#------------------------------------------------------------------------------
#$Date: 2025-11-25 12:03:18 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303359 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/62/1576286.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_1576286
loop_
_publ_author_name
'Kamin, Ashlyn A.'
'Schuster, Nathaniel J.'
'Xie, Haomiao'
'Le, Phuong H.'
'Snook, Kathleen M.'
'Krajewski, Sebastian'
'Kaminsky, Werner'
'Farha, Omar K.'
'Jasti, Ramesh'
'Xiao, Dianne J.'
_publ_section_title
;
 Permanently porous cycloparaphenylene nanohoops via supramolecular
 engineering.
;
_journal_name_full               'Chemical science'
_journal_paper_doi               10.1039/d5sc07685d
_journal_year                    2025
_chemical_formula_moiety         'C90 H48 F6 O6'
_chemical_formula_sum            'C90 H48 F6 O6'
_chemical_formula_weight         1339.36
_chemical_name_systematic        6F3cat-12CPP
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-08-13
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-02 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.106(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0736(4)
_cell_length_b                   37.926(3)
_cell_length_c                   46.212(10)
_cell_measurement_reflns_used    2539
_cell_measurement_temperature    293
_cell_measurement_theta_max      0.7180
_cell_measurement_theta_min      0.0380
_cell_volume                     10645(3)
_computing_cell_refinement       'CrysAlisPro 1.171.44.112a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.112a 64-bit (release 21-05-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.112a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-ED
_diffrn_measured_fraction_theta_full 0.860
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  70.00   0.50    5.00    --    0.00   0.00   0.00  250
;
_diffrn_measurement_device       'electron diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy-ED, HyPix-ED, electron source at 200keV'
_diffrn_measurement_method       'continuous rotation electron diffraction'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0000551000
_diffrn_orient_matrix_UB_12      0.0000136000
_diffrn_orient_matrix_UB_13      -0.0005421000
_diffrn_orient_matrix_UB_21      0.0033745000
_diffrn_orient_matrix_UB_22      0.0003835000
_diffrn_orient_matrix_UB_23      0.0000130000
_diffrn_orient_matrix_UB_31      0.0023924000
_diffrn_orient_matrix_UB_32      -0.0005396000
_diffrn_orient_matrix_UB_33      -0.0000040000
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1554
_diffrn_reflns_av_unetI/netI     0.1800
_diffrn_reflns_Laue_measured_fraction_full 0.860
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            30627
_diffrn_reflns_point_group_measured_fraction_full 0.860
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        0.725
_diffrn_reflns_theta_max         0.725
_diffrn_reflns_theta_min         0.025
_diffrn_source                   'electron diffractometer'
_diffrn_source_type              'JEOL JSM-2300ED, LaB6'
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.836
_exptl_crystal_description       needle
_exptl_crystal_F_000             1095
_exptl_crystal_size_max          0.004
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.0012
_refine_diff_density_max         0.101
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.026
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         9789
_refine_ls_number_restraints     907
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.2052
_refine_ls_R_factor_gt           0.1391
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3623
_refine_ls_wR_factor_ref         0.4091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4392
_reflns_number_total             9789
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07685d2.cif
_cod_data_source_block           6f3cat-12cpp
_cod_database_code               1576286
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C O F'
_diffrn_oxdiff_scatteringfactors_ed
;
UCLA (2022) https://srv.mbi.ucla.edu/faes/data
;
_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.
;
_diffrn_oxdiff_digest_creation
;
CAP 1.171.44.112a, AC 1.5-ac7-014
;
_diffrn_oxdiff_digest_hkl
;
434d3e27f9cc3e87b30f944157210c9c093d48
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C96-C88 \\sim C107-C104
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C150) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Aromatic/amide H refined with riding coordinates:
 C87(H87), C89(H89), C91(H91), C93(H93), C94(H94), C97(H97), C98(H98),
 C100(H100), C101(H101), C112(H112), C115(H115), C116(H116), C118(H118),
 C119(H119), C121(H121), C122(H122), C123(H123), C126(H126), C128(H128),
 C130(H130), C132(H132), C137(H137), C142(H142), C143(H143), C145(H145),
 C146(H146), C148(H148), C149(H149), C150(H150), C151(H151), C153(H153),
 C154(H154), C155(H155), C158(H158), C159(H159), C160(H160), C161(H161),
 C163(H163), C164(H164), C165(H165), C166(H166), C168(H168), C172(H172),
 C174(H174), C177(H177), C179(H179), C180(H180), C225(H225)
;
_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:
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.517
_oxdiff_exptl_absorpt_empirical_full_min 0.792
_oxdiff_exptl_crystal_thickness  1000.0
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
F1 F -0.0095(13) 0.1382(3) -0.1031(3) 0.106(4) Uani 1 1 d . . . . .
F8 F -0.0064(15) 0.4306(3) -0.1643(4) 0.109(4) Uani 1 1 d . . . . .
F18 F -0.0369(15) 0.3994(3) -0.1138(4) 0.132(6) Uani 1 1 d . . . . .
F113 F 0.0145(13) 0.1033(3) -0.1520(3) 0.106(4) Uani 1 1 d . . . . .
F132 F 0.0842(16) 0.2325(2) -0.3568(4) 0.114(5) Uani 1 1 d . . . . .
F151 F 0.0830(14) 0.3010(2) -0.3603(3) 0.091(4) Uani 1 1 d . . . . .
O2 O -0.6164(17) 0.0375(3) -0.1290(4) 0.116(4) Uani 1 1 d . . . . .
O12 O -0.6490(16) 0.4969(3) -0.1440(3) 0.097(4) Uani 1 1 d . . . . .
O87 O -0.679(2) 0.4641(3) -0.0901(4) 0.135(5) Uani 1 1 d . . . . .
O139 O -0.5539(18) 0.2244(2) -0.4139(4) 0.107(5) Uani 1 1 d . . . . .
O152 O -0.5501(17) 0.2989(2) -0.4186(4) 0.111(5) Uani 1 1 d . . . . .
O232 O -0.638(2) 0.0732(3) -0.0756(4) 0.124(4) Uani 1 1 d . . . . .
C6 C -0.1454(14) 0.0939(3) -0.1328(4) 0.082(3) Uani 1 1 d . . . . .
C45 C -0.8081(17) 0.5069(2) -0.1242(4) 0.077(3) Uani 1 1 d . . . . .
C84 C -0.1543(15) 0.1131(3) -0.1089(4) 0.090(3) Uani 1 1 d . . . . .
C87 C -0.4982(14) 0.4685(3) -0.2320(4) 0.068(3) Uani 1 1 d . . . . .
H87 H -0.622046 0.463100 -0.243024 0.081 Uiso 1 1 calc R U . . .
C88 C -0.3326(15) 0.1065(3) -0.0874(3) 0.082(3) Uani 1 1 d D . . . .
C89 C -0.987(2) 0.4982(3) -0.0786(4) 0.121(5) Uani 1 1 d . . . . .
H89 H -0.995920 0.488245 -0.060227 0.145 Uiso 1 1 calc R U . . .
C91 C -1.1432(19) 0.5221(3) -0.0890(4) 0.099(4) Uani 1 1 d . . . . .
H91 H -1.265618 0.527051 -0.077695 0.118 Uiso 1 1 calc R U . . .
C93 C -1.123(2) 0.5392(3) -0.1164(4) 0.105(4) Uani 1 1 d . . . . .
H93 H -1.227340 0.555325 -0.122715 0.126 Uiso 1 1 calc R U . . .
C94 C -0.9536(19) 0.5315(3) -0.1321(4) 0.113(5) Uani 1 1 d . . . . .
H94 H -0.932636 0.543433 -0.149465 0.136 Uiso 1 1 calc R U . . .
C96 C -0.3532(16) 0.1330(3) -0.0637(3) 0.081(3) Uani 1 1 d D . . . .
C97 C -0.1792(17) 0.1449(3) -0.0475(3) 0.088(4) Uani 1 1 d . . . . .
H97 H -0.049165 0.131923 -0.047005 0.105 Uiso 1 1 calc R U . . .
C98 C -0.1945(15) 0.1754(3) -0.0321(3) 0.079(4) Uani 1 1 d . . . . .
H98 H -0.077709 0.182387 -0.020390 0.095 Uiso 1 1 calc R U . . .
C99 C -0.3794(14) 0.1959(3) -0.0336(3) 0.070(4) Uani 1 1 d . . . . .
C100 C -0.5586(15) 0.1823(3) -0.0467(3) 0.079(4) Uani 1 1 d . . . . .
H100 H -0.692703 0.193961 -0.045121 0.095 Uiso 1 1 calc R U . . .
C101 C -0.5474(16) 0.1515(3) -0.0625(3) 0.077(4) Uani 1 1 d . . . . .
H101 H -0.670882 0.143255 -0.072318 0.093 Uiso 1 1 calc R U . . .
C102 C -0.4716(16) 0.0620(3) -0.1221(4) 0.088(3) Uani 1 1 d . . . . .
C103 C -0.7712(18) 0.0295(3) -0.1096(4) 0.108(4) Uani 1 1 d . . . . .
C104 C -0.3033(14) 0.0691(3) -0.1414(3) 0.082(3) Uani 1 1 d D . . . .
C105 C -0.7882(19) 0.0454(3) -0.0825(4) 0.107(4) Uani 1 1 d . . . . .
C106 C -0.4916(14) 0.0810(3) -0.0963(4) 0.074(3) Uani 1 1 d . . . . .
C107 C -0.3115(12) 0.0581(3) -0.1734(3) 0.069(2) Uani 1 1 d D . . . .
C108 C -0.5107(18) 0.4551(3) -0.1089(4) 0.081(3) Uani 1 1 d . . . . .
C109 C -0.5005(15) 0.4725(3) -0.1365(3) 0.073(3) Uani 1 1 d . . . . .
C110 C -0.2932(11) 0.0566(2) -0.2331(3) 0.054(2) Uani 1 1 d . . . . .
C111 C -0.3233(14) 0.4643(3) -0.1552(3) 0.067(2) Uani 1 1 d . . . . .
C112 C -0.4936(13) 0.0662(3) -0.1903(3) 0.068(3) Uani 1 1 d . . . . .
H112 H -0.625379 0.072108 -0.181322 0.081 Uiso 1 1 calc R U . . .
C113 C -0.2716(11) 0.0664(2) -0.2645(3) 0.051(2) Uani 1 1 d . . . . .
C114 C -0.3754(13) 0.2357(2) -0.0257(3) 0.058(3) Uani 1 1 d . . . . .
C115 C -0.1846(15) 0.2541(3) -0.0342(3) 0.081(5) Uani 1 1 d . . . . .
H115 H -0.057118 0.242111 -0.039407 0.097 Uiso 1 1 calc R U . . .
C116 C -0.1930(15) 0.2904(3) -0.0344(3) 0.080(5) Uani 1 1 d . . . . .
H116 H -0.065058 0.302455 -0.039291 0.096 Uiso 1 1 calc R U . . .
C117 C -0.3786(14) 0.3104(3) -0.0279(3) 0.075(4) Uani 1 1 d . . . . .
C118 C -0.5490(15) 0.2911(3) -0.0164(3) 0.081(4) Uani 1 1 d . . . . .
H118 H -0.667638 0.303103 -0.008385 0.097 Uiso 1 1 calc R U . . .
C119 C -0.5513(15) 0.2538(3) -0.0165(3) 0.085(5) Uani 1 1 d . . . . .
H119 H -0.675338 0.241778 -0.010025 0.101 Uiso 1 1 calc R U . . .
C120 C -0.3939(15) 0.3460(3) -0.0403(4) 0.086(4) Uani 1 1 d . . . . .
C121 C -0.2132(17) 0.3684(3) -0.0392(4) 0.094(5) Uani 1 1 d . . . . .
H121 H -0.096012 0.363648 -0.026794 0.113 Uiso 1 1 calc R U . . .
C122 C -0.2101(15) 0.3986(3) -0.0572(3) 0.088(4) Uani 1 1 d . . . . .
H122 H -0.088957 0.413588 -0.057294 0.105 Uiso 1 1 calc R U . . .
C123 C -0.0828(13) 0.1658(2) -0.3764(3) 0.068(3) Uani 1 1 d . . . . .
H123 H 0.036520 0.169754 -0.388556 0.081 Uiso 1 1 calc R U . . .
C124 C -0.2829(12) 0.4689(2) -0.2777(3) 0.048(2) Uani 1 1 d . . . . .
C125 C -0.3582(17) 0.4282(3) -0.1006(4) 0.083(3) Uani 1 1 d . . . . .
C126 C -0.8719(17) 0.2222(3) -0.4428(3) 0.088(5) Uani 1 1 d . . . . .
H126 H -0.875619 0.197660 -0.442000 0.106 Uiso 1 1 calc R U . . .
C127 C -0.2649(12) 0.4340(2) -0.3322(3) 0.063(3) Uani 1 1 d . . . . .
C128 C -0.4476(13) 0.4539(2) -0.3239(3) 0.065(3) Uani 1 1 d . . . . .
H128 H -0.566958 0.454977 -0.336512 0.078 Uiso 1 1 calc R U . . .
C129 C -0.3020(12) 0.4771(2) -0.2466(3) 0.051(2) Uani 1 1 d . . . . .
C130 C -0.0860(14) 0.3956(2) -0.3707(3) 0.079(4) Uani 1 1 d . . . . .
H130 H 0.032816 0.410792 -0.372978 0.094 Uiso 1 1 calc R U . . .
C131 C -0.2451(13) 0.2259(2) -0.3829(3) 0.061(3) Uani 1 1 d . . . . .
C132 C -0.4608(13) 0.4715(2) -0.2986(3) 0.053(2) Uani 1 1 d . . . . .
H132 H -0.583398 0.485370 -0.294521 0.064 Uiso 1 1 calc R U . . .
C133 C -0.0751(14) 0.2830(2) -0.3727(3) 0.067(4) Uani 1 1 d . . . . .
C134 C -0.2395(14) 0.3017(2) -0.3873(3) 0.068(3) Uani 1 1 d . . . . .
C135 C -0.3943(16) 0.2827(2) -0.4030(3) 0.081(4) Uani 1 1 d . . . . .
C136 C -0.7037(17) 0.2785(3) -0.4337(4) 0.088(5) Uani 1 1 d . . . . .
C137 C -0.8705(14) 0.2946(3) -0.4496(3) 0.082(4) Uani 1 1 d . . . . .
H137 H -0.867102 0.318943 -0.452200 0.098 Uiso 1 1 calc R U . . .
C138 C -0.7051(18) 0.2424(3) -0.4289(4) 0.090(5) Uani 1 1 d . . . . .
C140 C -0.4015(15) 0.2450(2) -0.4014(3) 0.078(4) Uani 1 1 d . . . . .
C141 C -0.2595(13) 0.1896(2) -0.3760(3) 0.068(3) Uani 1 1 d . . . . .
C142 C -0.0866(13) 0.1358(2) -0.3582(3) 0.076(4) Uani 1 1 d . . . . .
H142 H 0.037969 0.121564 -0.357061 0.092 Uiso 1 1 calc R U . . .
C143 C -0.0836(12) 0.4359(2) -0.3137(3) 0.057(2) Uani 1 1 d . . . . .
H143 H 0.045399 0.424403 -0.319005 0.069 Uiso 1 1 calc R U . . .
C144 C -0.2735(11) 0.1268(2) -0.3418(3) 0.057(3) Uani 1 1 d . . . . .
C145 C -0.4613(12) 0.1473(2) -0.3457(3) 0.084(4) Uani 1 1 d . . . . .
H145 H -0.595260 0.140405 -0.337819 0.100 Uiso 1 1 calc R U . . .
C146 C -0.4456(13) 0.1783(3) -0.3615(3) 0.085(4) Uani 1 1 d . . . . .
H146 H -0.569883 0.192562 -0.362459 0.102 Uiso 1 1 calc R U . . .
C147 C -0.2641(11) 0.1008(2) -0.3179(3) 0.054(2) Uani 1 1 d . . . . .
C148 C -0.4447(13) 0.0807(2) -0.3102(3) 0.059(3) Uani 1 1 d . . . . .
H148 H -0.562502 0.078723 -0.322943 0.071 Uiso 1 1 calc R U . . .
C149 C -0.4534(11) 0.0640(2) -0.2845(3) 0.053(2) Uani 1 1 d . . . . .
H149 H -0.577114 0.050810 -0.279678 0.064 Uiso 1 1 calc R U . . .
C150 C -0.0847(12) 0.0824(2) -0.2750(3) 0.062(3) Uani 1 1 d . U . . .
H150 H 0.043293 0.081557 -0.263935 0.074 Uiso 1 1 calc R U . . .
C151 C -1.029(2) 0.2419(3) -0.4575(4) 0.107(6) Uani 1 1 d . . . . .
H151 H -1.143964 0.229217 -0.465717 0.128 Uiso 1 1 calc R U . . .
C153 C -1.0357(16) 0.2760(3) -0.4612(3) 0.080(4) Uani 1 1 d . . . . .
H153 H -1.149332 0.286766 -0.471448 0.096 Uiso 1 1 calc R U . . .
C154 C -0.5167(13) 0.4676(3) -0.2025(3) 0.066(3) Uani 1 1 d . . . . .
H154 H -0.649997 0.462070 -0.193749 0.079 Uiso 1 1 calc R U . . .
C155 C -0.4595(12) 0.3524(2) -0.3703(3) 0.062(3) Uani 1 1 d . . . . .
H155 H -0.590698 0.339992 -0.372355 0.075 Uiso 1 1 calc R U . . .
C156 C -0.3887(14) 0.4053(3) -0.0745(3) 0.074(3) Uani 1 1 d . . . . .
C157 C -0.2627(12) 0.3396(2) -0.3819(3) 0.066(3) Uani 1 1 d . . . . .
C158 C -0.4517(13) 0.3848(2) -0.3555(3) 0.070(4) Uani 1 1 d . . . . .
H158 H -0.579047 0.392228 -0.346106 0.084 Uiso 1 1 calc R U . . .
C159 C -0.5730(14) 0.3848(3) -0.0723(4) 0.100(5) Uani 1 1 d . . . . .
H159 H -0.698451 0.390914 -0.082704 0.120 Uiso 1 1 calc R U . . .
C160 C -0.0815(12) 0.3631(2) -0.3839(3) 0.068(4) Uani 1 1 d . . . . .
H160 H 0.042673 0.356368 -0.394245 0.081 Uiso 1 1 calc R U . . .
C161 C -0.1421(14) 0.4861(3) -0.2001(4) 0.074(3) Uani 1 1 d . . . . .
H161 H -0.021541 0.493589 -0.189232 0.089 Uiso 1 1 calc R U . . .
C162 C -0.3291(13) 0.4751(2) -0.1859(3) 0.059(2) Uani 1 1 d . . . . .
C163 C -0.0803(12) 0.0988(2) -0.2998(3) 0.059(3) Uani 1 1 d . . . . .
H163 H 0.050031 0.109508 -0.305653 0.071 Uiso 1 1 calc R U . . .
C164 C -0.4844(13) 0.0657(3) -0.2185(3) 0.069(3) Uani 1 1 d . . . . .
H164 H -0.609192 0.071734 -0.229133 0.083 Uiso 1 1 calc R U . . .
C165 C -0.1108(13) 0.0466(2) -0.2154(3) 0.053(2) Uani 1 1 d . . . . .
H165 H 0.020637 0.039796 -0.224050 0.063 Uiso 1 1 calc R U . . .
C166 C -0.1258(13) 0.0468(3) -0.1858(3) 0.064(3) Uani 1 1 d . . . . .
H166 H -0.008321 0.039115 -0.174456 0.077 Uiso 1 1 calc R U . . .
C168 C -0.5761(16) 0.3564(3) -0.0556(4) 0.099(5) Uani 1 1 d . . . . .
H168 H -0.704768 0.343166 -0.054240 0.119 Uiso 1 1 calc R U . . .
C172 C -0.9242(17) 0.0030(3) -0.1154(4) 0.121(5) Uani 1 1 d . . . . .
H172 H -0.912468 -0.010432 -0.132217 0.145 Uiso 1 1 calc R U . . .
C173 C -0.817(2) 0.4904(3) -0.0978(4) 0.097(4) Uani 1 1 d . . . . .
C174 C -0.947(2) 0.0401(3) -0.0624(5) 0.146(5) Uani 1 1 d . . . . .
H174 H -0.959146 0.054546 -0.046150 0.176 Uiso 1 1 calc R U . . .
C175 C -0.1877(17) 0.4235(3) -0.1192(4) 0.084(3) Uani 1 1 d . . . . .
C176 C -0.1610(16) 0.4398(3) -0.1458(4) 0.086(3) Uani 1 1 d . . . . .
C177 C -0.0874(13) 0.4528(2) -0.2894(3) 0.064(3) Uani 1 1 d . . . . .
H177 H 0.043042 0.454698 -0.278993 0.077 Uiso 1 1 calc R U . . .
C178 C -0.0735(14) 0.2469(2) -0.3712(3) 0.070(4) Uani 1 1 d . . . . .
C179 C -1.091(2) -0.0030(4) -0.0964(5) 0.149(6) Uani 1 1 d . . . . .
H179 H -1.208269 -0.017256 -0.101886 0.179 Uiso 1 1 calc R U . . .
C180 C -1.087(2) 0.0128(4) -0.0670(5) 0.167(6) Uani 1 1 d . . . . .
H180 H -1.177902 0.004330 -0.052301 0.201 Uiso 1 1 calc R U . . .
C225 C -0.1283(13) 0.4865(2) -0.2300(3) 0.051(2) Uani 1 1 d . . . . .
H225 H 0.002555 0.493318 -0.238743 0.061 Uiso 1 1 calc R U . . .
C246 C -0.2699(13) 0.4063(2) -0.3537(3) 0.062(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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'
F F 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 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
C102 O2 C103 117.7(15) . . ?
C109 O12 C45 119.2(14) . . ?
C173 O87 C108 118.4(15) . . ?
C138 O139 C140 113.5(8) . . ?
C135 O152 C136 118.9(8) . . ?
C106 O232 C105 115.2(15) . . ?
F113 C6 C104 118.6(14) . . ?
C84 C6 F113 115.5(11) . . ?
C84 C6 C104 125.2(12) . . ?
C94 C45 O12 118.2(15) . . ?
C94 C45 C173 122.2(13) . . ?
C173 C45 O12 119.5(11) . . ?
F1 C84 C6 122.4(13) . . ?
F1 C84 C88 118.0(13) . . ?
C6 C84 C88 119.6(10) . . ?
C129 C87 H87 118.2 . . ?
C154 C87 H87 118.2 . . ?
C154 C87 C129 123.6(11) . . ?
C96 C88 C84 115.9(10) . . ?
C106 C88 C84 114.5(12) . . ?
C106 C88 C96 127.6(10) . . ?
C91 C89 H89 122.6 . . ?
C173 C89 H89 122.6 . . ?
C173 C89 C91 114.7(17) . . ?
C89 C91 H91 118.6 . . ?
C89 C91 C93 122.7(13) . . ?
C93 C91 H91 118.6 . . ?
C91 C93 H93 121.1 . . ?
C94 C93 C91 117.8(14) . . ?
C94 C93 H93 121.1 . . ?
C45 C94 H94 119.0 . . ?
C93 C94 C45 122.0(17) . . ?
C93 C94 H94 119.0 . . ?
C97 C96 C88 123.8(10) . . ?
C97 C96 C101 118.3(11) . . ?
C101 C96 C88 116.4(11) . . ?
C96 C97 H97 119.7 . . ?
C98 C97 C96 120.7(10) . . ?
C98 C97 H97 119.7 . . ?
C97 C98 H98 119.6 . . ?
C97 C98 C99 120.9(10) . . ?
C99 C98 H98 119.6 . . ?
C98 C99 C114 121.9(8) . . ?
C100 C99 C98 117.9(10) . . ?
C100 C99 C114 119.3(8) . . ?
C99 C100 H100 119.3 . . ?
C99 C100 C101 121.4(10) . . ?
C101 C100 H100 119.3 . . ?
C96 C101 C100 119.8(10) . . ?
C96 C101 H101 120.1 . . ?
C100 C101 H101 120.1 . . ?
O2 C102 C104 118.4(14) . . ?
O2 C102 C106 120.7(12) . . ?
C104 C102 C106 120.9(10) . . ?
O2 C103 C105 124.1(12) . . ?
O2 C103 C172 120.0(16) . . ?
C105 C103 C172 115.9(13) . . ?
C6 C104 C107 118.5(11) . . ?
C102 C104 C6 117.1(14) . . ?
C102 C104 C107 122.9(10) . . ?
C103 C105 O232 118.2(13) . . ?
C174 C105 O232 114.2(16) . . ?
C174 C105 C103 127.3(14) . . ?
O232 C106 C88 113.2(14) . . ?
O232 C106 C102 123.7(11) . . ?
C102 C106 C88 122.3(11) . . ?
C112 C107 C104 120.3(10) . . ?
C166 C107 C104 118.2(10) . . ?
C166 C107 C112 120.3(13) . . ?
O87 C108 C109 118.4(11) . . ?
O87 C108 C125 119.1(15) . . ?
C125 C108 C109 122.5(12) . . ?
O12 C109 C108 121.3(12) . . ?
O12 C109 C111 120.3(13) . . ?
C111 C109 C108 118.4(10) . . ?
C164 C110 C113 118.8(9) . . ?
C164 C110 C165 115.8(13) . . ?
C165 C110 C113 123.5(8) . . ?
C109 C111 C162 120.6(10) . . ?
C109 C111 C176 119.0(13) . . ?
C176 C111 C162 119.4(11) . . ?
C107 C112 H112 119.2 . . ?
C164 C112 C107 121.6(11) . . ?
C164 C112 H112 119.2 . . ?
C149 C113 C110 122.3(8) . . ?
C150 C113 C110 121.4(9) . . ?
C150 C113 C149 115.8(12) . . ?
C115 C114 C99 115.4(9) . . ?
C119 C114 C99 124.1(8) . . ?
C119 C114 C115 119.5(9) . . ?
C114 C115 H115 121.1 . . ?
C116 C115 C114 117.8(10) . . ?
C116 C115 H115 121.1 . . ?
C115 C116 H116 117.5 . . ?
C115 C116 C117 124.9(9) . . ?
C117 C116 H116 117.5 . . ?
C116 C117 C120 117.8(10) . . ?
C118 C117 C116 113.9(9) . . ?
C118 C117 C120 126.2(9) . . ?
C117 C118 H118 118.7 . . ?
C117 C118 C119 122.6(10) . . ?
C119 C118 H118 118.7 . . ?
C114 C119 C118 120.2(9) . . ?
C114 C119 H119 119.9 . . ?
C118 C119 H119 119.9 . . ?
C121 C120 C117 119.9(9) . . ?
C168 C120 C117 121.0(9) . . ?
C168 C120 C121 118.8(10) . . ?
C120 C121 H121 120.5 . . ?
C120 C121 C122 119.0(11) . . ?
C122 C121 H121 120.5 . . ?
C121 C122 H122 120.6 . . ?
C156 C122 C121 118.8(10) . . ?
C156 C122 H122 120.6 . . ?
C141 C123 H123 120.1 . . ?
C141 C123 C142 119.8(10) . . ?
C142 C123 H123 120.1 . . ?
C132 C124 C129 124.9(9) . . ?
C177 C124 C129 121.4(9) . . ?
C177 C124 C132 113.1(12) . . ?
C108 C125 C156 123.3(12) . . ?
C175 C125 C108 114.7(14) . . ?
C175 C125 C156 122.0(11) . . ?
C138 C126 H126 122.7 . . ?
C151 C126 H126 122.7 . . ?
C151 C126 C138 114.5(11) . . ?
C128 C127 C143 115.7(11) . . ?
C128 C127 C246 124.3(8) . . ?
C143 C127 C246 118.2(8) . . ?
C127 C128 H128 118.2 . . ?
C132 C128 C127 123.5(10) . . ?
C132 C128 H128 118.2 . . ?
C87 C129 C124 119.0(10) . . ?
C225 C129 C87 116.7(13) . . ?
C225 C129 C124 123.1(9) . . ?
C160 C130 H130 119.5 . . ?
C160 C130 C246 121.1(8) . . ?
C246 C130 H130 119.5 . . ?
C141 C131 C140 124.7(8) . . ?
C178 C131 C140 114.8(8) . . ?
C178 C131 C141 120.5(9) . . ?
C124 C132 H132 120.1 . . ?
C128 C132 C124 119.7(9) . . ?
C128 C132 H132 120.1 . . ?
F151 C133 C134 118.1(8) . . ?
F151 C133 C178 119.6(9) . . ?
C178 C133 C134 122.3(9) . . ?
C133 C134 C157 118.9(9) . . ?
C135 C134 C133 118.3(8) . . ?
C135 C134 C157 122.1(8) . . ?
O152 C135 C134 121.4(9) . . ?
O152 C135 C140 117.7(9) . . ?
C134 C135 C140 120.7(10) . . ?
C137 C136 O152 120.1(9) . . ?
C138 C136 O152 118.2(10) . . ?
C138 C136 C137 121.0(10) . . ?
C136 C137 H137 119.2 . . ?
C153 C137 C136 121.5(11) . . ?
C153 C137 H137 119.2 . . ?
O139 C138 C126 116.4(9) . . ?
O139 C138 C136 125.6(10) . . ?
C136 C138 C126 117.8(11) . . ?
O139 C140 C131 114.2(8) . . ?
O139 C140 C135 125.4(9) . . ?
C135 C140 C131 120.2(9) . . ?
C123 C141 C131 125.1(8) . . ?
C146 C141 C123 115.7(9) . . ?
C146 C141 C131 117.4(8) . . ?
C123 C142 H142 119.1 . . ?
C144 C142 C123 121.8(8) . . ?
C144 C142 H142 119.1 . . ?
C127 C143 H143 118.6 . . ?
C177 C143 C127 122.7(9) . . ?
C177 C143 H143 118.6 . . ?
C142 C144 C147 122.1(7) . . ?
C145 C144 C142 117.2(9) . . ?
C145 C144 C147 119.9(9) . . ?
C144 C145 H145 120.5 . . ?
C146 C145 C144 119.0(8) . . ?
C146 C145 H145 120.5 . . ?
C141 C146 C145 125.1(8) . . ?
C141 C146 H146 117.5 . . ?
C145 C146 H146 117.5 . . ?
C148 C147 C144 122.0(8) . . ?
C148 C147 C163 116.7(11) . . ?
C163 C147 C144 120.8(7) . . ?
C147 C148 H148 119.3 . . ?
C149 C148 C147 121.3(10) . . ?
C149 C148 H148 119.3 . . ?
C113 C149 H149 119.9 . . ?
C148 C149 C113 120.2(9) . . ?
C148 C149 H149 119.9 . . ?
C113 C150 H150 118.8 . . ?
C163 C150 C113 122.5(10) . . ?
C163 C150 H150 118.8 . . ?
C126 C151 H151 115.8 . . ?
C153 C151 C126 128.4(13) . . ?
C153 C151 H151 115.8 . . ?
C137 C153 H153 121.8 . . ?
C151 C153 C137 116.5(12) . . ?
C151 C153 H153 121.8 . . ?
C87 C154 H154 120.9 . . ?
C87 C154 C162 118.3(10) . . ?
C162 C154 H154 120.9 . . ?
C157 C155 H155 121.3 . . ?
C157 C155 C158 117.5(7) . . ?
C158 C155 H155 121.3 . . ?
C122 C156 C125 118.6(9) . . ?
C159 C156 C122 120.0(11) . . ?
C159 C156 C125 119.4(11) . . ?
C155 C157 C134 119.1(8) . . ?
C155 C157 C160 118.1(8) . . ?
C160 C157 C134 122.0(7) . . ?
C155 C158 H158 117.6 . . ?
C246 C158 C155 124.9(9) . . ?
C246 C158 H158 117.6 . . ?
C156 C159 H159 119.4 . . ?
C168 C159 C156 121.2(10) . . ?
C168 C159 H159 119.4 . . ?
C130 C160 C157 121.2(9) . . ?
C130 C160 H160 119.4 . . ?
C157 C160 H160 119.4 . . ?
C162 C161 H161 119.0 . . ?
C162 C161 C225 121.9(11) . . ?
C225 C161 H161 119.0 . . ?
C154 C162 C111 119.2(9) . . ?
C161 C162 C111 121.5(10) . . ?
C161 C162 C154 118.1(14) . . ?
C147 C163 H163 118.8 . . ?
C150 C163 C147 122.3(9) . . ?
C150 C163 H163 118.8 . . ?
C110 C164 H164 119.1 . . ?
C112 C164 C110 121.8(11) . . ?
C112 C164 H164 119.1 . . ?
C110 C165 H165 119.4 . . ?
C166 C165 C110 121.3(10) . . ?
C166 C165 H165 119.4 . . ?
C107 C166 C165 119.0(11) . . ?
C107 C166 H166 120.5 . . ?
C165 C166 H166 120.5 . . ?
C120 C168 H168 119.3 . . ?
C159 C168 C120 121.4(10) . . ?
C159 C168 H168 119.3 . . ?
C103 C172 H172 120.3 . . ?
C179 C172 C103 119.3(16) . . ?
C179 C172 H172 120.3 . . ?
O87 C173 C45 123.0(13) . . ?
O87 C173 C89 116.6(16) . . ?
C45 C173 C89 120.1(13) . . ?
C105 C174 H174 121.6 . . ?
C105 C174 C180 116.9(17) . . ?
C180 C174 H174 121.6 . . ?
F18 C175 C125 120.0(14) . . ?
F18 C175 C176 113.3(13) . . ?
C125 C175 C176 126.4(12) . . ?
F8 C176 C111 118.0(15) . . ?
F8 C176 C175 122.8(12) . . ?
C175 C176 C111 118.7(12) . . ?
C124 C177 H177 118.2 . . ?
C143 C177 C124 123.5(10) . . ?
C143 C177 H177 118.2 . . ?
F132 C178 C131 120.3(9) . . ?
F132 C178 C133 117.0(9) . . ?
C133 C178 C131 122.5(9) . . ?
C172 C179 H179 119.5 . . ?
C172 C179 C180 121.0(15) . . ?
C180 C179 H179 119.5 . . ?
C174 C180 C179 117.3(16) . . ?
C174 C180 H180 121.4 . . ?
C179 C180 H180 121.4 . . ?
C129 C225 C161 121.1(10) . . ?
C129 C225 H225 119.5 . . ?
C161 C225 H225 119.5 . . ?
C130 C246 C127 124.8(8) . . ?
C158 C246 C127 119.1(10) . . ?
C158 C246 C130 115.3(9) . . ?
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
F1 C84 1.325(13) . ?
F8 C176 1.316(19) . ?
F18 C175 1.316(13) . ?
F113 C6 1.363(18) . ?
F132 C178 1.287(13) . ?
F151 C133 1.309(12) . ?
O2 C102 1.319(13) . ?
O2 C103 1.338(19) . ?
O12 C45 1.384(17) . ?
O12 C109 1.340(13) . ?
O87 C108 1.383(19) . ?
O87 C173 1.355(15) . ?
O139 C138 1.340(14) . ?
O139 C140 1.340(12) . ?
O152 C135 1.340(13) . ?
O152 C136 1.399(13) . ?
O232 C105 1.430(16) . ?
O232 C106 1.339(19) . ?
C6 C84 1.324(18) . ?
C6 C104 1.400(14) . ?
C45 C94 1.335(14) . ?
C45 C173 1.37(2) . ?
C84 C88 1.491(19) . ?
C87 H87 0.9300 . ?
C87 C129 1.408(15) . ?
C87 C154 1.367(16) . ?
C88 C96 1.495(15) . ?
C88 C106 1.426(13) . ?
C89 H89 0.9300 . ?
C89 C91 1.396(16) . ?
C89 C173 1.40(2) . ?
C91 H91 0.9300 . ?
C91 C93 1.43(2) . ?
C93 H93 0.9300 . ?
C93 C94 1.292(17) . ?
C94 H94 0.9300 . ?
C96 C97 1.369(14) . ?
C96 C101 1.373(13) . ?
C97 H97 0.9300 . ?
C97 C98 1.362(15) . ?
C98 H98 0.9300 . ?
C98 C99 1.368(11) . ?
C99 C100 1.347(13) . ?
C99 C114 1.554(13) . ?
C100 H100 0.9300 . ?
C100 C101 1.379(15) . ?
C101 H101 0.9300 . ?
C102 C104 1.384(18) . ?
C102 C106 1.400(18) . ?
C103 C105 1.39(2) . ?
C103 C172 1.396(14) . ?
C104 C107 1.540(15) . ?
C105 C174 1.36(2) . ?
C107 C112 1.387(14) . ?
C107 C166 1.336(14) . ?
C108 C109 1.438(19) . ?
C108 C125 1.429(14) . ?
C109 C111 1.418(17) . ?
C110 C113 1.504(15) . ?
C110 C164 1.389(15) . ?
C110 C165 1.429(13) . ?
C111 C162 1.476(17) . ?
C111 C176 1.421(14) . ?
C112 H112 0.9300 . ?
C112 C164 1.305(16) . ?
C113 C149 1.441(14) . ?
C113 C150 1.376(12) . ?
C114 C115 1.408(12) . ?
C114 C119 1.340(13) . ?
C115 H115 0.9300 . ?
C115 C116 1.378(13) . ?
C116 H116 0.9300 . ?
C116 C117 1.392(13) . ?
C117 C118 1.372(13) . ?
C117 C120 1.470(14) . ?
C118 H118 0.9300 . ?
C118 C119 1.416(13) . ?
C119 H119 0.9300 . ?
C120 C121 1.389(12) . ?
C120 C168 1.370(14) . ?
C121 H121 0.9300 . ?
C121 C122 1.416(15) . ?
C122 H122 0.9300 . ?
C122 C156 1.369(14) . ?
C123 H123 0.9300 . ?
C123 C141 1.402(10) . ?
C123 C142 1.416(14) . ?
C124 C129 1.477(15) . ?
C124 C132 1.450(14) . ?
C124 C177 1.442(13) . ?
C125 C156 1.498(18) . ?
C125 C175 1.360(19) . ?
C126 H126 0.9300 . ?
C126 C138 1.423(14) . ?
C126 C151 1.390(15) . ?
C127 C128 1.394(12) . ?
C127 C143 1.394(13) . ?
C127 C246 1.449(14) . ?
C128 H128 0.9300 . ?
C128 C132 1.352(16) . ?
C129 C225 1.352(13) . ?
C130 H130 0.9300 . ?
C130 C160 1.373(13) . ?
C130 C246 1.427(14) . ?
C131 C140 1.467(14) . ?
C131 C141 1.416(11) . ?
C131 C178 1.417(12) . ?
C132 H132 0.9300 . ?
C133 C134 1.397(13) . ?
C133 C178 1.371(12) . ?
C134 C135 1.388(13) . ?
C134 C157 1.469(12) . ?
C135 C140 1.433(12) . ?
C136 C137 1.392(13) . ?
C136 C138 1.383(13) . ?
C137 H137 0.9300 . ?
C137 C153 1.339(14) . ?
C141 C146 1.383(14) . ?
C142 H142 0.9300 . ?
C142 C144 1.408(14) . ?
C143 H143 0.9300 . ?
C143 C177 1.290(16) . ?
C144 C145 1.393(10) . ?
C144 C147 1.482(15) . ?
C145 H145 0.9300 . ?
C145 C146 1.385(14) . ?
C146 H146 0.9300 . ?
C147 C148 1.383(12) . ?
C147 C163 1.396(13) . ?
C148 H148 0.9300 . ?
C148 C149 1.345(15) . ?
C149 H149 0.9300 . ?
C150 H150 0.9300 . ?
C150 C163 1.305(15) . ?
C151 H151 0.9300 . ?
C151 C153 1.304(14) . ?
C153 H153 0.9300 . ?
C154 H154 0.9300 . ?
C154 C162 1.403(14) . ?
C155 H155 0.9300 . ?
C155 C157 1.398(12) . ?
C155 C158 1.409(13) . ?
C156 C159 1.366(12) . ?
C157 C160 1.418(11) . ?
C158 H158 0.9300 . ?
C158 C246 1.375(10) . ?
C159 H159 0.9300 . ?
C159 C168 1.327(15) . ?
C160 H160 0.9300 . ?
C161 H161 0.9300 . ?
C161 C162 1.378(15) . ?
C161 C225 1.384(16) . ?
C163 H163 0.9300 . ?
C164 H164 0.9300 . ?
C165 H165 0.9300 . ?
C165 C166 1.371(16) . ?
C166 H166 0.9300 . ?
C168 H168 0.9300 . ?
C172 H172 0.9300 . ?
C172 C179 1.36(2) . ?
C174 H174 0.9300 . ?
C174 C180 1.360(17) . ?
C175 C176 1.387(19) . ?
C177 H177 0.9300 . ?
C179 H179 0.9300 . ?
C179 C180 1.49(3) . ?
C180 H180 0.9300 . ?
C225 H225 0.9300 . ?
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
F1 C84 C88 C96 10.0(18) . . . . ?
F1 C84 C88 C106 175.3(11) . . . . ?
F18 C175 C176 F8 3(2) . . . . ?
F18 C175 C176 C111 175.0(11) . . . . ?
F113 C6 C84 F1 -4(2) . . . . ?
F113 C6 C84 C88 176.0(11) . . . . ?
F113 C6 C104 C102 -175.8(12) . . . . ?
F113 C6 C104 C107 -9.5(16) . . . . ?
F151 C133 C134 C135 173.4(14) . . . . ?
F151 C133 C134 C157 -15.9(18) . . . . ?
F151 C133 C178 F132 2(2) . . . . ?
F151 C133 C178 C131 176.7(13) . . . . ?
O2 C102 C104 C6 -176.7(12) . . . . ?
O2 C102 C104 C107 17.7(19) . . . . ?
O2 C102 C106 O232 8(2) . . . . ?
O2 C102 C106 C88 177.0(12) . . . . ?
O2 C103 C105 O232 3(2) . . . . ?
O2 C103 C105 C174 176.1(15) . . . . ?
O2 C103 C172 C179 -175.1(16) . . . . ?
O12 C45 C94 C93 171.5(14) . . . . ?
O12 C45 C173 O87 -1(2) . . . . ?
O12 C45 C173 C89 -175.0(12) . . . . ?
O12 C109 C111 C162 -16.0(17) . . . . ?
O12 C109 C111 C176 176.1(11) . . . . ?
O87 C108 C109 O12 0(2) . . . . ?
O87 C108 C109 C111 177.4(12) . . . . ?
O87 C108 C125 C156 9(2) . . . . ?
O87 C108 C125 C175 -174.2(14) . . . . ?
O152 C135 C140 O139 -1(2) . . . . ?
O152 C135 C140 C131 -175.6(14) . . . . ?
O152 C136 C137 C153 -171.4(15) . . . . ?
O152 C136 C138 O139 -9(3) . . . . ?
O152 C136 C138 C126 175.6(14) . . . . ?
O232 C105 C174 C180 -176.4(14) . . . . ?
C6 C84 C88 C96 -170.1(12) . . . . ?
C6 C84 C88 C106 -4.8(18) . . . . ?
C6 C104 C107 C112 -114.5(11) . . . . ?
C6 C104 C107 C166 52.9(15) . . . . ?
C45 O12 C109 C108 3.3(18) . . . . ?
C45 O12 C109 C111 -173.9(11) . . . . ?
C84 C6 C104 C102 -6(2) . . . . ?
C84 C6 C104 C107 160.3(13) . . . . ?
C84 C88 C96 C97 -48.4(19) . . . . ?
C84 C88 C96 C101 117.4(12) . . . . ?
C84 C88 C106 O232 174.3(12) . . . . ?
C84 C88 C106 C102 4.4(17) . . . . ?
C87 C129 C225 C161 2.7(13) . . . . ?
C87 C154 C162 C111 -161.8(10) . . . . ?
C87 C154 C162 C161 5.8(15) . . . . ?
C88 C96 C97 C98 161.5(14) . . . . ?
C88 C96 C101 C100 -162.7(13) . . . . ?
C89 C91 C93 C94 1(2) . . . . ?
C91 C89 C173 O87 -171.8(13) . . . . ?
C91 C89 C173 C45 2(2) . . . . ?
C91 C93 C94 C45 4(2) . . . . ?
C94 C45 C173 O87 176.3(13) . . . . ?
C94 C45 C173 C89 2(2) . . . . ?
C96 C88 C106 O232 -22.5(19) . . . . ?
C96 C88 C106 C102 167.7(13) . . . . ?
C96 C97 C98 C99 -4(2) . . . . ?
C97 C96 C101 C100 4(2) . . . . ?
C97 C98 C99 C100 11(2) . . . . ?
C97 C98 C99 C114 -158.2(14) . . . . ?
C98 C99 C100 C101 -11(2) . . . . ?
C98 C99 C114 C115 37.7(18) . . . . ?
C98 C99 C114 C119 -154.2(14) . . . . ?
C99 C100 C101 C96 4(2) . . . . ?
C99 C114 C115 C116 164.2(12) . . . . ?
C99 C114 C119 C118 -164.7(12) . . . . ?
C100 C99 C114 C115 -131.3(13) . . . . ?
C100 C99 C114 C119 37(2) . . . . ?
C101 C96 C97 C98 -4(2) . . . . ?
C102 O2 C103 C105 0(2) . . . . ?
C102 O2 C103 C172 -178.0(12) . . . . ?
C102 C104 C107 C112 50.9(17) . . . . ?
C102 C104 C107 C166 -141.7(11) . . . . ?
C103 O2 C102 C104 176.5(13) . . . . ?
C103 O2 C102 C106 -5(2) . . . . ?
C103 C105 C174 C180 10(3) . . . . ?
C103 C172 C179 C180 -13(2) . . . . ?
C104 C6 C84 F1 -174.2(12) . . . . ?
C104 C6 C84 C88 6(2) . . . . ?
C104 C102 C106 O232 -173.7(13) . . . . ?
C104 C102 C106 C88 -5(2) . . . . ?
C104 C107 C112 C164 161.7(11) . . . . ?
C104 C107 C166 C165 -161.2(10) . . . . ?
C105 O232 C106 C88 -174.5(11) . . . . ?
C105 O232 C106 C102 -5(2) . . . . ?
C105 C103 C172 C179 7(2) . . . . ?
C105 C174 C180 C179 -15(2) . . . . ?
C106 O232 C105 C103 -1(2) . . . . ?
C106 O232 C105 C174 -174.4(15) . . . . ?
C106 C88 C96 C97 148.5(13) . . . . ?
C106 C88 C96 C101 -45.7(19) . . . . ?
C106 C102 C104 C6 5.2(19) . . . . ?
C106 C102 C104 C107 -160.4(12) . . . . ?
C107 C112 C164 C110 1.1(18) . . . . ?
C108 O87 C173 C45 5(2) . . . . ?
C108 O87 C173 C89 178.6(15) . . . . ?
C108 C109 C111 C162 166.7(10) . . . . ?
C108 C109 C111 C176 -1.2(17) . . . . ?
C108 C125 C156 C122 -137.2(13) . . . . ?
C108 C125 C156 C159 59.1(18) . . . . ?
C108 C125 C175 F18 179.9(12) . . . . ?
C108 C125 C175 C176 -6(2) . . . . ?
C109 O12 C45 C94 179.6(11) . . . . ?
C109 O12 C45 C173 -3(2) . . . . ?
C109 C108 C125 C156 -168.7(12) . . . . ?
C109 C108 C125 C175 7.8(18) . . . . ?
C109 C111 C162 C154 -49.8(15) . . . . ?
C109 C111 C162 C161 142.9(10) . . . . ?
C109 C111 C176 F8 175.3(12) . . . . ?
C109 C111 C176 C175 3.2(18) . . . . ?
C110 C113 C149 C148 163.8(9) . . . . ?
C110 C113 C150 C163 -163.0(11) . . . . ?
C110 C165 C166 C107 -3.1(15) . . . . ?
C112 C107 C166 C165 6.2(15) . . . . ?
C113 C110 C164 C112 -162.5(10) . . . . ?
C113 C110 C165 C166 162.7(9) . . . . ?
C113 C150 C163 C147 -1.1(18) . . . . ?
C114 C99 C100 C101 158.4(13) . . . . ?
C114 C115 C116 C117 -2(2) . . . . ?
C115 C114 C119 C118 3(2) . . . . ?
C115 C116 C117 C118 10(2) . . . . ?
C115 C116 C117 C120 -154.8(14) . . . . ?
C116 C117 C118 C119 -11(2) . . . . ?
C116 C117 C120 C121 -46(2) . . . . ?
C116 C117 C120 C168 127.1(15) . . . . ?
C117 C118 C119 C114 5(2) . . . . ?
C117 C120 C121 C122 164.3(15) . . . . ?
C117 C120 C168 C159 -164.4(16) . . . . ?
C118 C117 C120 C121 151.3(15) . . . . ?
C118 C117 C120 C168 -35(2) . . . . ?
C119 C114 C115 C116 -4(2) . . . . ?
C120 C117 C118 C119 151.9(15) . . . . ?
C120 C121 C122 C156 2(2) . . . . ?
C121 C120 C168 C159 9(2) . . . . ?
C121 C122 C156 C125 -158.0(14) . . . . ?
C121 C122 C156 C159 6(2) . . . . ?
C122 C156 C159 C168 -6(2) . . . . ?
C123 C141 C146 C145 6(2) . . . . ?
C123 C142 C144 C145 4.4(18) . . . . ?
C123 C142 C144 C147 -165.6(11) . . . . ?
C124 C129 C225 C161 -165.2(9) . . . . ?
C125 C108 C109 O12 178.2(11) . . . . ?
C125 C108 C109 C111 -4.5(18) . . . . ?
C125 C156 C159 C168 157.2(15) . . . . ?
C125 C175 C176 F8 -171.1(14) . . . . ?
C125 C175 C176 C111 1(2) . . . . ?
C126 C151 C153 C137 0(3) . . . . ?
C127 C128 C132 C124 -3.3(16) . . . . ?
C127 C143 C177 C124 5.7(19) . . . . ?
C128 C127 C143 C177 4.5(17) . . . . ?
C128 C127 C246 C130 153.6(13) . . . . ?
C128 C127 C246 C158 -36.8(18) . . . . ?
C129 C87 C154 C162 -1.0(16) . . . . ?
C129 C124 C132 C128 -160.0(9) . . . . ?
C129 C124 C177 C143 158.8(11) . . . . ?
C131 C141 C146 C145 -159.7(14) . . . . ?
C132 C124 C129 C87 36.7(13) . . . . ?
C132 C124 C129 C225 -155.7(8) . . . . ?
C132 C124 C177 C143 -13.8(15) . . . . ?
C133 C134 C135 O152 -176.8(15) . . . . ?
C133 C134 C135 C140 8(2) . . . . ?
C133 C134 C157 C155 -118.6(13) . . . . ?
C133 C134 C157 C160 51.5(18) . . . . ?
C134 C133 C178 F132 -179.0(14) . . . . ?
C134 C133 C178 C131 -4(2) . . . . ?
C134 C135 C140 O139 174.7(15) . . . . ?
C134 C135 C140 C131 0(2) . . . . ?
C134 C157 C160 C130 -160.0(13) . . . . ?
C135 O152 C136 C137 178.5(15) . . . . ?
C135 O152 C136 C138 8(2) . . . . ?
C135 C134 C157 C155 52(2) . . . . ?
C135 C134 C157 C160 -138.2(14) . . . . ?
C136 O152 C135 C134 -179.1(15) . . . . ?
C136 O152 C135 C140 -3(2) . . . . ?
C136 C137 C153 C151 -2(2) . . . . ?
C137 C136 C138 O139 -179.5(16) . . . . ?
C137 C136 C138 C126 5(2) . . . . ?
C138 O139 C140 C131 175.4(14) . . . . ?
C138 O139 C140 C135 1(2) . . . . ?
C138 C126 C151 C153 4(2) . . . . ?
C138 C136 C137 C153 -1(2) . . . . ?
C140 O139 C138 C126 -180.0(14) . . . . ?
C140 O139 C138 C136 5(2) . . . . ?
C140 C131 C141 C123 135.2(14) . . . . ?
C140 C131 C141 C146 -60.7(19) . . . . ?
C140 C131 C178 F132 -173.8(14) . . . . ?
C140 C131 C178 C133 11.3(18) . . . . ?
C141 C123 C142 C144 6.9(19) . . . . ?
C141 C131 C140 O139 -5.7(19) . . . . ?
C141 C131 C140 C135 169.3(13) . . . . ?
C141 C131 C178 F132 7.5(19) . . . . ?
C141 C131 C178 C133 -167.4(13) . . . . ?
C142 C123 C141 C131 152.7(13) . . . . ?
C142 C123 C141 C146 -11.6(17) . . . . ?
C142 C144 C145 C146 -10.2(18) . . . . ?
C142 C144 C147 C148 -151.5(11) . . . . ?
C142 C144 C147 C163 36.8(16) . . . . ?
C143 C127 C128 C132 -5.5(16) . . . . ?
C143 C127 C246 C130 -42.1(18) . . . . ?
C143 C127 C246 C158 127.5(11) . . . . ?
C144 C145 C146 C141 5(2) . . . . ?
C144 C147 C148 C149 -163.2(11) . . . . ?
C144 C147 C163 C150 163.9(11) . . . . ?
C145 C144 C147 C148 38.8(16) . . . . ?
C145 C144 C147 C163 -132.9(10) . . . . ?
C147 C144 C145 C146 160.0(12) . . . . ?
C147 C148 C149 C113 -0.7(15) . . . . ?
C148 C147 C163 C150 -8.2(16) . . . . ?
C149 C113 C150 C163 9.3(15) . . . . ?
C150 C113 C149 C148 -8.3(14) . . . . ?
C151 C126 C138 O139 178.3(16) . . . . ?
C151 C126 C138 C136 -6(2) . . . . ?
C154 C87 C129 C124 165.0(9) . . . . ?
C154 C87 C129 C225 -3.3(15) . . . . ?
C155 C157 C160 C130 10.1(18) . . . . ?
C155 C158 C246 C127 -164.6(12) . . . . ?
C155 C158 C246 C130 5.9(18) . . . . ?
C156 C125 C175 F18 -4(2) . . . . ?
C156 C125 C175 C176 170.6(13) . . . . ?
C156 C159 C168 C120 -1(2) . . . . ?
C157 C134 C135 O152 13(2) . . . . ?
C157 C134 C135 C140 -162.9(13) . . . . ?
C157 C155 C158 C246 6.2(19) . . . . ?
C158 C155 C157 C134 156.4(12) . . . . ?
C158 C155 C157 C160 -14.0(18) . . . . ?
C160 C130 C246 C127 159.7(12) . . . . ?
C160 C130 C246 C158 -10.2(19) . . . . ?
C162 C111 C176 F8 7.2(16) . . . . ?
C162 C111 C176 C175 -164.8(12) . . . . ?
C162 C161 C225 C129 2.3(16) . . . . ?
C163 C147 C148 C149 8.8(15) . . . . ?
C164 C110 C113 C149 -39.8(13) . . . . ?
C164 C110 C113 C150 132.0(9) . . . . ?
C164 C110 C165 C166 -1.0(13) . . . . ?
C165 C110 C113 C149 156.9(8) . . . . ?
C165 C110 C113 C150 -31.3(14) . . . . ?
C165 C110 C164 C112 2.0(15) . . . . ?
C166 C107 C112 C164 -5.4(17) . . . . ?
C168 C120 C121 C122 -9(2) . . . . ?
C172 C103 C105 O232 -178.9(11) . . . . ?
C172 C103 C105 C174 -6(2) . . . . ?
C172 C179 C180 C174 17(3) . . . . ?
C173 O87 C108 C109 -4(2) . . . . ?
C173 O87 C108 C125 177.9(13) . . . . ?
C173 C45 C94 C93 -6(2) . . . . ?
C173 C89 C91 C93 -4(2) . . . . ?
C175 C125 C156 C122 47(2) . . . . ?
C175 C125 C156 C159 -117.1(14) . . . . ?
C176 C111 C162 C154 118.0(10) . . . . ?
C176 C111 C162 C161 -49.2(15) . . . . ?
C177 C124 C129 C87 -134.9(9) . . . . ?
C177 C124 C129 C225 32.6(13) . . . . ?
C177 C124 C132 C128 12.2(13) . . . . ?
C178 C131 C140 O139 175.6(12) . . . . ?
C178 C131 C140 C135 -9.4(18) . . . . ?
C178 C131 C141 C123 -46.2(19) . . . . ?
C178 C131 C141 C146 117.9(13) . . . . ?
C178 C133 C134 C135 -6(2) . . . . ?
C178 C133 C134 C157 164.8(12) . . . . ?
C225 C161 C162 C111 160.7(10) . . . . ?
C225 C161 C162 C154 -6.6(15) . . . . ?
C246 C127 C128 C132 159.1(12) . . . . ?
C246 C127 C143 C177 -161.1(12) . . . . ?
C246 C130 C160 C157 2.4(19) . . . . ?
loop_
_diffrn_frame_id
_diffrn_frame_h
_diffrn_frame_k
_diffrn_frame_l
_diffrn_frame_start_angle
_diffrn_frame_end_angle
_diffrn_frame_scale
1 -0.14493 -0.63395 -1.00000 -55.000 -54.500 0.811
2 -0.14232 -0.62239 -1.00000 -54.500 -54.000 0.811
3 -0.13977 -0.61110 -1.00000 -54.000 -53.500 0.810
4 -0.13728 -0.60006 -1.00000 -53.500 -53.000 0.769
5 -0.13485 -0.58926 -1.00000 -53.000 -52.500 0.730
6 -0.13247 -0.57870 -1.00000 -52.500 -52.000 0.709
7 -0.13013 -0.56836 -1.00000 -52.000 -51.500 0.705
8 -0.12785 -0.55824 -1.00000 -51.500 -51.000 0.702
9 -0.12562 -0.54833 -1.00000 -51.000 -50.500 0.722
10 -0.12340 -0.53857 -1.00000 -50.500 -50.000 0.782
11 -0.12111 -0.52893 -1.00000 -50.000 -49.500 0.835
12 -0.11900 -0.51961 -1.00000 -49.500 -49.000 0.887
13 -0.11689 -0.51025 -1.00000 -49.000 -48.500 0.922
14 -0.11483 -0.50129 -1.00000 -48.500 -48.000 0.945
15 -0.11281 -0.49261 -1.00000 -48.000 -47.500 0.968
16 -0.11088 -0.48394 -1.00000 -47.500 -47.000 0.984
17 -0.10896 -0.47555 -1.00000 -47.000 -46.500 0.992
18 -0.10708 -0.46685 -1.00000 -46.500 -46.000 1.001
19 -0.10522 -0.45891 -1.00000 -46.000 -45.500 1.011
20 -0.10337 -0.45068 -1.00000 -45.500 -45.000 1.028
21 -0.09343 -0.39070 -1.00000 -45.000 -44.500 1.029
22 -0.09980 -0.43509 -1.00000 -44.500 -44.000 1.025
23 -0.09804 -0.42741 -1.00000 -44.000 -43.500 1.022
24 -0.09636 -0.41996 -1.00000 -43.500 -43.000 1.014
25 -0.09467 -0.41275 -1.00000 -43.000 -42.500 1.004
26 -0.09304 -0.40535 -1.00000 -42.500 -42.000 0.999
27 -0.09137 -0.39824 -1.00000 -42.000 -41.500 1.002
28 -0.08982 -0.39122 -1.00000 -41.500 -41.000 1.008
29 -0.08823 -0.38415 -1.00000 -41.000 -40.500 1.025
30 -0.08671 -0.37737 -1.00000 -40.500 -40.000 1.054
31 -0.08517 -0.37052 -1.00000 -40.000 -39.500 1.094
32 -0.08363 -0.36362 -1.00000 -39.500 -39.000 1.076
33 -0.08215 -0.35700 -1.00000 -39.000 -38.500 1.059
34 -0.08068 -0.35046 -1.00000 -38.500 -38.000 1.041
35 -0.07920 -0.34409 -1.00000 -38.000 -37.500 1.025
36 -0.07776 -0.33745 -1.00000 -37.500 -37.000 1.018
37 -0.07635 -0.33126 -1.00000 -37.000 -36.500 1.008
38 -0.07496 -0.32515 -1.00000 -36.500 -36.000 0.990
39 -0.07355 -0.31896 -1.00000 -36.000 -35.500 0.969
40 -0.07219 -0.31271 -1.00000 -35.500 -35.000 0.947
41 -0.07082 -0.30667 -1.00000 -35.000 -34.500 0.924
42 -0.06952 -0.30104 -1.00000 -34.500 -34.000 0.897
43 -0.06819 -0.29512 -1.00000 -34.000 -33.500 0.858
44 -0.06697 -0.28940 -1.00000 -33.500 -33.000 0.808
45 -0.06565 -0.28380 -1.00000 -33.000 -32.500 0.780
46 -0.06438 -0.27828 -1.00000 -32.500 -32.000 0.753
47 -0.06310 -0.27250 -1.00000 -32.000 -31.500 0.729
48 -0.06185 -0.26717 -1.00000 -31.500 -31.000 0.786
49 -0.06066 -0.26166 -1.00000 -31.000 -30.500 0.860
50 -0.05943 -0.25646 -1.00000 -30.500 -30.000 0.922
51 -0.05821 -0.25093 -1.00000 -30.000 -29.500 0.943
52 -0.05699 -0.24576 -1.00000 -29.500 -29.000 0.958
53 -0.05589 -0.22426 -1.00000 -29.000 -28.500 0.975
54 -0.05465 -0.23532 -1.00000 -28.500 -28.000 0.982
55 -0.05348 -0.23011 -1.00000 -28.000 -27.500 0.983
56 -0.07188 -0.28031 -1.00000 -27.500 -27.000 0.985
57 -0.05119 -0.21980 -1.00000 -27.000 -26.500 1.001
58 -0.05006 -0.21478 -1.00000 -26.500 -26.000 1.010
59 -0.04892 -0.20976 -1.00000 -26.000 -25.500 1.022
60 -0.04781 -0.20475 -1.00000 -25.500 -25.000 1.046
61 -0.04669 -0.19986 -1.00000 -25.000 -24.500 1.046
62 -0.04559 -0.19492 -1.00000 -24.500 -24.000 1.031
63 -0.04450 -0.18982 -1.00000 -24.000 -23.500 1.018
64 -0.04340 -0.18518 -1.00000 -23.500 -23.000 1.007
65 -0.04235 -0.18034 -1.00000 -23.000 -22.500 0.991
66 -0.04127 -0.17561 -1.00000 -22.500 -22.000 0.973
67 -0.04020 -0.17086 -1.00000 -22.000 -21.500 0.977
68 -0.03914 -0.16624 -1.00000 -21.500 -21.000 0.981
69 -0.03810 -0.16143 -1.00000 -21.000 -20.500 0.969
70 -0.03702 -0.15667 -1.00000 -20.500 -20.000 0.956
71 -0.03599 -0.15210 -1.00000 -20.000 -19.500 0.942
72 -0.03497 -0.14751 -1.00000 -19.500 -19.000 0.922
73 -0.03395 -0.14323 -1.00000 -19.000 -18.500 0.904
74 -0.03293 -0.13870 -1.00000 -18.500 -18.000 0.902
75 -0.03191 -0.13403 -1.00000 -18.000 -17.500 0.903
76 -0.03090 -0.12952 -1.00000 -17.500 -17.000 0.908
77 -0.02991 -0.12502 -1.00000 -17.000 -16.500 0.913
78 -0.02892 -0.12054 -1.00000 -16.500 -16.000 0.921
79 -0.02794 -0.11617 -1.00000 -16.000 -15.500 0.941
80 -0.02694 -0.11197 -1.00000 -15.500 -15.000 0.964
81 -0.02596 -0.10758 -1.00000 -15.000 -14.500 0.980
82 -0.02496 -0.10302 -1.00000 -14.500 -14.000 1.001
83 -0.02395 -0.09899 -1.00000 -14.000 -13.500 1.001
84 -0.02298 -0.09477 -1.00000 -13.500 -13.000 1.001
85 -0.02202 -0.09049 -1.00000 -13.000 -12.500 1.007
86 -0.02106 -0.08631 -1.00000 -12.500 -12.000 1.025
87 -0.02010 -0.08218 -1.00000 -12.000 -11.500 1.033
88 -0.01915 -0.07783 -1.00000 -11.500 -11.000 1.040
89 -0.01820 -0.07346 -1.00000 -11.000 -10.500 1.044
90 -0.01722 -0.06909 -1.00000 -10.500 -10.000 1.045
91 -0.01626 -0.06499 -1.00000 -10.000 -9.500 1.052
92 -0.01137 0.01002 -1.00000 -9.500 -9.000 1.058
93 -0.01434 -0.05640 -1.00000 -9.000 -8.500 1.067
94 -0.01339 -0.05221 -1.00000 -8.500 -8.000 1.083
95 -0.01246 -0.04805 -1.00000 -8.000 -7.500 1.100
96 -0.01152 -0.04385 -1.00000 -7.500 -7.000 1.119
97 -0.01058 -0.03974 -1.00000 -7.000 -6.500 1.142
98 -0.00964 -0.03548 -1.00000 -6.500 -6.000 1.164
99 -0.00871 -0.03132 -1.00000 -6.000 -5.500 1.175
100 -0.00062 0.00254 -1.00000 -5.500 -5.000 1.180
101 -0.00685 -0.02302 -1.00000 -5.000 -4.500 1.186
102 -0.00591 -0.01885 -1.00000 -4.500 -4.000 1.201
103 -0.00496 -0.01465 -1.00000 -4.000 -3.500 1.217
104 -0.00404 -0.01053 -1.00000 -3.500 -3.000 1.236
105 -0.00310 -0.00637 -1.00000 -3.000 -2.500 1.263
106 -0.00217 -0.00222 -1.00000 -2.500 -2.000 1.226
107 -0.00124 0.00194 -1.00000 -2.000 -1.500 1.013
108 -0.00030 0.00607 -1.00000 -1.500 -1.000 0.984
109 0.00063 0.01013 -1.00000 -1.000 -0.500 1.034
110 0.00156 0.01420 -1.00000 -0.500 0.000 1.065
111 0.00249 0.01832 -1.00000 0.000 0.500 1.104
112 0.00344 0.02250 -1.00000 0.500 1.000 1.130
113 0.00154 0.09046 -1.00000 1.000 1.500 1.157
114 0.00530 0.03074 -1.00000 1.500 2.000 1.173
115 0.00623 0.03485 -1.00000 2.000 2.500 1.186
116 0.00717 0.03899 -1.00000 2.500 3.000 1.201
117 0.00811 0.04320 -1.00000 3.000 3.500 1.200
118 0.00698 0.07343 -1.00000 3.500 4.000 1.183
119 0.01000 0.05164 -1.00000 4.000 4.500 1.176
120 0.01094 0.05571 -1.00000 4.500 5.000 1.170
121 0.01188 0.05995 -1.00000 5.000 5.500 1.155
122 0.01547 0.06024 -1.00000 5.500 6.000 1.120
123 0.01379 0.06839 -1.00000 6.000 6.500 1.095
124 0.01474 0.07263 -1.00000 6.500 7.000 1.076
125 0.01569 0.07686 -1.00000 7.000 7.500 1.068
126 0.01664 0.08110 -1.00000 7.500 8.000 1.080
127 0.01759 0.08530 -1.00000 8.000 8.500 1.073
128 0.01853 0.08956 -1.00000 8.500 9.000 1.077
129 0.01950 0.09384 -1.00000 9.000 9.500 1.111
130 0.02159 -0.01303 -1.00000 9.500 10.000 1.160
131 0.02147 0.10241 -1.00000 10.000 10.500 1.169
132 0.02244 0.10675 -1.00000 10.500 11.000 1.175
133 0.02342 0.11122 -1.00000 11.000 11.500 1.176
134 0.02441 0.11540 -1.00000 11.500 12.000 1.168
135 0.02541 0.11977 -1.00000 12.000 12.500 1.195
136 0.02639 0.12417 -1.00000 12.500 13.000 1.220
137 0.02739 0.12869 -1.00000 13.000 13.500 1.219
138 0.02839 0.13298 -1.00000 13.500 14.000 1.222
139 0.02940 0.13754 -1.00000 14.000 14.500 1.216
140 0.03039 0.14194 -1.00000 14.500 15.000 1.209
141 0.03140 0.14650 -1.00000 15.000 15.500 1.199
142 0.03242 0.15107 -1.00000 15.500 16.000 1.202
143 0.03344 0.15569 -1.00000 16.000 16.500 1.208
144 0.05194 0.43341 -1.00000 16.500 17.000 1.210
145 0.03689 0.22196 -1.00000 17.000 17.500 1.218
146 0.03656 0.16934 -1.00000 17.500 18.000 1.215
147 0.03759 0.17412 -1.00000 18.000 18.500 1.221
148 0.03862 0.17890 -1.00000 18.500 19.000 1.228
149 0.03969 0.18357 -1.00000 19.000 19.500 1.215
150 0.04075 0.18828 -1.00000 19.500 20.000 1.202
151 0.04180 0.19307 -1.00000 20.000 20.500 1.192
152 0.04287 0.19781 -1.00000 20.500 21.000 1.197
153 0.04397 0.20274 -1.00000 21.000 21.500 1.197
154 0.04506 0.20753 -1.00000 21.500 22.000 1.184
155 0.04617 0.21248 -1.00000 22.000 22.500 1.174
156 0.04729 0.21739 -1.00000 22.500 23.000 1.167
157 0.04843 0.22233 -1.00000 23.000 23.500 1.176
158 0.04955 0.22741 -1.00000 23.500 24.000 1.163
159 0.05072 0.23239 -1.00000 24.000 24.500 1.145
160 0.05186 0.23741 -1.00000 24.500 25.000 1.127
161 0.05301 0.24261 -1.00000 25.000 25.500 1.105
162 0.05418 0.24776 -1.00000 25.500 26.000 1.095
163 0.05537 0.25305 -1.00000 26.000 26.500 1.135
164 0.05655 0.25816 -1.00000 26.500 27.000 1.184
165 0.05774 0.26354 -1.00000 27.000 27.500 1.199
166 0.05897 0.26883 -1.00000 27.500 28.000 1.164
167 0.04681 0.34910 -1.00000 28.000 28.500 1.147
168 0.06142 0.27987 -1.00000 28.500 29.000 1.149
169 0.06267 0.28565 -1.00000 29.000 29.500 1.144
170 0.06395 0.29103 -1.00000 29.500 30.000 1.135
171 0.06521 0.29679 -1.00000 30.000 30.500 1.135
172 0.06651 0.30243 -1.00000 30.500 31.000 1.134
173 0.06781 0.30838 -1.00000 31.000 31.500 1.149
174 0.06914 0.31419 -1.00000 31.500 32.000 1.146
175 0.07052 0.31971 -1.00000 32.000 32.500 1.142
176 0.07183 0.32506 -1.00000 32.500 33.000 1.140
177 0.07320 0.33129 -1.00000 33.000 33.500 1.152
178 0.07461 0.33800 -1.00000 33.500 34.000 1.157
179 0.07605 0.34467 -1.00000 34.000 34.500 1.164
180 0.07744 0.35099 -1.00000 34.500 35.000 1.167
181 0.07897 0.35767 -1.00000 35.000 35.500 1.163
182 0.08046 0.36407 -1.00000 35.500 36.000 1.164
183 0.08186 0.37045 -1.00000 36.000 36.500 1.172
184 0.08340 0.37660 -1.00000 36.500 37.000 1.168
185 0.08496 0.38349 -1.00000 37.000 37.500 1.165
186 0.08647 0.39019 -1.00000 37.500 38.000 1.162
187 0.08800 0.39706 -1.00000 38.000 38.500 1.164
188 0.08956 0.40393 -1.00000 38.500 39.000 1.171
189 0.09115 0.41104 -1.00000 39.000 39.500 1.183
190 0.09277 0.41820 -1.00000 39.500 40.000 1.191
191 0.09442 0.42526 -1.00000 40.000 40.500 1.205
192 0.09607 0.43248 -1.00000 40.500 41.000 1.232
193 0.09778 0.43995 -1.00000 41.000 41.500 1.202
194 0.09952 0.44767 -1.00000 41.500 42.000 1.117
195 0.10130 0.45544 -1.00000 42.000 42.500 1.083
196 0.10307 0.46322 -1.00000 42.500 43.000 1.068
197 0.10492 0.47122 -1.00000 43.000 43.500 1.062
198 0.10672 0.47925 -1.00000 43.500 44.000 1.063
199 0.10862 0.48751 -1.00000 44.000 44.500 1.061
200 0.11057 0.49598 -1.00000 44.500 45.000 1.066
201 0.11251 0.50478 -1.00000 45.000 45.500 1.074
202 0.11448 0.51346 -1.00000 45.500 46.000 1.078
203 0.11657 0.52231 -1.00000 46.000 46.500 1.092
204 0.11866 0.53133 -1.00000 46.500 47.000 1.091
205 0.12077 0.54070 -1.00000 47.000 47.500 1.092
206 0.12294 0.55011 -1.00000 47.500 48.000 1.107
207 0.12513 0.55984 -1.00000 48.000 48.500 1.123
208 0.12739 0.56997 -1.00000 48.500 49.000 1.112
209 0.12972 0.58025 -1.00000 49.000 49.500 1.082
210 0.13205 0.59065 -1.00000 49.500 50.000 1.057
211 0.13443 0.60113 -1.00000 50.000 50.500 1.031
212 0.13688 0.61185 -1.00000 50.500 51.000 1.007
213 0.13940 0.62323 -1.00000 51.000 51.500 0.994
214 0.14199 0.63505 -1.00000 51.500 52.000 0.982
215 0.14463 0.64671 -1.00000 52.000 52.500 0.971
216 0.17627 0.47536 -1.00000 52.500 53.000 0.897
217 0.15016 0.67128 -1.00000 53.000 53.500 0.905
218 0.15301 0.68400 -1.00000 53.500 54.000 0.914
219 0.15589 0.69684 -1.00000 54.000 54.500 0.920
220 0.14463 1.00000 -0.92884 54.500 55.000 0.915
221 0.16194 0.72375 -1.00000 55.000 55.500 0.914
222 0.15153 0.80632 -1.00000 55.500 56.000 0.906
223 0.16834 0.75223 -1.00000 56.000 56.500 0.904
224 0.17170 0.76709 -1.00000 56.500 57.000 0.899
225 0.17511 0.78234 -1.00000 57.000 57.500 0.895
226 0.17864 0.79802 -1.00000 57.500 58.000 0.852
227 0.18231 0.81452 -1.00000 58.000 58.500 0.821
228 0.18602 0.83111 -1.00000 58.500 59.000 0.788
229 0.19000 0.84915 -1.00000 59.000 59.500 0.783
230 0.19412 0.86740 -1.00000 59.500 60.000 0.775
231 0.19838 0.88555 -1.00000 60.000 60.500 0.771
232 0.20259 0.90468 -1.00000 60.500 61.000 0.769
233 0.20717 0.92583 -1.00000 61.000 61.500 0.765
234 0.21177 0.94702 -1.00000 61.500 62.000 0.755
235 0.21656 0.96761 -1.00000 62.000 62.500 0.744
236 0.22117 0.98751 -1.00000 62.500 63.000 0.703
237 0.22414 1.00000 -0.99269 63.000 63.500 0.691
238 0.22412 1.00000 -0.97056 63.500 64.000 0.680
239 0.22421 1.00000 -0.94910 64.000 64.500 0.674
240 0.22436 1.00000 -0.92648 64.500 65.000 0.670
241 0.22432 1.00000 -0.90436 65.000 65.500 0.663
242 0.22433 1.00000 -0.88260 65.500 66.000 0.661
243 0.22436 1.00000 -0.86119 66.000 66.500 0.659
244 0.22440 1.00000 -0.83993 66.500 67.000 0.669
245 0.22443 1.00000 -0.81880 67.000 67.500 0.681
246 0.22446 1.00000 -0.79782 67.500 68.000 0.716
247 0.22449 1.00000 -0.77697 68.000 68.500 0.744
248 0.22452 1.00000 -0.75625 68.500 69.000 0.746
249 0.22456 1.00000 -0.73566 69.000 69.500 1.000
250 0.22459 1.00000 -0.71518 69.500 70.000 1.000
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 -0.763 0.000 0.000 473.4 225.7 ?
2 -0.508 0.000 0.500 519.4 82.1 ?
3 -1.000 0.232 0.291 803.2 266.7 ?
4 -0.015 0.268 0.791 803.2 266.7 ?
5 -0.950 0.500 0.000 519.4 82.1 ?
6 -0.185 0.500 0.500 473.4 225.7 ?
7 -0.677 0.732 0.209 803.2 266.7 ?
8 -0.168 0.768 0.709 803.2 266.7 ?
