9 1.410(6) . ?
C8 C13 1.449(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.416(6) . ?
C11 C12 1.373(6) . ?
C11 C37 1.524(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(6) . ?
C13 C14 1.448(6) . ?
C14 C15 1.398(6) . ?
C14 C35 1.412(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(6) . ?
C16 C17 1.401(6) . ?
C16 C45 1.545(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(6) . ?
C18 C19 1.514(6) . ?
C18 C35 1.424(6) . ?
C19 C20 1.387(6) . ?
C19 C36 1.441(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.413(6) . ?
C21 C22 1.378(6) . ?
C21 C53 1.542(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(6) . ?
C23 C24 1.464(6) . ?
C23 C36 1.438(6) . ?
C24 C25 1.422(6) . ?
C24 C29 1.409(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(6) . ?
C26 C27 1.399(6) . ?
C26 C61 1.531(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.369(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.411(6) . ?
C29 C30 1.429(6) . ?
C30 C31 1.405(6) . ?
C31 C32 1.465(6) . ?
C31 C36 1.431(6) . ?
C32 C33 1.378(6) . ?
C33 C34 1.474(6) . ?
C34 C35 1.451(6) . ?
C37 C38 1.606(8) . ?
C37 C39 1.537(8) . ?
C37 C40 1.530(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.599(9) . ?
C41 C42 1.534(8) . ?
C41 C43 1.528(8) . ?
C41 C44 1.524(8) . ?
C41 C44A 1.552(10) . ?
C41 C43A 1.541(10) . ?
C41 C42A 1.544(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.533(7) . ?
C45 C47 1.513(7) . ?
C45 C48 1.524(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.538(8) . ?
C49 C50 1.523(8) . ?
C49 C51 1.527(8) . ?
C49 C52 1.541(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.513(7) . ?
C53 C55 1.545(8) . ?
C53 C56 1.558(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.540(9) . ?
C57 C58 1.559(8) . ?
C57 C59 1.538(7) . ?
C57 C60 1.548(8) . ?
C57 C60A 1.551(10) . ?
C57 C59A 1.544(10) . ?
C57 C58A 1.546(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.533(7) . ?
C61 C63 1.566(8) . ?
C61 C64 1.555(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.523(8) . ?
C65 C66 1.515(8) . ?
C65 C67 1.537(8) . ?
C65 C68 1.526(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C60A H60D 0.9598 . ?
C60A H60E 0.9601 . ?
C60A H60F 0.9598 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C42A H42D 0.9599 . ?
C42A H42E 0.9603 . ?
C42A H42F 0.9601 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
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 5.6(6) . . . . ?
C1 C2 C3 C32 -172.8(4) . . . 3 ?
C1 C6 C7 C8 -163.9(4) . . . . ?
C1 C6 C7 C34 1.7(4) . . . . ?
C1 C33 C34 C7 -1.0(4) . . . . ?
C1 C33 C34 C35 156.4(4) . . . . ?
C2 C1 C6 C5 -5.5(6) . . . . ?
C2 C1 C6 C7 167.0(4) . . . . ?
C2 C1 C33 C32 3.2(6) . . . . ?
C2 C1 C33 C34 -167.0(4) . . . . ?
C2 C2 C3 C4 177.9(3) 3 . . . ?
C2 C2 C3 C32 -0.5(5) 3 . . 3 ?
C2 C3 C4 C5 -7.5(6) . . . . ?
C2 C3 C4 C30 174.0(4) . . . 3 ?
C3 C4 C5 C6 3.0(6) . . . . ?
C3 C32 C33 C1 -2.6(5) 3 . . . ?
C3 C32 C33 C34 162.8(5) 3 . . . ?
C4 C5 C6 C1 3.3(6) . . . . ?
C4 C5 C6 C7 -165.8(4) . . . . ?
C4 C30 C31 C32 -4.1(5) 3 . . . ?
C4 C30 C31 C36 -168.7(4) 3 . . . ?
C5 C6 C7 C8 6.3(8) . . . . ?
C5 C6 C7 C34 171.9(5) . . . . ?
C6 C1 C2 C2 -171.2(3) . . . 3 ?
C6 C1 C2 C3 1.1(6) . . . . ?
C6 C1 C33 C32 172.5(4) . . . . ?
C6 C1 C33 C34 2.2(5) . . . . ?
C6 C7 C8 C9 -25.4(7) . . . . ?
C6 C7 C8 C13 149.0(4) . . . . ?
C6 C7 C34 C33 -0.4(5) . . . . ?
C6 C7 C34 C35 -158.9(4) . . . . ?
C7 C8 C9 C10 173.1(4) . . . . ?
C7 C8 C13 C12 -173.2(4) . . . . ?
C7 C8 C13 C14 6.2(6) . . . . ?
C7 C34 C35 C14 8.3(6) . . . . ?
C7 C34 C35 C18 -178.9(4) . . . . ?
C8 C7 C34 C33 166.3(4) . . . . ?
C8 C7 C34 C35 7.9(6) . . . . ?
C8 C9 C10 C11 -1.9(7) . . . . ?
C8 C13 C14 C15 -166.6(4) . . . . ?
C8 C13 C14 C35 10.1(6) . . . . ?
C9 C8 C13 C12 1.6(6) . . . . ?
C9 C8 C13 C14 -178.9(4) . . . . ?
C9 C10 C11 C12 4.8(7) . . . . ?
C9 C10 C11 C37 -175.1(5) . . . . ?
C10 C11 C12 C13 -4.6(8) . . . . ?
C10 C11 C37 C38 -56.3(7) . . . . ?
C10 C11 C37 C39 -169.3(6) . . . . ?
C10 C11 C37 C40 59.4(7) . . . . ?
C11 C12 C13 C8 1.4(7) . . . . ?
C11 C12 C13 C14 -178.0(5) . . . . ?
C11 C37 C40 C41 57.8(7) . . . . ?
C12 C11 C37 C38 123.8(6) . . . . ?
C12 C11 C37 C39 10.8(8) . . . . ?
C12 C11 C37 C40 -120.6(6) . . . . ?
C12 C13 C14 C15 12.8(7) . . . . ?
C12 C13 C14 C35 -170.5(4) . . . . ?
C13 C8 C9 C10 -1.3(6) . . . . ?
C13 C14 C15 C16 -179.5(4) . . . . ?
C13 C14 C35 C18 169.8(4) . . . . ?
C13 C14 C35 C34 -16.9(6) . . . . ?
C14 C15 C16 C17 6.1(7) . . . . ?
C14 C15 C16 C45 -167.5(4) . . . . ?
C15 C14 C35 C18 -13.4(6) . . . . ?
C15 C14 C35 C34 159.8(4) . . . . ?
C15 C16 C17 C18 -6.4(7) . . . . ?
C15 C16 C45 C46 -175.3(4) . . . . ?
C15 C16 C45 C47 69.5(6) . . . . ?
C15 C16 C45 C48 -49.0(6) . . . . ?
C16 C17 C18 C19 167.2(4) . . . . ?
C16 C17 C18 C35 -3.0(7) . . . . ?
C16 C45 C48 C49 -69.6(7) . . . . ?
C17 C16 C45 C46 11.6(7) . . . . ?
C17 C16 C45 C47 -103.6(6) . . . . ?
C17 C16 C45 C48 137.9(5) . . . . ?
C17 C18 C19 C20 -61.8(5) . . . . ?
C17 C18 C19 C36 103.2(5) . . . . ?
C17 C18 C35 C14 13.0(6) . . . . ?
C17 C18 C35 C34 -159.6(4) . . . . ?
C18 C19 C20 C21 162.0(4) . . . . ?
C18 C19 C36 C23 -149.7(4) . . . . ?
C18 C19 C36 C31 32.5(7) . . . . ?
C19 C18 C35 C14 -155.2(4) . . . . ?
C19 C18 C35 C34 32.2(7) . . . . ?
C19 C20 C21 C22 -6.5(7) . . . . ?
C19 C20 C21 C53 177.6(4) . . . . ?
C20 C19 C36 C23 14.8(6) . . . . ?
C20 C19 C36 C31 -163.0(4) . . . . ?
C20 C21 C22 C23 7.5(7) . . . . ?
C20 C21 C53 C54 -172.0(5) . . . . ?
C20 C21 C53 C55 -55.6(6) . . . . ?
C20 C21 C53 C56 60.2(6) . . . . ?
C21 C22 C23 C24 -176.1(4) . . . . ?
C21 C22 C23 C36 2.6(7) . . . . ?
C21 C53 C56 C57 59.1(7) . . . . ?
C22 C21 C53 C54 12.2(7) . . . . ?
C22 C21 C53 C55 128.6(5) . . . . ?
C22 C21 C53 C56 -115.6(5) . . . . ?
C22 C23 C24 C25 12.2(6) . . . . ?
C22 C23 C24 C29 -170.2(4) . . . . ?
C22 C23 C36 C19 -14.0(6) . . . . ?
C22 C23 C36 C31 164.0(4) . . . . ?
C23 C24 C25 C26 176.8(4) . . . . ?
C23 C24 C29 C28 -178.9(4) . . . . ?
C23 C24 C29 C30 2.1(6) . . . . ?
C24 C23 C36 C19 164.8(4) . . . . ?
C24 C23 C36 C31 -17.3(6) . . . . ?
C24 C25 C26 C27 0.8(7) . . . . ?
C24 C25 C26 C61 -174.7(4) . . . . ?
C24 C29 C30 C4 159.9(4) . . . 3 ?
C24 C29 C30 C31 -8.8(6) . . . . ?
C25 C24 C29 C28 -1.3(6) . . . . ?
C25 C24 C29 C30 179.8(4) . . . . ?
C25 C26 C27 C28 1.6(7) . . . . ?
C25 C26 C61 C62 -5.5(7) . . . . ?
C25 C26 C61 C63 110.0(5) . . . . ?
C25 C26 C61 C64 -134.7(5) . . . . ?
C26 C27 C28 C29 -3.8(7) . . . . ?
C26 C61 C64 C65 65.1(6) . . . . ?
C27 C26 C61 C62 179.1(5) . . . . ?
C27 C26 C61 C63 -65.4(6) . . . . ?
C27 C26 C61 C64 49.9(6) . . . . ?
C27 C28 C29 C24 3.6(6) . . . . ?
C27 C28 C29 C30 -177.5(4) . . . . ?
C28 C29 C30 C4 -19.0(7) . . . 3 ?
C28 C29 C30 C31 172.3(4) . . . . ?
C29 C24 C25 C26 -0.9(6) . . . . ?
C29 C30 C31 C32 166.6(4) . . . . ?
C29 C30 C31 C36 2.1(6) . . . . ?
C30 C4 C5 C6 -179.2(4) 3 . . . ?
C30 C31 C32 C3 -0.3(4) . . . 3 ?
C30 C31 C32 C33 -177.2(5) . . . . ?
C30 C31 C36 C19 -171.0(4) . . . . ?
C30 C31 C36 C23 11.1(6) . . . . ?
C31 C32 C33 C1 174.0(5) . . . . ?
C31 C32 C33 C34 -20.6(9) . . . . ?
C32 C3 C4 C5 171.1(3) 3 . . . ?
C32 C3 C4 C30 -7.5(5) 3 . . 3 ?
C32 C31 C36 C19 27.2(6) . . . . ?
C32 C31 C36 C23 -150.7(4) . . . . ?
C32 C33 C34 C7 -167.8(5) . . . . ?
C32 C33 C34 C35 -10.5(8) . . . . ?
C33 C1 C2 C2 -2.4(5) . . . 3 ?
C33 C1 C2 C3 169.9(4) . . . . ?
C33 C1 C6 C5 -175.0(4) . . . . ?
C33 C1 C6 C7 -2.5(5) . . . . ?
C33 C34 C35 C14 -146.6(4) . . . . ?
C33 C34 C35 C18 26.2(7) . . . . ?
C34 C7 C8 C9 170.6(4) . . . . ?
C34 C7 C8 C13 -15.0(6) . . . . ?
C35 C14 C15 C16 3.6(7) . . . . ?
C35 C18 C19 C20 107.0(5) . . . . ?
C35 C18 C19 C36 -87.9(6) . . . . ?
C36 C19 C20 C21 -4.7(7) . . . . ?
C36 C23 C24 C25 -166.6(4) . . . . ?
C36 C23 C24 C29 11.0(6) . . . . ?
C36 C31 C32 C3 163.4(4) . . . 3 ?
C36 C31 C32 C33 -13.5(8) . . . . ?
C37 C11 C12 C13 175.3(5) . . . . ?
C37 C40 C41 C42 166.9(9) . . . . ?
C37 C40 C41 C43 46.5(9) . . . . ?
C37 C40 C41 C44 -75.9(10) . . . . ?
C37 C40 C41 C44A 93(2) . . . . ?
C37 C40 C41 C43A -44.7(19) . . . . ?
C37 C40 C41 C42A -156(2) . . . . ?
C38 C37 C40 C41 174.4(5) . . . . ?
C39 C37 C40 C41 -71.4(7) . . . . ?
C45 C16 C17 C18 166.8(4) . . . . ?
C45 C48 C49 C50 46.6(8) . . . . ?
C45 C48 C49 C51 -77.1(7) . . . . ?
C45 C48 C49 C52 166.2(5) . . . . ?
C46 C45 C48 C49 56.8(7) . . . . ?
C47 C45 C48 C49 173.7(5) . . . . ?
C53 C21 C22 C23 -176.7(4) . . . . ?
C53 C56 C57 C58 174.9(8) . . . . ?
C53 C56 C57 C59 -68.7(9) . . . . ?
C53 C56 C57 C60 50.6(9) . . . . ?
C53 C56 C57 C60A 99(3) . . . . ?
C53 C56 C57 C59A -13.6(18) . . . . ?
C53 C56 C57 C58A -167(3) . . . . ?
C54 C53 C56 C57 -69.2(7) . . . . ?
C55 C53 C56 C57 176.2(5) . . . . ?
C61 C26 C27 C28 177.2(4) . . . . ?
C61 C64 C65 C66 70.4(7) . . . . ?
C61 C64 C65 C67 -173.2(5) . . . . ?
C61 C64 C65 C68 -53.9(7) . . . . ?
C62 C61 C64 C65 -63.8(7) . . . . ?
C63 C61 C64 C65 -179.0(5) . . . . ?
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 -0.125 0.125 -0.410 1880.1 0.0 ?
2 0.125 0.375 -0.824 1880.1 0.0 ?
3 -0.125 0.625 0.090 1880.1 0.0 ?
4 0.125 0.875 -0.324 1880.1 0.0 ?
5 0.125 0.125 0.125 18.5 0.0 ?
6 0.125 0.625 0.625 18.5 0.0 ?
7 0.375 0.125 -0.375 1880.1 0.0 ?
8 0.375 0.625 -0.875 1880.1 0.0 ?
9 0.375 0.375 0.875 18.5 0.0 ?
10 0.375 0.875 0.375 18.5 0.0 ?
11 0.625 0.375 -0.193 1880.1 0.0 ?
12 0.625 0.875 -0.693 1880.1 0.0 ?
13 0.625 0.125 0.625 18.5 0.0 ?
14 0.625 0.625 0.125 18.5 0.0 ?
15 0.875 0.375 0.375 18.5 0.0 ?
16 0.875 0.875 0.875 18.5 0.0 ?
