#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:04:19 +0300 (Fri, 05 May 2023) $
#$Revision: 283163 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/87/1568718.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_1568718
loop_
_publ_author_name
'He, Jing'
'Yu, Mo-Han'
'Lian, Zhe'
'Fan, Yan-Qing'
'Guo, Sheng-Zhu'
'Li, Xiao-Nan'
'Wang, Ying'
'Wang, Wen-Guang'
'Cheng, Zhi-Yun'
'Jiang, Hua'
_publ_section_title
;
 Lemniscular carbon nanohoops with contiguous conjugation from planar
 chiral [2.2]paracyclophane: influence of the regioselective synthesis on
 topological chirality.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              4426
_journal_page_last               4433
_journal_paper_doi               10.1039/d2sc06825g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C104 H84 O8'
_chemical_formula_sum            'C104 H84 O8'
_chemical_formula_weight         1461.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-02-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-18 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                94.4940(10)
_cell_angle_beta                 95.4560(10)
_cell_angle_gamma                112.361(2)
_cell_formula_units_Z            2
_cell_length_a                   13.7107(2)
_cell_length_b                   16.2983(3)
_cell_length_c                   21.2715(3)
_cell_measurement_reflns_used    35940
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.0240
_cell_measurement_theta_min      3.3880
_cell_volume                     4342.02(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  21.00   0.50    0.60    --  -48.75  72.00  61.00  172
  2  ω   -111.00 -62.00   0.50    0.60    --  -48.75 -72.00 -68.00   98
  3  ω     47.00 111.00   0.50    0.60    --   48.75  72.00  61.00  128
  4  ω   -174.00-111.00   0.50    2.41    -- -102.00 -72.00 -68.00  126
  5  ω    -88.00 -42.00   0.50    2.41    -- -102.00  72.00  61.00   92
  6  ω   -109.00 -83.00   0.50    2.41    -- -102.00 -72.00 -68.00   52
  7  ω     85.00 174.00   0.50    2.41    --  102.75  72.00  61.00  178
  8  ω     44.00  90.00   0.50    2.41    --  102.75 -72.00 -68.00   92
  9  ω    -11.00  17.00   0.50    0.60    --  -48.75  19.00  30.00   56
 10  ω    -22.00  46.00   0.50    0.60    --   48.75 -72.00 -68.00  136
 11  ω     19.00  87.00   0.50    0.60    --   48.75-125.00 -30.00  136
 12  ω     95.00 121.00   0.50    0.60    --   48.75 125.00 150.00   52
 13  ω    -24.00  28.00   0.50    0.60    --   48.75 -19.00 120.00  104
 14  ω     83.00 116.00   0.50    0.60    --   48.75 125.00 -90.00   66
 15  ω     84.00 121.00   0.50    0.60    --   48.75 125.00   0.00   74
 16  ω    -57.00 -32.00   0.50    2.41    -- -102.00  57.00 150.00   50
 17  ω   -108.00 -81.00   0.50    2.41    -- -102.00 -77.00 -90.00   54
 18  ω    -62.00 -36.00   0.50    2.41    -- -102.00  57.00 -90.00   52
 19  ω   -169.00-119.00   0.50    2.41    -- -102.00 -77.00 -90.00  100
 20  ω   -112.00 -82.00   0.50    2.41    -- -102.00 -77.00-180.00   60
 21  ω   -166.00-122.00   0.50    2.41    -- -102.00 -77.00-180.00   88
 22  ω   -105.00 -31.00   0.50    2.41    -- -102.00 125.00  60.00  148
 23  ω   -173.00 -99.00   0.50    2.41    -- -102.00 -37.00 150.00  148
 24  ω     57.00  82.00   0.50    2.41    --  102.75 -77.00  30.00   50
 25  ω     31.00 115.00   0.50    2.41    --  102.75-125.00-150.00  168
 26  ω     31.00 109.00   0.50    2.41    --  102.75 -99.00-150.00  156
 27  ω     50.00 115.00   0.50    2.41    --  102.75-125.00  60.00  130
 28  ω     43.00 105.00   0.50    2.41    --  102.75 -99.00 -90.00  124
 29  ω     71.00 105.00   0.50    2.41    --  102.75 -99.00 120.00   68
 30  ω     45.00 116.00   0.50    2.41    --  102.75-125.00 150.00  142
 31  ω     61.00  88.00   0.50    2.41    --  102.75 -99.00  30.00   54
 32  ω    101.00 167.00   0.50    2.41    --  102.75  57.00 -30.00  132
 33  ω     41.00  66.00   0.50    2.41    --  102.75 -57.00-180.00   50
 34  ω     78.00 114.00   0.50    2.41    --  102.75-125.00   0.00   72
 35  ω     31.00  56.00   0.50    2.41    --  102.75 -57.00-150.00   50
 36  ω     31.00  57.00   0.50    2.41    --  102.75-125.00-120.00   52
 37  ω     87.00 112.00   0.50    2.41    --  102.75-125.00-120.00   50
 38  ω     36.00  70.00   0.50    2.41    --  102.75-125.00   0.00   68
 39  ω     90.00 165.00   0.50    2.41    --  102.75  57.00   0.00  150
 40  ω     35.00  64.00   0.50    2.41    --  102.75 -57.00  90.00   58
 41  ω     62.00  92.00   0.50    2.41    --  102.75 -99.00 -60.00   60
 42  ω     37.00  64.00   0.50    2.41    --  102.75 -57.00 120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0154635000
_diffrn_orient_matrix_UB_12      0.0508863000
_diffrn_orient_matrix_UB_13      -0.0587464000
_diffrn_orient_matrix_UB_21      -0.1070388000
_diffrn_orient_matrix_UB_22      0.0093293000
_diffrn_orient_matrix_UB_23      0.0037424000
_diffrn_orient_matrix_UB_31      0.0578040000
_diffrn_orient_matrix_UB_32      0.0890747000
_diffrn_orient_matrix_UB_33      0.0437165000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55712
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.347
_diffrn_reflns_theta_min         3.408
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'fluorescent light white'
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         17529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0913
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0426P)²+19.6234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2200
_refine_ls_wR_factor_ref         0.2275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15073
_reflns_number_total             17529
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06825g2.cif
_cod_data_source_block           20220217a_auto
_cod_depositor_comments
'Adding full bibliography for 1568718--1568719.cif.'
_cod_original_cell_volume        4342.01(13)
_cod_database_code               1568718
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O'
_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_frames
;
01a20160b9ba7d7eaf7c6c572db561ceea00036e4a3
;
_diffrn_oxdiff_digest_hkl
;
017cdfd18e242c6f9bb838b0f68b0dd583301b
;
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00W(H00A,H00B), C44(H44A,H44B), C01S(H01A,H01B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C71(H71), C77(H77), C00Q(H00Q), C86(H86), C147(H147), C60(H60),
 C155(H155), C68(H68), C101(H101), C57(H57), C72(H72), C58(H58), C78(H78),
 C96(H96), C73(H73), C99(H99), C85(H85), C61(H61), C103(H103), C114(H114),
 C109(H109), C80(H80), C84(H84), C111(H111), C136(H136), C01V(H01V), C128(H128),
  C112(H112), C102(H102), C87(H87), C116(H116), C79(H79), C67(H67), C028(H028),
 C108(H108), C130(H130), C65(H65), C141(H141), C02F(H02F), C115(H115),
 C117(H117), C137(H137), C153(H153), C66(H66), C122(H122), C123(H123),
 C131(H131), C125(H125), C124(H124), C142(H142), C129(H129)
2.c Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C76(H76A,H76B,H76C), C140(H14A,H14B,
 H14C), C119(H11A,H11B,H11C), C118(H11D,H11E,H11F), C82(H82A,H82B,H82C),
 C139(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.574
_oxdiff_exptl_absorpt_empirical_full_min 0.270
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O15 O 0.0250(2) 1.29685(16) 0.79398(13) 0.0248(6) Uani 1 1 d . . . . .
O17 O -0.1779(2) 0.40235(16) 0.84648(12) 0.0272(6) Uani 1 1 d . . . . .
O12 O 0.6924(2) 0.81653(19) 0.02220(13) 0.0311(6) Uani 1 1 d . . . . .
O13 O 0.5938(2) 1.04892(18) 0.12272(14) 0.0320(6) Uani 1 1 d . . . . .
O16 O -0.0880(3) 0.67775(17) 1.00999(13) 0.0328(7) Uani 1 1 d . . . . .
O10 O 0.2285(3) 0.12203(17) 0.39526(14) 0.0336(7) Uani 1 1 d . . . . .
O11 O 0.3261(3) 0.13355(18) 0.17403(14) 0.0349(7) Uani 1 1 d . . . . .
O14 O 0.2778(3) 1.38198(18) 0.63122(14) 0.0370(7) Uani 1 1 d . . . . .
C75 C 0.0816(3) 1.2511(2) 0.76160(17) 0.0208(7) Uani 1 1 d . . . . .
C95 C 0.3160(3) 0.8048(2) 0.59755(17) 0.0224(7) Uani 1 1 d . . . . .
C00G C 0.0646(3) 1.1635(2) 0.78952(17) 0.0189(7) Uani 1 1 d . . . . .
C94 C 0.3760(3) 0.8691(2) 0.55990(17) 0.0219(7) Uani 1 1 d . . . . .
C152 C -0.0376(3) 0.5630(2) 0.66390(17) 0.0227(8) Uani 1 1 d . . . . .
C90 C 0.3471(3) 1.1040(2) 0.60301(18) 0.0208(7) Uani 1 1 d . . . . .
C00K C 0.6639(3) 0.9461(3) 0.15415(18) 0.0238(8) Uani 1 1 d . . . . .
H00K H 0.7107 0.9873 0.1885 0.029 Uiso 1 1 calc R . . . .
C71 C 0.0374(3) 1.0793(2) 0.87937(17) 0.0217(7) Uani 1 1 d . . . . .
H71 H 0.0296 1.0772 0.9232 0.026 Uiso 1 1 calc R . . . .
C00M C 0.1915(3) 0.6943(2) 0.42297(16) 0.0199(7) Uani 1 1 d . . . . .
C146 C 0.1981(3) 0.7825(2) 0.42433(17) 0.0204(7) Uani 1 1 d . . . . .
C77 C 0.1966(3) 1.3141(2) 0.77892(17) 0.0205(7) Uani 1 1 d . . . . .
H77 H 0.2220 1.3372 0.8224 0.025 Uiso 1 1 calc R . . . .
C69 C 0.0090(3) 0.9168(2) 0.86925(17) 0.0203(7) Uani 1 1 d . . . . .
C00Q C 0.1288(3) 0.6413(2) 0.46412(17) 0.0204(7) Uani 1 1 d . . . . .
H00Q H 0.1090 0.5784 0.4579 0.024 Uiso 1 1 calc R . . . .
C86 C 0.3316(3) 1.1617(2) 0.56132(18) 0.0237(8) Uani 1 1 d . . . . .
H86 H 0.3422 1.1541 0.5181 0.028 Uiso 1 1 calc R . . . .
C147 C 0.1646(3) 0.8214(2) 0.47467(17) 0.0225(7) Uani 1 1 d . . . . .
H147 H 0.1698 0.8812 0.4750 0.027 Uiso 1 1 calc R . . . .
C60 C -0.2181(3) 0.5338(2) 0.86587(17) 0.0215(7) Uani 1 1 d . . . . .
H60 H -0.2895 0.5039 0.8458 0.026 Uiso 1 1 calc R . . . .
C93 C 0.3780(3) 0.9582(2) 0.56983(18) 0.0216(7) Uani 1 1 d . . . . .
C155 C 0.0604(3) 1.0875(2) 0.75186(17) 0.0223(7) Uani 1 1 d . . . . .
H155 H 0.0687 1.0899 0.7081 0.027 Uiso 1 1 calc R . . . .
C00W C 0.2667(3) 0.6638(2) 0.38908(17) 0.0233(8) Uani 1 1 d . . . . .
H00A H 0.2608 0.6747 0.3440 0.028 Uiso 1 1 calc R . . . .
H00B H 0.2457 0.5988 0.3900 0.028 Uiso 1 1 calc R . . . .
C68 C 0.0372(3) 0.8494(2) 0.84268(18) 0.0239(8) Uani 1 1 d . . . . .
H68 H 0.0763 0.8595 0.8075 0.029 Uiso 1 1 calc R . . . .
C98 C 0.3930(3) 0.7517(2) 0.49001(18) 0.0218(7) Uani 1 1 d . . . . .
C101 C -0.0520(3) 0.4744(2) 0.75095(18) 0.0253(8) Uani 1 1 d . . . . .
H101 H -0.0363 0.4298 0.7708 0.030 Uiso 1 1 calc R . . . .
C57 C -0.0338(3) 0.5417(2) 0.89155(17) 0.0225(7) Uani 1 1 d . . . . .
H57 H 0.0175 0.5159 0.8896 0.027 Uiso 1 1 calc R . . . .
C110 C 0.2967(3) 0.2794(2) 0.40124(17) 0.0236(8) Uani 1 1 d . . . . .
C72 C 0.0441(3) 1.0084(2) 0.77798(17) 0.0214(7) Uani 1 1 d . . . . .
H72 H 0.0416 0.9576 0.7516 0.026 Uiso 1 1 calc R . . . .
C143 C 0.3740(3) 0.8957(2) 0.28914(17) 0.0225(7) Uani 1 1 d . . . . .
C149 C 0.0945(3) 0.6796(2) 0.51456(17) 0.0229(7) Uani 1 1 d . . . . .
C154 C -0.1104(3) 0.5159(2) 0.78004(17) 0.0218(7) Uani 1 1 d . . . . .
C58 C -0.0105(3) 0.6135(2) 0.93308(18) 0.0232(8) Uani 1 1 d . . . . .
H58 H 0.0575 0.6374 0.9581 0.028 Uiso 1 1 calc R . . . .
C44 C 0.2344(3) 0.8210(2) 0.63461(17) 0.0247(8) Uani 1 1 d . . . . .
H44A H 0.2690 0.8790 0.6621 0.030 Uiso 1 1 calc R . . . .
H44B H 0.2086 0.7735 0.6625 0.030 Uiso 1 1 calc R . . . .
C106 C 0.3388(3) 0.6001(2) 0.51982(18) 0.0253(8) Uani 1 1 d . . . . .
C019 C -0.1366(3) 0.4986(2) 0.84735(17) 0.0216(7) Uani 1 1 d . . . . .
C70 C 0.0313(3) 1.0019(2) 0.84180(17) 0.0199(7) Uani 1 1 d . . . . .
C78 C 0.0483(3) 1.2362(2) 0.69084(18) 0.0233(7) Uani 1 1 d . . . . .
H78 H -0.0254 1.2070 0.6755 0.028 Uiso 1 1 calc R . . . .
C96 C 0.3175(3) 0.7207(2) 0.58860(17) 0.0228(7) Uani 1 1 d . . . . .
H96 H 0.2928 0.6809 0.6193 0.027 Uiso 1 1 calc R . . . .
C73 C 0.0544(3) 1.1581(2) 0.85369(17) 0.0225(7) Uani 1 1 d . . . . .
H73 H 0.0592 1.2095 0.8803 0.027 Uiso 1 1 calc R . . . .
C99 C 0.4130(3) 0.8406(2) 0.50675(18) 0.0234(8) Uani 1 1 d . . . . .
H99 H 0.4529 0.8837 0.4815 0.028 Uiso 1 1 calc R . . . .
C01F C -0.0853(3) 0.6594(2) 0.94294(17) 0.0236(8) Uani 1 1 d . . . . .
C148 C 0.1239(3) 0.7733(2) 0.52419(17) 0.0216(7) Uani 1 1 d . . . . .
C85 C 0.3013(3) 1.2292(3) 0.58253(18) 0.0261(8) Uani 1 1 d . . . . .
H85 H 0.2923 1.2684 0.5539 0.031 Uiso 1 1 calc R . . . .
C97 C 0.3543(3) 0.6924(2) 0.53551(18) 0.0232(8) Uani 1 1 d . . . . .
C144 C 0.3128(3) 0.8695(2) 0.34031(18) 0.0248(8) Uani 1 1 d . . . . .
C61 C -0.1956(3) 0.6042(2) 0.90870(18) 0.0232(8) Uani 1 1 d . . . . .
H61 H -0.2522 0.6210 0.9184 0.028 Uiso 1 1 calc R . . . .
C103 C -0.0160(3) 0.4968(2) 0.69327(18) 0.0252(8) Uani 1 1 d . . . . .
H103 H 0.0232 0.4672 0.6738 0.030 Uiso 1 1 calc R . . . .
C114 C 0.2051(3) 0.1889(2) 0.29988(18) 0.0225(7) Uani 1 1 d . . . . .
H114 H 0.1344 0.1815 0.3053 0.027 Uiso 1 1 calc R . . . .
C109 C 0.2132(3) 0.2852(3) 0.43132(18) 0.0263(8) Uani 1 1 d . . . . .
H109 H 0.1490 0.2338 0.4288 0.032 Uiso 1 1 calc R . . . .
C80 C 0.2640(3) 1.3390(2) 0.73676(18) 0.0244(8) Uani 1 1 d . . . . .
H80 H 0.3351 1.3792 0.7517 0.029 Uiso 1 1 calc R . . . .
C84 C 0.3039(3) 1.1866(3) 0.68800(18) 0.0261(8) Uani 1 1 d . . . . .
H84 H 0.2964 1.1960 0.7316 0.031 Uiso 1 1 calc R . . . .
C92 C 0.3691(3) 1.0273(2) 0.58226(18) 0.0219(7) Uani 1 1 d . . . . .
C01R C 0.2571(3) 0.8353(2) 0.37931(18) 0.0244(8) Uani 1 1 d . . . . .
C01S C 0.3863(3) 0.7149(2) 0.42130(18) 0.0232(8) Uani 1 1 d . . . . .
H01A H 0.4234 0.6734 0.4196 0.028 Uiso 1 1 calc R . . . .
H01B H 0.4229 0.7648 0.3971 0.028 Uiso 1 1 calc R . . . .
C111 C 0.3913(3) 0.3542(3) 0.40685(19) 0.0279(8) Uani 1 1 d . . . . .
H111 H 0.4499 0.3502 0.3883 0.033 Uiso 1 1 calc R . . . .
C136 C 0.5327(3) 0.8315(3) 0.04685(18) 0.0264(8) Uani 1 1 d . . . . .
H136 H 0.4901 0.7946 0.0095 0.032 Uiso 1 1 calc R . . . .
C01V C 0.4533(3) 0.9809(2) 0.28983(17) 0.0223(7) Uani 1 1 d . . . . .
H01V H 0.4665 1.0256 0.3247 0.027 Uiso 1 1 calc R . . . .
C81 C 0.2350(3) 1.3074(2) 0.66651(18) 0.0250(8) Uani 1 1 d . . . . .
C128 C 0.5001(3) 0.6209(3) 0.16475(19) 0.0284(8) Uani 1 1 d . . . . .
H128 H 0.4601 0.6105 0.1995 0.034 Uiso 1 1 calc R . . . .
C112 C 0.4009(3) 0.4348(3) 0.43933(19) 0.0291(8) Uani 1 1 d . . . . .
H112 H 0.4654 0.4860 0.4419 0.035 Uiso 1 1 calc R . . . .
C64 C -0.0475(3) 0.7511(2) 0.91842(18) 0.0236(8) Uani 1 1 d . . . . .
C127 C 0.5207(3) 0.5510(2) 0.13437(19) 0.0251(8) Uani 1 1 d . . . . .
C102 C -0.1359(3) 0.5786(2) 0.74923(18) 0.0248(8) Uani 1 1 d . . . . .
H102 H -0.1784 0.6058 0.7677 0.030 Uiso 1 1 calc R . . . .
C87 C 0.3349(3) 1.1191(3) 0.66691(18) 0.0270(8) Uani 1 1 d . . . . .
H87 H 0.3482 1.0823 0.6962 0.032 Uiso 1 1 calc R . . . .
C151 C 0.0448(3) 0.6281(2) 0.56304(18) 0.0243(8) Uani 1 1 d . . . . .
C116 C 0.2315(3) 0.1944(2) 0.24161(19) 0.0257(8) Uani 1 1 d . . . . .
H116 H 0.1799 0.1936 0.2082 0.031 Uiso 1 1 calc R . . . .
C83 C 0.2837(3) 1.2409(2) 0.64567(17) 0.0223(7) Uani 1 1 d . . . . .
C79 C 0.1157(3) 1.2614(2) 0.64869(18) 0.0256(8) Uani 1 1 d . . . . .
H79 H 0.0875 1.2500 0.6049 0.031 Uiso 1 1 calc R . . . .
C67 C -0.0481(3) 0.8989(2) 0.92139(18) 0.0243(8) Uani 1 1 d . . . . .
H67 H -0.0682 0.9437 0.9406 0.029 Uiso 1 1 calc R . . . .
C028 C 0.3540(3) 0.8318(2) 0.23639(19) 0.0270(8) Uani 1 1 d . . . . .
H028 H 0.3007 0.7736 0.2355 0.032 Uiso 1 1 calc R . . . .
C108 C 0.2224(3) 0.3650(2) 0.46498(18) 0.0256(8) Uani 1 1 d . . . . .
H108 H 0.1651 0.3678 0.4856 0.031 Uiso 1 1 calc R . . . .
C130 C 0.5369(3) 0.7048(3) 0.14499(19) 0.0293(8) Uani 1 1 d . . . . .
H130 H 0.5232 0.7515 0.1669 0.035 Uiso 1 1 calc R . . . .
C65 C -0.0759(3) 0.8179(2) 0.94545(18) 0.0264(8) Uani 1 1 d . . . . .
H65 H -0.1147 0.8078 0.9807 0.032 Uiso 1 1 calc R . . . .
C141 C 0.5129(3) 1.0004(2) 0.23944(18) 0.0233(8) Uani 1 1 d . . . . .
H141 H 0.5682 1.0578 0.2409 0.028 Uiso 1 1 calc R . . . .
C120 C 0.3389(3) 0.2018(2) 0.22521(18) 0.0266(8) Uani 1 1 d . . . . .
C02E C 0.4925(3) 0.9367(2) 0.18688(17) 0.0225(7) Uani 1 1 d . . . . .
C02F C 0.6930(3) 0.8844(3) 0.12837(19) 0.0266(8) Uani 1 1 d . . . . .
H02F H 0.7587 0.8830 0.1459 0.032 Uiso 1 1 calc R . . . .
C115 C 0.3820(3) 0.1908(2) 0.34071(19) 0.0271(8) Uani 1 1 d . . . . .
H115 H 0.4306 0.1853 0.3734 0.033 Uiso 1 1 calc R . . . .
C150 C 0.0059(3) 0.5942(2) 0.60734(18) 0.0249(8) Uani 1 1 d . . . . .
C138 C 0.5618(3) 0.9559(3) 0.13292(18) 0.0252(8) Uani 1 1 d . . . . .
C121 C 0.3925(3) 0.2920(2) 0.20028(19) 0.0263(8) Uani 1 1 d . . . . .
C117 C 0.4089(3) 0.1954(2) 0.2823(2) 0.0276(8) Uani 1 1 d . . . . .
H117 H 0.4762 0.1946 0.2760 0.033 Uiso 1 1 calc R . . . .
C137 C 0.5035(3) 0.8937(3) 0.07277(18) 0.0277(8) Uani 1 1 d . . . . .
H137 H 0.4423 0.8996 0.0524 0.033 Uiso 1 1 calc R . . . .
C153 C -0.1000(3) 0.6020(2) 0.69174(18) 0.0274(8) Uani 1 1 d . . . . .
H153 H -0.1181 0.6449 0.6712 0.033 Uiso 1 1 calc R . . . .
C107 C 0.3268(3) 0.5270(2) 0.49865(18) 0.0274(8) Uani 1 1 d . . . . .
C66 C 0.0093(3) 0.7675(2) 0.86647(18) 0.0253(8) Uani 1 1 d . . . . .
H66 H 0.0291 0.7225 0.8473 0.030 Uiso 1 1 calc R . . . .
C45 C 0.1359(3) 0.8220(2) 0.58969(18) 0.0260(8) Uani 1 1 d . . . . .
H45A H 0.0702 0.7934 0.6090 0.031 Uiso 1 1 calc R . . . .
H45B H 0.1456 0.8847 0.5859 0.031 Uiso 1 1 calc R . . . .
C132 C 0.5939(3) 0.7219(3) 0.09328(18) 0.0258(8) Uani 1 1 d . . . . .
C133 C 0.6285(3) 0.8157(3) 0.07272(18) 0.0262(8) Uani 1 1 d . . . . .
C126 C 0.4809(3) 0.4612(3) 0.15743(19) 0.0282(8) Uani 1 1 d . . . . .
C113 C 0.3163(3) 0.4409(2) 0.46828(18) 0.0270(8) Uani 1 1 d . . . . .
C02U C 0.2796(3) 0.1936(2) 0.35819(18) 0.0239(8) Uani 1 1 d . . . . .
C62 C -0.2024(4) 0.3733(3) 0.9069(2) 0.0325(9) Uani 1 1 d . . . . .
H62A H -0.2149 0.3098 0.9054 0.049 Uiso 1 1 calc GR . . . .
H62B H -0.2665 0.3818 0.9168 0.049 Uiso 1 1 calc GR . . . .
H62C H -0.1427 0.4082 0.9399 0.049 Uiso 1 1 calc GR . . . .
C122 C 0.4161(4) 0.3703(3) 0.24085(19) 0.0310(9) Uani 1 1 d . . . . .
H122 H 0.4016 0.3664 0.2836 0.037 Uiso 1 1 calc R . . . .
C123 C 0.4157(3) 0.2992(3) 0.13810(19) 0.0297(9) Uani 1 1 d . . . . .
H123 H 0.4019 0.2469 0.1097 0.036 Uiso 1 1 calc R . . . .
C131 C 0.6161(3) 0.6537(3) 0.06314(19) 0.0286(8) Uani 1 1 d . . . . .
H131 H 0.6562 0.6646 0.0284 0.034 Uiso 1 1 calc R . . . .
C63 C -0.1287(4) 0.5993(3) 1.0412(2) 0.0353(10) Uani 1 1 d . . . . .
H63A H -0.2046 0.5667 1.0259 0.053 Uiso 1 1 calc GR . . . .
H63B H -0.1190 0.6167 1.0873 0.053 Uiso 1 1 calc GR . . . .
H63C H -0.0902 0.5609 1.0319 0.053 Uiso 1 1 calc GR . . . .
C125 C 0.4591(3) 0.3829(3) 0.11745(19) 0.0296(9) Uani 1 1 d . . . . .
H125 H 0.4742 0.3866 0.0749 0.036 Uiso 1 1 calc R . . . .
C76 C -0.0883(3) 1.2501(3) 0.7861(2) 0.0332(9) Uani 1 1 d . . . . .
H76A H -0.1176 1.2482 0.7419 0.050 Uiso 1 1 calc GR . . . .
H76B H -0.1189 1.2811 0.8146 0.050 Uiso 1 1 calc GR . . . .
H76C H -0.1059 1.1890 0.7965 0.050 Uiso 1 1 calc GR . . . .
C124 C 0.4601(4) 0.4536(3) 0.2204(2) 0.0325(9) Uani 1 1 d . . . . .
H124 H 0.4764 0.5059 0.2492 0.039 Uiso 1 1 calc R . . . .
C142 C 0.4108(3) 0.8524(3) 0.18571(19) 0.0269(8) Uani 1 1 d . . . . .
H142 H 0.3943 0.8090 0.1496 0.032 Uiso 1 1 calc R . . . .
C140 C 0.7312(4) 0.8997(3) -0.0029(2) 0.0328(9) Uani 1 1 d . . . . .
H14A H 0.7582 0.8920 -0.0430 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.7889 0.9438 0.0276 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.6734 0.9206 -0.0105 0.049 Uiso 1 1 calc GR . . . .
C129 C 0.5797(3) 0.5690(3) 0.08359(19) 0.0294(8) Uani 1 1 d . . . . .
H129 H 0.5956 0.5229 0.0625 0.035 Uiso 1 1 calc R . . . .
C119 C 0.2680(4) 0.0449(3) 0.1868(2) 0.0346(10) Uani 1 1 d . . . . .
H11A H 0.2734 0.0022 0.1537 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.1931 0.0354 0.1873 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.2974 0.0360 0.2283 0.052 Uiso 1 1 calc GR . . . .
C118 C 0.2040(4) 0.0345(3) 0.3633(2) 0.0411(11) Uani 1 1 d . . . . .
H11D H 0.1607 0.0266 0.3222 0.062 Uiso 1 1 calc GR . . . .
H11E H 0.1644 -0.0105 0.3895 0.062 Uiso 1 1 calc GR . . . .
H11F H 0.2702 0.0275 0.3564 0.062 Uiso 1 1 calc GR . . . .
C82 C 0.2332(6) 1.4471(3) 0.6404(3) 0.0573(17) Uani 1 1 d . . . . .
H82A H 0.1584 1.4219 0.6212 0.086 Uiso 1 1 calc GR . . . .
H82B H 0.2726 1.4997 0.6203 0.086 Uiso 1 1 calc GR . . . .
H82C H 0.2377 1.4646 0.6861 0.086 Uiso 1 1 calc GR . . . .
C139 C 0.5096(4) 1.0760(4) 0.1039(3) 0.0473(12) Uani 1 1 d . . . . .
H13A H 0.4792 1.0507 0.0598 0.071 Uiso 1 1 calc GR . . . .
H13B H 0.5371 1.1414 0.1074 0.071 Uiso 1 1 calc GR . . . .
H13C H 0.4543 1.0545 0.1317 0.071 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C76 O15 C75 115.1(3) . . ?
C62 O17 C019 113.7(3) . . ?
C140 O12 C133 113.4(3) . . ?
C139 O13 C138 115.6(3) . . ?
C63 O16 C01F 113.9(3) . . ?
C118 O10 C02U 113.9(3) . . ?
C119 O11 C120 114.2(3) . . ?
C82 O14 C81 113.6(3) . . ?
O15 C75 C00G 109.2(3) . . ?
O15 C75 C77 103.3(3) . . ?
O15 C75 C78 111.2(3) . . ?
C77 C75 C00G 109.0(3) . . ?
C78 C75 C00G 112.3(3) . . ?
C78 C75 C77 111.4(3) . . ?
C94 C95 C44 120.9(3) . . ?
C96 C95 C94 117.4(3) . . ?
C96 C95 C44 120.2(3) . . ?
C155 C00G C75 121.4(3) . . ?
C73 C00G C75 120.4(3) . . ?
C73 C00G C155 118.2(3) . . ?
C95 C94 C93 118.3(3) . . ?
C99 C94 C95 119.2(3) . . ?
C99 C94 C93 121.3(3) . . ?
C103 C152 C150 122.0(4) . . ?
C153 C152 C103 118.8(3) . . ?
C153 C152 C150 119.1(3) . . ?
C86 C90 C92 122.8(3) . . ?
C86 C90 C87 118.3(3) . . ?
C87 C90 C92 118.7(3) . . ?
C02F C00K C138 124.4(4) . . ?
C73 C71 C70 121.3(3) . . ?
C146 C00M C00W 121.2(3) . . ?
C00Q C00M C146 117.3(3) . . ?
C00Q C00M C00W 120.3(3) . . ?
C00M C146 C01R 117.2(3) . . ?
C147 C146 C00M 120.6(3) . . ?
C147 C146 C01R 121.3(3) . . ?
C80 C77 C75 123.5(3) . . ?
C68 C69 C70 122.3(3) . . ?
C68 C69 C67 117.2(3) . . ?
C67 C69 C70 120.4(3) . . ?
C00M C00Q C149 120.9(3) . . ?
C85 C86 C90 120.4(3) . . ?
C148 C147 C146 120.8(3) . . ?
C61 C60 C019 123.5(4) . . ?
C92 C93 C94 171.7(4) . . ?
C72 C155 C00G 120.5(3) . . ?
C00M C00W C01S 111.6(3) . . ?
C66 C68 C69 121.5(3) . . ?
C99 C98 C97 117.3(3) . . ?
C99 C98 C01S 121.0(3) . . ?
C97 C98 C01S 120.0(3) . . ?
C103 C101 C154 121.2(3) . . ?
C58 C57 C019 123.9(3) . . ?
C109 C110 C02U 119.7(3) . . ?
C111 C110 C109 118.9(3) . . ?
C111 C110 C02U 121.2(3) . . ?
C155 C72 C70 121.5(3) . . ?
C01V C143 C144 123.3(3) . . ?
C01V C143 C028 118.9(3) . . ?
C028 C143 C144 117.8(3) . . ?
C00Q C149 C148 119.9(3) . . ?
C00Q C149 C151 121.3(3) . . ?
C148 C149 C151 118.0(3) . . ?
C101 C154 C019 119.8(3) . . ?
C102 C154 C101 118.6(3) . . ?
C102 C154 C019 121.3(3) . . ?
C57 C58 C01F 123.8(4) . . ?
C95 C44 C45 112.6(3) . . ?
C107 C106 C97 171.1(4) . . ?
O17 C019 C60 110.1(3) . . ?
O17 C019 C57 110.3(3) . . ?
O17 C019 C154 105.6(3) . . ?
C60 C019 C154 112.2(3) . . ?
C57 C019 C60 111.5(3) . . ?
C57 C019 C154 107.0(3) . . ?
C71 C70 C69 120.8(3) . . ?
C72 C70 C71 117.3(3) . . ?
C72 C70 C69 121.8(3) . . ?
C79 C78 C75 123.9(4) . . ?
C95 C96 C97 121.6(3) . . ?
C71 C73 C00G 121.1(3) . . ?
C98 C99 C94 121.7(3) . . ?
O16 C01F C58 110.0(3) . . ?
O16 C01F C61 110.8(3) . . ?
O16 C01F C64 105.2(3) . . ?
C58 C01F C61 111.2(3) . . ?
C58 C01F C64 111.8(3) . . ?
C61 C01F C64 107.6(3) . . ?
C147 C148 C149 117.3(3) . . ?
C147 C148 C45 119.8(3) . . ?
C149 C148 C45 121.3(3) . . ?
C86 C85 C83 120.9(3) . . ?
C98 C97 C106 117.7(3) . . ?
C96 C97 C98 119.7(3) . . ?
C96 C97 C106 121.8(3) . . ?
C01R C144 C143 170.7(4) . . ?
C60 C61 C01F 123.9(3) . . ?
C101 C103 C152 119.9(4) . . ?
C116 C114 C02U 124.4(4) . . ?
C108 C109 C110 121.0(4) . . ?
C77 C80 C81 124.0(4) . . ?
C87 C84 C83 120.3(3) . . ?
C93 C92 C90 171.7(4) . . ?
C144 C01R C146 169.9(4) . . ?
C98 C01S C00W 111.7(3) . . ?
C110 C111 C112 120.6(4) . . ?
C137 C136 C133 124.0(4) . . ?
C141 C01V C143 120.0(3) . . ?
O14 C81 C80 109.7(3) . . ?
O14 C81 C83 106.1(3) . . ?
O14 C81 C79 110.6(3) . . ?
C80 C81 C83 111.7(3) . . ?
C80 C81 C79 111.1(3) . . ?
C79 C81 C83 107.6(3) . . ?
C130 C128 C127 121.0(4) . . ?
C111 C112 C113 120.3(4) . . ?
C65 C64 C01F 119.8(3) . . ?
C65 C64 C66 118.6(3) . . ?
C66 C64 C01F 121.4(3) . . ?
C128 C127 C126 119.8(3) . . ?
C129 C127 C128 117.8(3) . . ?
C129 C127 C126 122.4(4) . . ?
C153 C102 C154 120.8(4) . . ?
C84 C87 C90 121.1(3) . . ?
C150 C151 C149 172.7(4) . . ?
C114 C116 C120 123.8(4) . . ?
C85 C83 C81 120.5(3) . . ?
C84 C83 C85 118.8(3) . . ?
C84 C83 C81 120.6(3) . . ?
C78 C79 C81 123.6(4) . . ?
C65 C67 C69 121.7(3) . . ?
C142 C028 C143 120.7(3) . . ?
C109 C108 C113 119.7(4) . . ?
C128 C130 C132 120.9(4) . . ?
C67 C65 C64 120.6(3) . . ?
C01V C141 C02E 120.9(3) . . ?
O11 C120 C116 110.0(3) . . ?
O11 C120 C121 106.6(3) . . ?
O11 C120 C117 110.4(3) . . ?
C116 C120 C121 108.4(3) . . ?
C116 C120 C117 111.6(3) . . ?
C117 C120 C121 109.7(3) . . ?
C141 C02E C138 121.2(3) . . ?
C141 C02E C142 118.6(3) . . ?
C142 C02E C138 120.1(3) . . ?
C00K C02F C133 124.0(4) . . ?
C117 C115 C02U 124.1(4) . . ?
C151 C150 C152 173.9(4) . . ?
O13 C138 C00K 104.7(3) . . ?
O13 C138 C02E 109.7(3) . . ?
O13 C138 C137 111.6(3) . . ?
C00K C138 C02E 108.8(3) . . ?
C00K C138 C137 111.2(3) . . ?
C137 C138 C02E 110.7(3) . . ?
C122 C121 C120 118.7(3) . . ?
C122 C121 C123 118.3(4) . . ?
C123 C121 C120 122.9(3) . . ?
C115 C117 C120 124.0(4) . . ?
C136 C137 C138 124.0(4) . . ?
C102 C153 C152 120.5(4) . . ?
C106 C107 C113 175.2(4) . . ?
C68 C66 C64 120.4(3) . . ?
C148 C45 C44 111.6(3) . . ?
C130 C132 C133 117.8(3) . . ?
C131 C132 C130 118.7(4) . . ?
C131 C132 C133 123.5(3) . . ?
O12 C133 C136 108.9(3) . . ?
O12 C133 C02F 110.8(3) . . ?
O12 C133 C132 105.9(3) . . ?
C136 C133 C02F 111.7(3) . . ?
C136 C133 C132 109.7(3) . . ?
C02F C133 C132 109.6(3) . . ?
C125 C126 C127 122.1(4) . . ?
C125 C126 C124 117.7(4) . . ?
C124 C126 C127 120.2(4) . . ?
C112 C113 C108 119.4(3) . . ?
C112 C113 C107 118.8(4) . . ?
C108 C113 C107 121.7(4) . . ?
O10 C02U C110 104.5(3) . . ?
O10 C02U C114 110.4(3) . . ?
O10 C02U C115 110.8(3) . . ?
C114 C02U C110 106.9(3) . . ?
C115 C02U C110 112.6(3) . . ?
C115 C02U C114 111.3(3) . . ?
C124 C122 C121 121.5(4) . . ?
C125 C123 C121 120.1(4) . . ?
C132 C131 C129 120.3(4) . . ?
C123 C125 C126 121.8(4) . . ?
C122 C124 C126 120.5(4) . . ?
C028 C142 C02E 120.7(4) . . ?
C127 C129 C131 121.2(4) . . ?
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
O15 C75 1.447(4) . ?
O15 C76 1.432(5) . ?
O17 C019 1.449(4) . ?
O17 C62 1.431(4) . ?
O12 C133 1.447(4) . ?
O12 C140 1.423(5) . ?
O13 C138 1.450(4) . ?
O13 C139 1.420(6) . ?
O16 C01F 1.441(4) . ?
O16 C63 1.430(4) . ?
O10 C02U 1.449(4) . ?
O10 C118 1.432(5) . ?
O11 C120 1.441(4) . ?
O11 C119 1.422(5) . ?
O14 C81 1.439(4) . ?
O14 C82 1.423(5) . ?
C75 C00G 1.534(5) . ?
C75 C77 1.509(5) . ?
C75 C78 1.503(5) . ?
C95 C94 1.420(5) . ?
C95 C44 1.517(5) . ?
C95 C96 1.377(5) . ?
C00G C155 1.400(5) . ?
C00G C73 1.392(5) . ?
C94 C93 1.440(5) . ?
C94 C99 1.399(5) . ?
C152 C103 1.398(5) . ?
C152 C150 1.437(5) . ?
C152 C153 1.391(5) . ?
C90 C86 1.400(5) . ?
C90 C92 1.441(5) . ?
C90 C87 1.399(5) . ?
C00K C02F 1.317(6) . ?
C00K C138 1.499(5) . ?
C71 C70 1.409(5) . ?
C71 C73 1.382(5) . ?
C00M C146 1.402(5) . ?
C00M C00Q 1.396(5) . ?
C00M C00W 1.518(5) . ?
C146 C147 1.403(5) . ?
C146 C01R 1.435(5) . ?
C77 C80 1.324(5) . ?
C69 C68 1.394(5) . ?
C69 C70 1.482(5) . ?
C69 C67 1.404(5) . ?
C00Q C149 1.406(5) . ?
C86 C85 1.375(5) . ?
C147 C148 1.394(5) . ?
C60 C019 1.507(5) . ?
C60 C61 1.325(5) . ?
C93 C92 1.190(5) . ?
C155 C72 1.392(5) . ?
C00W C01S 1.584(5) . ?
C68 C66 1.392(5) . ?
C98 C99 1.379(5) . ?
C98 C97 1.416(5) . ?
C98 C01S 1.516(5) . ?
C101 C154 1.388(5) . ?
C101 C103 1.389(5) . ?
C57 C58 1.324(5) . ?
C57 C019 1.502(5) . ?
C110 C109 1.393(6) . ?
C110 C111 1.388(6) . ?
C110 C02U 1.536(5) . ?
C72 C70 1.392(5) . ?
C143 C144 1.430(5) . ?
C143 C01V 1.399(5) . ?
C143 C028 1.400(5) . ?
C149 C148 1.416(5) . ?
C149 C151 1.438(5) . ?
C154 C019 1.531(5) . ?
C154 C102 1.388(5) . ?
C58 C01F 1.502(5) . ?
C44 C45 1.585(6) . ?
C106 C97 1.444(5) . ?
C106 C107 1.185(5) . ?
C78 C79 1.324(6) . ?
C96 C97 1.395(5) . ?
C01F C61 1.509(6) . ?
C01F C64 1.536(5) . ?
C148 C45 1.511(5) . ?
C85 C83 1.398(5) . ?
C144 C01R 1.205(5) . ?
C114 C116 1.324(6) . ?
C114 C02U 1.508(5) . ?
C109 C108 1.390(5) . ?
C80 C81 1.506(5) . ?
C84 C87 1.381(5) . ?
C84 C83 1.391(5) . ?
C111 C112 1.389(5) . ?
C136 C137 1.325(6) . ?
C136 C133 1.495(6) . ?
C01V C141 1.393(5) . ?
C81 C83 1.533(5) . ?
C81 C79 1.512(6) . ?
C128 C127 1.400(6) . ?
C128 C130 1.380(6) . ?
C112 C113 1.396(6) . ?
C64 C65 1.391(5) . ?
C64 C66 1.397(5) . ?
C127 C126 1.495(5) . ?
C127 C129 1.394(5) . ?
C102 C153 1.388(5) . ?
C151 C150 1.196(5) . ?
C116 C120 1.508(6) . ?
C67 C65 1.382(5) . ?
C028 C142 1.378(5) . ?
C108 C113 1.397(6) . ?
C130 C132 1.394(5) . ?
C141 C02E 1.394(5) . ?
C120 C121 1.536(5) . ?
C120 C117 1.509(6) . ?
C02E C138 1.535(5) . ?
C02E C142 1.400(5) . ?
C02F C133 1.509(6) . ?
C115 C117 1.329(6) . ?
C115 C02U 1.503(6) . ?
C138 C137 1.513(6) . ?
C121 C122 1.391(5) . ?
C121 C123 1.393(6) . ?
C107 C113 1.446(5) . ?
C132 C133 1.532(5) . ?
C132 C131 1.386(6) . ?
C126 C125 1.391(6) . ?
C126 C124 1.400(6) . ?
C122 C124 1.385(6) . ?
C123 C125 1.390(6) . ?
C131 C129 1.398(6) . ?
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
O15 C75 C00G C155 147.3(3) . . . . ?
O15 C75 C00G C73 -33.6(5) . . . . ?
O15 C75 C77 C80 -131.5(4) . . . . ?
O15 C75 C78 C79 126.4(4) . . . . ?
O13 C138 C137 C136 124.0(4) . . . . ?
O16 C01F C61 C60 -134.9(4) . . . . ?
O16 C01F C64 C65 -33.4(5) . . . . ?
O16 C01F C64 C66 150.9(4) . . . . ?
O11 C120 C121 C122 -179.0(4) . . . . ?
O11 C120 C121 C123 3.1(5) . . . . ?
O11 C120 C117 C115 -127.5(4) . . . . ?
O14 C81 C83 C85 -36.5(5) . . . . ?
O14 C81 C83 C84 148.2(4) . . . . ?
O14 C81 C79 C78 -135.0(4) . . . . ?
C75 C00G C155 C72 -179.5(3) . . . . ?
C75 C00G C73 C71 179.0(3) . . . . ?
C75 C77 C80 C81 -0.3(6) . . . . ?
C75 C78 C79 C81 0.9(6) . . . . ?
C95 C94 C99 C98 -0.2(6) . . . . ?
C95 C44 C45 C148 21.8(4) . . . . ?
C95 C96 C97 C98 1.1(6) . . . . ?
C95 C96 C97 C106 -168.8(4) . . . . ?
C00G C75 C77 C80 112.5(4) . . . . ?
C00G C75 C78 C79 -111.0(4) . . . . ?
C00G C155 C72 C70 0.1(6) . . . . ?
C94 C95 C44 C45 66.9(4) . . . . ?
C94 C95 C96 C97 -14.8(6) . . . . ?
C90 C86 C85 C83 -1.0(6) . . . . ?
C00K C02F C133 O12 126.7(4) . . . . ?
C00K C02F C133 C136 5.1(5) . . . . ?
C00K C02F C133 C132 -116.8(4) . . . . ?
C00K C138 C137 C136 7.5(5) . . . . ?
C00M C146 C147 C148 -0.3(6) . . . . ?
C00M C146 C01R C144 -15(3) . . . . ?
C00M C00Q C149 C148 -0.1(6) . . . . ?
C00M C00Q C149 C151 -169.9(4) . . . . ?
C00M C00W C01S C98 22.8(4) . . . . ?
C146 C00M C00Q C149 -14.5(5) . . . . ?
C146 C00M C00W C01S 64.1(4) . . . . ?
C146 C147 C148 C149 -14.4(6) . . . . ?
C146 C147 C148 C45 151.4(4) . . . . ?
C77 C75 C00G C155 -100.5(4) . . . . ?
C77 C75 C00G C73 78.6(4) . . . . ?
C77 C75 C78 C79 11.7(5) . . . . ?
C77 C80 C81 O14 135.3(4) . . . . ?
C77 C80 C81 C83 -107.4(4) . . . . ?
C77 C80 C81 C79 12.7(5) . . . . ?
C69 C68 C66 C64 -0.4(6) . . . . ?
C69 C67 C65 C64 0.1(6) . . . . ?
C00Q C00M C146 C147 14.7(5) . . . . ?
C00Q C00M C146 C01R -176.3(3) . . . . ?
C00Q C00M C00W C01S -103.0(4) . . . . ?
C00Q C149 C148 C147 14.6(6) . . . . ?
C00Q C149 C148 C45 -151.0(4) . . . . ?
C86 C90 C87 C84 2.8(6) . . . . ?
C86 C85 C83 C84 4.1(6) . . . . ?
C86 C85 C83 C81 -171.3(4) . . . . ?
C147 C146 C01R C144 154(2) . . . . ?
C147 C148 C45 C44 -97.6(4) . . . . ?
C93 C94 C99 C98 -167.2(4) . . . . ?
C155 C00G C73 C71 -1.9(6) . . . . ?
C155 C72 C70 C71 -1.1(6) . . . . ?
C155 C72 C70 C69 177.2(4) . . . . ?
C00W C00M C146 C147 -152.7(4) . . . . ?
C00W C00M C146 C01R 16.3(5) . . . . ?
C00W C00M C00Q C149 153.1(4) . . . . ?
C68 C69 C70 C71 -157.6(4) . . . . ?
C68 C69 C70 C72 24.2(6) . . . . ?
C68 C69 C67 C65 -0.2(6) . . . . ?
C101 C154 C019 O17 -48.5(5) . . . . ?
C101 C154 C019 C60 -168.4(3) . . . . ?
C101 C154 C019 C57 69.0(4) . . . . ?
C101 C154 C102 C153 -2.6(6) . . . . ?
C57 C58 C01F O16 133.4(4) . . . . ?
C57 C58 C01F C61 10.3(5) . . . . ?
C57 C58 C01F C64 -110.0(4) . . . . ?
C110 C109 C108 C113 0.7(6) . . . . ?
C110 C111 C112 C113 1.7(6) . . . . ?
C143 C01V C141 C02E 2.1(6) . . . . ?
C143 C028 C142 C02E 2.4(6) . . . . ?
C149 C148 C45 C44 67.7(4) . . . . ?
C154 C101 C103 C152 0.7(6) . . . . ?
C154 C102 C153 C152 0.0(6) . . . . ?
C58 C57 C019 O17 -135.3(4) . . . . ?
C58 C57 C019 C60 -12.7(5) . . . . ?
C58 C57 C019 C154 110.3(4) . . . . ?
C58 C01F C61 C60 -12.2(5) . . . . ?
C58 C01F C64 C65 -152.8(4) . . . . ?
C58 C01F C64 C66 31.5(5) . . . . ?
C44 C95 C94 C93 15.4(5) . . . . ?
C44 C95 C94 C99 -152.0(4) . . . . ?
C44 C95 C96 C97 151.7(4) . . . . ?
C019 C60 C61 C01F 1.7(6) . . . . ?
C019 C57 C58 C01F 2.2(6) . . . . ?
C019 C154 C102 C153 171.8(4) . . . . ?
C70 C71 C73 C00G 0.9(6) . . . . ?
C70 C69 C68 C66 -175.6(4) . . . . ?
C70 C69 C67 C65 175.8(4) . . . . ?
C78 C75 C00G C155 23.5(5) . . . . ?
C78 C75 C00G C73 -157.4(3) . . . . ?
C78 C75 C77 C80 -12.0(5) . . . . ?
C96 C95 C94 C93 -178.2(3) . . . . ?
C96 C95 C94 C99 14.3(5) . . . . ?
C96 C95 C44 C45 -99.1(4) . . . . ?
C73 C00G C155 C72 1.4(6) . . . . ?
C73 C71 C70 C69 -177.7(4) . . . . ?
C73 C71 C70 C72 0.6(6) . . . . ?
C99 C98 C97 C106 -176.6(4) . . . . ?
C99 C98 C97 C96 13.1(5) . . . . ?
C99 C98 C01S C00W -100.5(4) . . . . ?
C01F C64 C65 C67 -176.0(4) . . . . ?
C01F C64 C66 C68 176.1(4) . . . . ?
C97 C98 C99 C94 -13.4(6) . . . . ?
C97 C98 C01S C00W 64.3(4) . . . . ?
C144 C143 C01V C141 177.2(4) . . . . ?
C144 C143 C028 C142 -179.5(4) . . . . ?
C61 C60 C019 O17 133.4(4) . . . . ?
C61 C60 C019 C57 10.7(5) . . . . ?
C61 C60 C019 C154 -109.3(4) . . . . ?
C61 C01F C64 C65 84.8(4) . . . . ?
C61 C01F C64 C66 -91.0(4) . . . . ?
C103 C152 C153 C102 3.0(6) . . . . ?
C103 C101 C154 C019 -172.2(4) . . . . ?
C103 C101 C154 C102 2.3(6) . . . . ?
C114 C116 C120 O11 127.0(4) . . . . ?
C114 C116 C120 C121 -116.8(4) . . . . ?
C114 C116 C120 C117 4.1(5) . . . . ?
C109 C110 C111 C112 -3.1(6) . . . . ?
C109 C110 C02U O10 -47.7(4) . . . . ?
C109 C110 C02U C114 69.4(4) . . . . ?
C109 C110 C02U C115 -168.0(3) . . . . ?
C109 C108 C113 C112 -2.0(6) . . . . ?
C109 C108 C113 C107 175.3(4) . . . . ?
C80 C81 C83 C85 -155.9(4) . . . . ?
C80 C81 C83 C84 28.7(5) . . . . ?
C80 C81 C79 C78 -13.0(5) . . . . ?
C92 C90 C86 C85 174.1(4) . . . . ?
C92 C90 C87 C84 -173.9(4) . . . . ?
C01R C146 C147 C148 -168.8(4) . . . . ?
C01S C98 C99 C94 151.8(4) . . . . ?
C01S C98 C97 C106 18.0(5) . . . . ?
C01S C98 C97 C96 -152.3(4) . . . . ?
C111 C110 C109 C108 1.9(6) . . . . ?
C111 C110 C02U O10 137.5(4) . . . . ?
C111 C110 C02U C114 -105.4(4) . . . . ?
C111 C110 C02U C115 17.2(5) . . . . ?
C111 C112 C113 C108 0.9(6) . . . . ?
C111 C112 C113 C107 -176.6(4) . . . . ?
C01V C143 C028 C142 -0.4(6) . . . . ?
C01V C141 C02E C138 -176.6(3) . . . . ?
C01V C141 C02E C142 -0.1(6) . . . . ?
C128 C127 C126 C125 153.2(4) . . . . ?
C128 C127 C126 C124 -24.1(6) . . . . ?
C128 C127 C129 C131 -0.8(6) . . . . ?
C128 C130 C132 C133 177.8(4) . . . . ?
C128 C130 C132 C131 -2.1(6) . . . . ?
C64 C01F C61 C60 110.6(4) . . . . ?
C127 C128 C130 C132 1.4(7) . . . . ?
C127 C126 C125 C123 -175.8(4) . . . . ?
C127 C126 C124 C122 175.3(4) . . . . ?
C102 C154 C019 O17 137.2(4) . . . . ?
C102 C154 C019 C60 17.2(5) . . . . ?
C102 C154 C019 C57 -105.3(4) . . . . ?
C87 C90 C86 C85 -2.4(6) . . . . ?
C87 C84 C83 C85 -3.7(6) . . . . ?
C87 C84 C83 C81 171.7(4) . . . . ?
C151 C149 C148 C147 -175.3(4) . . . . ?
C151 C149 C148 C45 19.1(6) . . . . ?
C116 C114 C02U O10 -132.5(4) . . . . ?
C116 C114 C02U C110 114.5(4) . . . . ?
C116 C114 C02U C115 -8.9(5) . . . . ?
C116 C120 C121 C122 62.6(5) . . . . ?
C116 C120 C121 C123 -115.3(4) . . . . ?
C116 C120 C117 C115 -4.8(5) . . . . ?
C83 C84 C87 C90 0.3(6) . . . . ?
C83 C81 C79 C78 109.6(4) . . . . ?
C79 C81 C83 C85 81.9(4) . . . . ?
C79 C81 C83 C84 -93.5(4) . . . . ?
C67 C69 C68 C66 0.4(6) . . . . ?
C67 C69 C70 C71 26.5(5) . . . . ?
C67 C69 C70 C72 -151.7(4) . . . . ?
C028 C143 C01V C141 -1.8(6) . . . . ?
C130 C128 C127 C126 179.2(4) . . . . ?
C130 C128 C127 C129 0.1(6) . . . . ?
C130 C132 C133 O12 175.6(4) . . . . ?
C130 C132 C133 C136 -67.0(5) . . . . ?
C130 C132 C133 C02F 56.0(5) . . . . ?
C130 C132 C131 C129 1.4(6) . . . . ?
C65 C64 C66 C68 0.3(6) . . . . ?
C141 C02E C138 O13 -36.2(5) . . . . ?
C141 C02E C138 C00K 77.7(4) . . . . ?
C141 C02E C138 C137 -159.8(3) . . . . ?
C141 C02E C142 C028 -2.2(6) . . . . ?
C120 C121 C122 C124 -177.1(4) . . . . ?
C120 C121 C123 C125 176.5(4) . . . . ?
C02E C138 C137 C136 -113.5(4) . . . . ?
C02F C00K C138 O13 -128.2(4) . . . . ?
C02F C00K C138 C02E 114.7(4) . . . . ?
C02F C00K C138 C137 -7.5(5) . . . . ?
C150 C152 C103 C101 174.2(4) . . . . ?
C150 C152 C153 C102 -174.6(4) . . . . ?
C138 C00K C02F C133 1.4(6) . . . . ?
C138 C02E C142 C028 174.4(4) . . . . ?
C121 C120 C117 C115 115.3(4) . . . . ?
C121 C122 C124 C126 0.9(7) . . . . ?
C121 C123 C125 C126 0.2(7) . . . . ?
C117 C120 C121 C122 -59.5(5) . . . . ?
C117 C120 C121 C123 122.6(4) . . . . ?
C117 C115 C02U O10 131.5(4) . . . . ?
C117 C115 C02U C110 -111.9(4) . . . . ?
C117 C115 C02U C114 8.2(5) . . . . ?
C137 C136 C133 O12 -127.7(4) . . . . ?
C137 C136 C133 C02F -5.0(5) . . . . ?
C137 C136 C133 C132 116.8(4) . . . . ?
C153 C152 C103 C101 -3.3(6) . . . . ?
C66 C64 C65 C67 -0.1(6) . . . . ?
C132 C131 C129 C127 0.0(6) . . . . ?
C133 C136 C137 C138 -1.4(6) . . . . ?
C133 C132 C131 C129 -178.5(4) . . . . ?
C126 C127 C129 C131 -179.9(4) . . . . ?
C02U C110 C109 C108 -173.0(3) . . . . ?
C02U C110 C111 C112 171.8(4) . . . . ?
C02U C114 C116 C120 3.0(6) . . . . ?
C02U C115 C117 C120 -1.6(6) . . . . ?
C62 O17 C019 C60 -61.4(4) . . . . ?
C62 O17 C019 C57 62.0(4) . . . . ?
C62 O17 C019 C154 177.3(3) . . . . ?
C122 C121 C123 C125 -1.4(6) . . . . ?
C123 C121 C122 C124 0.8(7) . . . . ?
C131 C132 C133 O12 -4.6(5) . . . . ?
C131 C132 C133 C136 112.8(4) . . . . ?
C131 C132 C133 C02F -124.1(4) . . . . ?
C63 O16 C01F C58 -63.4(4) . . . . ?
C63 O16 C01F C61 60.0(4) . . . . ?
C63 O16 C01F C64 176.0(4) . . . . ?
C125 C126 C124 C122 -2.1(7) . . . . ?
C76 O15 C75 C00G -63.3(4) . . . . ?
C76 O15 C75 C77 -179.2(3) . . . . ?
C76 O15 C75 C78 61.2(4) . . . . ?
C124 C126 C125 C123 1.5(6) . . . . ?
C142 C02E C138 O13 147.4(4) . . . . ?
C142 C02E C138 C00K -98.7(4) . . . . ?
C142 C02E C138 C137 23.8(5) . . . . ?
C140 O12 C133 C136 61.9(4) . . . . ?
C140 O12 C133 C02F -61.4(4) . . . . ?
C140 O12 C133 C132 179.8(3) . . . . ?
C129 C127 C126 C125 -27.7(6) . . . . ?
C129 C127 C126 C124 155.0(4) . . . . ?
C119 O11 C120 C116 -56.9(4) . . . . ?
C119 O11 C120 C121 -174.2(3) . . . . ?
C119 O11 C120 C117 66.7(4) . . . . ?
C118 O10 C02U C110 179.4(4) . . . . ?
C118 O10 C02U C114 64.8(4) . . . . ?
C118 O10 C02U C115 -59.0(5) . . . . ?
C82 O14 C81 C80 -64.7(5) . . . . ?
C82 O14 C81 C83 174.5(4) . . . . ?
C82 O14 C81 C79 58.1(5) . . . . ?
C139 O13 C138 C00K -178.1(3) . . . . ?
C139 O13 C138 C02E -61.6(4) . . . . ?
C139 O13 C138 C137 61.5(4) . . . . ?
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 0.000 0.000 0.500 137.9 39.7 ?
2 0.253 0.714 -0.106 269.9 80.1 ?
3 0.417 0.609 0.311 46.5 0.0 ?
4 0.583 0.391 0.689 46.5 0.0 ?
5 0.747 0.286 0.106 269.9 80.2 ?
