#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:41:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180273 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/59/7115958.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_7115958
loop_
_publ_author_name
'Jiaying Yan'
'Makoto Takakusaki'
'Yufeng Yang'
'Shigeki Mori'
'Bao Zhang'
'Yaqing Feng'
'Masatoshi Ishida'
'Hiroyuki Furuta'
_publ_section_title
;
 Doubly N-confused isophlorin: synthesis, structure and copper
 coordination
;
_journal_name_full               Chem.Commun.
_journal_page_first              14593
_journal_paper_doi               10.1039/C4cc06259K
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C56 H18 F20 N4 S2'
_chemical_formula_sum            'C56 H18 F20 N4 S2'
_chemical_formula_weight         1190.86
_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'
_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
_cell_angle_alpha                90
_cell_angle_beta                 99.372(7)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   11.9072(2)
_cell_length_b                   25.4953(5)
_cell_length_c                   24.1650(4)
_cell_measurement_reflns_used    62453
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.27
_cell_measurement_theta_min      3.46
_cell_volume                     7238.0(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            85152
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_min         3.467
_diffrn_source                   'Varimax 40 kV 30 mA Rotating anode'
_exptl_absorpt_coefficient_mu    2.125
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3564
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         13196
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0637P)²+2.7513P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10735
_reflns_number_total             13196
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc06259k2.cif
_cod_data_source_block           20140107
_cod_database_code               7115958
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.652
_shelx_estimated_absorpt_t_max   0.848
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
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
S1 S 0.13448(5) 0.44878(3) 0.40652(2) 0.04571(16) Uani 1 1 d . . . . .
S2 S 0.75870(5) 0.13527(2) 0.54329(2) 0.03605(14) Uani 1 1 d . . . . .
S3 S 0.29885(5) 0.17876(2) 0.54577(2) 0.03290(13) Uani 1 1 d . . . . .
F1 F 0.29673(13) 0.41545(5) 0.29192(5) 0.0526(4) Uani 1 1 d . . . . .
F2 F 0.22037(14) 0.49784(6) 0.22710(6) 0.0610(4) Uani 1 1 d . . . . .
F3 F 0.24704(15) 0.59645(6) 0.26852(8) 0.0728(5) Uani 1 1 d . . . . .
F4 F 0.34871(16) 0.61225(6) 0.37716(8) 0.0809(6) Uani 1 1 d . . . . .
F5 F 0.42664(14) 0.52986(6) 0.44164(6) 0.0606(4) Uani 1 1 d . . . . .
F11 F 0.53358(11) 0.14015(5) 0.63627(5) 0.0386(3) Uani 1 1 d . . . . .
F12 F 0.64195(11) 0.07606(5) 0.71742(5) 0.0418(3) Uani 1 1 d . . . . .
F13 F 0.85763(11) 0.09860(5) 0.76697(5) 0.0404(3) Uani 1 1 d . . . . .
F14 F 0.96541(11) 0.18410(5) 0.73537(5) 0.0416(3) Uani 1 1 d . . . . .
F15 F 0.85761(10) 0.24849(5) 0.65480(5) 0.0372(3) Uani 1 1 d . . . . .
F16 F 0.62232(11) 0.25797(5) 0.30350(5) 0.0418(3) Uani 1 1 d . . . . .
F17 F 0.74497(12) 0.20506(5) 0.23847(5) 0.0444(3) Uani 1 1 d . . . . .
F18 F 0.97038(12) 0.18673(6) 0.27406(6) 0.0537(4) Uani 1 1 d . . . . .
F19 F 1.07022(12) 0.22123(6) 0.37685(6) 0.0532(4) Uani 1 1 d . . . . .
F20 F 0.94767(11) 0.27107(5) 0.44385(5) 0.0438(3) Uani 1 1 d . . . . .
F21 F 0.15094(12) 0.11851(5) 0.34508(6) 0.0501(4) Uani 1 1 d . . . . .
F22 F 0.29331(14) 0.15586(5) 0.27897(6) 0.0553(4) Uani 1 1 d . . . . .
F23 F 0.48729(13) 0.10316(6) 0.26981(6) 0.0558(4) Uani 1 1 d . . . . .
F24 F 0.53473(13) 0.01174(6) 0.32565(7) 0.0664(5) Uani 1 1 d . . . . .
F25 F 0.39602(12) -0.02454(5) 0.39500(6) 0.0530(4) Uani 1 1 d . . . . .
F26 F 0.03325(10) 0.19001(5) 0.61865(5) 0.0394(3) Uani 1 1 d . . . . .
F27 F 0.13097(12) 0.26027(5) 0.69604(6) 0.0447(3) Uani 1 1 d . . . . .
F28 F 0.33622(12) 0.23837(5) 0.75833(5) 0.0434(3) Uani 1 1 d . . . . .
F29 F 0.44741(11) 0.14958(5) 0.74089(5) 0.0439(3) Uani 1 1 d . . . . .
F30 F 0.34950(11) 0.07845(5) 0.66462(5) 0.0387(3) Uani 1 1 d . . . . .
N1 N 0.55712(15) 0.35603(7) 0.41873(7) 0.0315(4) Uani 1 1 d . . . . .
H1N H 0.5314 0.3406 0.4468 0.038 Uiso 1 1 calc R U . . .
N2 N 0.21712(16) 0.40397(7) 0.50525(7) 0.0378(4) Uani 1 1 d . . . . .
N3 N 0.47786(14) 0.29830(6) 0.58296(7) 0.0291(4) Uani 1 1 d . . . . .
H3N H 0.4831 0.3037 0.5475 0.035 Uiso 1 1 calc R U . . .
N4 N 0.74413(15) 0.21480(7) 0.47013(7) 0.0316(4) Uani 1 1 d . . . . .
N5 N 0.03429(14) -0.03376(6) 0.41880(7) 0.0284(4) Uani 1 1 d . . . . .
H5N H 0.0309 -0.0281 0.4544 0.034 Uiso 1 1 calc R U . . .
N6 N 0.26270(14) 0.09904(7) 0.47212(7) 0.0297(4) Uani 1 1 d . . . . .
C1 C 0.64804(18) 0.33835(8) 0.39557(8) 0.0312(5) Uani 1 1 d . . . . .
C2 C 0.6632(2) 0.37551(9) 0.35363(9) 0.0357(5) Uani 1 1 d . . . . .
H2 H 0.7206 0.3742 0.3306 0.043 Uiso 1 1 calc R U . . .
C3 C 0.58179(19) 0.41333(9) 0.35175(9) 0.0362(5) Uani 1 1 d . . . . .
H3 H 0.5733 0.4429 0.3275 0.043 Uiso 1 1 calc R U . . .
C4 C 0.51144(19) 0.40091(8) 0.39251(8) 0.0320(5) Uani 1 1 d . . . . .
C5 C 0.4132(2) 0.42526(8) 0.40453(9) 0.0340(5) Uani 1 1 d . . . . .
C6 C 0.35838(19) 0.41051(8) 0.44982(8) 0.0334(5) Uani 1 1 d . . . . .
C7 C 0.2391(2) 0.42116(9) 0.45755(9) 0.0368(5) Uani 1 1 d . . . . .
C8 C 0.4037(2) 0.38279(8) 0.49858(8) 0.0333(5) Uani 1 1 d . . . . .
H8 H 0.4784 0.3687 0.5073 0.040 Uiso 1 1 calc R U . . .
C9 C 0.31811(19) 0.37974(8) 0.53197(9) 0.0338(5) Uani 1 1 d . . . . .
C10 C 0.32054(19) 0.35875(8) 0.58601(9) 0.0344(5) Uani 1 1 d D . . . .
C11 C 0.40045(18) 0.32264(8) 0.61087(9) 0.0315(5) Uani 1 1 d . . . . .
C12 C 0.42156(19) 0.30313(8) 0.66667(8) 0.0334(5) Uani 1 1 d . . . . .
H12 H 0.3814 0.3129 0.6960 0.040 Uiso 1 1 calc R U . . .
C13 C 0.50878(18) 0.26813(8) 0.67121(8) 0.0319(5) Uani 1 1 d . . . . .
H13 H 0.5397 0.2493 0.7041 0.038 Uiso 1 1 calc R U . . .
C14 C 0.54608(18) 0.26445(8) 0.61789(8) 0.0290(4) Uani 1 1 d . . . . .
C15 C 0.63218(18) 0.23435(8) 0.60152(8) 0.0288(4) Uani 1 1 d . . . . .
C16 C 0.66788(17) 0.23945(8) 0.54872(8) 0.0291(4) Uani 1 1 d . . . . .
C17 C 0.72634(18) 0.19925(8) 0.51931(8) 0.0307(4) Uani 1 1 d . . . . .
C18 C 0.65291(17) 0.28141(8) 0.51081(8) 0.0297(4) Uani 1 1 d . . . . .
H18 H 0.6178 0.3141 0.5161 0.036 Uiso 1 1 calc R U . . .
C19 C 0.69973(17) 0.26610(8) 0.46331(8) 0.0298(4) Uani 1 1 d . . . . .
C20 C 0.70849(18) 0.29267(8) 0.41326(8) 0.0315(5) Uani 1 1 d . . . . .
C21 C 0.36752(19) 0.47029(8) 0.36811(9) 0.0344(5) Uani 1 1 d . . . . .
C22 C 0.3144(2) 0.46417(9) 0.31324(9) 0.0381(5) Uani 1 1 d . . . . .
C23 C 0.2734(2) 0.50567(10) 0.27982(9) 0.0429(6) Uani 1 1 d . . . . .
C24 C 0.2863(2) 0.55587(10) 0.30086(11) 0.0507(6) Uani 1 1 d . . . . .
C25 C 0.3375(2) 0.56382(9) 0.35571(12) 0.0519(7) Uani 1 1 d . . . . .
C26 C 0.3768(2) 0.52123(9) 0.38838(10) 0.0429(6) Uani 1 1 d . . . . .
C27 C 0.0081(2) 0.44009(10) 0.43609(10) 0.0429(6) Uani 1 1 d . . . . .
C28 C -0.0206(2) 0.39287(10) 0.45870(11) 0.0494(6) Uani 1 1 d . . . . .
H28 H 0.0279 0.3633 0.4586 0.059 Uiso 1 1 calc R U . . .
C29 C -0.1191(2) 0.38878(11) 0.48129(12) 0.0556(7) Uani 1 1 d . . . . .
H29 H -0.1361 0.3570 0.4986 0.067 Uiso 1 1 calc R U . . .
C30 C -0.1933(2) 0.43064(12) 0.47891(12) 0.0582(7) Uani 1 1 d . . . . .
H30 H -0.2617 0.4275 0.4941 0.070 Uiso 1 1 calc R U . . .
C31 C -0.1676(2) 0.47676(12) 0.45453(12) 0.0580(7) Uani 1 1 d . . . . .
H31 H -0.2201 0.5051 0.4514 0.070 Uiso 1 1 calc R U . . .
C32 C -0.0653(2) 0.48247(10) 0.43433(11) 0.0495(6) Uani 1 1 d . . . . .
H32 H -0.0459 0.5151 0.4195 0.059 Uiso 1 1 calc R U . . .
C33 C 0.2343(2) 0.37836(12) 0.62003(12) 0.0344(6) Uani 0.870(3) 1 d D . P A 1
C34 C 0.1277(3) 0.35657(11) 0.61550(13) 0.0430(7) Uani 0.870(3) 1 d D . P A 1
C35 C 0.0465(3) 0.37545(14) 0.64538(16) 0.0525(9) Uani 0.870(3) 1 d D . P A 1
C36 C 0.0725(3) 0.41806(14) 0.68060(15) 0.0521(9) Uani 0.870(3) 1 d D . P A 1
C37 C 0.1775(3) 0.44096(12) 0.68567(11) 0.0460(8) Uani 0.870(3) 1 d D . P A 1
C38 C 0.2552(4) 0.42082(17) 0.65581(16) 0.0379(9) Uani 0.870(3) 1 d D . P A 1
F6 F 0.10035(17) 0.31548(8) 0.58124(10) 0.0574(6) Uani 0.870(3) 1 d D . P A 1
F7 F -0.05701(17) 0.35422(8) 0.63973(11) 0.0764(7) Uani 0.870(3) 1 d D . P A 1
F8 F -0.00559(19) 0.43726(8) 0.70952(9) 0.0732(7) Uani 0.870(3) 1 d D . P A 1
F9 F 0.20243(18) 0.48282(8) 0.71921(7) 0.0642(6) Uani 0.870(3) 1 d D . P A 1
F10 F 0.35895(18) 0.44503(7) 0.66110(8) 0.0501(5) Uani 0.870(3) 1 d D . P A 1
C33A C 0.2047(14) 0.3647(10) 0.6057(10) 0.049(4) Uani 0.130(3) 1 d D U P A 2
C34A C 0.1027(15) 0.3405(10) 0.5871(10) 0.052(4) Uani 0.130(3) 1 d D U P A 2
C35A C 0.0065(14) 0.3525(8) 0.6104(9) 0.062(4) Uani 0.130(3) 1 d D U P A 2
C36A C 0.0166(15) 0.3883(12) 0.6542(11) 0.064(4) Uani 0.130(3) 1 d D U P A 2
C37A C 0.1177(15) 0.4095(11) 0.6790(10) 0.062(4) Uani 0.130(3) 1 d D U P A 2
C38A C 0.2075(15) 0.3981(9) 0.6506(8) 0.053(4) Uani 0.130(3) 1 d D U P A 2
F6A F 0.0948(10) 0.3066(5) 0.5434(6) 0.056(3) Uani 0.130(3) 1 d D U P A 2
F7A F -0.0935(11) 0.3294(6) 0.5910(7) 0.085(4) Uani 0.130(3) 1 d D U P A 2
F8A F -0.0767(12) 0.3999(7) 0.6779(6) 0.086(4) Uani 0.130(3) 1 d D U P A 2
F9A F 0.1260(14) 0.4458(7) 0.7199(6) 0.086(4) Uani 0.130(3) 1 d D U P A 2
F10A F 0.3050(13) 0.4241(7) 0.6692(6) 0.040(4) Uani 0.130(3) 1 d D U P A 2
C39 C 0.69194(18) 0.19651(8) 0.64358(8) 0.0290(4) Uani 1 1 d . . . . .
C40 C 0.63903(18) 0.15196(8) 0.66068(8) 0.0312(5) Uani 1 1 d . . . . .
C41 C 0.69386(19) 0.11913(8) 0.70170(8) 0.0335(5) Uani 1 1 d . . . . .
C42 C 0.80353(19) 0.13020(9) 0.72675(8) 0.0333(5) Uani 1 1 d . . . . .
C43 C 0.85877(18) 0.17369(9) 0.71047(8) 0.0329(5) Uani 1 1 d . . . . .
C44 C 0.80288(18) 0.20603(8) 0.66933(8) 0.0307(5) Uani 1 1 d . . . . .
C45 C 0.8079(2) 0.11112(9) 0.48226(9) 0.0367(5) Uani 1 1 d . . . . .
C46 C 0.7394(2) 0.07856(10) 0.44510(10) 0.0469(6) Uani 1 1 d . . . . .
H46 H 0.6673 0.0674 0.4527 0.056 Uiso 1 1 calc R U . . .
C47 C 0.7781(3) 0.06238(11) 0.39630(11) 0.0573(7) Uani 1 1 d . . . . .
H47 H 0.7322 0.0399 0.3706 0.069 Uiso 1 1 calc R U . . .
C48 C 0.8818(3) 0.07872(11) 0.38536(11) 0.0566(7) Uani 1 1 d . . . . .
H48 H 0.9068 0.0679 0.3518 0.068 Uiso 1 1 calc R U . . .
C49 C 0.9499(2) 0.11054(11) 0.42242(10) 0.0504(7) Uani 1 1 d . . . . .
H49 H 1.0220 0.1214 0.4145 0.060 Uiso 1 1 calc R U . . .
C50 C 0.9136(2) 0.12689(10) 0.47150(9) 0.0414(5) Uani 1 1 d . . . . .
H50 H 0.9609 0.1487 0.4974 0.050 Uiso 1 1 calc R U . . .
C51 C 0.78089(19) 0.26786(8) 0.37568(8) 0.0330(5) Uani 1 1 d . . . . .
C52 C 0.73402(19) 0.25032(8) 0.32256(9) 0.0338(5) Uani 1 1 d . . . . .
C53 C 0.7961(2) 0.22278(9) 0.28863(8) 0.0365(5) Uani 1 1 d . . . . .
C54 C 0.9092(2) 0.21292(9) 0.30669(9) 0.0390(5) Uani 1 1 d . . . . .
C55 C 0.9595(2) 0.23027(9) 0.35880(10) 0.0393(5) Uani 1 1 d . . . . .
C56 C 0.89531(19) 0.25661(9) 0.39274(9) 0.0363(5) Uani 1 1 d . . . . .
C57 C -0.03935(18) -0.06578(8) 0.38427(8) 0.0284(4) Uani 1 1 d . . . . .
C58 C -0.00340(18) -0.06417(8) 0.33100(8) 0.0305(5) Uani 1 1 d . . . . .
H58 H -0.0375 -0.0826 0.2984 0.037 Uiso 1 1 calc R U . . .
C59 C 0.08852(18) -0.03155(8) 0.33468(8) 0.0303(4) Uani 1 1 d . . . . .
H59 H 0.1289 -0.0234 0.3050 0.036 Uiso 1 1 calc R U . . .
C60 C 0.11390(18) -0.01181(8) 0.39041(8) 0.0285(4) Uani 1 1 d . . . . .
C61 C 0.19354(18) 0.02659(8) 0.41186(8) 0.0281(4) Uani 1 1 d . . . . .
C62 C 0.20007(18) 0.05173(8) 0.46403(8) 0.0293(4) Uani 1 1 d . . . . .
C63 C 0.14608(18) 0.04158(8) 0.51038(8) 0.0300(4) Uani 1 1 d . . . . .
H63 H 0.1002 0.0119 0.5151 0.036 Uiso 1 1 calc R U . . .
C64 C 0.17199(18) 0.08300(8) 0.54835(8) 0.0286(4) Uani 1 1 d . . . . .
C65 C 0.24615(17) 0.11761(8) 0.52019(8) 0.0290(4) Uani 1 1 d . . . . .
C66 C 0.13166(18) 0.09223(8) 0.59920(8) 0.0284(4) Uani 1 1 d . . . . .
C67 C 0.27015(18) 0.04629(8) 0.37306(8) 0.0294(4) Uani 1 1 d . . . . .
C68 C 0.24622(19) 0.09203(8) 0.34220(9) 0.0332(5) Uani 1 1 d . . . . .
C69 C 0.3192(2) 0.11142(8) 0.30819(9) 0.0368(5) Uani 1 1 d . . . . .
C70 C 0.4164(2) 0.08463(9) 0.30312(9) 0.0398(5) Uani 1 1 d . . . . .
C71 C 0.4411(2) 0.03855(10) 0.33194(10) 0.0422(6) Uani 1 1 d . . . . .
C72 C 0.3685(2) 0.02030(8) 0.36669(9) 0.0363(5) Uani 1 1 d . . . . .
C73 C 0.34864(19) 0.20336(9) 0.48518(8) 0.0352(5) Uani 1 1 d . . . . .
C74 C 0.2952(2) 0.24636(10) 0.45829(10) 0.0458(6) Uani 1 1 d . . . . .
H74 H 0.2341 0.2630 0.4722 0.055 Uiso 1 1 calc R U . . .
C75 C 0.3328(3) 0.26525(11) 0.40984(11) 0.0576(8) Uani 1 1 d . . . . .
H75 H 0.2977 0.2951 0.3909 0.069 Uiso 1 1 calc R U . . .
C76 C 0.4210(3) 0.24020(13) 0.38994(11) 0.0606(8) Uani 1 1 d . . . . .
H76 H 0.4449 0.2526 0.3567 0.073 Uiso 1 1 calc R U . . .
C77 C 0.4747(2) 0.19778(12) 0.41732(11) 0.0537(7) Uani 1 1 d . . . . .
H77 H 0.5357 0.1812 0.4033 0.064 Uiso 1 1 calc R U . . .
C78 C 0.4396(2) 0.17926(10) 0.46554(10) 0.0423(6) Uani 1 1 d . . . . .
H78 H 0.4773 0.1503 0.4852 0.051 Uiso 1 1 calc R U . . .
C79 C 0.18851(18) 0.13200(8) 0.64001(8) 0.0276(4) Uani 1 1 d . . . . .
C80 C 0.13450(18) 0.17889(8) 0.64899(8) 0.0310(5) Uani 1 1 d . . . . .
C81 C 0.18408(19) 0.21529(8) 0.68796(9) 0.0340(5) Uani 1 1 d . . . . .
C82 C 0.28891(19) 0.20444(8) 0.71912(8) 0.0336(5) Uani 1 1 d . . . . .
C83 C 0.34542(19) 0.15892(9) 0.71045(8) 0.0336(5) Uani 1 1 d . . . . .
C84 C 0.29415(18) 0.12321(8) 0.67116(8) 0.0308(5) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C7 S1 C27 102.59(11) . .
C17 S2 C45 97.59(10) . .
C65 S3 C73 99.85(9) . .
C1 N1 C4 111.35(17) . .
C1 N1 H1N 124.3 . .
C4 N1 H1N 124.3 . .
C7 N2 C9 105.88(18) . .
C11 N3 C14 110.98(16) . .
C11 N3 H3N 124.5 . .
C14 N3 H3N 124.5 . .
C17 N4 C19 105.99(17) . .
C57 N5 C60 111.20(16) . .
C57 N5 H5N 124.4 . .
C60 N5 H5N 124.4 . .
C65 N6 C62 106.33(16) . .
N1 C1 C20 123.32(18) . .
N1 C1 C2 105.77(18) . .
C20 C1 C2 130.90(19) . .
C3 C2 C1 108.90(19) . .
C3 C2 H2 125.5 . .
C1 C2 H2 125.5 . .
C2 C3 C4 108.28(19) . .
C2 C3 H3 125.9 . .
C4 C3 H3 125.9 . .
N1 C4 C5 123.76(18) . .
N1 C4 C3 105.64(18) . .
C5 C4 C3 130.55(19) . .
C4 C5 C6 123.44(19) . .
C4 C5 C21 117.14(18) . .
C6 C5 C21 119.39(19) . .
C8 C6 C5 128.4(2) . .
C8 C6 C7 103.34(18) . .
C5 C6 C7 128.3(2) . .
N2 C7 C6 112.63(19) . .
N2 C7 S1 122.48(18) . .
C6 C7 S1 124.70(16) . .
C9 C8 C6 107.2(2) . .
C9 C8 H8 126.4 . .
C6 C8 H8 126.4 . .
C8 C9 C10 130.4(2) . .
C8 C9 N2 110.96(18) . .
C10 C9 N2 118.57(19) . .
C11 C10 C9 124.25(19) . .
C11 C10 C33 117.7(2) . .
C9 C10 C33 118.0(2) . .
C11 C10 C33A 121.2(11) . .
C9 C10 C33A 111.4(11) . .
N3 C11 C10 123.62(18) . .
N3 C11 C12 106.15(18) . .
C10 C11 C12 130.22(19) . .
C13 C12 C11 108.73(18) . .
C13 C12 H12 125.6 . .
C11 C12 H12 125.6 . .
C12 C13 C14 108.35(18) . .
C12 C13 H13 125.8 . .
C14 C13 H13 125.8 . .
N3 C14 C15 124.15(17) . .
N3 C14 C13 105.79(17) . .
C15 C14 C13 130.06(19) . .
C14 C15 C16 123.37(19) . .
C14 C15 C39 117.06(17) . .
C16 C15 C39 119.52(18) . .
C18 C16 C15 129.42(19) . .
C18 C16 C17 103.52(16) . .
C15 C16 C17 126.99(18) . .
N4 C17 C16 112.67(18) . .
N4 C17 S2 121.70(16) . .
C16 C17 S2 125.42(14) . .
C16 C18 C19 107.21(18) . .
C16 C18 H18 126.4 . .
C19 C18 H18 126.4 . .
C20 C19 C18 131.4(2) . .
C20 C19 N4 117.95(18) . .
C18 C19 N4 110.61(17) . .
C1 C20 C19 123.90(19) . .
C1 C20 C51 119.14(18) . .
C19 C20 C51 116.82(19) . .
C22 C21 C26 116.3(2) . .
C22 C21 C5 122.98(19) . .
C26 C21 C5 120.8(2) . .
F1 C22 C23 117.9(2) . .
F1 C22 C21 119.29(19) . .
C23 C22 C21 122.8(2) . .
F2 C23 C22 120.8(2) . .
F2 C23 C24 119.7(2) . .
C22 C23 C24 119.5(2) . .
F3 C24 C23 119.8(2) . .
F3 C24 C25 120.4(2) . .
C23 C24 C25 119.7(2) . .
F4 C25 C26 120.1(2) . .
F4 C25 C24 120.5(2) . .
C26 C25 C24 119.3(2) . .
F5 C26 C25 118.3(2) . .
F5 C26 C21 119.3(2) . .
C25 C26 C21 122.4(2) . .
C32 C27 C28 119.6(2) . .
C32 C27 S1 117.4(2) . .
C28 C27 S1 122.95(19) . .
C29 C28 C27 120.2(3) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C30 120.4(3) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C31 C30 C29 119.6(3) . .
C31 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C30 C31 C32 120.6(3) . .
C30 C31 H31 119.7 . .
C32 C31 H31 119.7 . .
C27 C32 C31 119.4(3) . .
C27 C32 H32 120.3 . .
C31 C32 H32 120.3 . .
C34 C33 C38 115.9(3) . .
C34 C33 C10 121.8(3) . .
C38 C33 C10 122.3(3) . .
F6 C34 C33 119.6(2) . .
F6 C34 C35 118.2(3) . .
C33 C34 C35 122.2(3) . .
F7 C35 C36 119.5(3) . .
F7 C35 C34 121.2(3) . .
C36 C35 C34 119.2(3) . .
F8 C36 C37 119.9(3) . .
F8 C36 C35 120.1(3) . .
C37 C36 C35 120.0(3) . .
F9 C37 C38 121.1(3) . .
F9 C37 C36 120.1(3) . .
C38 C37 C36 118.8(3) . .
C37 C38 F10 117.5(4) . .
C37 C38 C33 123.9(4) . .
F10 C38 C33 118.6(3) . .
C34A C33A C38A 116.3(14) . .
C34A C33A C10 130.2(14) . .
C38A C33A C10 113.5(12) . .
F6A C34A C33A 119.2(14) . .
F6A C34A C35A 119.9(15) . .
C33A C34A C35A 120.8(16) . .
F7A C35A C36A 121.1(15) . .
F7A C35A C34A 120.3(15) . .
C36A C35A C34A 118.6(15) . .
F8A C36A C37A 116.8(16) . .
F8A C36A C35A 119.2(16) . .
C37A C36A C35A 123.8(15) . .
F9A C37A C36A 123.3(16) . .
F9A C37A C38A 122.4(16) . .
C36A C37A C38A 113.2(15) . .
F10A C38A C33A 118.3(15) . .
F10A C38A C37A 115.0(16) . .
C33A C38A C37A 126.7(16) . .
C44 C39 C40 116.95(19) . .
C44 C39 C15 120.35(18) . .
C40 C39 C15 122.64(19) . .
F11 C40 C41 118.91(19) . .
F11 C40 C39 119.47(18) . .
C41 C40 C39 121.6(2) . .
F12 C41 C42 119.35(19) . .
F12 C41 C40 120.9(2) . .
C42 C41 C40 119.8(2) . .
F13 C42 C41 120.3(2) . .
F13 C42 C43 119.6(2) . .
C41 C42 C43 120.14(19) . .
F14 C43 C44 121.1(2) . .
F14 C43 C42 119.49(19) . .
C44 C43 C42 119.4(2) . .
F15 C44 C43 118.34(19) . .
F15 C44 C39 119.49(18) . .
C43 C44 C39 122.16(19) . .
C50 C45 C46 120.6(2) . .
C50 C45 S2 119.07(18) . .
C46 C45 S2 120.31(18) . .
C45 C46 C47 118.9(3) . .
C45 C46 H46 120.5 . .
C47 C46 H46 120.5 . .
C48 C47 C46 120.3(3) . .
C48 C47 H47 119.8 . .
C46 C47 H47 119.8 . .
C47 C48 C49 120.7(2) . .
C47 C48 H48 119.7 . .
C49 C48 H48 119.7 . .
C48 C49 C50 120.1(3) . .
C48 C49 H49 120.0 . .
C50 C49 H49 120.0 . .
C45 C50 C49 119.4(2) . .
C45 C50 H50 120.3 . .
C49 C50 H50 120.3 . .
C52 C51 C56 115.84(19) . .
C52 C51 C20 121.0(2) . .
C56 C51 C20 122.94(19) . .
F16 C52 C53 117.64(19) . .
F16 C52 C51 119.67(18) . .
C53 C52 C51 122.6(2) . .
F17 C53 C54 120.24(19) . .
F17 C53 C52 119.9(2) . .
C54 C53 C52 119.8(2) . .
F18 C54 C53 120.4(2) . .
F18 C54 C55 120.2(2) . .
C53 C54 C55 119.4(2) . .
F19 C55 C54 120.0(2) . .
F19 C55 C56 120.0(2) . .
C54 C55 C56 119.9(2) . .
F20 C56 C55 117.4(2) . .
F20 C56 C51 120.23(19) . .
C55 C56 C51 122.3(2) . .
N5 C57 C66 124.36(17) . 3_556
N5 C57 C58 106.01(17) . .
C66 C57 C58 129.60(19) 3_556 .
C59 C58 C57 108.35(18) . .
C59 C58 H58 125.8 . .
C57 C58 H58 125.8 . .
C58 C59 C60 108.74(17) . .
C58 C59 H59 125.6 . .
C60 C59 H59 125.6 . .
N5 C60 C61 125.38(17) . .
N5 C60 C59 105.69(17) . .
C61 C60 C59 128.55(18) . .
C60 C61 C62 125.83(18) . .
C60 C61 C67 116.56(17) . .
C62 C61 C67 117.29(18) . .
C63 C62 C61 131.79(19) . .
C63 C62 N6 110.27(17) . .
C61 C62 N6 117.64(17) . .
C64 C63 C62 107.66(18) . .
C64 C63 H63 126.2 . .
C62 C63 H63 126.2 . .
C63 C64 C66 128.84(19) . .
C63 C64 C65 103.36(16) . .
C66 C64 C65 127.66(18) . .
N6 C65 C64 112.36(17) . .
N6 C65 S3 122.77(15) . .
C64 C65 S3 124.75(14) . .
C57 C66 C64 124.20(18) 3_556 .
C57 C66 C79 115.43(16) 3_556 .
C64 C66 C79 120.36(18) . .
C72 C67 C68 116.64(18) . .
C72 C67 C61 121.66(18) . .
C68 C67 C61 121.69(18) . .
F21 C68 C69 118.24(19) . .
F21 C68 C67 119.99(18) . .
C69 C68 C67 121.8(2) . .
F22 C69 C70 119.93(19) . .
F22 C69 C68 120.2(2) . .
C70 C69 C68 119.9(2) . .
F23 C70 C69 120.1(2) . .
F23 C70 C71 120.1(2) . .
C69 C70 C71 119.81(19) . .
F24 C71 C70 119.6(2) . .
F24 C71 C72 120.9(2) . .
C70 C71 C72 119.6(2) . .
F25 C72 C67 119.59(18) . .
F25 C72 C71 118.1(2) . .
C67 C72 C71 122.3(2) . .
C74 C73 C78 121.0(2) . .
C74 C73 S3 118.59(19) . .
C78 C73 S3 120.38(18) . .
C73 C74 C75 118.7(3) . .
C73 C74 H74 120.6 . .
C75 C74 H74 120.6 . .
C76 C75 C74 119.7(3) . .
C76 C75 H75 120.2 . .
C74 C75 H75 120.2 . .
C77 C76 C75 121.2(2) . .
C77 C76 H76 119.4 . .
C75 C76 H76 119.4 . .
C76 C77 C78 119.7(3) . .
C76 C77 H77 120.2 . .
C78 C77 H77 120.2 . .
C77 C78 C73 119.6(3) . .
C77 C78 H78 120.2 . .
C73 C78 H78 120.2 . .
C84 C79 C80 117.35(18) . .
C84 C79 C66 121.71(18) . .
C80 C79 C66 120.91(19) . .
F26 C80 C81 118.57(19) . .
F26 C80 C79 119.71(18) . .
C81 C80 C79 121.7(2) . .
F27 C81 C82 119.99(19) . .
F27 C81 C80 120.9(2) . .
C82 C81 C80 119.06(19) . .
F28 C82 C83 119.6(2) . .
F28 C82 C81 119.8(2) . .
C83 C82 C81 120.60(19) . .
F29 C83 C82 119.38(19) . .
F29 C83 C84 121.4(2) . .
C82 C83 C84 119.2(2) . .
F30 C84 C79 119.84(18) . .
F30 C84 C83 118.09(19) . .
C79 C84 C83 122.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C7 1.752(2) .
S1 C27 1.782(3) .
S2 C17 1.753(2) .
S2 C45 1.783(2) .
S3 C65 1.755(2) .
S3 C73 1.781(2) .
F1 C22 1.348(3) .
F2 C23 1.342(3) .
F3 C24 1.334(3) .
F4 C25 1.337(3) .
F5 C26 1.345(3) .
F11 C40 1.332(2) .
F12 C41 1.345(2) .
F13 C42 1.344(2) .
F14 C43 1.340(2) .
F15 C44 1.339(2) .
F16 C52 1.349(3) .
F17 C53 1.343(2) .
F18 C54 1.336(2) .
F19 C55 1.340(3) .
F20 C56 1.341(2) .
F21 C68 1.332(2) .
F22 C69 1.344(2) .
F23 C70 1.344(2) .
F24 C71 1.337(3) .
F25 C72 1.345(2) .
F26 C80 1.335(2) .
F27 C81 1.339(2) .
F28 C82 1.338(2) .
F29 C83 1.335(2) .
F30 C84 1.340(2) .
N1 C1 1.373(3) .
N1 C4 1.376(3) .
N1 H1N 0.8800 .
N2 C7 1.299(3) .
N2 C9 1.411(3) .
N3 C11 1.376(2) .
N3 C14 1.376(3) .
N3 H3N 0.8800 .
N4 C17 1.302(2) .
N4 C19 1.410(3) .
N5 C57 1.376(3) .
N5 C60 1.376(2) .
N5 H5N 0.8800 .
N6 C65 1.299(2) .
N6 C62 1.415(3) .
C1 C20 1.399(3) .
C1 C2 1.420(3) .
C2 C3 1.362(3) .
C2 H2 0.9500 .
C3 C4 1.429(3) .
C3 H3 0.9500 .
C4 C5 1.396(3) .
C5 C6 1.413(3) .
C5 C21 1.494(3) .
C6 C8 1.404(3) .
C6 C7 1.487(3) .
C8 C9 1.401(3) .
C8 H8 0.9500 .
C9 C10 1.407(3) .
C10 C11 1.388(3) .
C10 C33 1.502(3) .
C10 C33A 1.538(15) .
C11 C12 1.421(3) .
C12 C13 1.360(3) .
C12 H12 0.9500 .
C13 C14 1.433(3) .
C13 H13 0.9500 .
C14 C15 1.389(3) .
C15 C16 1.415(3) .
C15 C39 1.495(3) .
C16 C18 1.401(3) .
C16 C17 1.484(3) .
C18 C19 1.410(3) .
C18 H18 0.9500 .
C19 C20 1.405(3) .
C20 C51 1.491(3) .
C21 C22 1.382(3) .
C21 C26 1.386(3) .
C22 C23 1.372(3) .
C23 C24 1.376(4) .
C24 C25 1.381(4) .
C25 C26 1.379(3) .
C27 C32 1.386(3) .
C27 C28 1.388(3) .
C28 C29 1.376(4) .
C28 H28 0.9500 .
C29 C30 1.381(4) .
C29 H29 0.9500 .
C30 C31 1.372(4) .
C30 H30 0.9500 .
C31 C32 1.392(4) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.374(4) .
C33 C38 1.383(5) .
C34 F6 1.342(4) .
C34 C35 1.384(4) .
C35 F7 1.332(4) .
C35 C36 1.384(5) .
C36 F8 1.343(3) .
C36 C37 1.367(5) .
C37 F9 1.344(4) .
C37 C38 1.363(5) .
C38 F10 1.368(5) .
C33A C34A 1.371(17) .
C33A C38A 1.375(17) .
C34A F6A 1.356(17) .
C34A C35A 1.391(16) .
C35A F7A 1.343(16) .
C35A C36A 1.388(17) .
C36A F8A 1.363(16) .
C36A C37A 1.366(18) .
C37A F9A 1.345(17) .
C37A C38A 1.391(17) .
C38A F10A 1.348(16) .
C39 C44 1.387(3) .
C39 C40 1.394(3) .
C40 C41 1.378(3) .
C41 C42 1.376(3) .
C42 C43 1.379(3) .
C43 C44 1.377(3) .
C45 C50 1.386(3) .
C45 C46 1.387(3) .
C46 C47 1.396(3) .
C46 H46 0.9500 .
C47 C48 1.369(4) .
C47 H47 0.9500 .
C48 C49 1.372(4) .
C48 H48 0.9500 .
C49 C50 1.391(3) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 C52 1.388(3) .
C51 C56 1.388(3) .
C52 C53 1.382(3) .
C53 C54 1.370(3) .
C54 C55 1.376(3) .
C55 C56 1.383(3) .
C57 C66 1.402(3) 3_556
C57 C58 1.422(3) .
C58 C59 1.366(3) .
C58 H58 0.9500 .
C59 C60 1.423(3) .
C59 H59 0.9500 .
C60 C61 1.402(3) .
C61 C62 1.405(3) .
C61 C67 1.497(3) .
C62 C63 1.403(3) .
C63 C64 1.400(3) .
C63 H63 0.9500 .
C64 C66 1.410(3) .
C64 C65 1.489(3) .
C66 C57 1.402(3) 3_556
C66 C79 1.497(3) .
C67 C72 1.376(3) .
C67 C68 1.388(3) .
C68 C69 1.381(3) .
C69 C70 1.367(3) .
C70 C71 1.373(3) .
C71 C72 1.380(3) .
C73 C74 1.376(3) .
C73 C78 1.394(3) .
C74 C75 1.405(3) .
C74 H74 0.9500 .
C75 C76 1.381(4) .
C75 H75 0.9500 .
C76 C77 1.370(4) .
C76 H76 0.9500 .
C77 C78 1.383(3) .
C77 H77 0.9500 .
C78 H78 0.9500 .
C79 C84 1.375(3) .
C79 C80 1.391(3) .
C80 C81 1.384(3) .
C81 C82 1.377(3) .
C82 C83 1.374(3) .
C83 C84 1.383(3) .
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_4
C4 N1 C1 C20 -178.28(19) . .
C4 N1 C1 C2 2.3(2) . .
N1 C1 C2 C3 -1.1(2) . .
C20 C1 C2 C3 179.6(2) . .
C1 C2 C3 C4 -0.5(3) . .
C1 N1 C4 C5 175.0(2) . .
C1 N1 C4 C3 -2.6(2) . .
C2 C3 C4 N1 1.8(2) . .
C2 C3 C4 C5 -175.5(2) . .
N1 C4 C5 C6 8.5(3) . .
C3 C4 C5 C6 -174.5(2) . .
N1 C4 C5 C21 -173.52(19) . .
C3 C4 C5 C21 3.5(3) . .
C4 C5 C6 C8 20.7(4) . .
C21 C5 C6 C8 -157.2(2) . .
C4 C5 C6 C7 -160.0(2) . .
C21 C5 C6 C7 22.1(3) . .
C9 N2 C7 C6 -1.4(3) . .
C9 N2 C7 S1 173.72(16) . .
C8 C6 C7 N2 2.1(3) . .
C5 C6 C7 N2 -177.3(2) . .
C8 C6 C7 S1 -172.82(17) . .
C5 C6 C7 S1 7.8(3) . .
C27 S1 C7 N2 -4.7(2) . .
C27 S1 C7 C6 169.80(19) . .
C5 C6 C8 C9 177.5(2) . .
C7 C6 C8 C9 -1.9(2) . .
C6 C8 C9 C10 -176.2(2) . .
C6 C8 C9 N2 1.3(3) . .
C7 N2 C9 C8 0.1(3) . .
C7 N2 C9 C10 177.9(2) . .
C8 C9 C10 C11 -20.2(4) . .
N2 C9 C10 C11 162.4(2) . .
C8 C9 C10 C33 157.0(2) . .
N2 C9 C10 C33 -20.4(3) . .
C8 C9 C10 C33A 179.7(8) . .
N2 C9 C10 C33A 2.3(9) . .
C14 N3 C11 C10 -179.8(2) . .
C14 N3 C11 C12 0.3(2) . .
C9 C10 C11 N3 -8.4(4) . .
C33 C10 C11 N3 174.4(2) . .
C33A C10 C11 N3 149.8(8) . .
C9 C10 C11 C12 171.5(2) . .
C33 C10 C11 C12 -5.7(4) . .
C33A C10 C11 C12 -30.2(9) . .
N3 C11 C12 C13 -0.2(2) . .
C10 C11 C12 C13 179.9(2) . .
C11 C12 C13 C14 0.1(3) . .
C11 N3 C14 C15 -179.97(19) . .
C11 N3 C14 C13 -0.2(2) . .
C12 C13 C14 N3 0.1(2) . .
C12 C13 C14 C15 179.8(2) . .
N3 C14 C15 C16 7.3(3) . .
C13 C14 C15 C16 -172.4(2) . .
N3 C14 C15 C39 -175.29(18) . .
C13 C14 C15 C39 5.0(3) . .
C14 C15 C16 C18 20.0(4) . .
C39 C15 C16 C18 -157.4(2) . .
C14 C15 C16 C17 -156.8(2) . .
C39 C15 C16 C17 25.9(3) . .
C19 N4 C17 C16 0.2(2) . .
C19 N4 C17 S2 175.14(15) . .
C18 C16 C17 N4 -0.1(2) . .
C15 C16 C17 N4 177.3(2) . .
C18 C16 C17 S2 -174.77(16) . .
C15 C16 C17 S2 2.6(3) . .
C45 S2 C17 N4 -1.5(2) . .
C45 S2 C17 C16 172.71(19) . .
C15 C16 C18 C19 -177.4(2) . .
C17 C16 C18 C19 -0.1(2) . .
C16 C18 C19 C20 -179.6(2) . .
C16 C18 C19 N4 0.2(2) . .
C17 N4 C19 C20 179.60(19) . .
C17 N4 C19 C18 -0.3(2) . .
N1 C1 C20 C19 -14.0(3) . .
C2 C1 C20 C19 165.3(2) . .
N1 C1 C20 C51 161.6(2) . .
C2 C1 C20 C51 -19.2(3) . .
C18 C19 C20 C1 -14.3(4) . .
N4 C19 C20 C1 165.8(2) . .
C18 C19 C20 C51 170.0(2) . .
N4 C19 C20 C51 -9.8(3) . .
C4 C5 C21 C22 72.1(3) . .
C6 C5 C21 C22 -109.9(3) . .
C4 C5 C21 C26 -107.9(3) . .
C6 C5 C21 C26 70.1(3) . .
C26 C21 C22 F1 -176.3(2) . .
C5 C21 C22 F1 3.7(3) . .
C26 C21 C22 C23 0.6(4) . .
C5 C21 C22 C23 -179.4(2) . .
F1 C22 C23 F2 -1.8(3) . .
C21 C22 C23 F2 -178.7(2) . .
F1 C22 C23 C24 177.7(2) . .
C21 C22 C23 C24 0.8(4) . .
F2 C23 C24 F3 -0.8(4) . .
C22 C23 C24 F3 179.8(2) . .
F2 C23 C24 C25 177.8(2) . .
C22 C23 C24 C25 -1.6(4) . .
F3 C24 C25 F4 -0.1(4) . .
C23 C24 C25 F4 -178.7(3) . .
F3 C24 C25 C26 179.7(2) . .
C23 C24 C25 C26 1.1(4) . .
F4 C25 C26 F5 -0.3(4) . .
C24 C25 C26 F5 179.9(2) . .
F4 C25 C26 C21 -179.8(2) . .
C24 C25 C26 C21 0.3(4) . .
C22 C21 C26 F5 179.3(2) . .
C5 C21 C26 F5 -0.7(3) . .
C22 C21 C26 C25 -1.2(4) . .
C5 C21 C26 C25 178.8(2) . .
C7 S1 C27 C32 134.5(2) . .
C7 S1 C27 C28 -47.6(2) . .
C32 C27 C28 C29 -2.6(4) . .
S1 C27 C28 C29 179.5(2) . .
C27 C28 C29 C30 3.6(4) . .
C28 C29 C30 C31 -0.9(4) . .
C29 C30 C31 C32 -2.8(4) . .
C28 C27 C32 C31 -1.0(4) . .
S1 C27 C32 C31 177.0(2) . .
C30 C31 C32 C27 3.7(4) . .
C11 C10 C33 C34 -96.1(3) . .
C9 C10 C33 C34 86.4(3) . .
C33A C10 C33 C34 9(3) . .
C11 C10 C33 C38 86.9(4) . .
C9 C10 C33 C38 -90.5(3) . .
C33A C10 C33 C38 -168(3) . .
C38 C33 C34 F6 179.4(3) . .
C10 C33 C34 F6 2.3(4) . .
C38 C33 C34 C35 -0.8(5) . .
C10 C33 C34 C35 -177.9(3) . .
F6 C34 C35 F7 -1.2(5) . .
C33 C34 C35 F7 179.0(3) . .
F6 C34 C35 C36 -179.5(3) . .
C33 C34 C35 C36 0.7(5) . .
F7 C35 C36 F8 1.1(5) . .
C34 C35 C36 F8 179.4(3) . .
F7 C35 C36 C37 -178.4(3) . .
C34 C35 C36 C37 -0.1(5) . .
F8 C36 C37 F9 -0.5(4) . .
C35 C36 C37 F9 179.0(3) . .
F8 C36 C37 C38 -179.9(3) . .
C35 C36 C37 C38 -0.4(5) . .
F9 C37 C38 F10 -0.4(5) . .
C36 C37 C38 F10 179.1(3) . .
F9 C37 C38 C33 -179.1(3) . .
C36 C37 C38 C33 0.3(5) . .
C34 C33 C38 C37 0.2(5) . .
C10 C33 C38 C37 177.4(3) . .
C34 C33 C38 F10 -178.5(3) . .
C10 C33 C38 F10 -1.3(5) . .
C11 C10 C33A C34A -92(3) . .
C9 C10 C33A C34A 69(3) . .
C33 C10 C33A C34A -179(6) . .
C11 C10 C33A C38A 85(2) . .
C9 C10 C33A C38A -114(2) . .
C33 C10 C33A C38A -1.8(16) . .
C38A C33A C34A F6A -179(2) . .
C10 C33A C34A F6A -2(5) . .
C38A C33A C34A C35A 4(4) . .
C10 C33A C34A C35A -179(2) . .
F6A C34A C35A F7A 2(4) . .
C33A C34A C35A F7A 179(2) . .
F6A C34A C35A C36A -178(3) . .
C33A C34A C35A C36A -2(4) . .
F7A C35A C36A F8A 0(4) . .
C34A C35A C36A F8A -179(3) . .
F7A C35A C36A C37A 174(3) . .
C34A C35A C36A C37A -6(5) . .
F8A C36A C37A F9A -9(5) . .
C35A C36A C37A F9A 177(3) . .
F8A C36A C37A C38A -177(3) . .
C35A C36A C37A C38A 9(5) . .
C34A C33A C38A F10A -178(2) . .
C10 C33A C38A F10A 5(3) . .
C34A C33A C38A C37A 0(4) . .
C10 C33A C38A C37A -177(2) . .
F9A C37A C38A F10A 3(4) . .
C36A C37A C38A F10A 171(3) . .
F9A C37A C38A C33A -175(3) . .
C36A C37A C38A C33A -7(5) . .
C14 C15 C39 C44 -108.1(2) . .
C16 C15 C39 C44 69.4(3) . .
C14 C15 C39 C40 68.9(3) . .
C16 C15 C39 C40 -113.6(2) . .
C44 C39 C40 F11 -178.20(17) . .
C15 C39 C40 F11 4.7(3) . .
C44 C39 C40 C41 0.7(3) . .
C15 C39 C40 C41 -176.47(19) . .
F11 C40 C41 F12 -0.6(3) . .
C39 C40 C41 F12 -179.46(18) . .
F11 C40 C41 C42 178.92(18) . .
C39 C40 C41 C42 0.1(3) . .
F12 C41 C42 F13 -0.8(3) . .
C40 C41 C42 F13 179.70(18) . .
F12 C41 C42 C43 178.87(18) . .
C40 C41 C42 C43 -0.7(3) . .
F13 C42 C43 F14 -0.6(3) . .
C41 C42 C43 F14 179.76(18) . .
F13 C42 C43 C44 -179.84(17) . .
C41 C42 C43 C44 0.5(3) . .
F14 C43 C44 F15 -0.2(3) . .
C42 C43 C44 F15 178.99(17) . .
F14 C43 C44 C39 -178.99(17) . .
C42 C43 C44 C39 0.2(3) . .
C40 C39 C44 F15 -179.55(17) . .
C15 C39 C44 F15 -2.3(3) . .
C40 C39 C44 C43 -0.8(3) . .
C15 C39 C44 C43 176.39(18) . .
C17 S2 C45 C50 74.02(19) . .
C17 S2 C45 C46 -103.6(2) . .
C50 C45 C46 C47 -0.7(4) . .
S2 C45 C46 C47 176.89(19) . .
C45 C46 C47 C48 -0.3(4) . .
C46 C47 C48 C49 0.9(4) . .
C47 C48 C49 C50 -0.5(4) . .
C46 C45 C50 C49 1.2(3) . .
S2 C45 C50 C49 -176.48(18) . .
C48 C49 C50 C45 -0.6(4) . .
C1 C20 C51 C52 -60.0(3) . .
C19 C20 C51 C52 115.9(2) . .
C1 C20 C51 C56 125.9(2) . .
C19 C20 C51 C56 -58.3(3) . .
C56 C51 C52 F16 177.66(18) . .
C20 C51 C52 F16 3.1(3) . .
C56 C51 C52 C53 0.8(3) . .
C20 C51 C52 C53 -173.8(2) . .
F16 C52 C53 F17 0.5(3) . .
C51 C52 C53 F17 177.43(19) . .
F16 C52 C53 C54 -178.47(19) . .
C51 C52 C53 C54 -1.5(3) . .
F17 C53 C54 F18 1.7(3) . .
C52 C53 C54 F18 -179.41(19) . .
F17 C53 C54 C55 -178.4(2) . .
C52 C53 C54 C55 0.5(3) . .
F18 C54 C55 F19 0.4(3) . .
C53 C54 C55 F19 -179.5(2) . .
F18 C54 C55 C56 -179.0(2) . .
C53 C54 C55 C56 1.1(3) . .
F19 C55 C56 F20 -1.6(3) . .
C54 C55 C56 F20 177.8(2) . .
F19 C55 C56 C51 178.7(2) . .
C54 C55 C56 C51 -1.9(3) . .
C52 C51 C56 F20 -178.71(19) . .
C20 C51 C56 F20 -4.3(3) . .
C52 C51 C56 C55 0.9(3) . .
C20 C51 C56 C55 175.3(2) . .
C60 N5 C57 C66 -177.88(19) . 3_556
C60 N5 C57 C58 0.4(2) . .
N5 C57 C58 C59 -0.5(2) . .
C66 C57 C58 C59 177.7(2) 3_556 .
C57 C58 C59 C60 0.4(2) . .
C57 N5 C60 C61 173.2(2) . .
C57 N5 C60 C59 -0.2(2) . .
C58 C59 C60 N5 -0.1(2) . .
C58 C59 C60 C61 -173.2(2) . .
N5 C60 C61 C62 -4.9(3) . .
C59 C60 C61 C62 166.9(2) . .
N5 C60 C61 C67 -178.15(19) . .
C59 C60 C61 C67 -6.3(3) . .
C60 C61 C62 C63 10.7(4) . .
C67 C61 C62 C63 -176.1(2) . .
C60 C61 C62 N6 -162.3(2) . .
C67 C61 C62 N6 10.9(3) . .
C65 N6 C62 C63 -1.3(2) . .
C65 N6 C62 C61 173.11(19) . .
C61 C62 C63 C64 -172.3(2) . .
N6 C62 C63 C64 1.1(2) . .
C62 C63 C64 C66 175.4(2) . .
C62 C63 C64 C65 -0.4(2) . .
C62 N6 C65 C64 1.1(2) . .
C62 N6 C65 S3 -175.13(15) . .
C63 C64 C65 N6 -0.4(2) . .
C66 C64 C65 N6 -176.3(2) . .
C63 C64 C65 S3 175.69(16) . .
C66 C64 C65 S3 -0.2(3) . .
C73 S3 C65 N6 8.8(2) . .
C73 S3 C65 C64 -166.94(18) . .
C63 C64 C66 C57 -12.9(4) . 3_556
C65 C64 C66 C57 162.0(2) . 3_556
C63 C64 C66 C79 166.4(2) . .
C65 C64 C66 C79 -18.7(3) . .
C60 C61 C67 C72 -84.3(3) . .
C62 C61 C67 C72 101.9(2) . .
C60 C61 C67 C68 96.5(2) . .
C62 C61 C67 C68 -77.4(3) . .
C72 C67 C68 F21 178.2(2) . .
C61 C67 C68 F21 -2.5(3) . .
C72 C67 C68 C69 -2.0(3) . .
C61 C67 C68 C69 177.3(2) . .
F21 C68 C69 F22 -0.1(3) . .
C67 C68 C69 F22 -179.9(2) . .
F21 C68 C69 C70 -178.4(2) . .
C67 C68 C69 C70 1.8(3) . .
F22 C69 C70 F23 1.3(3) . .
C68 C69 C70 F23 179.6(2) . .
F22 C69 C70 C71 -178.4(2) . .
C68 C69 C70 C71 -0.1(4) . .
F23 C70 C71 F24 -1.5(4) . .
C69 C70 C71 F24 178.2(2) . .
F23 C70 C71 C72 179.0(2) . .
C69 C70 C71 C72 -1.3(4) . .
C68 C67 C72 F25 -179.4(2) . .
C61 C67 C72 F25 1.4(3) . .
C68 C67 C72 C71 0.6(3) . .
C61 C67 C72 C71 -178.7(2) . .
F24 C71 C72 F25 1.5(4) . .
C70 C71 C72 F25 -179.0(2) . .
F24 C71 C72 C67 -178.4(2) . .
C70 C71 C72 C67 1.1(4) . .
C65 S3 C73 C74 113.73(18) . .
C65 S3 C73 C78 -66.06(19) . .
C78 C73 C74 C75 1.0(3) . .
S3 C73 C74 C75 -178.76(18) . .
C73 C74 C75 C76 0.7(4) . .
C74 C75 C76 C77 -1.5(4) . .
C75 C76 C77 C78 0.6(4) . .
C76 C77 C78 C73 1.2(4) . .
C74 C73 C78 C77 -2.0(3) . .
S3 C73 C78 C77 177.81(17) . .
C57 C66 C79 C84 107.4(2) 3_556 .
C64 C66 C79 C84 -72.0(3) . .
C57 C66 C79 C80 -70.7(2) 3_556 .
C64 C66 C79 C80 109.8(2) . .
C84 C79 C80 F26 178.05(17) . .
C66 C79 C80 F26 -3.7(3) . .
C84 C79 C80 C81 -0.5(3) . .
C66 C79 C80 C81 177.72(18) . .
F26 C80 C81 F27 1.4(3) . .
C79 C80 C81 F27 179.93(18) . .
F26 C80 C81 C82 -179.43(18) . .
C79 C80 C81 C82 -0.9(3) . .
F27 C81 C82 F28 1.6(3) . .
C80 C81 C82 F28 -177.67(18) . .
F27 C81 C82 C83 -178.64(18) . .
C80 C81 C82 C83 2.1(3) . .
F28 C82 C83 F29 -0.8(3) . .
C81 C82 C83 F29 179.41(18) . .
F28 C82 C83 C84 177.79(18) . .
C81 C82 C83 C84 -2.0(3) . .
C80 C79 C84 F30 179.31(17) . .
C66 C79 C84 F30 1.1(3) . .
C80 C79 C84 C83 0.6(3) . .
C66 C79 C84 C83 -177.57(18) . .
F29 C83 C84 F30 0.4(3) . .
C82 C83 C84 F30 -178.10(17) . .
F29 C83 C84 C79 179.15(18) . .
C82 C83 C84 C79 0.6(3) . .
