#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:44:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180153 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/49/7104924.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_7104924
loop_
_publ_author_name
'Koide, Taro'
'Youfu, Katsuyuki'
'Saito, Shohei'
'Osuka, Atsuhiro'
_publ_section_title
;
 Multiple conformational changes of beta-tetraphenyl
 meso-hexakis(pentafluorophenyl) substituted [26] and
 [28]hexaphyrins(1.1.1.1.1.1).
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6047
_journal_page_last               6049
_journal_paper_doi               10.1039/b910167e
_journal_year                    2009
_chemical_formula_moiety
'C90 H34 F30 N6, 2(C2 H F3 O2), 2(C2 F3 O2), 3(C H2 Cl2) '
_chemical_formula_sum            'C101 H42 Cl6 F42 N6 O8'
_chemical_formula_weight         2478.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.059(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8248(14)
_cell_length_b                   21.260(2)
_cell_length_c                   34.396(4)
_cell_measurement_reflns_used    5339
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.04
_cell_measurement_theta_min      2.26
_cell_volume                     9953.8(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            60223
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.9693
_exptl_absorpt_correction_T_min  0.8849
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4936
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.978
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1468
_refine_ls_number_reflns         22188
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1244P)²+23.6299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2445
_reflns_number_gt                13754
_reflns_number_total             22188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910167e.txt
_cod_data_source_block           4-TFA2-B
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7104924
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6690(3) 0.67594(18) 0.24345(11) 0.0161(7) Uani 1 1 d . . .
C2 C 0.7731(3) 0.68563(18) 0.24720(12) 0.0188(8) Uani 1 1 d . . .
C3 C 0.8040(3) 0.65464(19) 0.21614(12) 0.0193(8) Uani 1 1 d . . .
C4 C 0.7197(3) 0.62312(19) 0.19375(12) 0.0180(8) Uani 1 1 d . . .
C5 C 0.7164(3) 0.57853(18) 0.16335(12) 0.0183(8) Uani 1 1 d . . .
C6 C 0.6310(3) 0.55525(18) 0.13988(12) 0.0186(8) Uani 1 1 d . . .
C7 C 0.6183(3) 0.49528(19) 0.12108(13) 0.0225(9) Uani 1 1 d . . .
H7 H 0.6687 0.4655 0.1196 0.027 Uiso 1 1 calc R . .
C8 C 0.5214(3) 0.48828(19) 0.10567(12) 0.0217(8) Uani 1 1 d . . .
H8 H 0.4920 0.4520 0.0925 0.026 Uiso 1 1 calc R . .
C9 C 0.4716(3) 0.54475(18) 0.11272(11) 0.0174(8) Uani 1 1 d . . .
C10 C 0.3717(3) 0.55747(18) 0.10085(11) 0.0173(8) Uani 1 1 d . . .
C11 C 0.3229(3) 0.61528(18) 0.10161(12) 0.0171(8) Uani 1 1 d . . .
C12 C 0.2203(3) 0.62323(19) 0.10024(13) 0.0212(8) Uani 1 1 d . . .
H12 H 0.1738 0.5903 0.1002 0.025 Uiso 1 1 calc R . .
C13 C 0.1998(3) 0.68600(19) 0.09902(12) 0.0202(8) Uani 1 1 d . . .
H13 H 0.1371 0.7045 0.0987 0.024 Uiso 1 1 calc R . .
C14 C 0.2890(3) 0.71894(18) 0.09825(11) 0.0173(8) Uani 1 1 d . . .
C15 C 0.2993(3) 0.78280(18) 0.08854(11) 0.0163(8) Uani 1 1 d . . .
C16 C 0.2310(3) 0.82737(18) 0.09751(11) 0.0162(8) Uani 1 1 d . . .
C17 C 0.1987(3) 0.88579(17) 0.07971(11) 0.0159(7) Uani 1 1 d . . .
C18 C 0.1287(3) 0.91018(18) 0.09993(11) 0.0162(8) Uani 1 1 d . . .
C19 C 0.1194(3) 0.86871(17) 0.13122(11) 0.0156(7) Uani 1 1 d . . .
C20 C 0.0630(3) 0.87356(18) 0.16187(12) 0.0166(8) Uani 1 1 d . . .
C21 C 0.0886(3) 0.84335(18) 0.19795(12) 0.0185(8) Uani 1 1 d . . .
C22 C 0.0337(3) 0.8327(2) 0.22869(13) 0.0245(9) Uani 1 1 d . . .
H22 H -0.0328 0.8446 0.2281 0.029 Uiso 1 1 calc R . .
C23 C 0.0920(3) 0.8026(2) 0.25905(13) 0.0245(9) Uani 1 1 d . . .
H23 H 0.0734 0.7904 0.2833 0.029 Uiso 1 1 calc R . .
C24 C 0.1857(3) 0.79256(19) 0.24832(12) 0.0205(8) Uani 1 1 d . . .
C25 C 0.2697(3) 0.76393(19) 0.26977(12) 0.0193(8) Uani 1 1 d . . .
C26 C 0.3508(3) 0.74554(19) 0.25284(12) 0.0190(8) Uani 1 1 d . . .
C27 C 0.3671(3) 0.7443(2) 0.21271(12) 0.0246(9) Uani 1 1 d . . .
H27 H 0.3203 0.7559 0.1902 0.030 Uiso 1 1 calc R . .
C28 C 0.4595(3) 0.72407(19) 0.21199(12) 0.0216(8) Uani 1 1 d . . .
H28 H 0.4887 0.7187 0.1892 0.026 Uiso 1 1 calc R . .
C29 C 0.5049(3) 0.71231(18) 0.25167(12) 0.0177(8) Uani 1 1 d . . .
C30 C 0.6043(3) 0.69978(17) 0.26725(11) 0.0164(8) Uani 1 1 d . . .
C31 C 0.8111(3) 0.54907(19) 0.15716(12) 0.0214(8) Uani 1 1 d . . .
C32 C 0.8678(3) 0.5132(2) 0.18602(13) 0.0280(10) Uani 1 1 d . . .
C33 C 0.9574(3) 0.4887(2) 0.18141(14) 0.0335(11) Uani 1 1 d . . .
C34 C 0.9919(3) 0.5001(2) 0.14716(14) 0.0306(10) Uani 1 1 d . . .
C35 C 0.9385(3) 0.5354(2) 0.11792(13) 0.0294(10) Uani 1 1 d . . .
C36 C 0.8479(3) 0.5588(2) 0.12269(13) 0.0262(9) Uani 1 1 d . . .
C37 C 0.3059(3) 0.50567(18) 0.08338(12) 0.0191(8) Uani 1 1 d . . .
C38 C 0.2804(3) 0.45513(19) 0.10483(13) 0.0231(9) Uani 1 1 d . . .
C39 C 0.2128(3) 0.4104(2) 0.08760(15) 0.0305(10) Uani 1 1 d . . .
C40 C 0.1691(4) 0.4160(2) 0.04953(16) 0.0379(12) Uani 1 1 d . . .
C41 C 0.1913(4) 0.4657(2) 0.02699(16) 0.0410(12) Uani 1 1 d . . .
C42 C 0.2597(3) 0.5101(2) 0.04402(14) 0.0274(9) Uani 1 1 d . . .
C43 C 0.3787(3) 0.80070(18) 0.06733(12) 0.0169(8) Uani 1 1 d . . .
C44 C 0.4375(3) 0.85350(18) 0.07786(12) 0.0188(8) Uani 1 1 d . . .
C45 C 0.5088(3) 0.8718(2) 0.05674(14) 0.0258(9) Uani 1 1 d . . .
C46 C 0.5265(3) 0.8362(2) 0.02534(13) 0.0256(9) Uani 1 1 d . . .
C47 C 0.4701(3) 0.7836(2) 0.01400(12) 0.0227(9) Uani 1 1 d . . .
C48 C 0.3964(3) 0.76750(18) 0.03458(12) 0.0188(8) Uani 1 1 d . . .
C49 C -0.0274(3) 0.91210(19) 0.15503(12) 0.0207(8) Uani 1 1 d . . .
C50 C -0.0430(3) 0.9619(2) 0.17857(16) 0.0331(11) Uani 1 1 d . . .
C51 C -0.1276(5) 0.9983(3) 0.1694(2) 0.0561(17) Uani 1 1 d U . .
C52 C -0.1959(4) 0.9835(3) 0.1359(2) 0.0613(19) Uani 1 1 d U . .
C53 C -0.1824(3) 0.9349(3) 0.11271(19) 0.0514(16) Uani 1 1 d U . .
C54 C -0.1000(3) 0.8992(3) 0.12219(15) 0.0347(12) Uani 1 1 d . . .
F16 F 0.0264(2) 0.97859(14) 0.20876(9) 0.0461(8) Uani 1 1 d . . .
F17 F -0.1383(4) 1.04726(18) 0.19277(17) 0.0924(15) Uani 1 1 d U . .
F18 F -0.2761(3) 1.0209(2) 0.12814(17) 0.1037(18) Uani 1 1 d U . .
F19 F -0.2483(2) 0.9212(2) 0.08088(13) 0.0875(15) Uani 1 1 d U . .
F20 F -0.0897(2) 0.85041(17) 0.09871(9) 0.0496(8) Uani 1 1 d . . .
C56 C 0.3335(3) 0.7945(2) 0.34002(13) 0.0244(9) Uani 1 1 d . . .
C57 C 0.3396(3) 0.7888(2) 0.38024(13) 0.0269(9) Uani 1 1 d . . .
C58 C 0.2850(3) 0.7432(2) 0.39501(12) 0.0254(9) Uani 1 1 d . . .
C59 C 0.2259(3) 0.7042(2) 0.36936(12) 0.0217(8) Uani 1 1 d . . .
C60 C 0.2214(3) 0.7109(2) 0.32915(12) 0.0211(8) Uani 1 1 d . . .
C61 C 0.6386(3) 0.71238(18) 0.30977(12) 0.0174(8) Uani 1 1 d . . .
C62 C 0.6157(3) 0.76931(19) 0.32683(12) 0.0203(8) Uani 1 1 d . . .
C63 C 0.6355(3) 0.7787(2) 0.36696(14) 0.0269(9) Uani 1 1 d . . .
C64 C 0.6838(3) 0.7328(2) 0.39124(13) 0.0303(10) Uani 1 1 d . . .
C65 C 0.7118(3) 0.6777(2) 0.37536(13) 0.0266(9) Uani 1 1 d . . .
C66 C 0.6881(3) 0.66807(19) 0.33528(12) 0.0206(8) Uani 1 1 d . . .
C67 C 0.8311(3) 0.7277(2) 0.27693(12) 0.0206(8) Uani 1 1 d . . .
C68 C 0.9038(3) 0.7037(2) 0.30658(12) 0.0231(9) Uani 1 1 d . . .
H68 H 0.9193 0.6601 0.3070 0.028 Uiso 1 1 calc R . .
C69 C 0.9535(3) 0.7431(2) 0.33542(13) 0.0283(10) Uani 1 1 d . . .
H69 H 1.0023 0.7264 0.3557 0.034 Uiso 1 1 calc R . .
C70 C 0.9326(3) 0.8061(2) 0.33488(14) 0.0300(10) Uani 1 1 d . . .
H70 H 0.9675 0.8328 0.3546 0.036 Uiso 1 1 calc R . .
C71 C 0.8609(3) 0.8311(2) 0.30574(14) 0.0297(10) Uani 1 1 d . . .
H71 H 0.8467 0.8748 0.3054 0.036 Uiso 1 1 calc R . .
C72 C 0.8098(3) 0.7915(2) 0.27690(13) 0.0238(9) Uani 1 1 d . . .
H72 H 0.7600 0.8083 0.2571 0.029 Uiso 1 1 calc R . .
C73 C 0.9022(3) 0.6600(2) 0.20488(12) 0.0227(9) Uani 1 1 d . . .
C74 C 0.9846(3) 0.6352(2) 0.22879(14) 0.0289(10) Uani 1 1 d . . .
H74 H 0.9783 0.6149 0.2528 0.035 Uiso 1 1 calc R . .
C75 C 1.0764(3) 0.6401(3) 0.21765(14) 0.0345(11) Uani 1 1 d . . .
H75 H 1.1327 0.6226 0.2339 0.041 Uiso 1 1 calc R . .
C76 C 1.0856(3) 0.6706(2) 0.18270(14) 0.0342(11) Uani 1 1 d . . .
H76 H 1.1482 0.6738 0.1750 0.041 Uiso 1 1 calc R . .
C77 C 1.0045(3) 0.6961(2) 0.15933(14) 0.0312(10) Uani 1 1 d . . .
H77 H 1.0112 0.7177 0.1358 0.037 Uiso 1 1 calc R . .
C78 C 0.9128(3) 0.6904(2) 0.17004(13) 0.0256(9) Uani 1 1 d . . .
H78 H 0.8567 0.7074 0.1535 0.031 Uiso 1 1 calc R . .
C79 C 0.2331(3) 0.91456(18) 0.04555(12) 0.0176(8) Uani 1 1 d . . .
C80 C 0.2344(3) 0.88010(19) 0.01094(12) 0.0194(8) Uani 1 1 d . . .
H80 H 0.2078 0.8388 0.0086 0.023 Uiso 1 1 calc R . .
C81 C 0.2737(3) 0.9054(2) -0.01983(12) 0.0243(9) Uani 1 1 d . . .
H81 H 0.2755 0.8812 -0.0429 0.029 Uiso 1 1 calc R . .
C82 C 0.3106(3) 0.9663(2) -0.01700(13) 0.0269(9) Uani 1 1 d . . .
H82 H 0.3381 0.9837 -0.0381 0.032 Uiso 1 1 calc R . .
C83 C 0.3071(3) 1.0017(2) 0.01664(14) 0.0285(10) Uani 1 1 d . . .
H83 H 0.3312 1.0437 0.0183 0.034 Uiso 1 1 calc R . .
C84 C 0.2688(3) 0.97619(19) 0.04774(13) 0.0224(9) Uani 1 1 d . . .
H84 H 0.2668 1.0007 0.0707 0.027 Uiso 1 1 calc R . .
C85 C 0.0741(3) 0.97048(18) 0.09039(11) 0.0165(8) Uani 1 1 d . . .
C86 C 0.0080(3) 0.97450(19) 0.05476(12) 0.0208(8) Uani 1 1 d . . .
H86 H -0.0019 0.9396 0.0373 0.025 Uiso 1 1 calc R . .
C87 C -0.0431(3) 1.0303(2) 0.04520(13) 0.0251(9) Uani 1 1 d . . .
H87 H -0.0881 1.0335 0.0210 0.030 Uiso 1 1 calc R . .
C88 C -0.0290(3) 1.0811(2) 0.07039(13) 0.0255(9) Uani 1 1 d . . .
H88 H -0.0646 1.1189 0.0637 0.031 Uiso 1 1 calc R . .
C89 C 0.0373(3) 1.0769(2) 0.10557(14) 0.0262(9) Uani 1 1 d . . .
H89 H 0.0473 1.1120 0.1229 0.031 Uiso 1 1 calc R . .
C90 C 0.0889(3) 1.02170(19) 0.11551(13) 0.0225(9) Uani 1 1 d . . .
H90 H 0.1344 1.0190 0.1396 0.027 Uiso 1 1 calc R . .
C91 C 0.5706(5) 0.6037(3) -0.00102(18) 0.0475(14) Uani 1 1 d . . .
C92 C 0.5762(4) 0.6460(2) 0.03535(16) 0.0358(11) Uani 1 1 d . . .
C93 C 0.3421(4) 0.5441(3) 0.2454(2) 0.0510(15) Uani 1 1 d . . .
C94 C 0.4473(3) 0.5642(2) 0.24158(14) 0.0284(10) Uani 1 1 d . . .
C95 C 0.4858(3) 0.6004(2) 0.40607(15) 0.0314(10) Uani 1 1 d . . .
C96 C 0.4732(3) 0.6096(2) 0.36114(13) 0.0241(9) Uani 1 1 d . . .
C99 C 0.3088(5) 0.5236(3) 0.72187(18) 0.0522(15) Uani 1 1 d . . .
H99A H 0.3379 0.4810 0.7223 0.063 Uiso 1 1 calc R . .
H99B H 0.2371 0.5189 0.7206 0.063 Uiso 1 1 calc R . .
C100 C 0.1545(6) 0.2667(3) 0.4766(2) 0.0681(19) Uani 1 1 d . . .
H10A H 0.1904 0.2846 0.4566 0.082 Uiso 1 1 calc R . .
H10B H 0.2016 0.2407 0.4948 0.082 Uiso 1 1 calc R . .
C101 C 0.1370(6) 0.6571(4) 0.9602(2) 0.087(3) Uani 1 1 d . . .
H10C H 0.1020 0.6302 0.9767 0.104 Uiso 1 1 calc R . .
H10D H 0.2033 0.6663 0.9752 0.104 Uiso 1 1 calc R . .
Cl1 Cl 0.33117(11) 0.56417(8) 0.67999(5) 0.0535(4) Uani 1 1 d . . .
Cl2 Cl 0.35995(16) 0.56439(9) 0.76558(6) 0.0754(5) Uani 1 1 d . . .
Cl3 Cl 0.1158(2) 0.32937(12) 0.50375(7) 0.1069(9) Uani 1 1 d . . .
Cl4 Cl 0.0638(3) 0.21884(16) 0.45297(8) 0.1339(13) Uani 1 1 d . . .
Cl5 Cl 0.07366(16) 0.72555(11) 0.94880(8) 0.0912(7) Uani 1 1 d . . .
Cl6 Cl 0.14744(16) 0.61557(9) 0.91339(8) 0.0978(8) Uani 1 1 d . . .
F1 F 0.8379(2) 0.50313(17) 0.22037(9) 0.0517(9) Uani 1 1 d . . .
F2 F 1.0117(3) 0.45519(19) 0.21051(10) 0.0644(11) Uani 1 1 d . . .
F3 F 1.08008(19) 0.47740(15) 0.14265(9) 0.0434(7) Uani 1 1 d . . .
F4 F 0.9748(2) 0.54757(18) 0.08519(9) 0.0501(8) Uani 1 1 d . . .
F5 F 0.7986(2) 0.59434(17) 0.09420(8) 0.0468(8) Uani 1 1 d . . .
F6 F 0.3187(2) 0.44954(12) 0.14294(8) 0.0343(6) Uani 1 1 d . . .
F7 F 0.1890(2) 0.36234(13) 0.10945(10) 0.0418(7) Uani 1 1 d . . .
F8 F 0.1040(3) 0.37300(16) 0.03316(12) 0.0632(10) Uani 1 1 d . . .
F9 F 0.1488(3) 0.47186(18) -0.01086(11) 0.0705(12) Uani 1 1 d . . .
F10 F 0.2799(2) 0.55811(13) 0.02190(8) 0.0394(7) Uani 1 1 d . . .
F11 F 0.42512(17) 0.88799(11) 0.10909(7) 0.0270(5) Uani 1 1 d . . .
F12 F 0.56135(18) 0.92372(12) 0.06692(9) 0.0352(6) Uani 1 1 d . . .
F13 F 0.59840(18) 0.85229(14) 0.00589(9) 0.0377(7) Uani 1 1 d . . .
F14 F 0.48593(18) 0.74938(13) -0.01699(7) 0.0304(6) Uani 1 1 d . . .
F15 F 0.33767(17) 0.71918(11) 0.02070(7) 0.0231(5) Uani 1 1 d . . .
F21 F 0.3881(2) 0.83979(13) 0.32710(8) 0.0380(7) Uani 1 1 d . . .
F22 F 0.3973(2) 0.82704(15) 0.40521(8) 0.0424(7) Uani 1 1 d . . .
F23 F 0.28975(19) 0.73709(13) 0.43388(7) 0.0331(6) Uani 1 1 d . . .
F24 F 0.17286(19) 0.65947(12) 0.38349(8) 0.0319(6) Uani 1 1 d . . .
F25 F 0.16154(18) 0.67240(12) 0.30506(7) 0.0281(6) Uani 1 1 d . . .
F26 F 0.57575(18) 0.81615(11) 0.30415(8) 0.0279(6) Uani 1 1 d . . .
F27 F 0.60902(19) 0.83231(13) 0.38265(8) 0.0354(6) Uani 1 1 d . . .
F28 F 0.7041(2) 0.74282(16) 0.43037(8) 0.0462(8) Uani 1 1 d . . .
F29 F 0.7586(2) 0.63330(15) 0.39895(8) 0.0404(7) Uani 1 1 d . . .
F30 F 0.71336(17) 0.61256(11) 0.32120(7) 0.0259(5) Uani 1 1 d . . .
F31 F 0.6151(3) 0.62763(17) -0.02906(10) 0.0649(11) Uani 1 1 d . . .
F32 F 0.4788(3) 0.5924(2) -0.01785(13) 0.0853(14) Uani 1 1 d . . .
F33 F 0.6123(4) 0.54824(17) 0.00941(13) 0.0860(15) Uani 1 1 d . . .
F34 F 0.3056(2) 0.5856(2) 0.26900(12) 0.0798(13) Uani 1 1 d . . .
F35 F 0.3409(4) 0.4912(3) 0.2634(3) 0.147(3) Uani 1 1 d . . .
F36 F 0.2801(2) 0.5435(3) 0.21242(13) 0.0861(15) Uani 1 1 d . . .
F37 F 0.5737(3) 0.6199(2) 0.42268(10) 0.0796(14) Uani 1 1 d . . .
F38 F 0.4784(3) 0.54259(16) 0.41730(11) 0.0633(10) Uani 1 1 d . . .
F39 F 0.4218(3) 0.6336(2) 0.42117(10) 0.0848(16) Uani 1 1 d . . .
N1 N 0.6403(2) 0.63911(15) 0.21083(10) 0.0175(7) Uani 1 1 d . . .
H1 H 0.5794 0.6273 0.2020 0.021 Uiso 1 1 calc R . .
N2 N 0.5411(2) 0.58399(16) 0.13360(10) 0.0185(7) Uani 1 1 d . . .
H2 H 0.5294 0.6220 0.1417 0.022 Uiso 1 1 calc R . .
N3 N 0.3622(2) 0.67455(14) 0.10135(9) 0.0158(6) Uani 1 1 d . . .
H3 H 0.4252 0.6829 0.1029 0.019 Uiso 1 1 calc R . .
N4 N 0.1808(2) 0.81891(15) 0.12846(10) 0.0171(7) Uani 1 1 d . . .
H4 H 0.1873 0.7860 0.1443 0.021 Uiso 1 1 calc R . .
N5 N 0.1809(2) 0.81695(16) 0.21082(10) 0.0193(7) Uani 1 1 d . . .
H5 H 0.2289 0.8160 0.1971 0.023 Uiso 1 1 calc R . .
N6 N 0.4362(2) 0.72375(15) 0.27495(10) 0.0178(7) Uani 1 1 d . . .
H6 H 0.4456 0.7179 0.3007 0.021 Uiso 1 1 calc R . .
O1 O 0.5084(2) 0.64481(16) 0.05316(10) 0.0351(8) Uani 1 1 d . . .
O2 O 0.6553(3) 0.6779(2) 0.04236(11) 0.0480(10) Uani 1 1 d . . .
H2A H 0.6551 0.7004 0.0624 0.072 Uiso 1 1 calc R . .
O3 O 0.5069(2) 0.56819(15) 0.27348(10) 0.0305(7) Uani 1 1 d . . .
O4 O 0.4620(2) 0.57581(16) 0.20819(10) 0.0317(7) Uani 1 1 d . . .
O5 O 0.4917(3) 0.55939(15) 0.34341(11) 0.0396(8) Uani 1 1 d . . .
H5A H 0.4840 0.5662 0.3190 0.059 Uiso 1 1 calc R . .
O6 O 0.4512(2) 0.66151(14) 0.34809(9) 0.0265(7) Uani 1 1 d . . .
C55 C 0.2743(3) 0.75654(19) 0.31317(12) 0.0194(8) Uani 1 1 d . . .
O7 O 0.5580(2) 0.72241(14) 0.13324(9) 0.0251(6) Uani 1 1 d . . .
F42 F 0.6384(2) 0.86281(13) 0.14057(9) 0.0458(8) Uani 1 1 d . . .
F40 F 0.6255(3) 0.80471(15) 0.18983(9) 0.0498(8) Uani 1 1 d . . .
F41 F 0.7612(2) 0.80874(15) 0.16897(11) 0.0521(9) Uani 1 1 d . . .
O8 O 0.6827(2) 0.7469(2) 0.10184(11) 0.0443(9) Uani 1 1 d . . .
C97 C 0.6307(3) 0.7526(2) 0.12823(12) 0.0240(9) Uani 1 1 d . . .
C98 C 0.6643(3) 0.8073(2) 0.15694(14) 0.0294(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 C1 C30 124.0(3) . . ?
N1 C1 C2 107.3(3) . . ?
C30 C1 C2 128.6(4) . . ?
C3 C2 C1 107.5(3) . . ?
C3 C2 C67 128.0(3) . . ?
C1 C2 C67 124.1(4) . . ?
C2 C3 C4 107.7(3) . . ?
C2 C3 C73 125.9(4) . . ?
C4 C3 C73 126.0(4) . . ?
N1 C4 C5 124.1(3) . . ?
N1 C4 C3 106.7(3) . . ?
C5 C4 C3 128.8(3) . . ?
C6 C5 C4 125.5(3) . . ?
C6 C5 C31 116.1(3) . . ?
C4 C5 C31 118.2(3) . . ?
N2 C6 C5 125.8(4) . . ?
N2 C6 C7 106.9(3) . . ?
C5 C6 C7 127.0(4) . . ?
C8 C7 C6 108.0(3) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
C7 C8 C9 108.3(4) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
N2 C9 C10 126.9(4) . . ?
N2 C9 C8 106.6(3) . . ?
C10 C9 C8 126.6(4) . . ?
C9 C10 C11 128.2(4) . . ?
C9 C10 C37 118.6(3) . . ?
C11 C10 C37 113.2(3) . . ?
N3 C11 C10 127.6(3) . . ?
N3 C11 C12 106.6(3) . . ?
C10 C11 C12 125.7(3) . . ?
C13 C12 C11 108.6(3) . . ?
C13 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
C12 C13 C14 107.8(3) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 H13 126.1 . . ?
N3 C14 C15 125.1(3) . . ?
N3 C14 C13 106.8(3) . . ?
C15 C14 C13 127.0(3) . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 C43 121.4(3) . . ?
C14 C15 C43 118.8(3) . . ?
N4 C16 C15 121.8(3) . . ?
N4 C16 C17 106.5(3) . . ?
C15 C16 C17 131.7(4) . . ?
C18 C17 C16 107.7(3) . . ?
C18 C17 C79 126.5(3) . . ?
C16 C17 C79 125.8(3) . . ?
C17 C18 C19 108.2(3) . . ?
C17 C18 C85 125.4(3) . . ?
C19 C18 C85 126.3(3) . . ?
N4 C19 C18 106.8(3) . . ?
N4 C19 C20 122.3(3) . . ?
C18 C19 C20 130.8(3) . . ?
C21 C20 C19 122.9(3) . . ?
C21 C20 C49 118.3(3) . . ?
C19 C20 C49 118.7(3) . . ?
C20 C21 N5 123.1(3) . . ?
C20 C21 C22 130.8(4) . . ?
N5 C21 C22 106.1(3) . . ?
C23 C22 C21 108.8(4) . . ?
C23 C22 H22 125.6 . . ?
C21 C22 H22 125.6 . . ?
C22 C23 C24 108.4(4) . . ?
C22 C23 H23 125.8 . . ?
C24 C23 H23 125.8 . . ?
N5 C24 C25 123.7(4) . . ?
N5 C24 C23 106.7(3) . . ?
C25 C24 C23 129.5(4) . . ?
C24 C25 C26 123.4(4) . . ?
C24 C25 C55 117.3(3) . . ?
C26 C25 C55 119.2(3) . . ?
N6 C26 C25 122.4(4) . . ?
N6 C26 C27 105.3(3) . . ?
C25 C26 C27 132.3(4) . . ?
C28 C27 C26 109.3(4) . . ?
C28 C27 H27 125.4 . . ?
C26 C27 H27 125.4 . . ?
C27 C28 C29 107.4(4) . . ?
C27 C28 H28 126.3 . . ?
C29 C28 H28 126.3 . . ?
N6 C29 C30 122.8(4) . . ?
N6 C29 C28 107.2(3) . . ?
C30 C29 C28 129.5(4) . . ?
C1 C30 C29 121.5(4) . . ?
C1 C30 C61 120.8(3) . . ?
C29 C30 C61 117.7(3) . . ?
C32 C31 C36 116.8(4) . . ?
C32 C31 C5 121.9(4) . . ?
C36 C31 C5 121.3(4) . . ?
F1 C32 C33 117.7(4) . . ?
F1 C32 C31 120.0(4) . . ?
C33 C32 C31 122.3(4) . . ?
F2 C33 C34 120.1(4) . . ?
F2 C33 C32 120.7(4) . . ?
C34 C33 C32 119.2(4) . . ?
F3 C34 C35 119.8(4) . . ?
F3 C34 C33 119.7(4) . . ?
C35 C34 C33 120.5(4) . . ?
F4 C35 C34 119.6(4) . . ?
F4 C35 C36 120.7(4) . . ?
C34 C35 C36 119.7(4) . . ?
F5 C36 C35 118.4(4) . . ?
F5 C36 C31 119.9(4) . . ?
C35 C36 C31 121.5(4) . . ?
C38 C37 C42 116.9(4) . . ?
C38 C37 C10 123.7(4) . . ?
C42 C37 C10 119.1(4) . . ?
F6 C38 C37 120.0(4) . . ?
F6 C38 C39 118.7(4) . . ?
C37 C38 C39 121.3(4) . . ?
F7 C39 C40 119.9(4) . . ?
F7 C39 C38 119.6(4) . . ?
C40 C39 C38 120.5(4) . . ?
F8 C40 C39 120.3(5) . . ?
F8 C40 C41 119.2(5) . . ?
C39 C40 C41 120.5(4) . . ?
F9 C41 C40 121.3(4) . . ?
F9 C41 C42 119.7(5) . . ?
C40 C41 C42 119.1(5) . . ?
F10 C42 C41 118.3(4) . . ?
F10 C42 C37 119.9(4) . . ?
C41 C42 C37 121.7(4) . . ?
C48 C43 C44 116.2(4) . . ?
C48 C43 C15 121.6(3) . . ?
C44 C43 C15 122.1(4) . . ?
F11 C44 C45 118.2(4) . . ?
F11 C44 C43 119.9(4) . . ?
C45 C44 C43 121.9(4) . . ?
F12 C45 C46 119.9(4) . . ?
F12 C45 C44 120.1(4) . . ?
C46 C45 C44 120.0(4) . . ?
F13 C46 C45 120.2(4) . . ?
F13 C46 C47 119.9(4) . . ?
C45 C46 C47 119.9(4) . . ?
F14 C47 C46 120.1(4) . . ?
F14 C47 C48 120.7(4) . . ?
C46 C47 C48 119.1(4) . . ?
F15 C48 C47 117.5(4) . . ?
F15 C48 C43 119.7(3) . . ?
C47 C48 C43 122.8(4) . . ?
C50 C49 C54 117.5(4) . . ?
C50 C49 C20 123.3(4) . . ?
C54 C49 C20 119.1(4) . . ?
F16 C50 C49 119.9(4) . . ?
F16 C50 C51 119.4(5) . . ?
C49 C50 C51 120.5(5) . . ?
F17 C51 C50 118.2(7) . . ?
F17 C51 C52 122.8(6) . . ?
C50 C51 C52 118.9(6) . . ?
C53 C52 F18 122.1(7) . . ?
C53 C52 C51 121.5(5) . . ?
F18 C52 C51 116.4(7) . . ?
F19 C53 C52 120.9(5) . . ?
F19 C53 C54 120.1(7) . . ?
C52 C53 C54 119.1(6) . . ?
F20 C54 C53 117.4(5) . . ?
F20 C54 C49 120.1(4) . . ?
C53 C54 C49 122.4(6) . . ?
F21 C56 C57 117.1(4) . . ?
F21 C56 C55 119.8(4) . . ?
C57 C56 C55 123.1(4) . . ?
F22 C57 C56 121.1(4) . . ?
F22 C57 C58 119.5(4) . . ?
C56 C57 C58 119.4(4) . . ?
F23 C58 C59 120.4(4) . . ?
F23 C58 C57 120.2(4) . . ?
C59 C58 C57 119.4(4) . . ?
F24 C59 C58 119.8(4) . . ?
F24 C59 C60 120.2(4) . . ?
C58 C59 C60 120.0(4) . . ?
F25 C60 C59 118.1(4) . . ?
F25 C60 C55 119.6(4) . . ?
C59 C60 C55 122.3(4) . . ?
C66 C61 C62 116.4(4) . . ?
C66 C61 C30 122.7(4) . . ?
C62 C61 C30 120.8(4) . . ?
F26 C62 C63 118.1(4) . . ?
F26 C62 C61 120.2(4) . . ?
C63 C62 C61 121.7(4) . . ?
F27 C63 C62 120.5(4) . . ?
F27 C63 C64 119.7(4) . . ?
C62 C63 C64 119.8(4) . . ?
F28 C64 C65 120.6(4) . . ?
F28 C64 C63 119.3(4) . . ?
C65 C64 C63 120.1(4) . . ?
F29 C65 C66 120.6(4) . . ?
F29 C65 C64 120.0(4) . . ?
C66 C65 C64 119.4(4) . . ?
F30 C66 C65 117.4(4) . . ?
F30 C66 C61 120.0(4) . . ?
C65 C66 C61 122.6(4) . . ?
C72 C67 C68 118.9(4) . . ?
C72 C67 C2 119.9(4) . . ?
C68 C67 C2 121.1(4) . . ?
C69 C68 C67 120.3(4) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C70 C69 C68 120.4(4) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 120.4(4) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C70 C71 C72 119.5(4) . . ?
C70 C71 H71 120.3 . . ?
C72 C71 H71 120.3 . . ?
C67 C72 C71 120.5(4) . . ?
C67 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C74 C73 C78 119.2(4) . . ?
C74 C73 C3 120.8(4) . . ?
C78 C73 C3 120.0(4) . . ?
C73 C74 C75 120.2(4) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C76 C75 C74 119.9(4) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C77 C76 C75 120.1(4) . . ?
C77 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C76 C77 C78 120.1(4) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 H77 119.9 . . ?
C77 C78 C73 120.5(4) . . ?
C77 C78 H78 119.7 . . ?
C73 C78 H78 119.7 . . ?
C84 C79 C80 118.7(4) . . ?
C84 C79 C17 120.4(4) . . ?
C80 C79 C17 120.9(4) . . ?
C81 C80 C79 120.8(4) . . ?
C81 C80 H80 119.6 . . ?
C79 C80 H80 119.6 . . ?
C80 C81 C82 119.9(4) . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C83 C82 C81 119.9(4) . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C84 C83 C82 120.3(4) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C79 120.3(4) . . ?
C83 C84 H84 119.8 . . ?
C79 C84 H84 119.8 . . ?
C90 C85 C86 120.2(4) . . ?
C90 C85 C18 121.6(3) . . ?
C86 C85 C18 118.2(3) . . ?
C87 C86 C85 119.1(4) . . ?
C87 C86 H86 120.4 . . ?
C85 C86 H86 120.4 . . ?
C88 C87 C86 120.7(4) . . ?
C88 C87 H87 119.7 . . ?
C86 C87 H87 119.7 . . ?
C87 C88 C89 119.9(4) . . ?
C87 C88 H88 120.1 . . ?
C89 C88 H88 120.1 . . ?
C90 C89 C88 120.2(4) . . ?
C90 C89 H89 119.9 . . ?
C88 C89 H89 119.9 . . ?
C85 C90 C89 120.0(4) . . ?
C85 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
F32 C91 F33 107.2(5) . . ?
F32 C91 F31 106.4(5) . . ?
F33 C91 F31 107.4(4) . . ?
F32 C91 C92 111.8(5) . . ?
F33 C91 C92 110.0(5) . . ?
F31 C91 C92 113.7(5) . . ?
O1 C92 O2 129.3(5) . . ?
O1 C92 C91 118.0(5) . . ?
O2 C92 C91 112.7(5) . . ?
F35 C93 F36 110.5(6) . . ?
F35 C93 F34 104.2(6) . . ?
F36 C93 F34 105.9(5) . . ?
F35 C93 C94 112.0(5) . . ?
F36 C93 C94 114.6(5) . . ?
F34 C93 C94 109.0(5) . . ?
O4 C94 O3 127.9(4) . . ?
O4 C94 C93 116.7(4) . . ?
O3 C94 C93 115.4(4) . . ?
F38 C95 F39 107.3(4) . . ?
F38 C95 F37 106.5(4) . . ?
F39 C95 F37 107.2(5) . . ?
F38 C95 C96 114.7(4) . . ?
F39 C95 C96 111.4(4) . . ?
F37 C95 C96 109.3(4) . . ?
O6 C96 O5 130.0(4) . . ?
O6 C96 C95 117.7(4) . . ?
O5 C96 C95 112.2(4) . . ?
Cl1 C99 Cl2 110.8(3) . . ?
Cl1 C99 H99A 109.5 . . ?
Cl2 C99 H99A 109.5 . . ?
Cl1 C99 H99B 109.5 . . ?
Cl2 C99 H99B 109.5 . . ?
H99A C99 H99B 108.1 . . ?
Cl4 C100 Cl3 115.9(5) . . ?
Cl4 C100 H10A 108.3 . . ?
Cl3 C100 H10A 108.3 . . ?
Cl4 C100 H10B 108.3 . . ?
Cl3 C100 H10B 108.3 . . ?
H10A C100 H10B 107.4 . . ?
Cl5 C101 Cl6 108.6(4) . . ?
Cl5 C101 H10C 110.0 . . ?
Cl6 C101 H10C 110.0 . . ?
Cl5 C101 H10D 110.0 . . ?
Cl6 C101 H10D 110.0 . . ?
H10C C101 H10D 108.3 . . ?
C1 N1 C4 110.7(3) . . ?
C1 N1 H1 124.7 . . ?
C4 N1 H1 124.7 . . ?
C6 N2 C9 110.1(3) . . ?
C6 N2 H2 124.9 . . ?
C9 N2 H2 124.9 . . ?
C11 N3 C14 110.1(3) . . ?
C11 N3 H3 125.0 . . ?
C14 N3 H3 125.0 . . ?
C19 N4 C16 110.7(3) . . ?
C19 N4 H4 124.6 . . ?
C16 N4 H4 124.6 . . ?
C24 N5 C21 109.9(3) . . ?
C24 N5 H5 125.1 . . ?
C21 N5 H5 125.1 . . ?
C29 N6 C26 110.8(3) . . ?
C29 N6 H6 124.6 . . ?
C26 N6 H6 124.6 . . ?
C92 O2 H2A 109.5 . . ?
C96 O5 H5A 109.5 . . ?
C56 C55 C60 115.8(4) . . ?
C56 C55 C25 121.6(4) . . ?
C60 C55 C25 122.5(4) . . ?
O7 C97 O8 129.3(4) . . ?
O7 C97 C98 117.8(4) . . ?
O8 C97 C98 112.8(4) . . ?
F42 C98 F41 107.1(4) . . ?
F42 C98 F40 106.1(4) . . ?
F41 C98 F40 105.6(4) . . ?
F42 C98 C97 111.6(4) . . ?
F41 C98 C97 113.0(4) . . ?
F40 C98 C97 113.0(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.369(5) . ?
C1 C30 1.409(5) . ?
C1 C2 1.437(5) . ?
C2 C3 1.384(6) . ?
C2 C67 1.484(5) . ?
C3 C4 1.445(5) . ?
C3 C73 1.480(5) . ?
C4 N1 1.375(5) . ?
C4 C5 1.406(6) . ?
C5 C6 1.400(5) . ?
C5 C31 1.499(5) . ?
C6 N2 1.368(5) . ?
C6 C7 1.426(6) . ?
C7 C8 1.360(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.426(5) . ?
C8 H8 0.9500 . ?
C9 N2 1.376(5) . ?
C9 C10 1.396(5) . ?
C10 C11 1.405(5) . ?
C10 C37 1.487(5) . ?
C11 N3 1.373(5) . ?
C11 C12 1.420(5) . ?
C12 C13 1.363(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.422(5) . ?
C13 H13 0.9500 . ?
C14 N3 1.375(5) . ?
C14 C15 1.411(5) . ?
C15 C16 1.410(5) . ?
C15 C43 1.470(5) . ?
C16 N4 1.380(5) . ?
C16 C17 1.422(5) . ?
C17 C18 1.388(5) . ?
C17 C79 1.475(5) . ?
C18 C19 1.414(5) . ?
C18 C85 1.495(5) . ?
C19 N4 1.370(5) . ?
C19 C20 1.420(5) . ?
C20 C21 1.387(6) . ?
C20 C49 1.479(5) . ?
C21 N5 1.394(5) . ?
C21 C22 1.423(6) . ?
C22 C23 1.363(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.423(6) . ?
C23 H23 0.9500 . ?
C24 N5 1.381(5) . ?
C24 C25 1.402(5) . ?
C25 C26 1.406(5) . ?
C25 C55 1.491(5) . ?
C26 N6 1.368(5) . ?
C26 C27 1.437(6) . ?
C27 C28 1.353(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.421(6) . ?
C28 H28 0.9500 . ?
C29 N6 1.367(5) . ?
C29 C30 1.410(5) . ?
C30 C61 1.481(5) . ?
C31 C32 1.382(6) . ?
C31 C36 1.385(6) . ?
C32 F1 1.335(5) . ?
C32 C33 1.378(6) . ?
C33 F2 1.345(5) . ?
C33 C34 1.368(7) . ?
C34 F3 1.345(5) . ?
C34 C35 1.364(7) . ?
C35 F4 1.336(5) . ?
C35 C36 1.384(6) . ?
C36 F5 1.328(5) . ?
C37 C38 1.384(6) . ?
C37 C42 1.395(6) . ?
C38 F6 1.331(5) . ?
C38 C39 1.391(6) . ?
C39 F7 1.342(5) . ?
C39 C40 1.349(7) . ?
C40 F8 1.335(5) . ?
C40 C41 1.378(8) . ?
C41 F9 1.338(6) . ?
C41 C42 1.390(6) . ?
C42 F10 1.332(5) . ?
C43 C48 1.387(6) . ?
C43 C44 1.396(5) . ?
C44 F11 1.336(5) . ?
C44 C45 1.378(6) . ?
C45 F12 1.335(5) . ?
C45 C46 1.374(7) . ?
C46 F13 1.336(5) . ?
C46 C47 1.381(6) . ?
C47 F14 1.340(5) . ?
C47 C48 1.381(6) . ?
C48 F15 1.344(5) . ?
C49 C50 1.373(6) . ?
C49 C54 1.401(6) . ?
C50 F16 1.332(6) . ?
C50 C51 1.392(7) . ?
C51 F17 1.339(7) . ?
C51 C52 1.392(10) . ?
C52 C53 1.340(10) . ?
C52 F18 1.353(6) . ?
C53 F19 1.328(7) . ?
C53 C54 1.359(7) . ?
C54 F20 1.337(6) . ?
C56 F21 1.346(5) . ?
C56 C57 1.377(6) . ?
C56 C55 1.382(6) . ?
C57 F22 1.339(5) . ?
C57 C58 1.379(6) . ?
C58 F23 1.333(5) . ?
C58 C59 1.372(6) . ?
C59 F24 1.342(5) . ?
C59 C60 1.381(6) . ?
C60 F25 1.342(5) . ?
C60 C55 1.386(6) . ?
C61 C66 1.384(6) . ?
C61 C62 1.405(5) . ?
C62 F26 1.325(5) . ?
C62 C63 1.374(6) . ?
C63 F27 1.339(5) . ?
C63 C64 1.378(7) . ?
C64 F28 1.343(5) . ?
C64 C65 1.377(7) . ?
C65 F29 1.336(5) . ?
C65 C66 1.375(6) . ?
C66 F30 1.345(5) . ?
C67 C72 1.388(6) . ?
C67 C68 1.397(6) . ?
C68 C69 1.386(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.369(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.386(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.395(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.387(6) . ?
C73 C78 1.392(6) . ?
C74 C75 1.393(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.392(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.372(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.387(6) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.398(6) . ?
C79 C80 1.400(6) . ?
C80 C81 1.381(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.388(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.389(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.385(6) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C90 1.383(6) . ?
C85 C86 1.398(5) . ?
C86 C87 1.391(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.377(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.387(6) . ?
C88 H88 0.9500 . ?
C89 C90 1.385(6) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 F32 1.321(8) . ?
C91 F33 1.333(7) . ?
C91 F31 1.333(6) . ?
C91 C92 1.533(8) . ?
C92 O1 1.206(6) . ?
C92 O2 1.273(6) . ?
C93 F35 1.285(8) . ?
C93 F36 1.297(7) . ?
C93 F34 1.353(7) . ?
C93 C94 1.543(7) . ?
C94 O4 1.226(6) . ?
C94 O3 1.255(6) . ?
C95 F38 1.298(6) . ?
C95 F39 1.309(6) . ?
C95 F37 1.315(6) . ?
C95 C96 1.537(6) . ?
C96 O6 1.211(5) . ?
C96 O5 1.277(5) . ?
C99 Cl1 1.752(6) . ?
C99 Cl2 1.772(6) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 Cl4 1.707(8) . ?
C100 Cl3 1.764(7) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 Cl5 1.708(9) . ?
C101 Cl6 1.863(10) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
O2 H2A 0.8400 . ?
O5 H5A 0.8400 . ?
O7 C97 1.229(5) . ?
F42 C98 1.330(5) . ?
F40 C98 1.335(6) . ?
F41 C98 1.332(5) . ?
O8 C97 1.258(5) . ?
C97 C98 1.543(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
N1 C1 C2 C3 0.7(4) . . . . ?
C30 C1 C2 C3 -177.8(4) . . . . ?
N1 C1 C2 C67 174.5(4) . . . . ?
C30 C1 C2 C67 -4.0(7) . . . . ?
C1 C2 C3 C4 -2.4(5) . . . . ?
C67 C2 C3 C4 -175.9(4) . . . . ?
C1 C2 C3 C73 170.1(4) . . . . ?
C67 C2 C3 C73 -3.4(7) . . . . ?
C2 C3 C4 N1 3.3(5) . . . . ?
C73 C3 C4 N1 -169.2(4) . . . . ?
C2 C3 C4 C5 -169.7(4) . . . . ?
C73 C3 C4 C5 17.8(7) . . . . ?
N1 C4 C5 C6 15.9(7) . . . . ?
C3 C4 C5 C6 -172.2(4) . . . . ?
N1 C4 C5 C31 -158.9(4) . . . . ?
C3 C4 C5 C31 12.9(6) . . . . ?
C4 C5 C6 N2 21.5(7) . . . . ?
C31 C5 C6 N2 -163.5(4) . . . . ?
C4 C5 C6 C7 -152.2(4) . . . . ?
C31 C5 C6 C7 22.7(6) . . . . ?
N2 C6 C7 C8 -2.7(5) . . . . ?
C5 C6 C7 C8 172.0(4) . . . . ?
C6 C7 C8 C9 2.7(5) . . . . ?
C7 C8 C9 N2 -1.8(5) . . . . ?
C7 C8 C9 C10 178.5(4) . . . . ?
N2 C9 C10 C11 11.3(7) . . . . ?
C8 C9 C10 C11 -168.9(4) . . . . ?
N2 C9 C10 C37 -171.6(4) . . . . ?
C8 C9 C10 C37 8.1(6) . . . . ?
C9 C10 C11 N3 23.6(7) . . . . ?
C37 C10 C11 N3 -153.6(4) . . . . ?
C9 C10 C11 C12 -160.7(4) . . . . ?
C37 C10 C11 C12 22.1(6) . . . . ?
N3 C11 C12 C13 0.3(5) . . . . ?
C10 C11 C12 C13 -176.2(4) . . . . ?
C11 C12 C13 C14 1.9(5) . . . . ?
C12 C13 C14 N3 -3.4(5) . . . . ?
C12 C13 C14 C15 165.3(4) . . . . ?
N3 C14 C15 C16 -161.1(4) . . . . ?
C13 C14 C15 C16 32.1(6) . . . . ?
N3 C14 C15 C43 22.1(6) . . . . ?
C13 C14 C15 C43 -144.8(4) . . . . ?
C14 C15 C16 N4 27.5(6) . . . . ?
C43 C15 C16 N4 -155.7(4) . . . . ?
C14 C15 C16 C17 -152.6(4) . . . . ?
C43 C15 C16 C17 24.2(6) . . . . ?
N4 C16 C17 C18 -1.2(4) . . . . ?
C15 C16 C17 C18 178.9(4) . . . . ?
N4 C16 C17 C79 179.5(3) . . . . ?
C15 C16 C17 C79 -0.5(7) . . . . ?
C16 C17 C18 C19 2.2(4) . . . . ?
C79 C17 C18 C19 -178.5(4) . . . . ?
C16 C17 C18 C85 -178.7(3) . . . . ?
C79 C17 C18 C85 0.6(6) . . . . ?
C17 C18 C19 N4 -2.4(4) . . . . ?
C85 C18 C19 N4 178.6(3) . . . . ?
C17 C18 C19 C20 175.6(4) . . . . ?
C85 C18 C19 C20 -3.5(7) . . . . ?
N4 C19 C20 C21 23.6(6) . . . . ?
C18 C19 C20 C21 -154.1(4) . . . . ?
N4 C19 C20 C49 -155.9(4) . . . . ?
C18 C19 C20 C49 26.4(6) . . . . ?
C19 C20 C21 N5 14.2(6) . . . . ?
C49 C20 C21 N5 -166.3(4) . . . . ?
C19 C20 C21 C22 -166.5(4) . . . . ?
C49 C20 C21 C22 13.0(7) . . . . ?
C20 C21 C22 C23 -177.9(4) . . . . ?
N5 C21 C22 C23 1.5(5) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C23 C24 N5 -0.5(5) . . . . ?
C22 C23 C24 C25 179.6(4) . . . . ?
N5 C24 C25 C26 -13.3(7) . . . . ?
C23 C24 C25 C26 166.5(4) . . . . ?
N5 C24 C25 C55 162.9(4) . . . . ?
C23 C24 C25 C55 -17.2(7) . . . . ?
C24 C25 C26 N6 173.0(4) . . . . ?
C55 C25 C26 N6 -3.2(6) . . . . ?
C24 C25 C26 C27 -6.8(7) . . . . ?
C55 C25 C26 C27 177.0(4) . . . . ?
N6 C26 C27 C28 -1.5(5) . . . . ?
C25 C26 C27 C28 178.3(4) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
C27 C28 C29 N6 2.3(5) . . . . ?
C27 C28 C29 C30 -169.4(4) . . . . ?
N1 C1 C30 C29 -28.7(6) . . . . ?
C2 C1 C30 C29 149.6(4) . . . . ?
N1 C1 C30 C61 151.1(4) . . . . ?
C2 C1 C30 C61 -30.5(6) . . . . ?
N6 C29 C30 C1 167.1(4) . . . . ?
C28 C29 C30 C1 -22.4(6) . . . . ?
N6 C29 C30 C61 -12.7(6) . . . . ?
C28 C29 C30 C61 157.8(4) . . . . ?
C6 C5 C31 C32 -113.3(5) . . . . ?
C4 C5 C31 C32 62.0(6) . . . . ?
C6 C5 C31 C36 69.4(5) . . . . ?
C4 C5 C31 C36 -115.3(5) . . . . ?
C36 C31 C32 F1 178.4(4) . . . . ?
C5 C31 C32 F1 1.0(7) . . . . ?
C36 C31 C32 C33 0.9(7) . . . . ?
C5 C31 C32 C33 -176.5(4) . . . . ?
F1 C32 C33 F2 0.8(7) . . . . ?
C31 C32 C33 F2 178.4(5) . . . . ?
F1 C32 C33 C34 -177.5(5) . . . . ?
C31 C32 C33 C34 0.0(8) . . . . ?
F2 C33 C34 F3 0.4(7) . . . . ?
C32 C33 C34 F3 178.8(4) . . . . ?
F2 C33 C34 C35 -178.3(5) . . . . ?
C32 C33 C34 C35 0.1(8) . . . . ?
F3 C34 C35 F4 -0.6(7) . . . . ?
C33 C34 C35 F4 178.0(5) . . . . ?
F3 C34 C35 C36 -179.8(4) . . . . ?
C33 C34 C35 C36 -1.2(7) . . . . ?
F4 C35 C36 F5 -0.9(7) . . . . ?
C34 C35 C36 F5 178.3(4) . . . . ?
F4 C35 C36 C31 -177.0(4) . . . . ?
C34 C35 C36 C31 2.2(7) . . . . ?
C32 C31 C36 F5 -178.1(4) . . . . ?
C5 C31 C36 F5 -0.7(6) . . . . ?
C32 C31 C36 C35 -2.0(7) . . . . ?
C5 C31 C36 C35 175.4(4) . . . . ?
C9 C10 C37 C38 70.8(5) . . . . ?
C11 C10 C37 C38 -111.7(4) . . . . ?
C9 C10 C37 C42 -115.1(4) . . . . ?
C11 C10 C37 C42 62.4(5) . . . . ?
C42 C37 C38 F6 -177.2(4) . . . . ?
C10 C37 C38 F6 -3.0(6) . . . . ?
C42 C37 C38 C39 1.0(6) . . . . ?
C10 C37 C38 C39 175.2(4) . . . . ?
F6 C38 C39 F7 -1.0(6) . . . . ?
C37 C38 C39 F7 -179.3(4) . . . . ?
F6 C38 C39 C40 177.0(4) . . . . ?
C37 C38 C39 C40 -1.2(7) . . . . ?
F7 C39 C40 F8 -1.8(7) . . . . ?
C38 C39 C40 F8 -179.8(4) . . . . ?
F7 C39 C40 C41 178.7(5) . . . . ?
C38 C39 C40 C41 0.7(8) . . . . ?
F8 C40 C41 F9 0.3(8) . . . . ?
C39 C40 C41 F9 179.8(5) . . . . ?
F8 C40 C41 C42 -179.5(5) . . . . ?
C39 C40 C41 C42 0.1(8) . . . . ?
F9 C41 C42 F10 0.7(8) . . . . ?
C40 C41 C42 F10 -179.5(5) . . . . ?
F9 C41 C42 C37 179.9(5) . . . . ?
C40 C41 C42 C37 -0.3(8) . . . . ?
C38 C37 C42 F10 179.0(4) . . . . ?
C10 C37 C42 F10 4.5(6) . . . . ?
C38 C37 C42 C41 -0.2(7) . . . . ?
C10 C37 C42 C41 -174.7(4) . . . . ?
C16 C15 C43 C48 -130.0(4) . . . . ?
C14 C15 C43 C48 46.8(5) . . . . ?
C16 C15 C43 C44 47.2(5) . . . . ?
C14 C15 C43 C44 -136.0(4) . . . . ?
C48 C43 C44 F11 -179.9(3) . . . . ?
C15 C43 C44 F11 2.8(6) . . . . ?
C48 C43 C44 C45 0.4(6) . . . . ?
C15 C43 C44 C45 -176.9(4) . . . . ?
F11 C44 C45 F12 -2.0(6) . . . . ?
C43 C44 C45 F12 177.7(3) . . . . ?
F11 C44 C45 C46 177.5(4) . . . . ?
C43 C44 C45 C46 -2.8(6) . . . . ?
F12 C45 C46 F13 2.4(6) . . . . ?
C44 C45 C46 F13 -177.1(4) . . . . ?
F12 C45 C46 C47 -177.9(4) . . . . ?
C44 C45 C46 C47 2.6(6) . . . . ?
F13 C46 C47 F14 -1.5(6) . . . . ?
C45 C46 C47 F14 178.9(4) . . . . ?
F13 C46 C47 C48 179.6(4) . . . . ?
C45 C46 C47 C48 0.0(6) . . . . ?
F14 C47 C48 F15 -4.4(5) . . . . ?
C46 C47 C48 F15 174.5(3) . . . . ?
F14 C47 C48 C43 178.6(3) . . . . ?
C46 C47 C48 C43 -2.5(6) . . . . ?
C44 C43 C48 F15 -174.6(3) . . . . ?
C15 C43 C48 F15 2.6(5) . . . . ?
C44 C43 C48 C47 2.3(6) . . . . ?
C15 C43 C48 C47 179.6(4) . . . . ?
C21 C20 C49 C50 58.0(6) . . . . ?
C19 C20 C49 C50 -122.4(5) . . . . ?
C21 C20 C49 C54 -124.4(4) . . . . ?
C19 C20 C49 C54 55.2(5) . . . . ?
C54 C49 C50 F16 -175.9(4) . . . . ?
C20 C49 C50 F16 1.7(7) . . . . ?
C54 C49 C50 C51 -0.8(7) . . . . ?
C20 C49 C50 C51 176.8(4) . . . . ?
F16 C50 C51 F17 -3.3(7) . . . . ?
C49 C50 C51 F17 -178.4(5) . . . . ?
F16 C50 C51 C52 174.8(5) . . . . ?
C49 C50 C51 C52 -0.3(8) . . . . ?
F17 C51 C52 C53 178.7(5) . . . . ?
C50 C51 C52 C53 0.7(9) . . . . ?
F17 C51 C52 F18 -1.0(8) . . . . ?
C50 C51 C52 F18 -179.0(5) . . . . ?
F18 C52 C53 F19 -0.5(9) . . . . ?
C51 C52 C53 F19 179.8(5) . . . . ?
F18 C52 C53 C54 179.8(5) . . . . ?
C51 C52 C53 C54 0.1(9) . . . . ?
F19 C53 C54 F20 -0.8(7) . . . . ?
C52 C53 C54 F20 178.9(5) . . . . ?
F19 C53 C54 C49 178.9(4) . . . . ?
C52 C53 C54 C49 -1.3(8) . . . . ?
C50 C49 C54 F20 -178.6(4) . . . . ?
C20 C49 C54 F20 3.7(6) . . . . ?
C50 C49 C54 C53 1.7(7) . . . . ?
C20 C49 C54 C53 -176.1(4) . . . . ?
F21 C56 C57 F22 0.3(6) . . . . ?
C55 C56 C57 F22 -179.4(4) . . . . ?
F21 C56 C57 C58 180.0(4) . . . . ?
C55 C56 C57 C58 0.3(7) . . . . ?
F22 C57 C58 F23 -0.1(6) . . . . ?
C56 C57 C58 F23 -179.8(4) . . . . ?
F22 C57 C58 C59 179.9(4) . . . . ?
C56 C57 C58 C59 0.2(6) . . . . ?
F23 C58 C59 F24 -0.3(6) . . . . ?
C57 C58 C59 F24 179.7(4) . . . . ?
F23 C58 C59 C60 180.0(4) . . . . ?
C57 C58 C59 C60 0.0(6) . . . . ?
F24 C59 C60 F25 1.3(6) . . . . ?
C58 C59 C60 F25 -179.1(4) . . . . ?
F24 C59 C60 C55 179.7(4) . . . . ?
C58 C59 C60 C55 -0.6(6) . . . . ?
C1 C30 C61 C66 -51.7(5) . . . . ?
C29 C30 C61 C66 128.1(4) . . . . ?
C1 C30 C61 C62 133.0(4) . . . . ?
C29 C30 C61 C62 -47.2(5) . . . . ?
C66 C61 C62 F26 174.4(3) . . . . ?
C30 C61 C62 F26 -10.0(5) . . . . ?
C66 C61 C62 C63 -4.3(6) . . . . ?
C30 C61 C62 C63 171.3(4) . . . . ?
F26 C62 C63 F27 4.3(6) . . . . ?
C61 C62 C63 F27 -177.0(3) . . . . ?
F26 C62 C63 C64 -175.0(4) . . . . ?
C61 C62 C63 C64 3.7(6) . . . . ?
F27 C63 C64 F28 -0.3(6) . . . . ?
C62 C63 C64 F28 179.0(4) . . . . ?
F27 C63 C64 C65 -179.7(4) . . . . ?
C62 C63 C64 C65 -0.4(7) . . . . ?
F28 C64 C65 F29 0.6(7) . . . . ?
C63 C64 C65 F29 -180.0(4) . . . . ?
F28 C64 C65 C66 178.5(4) . . . . ?
C63 C64 C65 C66 -2.1(7) . . . . ?
F29 C65 C66 F30 0.4(6) . . . . ?
C64 C65 C66 F30 -177.4(4) . . . . ?
F29 C65 C66 C61 179.2(4) . . . . ?
C64 C65 C66 C61 1.4(6) . . . . ?
C62 C61 C66 F30 -179.5(3) . . . . ?
C30 C61 C66 F30 5.0(6) . . . . ?
C62 C61 C66 C65 1.8(6) . . . . ?
C30 C61 C66 C65 -173.7(4) . . . . ?
C3 C2 C67 C72 111.6(5) . . . . ?
C1 C2 C67 C72 -60.9(6) . . . . ?
C3 C2 C67 C68 -72.0(6) . . . . ?
C1 C2 C67 C68 115.5(4) . . . . ?
C72 C67 C68 C69 0.1(6) . . . . ?
C2 C67 C68 C69 -176.4(4) . . . . ?
C67 C68 C69 C70 -0.8(6) . . . . ?
C68 C69 C70 C71 0.7(7) . . . . ?
C69 C70 C71 C72 0.1(7) . . . . ?
C68 C67 C72 C71 0.7(6) . . . . ?
C2 C67 C72 C71 177.2(4) . . . . ?
C70 C71 C72 C67 -0.8(6) . . . . ?
C2 C3 C73 C74 69.4(6) . . . . ?
C4 C3 C73 C74 -119.5(5) . . . . ?
C2 C3 C73 C78 -110.2(5) . . . . ?
C4 C3 C73 C78 60.9(6) . . . . ?
C78 C73 C74 C75 -1.0(7) . . . . ?
C3 C73 C74 C75 179.4(4) . . . . ?
C73 C74 C75 C76 0.9(7) . . . . ?
C74 C75 C76 C77 0.3(7) . . . . ?
C75 C76 C77 C78 -1.3(7) . . . . ?
C76 C77 C78 C73 1.3(7) . . . . ?
C74 C73 C78 C77 -0.1(7) . . . . ?
C3 C73 C78 C77 179.5(4) . . . . ?
C18 C17 C79 C84 54.0(5) . . . . ?
C16 C17 C79 C84 -126.8(4) . . . . ?
C18 C17 C79 C80 -128.5(4) . . . . ?
C16 C17 C79 C80 50.7(5) . . . . ?
C84 C79 C80 C81 2.6(6) . . . . ?
C17 C79 C80 C81 -174.9(3) . . . . ?
C79 C80 C81 C82 -1.5(6) . . . . ?
C80 C81 C82 C83 -0.5(6) . . . . ?
C81 C82 C83 C84 1.3(6) . . . . ?
C82 C83 C84 C79 -0.1(6) . . . . ?
C80 C79 C84 C83 -1.8(6) . . . . ?
C17 C79 C84 C83 175.7(4) . . . . ?
C17 C18 C85 C90 -112.3(5) . . . . ?
C19 C18 C85 C90 66.6(5) . . . . ?
C17 C18 C85 C86 66.7(5) . . . . ?
C19 C18 C85 C86 -114.4(4) . . . . ?
C90 C85 C86 C87 -0.6(6) . . . . ?
C18 C85 C86 C87 -179.6(4) . . . . ?
C85 C86 C87 C88 0.0(6) . . . . ?
C86 C87 C88 C89 0.5(7) . . . . ?
C87 C88 C89 C90 -0.4(7) . . . . ?
C86 C85 C90 C89 0.7(6) . . . . ?
C18 C85 C90 C89 179.7(4) . . . . ?
C88 C89 C90 C85 -0.2(6) . . . . ?
F32 C91 C92 O1 27.4(7) . . . . ?
F33 C91 C92 O1 -91.5(6) . . . . ?
F31 C91 C92 O1 147.9(5) . . . . ?
F32 C91 C92 O2 -153.1(5) . . . . ?
F33 C91 C92 O2 88.0(6) . . . . ?
F31 C91 C92 O2 -32.6(7) . . . . ?
F35 C93 C94 O4 125.1(7) . . . . ?
F36 C93 C94 O4 -1.8(7) . . . . ?
F34 C93 C94 O4 -120.2(5) . . . . ?
F35 C93 C94 O3 -56.6(8) . . . . ?
F36 C93 C94 O3 176.6(5) . . . . ?
F34 C93 C94 O3 58.1(6) . . . . ?
F38 C95 C96 O6 159.3(4) . . . . ?
F39 C95 C96 O6 37.1(6) . . . . ?
F37 C95 C96 O6 -81.2(5) . . . . ?
F38 C95 C96 O5 -23.1(6) . . . . ?
F39 C95 C96 O5 -145.3(5) . . . . ?
F37 C95 C96 O5 96.4(5) . . . . ?
C30 C1 N1 C4 -180.0(4) . . . . ?
C2 C1 N1 C4 1.4(4) . . . . ?
C5 C4 N1 C1 170.5(4) . . . . ?
C3 C4 N1 C1 -2.9(4) . . . . ?
C5 C6 N2 C9 -173.2(4) . . . . ?
C7 C6 N2 C9 1.6(5) . . . . ?
C10 C9 N2 C6 179.8(4) . . . . ?
C8 C9 N2 C6 0.1(4) . . . . ?
C10 C11 N3 C14 173.9(4) . . . . ?
C12 C11 N3 C14 -2.5(4) . . . . ?
C15 C14 N3 C11 -165.4(4) . . . . ?
C13 C14 N3 C11 3.6(4) . . . . ?
C18 C19 N4 C16 1.6(4) . . . . ?
C20 C19 N4 C16 -176.6(3) . . . . ?
C15 C16 N4 C19 179.6(3) . . . . ?
C17 C16 N4 C19 -0.3(4) . . . . ?
C25 C24 N5 C21 -178.6(4) . . . . ?
C23 C24 N5 C21 1.5(5) . . . . ?
C20 C21 N5 C24 177.6(4) . . . . ?
C22 C21 N5 C24 -1.8(5) . . . . ?
C30 C29 N6 C26 169.0(4) . . . . ?
C28 C29 N6 C26 -3.4(4) . . . . ?
C25 C26 N6 C29 -176.8(4) . . . . ?
C27 C26 N6 C29 3.0(4) . . . . ?
F21 C56 C55 C60 179.4(4) . . . . ?
C57 C56 C55 C60 -0.9(6) . . . . ?
F21 C56 C55 C25 0.5(6) . . . . ?
C57 C56 C55 C25 -179.8(4) . . . . ?
F25 C60 C55 C56 179.4(3) . . . . ?
C59 C60 C55 C56 1.1(6) . . . . ?
F25 C60 C55 C25 -1.6(6) . . . . ?
C59 C60 C55 C25 180.0(4) . . . . ?
C24 C25 C55 C56 -105.1(5) . . . . ?
C26 C25 C55 C56 71.3(5) . . . . ?
C24 C25 C55 C60 76.0(5) . . . . ?
C26 C25 C55 C60 -107.5(5) . . . . ?
O7 C97 C98 F42 -103.0(5) . . . . ?
O8 C97 C98 F42 75.3(5) . . . . ?
O7 C97 C98 F41 136.3(4) . . . . ?
O8 C97 C98 F41 -45.4(5) . . . . ?
O7 C97 C98 F40 16.4(6) . . . . ?
O8 C97 C98 F40 -165.2(4) . . . . ?
