#------------------------------------------------------------------------------
#$Date: 2024-10-18 18:16:49 +0300 (Fri, 18 Oct 2024) $
#$Revision: 295543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/72/7247211.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_7247211
loop_
_publ_author_name
'Dogaru, Andreea'
'Apostol, Adrian A.'
'Maxim, Catalin'
'Raduca, Mihai'
'Novikov, Alexander S.'
'Nicolescu, Alina'
'Deleanu, Calin'
'Nica, Simona'
'Andruh, Marius'
_publ_section_title
;
 Halogen bonded supramolecular assemblies constructed from azulene
 derivatives and perfluorinated di-/triiodobenzenes
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              5243
_journal_page_last               5261
_journal_paper_doi               10.1039/D3CE00752A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C6 F3 I3, C12 H8 O2'
_chemical_formula_sum            'C18 H8 F3 I3 O2'
_chemical_formula_weight         693.94
_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             2023-08-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-11 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.227(3)
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   18.2877(5)
_cell_length_b                   30.6219(7)
_cell_length_c                   28.2054(10)
_cell_measurement_reflns_used    79423
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.1
_cell_volume                     15632.6(8)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            82472
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.835
_exptl_absorpt_coefficient_mu    4.835
_exptl_absorpt_correction_T_max  0.6234
_exptl_absorpt_correction_T_min  0.5314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.359
_exptl_crystal_description       prism
_exptl_crystal_F_000             10176
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.890
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1873
_refine_ls_number_reflns         26802
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+281.2046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14795
_reflns_number_total             26802
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00752a2.cif
_cod_data_source_block           crystal5
_cod_depositor_comments
;
Adding full bibliography for 7247205--7247211.cif.

2024-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C144 H64 F24 I24 O16'
_cod_original_formula_weight         5551.55
_cod_original_formula_moiety         '8(C6 F3 I3), 8(C12 H8 O2)'
_cod_original_formula_units_Z            4
_cod_database_code               7247211
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C129-C130
 1.35 with sigma of 0.003
3. Uiso/Uaniso restraints and constraints
C129 \\sim C97: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C129(H129), C105(H105), C61(H61), C57(H57), C30(H30), C77(H77), C14(H14),
 C72(H72), C58(H58), C9(H9), C120(H120), C126(H126), C103(H103), C33(H33),
 C18(H18), C100(H100), C34(H34), C25(H25), C48(H48), C136(H136), C35(H35),
 C98(H98), C79(H79), C97(H97), C68(H68), C127(H127), C62(H62), C119(H119),
 C67(H67), C52(H52), C112(H112), C7(H7), C17(H17), C125(H125), C27(H27),
 C51(H51), C71(H71), C124(H124), C99(H99), C65(H65), C102(H102), C26(H26),
 C36(H36), C104(H104), C15(H15), C11(H11), C139(H139), C95(H95), C16(H16),
 C116(H116), C122(H122), C66(H66), C134(H134), C69(H69), C94(H94), C76(H76),
 C114(H114), C113(H113), C45(H45), C70(H70), C54(H54), C55(H55), C53(H53),
 C115(H115)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
I3 I 0.16533(5) 1.05634(3) 0.32274(4) 0.0440(2) Uani 1 1 d . . . . .
I6 I -0.26453(5) 0.55686(3) 0.30334(4) 0.0449(2) Uani 1 1 d . . . . .
I17 I 0.66800(5) 0.20277(3) 0.33161(4) 0.0446(2) Uani 1 1 d . . . . .
I10 I 0.23387(5) 0.70229(3) 0.29817(4) 0.0464(2) Uani 1 1 d . . . . .
I20 I 1.06373(6) 0.05473(3) 0.44695(4) 0.0492(3) Uani 1 1 d . . . . .
I13 I 0.57160(6) 0.20322(3) 0.45882(4) 0.0515(3) Uani 1 1 d . . . . .
I4 I -0.29202(6) 0.75400(3) 0.29873(4) 0.0541(3) Uani 1 1 d . . . . .
I16 I 0.68706(6) 0.00595(3) 0.31557(4) 0.0544(3) Uani 1 1 d . . . . .
I1 I 0.19151(6) 1.25365(3) 0.32687(4) 0.0545(3) Uani 1 1 d . . . . .
I11 I 0.21260(6) 0.50538(3) 0.31221(4) 0.0548(3) Uani 1 1 d . . . . .
I8 I 0.13514(6) 0.70277(3) 0.42795(4) 0.0554(3) Uani 1 1 d . . . . .
I24 I 0.63920(6) -0.44278(3) 0.43031(4) 0.0563(3) Uani 1 1 d . . . . .
I2 I 0.46347(5) 1.14204(4) 0.32975(4) 0.0571(3) Uani 1 1 d . . . . .
I18 I 0.96170(5) 0.11632(4) 0.32349(4) 0.0586(3) Uani 1 1 d . . . . .
I5 I -0.56231(5) 0.64206(4) 0.30139(4) 0.0590(3) Uani 1 1 d . . . . .
I12 I -0.06026(5) 0.61659(4) 0.30773(4) 0.0582(3) Uani 1 1 d . . . . .
I21 I 1.36230(6) 0.14052(4) 0.46096(4) 0.0630(3) Uani 1 1 d . . . . .
I14 I 0.58397(6) 0.00576(3) 0.44512(5) 0.0624(3) Uani 1 1 d . . . . .
I19 I 1.08999(6) 0.25245(3) 0.45223(5) 0.0621(3) Uani 1 1 d . . . . .
I15 I 0.86360(6) 0.11133(4) 0.45927(5) 0.0660(3) Uani 1 1 d . . . . .
I22 I 0.60835(7) -0.24559(3) 0.42622(5) 0.0657(3) Uani 1 1 d . . . . .
I9 I 0.11699(7) 0.50563(3) 0.44065(5) 0.0674(3) Uani 1 1 d . . . . .
I7 I -0.15632(6) 0.61520(4) 0.44055(5) 0.0758(4) Uani 1 1 d . . . . .
I23 I 0.34298(6) -0.35881(4) 0.43843(5) 0.0782(4) Uani 1 1 d . . . . .
F2 F 0.3378(4) 1.0715(2) 0.3273(3) 0.054(2) Uani 1 1 d . . . . .
F5 F -0.4360(4) 0.5713(2) 0.3030(3) 0.055(2) Uani 1 1 d . . . . .
F4 F -0.4573(5) 0.7237(3) 0.2996(4) 0.063(3) Uani 1 1 d . . . . .
F16 F 0.8385(5) 0.1873(2) 0.3311(4) 0.060(2) Uani 1 1 d . . . . .
F1 F 0.1256(4) 1.1580(2) 0.3241(3) 0.055(2) Uani 1 1 d . . . . .
F11 F 0.0633(4) 0.6873(2) 0.3019(4) 0.059(2) Uani 1 1 d . . . . .
F3 F 0.3583(5) 1.2234(3) 0.3297(4) 0.064(3) Uani 1 1 d . . . . .
F6 F -0.2253(4) 0.6583(2) 0.3024(3) 0.055(2) Uani 1 1 d . . . . .
F18 F 0.8535(5) 0.0355(2) 0.3175(4) 0.063(3) Uani 1 1 d . . . . .
F10 F 0.2757(4) 0.6012(3) 0.3055(4) 0.062(3) Uani 1 1 d . . . . .
F15 F 0.7430(5) 0.1847(3) 0.4638(3) 0.059(2) Uani 1 1 d . . . . .
F17 F 0.6257(4) 0.1019(3) 0.3260(3) 0.057(2) Uani 1 1 d . . . . .
F20 F 1.2558(5) 0.2222(2) 0.4589(4) 0.065(3) Uani 1 1 d . . . . .
F7 F -0.0339(5) 0.6866(3) 0.4363(4) 0.069(3) Uani 1 1 d . . . . .
F13 F 0.5250(4) 0.1030(3) 0.4539(3) 0.056(2) Uani 1 1 d . . . . .
F12 F 0.0470(5) 0.5356(2) 0.3132(4) 0.064(3) Uani 1 1 d . . . . .
F19 F 1.0227(5) 0.1564(3) 0.4496(4) 0.061(2) Uani 1 1 d . . . . .
F9 F 0.1791(5) 0.6022(3) 0.4353(4) 0.068(3) Uani 1 1 d . . . . .
F21 F 1.2363(5) 0.0701(3) 0.4580(4) 0.062(3) Uani 1 1 d . . . . .
F14 F 0.7528(5) 0.0327(3) 0.4517(4) 0.069(3) Uani 1 1 d . . . . .
F23 F 0.4703(5) -0.4289(3) 0.4363(4) 0.070(3) Uani 1 1 d . . . . .
F22 F 0.4450(5) -0.2770(3) 0.4329(4) 0.070(3) Uani 1 1 d . . . . .
F8 F -0.0472(5) 0.5347(3) 0.4441(4) 0.078(3) Uani 1 1 d . . . . .
F24 F 0.6767(5) -0.3409(3) 0.4277(4) 0.066(3) Uani 1 1 d . . . . .
O8 O 0.2767(6) 0.4178(3) 0.3090(5) 0.068(3) Uani 1 1 d . . . . .
O3 O -0.1894(6) 0.4740(3) 0.3041(5) 0.071(4) Uani 1 1 d . . . . .
O4 O 0.1288(6) 0.3414(3) 0.3274(5) 0.066(3) Uani 1 1 d . . . . .
O7 O 0.5931(7) 0.2853(3) 0.3320(5) 0.074(4) Uani 1 1 d . . . . .
O1 O 0.0897(6) 0.9734(3) 0.3163(5) 0.069(3) Uani 1 1 d . . . . .
O16 O 0.9873(8) -0.0272(4) 0.4272(5) 0.082(4) Uani 1 1 d . . . . .
O14 O 0.6236(6) -0.0815(3) 0.3095(5) 0.068(3) Uani 1 1 d . . . . .
C86 C 0.8484(7) 0.1115(4) 0.3236(5) 0.038(3) Uani 1 1 d . . . . .
C88 C 0.7382(7) 0.0671(4) 0.3192(5) 0.034(3) Uani 1 1 d . . . . .
O13 O 0.3078(7) -0.2147(3) 0.2900(5) 0.071(4) Uani 1 1 d . . . . .
O10 O 1.0329(6) 0.3415(4) 0.4423(4) 0.067(3) Uani 1 1 d . . . . .
O2 O -0.2295(6) 0.8412(3) 0.2899(5) 0.070(3) Uani 1 1 d . . . . .
C82 C 1.2496(8) 0.1456(4) 0.4580(5) 0.044(4) Uani 1 1 d . . . . .
O12 O 0.2036(7) -0.2132(3) 0.4117(5) 0.077(4) Uani 1 1 d . . . . .
O15 O 0.6709(6) -0.1580(4) 0.4104(5) 0.070(3) Uani 1 1 d . . . . .
O6 O 0.4978(7) 0.2846(4) 0.4503(5) 0.079(4) Uani 1 1 d . . . . .
C6 C 0.3052(8) 1.1106(4) 0.3263(5) 0.040(3) Uani 1 1 d . . . . .
C56 C -0.3279(7) 0.6138(4) 0.3037(5) 0.038(3) Uani 1 1 d . . . . .
O11 O 0.5215(6) -0.0818(4) 0.4276(5) 0.072(4) Uani 1 1 d . . . . .
O5 O 0.1800(7) 0.4180(4) 0.4276(5) 0.085(4) Uani 1 1 d . . . . .
C41 C 0.1626(7) 0.5672(4) 0.3111(5) 0.038(3) Uani 1 1 d . . . . .
C89 C -0.4486(7) 0.6470(4) 0.3024(5) 0.038(3) Uani 1 1 d . . . . .
C101 C 0.7489(7) 0.1086(5) 0.4576(5) 0.044(4) Uani 1 1 d . . . . .
C128 C -0.4031(7) 0.6111(4) 0.3034(5) 0.038(3) Uani 1 1 d . . . . .
C5 C 0.2290(7) 1.1132(4) 0.3247(5) 0.037(3) Uani 1 1 d . . . . .
O9 O 0.7140(7) 0.4721(4) 0.4258(5) 0.087(4) Uani 1 1 d . . . . .
C42 C 0.0531(7) 0.6119(4) 0.3093(5) 0.039(3) Uani 1 1 d . . . . .
C93 C 0.7296(8) 0.1461(4) 0.3276(5) 0.040(3) Uani 1 1 d . . . . .
C1 C 0.3486(8) 1.1470(4) 0.3276(5) 0.044(4) Uani 1 1 d . . . . .
C38 C -0.2978(8) 0.6546(4) 0.3025(5) 0.041(3) Uani 1 1 d . . . . .
C43 C 0.0891(7) 0.5718(4) 0.3116(5) 0.039(3) Uani 1 1 d . . . . .
C107 C 0.4557(8) -0.3531(4) 0.4360(5) 0.045(4) Uani 1 1 d . . . . .
C135 C 0.5195(8) -0.1287(4) 0.3025(6) 0.043(4) Uani 1 1 d . . . . .
C84 C 1.1288(8) 0.1113(5) 0.4530(5) 0.047(4) Uani 1 1 d . . . . .
C19 C -0.0427(8) 0.6111(5) 0.4412(6) 0.049(4) Uani 1 1 d . . . . .
C3 C 0.2406(9) 1.1928(4) 0.3262(5) 0.042(4) Uani 1 1 d . . . . .
C37 C -0.3408(9) 0.6930(4) 0.3008(5) 0.049(4) Uani 1 1 d . . . . .
C2 C 0.3154(7) 1.1877(4) 0.3276(5) 0.038(3) Uani 1 1 d . . . . .
C129 C 0.2208(7) -0.1118(5) 0.4144(4) 0.042(3) Uani 1 1 d D U . . .
H129 H 0.185363 -0.133825 0.410187 0.051 Uiso 1 1 calc R U . . .
C64 C 0.4432(8) 0.3988(4) 0.3169(5) 0.038(3) Uani 1 1 d . . . . .
C91 C 0.8058(7) 0.1477(4) 0.3274(5) 0.039(3) Uani 1 1 d . . . . .
C83 C 1.2038(7) 0.1097(4) 0.4558(5) 0.042(4) Uani 1 1 d . . . . .
C87 C 0.8127(7) 0.0718(4) 0.3197(5) 0.038(3) Uani 1 1 d . . . . .
C4 C 0.1991(8) 1.1546(4) 0.3252(5) 0.037(3) Uani 1 1 d . . . . .
C92 C 0.6975(7) 0.1054(4) 0.3250(5) 0.040(3) Uani 1 1 d . . . . .
C105 C 0.4939(8) -0.1717(5) 0.2976(5) 0.049(4) Uani 1 1 d . . . . .
H105 H 0.523559 -0.196293 0.296542 0.058 Uiso 1 1 calc R U . . .
C13 C 0.0026(8) 0.8877(4) 0.3062(5) 0.041(3) Uani 1 1 d . . . . .
C50 C 0.3466(8) 0.3983(4) 0.4365(5) 0.044(4) Uani 1 1 d . . . . .
C78 C 0.8242(8) 0.4293(5) 0.4297(6) 0.051(4) Uani 1 1 d . . . . .
C137 C 0.4163(8) -0.1720(4) 0.2944(5) 0.040(3) Uani 1 1 d . . . . .
C1Q C 0.6317(8) 0.1450(4) 0.4581(5) 0.040(3) Uani 1 1 d . . . . .
C1R C 0.7118(8) 0.0694(4) 0.4533(5) 0.044(4) Uani 1 1 d . . . . .
C73 C 0.7993(8) 0.3855(5) 0.4321(5) 0.045(4) Uani 1 1 d . . . . .
C85 C 1.0964(7) 0.1527(4) 0.4525(5) 0.040(3) Uani 1 1 d . . . . .
C39 C 0.1715(8) 0.6464(4) 0.3047(5) 0.043(4) Uani 1 1 d . . . . .
C21 C 0.0741(8) 0.6459(5) 0.4366(6) 0.050(4) Uani 1 1 d . . . . .
C61 C 0.4071(9) 0.3278(4) 0.3214(6) 0.052(4) Uani 1 1 d . . . . .
H61 H 0.377447 0.303147 0.321729 0.063 Uiso 1 1 calc R U . . .
C57 C 0.6082(8) 0.4269(5) 0.3258(6) 0.053(4) Uani 1 1 d . . . . .
H57 H 0.659419 0.429252 0.331019 0.064 Uiso 1 1 calc R U . . .
C22 C 0.1071(8) 0.6051(4) 0.4375(5) 0.045(4) Uani 1 1 d . . . . .
C59 C 0.5087(7) 0.3716(4) 0.3222(5) 0.036(3) Uani 1 1 d . . . . .
C30 C -0.1220(10) 0.4711(5) 0.3066(6) 0.060(5) Uani 1 1 d . . . . .
H30 H -0.096136 0.497137 0.305394 0.072 Uiso 1 1 calc R U . . .
C77 C 0.8998(9) 0.4311(5) 0.4320(6) 0.054(4) Uani 1 1 d . . . . .
H77 H 0.928099 0.456270 0.431944 0.065 Uiso 1 1 calc R U . . .
C60 C 0.4835(8) 0.3276(4) 0.3255(5) 0.041(3) Uani 1 1 d . . . . .
C130 C 0.2902(6) -0.1274(4) 0.4166(5) 0.039(3) Uani 1 1 d D . . . .
C14 C 0.0753(9) 0.8748(5) 0.3107(6) 0.053(4) Uani 1 1 d . . . . .
H14 H 0.109768 0.897274 0.314637 0.064 Uiso 1 1 calc R U . . .
C12 C -0.0638(7) 0.8605(4) 0.2997(5) 0.041(3) Uani 1 1 d . . . . .
C138 C 0.3916(8) -0.1279(4) 0.2966(5) 0.040(3) Uani 1 1 d . . . . .
C40 C 0.2036(7) 0.6049(4) 0.3069(5) 0.040(3) Uani 1 1 d . . . . .
C72 C 0.7320(9) 0.3706(5) 0.4311(5) 0.050(4) Uani 1 1 d . . . . .
H72 H 0.697834 0.393138 0.431002 0.060 Uiso 1 1 calc R U . . .
C132 C 0.4174(7) -0.1282(4) 0.4195(5) 0.042(3) Uani 1 1 d . . . . .
C10 C -0.1254(8) 0.8884(4) 0.2975(5) 0.039(3) Uani 1 1 d . . . . .
C2B C 0.7079(8) 0.1459(4) 0.4597(5) 0.044(4) Uani 1 1 d . . . . .
C58 C 0.5819(7) 0.3847(5) 0.3256(6) 0.047(4) Uani 1 1 d . . . . .
H58 H 0.617140 0.362602 0.328085 0.056 Uiso 1 1 calc R U . . .
C9 C -0.0997(8) 0.9313(4) 0.3034(5) 0.044(4) Uani 1 1 d . . . . .
H9 H -0.129240 0.955891 0.304532 0.053 Uiso 1 1 calc R U . . .
C123 C 0.4575(7) -0.1008(4) 0.3024(5) 0.036(3) Uani 1 1 d . . . . .
C2F C 0.6369(8) 0.0663(4) 0.4516(5) 0.043(3) Uani 1 1 d . . . . .
C120 C 0.8015(9) -0.0693(4) 0.4205(6) 0.052(4) Uani 1 1 d . . . . .
H120 H 0.772628 -0.044325 0.420961 0.062 Uiso 1 1 calc R U . . .
C126 C 0.2907(9) -0.0729(5) 0.2956(6) 0.055(4) Uani 1 1 d . . . . .
H126 H 0.239541 -0.070319 0.292216 0.066 Uiso 1 1 calc R U . . .
C133 C 0.3561(8) -0.1001(4) 0.4206(5) 0.039(3) Uani 1 1 d . . . . .
C44 C 0.0956(7) 0.6478(4) 0.3056(5) 0.040(3) Uani 1 1 d . . . . .
C31 C -0.1025(7) 0.3878(4) 0.3117(5) 0.039(3) Uani 1 1 d . . . . .
C103 C 0.3907(8) -0.1703(4) 0.4151(5) 0.045(4) Uani 1 1 d . . . . .
H103 H 0.419779 -0.195014 0.413423 0.054 Uiso 1 1 calc R U . . .
C33 C -0.1750(8) 0.3738(5) 0.3079(6) 0.047(4) Uani 1 1 d . . . . .
H33 H -0.210011 0.396097 0.304809 0.056 Uiso 1 1 calc R U . . .
C18 C -0.0677(9) 0.8151(5) 0.2950(6) 0.055(4) Uani 1 1 d . . . . .
H18 H -0.114667 0.802853 0.289472 0.066 Uiso 1 1 calc R U . . .
C29 C -0.0786(9) 0.4316(4) 0.3111(6) 0.048(4) Uani 1 1 d . . . . .
C32 C -0.0382(8) 0.3598(4) 0.3168(5) 0.042(3) Uani 1 1 d . . . . .
C100 C 0.3613(9) -0.0543(4) 0.4251(5) 0.052(4) Uani 1 1 d . . . . .
H100 H 0.408615 -0.042492 0.429084 0.062 Uiso 1 1 calc R U . . .
C80 C 1.1388(8) 0.1915(4) 0.4546(5) 0.042(3) Uani 1 1 d . . . . .
C34 C -0.2041(10) 0.3318(5) 0.3081(6) 0.057(4) Uani 1 1 d . . . . .
H34 H -0.255277 0.329821 0.304790 0.068 Uiso 1 1 calc R U . . .
C109 C 0.5751(8) -0.3861(4) 0.4328(5) 0.044(4) Uani 1 1 d . . . . .
C25 C -0.0331(8) 0.3153(4) 0.3208(6) 0.048(4) Uani 1 1 d . . . . .
H25 H 0.014607 0.304000 0.326193 0.057 Uiso 1 1 calc R U . . .
C47 C 0.3863(9) 0.3270(4) 0.4432(5) 0.048(4) Uani 1 1 d . . . . .
C48 C 0.3098(8) 0.3266(5) 0.4402(6) 0.050(4) Uani 1 1 d . . . . .
H48 H 0.280689 0.301836 0.441619 0.060 Uiso 1 1 calc R U . . .
C2X C 0.5989(8) 0.1044(5) 0.4538(6) 0.045(4) Uani 1 1 d . . . . .
C136 C 0.3738(10) -0.2123(5) 0.2904(6) 0.054(4) Uani 1 1 d . . . . .
H136 H 0.399488 -0.238237 0.287901 0.065 Uiso 1 1 calc R U . . .
C8 C -0.0216(8) 0.9314(4) 0.3074(5) 0.044(4) Uani 1 1 d . . . . .
C35 C -0.1662(9) 0.2931(5) 0.3125(6) 0.058(4) Uani 1 1 d . . . . .
H35 H -0.195737 0.268357 0.311927 0.069 Uiso 1 1 calc R U . . .
C63 C 0.3811(8) 0.3713(4) 0.3168(5) 0.042(4) Uani 1 1 d . . . . .
C111 C 0.5621(8) -0.3071(5) 0.4300(5) 0.048(4) Uani 1 1 d . . . . .
C96 C -0.4140(8) 0.6873(4) 0.3018(5) 0.043(3) Uani 1 1 d . . . . .
C98 C 0.2283(10) -0.0327(5) 0.4215(6) 0.060(4) Uani 1 1 d . . . . .
H98 H 0.199701 -0.007776 0.423058 0.072 Uiso 1 1 calc R U . . .
C20 C 0.0010(8) 0.6473(4) 0.4381(5) 0.044(4) Uani 1 1 d . . . . .
C118 C 0.8768(9) -0.0682(4) 0.4231(6) 0.047(4) Uani 1 1 d . . . . .
C79 C 0.7793(11) 0.4685(5) 0.4271(7) 0.069(5) Uani 1 1 d . . . . .
H79 H 0.805006 0.494594 0.426372 0.083 Uiso 1 1 calc R U . . .
C108 C 0.5002(8) -0.3888(4) 0.4355(6) 0.047(4) Uani 1 1 d . . . . .
C97 C 0.1901(10) -0.0708(5) 0.4169(5) 0.056(4) Uani 1 1 d . U . . .
H97 H 0.139019 -0.069118 0.415313 0.067 Uiso 1 1 calc R U . . .
C68 C 0.8711(9) 0.3140(4) 0.4380(6) 0.052(4) Uani 1 1 d . . . . .
H68 H 0.918509 0.302279 0.440915 0.062 Uiso 1 1 calc R U . . .
C127 C 0.3173(8) -0.1160(5) 0.2955(5) 0.048(4) Uani 1 1 d . . . . .
H127 H 0.282802 -0.138369 0.294619 0.057 Uiso 1 1 calc R U . . .
C74 C 0.8668(8) 0.3592(4) 0.4358(5) 0.043(3) Uani 1 1 d . . . . .
C62 C 0.3033(8) 0.3817(5) 0.3126(6) 0.052(4) Uani 1 1 d . . . . .
H62 H 0.270746 0.358346 0.312740 0.063 Uiso 1 1 calc R U . . .
C117 C 0.9019(9) -0.1125(5) 0.4219(6) 0.049(4) Uani 1 1 d . . . . .
C119 C 0.9189(11) -0.0275(5) 0.4261(6) 0.069(5) Uani 1 1 d . . . . .
H119 H 0.894013 -0.001126 0.427149 0.082 Uiso 1 1 calc R U . . .
C67 C 0.4384(8) 0.4434(4) 0.3117(6) 0.049(4) Uani 1 1 d . . . . .
H67 H 0.390925 0.455012 0.306575 0.058 Uiso 1 1 calc R U . . .
C52 C 0.4002(11) 0.4742(6) 0.4327(7) 0.078(6) Uani 1 1 d . . . . .
H52 H 0.387881 0.503549 0.428809 0.093 Uiso 1 1 calc R U . . .
C112 C 0.8324(9) -0.1846(4) 0.4142(5) 0.051(4) Uani 1 1 d . . . . .
H112 H 0.785328 -0.196796 0.410488 0.061 Uiso 1 1 calc R U . . .
C81 C 1.2137(7) 0.1867(5) 0.4564(6) 0.045(4) Uani 1 1 d . . . . .
C7 C 0.0216(9) 0.9716(5) 0.3128(6) 0.061(5) Uani 1 1 d . . . . .
H7 H -0.004019 0.997740 0.313651 0.073 Uiso 1 1 calc R U . . .
C121 C 0.7725(8) -0.1109(4) 0.4173(5) 0.042(3) Uani 1 1 d . . . . .
C17 C -0.0086(10) 0.7865(5) 0.2977(7) 0.072(6) Uani 1 1 d . . . . .
H17 H -0.022186 0.757302 0.293720 0.086 Uiso 1 1 calc R U . . .
C125 C 0.4034(9) -0.0266(5) 0.3062(7) 0.063(5) Uani 1 1 d . . . . .
H125 H 0.417373 0.002468 0.310463 0.075 Uiso 1 1 calc R U . . .
C106 C 0.4884(8) -0.3131(5) 0.4326(6) 0.053(4) Uani 1 1 d . . . . .
C27 C -0.0021(9) 0.4313(4) 0.3145(6) 0.048(4) Uani 1 1 d . . . . .
H27 H 0.027262 0.456047 0.313749 0.058 Uiso 1 1 calc R U . . .
C23 C 0.0663(8) 0.5676(4) 0.4424(6) 0.049(4) Uani 1 1 d . . . . .
C75 C 0.9268(9) 0.3876(5) 0.4346(6) 0.051(4) Uani 1 1 d . . . . .
C51 C 0.3430(9) 0.4445(5) 0.4311(6) 0.060(4) Uani 1 1 d . . . . .
H51 H 0.295722 0.456284 0.425810 0.072 Uiso 1 1 calc R U . . .
C131 C 0.3150(9) -0.1706(4) 0.4133(6) 0.051(4) Uani 1 1 d . . . . .
C71 C 0.6996(8) 0.3311(6) 0.4301(7) 0.073(6) Uani 1 1 d . . . . .
H71 H 0.648324 0.330368 0.427375 0.088 Uiso 1 1 calc R U . . .
C124 C 0.4609(8) -0.0559(4) 0.3070(5) 0.048(4) Uani 1 1 d . . . . .
H124 H 0.508077 -0.043843 0.311270 0.057 Uiso 1 1 calc R U . . .
C99 C 0.3041(10) -0.0253(5) 0.4242(6) 0.055(4) Uani 1 1 d . . . . .
H99 H 0.317944 0.003899 0.425570 0.067 Uiso 1 1 calc R U . . .
C65 C 0.4952(9) 0.4727(5) 0.3133(7) 0.061(5) Uani 1 1 d . . . . .
H65 H 0.480619 0.501712 0.309613 0.073 Uiso 1 1 calc R U . . .
C102 C 0.4939(9) -0.1173(5) 0.4229(6) 0.057(4) Uani 1 1 d . . . . .
H102 H 0.526150 -0.140524 0.421344 0.068 Uiso 1 1 calc R U . . .
C26 C 0.1019(9) 0.3773(5) 0.3237(6) 0.052(4) Uani 1 1 d . . . . .
H26 H 0.134493 0.400659 0.323880 0.063 Uiso 1 1 calc R U . . .
C24 C -0.0061(9) 0.5702(5) 0.4428(6) 0.051(4) Uani 1 1 d . . . . .
C36 C -0.0894(9) 0.2849(4) 0.3178(6) 0.059(5) Uani 1 1 d . . . . .
H36 H -0.075156 0.255697 0.319407 0.071 Uiso 1 1 calc R U . . .
C104 C 0.5277(10) 0.2882(5) 0.3298(6) 0.058(4) Uani 1 1 d . . . . .
H104 H 0.502044 0.262147 0.331049 0.070 Uiso 1 1 calc R U . . .
C15 C 0.1052(9) 0.8325(5) 0.3101(6) 0.060(5) Uani 1 1 d . . . . .
H15 H 0.156380 0.830544 0.313449 0.072 Uiso 1 1 calc R U . . .
C11 C -0.2029(8) 0.8780(5) 0.2943(6) 0.052(4) Uani 1 1 d . . . . .
H11 H -0.235455 0.901108 0.295763 0.063 Uiso 1 1 calc R U . . .
C139 C 0.3284(10) -0.0340(5) 0.3000(6) 0.063(5) Uani 1 1 d . . . . .
H139 H 0.299134 -0.009050 0.298486 0.075 Uiso 1 1 calc R U . . .
C110 C 0.6049(8) -0.3452(4) 0.4307(5) 0.041(3) Uani 1 1 d . . . . .
C95 C 0.4310(11) 0.2873(5) 0.4469(7) 0.068(5) Uani 1 1 d . . . . .
H95 H 0.405286 0.261017 0.446528 0.081 Uiso 1 1 calc R U . . .
C16 C 0.0663(10) 0.7934(5) 0.3051(7) 0.065(5) Uani 1 1 d . . . . .
H16 H 0.095187 0.768267 0.306977 0.078 Uiso 1 1 calc R U . . .
C46 C 0.2825(9) 0.3717(5) 0.4343(5) 0.051(4) Uani 1 1 d . . . . .
C49 C 0.4120(9) 0.3708(4) 0.4401(6) 0.050(4) Uani 1 1 d . . . . .
C116 C 0.9752(9) -0.1258(6) 0.4269(6) 0.061(4) Uani 1 1 d . . . . .
H116 H 1.010718 -0.103812 0.430490 0.073 Uiso 1 1 calc R U . . .
C122 C 0.6983(10) -0.1229(6) 0.4136(5) 0.057(4) Uani 1 1 d . . . . .
H122 H 0.665299 -0.099845 0.413784 0.069 Uiso 1 1 calc R U . . .
C66 C 0.5717(11) 0.4661(5) 0.3196(6) 0.067(5) Uani 1 1 d . . . . .
H66 H 0.600920 0.490910 0.319626 0.081 Uiso 1 1 calc R U . . .
C134 C 0.5975(9) -0.1183(5) 0.3058(6) 0.054(4) Uani 1 1 d . . . . .
H134 H 0.630112 -0.141516 0.304983 0.065 Uiso 1 1 calc R U . . .
C69 C 0.8136(10) 0.2837(5) 0.4364(6) 0.063(5) Uani 1 1 d . . . . .
H69 H 0.828468 0.254664 0.437855 0.076 Uiso 1 1 calc R U . . .
C4G C 0.8358(8) -0.1402(4) 0.4176(5) 0.042(3) Uani 1 1 d . . . . .
C28 C 0.0244(8) 0.3881(4) 0.3191(6) 0.045(4) Uani 1 1 d . . . . .
C94 C 0.2699(11) -0.2108(5) 0.4117(6) 0.064(5) Uani 1 1 d . . . . .
H94 H 0.295024 -0.237130 0.410403 0.077 Uiso 1 1 calc R U . . .
C76 C 1.0062(8) 0.3772(5) 0.4385(6) 0.053(4) Uani 1 1 d . . . . .
H76 H 1.038513 0.400572 0.437815 0.063 Uiso 1 1 calc R U . . .
C114 C 0.9669(11) -0.2055(6) 0.4219(7) 0.073(5) Uani 1 1 d . . . . .
H114 H 0.997118 -0.230000 0.422411 0.088 Uiso 1 1 calc R U . . .
C113 C 0.8910(11) -0.2140(5) 0.4157(7) 0.073(5) Uani 1 1 d . . . . .
H113 H 0.877716 -0.243265 0.412021 0.087 Uiso 1 1 calc R U . . .
C45 C 0.2076(10) 0.3823(6) 0.4325(7) 0.069(5) Uani 1 1 d . . . . .
H45 H 0.175567 0.359193 0.435383 0.082 Uiso 1 1 calc R U . . .
C70 C 0.7380(11) 0.2900(6) 0.4330(6) 0.070(5) Uani 1 1 d . . . . .
H70 H 0.709017 0.265021 0.432612 0.084 Uiso 1 1 calc R U . . .
C54 C 0.5151(10) 0.4259(6) 0.4426(7) 0.066(5) Uani 1 1 d . . . . .
H54 H 0.565988 0.428182 0.443756 0.079 Uiso 1 1 calc R U . . .
C55 C 0.4833(10) 0.3843(5) 0.4438(6) 0.061(5) Uani 1 1 d . . . . .
H55 H 0.517575 0.361630 0.447846 0.073 Uiso 1 1 calc R U . . .
C53 C 0.4729(11) 0.4636(7) 0.4396(7) 0.077(6) Uani 1 1 d . . . . .
H53 H 0.502535 0.488381 0.443421 0.092 Uiso 1 1 calc R U . . .
C115 C 1.0012(10) -0.1684(6) 0.4271(7) 0.071(5) Uani 1 1 d . . . . .
H115 H 1.052384 -0.170776 0.431715 0.085 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C91 C86 I18 121.5(10) . . ?
C91 C86 C87 116.9(12) . . ?
C87 C86 I18 121.5(10) . . ?
C87 C88 I16 122.1(9) . . ?
C87 C88 C92 116.9(11) . . ?
C92 C88 I16 120.7(9) . . ?
C83 C82 I21 122.7(11) . . ?
C83 C82 C81 115.6(13) . . ?
C81 C82 I21 121.7(9) . . ?
F2 C6 C5 119.7(11) . . ?
F2 C6 C1 118.3(12) . . ?
C1 C6 C5 122.1(12) . . ?
C128 C56 I6 120.2(9) . . ?
C38 C56 I6 122.3(10) . . ?
C38 C56 C128 117.5(12) . . ?
C43 C41 I11 121.7(9) . . ?
C43 C41 C40 117.5(11) . . ?
C40 C41 I11 120.7(9) . . ?
C128 C89 I5 122.8(9) . . ?
C128 C89 C96 115.7(12) . . ?
C96 C89 I5 121.4(10) . . ?
C1R C101 I15 121.2(10) . . ?
C2B C101 I15 121.2(10) . . ?
C2B C101 C1R 117.6(13) . . ?
F5 C128 C56 119.7(11) . . ?
F5 C128 C89 116.7(11) . . ?
C56 C128 C89 123.5(12) . . ?
C6 C5 I3 120.4(10) . . ?
C4 C5 I3 123.1(10) . . ?
C4 C5 C6 116.6(12) . . ?
C43 C42 I12 121.9(10) . . ?
C44 C42 I12 121.6(10) . . ?
C44 C42 C43 116.4(12) . . ?
C91 C93 I17 121.4(9) . . ?
C92 C93 I17 121.8(10) . . ?
C92 C93 C91 116.8(12) . . ?
C6 C1 I2 121.2(10) . . ?
C6 C1 C2 118.7(13) . . ?
C2 C1 I2 120.1(10) . . ?
F6 C38 C56 118.9(12) . . ?
F6 C38 C37 118.6(12) . . ?
C56 C38 C37 122.5(13) . . ?
F12 C43 C42 117.2(12) . . ?
C41 C43 F12 118.9(11) . . ?
C41 C43 C42 123.9(12) . . ?
C108 C107 I23 121.9(11) . . ?
C108 C107 C106 116.5(14) . . ?
C106 C107 I23 121.5(10) . . ?
C105 C135 C123 108.1(12) . . ?
C105 C135 C134 121.5(13) . . ?
C123 C135 C134 130.3(12) . . ?
C83 C84 I20 122.0(10) . . ?
C83 C84 C85 117.1(13) . . ?
C85 C84 I20 120.9(11) . . ?
C20 C19 I7 122.6(11) . . ?
C20 C19 C24 115.9(14) . . ?
C24 C19 I7 121.4(11) . . ?
C2 C3 I1 122.4(10) . . ?
C2 C3 C4 116.2(12) . . ?
C4 C3 I1 121.4(11) . . ?
C38 C37 I4 120.8(12) . . ?
C96 C37 I4 123.3(11) . . ?
C96 C37 C38 115.9(12) . . ?
F3 C2 C1 118.7(12) . . ?
F3 C2 C3 118.8(11) . . ?
C3 C2 C1 122.6(12) . . ?
C130 C129 H129 112.6 . . ?
C130 C129 C97 134.8(15) . . ?
C97 C129 H129 112.6 . . ?
C63 C64 C59 108.0(11) . . ?
C67 C64 C59 128.4(13) . . ?
C67 C64 C63 123.6(13) . . ?
F16 C91 C86 118.9(12) . . ?
F16 C91 C93 117.5(11) . . ?
C86 C91 C93 123.6(12) . . ?
F21 C83 C82 117.1(12) . . ?
F21 C83 C84 117.9(12) . . ?
C84 C83 C82 125.0(13) . . ?
F18 C87 C86 118.3(12) . . ?
F18 C87 C88 118.1(12) . . ?
C88 C87 C86 123.5(12) . . ?
F1 C4 C5 117.7(11) . . ?
F1 C4 C3 118.4(11) . . ?
C5 C4 C3 123.9(13) . . ?
F17 C92 C88 118.5(11) . . ?
F17 C92 C93 119.4(12) . . ?
C93 C92 C88 122.0(12) . . ?
C135 C105 H105 125.3 . . ?
C135 C105 C137 109.4(13) . . ?
C137 C105 H105 125.3 . . ?
C14 C13 C12 128.4(13) . . ?
C14 C13 C8 125.0(13) . . ?
C8 C13 C12 106.5(12) . . ?
C51 C50 C49 127.4(14) . . ?
C46 C50 C51 122.6(14) . . ?
C46 C50 C49 109.7(13) . . ?
C73 C78 C79 126.9(14) . . ?
C77 C78 C73 111.1(13) . . ?
C77 C78 C79 122.0(15) . . ?
C105 C137 C138 108.2(11) . . ?
C105 C137 C136 122.2(13) . . ?
C138 C137 C136 129.6(14) . . ?
C2B C1Q I13 120.4(10) . . ?
C2X C1Q I13 123.1(11) . . ?
C2X C1Q C2B 116.4(12) . . ?
F14 C1R C101 117.2(13) . . ?
F14 C1R C2F 119.9(12) . . ?
C2F C1R C101 122.9(12) . . ?
C78 C73 C74 104.4(12) . . ?
C72 C73 C78 129.3(14) . . ?
C72 C73 C74 126.3(14) . . ?
F19 C85 C84 119.8(12) . . ?
F19 C85 C80 118.3(12) . . ?
C84 C85 C80 122.0(13) . . ?
C40 C39 I10 121.4(10) . . ?
C44 C39 I10 122.5(9) . . ?
C44 C39 C40 116.1(12) . . ?
C22 C21 I8 120.8(11) . . ?
C20 C21 I8 121.5(11) . . ?
C20 C21 C22 117.5(13) . . ?
C60 C61 H61 125.2 . . ?
C60 C61 C63 109.5(13) . . ?
C63 C61 H61 125.2 . . ?
C58 C57 H57 114.5 . . ?
C66 C57 H57 114.5 . . ?
C66 C57 C58 131.0(15) . . ?
F9 C22 C21 119.4(13) . . ?
F9 C22 C23 120.0(12) . . ?
C21 C22 C23 120.6(14) . . ?
C60 C59 C64 106.2(12) . . ?
C58 C59 C64 127.9(12) . . ?
C58 C59 C60 125.8(12) . . ?
O3 C30 H30 116.5 . . ?
O3 C30 C29 127.0(14) . . ?
C29 C30 H30 116.5 . . ?
C78 C77 H77 126.1 . . ?
C78 C77 C75 107.9(14) . . ?
C75 C77 H77 126.1 . . ?
C61 C60 C59 108.7(12) . . ?
C61 C60 C104 123.8(13) . . ?
C59 C60 C104 127.5(13) . . ?
C129 C130 C133 124.3(13) . . ?
C129 C130 C131 129.7(13) . . ?
C131 C130 C133 106.0(11) . . ?
C13 C14 H14 115.3 . . ?
C13 C14 C15 129.5(15) . . ?
C15 C14 H14 115.3 . . ?
C10 C12 C13 107.7(11) . . ?
C18 C12 C13 127.5(13) . . ?
C18 C12 C10 124.7(13) . . ?
C137 C138 C123 106.4(12) . . ?
C127 C138 C137 123.8(12) . . ?
C127 C138 C123 129.7(12) . . ?
F10 C40 C41 118.7(12) . . ?
F10 C40 C39 119.2(12) . . ?
C41 C40 C39 122.1(12) . . ?
C73 C72 H72 111.9 . . ?
C73 C72 C71 136.3(16) . . ?
C71 C72 H72 111.9 . . ?
C133 C132 C102 128.7(13) . . ?
C103 C132 C133 107.5(12) . . ?
C103 C132 C102 123.9(13) . . ?
C12 C10 C11 129.9(13) . . ?
C9 C10 C12 108.2(12) . . ?
C9 C10 C11 121.7(13) . . ?
F15 C2B C101 118.7(13) . . ?
F15 C2B C1Q 119.1(13) . . ?
C101 C2B C1Q 122.2(12) . . ?
C57 C58 C59 127.2(13) . . ?
C57 C58 H58 116.4 . . ?
C59 C58 H58 116.4 . . ?
C10 C9 H9 125.4 . . ?
C10 C9 C8 109.2(12) . . ?
C8 C9 H9 125.4 . . ?
C135 C123 C138 107.9(11) . . ?
C124 C123 C135 124.9(13) . . ?
C124 C123 C138 127.2(13) . . ?
C1R C2F I14 120.9(10) . . ?
C2X C2F I14 122.1(10) . . ?
C2X C2F C1R 116.9(13) . . ?
C118 C120 H120 123.2 . . ?
C118 C120 C121 113.6(13) . . ?
C121 C120 H120 123.2 . . ?
C127 C126 H126 114.9 . . ?
C139 C126 H126 114.9 . . ?
C139 C126 C127 130.1(15) . . ?
C132 C133 C130 107.2(11) . . ?
C100 C133 C130 128.4(13) . . ?
C100 C133 C132 124.3(13) . . ?
F11 C44 C42 119.0(12) . . ?
F11 C44 C39 117.0(11) . . ?
C42 C44 C39 124.0(12) . . ?
C33 C31 C29 126.0(13) . . ?
C33 C31 C32 125.6(12) . . ?
C29 C31 C32 108.4(12) . . ?
C132 C103 H103 124.7 . . ?
C132 C103 C131 110.6(12) . . ?
C131 C103 H103 124.7 . . ?
C31 C33 H33 114.8 . . ?
C31 C33 C34 130.3(14) . . ?
C34 C33 H33 114.8 . . ?
C12 C18 H18 116.7 . . ?
C17 C18 C12 126.5(15) . . ?
C17 C18 H18 116.7 . . ?
C31 C29 C30 129.1(14) . . ?
C27 C29 C30 123.2(13) . . ?
C27 C29 C31 107.7(12) . . ?
C25 C32 C31 130.0(13) . . ?
C25 C32 C28 123.7(13) . . ?
C28 C32 C31 106.3(11) . . ?
C133 C100 H100 116.5 . . ?
C99 C100 C133 127.0(15) . . ?
C99 C100 H100 116.5 . . ?
C85 C80 I19 121.6(10) . . ?
C81 C80 I19 121.4(10) . . ?
C81 C80 C85 116.9(12) . . ?
C33 C34 H34 116.1 . . ?
C35 C34 C33 127.8(16) . . ?
C35 C34 H34 116.1 . . ?
C108 C109 I24 120.9(10) . . ?
C110 C109 I24 121.8(11) . . ?
C110 C109 C108 117.3(12) . . ?
C32 C25 H25 115.7 . . ?
C32 C25 C36 128.6(14) . . ?
C36 C25 H25 115.7 . . ?
C48 C47 C95 122.9(14) . . ?
C48 C47 C49 110.1(13) . . ?
C49 C47 C95 126.9(15) . . ?
C47 C48 H48 125.7 . . ?
C47 C48 C46 108.6(12) . . ?
C46 C48 H48 125.7 . . ?
F13 C2X C1Q 116.8(12) . . ?
F13 C2X C2F 119.2(12) . . ?
C2F C2X C1Q 123.9(13) . . ?
O13 C136 C137 125.1(14) . . ?
O13 C136 H136 117.4 . . ?
C137 C136 H136 117.4 . . ?
C13 C8 C9 108.3(11) . . ?
C13 C8 C7 129.4(14) . . ?
C9 C8 C7 122.3(13) . . ?
C34 C35 H35 114.9 . . ?
C34 C35 C36 130.2(14) . . ?
C36 C35 H35 114.9 . . ?
C64 C63 C62 130.5(12) . . ?
C61 C63 C64 107.6(13) . . ?
C61 C63 C62 121.9(13) . . ?
C106 C111 I22 122.2(11) . . ?
C106 C111 C110 116.0(13) . . ?
C110 C111 I22 121.7(10) . . ?
F4 C96 C89 117.7(12) . . ?
C37 C96 F4 117.4(12) . . ?
C37 C96 C89 124.8(13) . . ?
C97 C98 H98 115.2 . . ?
C97 C98 C99 129.7(15) . . ?
C99 C98 H98 115.2 . . ?
F7 C20 C19 116.1(13) . . ?
C21 C20 F7 119.6(12) . . ?
C21 C20 C19 124.3(13) . . ?
C120 C118 C117 107.4(12) . . ?
C120 C118 C119 122.8(14) . . ?
C117 C118 C119 129.8(16) . . ?
O9 C79 C78 129.4(18) . . ?
O9 C79 H79 115.3 . . ?
C78 C79 H79 115.3 . . ?
F23 C108 C107 119.1(13) . . ?
F23 C108 C109 117.6(11) . . ?
C107 C108 C109 123.3(13) . . ?
C129 C97 H97 117.3 . . ?
C98 C97 C129 125.4(16) . . ?
C98 C97 H97 117.3 . . ?
C74 C68 H68 115.8 . . ?
C74 C68 C69 128.4(16) . . ?
C69 C68 H68 115.8 . . ?
C138 C127 C126 125.3(13) . . ?
C138 C127 H127 117.3 . . ?
C126 C127 H127 117.3 . . ?
C68 C74 C73 126.3(13) . . ?
C68 C74 C75 125.4(14) . . ?
C75 C74 C73 108.2(12) . . ?
O8 C62 C63 126.0(14) . . ?
O8 C62 H62 117.0 . . ?
C63 C62 H62 117.0 . . ?
C118 C117 C4G 106.7(13) . . ?
C116 C117 C118 125.6(14) . . ?
C116 C117 C4G 127.6(14) . . ?
O16 C119 C118 121.8(17) . . ?
O16 C119 H119 119.1 . . ?
C118 C119 H119 119.1 . . ?
C64 C67 H67 116.2 . . ?
C65 C67 C64 127.7(14) . . ?
C65 C67 H67 116.2 . . ?
C51 C52 H52 117.6 . . ?
C53 C52 H52 117.6 . . ?
C53 C52 C51 124.7(18) . . ?
C4G C112 H112 116.1 . . ?
C4G C112 C113 127.9(16) . . ?
C113 C112 H112 116.1 . . ?
F20 C81 C82 117.6(12) . . ?
F20 C81 C80 118.9(12) . . ?
C80 C81 C82 123.4(13) . . ?
O1 C7 C8 124.9(14) . . ?
O1 C7 H7 117.6 . . ?
C8 C7 H7 117.6 . . ?
C120 C121 C122 127.6(14) . . ?
C120 C121 C4G 105.7(13) . . ?
C122 C121 C4G 126.7(13) . . ?
C18 C17 H17 114.1 . . ?
C16 C17 C18 131.7(15) . . ?
C16 C17 H17 114.1 . . ?
C124 C125 H125 115.1 . . ?
C139 C125 H125 115.1 . . ?
C139 C125 C124 129.8(15) . . ?
F22 C106 C107 117.7(13) . . ?
F22 C106 C111 118.0(14) . . ?
C107 C106 C111 124.3(13) . . ?
C29 C27 H27 125.0 . . ?
C29 C27 C28 110.0(13) . . ?
C28 C27 H27 125.0 . . ?
C22 C23 I9 119.8(11) . . ?
C24 C23 I9 119.6(10) . . ?
C24 C23 C22 120.2(13) . . ?
C77 C75 C76 122.7(14) . . ?
C74 C75 C77 108.4(14) . . ?
C74 C75 C76 128.9(14) . . ?
C50 C51 H51 115.5 . . ?
C52 C51 C50 128.9(16) . . ?
C52 C51 H51 115.5 . . ?
C130 C131 C94 127.1(15) . . ?
C103 C131 C130 108.7(12) . . ?
C103 C131 C94 124.1(14) . . ?
C72 C71 H71 117.4 . . ?
C72 C71 C70 125.2(15) . . ?
C70 C71 H71 117.4 . . ?
C123 C124 H124 115.8 . . ?
C125 C124 C123 128.3(15) . . ?
C125 C124 H124 115.8 . . ?
C100 C99 C98 130.3(14) . . ?
C100 C99 H99 114.9 . . ?
C98 C99 H99 114.9 . . ?
C67 C65 H65 114.7 . . ?
C67 C65 C66 130.5(14) . . ?
C66 C65 H65 114.7 . . ?
O11 C102 C132 128.0(15) . . ?
O11 C102 H102 116.0 . . ?
C132 C102 H102 116.0 . . ?
O4 C26 H26 116.6 . . ?
O4 C26 C28 126.9(14) . . ?
C28 C26 H26 116.6 . . ?
F8 C24 C19 117.2(14) . . ?
F8 C24 C23 121.5(13) . . ?
C23 C24 C19 121.3(13) . . ?
C25 C36 C35 127.3(13) . . ?
C25 C36 H36 116.3 . . ?
C35 C36 H36 116.3 . . ?
O7 C104 C60 127.8(15) . . ?
O7 C104 H104 116.1 . . ?
C60 C104 H104 116.1 . . ?
C14 C15 H15 116.5 . . ?
C16 C15 C14 127.0(15) . . ?
C16 C15 H15 116.5 . . ?
O2 C11 C10 125.5(14) . . ?
O2 C11 H11 117.3 . . ?
C10 C11 H11 117.3 . . ?
C126 C139 C125 129.2(14) . . ?
C126 C139 H139 115.4 . . ?
C125 C139 H139 115.4 . . ?
F24 C110 C109 119.6(12) . . ?
F24 C110 C111 117.9(11) . . ?
C109 C110 C111 122.4(13) . . ?
O6 C95 C47 127.4(17) . . ?
O6 C95 H95 116.3 . . ?
C47 C95 H95 116.3 . . ?
C17 C16 C15 129.2(14) . . ?
C17 C16 H16 115.4 . . ?
C15 C16 H16 115.4 . . ?
C50 C46 C48 105.6(14) . . ?
C45 C46 C50 131.7(16) . . ?
C45 C46 C48 122.4(14) . . ?
C47 C49 C50 105.8(14) . . ?
C55 C49 C50 127.0(14) . . ?
C55 C49 C47 127.0(15) . . ?
C117 C116 H116 116.6 . . ?
C115 C116 C117 126.9(16) . . ?
C115 C116 H116 116.6 . . ?
O15 C122 C121 130.0(17) . . ?
O15 C122 H122 115.0 . . ?
C121 C122 H122 115.0 . . ?
C57 C66 C65 127.1(14) . . ?
C57 C66 H66 116.5 . . ?
C65 C66 H66 116.5 . . ?
O14 C134 C135 125.1(14) . . ?
O14 C134 H134 117.4 . . ?
C135 C134 H134 117.4 . . ?
C68 C69 H69 114.7 . . ?
C70 C69 C68 130.5(16) . . ?
C70 C69 H69 114.7 . . ?
C112 C4G C117 127.7(14) . . ?
C112 C4G C121 125.7(14) . . ?
C121 C4G C117 106.7(11) . . ?
C32 C28 C26 129.5(13) . . ?
C27 C28 C32 107.6(13) . . ?
C27 C28 C26 122.9(13) . . ?
O12 C94 C131 127.0(16) . . ?
O12 C94 H94 116.5 . . ?
C131 C94 H94 116.5 . . ?
O10 C76 C75 126.2(15) . . ?
O10 C76 H76 116.9 . . ?
C75 C76 H76 116.9 . . ?
C113 C114 H114 115.4 . . ?
C115 C114 H114 115.4 . . ?
C115 C114 C113 129.2(18) . . ?
C112 C113 C114 128.9(16) . . ?
C112 C113 H113 115.5 . . ?
C114 C113 H113 115.5 . . ?
O5 C45 C46 127.3(19) . . ?
O5 C45 H45 116.3 . . ?
C46 C45 H45 116.3 . . ?
C71 C70 H70 116.6 . . ?
C69 C70 C71 126.8(15) . . ?
C69 C70 H70 116.6 . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C53 C54 C55 122.1(17) . . ?
C49 C55 C54 132.1(16) . . ?
C49 C55 H55 114.0 . . ?
C54 C55 H55 114.0 . . ?
C52 C53 C54 137.3(19) . . ?
C52 C53 H53 111.4 . . ?
C54 C53 H53 111.4 . . ?
C116 C115 H115 114.2 . . ?
C114 C115 C116 131.7(18) . . ?
C114 C115 H115 114.2 . . ?
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
I3 C5 2.089(12) . ?
I6 C56 2.094(13) . ?
I17 C93 2.081(12) . ?
I10 C39 2.079(13) . ?
I20 C84 2.096(14) . ?
I13 C1Q 2.097(13) . ?
I4 C37 2.073(13) . ?
I16 C88 2.089(11) . ?
I1 C3 2.069(13) . ?
I11 C41 2.101(12) . ?
I8 C21 2.103(14) . ?
I24 C109 2.102(13) . ?
I2 C1 2.098(14) . ?
I18 C86 2.078(13) . ?
I5 C89 2.081(13) . ?
I12 C42 2.072(13) . ?
I21 C82 2.057(15) . ?
I14 C2F 2.087(14) . ?
I19 C80 2.067(13) . ?
I15 C101 2.093(14) . ?
I22 C111 2.075(14) . ?
I9 C23 2.116(13) . ?
I7 C19 2.079(15) . ?
I23 C107 2.079(15) . ?
F2 C6 1.335(14) . ?
F5 C128 1.358(14) . ?
F4 C96 1.366(15) . ?
F16 C91 1.351(15) . ?
F1 C4 1.344(15) . ?
F11 C44 1.343(14) . ?
F3 C2 1.343(15) . ?
F6 C38 1.331(16) . ?
F18 C87 1.345(14) . ?
F10 C40 1.330(15) . ?
F15 C2B 1.347(15) . ?
F17 C92 1.321(15) . ?
F20 C81 1.329(15) . ?
F7 C20 1.357(15) . ?
F13 C2X 1.353(15) . ?
F12 C43 1.356(14) . ?
F19 C85 1.343(15) . ?
F9 C22 1.332(17) . ?
F21 C83 1.349(15) . ?
F14 C1R 1.355(15) . ?
F23 C108 1.348(16) . ?
F22 C106 1.362(15) . ?
F8 C24 1.325(16) . ?
F24 C110 1.334(16) . ?
O8 C62 1.208(16) . ?
O3 C30 1.229(18) . ?
O4 C26 1.205(16) . ?
O7 C104 1.192(19) . ?
O1 C7 1.238(19) . ?
O16 C119 1.25(2) . ?
O14 C134 1.223(17) . ?
C86 C91 1.366(18) . ?
C86 C87 1.378(18) . ?
C88 C87 1.369(18) . ?
C88 C92 1.411(18) . ?
O13 C136 1.208(19) . ?
O10 C76 1.196(16) . ?
O2 C11 1.225(17) . ?
C82 C83 1.378(17) . ?
C82 C81 1.417(19) . ?
O12 C94 1.21(2) . ?
O15 C122 1.183(17) . ?
O6 C95 1.22(2) . ?
C6 C5 1.391(18) . ?
C6 C1 1.366(18) . ?
C56 C128 1.376(18) . ?
C56 C38 1.367(18) . ?
O11 C102 1.196(17) . ?
O5 C45 1.202(17) . ?
C41 C43 1.352(18) . ?
C41 C40 1.391(17) . ?
C89 C128 1.377(18) . ?
C89 C96 1.387(18) . ?
C101 C1R 1.375(19) . ?
C101 C2B 1.374(19) . ?
C5 C4 1.383(18) . ?
O9 C79 1.19(2) . ?
C42 C43 1.389(18) . ?
C42 C44 1.360(18) . ?
C93 C91 1.394(19) . ?
C93 C92 1.376(18) . ?
C1 C2 1.386(18) . ?
C38 C37 1.414(19) . ?
C107 C108 1.365(18) . ?
C107 C106 1.37(2) . ?
C135 C105 1.399(18) . ?
C135 C123 1.419(18) . ?
C135 C134 1.45(2) . ?
C84 C83 1.363(19) . ?
C84 C85 1.400(19) . ?
C19 C20 1.379(19) . ?
C19 C24 1.42(2) . ?
C3 C2 1.373(19) . ?
C3 C4 1.392(18) . ?
C37 C96 1.35(2) . ?
C129 H129 0.9300 . ?
C129 C130 1.349(3) . ?
C129 C97 1.384(18) . ?
C64 C59 1.451(18) . ?
C64 C63 1.414(19) . ?
C64 C67 1.374(18) . ?
C105 H105 0.9300 . ?
C105 C137 1.41(2) . ?
C13 C14 1.38(2) . ?
C13 C12 1.463(18) . ?
C13 C8 1.412(18) . ?
C50 C51 1.42(2) . ?
C50 C46 1.420(19) . ?
C50 C49 1.45(2) . ?
C78 C73 1.42(2) . ?
C78 C77 1.38(2) . ?
C78 C79 1.45(2) . ?
C137 C138 1.430(18) . ?
C137 C136 1.453(18) . ?
C1Q C2B 1.39(2) . ?
C1Q C2X 1.376(19) . ?
C1R C2F 1.367(19) . ?
C73 C72 1.31(2) . ?
C73 C74 1.465(19) . ?
C85 C80 1.414(18) . ?
C39 C40 1.396(18) . ?
C39 C44 1.392(19) . ?
C21 C22 1.385(19) . ?
C21 C20 1.34(2) . ?
C61 H61 0.9300 . ?
C61 C60 1.39(2) . ?
C61 C63 1.413(18) . ?
C57 H57 0.9300 . ?
C57 C58 1.379(19) . ?
C57 C66 1.37(2) . ?
C22 C23 1.387(19) . ?
C59 C60 1.431(17) . ?
C59 C58 1.388(18) . ?
C30 H30 0.9300 . ?
C30 C29 1.441(19) . ?
C77 H77 0.9300 . ?
C77 C75 1.42(2) . ?
C60 C104 1.446(19) . ?
C130 C133 1.459(17) . ?
C130 C131 1.407(18) . ?
C14 H14 0.9300 . ?
C14 C15 1.404(19) . ?
C12 C10 1.409(18) . ?
C12 C18 1.397(18) . ?
C138 C123 1.452(18) . ?
C138 C127 1.403(19) . ?
C72 H72 0.9300 . ?
C72 C71 1.35(2) . ?
C132 C133 1.419(18) . ?
C132 C103 1.376(18) . ?
C132 C102 1.43(2) . ?
C10 C9 1.398(18) . ?
C10 C11 1.44(2) . ?
C58 H58 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.416(19) . ?
C123 C124 1.382(18) . ?
C2F C2X 1.364(19) . ?
C120 H120 0.9300 . ?
C120 C118 1.37(2) . ?
C120 C121 1.378(18) . ?
C126 H126 0.9300 . ?
C126 C127 1.41(2) . ?
C126 C139 1.37(2) . ?
C133 C100 1.409(18) . ?
C31 C33 1.383(18) . ?
C31 C29 1.412(18) . ?
C31 C32 1.446(18) . ?
C103 H103 0.9300 . ?
C103 C131 1.38(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.392(19) . ?
C18 H18 0.9300 . ?
C18 C17 1.38(2) . ?
C29 C27 1.39(2) . ?
C32 C25 1.371(18) . ?
C32 C28 1.428(18) . ?
C100 H100 0.9300 . ?
C100 C99 1.37(2) . ?
C80 C81 1.371(19) . ?
C34 H34 0.9300 . ?
C34 C35 1.37(2) . ?
C109 C108 1.385(19) . ?
C109 C110 1.369(18) . ?
C25 H25 0.9300 . ?
C25 C36 1.38(2) . ?
C47 C48 1.39(2) . ?
C47 C95 1.46(2) . ?
C47 C49 1.427(19) . ?
C48 H48 0.9300 . ?
C48 C46 1.47(2) . ?
C136 H136 0.9300 . ?
C8 C7 1.459(19) . ?
C35 H35 0.9300 . ?
C35 C36 1.42(2) . ?
C63 C62 1.445(19) . ?
C111 C106 1.37(2) . ?
C111 C110 1.40(2) . ?
C98 H98 0.9300 . ?
C98 C97 1.35(2) . ?
C98 C99 1.40(2) . ?
C118 C117 1.433(19) . ?
C118 C119 1.461(19) . ?
C79 H79 0.9300 . ?
C97 H97 0.9300 . ?
C68 H68 0.9300 . ?
C68 C74 1.388(18) . ?
C68 C69 1.40(2) . ?
C127 H127 0.9300 . ?
C74 C75 1.404(19) . ?
C62 H62 0.9300 . ?
C117 C116 1.39(2) . ?
C117 C4G 1.47(2) . ?
C119 H119 0.9300 . ?
C67 H67 0.9300 . ?
C67 C65 1.37(2) . ?
C52 H52 0.9300 . ?
C52 C51 1.38(2) . ?
C52 C53 1.36(3) . ?
C112 H112 0.9300 . ?
C112 C4G 1.364(18) . ?
C112 C113 1.40(2) . ?
C7 H7 0.9300 . ?
C121 C122 1.40(2) . ?
C121 C4G 1.464(19) . ?
C17 H17 0.9300 . ?
C17 C16 1.37(2) . ?
C125 H125 0.9300 . ?
C125 C124 1.38(2) . ?
C125 C139 1.37(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.411(18) . ?
C23 C24 1.33(2) . ?
C75 C76 1.48(2) . ?
C51 H51 0.9300 . ?
C131 C94 1.48(2) . ?
C71 H71 0.9300 . ?
C71 C70 1.44(2) . ?
C124 H124 0.9300 . ?
C99 H99 0.9300 . ?
C65 H65 0.9300 . ?
C65 C66 1.40(2) . ?
C102 H102 0.9300 . ?
C26 H26 0.9300 . ?
C26 C28 1.44(2) . ?
C36 H36 0.9300 . ?
C104 H104 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.39(2) . ?
C11 H11 0.9300 . ?
C139 H139 0.9300 . ?
C95 H95 0.9300 . ?
C16 H16 0.9300 . ?
C46 C45 1.40(2) . ?
C49 C55 1.36(2) . ?
C116 H116 0.9300 . ?
C116 C115 1.39(2) . ?
C122 H122 0.9300 . ?
C66 H66 0.9300 . ?
C134 H134 0.9300 . ?
C69 H69 0.9300 . ?
C69 C70 1.39(2) . ?
C94 H94 0.9300 . ?
C76 H76 0.9300 . ?
C114 H114 0.9300 . ?
C114 C113 1.40(3) . ?
C114 C115 1.29(2) . ?
C113 H113 0.9300 . ?
C45 H45 0.9300 . ?
C70 H70 0.9300 . ?
C54 H54 0.9300 . ?
C54 C55 1.40(2) . ?
C54 C53 1.38(2) . ?
C55 H55 0.9300 . ?
C53 H53 0.9300 . ?
C115 H115 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
I3 C5 C4 F1 -0.4(18) . . . . ?
I3 C5 C4 C3 -179.7(11) . . . . ?
I6 C56 C128 F5 0.2(19) . . . . ?
I6 C56 C128 C89 -178.3(11) . . . . ?
I6 C56 C38 F6 -2(2) . . . . ?
I6 C56 C38 C37 177.4(11) . . . . ?
I17 C93 C91 F16 1.5(19) . . . . ?
I17 C93 C91 C86 -178.3(11) . . . . ?
I17 C93 C92 F17 -1(2) . . . . ?
I17 C93 C92 C88 175.9(11) . . . . ?
I10 C39 C40 F10 1(2) . . . . ?
I10 C39 C40 C41 -179.8(11) . . . . ?
I10 C39 C44 F11 0(2) . . . . ?
I10 C39 C44 C42 179.3(12) . . . . ?
I20 C84 C83 F21 -5(2) . . . . ?
I20 C84 C83 C82 177.4(12) . . . . ?
I20 C84 C85 F19 2.1(19) . . . . ?
I20 C84 C85 C80 -177.4(11) . . . . ?
I13 C1Q C2B F15 2.8(19) . . . . ?
I13 C1Q C2B C101 -177.6(12) . . . . ?
I13 C1Q C2X F13 -5.2(19) . . . . ?
I13 C1Q C2X C2F 177.7(12) . . . . ?
I4 C37 C96 F4 2(2) . . . . ?
I4 C37 C96 C89 178.9(12) . . . . ?
I16 C88 C87 F18 0.4(19) . . . . ?
I16 C88 C87 C86 -177.9(11) . . . . ?
I16 C88 C92 F17 -3.0(19) . . . . ?
I16 C88 C92 C93 179.9(11) . . . . ?
I1 C3 C2 F3 0.4(19) . . . . ?
I1 C3 C2 C1 179.4(11) . . . . ?
I1 C3 C4 F1 0.7(18) . . . . ?
I1 C3 C4 C5 179.9(11) . . . . ?
I11 C41 C43 F12 0(2) . . . . ?
I11 C41 C43 C42 -177.7(11) . . . . ?
I11 C41 C40 F10 -3(2) . . . . ?
I11 C41 C40 C39 178.1(12) . . . . ?
I8 C21 C22 F9 3(2) . . . . ?
I8 C21 C22 C23 -179.0(12) . . . . ?
I8 C21 C20 F7 -3(2) . . . . ?
I8 C21 C20 C19 176.6(12) . . . . ?
I24 C109 C108 F23 0(2) . . . . ?
I24 C109 C108 C107 -178.2(12) . . . . ?
I24 C109 C110 F24 -1(2) . . . . ?
I24 C109 C110 C111 176.8(11) . . . . ?
I2 C1 C2 F3 -0.9(19) . . . . ?
I2 C1 C2 C3 -180.0(11) . . . . ?
I18 C86 C91 F16 0.1(19) . . . . ?
I18 C86 C91 C93 179.9(11) . . . . ?
I18 C86 C87 F18 2.3(18) . . . . ?
I18 C86 C87 C88 -179.4(11) . . . . ?
I5 C89 C128 F5 0.9(19) . . . . ?
I5 C89 C128 C56 179.5(11) . . . . ?
I5 C89 C96 F4 -1.2(19) . . . . ?
I5 C89 C96 C37 -177.7(12) . . . . ?
I12 C42 C43 F12 -0.5(19) . . . . ?
I12 C42 C43 C41 177.7(12) . . . . ?
I12 C42 C44 F11 1(2) . . . . ?
I12 C42 C44 C39 -177.5(12) . . . . ?
I21 C82 C83 F21 3(2) . . . . ?
I21 C82 C83 C84 -179.0(12) . . . . ?
I21 C82 C81 F20 -2.6(19) . . . . ?
I21 C82 C81 C80 -179.7(11) . . . . ?
I14 C2F C2X F13 3(2) . . . . ?
I14 C2F C2X C1Q -180.0(12) . . . . ?
I19 C80 C81 F20 3(2) . . . . ?
I19 C80 C81 C82 -179.9(11) . . . . ?
I15 C101 C1R F14 2.0(19) . . . . ?
I15 C101 C1R C2F -179.4(12) . . . . ?
I15 C101 C2B F15 -1(2) . . . . ?
I15 C101 C2B C1Q 179.2(11) . . . . ?
I22 C111 C106 F22 0(2) . . . . ?
I22 C111 C106 C107 -178.9(12) . . . . ?
I22 C111 C110 F24 -1.6(19) . . . . ?
I22 C111 C110 C109 -179.5(12) . . . . ?
I9 C23 C24 F8 3(2) . . . . ?
I9 C23 C24 C19 -176.3(12) . . . . ?
I7 C19 C20 F7 2(2) . . . . ?
I7 C19 C20 C21 -177.4(13) . . . . ?
I7 C19 C24 F8 0(2) . . . . ?
I7 C19 C24 C23 178.9(13) . . . . ?
I23 C107 C108 F23 1(2) . . . . ?
I23 C107 C108 C109 178.5(12) . . . . ?
I23 C107 C106 F22 3(2) . . . . ?
I23 C107 C106 C111 -178.8(13) . . . . ?
F2 C6 C5 I3 -1.0(19) . . . . ?
F2 C6 C5 C4 178.1(13) . . . . ?
F2 C6 C1 I2 1.2(19) . . . . ?
F2 C6 C1 C2 -178.6(13) . . . . ?
F6 C38 C37 I4 -0.5(19) . . . . ?
F6 C38 C37 C96 -179.0(13) . . . . ?
F19 C85 C80 I19 -1.0(19) . . . . ?
F19 C85 C80 C81 -178.6(13) . . . . ?
F9 C22 C23 I9 -5(2) . . . . ?
F9 C22 C23 C24 -177.4(15) . . . . ?
F14 C1R C2F I14 -1(2) . . . . ?
F14 C1R C2F C2X 179.4(14) . . . . ?
O3 C30 C29 C31 3(3) . . . . ?
O3 C30 C29 C27 -178.9(17) . . . . ?
O4 C26 C28 C32 -1(3) . . . . ?
O4 C26 C28 C27 -179.2(17) . . . . ?
C6 C5 C4 F1 -179.5(12) . . . . ?
C6 C5 C4 C3 1(2) . . . . ?
C6 C1 C2 F3 178.9(13) . . . . ?
C6 C1 C2 C3 0(2) . . . . ?
C56 C38 C37 I4 -179.8(11) . . . . ?
C56 C38 C37 C96 2(2) . . . . ?
C101 C1R C2F I14 -180.0(12) . . . . ?
C101 C1R C2F C2X 1(2) . . . . ?
C128 C56 C38 F6 -179.4(13) . . . . ?
C128 C56 C38 C37 0(2) . . . . ?
C128 C89 C96 F4 178.4(13) . . . . ?
C128 C89 C96 C37 2(2) . . . . ?
C5 C6 C1 I2 -179.8(11) . . . . ?
C5 C6 C1 C2 0(2) . . . . ?
C1 C6 C5 I3 -180.0(11) . . . . ?
C1 C6 C5 C4 -1(2) . . . . ?
C38 C56 C128 F5 177.9(13) . . . . ?
C38 C56 C128 C89 -1(2) . . . . ?
C38 C37 C96 F4 -179.2(13) . . . . ?
C38 C37 C96 C89 -3(2) . . . . ?
C43 C41 C40 F10 -178.9(13) . . . . ?
C43 C41 C40 C39 2(2) . . . . ?
C43 C42 C44 F11 178.2(13) . . . . ?
C43 C42 C44 C39 -1(2) . . . . ?
C135 C105 C137 C138 0.9(18) . . . . ?
C135 C105 C137 C136 -178.3(14) . . . . ?
C135 C123 C124 C125 178.3(16) . . . . ?
C84 C85 C80 I19 178.5(11) . . . . ?
C84 C85 C80 C81 1(2) . . . . ?
C2 C3 C4 F1 179.7(12) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C129 C130 C133 C132 -177.1(13) . . . . ?
C129 C130 C133 C100 3(2) . . . . ?
C129 C130 C131 C103 176.8(14) . . . . ?
C129 C130 C131 C94 -7(3) . . . . ?
C64 C59 C60 C61 1.2(17) . . . . ?
C64 C59 C60 C104 178.1(15) . . . . ?
C64 C59 C58 C57 2(3) . . . . ?
C64 C63 C62 O8 -1(3) . . . . ?
C64 C67 C65 C66 1(3) . . . . ?
C91 C86 C87 F18 -177.9(13) . . . . ?
C91 C86 C87 C88 0(2) . . . . ?
C91 C93 C92 F17 178.7(13) . . . . ?
C91 C93 C92 C88 -4(2) . . . . ?
C83 C82 C81 F20 179.4(13) . . . . ?
C83 C82 C81 C80 2(2) . . . . ?
C83 C84 C85 F19 179.7(13) . . . . ?
C83 C84 C85 C80 0(2) . . . . ?
C87 C86 C91 F16 -179.7(12) . . . . ?
C87 C86 C91 C93 0(2) . . . . ?
C87 C88 C92 F17 -178.2(13) . . . . ?
C87 C88 C92 C93 5(2) . . . . ?
C4 C3 C2 F3 -178.6(12) . . . . ?
C4 C3 C2 C1 0(2) . . . . ?
C92 C88 C87 F18 175.6(12) . . . . ?
C92 C88 C87 C86 -3(2) . . . . ?
C92 C93 C91 F16 -178.5(13) . . . . ?
C92 C93 C91 C86 2(2) . . . . ?
C105 C135 C123 C138 -0.7(17) . . . . ?
C105 C135 C123 C124 179.3(14) . . . . ?
C105 C135 C134 O14 179.1(16) . . . . ?
C105 C137 C138 C123 -1.3(16) . . . . ?
C105 C137 C138 C127 -178.6(14) . . . . ?
C105 C137 C136 O13 176.0(16) . . . . ?
C13 C14 C15 C16 -1(3) . . . . ?
C13 C12 C10 C9 -1.4(17) . . . . ?
C13 C12 C10 C11 -175.9(15) . . . . ?
C13 C12 C18 C17 3(3) . . . . ?
C13 C8 C7 O1 2(3) . . . . ?
C50 C46 C45 O5 8(3) . . . . ?
C50 C49 C55 C54 -4(3) . . . . ?
C78 C73 C72 C71 175(2) . . . . ?
C78 C73 C74 C68 -178.5(15) . . . . ?
C78 C73 C74 C75 -0.8(17) . . . . ?
C78 C77 C75 C74 -2.3(19) . . . . ?
C78 C77 C75 C76 -178.9(15) . . . . ?
C137 C138 C123 C135 1.3(16) . . . . ?
C137 C138 C123 C124 -178.8(14) . . . . ?
C137 C138 C127 C126 -177.2(15) . . . . ?
C1R C101 C2B F15 -179.8(13) . . . . ?
C1R C101 C2B C1Q 1(2) . . . . ?
C1R C2F C2X F13 -177.9(13) . . . . ?
C1R C2F C2X C1Q -1(2) . . . . ?
C73 C78 C77 C75 2(2) . . . . ?
C73 C78 C79 O9 -1(3) . . . . ?
C73 C72 C71 C70 4(3) . . . . ?
C73 C74 C75 C77 1.9(18) . . . . ?
C73 C74 C75 C76 178.3(15) . . . . ?
C85 C84 C83 F21 177.7(13) . . . . ?
C85 C84 C83 C82 0(2) . . . . ?
C85 C80 C81 F20 -179.3(13) . . . . ?
C85 C80 C81 C82 -2(2) . . . . ?
C21 C22 C23 I9 177.3(12) . . . . ?
C21 C22 C23 C24 5(3) . . . . ?
C61 C60 C104 O7 177.5(18) . . . . ?
C61 C63 C62 O8 179.2(17) . . . . ?
C22 C21 C20 F7 -178.8(14) . . . . ?
C22 C21 C20 C19 1(3) . . . . ?
C22 C23 C24 F8 175.2(15) . . . . ?
C22 C23 C24 C19 -4(3) . . . . ?
C59 C64 C63 C61 -0.5(17) . . . . ?
C59 C64 C63 C62 179.8(15) . . . . ?
C59 C64 C67 C65 -4(3) . . . . ?
C59 C60 C104 O7 1(3) . . . . ?
C30 C29 C27 C28 179.2(15) . . . . ?
C77 C78 C73 C72 179.9(16) . . . . ?
C77 C78 C73 C74 -0.6(18) . . . . ?
C77 C78 C79 O9 -178.5(19) . . . . ?
C77 C75 C76 O10 177.5(17) . . . . ?
C60 C61 C63 C64 1.3(18) . . . . ?
C60 C61 C63 C62 -179.0(14) . . . . ?
C60 C59 C58 C57 -175.3(16) . . . . ?
C130 C129 C97 C98 2(3) . . . . ?
C130 C133 C100 C99 -4(3) . . . . ?
C130 C131 C94 O12 2(3) . . . . ?
C14 C13 C12 C10 179.3(15) . . . . ?
C14 C13 C12 C18 -3(3) . . . . ?
C14 C13 C8 C9 -177.9(15) . . . . ?
C14 C13 C8 C7 1(3) . . . . ?
C14 C15 C16 C17 3(3) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
C12 C13 C8 C9 1.7(17) . . . . ?
C12 C13 C8 C7 -179.5(16) . . . . ?
C12 C10 C9 C8 2.4(17) . . . . ?
C12 C10 C11 O2 -5(3) . . . . ?
C12 C18 C17 C16 0(4) . . . . ?
C138 C137 C136 O13 -3(3) . . . . ?
C138 C123 C124 C125 -2(3) . . . . ?
C40 C41 C43 F12 176.6(13) . . . . ?
C40 C41 C43 C42 -2(2) . . . . ?
C40 C39 C44 F11 -177.8(13) . . . . ?
C40 C39 C44 C42 1(2) . . . . ?
C72 C73 C74 C68 1(3) . . . . ?
C72 C73 C74 C75 178.7(15) . . . . ?
C72 C71 C70 C69 -1(3) . . . . ?
C132 C133 C100 C99 176.8(16) . . . . ?
C132 C103 C131 C130 0.2(18) . . . . ?
C132 C103 C131 C94 -176.0(15) . . . . ?
C10 C12 C18 C17 -178.9(17) . . . . ?
C10 C9 C8 C13 -2.6(18) . . . . ?
C10 C9 C8 C7 178.5(14) . . . . ?
C2B C101 C1R F14 -179.3(13) . . . . ?
C2B C101 C1R C2F -1(2) . . . . ?
C2B C1Q C2X F13 177.8(13) . . . . ?
C2B C1Q C2X C2F 1(2) . . . . ?
C58 C57 C66 C65 3(3) . . . . ?
C58 C59 C60 C61 178.7(15) . . . . ?
C58 C59 C60 C104 -4(3) . . . . ?
C9 C10 C11 O2 -178.8(16) . . . . ?
C9 C8 C7 O1 -179.8(16) . . . . ?
C123 C135 C105 C137 -0.1(18) . . . . ?
C123 C135 C134 O14 0(3) . . . . ?
C123 C138 C127 C126 6(3) . . . . ?
C120 C118 C117 C116 -175.5(16) . . . . ?
C120 C118 C117 C4G 1.0(17) . . . . ?
C120 C118 C119 O16 -178.3(17) . . . . ?
C120 C121 C122 O15 179.3(17) . . . . ?
C120 C121 C4G C117 0.8(16) . . . . ?
C120 C121 C4G C112 -178.9(15) . . . . ?
C133 C130 C131 C103 -0.1(17) . . . . ?
C133 C130 C131 C94 175.9(15) . . . . ?
C133 C132 C103 C131 -0.1(18) . . . . ?
C133 C132 C102 O11 0(3) . . . . ?
C133 C100 C99 C98 4(3) . . . . ?
C44 C42 C43 F12 -177.2(13) . . . . ?
C44 C42 C43 C41 1(2) . . . . ?
C44 C39 C40 F10 179.1(13) . . . . ?
C44 C39 C40 C41 -2(2) . . . . ?
C31 C33 C34 C35 1(3) . . . . ?
C31 C29 C27 C28 -2.2(18) . . . . ?
C31 C32 C25 C36 5(3) . . . . ?
C31 C32 C28 C27 -1.2(17) . . . . ?
C31 C32 C28 C26 -179.3(15) . . . . ?
C103 C132 C133 C130 0.1(17) . . . . ?
C103 C132 C133 C100 179.8(14) . . . . ?
C103 C132 C102 O11 -178.8(17) . . . . ?
C103 C131 C94 O12 177.3(18) . . . . ?
C33 C31 C29 C30 0(3) . . . . ?
C33 C31 C29 C27 -178.4(15) . . . . ?
C33 C31 C32 C25 -3(3) . . . . ?
C33 C31 C32 C28 179.7(14) . . . . ?
C33 C34 C35 C36 0(3) . . . . ?
C18 C12 C10 C9 -179.6(15) . . . . ?
C18 C12 C10 C11 6(3) . . . . ?
C18 C17 C16 C15 -3(4) . . . . ?
C29 C31 C33 C34 179.8(17) . . . . ?
C29 C31 C32 C25 177.6(16) . . . . ?
C29 C31 C32 C28 -0.1(17) . . . . ?
C29 C27 C28 C32 2.2(18) . . . . ?
C29 C27 C28 C26 -179.6(15) . . . . ?
C32 C31 C33 C34 0(3) . . . . ?
C32 C31 C29 C30 179.8(16) . . . . ?
C32 C31 C29 C27 1.4(18) . . . . ?
C32 C25 C36 C35 -4(3) . . . . ?
C34 C35 C36 C25 2(3) . . . . ?
C25 C32 C28 C27 -179.1(15) . . . . ?
C25 C32 C28 C26 3(3) . . . . ?
C47 C48 C46 C50 -2.9(17) . . . . ?
C47 C48 C46 C45 -176.9(15) . . . . ?
C47 C49 C55 C54 -178.2(18) . . . . ?
C48 C47 C95 O6 -178.8(18) . . . . ?
C48 C47 C49 C50 1.8(18) . . . . ?
C48 C47 C49 C55 176.9(16) . . . . ?
C48 C46 C45 O5 -179.6(18) . . . . ?
C2X C1Q C2B F15 179.9(13) . . . . ?
C2X C1Q C2B C101 0(2) . . . . ?
C136 C137 C138 C123 177.8(15) . . . . ?
C136 C137 C138 C127 0(3) . . . . ?
C8 C13 C14 C15 179.7(17) . . . . ?
C8 C13 C12 C10 -0.2(17) . . . . ?
C8 C13 C12 C18 178.0(16) . . . . ?
C63 C64 C59 C60 -0.4(16) . . . . ?
C63 C64 C59 C58 -177.8(15) . . . . ?
C63 C64 C67 C65 177.2(17) . . . . ?
C63 C61 C60 C59 -1.6(18) . . . . ?
C63 C61 C60 C104 -178.6(15) . . . . ?
C96 C89 C128 F5 -178.6(13) . . . . ?
C96 C89 C128 C56 0(2) . . . . ?
C20 C19 C24 F8 -177.7(14) . . . . ?
C20 C19 C24 C23 2(2) . . . . ?
C20 C21 C22 F9 179.0(14) . . . . ?
C20 C21 C22 C23 -3(2) . . . . ?
C118 C120 C121 C122 -179.2(15) . . . . ?
C118 C120 C121 C4G -0.2(18) . . . . ?
C118 C117 C116 C115 178.3(17) . . . . ?
C118 C117 C4G C112 178.6(15) . . . . ?
C118 C117 C4G C121 -1.1(16) . . . . ?
C79 C78 C73 C72 2(3) . . . . ?
C79 C78 C73 C74 -178.1(16) . . . . ?
C79 C78 C77 C75 179.4(16) . . . . ?
C108 C107 C106 F22 179.8(14) . . . . ?
C108 C107 C106 C111 -1(3) . . . . ?
C108 C109 C110 F24 -179.5(14) . . . . ?
C108 C109 C110 C111 -2(2) . . . . ?
C97 C129 C130 C133 -3(2) . . . . ?
C97 C129 C130 C131 -179.6(16) . . . . ?
C97 C98 C99 C100 -3(3) . . . . ?
C68 C74 C75 C77 179.6(15) . . . . ?
C68 C74 C75 C76 -4(3) . . . . ?
C68 C69 C70 C71 0(3) . . . . ?
C127 C138 C123 C135 178.4(15) . . . . ?
C127 C138 C123 C124 -2(3) . . . . ?
C127 C126 C139 C125 -1(3) . . . . ?
C74 C73 C72 C71 -4(3) . . . . ?
C74 C68 C69 C70 -1(3) . . . . ?
C74 C75 C76 O10 2(3) . . . . ?
C117 C118 C119 O16 1(3) . . . . ?
C117 C116 C115 C114 2(4) . . . . ?
C119 C118 C117 C116 5(3) . . . . ?
C119 C118 C117 C4G -178.7(16) . . . . ?
C67 C64 C59 C60 -179.2(15) . . . . ?
C67 C64 C59 C58 3(3) . . . . ?
C67 C64 C63 C61 178.3(15) . . . . ?
C67 C64 C63 C62 -1(3) . . . . ?
C67 C65 C66 C57 0(3) . . . . ?
C81 C82 C83 F21 -178.9(13) . . . . ?
C81 C82 C83 C84 -1(2) . . . . ?
C121 C120 C118 C117 -0.5(19) . . . . ?
C121 C120 C118 C119 179.2(15) . . . . ?
C106 C107 C108 F23 -176.7(14) . . . . ?
C106 C107 C108 C109 1(2) . . . . ?
C106 C111 C110 F24 179.3(14) . . . . ?
C106 C111 C110 C109 1(2) . . . . ?
C51 C50 C46 C48 178.5(15) . . . . ?
C51 C50 C46 C45 -8(3) . . . . ?
C51 C50 C49 C47 -177.8(16) . . . . ?
C51 C50 C49 C55 7(3) . . . . ?
C51 C52 C53 C54 7(4) . . . . ?
C131 C130 C133 C132 0.0(16) . . . . ?
C131 C130 C133 C100 -179.7(15) . . . . ?
C124 C125 C139 C126 4(3) . . . . ?
C99 C98 C97 C129 1(3) . . . . ?
C102 C132 C133 C130 -179.1(15) . . . . ?
C102 C132 C133 C100 1(3) . . . . ?
C102 C132 C103 C131 179.1(15) . . . . ?
C24 C19 C20 F7 179.7(13) . . . . ?
C24 C19 C20 C21 0(2) . . . . ?
C11 C10 C9 C8 177.5(14) . . . . ?
C139 C126 C127 C138 -5(3) . . . . ?
C139 C125 C124 C123 -1(3) . . . . ?
C110 C109 C108 F23 178.2(14) . . . . ?
C110 C109 C108 C107 0(2) . . . . ?
C110 C111 C106 F22 178.9(13) . . . . ?
C110 C111 C106 C107 0(2) . . . . ?
C95 C47 C48 C46 -177.0(15) . . . . ?
C95 C47 C49 C50 179.4(16) . . . . ?
C95 C47 C49 C55 -6(3) . . . . ?
C46 C50 C51 C52 179.6(18) . . . . ?
C46 C50 C49 C47 -3.7(17) . . . . ?
C46 C50 C49 C55 -178.8(16) . . . . ?
C49 C50 C51 C52 -7(3) . . . . ?
C49 C50 C46 C48 4.0(17) . . . . ?
C49 C50 C46 C45 177.3(17) . . . . ?
C49 C47 C48 C46 0.6(18) . . . . ?
C49 C47 C95 O6 4(3) . . . . ?
C116 C117 C4G C112 -5(3) . . . . ?
C116 C117 C4G C121 175.3(15) . . . . ?
C122 C121 C4G C117 179.8(14) . . . . ?
C122 C121 C4G C112 0(2) . . . . ?
C66 C57 C58 C59 -5(3) . . . . ?
C134 C135 C105 C137 -179.0(14) . . . . ?
C134 C135 C123 C138 178.1(15) . . . . ?
C134 C135 C123 C124 -2(3) . . . . ?
C69 C68 C74 C73 1(3) . . . . ?
C69 C68 C74 C75 -175.9(17) . . . . ?
C4G C117 C116 C115 3(3) . . . . ?
C4G C112 C113 C114 1(3) . . . . ?
C4G C121 C122 O15 1(3) . . . . ?
C28 C32 C25 C36 -178.0(16) . . . . ?
C113 C112 C4G C117 2(3) . . . . ?
C113 C112 C4G C121 -178.0(16) . . . . ?
C113 C114 C115 C116 -2(4) . . . . ?
C55 C54 C53 C52 -8(4) . . . . ?
C53 C52 C51 C50 1(3) . . . . ?
C53 C54 C55 C49 4(3) . . . . ?
C115 C114 C113 C112 -1(4) . . . . ?
