#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/99/4109946.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_4109946
loop_
_publ_author_name
'Shigeki Mori'
'Kil Suk Kim'
'Zin Seok Yoon'
'Su Bum Noh'
'Dongho Kim'
'Atsuhiro Osuka'
_publ_section_title
;
 Peripheral Fabrications of a Bis-Gold(III) Complex of
 [26]Hexaphyrin(1.1.1.1.1.1) and Aromatic versus Antiaromatic Effect on
 Two-Photon Absorption Cross Section
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11344
_journal_page_last               11345
_journal_paper_doi               10.1021/ja0744908
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C121.5 H56 Au2 Cl F30 N6 O1.5'
_chemical_formula_weight         2623.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.052(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.078(5)
_cell_length_b                   33.677(6)
_cell_length_c                   25.573(5)
_cell_measurement_reflns_used    5675
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.36
_cell_volume                     20857(7)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.2435
_diffrn_reflns_av_sigmaI/netI    0.1593
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            99760
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    2.947
_exptl_absorpt_correction_T_max  0.7571
_exptl_absorpt_correction_T_min  0.3853
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       prism
_exptl_crystal_F_000             10272
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.068
_refine_diff_density_min         -1.873
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1426
_refine_ls_number_reflns         18372
_refine_ls_number_restraints     1058
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.0847
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0979P)²+370.0478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.2434
_reflns_number_gt                10516
_reflns_number_total             18372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0744908si20070619_091508.cif
_cod_data_source_block           60124mo
_cod_original_cell_volume        20856(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C121.50 H56 Au2 Cl F30 N6 O1.50'
_cod_database_code               4109946
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Au1 Au 0.85462(2) 0.228443(16) 0.63622(2) 0.03094(18) Uani 1 1 d .
Au2 Au 0.95502(2) 0.311192(16) 0.58564(2) 0.03148(18) Uani 1 1 d .
C1 C 0.8392(7) 0.1476(4) 0.6874(6) 0.043(3) Uani 1 1 d U
C2 C 0.8567(7) 0.1064(5) 0.6880(7) 0.047(3) Uani 1 1 d U
C3 C 0.8790(7) 0.1018(5) 0.6448(7) 0.047(3) Uani 1 1 d U
C4 C 0.8798(7) 0.1396(4) 0.6210(6) 0.039(3) Uani 1 1 d U
C5 C 0.9048(6) 0.1491(4) 0.5803(6) 0.036(3) Uani 1 1 d U
C6 C 0.9211(6) 0.1878(4) 0.5691(6) 0.037(3) Uani 1 1 d U
C7 C 0.9098(6) 0.2263(4) 0.5936(5) 0.029(3) Uani 1 1 d U
C8 C 0.9422(6) 0.2533(4) 0.5759(6) 0.035(3) Uani 1 1 d U
C9 C 0.9707(7) 0.2305(4) 0.5429(6) 0.039(3) Uani 1 1 d U
C10 C 1.0132(7) 0.2422(5) 0.5210(7) 0.047(3) Uani 1 1 d U
C11 C 1.0417(7) 0.2775(5) 0.5308(7) 0.047(3) Uani 1 1 d U
C12 C 1.0933(7) 0.2887(5) 0.5162(8) 0.058(3) Uani 1 1 d U
C13 C 1.1075(8) 0.3250(5) 0.5384(8) 0.059(3) Uani 1 1 d U
C14 C 1.0649(7) 0.3380(5) 0.5634(7) 0.046(3) Uani 1 1 d U
C15 C 1.0616(7) 0.3766(5) 0.5854(7) 0.048(3) Uani 1 1 d U
C16 C 1.0148(7) 0.3920(4) 0.5968(6) 0.043(3) Uani 1 1 d U
C17 C 1.0073(8) 0.4334(5) 0.6084(7) 0.052(3) Uani 1 1 d U
C18 C 0.9554(8) 0.4383(5) 0.6107(7) 0.053(3) Uani 1 1 d U
C19 C 0.9304(7) 0.4002(4) 0.6013(6) 0.044(3) Uani 1 1 d U
C20 C 0.8756(7) 0.3905(4) 0.6014(6) 0.043(3) Uani 1 1 d U
C21 C 0.8562(6) 0.3516(4) 0.6061(6) 0.039(3) Uani 1 1 d U
C22 C 0.8858(6) 0.3136(4) 0.6085(6) 0.030(3) Uani 1 1 d U
C23 C 0.8515(6) 0.2868(4) 0.6235(6) 0.032(3) Uani 1 1 d U
C24 C 0.8051(7) 0.3093(4) 0.6302(6) 0.041(3) Uani 1 1 d U
C25 C 0.7614(7) 0.2983(5) 0.6524(6) 0.043(3) Uani 1 1 d U
C26 C 0.7578(7) 0.2624(5) 0.6776(7) 0.048(3) Uani 1 1 d U
C27 C 0.7186(9) 0.2505(6) 0.7090(8) 0.068(3) Uani 1 1 d U
C28 C 0.7325(9) 0.2137(6) 0.7269(9) 0.075(3) Uani 1 1 d U
C29 C 0.7782(8) 0.2006(5) 0.7065(7) 0.051(3) Uani 1 1 d U
C30 C 0.8035(8) 0.1633(5) 0.7152(7) 0.052(3) Uani 1 1 d U
C31 C 0.8558(8) 0.0748(5) 0.7285(8) 0.057(3) Uani 1 1 d U
C32 C 0.8273(9) 0.0401(5) 0.7154(8) 0.067(4) Uani 1 1 d U
H32 H 0.8071 0.0359 0.6789 0.081 Uiso 1 1 calc R
C33 C 0.8269(9) 0.0111(6) 0.7529(9) 0.075(4) Uani 1 1 d U
H33 H 0.8053 -0.0122 0.7426 0.089 Uiso 1 1 calc R
C34 C 0.8587(9) 0.0160(6) 0.8068(10) 0.082(4) Uani 1 1 d U
H34 H 0.8597 -0.0044 0.8327 0.099 Uiso 1 1 calc R
C35 C 0.8870(9) 0.0491(6) 0.8210(9) 0.080(4) Uani 1 1 d U
H35 H 0.9074 0.0531 0.8575 0.096 Uiso 1 1 calc R
C36 C 0.8866(8) 0.0793(6) 0.7810(8) 0.070(4) Uani 1 1 d U
H36 H 0.9081 0.1026 0.7911 0.084 Uiso 1 1 calc R
C37 C 0.8992(8) 0.0631(5) 0.6304(8) 0.059(3) Uani 1 1 d U
C38 C 0.8672(9) 0.0377(5) 0.5940(8) 0.066(4) Uani 1 1 d U
H38 H 0.8308 0.0458 0.5760 0.079 Uiso 1 1 calc R
C39 C 0.8853(10) 0.0007(6) 0.5818(9) 0.072(4) Uani 1 1 d U
H39 H 0.8614 -0.0165 0.5568 0.087 Uiso 1 1 calc R
C40 C 0.9362(10) -0.0101(6) 0.6058(10) 0.080(4) Uani 1 1 d U
H40 H 0.9484 -0.0355 0.5976 0.096 Uiso 1 1 calc R
C41 C 0.9727(10) 0.0135(6) 0.6420(10) 0.084(4) Uani 1 1 d U
H41 H 1.0096 0.0051 0.6572 0.101 Uiso 1 1 calc R
C42 C 0.9537(9) 0.0515(6) 0.6564(9) 0.077(4) Uani 1 1 d U
H42 H 0.9771 0.0682 0.6826 0.092 Uiso 1 1 calc R
C43 C 0.9223(7) 0.1171(4) 0.5485(7) 0.044(3) Uani 1 1 d U
C44 C 0.8827(8) 0.0989(5) 0.5074(7) 0.048(3) Uani 1 1 d U
C45 C 0.8939(8) 0.0694(5) 0.4734(7) 0.056(3) Uani 1 1 d U
C46 C 0.9478(8) 0.0575(5) 0.4835(7) 0.054(3) Uani 1 1 d U
C47 C 0.9878(8) 0.0747(5) 0.5234(8) 0.058(3) Uani 1 1 d U
C48 C 0.9754(8) 0.1036(5) 0.5551(8) 0.056(3) Uani 1 1 d U
C49 C 1.0354(9) 0.2102(6) 0.4915(9) 0.069(3) Uani 1 1 d U
C50 C 1.0229(11) 0.2062(8) 0.4385(11) 0.092(4) Uani 1 1 d U
C51 C 1.0408(11) 0.1760(8) 0.4098(11) 0.102(4) Uani 1 1 d U
C52 C 1.0738(11) 0.1482(8) 0.4382(12) 0.102(4) Uani 1 1 d U
C53 C 1.0892(11) 0.1501(8) 0.4911(13) 0.107(4) Uani 1 1 d U
C54 C 1.0706(11) 0.1809(7) 0.5159(12) 0.091(4) Uani 1 1 d U
C55 C 1.1224(10) 0.2661(6) 0.4829(11) 0.081(4) Uani 1 1 d U
C56 C 1.1083(11) 0.2694(7) 0.4283(12) 0.097(5) Uani 1 1 d U
H56 H 1.0791 0.2867 0.4110 0.117 Uiso 1 1 calc R
C57 C 1.1364(12) 0.2472(8) 0.3962(12) 0.105(5) Uani 1 1 d U
H57 H 1.1241 0.2483 0.3579 0.126 Uiso 1 1 calc R
C58 C 1.1782(11) 0.2259(8) 0.4190(13) 0.105(5) Uani 1 1 d U
H58 H 1.1972 0.2121 0.3968 0.126 Uiso 1 1 calc R
C59 C 1.1966(12) 0.2220(8) 0.4743(13) 0.110(5) Uani 1 1 d U
H59 H 1.2275 0.2059 0.4912 0.132 Uiso 1 1 calc R
C60 C 1.1655(10) 0.2442(7) 0.5047(12) 0.103(5) Uani 1 1 d U
H60 H 1.1772 0.2429 0.5431 0.124 Uiso 1 1 calc R
C61 C 1.1579(10) 0.3467(7) 0.5309(11) 0.088(4) Uani 1 1 d U
C62 C 1.1555(10) 0.3646(7) 0.4816(11) 0.096(5) Uani 1 1 d U
H62 H 1.1218 0.3643 0.4540 0.115 Uiso 1 1 calc R
C63 C 1.2011(11) 0.3827(7) 0.4720(13) 0.103(5) Uani 1 1 d U
H63 H 1.1995 0.3944 0.4378 0.124 Uiso 1 1 calc R
C64 C 1.2470(11) 0.3836(8) 0.5113(13) 0.107(5) Uani 1 1 d U
H64 H 1.2779 0.3963 0.5037 0.128 Uiso 1 1 calc R
C65 C 1.2543(11) 0.3680(8) 0.5619(13) 0.109(5) Uani 1 1 d U
H65 H 1.2879 0.3704 0.5894 0.131 Uiso 1 1 calc R
C66 C 1.2055(10) 0.3469(7) 0.5702(13) 0.106(5) Uani 1 1 d U
H66 H 1.2077 0.3334 0.6034 0.127 Uiso 1 1 calc R
C67 C 1.1118(8) 0.4019(6) 0.5935(8) 0.063(3) Uani 1 1 d U
C68 C 1.1192(8) 0.4291(6) 0.5554(8) 0.062(3) Uani 1 1 d U
C69 C 1.1638(9) 0.4529(6) 0.5642(8) 0.073(4) Uani 1 1 d U
C70 C 1.2025(10) 0.4516(7) 0.6113(10) 0.093(4) Uani 1 1 d U
C71 C 1.1982(11) 0.4242(8) 0.6476(11) 0.103(5) Uani 1 1 d U
C72 C 1.1527(9) 0.4017(7) 0.6390(9) 0.088(4) Uani 1 1 d U
C73 C 1.0475(9) 0.4670(6) 0.6185(9) 0.073(4) Uani 1 1 d U
C74 C 1.0423(10) 0.4959(6) 0.5786(10) 0.087(4) Uani 1 1 d U
H74 H 1.0153 0.4924 0.5451 0.104 Uiso 1 1 calc R
C75 C 1.0756(10) 0.5300(7) 0.5858(11) 0.098(5) Uani 1 1 d U
H75 H 1.0718 0.5497 0.5585 0.118 Uiso 1 1 calc R
C76 C 1.1128(11) 0.5332(7) 0.6335(11) 0.101(5) Uani 1 1 d U
H76 H 1.1353 0.5563 0.6393 0.121 Uiso 1 1 calc R
C77 C 1.1213(11) 0.5060(7) 0.6748(11) 0.098(5) Uani 1 1 d U
H77 H 1.1491 0.5098 0.7076 0.118 Uiso 1 1 calc R
C78 C 1.0868(10) 0.4720(7) 0.6661(10) 0.086(4) Uani 1 1 d U
H78 H 1.0910 0.4526 0.6938 0.103 Uiso 1 1 calc R
C79 C 0.9346(9) 0.4749(5) 0.6278(8) 0.068(3) Uani 1 1 d U
C80 C 0.9095(9) 0.5027(6) 0.5905(9) 0.077(4) Uani 1 1 d U
H80 H 0.9038 0.4974 0.5530 0.092 Uiso 1 1 calc R
C81 C 0.8922(10) 0.5388(6) 0.6070(9) 0.085(4) Uani 1 1 d U
H81 H 0.8738 0.5577 0.5809 0.102 Uiso 1 1 calc R
C82 C 0.9019(10) 0.5468(7) 0.6607(10) 0.091(4) Uani 1 1 d U
H82 H 0.8903 0.5715 0.6718 0.109 Uiso 1 1 calc R
C83 C 0.9268(10) 0.5211(6) 0.6976(10) 0.089(4) Uani 1 1 d U
H83 H 0.9338 0.5272 0.7350 0.107 Uiso 1 1 calc R
C84 C 0.9426(10) 0.4851(6) 0.6810(9) 0.082(4) Uani 1 1 d U
H84 H 0.9600 0.4665 0.7079 0.098 Uiso 1 1 calc R
C85 C 0.8345(8) 0.4231(5) 0.6009(9) 0.063(3) Uani 1 1 d U
C86 C 0.8057(9) 0.4391(6) 0.5530(10) 0.073(4) Uani 1 1 d U
C87 C 0.7648(10) 0.4688(7) 0.5516(12) 0.088(4) Uani 1 1 d U
C88 C 0.7563(11) 0.4804(7) 0.6005(13) 0.098(4) Uani 1 1 d U
C89 C 0.7853(11) 0.4668(7) 0.6460(12) 0.096(4) Uani 1 1 d U
C90 C 0.8236(10) 0.4378(6) 0.6471(11) 0.082(4) Uani 1 1 d U
C91 C 0.7164(7) 0.3283(5) 0.6493(7) 0.045(3) Uani 1 1 d U
C92 C 0.6647(7) 0.3248(5) 0.6158(7) 0.050(3) Uani 1 1 d U
C93 C 0.6246(8) 0.3519(6) 0.6137(8) 0.059(3) Uani 1 1 d U
C94 C 0.6335(8) 0.3839(6) 0.6449(8) 0.064(4) Uani 1 1 d U
C95 C 0.6844(8) 0.3899(6) 0.6772(9) 0.068(4) Uani 1 1 d U
C96 C 0.7273(8) 0.3614(6) 0.6822(8) 0.060(3) Uani 1 1 d U
C97 C 0.6782(7) 0.2751(5) 0.7267(7) 0.096(4) Uani 1 1 d GU
C98 C 0.6228(8) 0.2662(4) 0.7043(6) 0.108(5) Uani 1 1 d GU
H98 H 0.6128 0.2461 0.6774 0.129 Uiso 1 1 calc R
C99 C 0.5822(6) 0.2867(6) 0.7212(7) 0.121(5) Uani 1 1 d GU
H99 H 0.5443 0.2806 0.7059 0.145 Uiso 1 1 calc R
C100 C 0.5969(8) 0.3160(5) 0.7606(7) 0.123(5) Uani 1 1 d GU
H100 H 0.5691 0.3300 0.7721 0.148 Uiso 1 1 calc R
C101 C 0.6523(9) 0.3249(5) 0.7829(6) 0.125(5) Uani 1 1 d GU
H101 H 0.6624 0.3450 0.8098 0.150 Uiso 1 1 calc R
C102 C 0.6929(6) 0.3044(5) 0.7660(7) 0.117(5) Uani 1 1 d GU
H102 H 0.7308 0.3105 0.7813 0.140 Uiso 1 1 calc R
C103 C 0.6997(8) 0.1908(6) 0.7580(8) 0.118(5) Uani 1 1 d GU
C104 C 0.6549(9) 0.1686(6) 0.7294(6) 0.140(6) Uani 1 1 d GU
H104 H 0.6485 0.1652 0.6914 0.168 Uiso 1 1 calc R
C105 C 0.6193(8) 0.1513(6) 0.7565(9) 0.152(6) Uani 1 1 d GU
H105 H 0.5886 0.1361 0.7370 0.182 Uiso 1 1 calc R
C106 C 0.6285(8) 0.1563(6) 0.8121(9) 0.149(6) Uani 1 1 d GU
H106 H 0.6042 0.1446 0.8305 0.179 Uiso 1 1 calc R
C107 C 0.6734(10) 0.1786(6) 0.8406(6) 0.145(6) Uani 1 1 d GU
H107 H 0.6797 0.1820 0.8786 0.173 Uiso 1 1 calc R
C108 C 0.7089(8) 0.1958(6) 0.8136(8) 0.138(6) Uani 1 1 d GU
H108 H 0.7396 0.2110 0.8331 0.165 Uiso 1 1 calc R
C109 C 0.7853(10) 0.1371(6) 0.7541(8) 0.080(4) Uani 1 1 d U
C110 C 0.7469(11) 0.1097(8) 0.7408(11) 0.100(4) Uani 1 1 d U
C111 C 0.7299(13) 0.0862(8) 0.7807(12) 0.119(5) Uani 1 1 d U
C112 C 0.7505(14) 0.0937(9) 0.8299(12) 0.127(5) Uani 1 1 d U
C113 C 0.7858(14) 0.1178(10) 0.8427(12) 0.133(5) Uani 1 1 d U
C114 C 0.8041(12) 0.1412(9) 0.8077(10) 0.112(4) Uani 1 1 d U
F1 F 0.8295(4) 0.1101(3) 0.4970(4) 0.065(3) Uani 1 1 d U
F2 F 0.8554(5) 0.0523(3) 0.4360(4) 0.078(3) Uani 1 1 d U
F3 F 0.9620(5) 0.0286(3) 0.4537(4) 0.075(3) Uani 1 1 d U
F4 F 1.0402(5) 0.0625(3) 0.5325(6) 0.094(4) Uani 1 1 d U
F5 F 1.0139(4) 0.1191(3) 0.5948(5) 0.075(3) Uani 1 1 d U
F6 F 0.9881(7) 0.2333(5) 0.4099(5) 0.127(5) Uani 1 1 d U
F7 F 1.0250(9) 0.1735(6) 0.3580(7) 0.166(6) Uani 1 1 d U
F8 F 1.0923(6) 0.1193(4) 0.4124(7) 0.131(5) Uani 1 1 d U
F9 F 1.1218(8) 0.1226(5) 0.5169(9) 0.181(7) Uani 1 1 d U
F10 F 1.0878(7) 0.1818(5) 0.5695(8) 0.146(6) Uani 1 1 d U
F11 F 1.0810(5) 0.4306(3) 0.5087(4) 0.076(3) Uani 1 1 d U
F12 F 1.1696(5) 0.4785(4) 0.5261(5) 0.095(4) Uani 1 1 d U
F13 F 1.2475(6) 0.4756(4) 0.6194(6) 0.124(5) Uani 1 1 d U
F14 F 1.2390(7) 0.4221(5) 0.6943(7) 0.162(7) Uani 1 1 d U
F15 F 1.1495(6) 0.3759(5) 0.6792(6) 0.130(5) Uani 1 1 d U
F16 F 0.8140(5) 0.4264(3) 0.5081(5) 0.077(3) Uani 1 1 d U
F17 F 0.7374(6) 0.4828(4) 0.5051(8) 0.126(5) Uani 1 1 d U
F18 F 0.7177(6) 0.5103(4) 0.5968(9) 0.142(5) Uani 1 1 d U
F19 F 0.7798(7) 0.4807(5) 0.6954(8) 0.146(5) Uani 1 1 d U
F20 F 0.8524(7) 0.4236(4) 0.6948(6) 0.114(5) Uani 1 1 d U
F21 F 0.6535(4) 0.2923(3) 0.5843(4) 0.069(3) Uani 1 1 d U
F22 F 0.5732(4) 0.3465(4) 0.5804(5) 0.084(3) Uani 1 1 d U
F23 F 0.5939(5) 0.4111(4) 0.6418(5) 0.090(4) Uani 1 1 d U
F24 F 0.6948(5) 0.4225(4) 0.7072(6) 0.104(4) Uani 1 1 d U
F25 F 0.7747(4) 0.3681(3) 0.7158(5) 0.080(3) Uani 1 1 d U
F26 F 0.7253(7) 0.1020(5) 0.6883(7) 0.146(6) Uani 1 1 d U
F27 F 0.6895(8) 0.0611(5) 0.7631(8) 0.172(6) Uani 1 1 d U
F28 F 0.7279(8) 0.0727(5) 0.8651(8) 0.161(6) Uani 1 1 d U
F29 F 0.8046(10) 0.1306(8) 0.8986(8) 0.208(8) Uani 1 1 d U
F30 F 0.8412(8) 0.1716(6) 0.8264(6) 0.168(6) Uani 1 1 d U
N1 N 0.8573(5) 0.1673(3) 0.6492(5) 0.040(3) Uani 1 1 d U
N2 N 0.9548(5) 0.1922(3) 0.5372(5) 0.040(3) Uani 1 1 d U
N3 N 1.0264(5) 0.3090(3) 0.5580(5) 0.036(2) Uani 1 1 d U
N4 N 0.9672(5) 0.3725(3) 0.5946(5) 0.040(3) Uani 1 1 d U
N5 N 0.8066(5) 0.3484(4) 0.6160(5) 0.041(3) Uani 1 1 d U
N6 N 0.7932(5) 0.2301(3) 0.6770(5) 0.041(3) Uani 1 1 d U
C1H C 0.2446(12) 0.1911(8) 0.9814(11) 0.138(10) Uani 1 1 d U
H1HA H 0.2251 0.1698 0.9580 0.207 Uiso 1 1 calc R
H1HB H 0.2198 0.2138 0.9795 0.207 Uiso 1 1 calc R
H1HC H 0.2564 0.1815 1.0188 0.207 Uiso 1 1 calc R
C2H C 0.2962(15) 0.2040(10) 0.9621(14) 0.155(8) Uani 1 1 d U
H2HA H 0.2838 0.2191 0.9279 0.186 Uiso 1 1 calc R
H2HB H 0.3194 0.2218 0.9896 0.186 Uiso 1 1 calc R
C3H C 0.3307(16) 0.1689(10) 0.9530(14) 0.159(8) Uani 1 1 d U
H3HA H 0.3076 0.1515 0.9248 0.190 Uiso 1 1 calc R
H3HB H 0.3418 0.1533 0.9869 0.190 Uiso 1 1 calc R
C4H C 0.3867(16) 0.1814(10) 0.9344(15) 0.164(8) Uani 1 1 d U
H4HA H 0.3753 0.1945 0.8986 0.196 Uiso 1 1 calc R
H4HB H 0.4078 0.2010 0.9606 0.196 Uiso 1 1 calc R
C5H C 0.4250(17) 0.1463(11) 0.9308(15) 0.171(8) Uani 1 1 d U
H5HA H 0.4028 0.1246 0.9096 0.205 Uiso 1 1 calc R
H5HB H 0.4419 0.1361 0.9677 0.205 Uiso 1 1 calc R
C6H C 0.4714(17) 0.1581(11) 0.9039(16) 0.177(9) Uani 1 1 d U
H6HA H 0.4543 0.1704 0.8683 0.212 Uiso 1 1 calc R
H6HB H 0.4951 0.1784 0.9267 0.212 Uiso 1 1 calc R
C7H C 0.5071(17) 0.1239(11) 0.8955(17) 0.190(12) Uani 1 1 d U
H7HA H 0.5269 0.1130 0.9308 0.285 Uiso 1 1 calc R
H7HB H 0.5338 0.1333 0.8763 0.285 Uiso 1 1 calc R
H7HC H 0.4839 0.1032 0.8741 0.285 Uiso 1 1 calc R
C1S C 1.0000 0.9483(19) 0.7500 0.58(12) Uiso 1 2 d SD
Cl1S Cl 0.9959(14) 0.9096(10) 0.7034(15) 0.271(14) Uiso 0.50 1 d PD
Cl2S Cl 0.9298(10) 0.9453(12) 0.7376(16) 0.306(17) Uiso 0.50 1 d PD
O1W O 0.0000 0.170(2) 0.7500 0.36(4) Uiso 1 2 d S
O2W O 0.1119(18) 0.2736(12) 0.6985(18) 0.30(2) Uiso 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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'
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
C7 Au1 C23 87.1(5) . .
C7 Au1 N6 176.8(6) . .
C23 Au1 N6 93.0(5) . .
C7 Au1 N1 93.1(5) . .
C23 Au1 N1 179.6(6) . .
N6 Au1 N1 86.8(4) . .
C22 Au2 C8 87.2(6) . .
C22 Au2 N4 92.4(5) . .
C8 Au2 N4 178.9(6) . .
C22 Au2 N3 177.5(6) . .
C8 Au2 N3 92.8(5) . .
N4 Au2 N3 87.6(4) . .
N1 C1 C30 124.6(15) . .
N1 C1 C2 108.5(12) . .
C30 C1 C2 126.3(14) . .
C3 C2 C1 106.5(13) . .
C3 C2 C31 124.3(15) . .
C1 C2 C31 129.0(14) . .
C2 C3 C4 107.4(14) . .
C2 C3 C37 122.6(14) . .
C4 C3 C37 130.0(14) . .
N1 C4 C5 124.2(13) . .
N1 C4 C3 109.2(12) . .
C5 C4 C3 126.2(14) . .
C4 C5 C6 125.1(13) . .
C4 C5 C43 120.0(13) . .
C6 C5 C43 114.6(12) . .
N2 C6 C5 119.4(13) . .
N2 C6 C7 112.4(12) . .
C5 C6 C7 127.9(12) . .
C8 C7 C6 103.9(10) . .
C8 C7 Au1 136.0(10) . .
C6 C7 Au1 119.9(9) . .
C7 C8 C9 105.3(12) . .
C7 C8 Au2 134.5(10) . .
C9 C8 Au2 120.2(10) . .
N2 C9 C10 117.8(13) . .
N2 C9 C8 113.0(12) . .
C10 C9 C8 129.0(14) . .
C11 C10 C9 126.1(14) . .
C11 C10 C49 118.0(14) . .
C9 C10 C49 115.0(14) . .
N3 C11 C10 124.0(13) . .
N3 C11 C12 107.9(13) . .
C10 C11 C12 128.1(14) . .
C13 C12 C55 126.5(16) . .
C13 C12 C11 105.8(14) . .
C55 C12 C11 127.7(16) . .
C12 C13 C14 108.4(14) . .
C12 C13 C61 121.2(16) . .
C14 C13 C61 130.1(16) . .
N3 C14 C15 125.7(14) . .
N3 C14 C13 108.8(13) . .
C15 C14 C13 125.2(14) . .
C16 C15 C14 124.4(14) . .
C16 C15 C67 119.3(15) . .
C14 C15 C67 116.2(15) . .
N4 C16 C15 126.8(14) . .
N4 C16 C17 108.4(14) . .
C15 C16 C17 124.6(14) . .
C18 C17 C16 108.1(14) . .
C18 C17 C73 121.7(16) . .
C16 C17 C73 130.2(17) . .
C17 C18 C19 106.0(15) . .
C17 C18 C79 123.5(16) . .
C19 C18 C79 129.9(17) . .
N4 C19 C20 122.3(13) . .
N4 C19 C18 111.0(14) . .
C20 C19 C18 126.7(15) . .
C19 C20 C21 125.0(14) . .
C19 C20 C85 119.7(14) . .
C21 C20 C85 115.2(14) . .
N5 C21 C20 116.7(14) . .
N5 C21 C22 113.9(12) . .
C20 C21 C22 128.8(13) . .
C23 C22 C21 103.7(11) . .
C23 C22 Au2 136.3(11) . .
C21 C22 Au2 119.7(9) . .
C22 C23 C24 106.0(12) . .
C22 C23 Au1 134.0(11) . .
C24 C23 Au1 120.0(10) . .
N5 C24 C25 116.0(13) . .
N5 C24 C23 113.3(13) . .
C25 C24 C23 130.5(14) . .
C26 C25 C24 124.6(15) . .
C26 C25 C91 118.4(13) . .
C24 C25 C91 117.0(14) . .
C25 C26 N6 123.7(13) . .
C25 C26 C27 128.4(15) . .
N6 C26 C27 107.9(14) . .
C28 C27 C97 123.8(15) . .
C28 C27 C26 106.7(16) . .
C97 C27 C26 128.8(16) . .
C27 C28 C29 108.6(15) . .
C27 C28 C103 121.9(18) . .
C29 C28 C103 129.2(18) . .
N6 C29 C30 124.5(13) . .
N6 C29 C28 109.7(15) . .
C30 C29 C28 125.8(15) . .
C1 C30 C29 125.9(14) . .
C1 C30 C109 117.9(16) . .
C29 C30 C109 115.8(15) . .
C32 C31 C36 117.4(17) . .
C32 C31 C2 122.8(18) . .
C36 C31 C2 119.7(16) . .
C31 C32 C33 123(2) . .
C31 C32 H32 118.7 . .
C33 C32 H32 118.7 . .
C32 C33 C34 119.6(19) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C35 C34 C33 120(2) . .
C35 C34 H34 120.2 . .
C33 C34 H34 120.2 . .
C34 C35 C36 120(2) . .
C34 C35 H35 120.1 . .
C36 C35 H35 120.1 . .
C31 C36 C35 121.0(19) . .
C31 C36 H36 119.5 . .
C35 C36 H36 119.5 . .
C38 C37 C42 118.5(18) . .
C38 C37 C3 123.0(19) . .
C42 C37 C3 118.5(18) . .
C37 C38 C39 123(2) . .
C37 C38 H38 118.4 . .
C39 C38 H38 118.4 . .
C40 C39 C38 118(2) . .
C40 C39 H39 120.8 . .
C38 C39 H39 120.8 . .
C39 C40 C41 123(2) . .
C39 C40 H40 118.3 . .
C41 C40 H40 118.3 . .
C40 C41 C42 119(2) . .
C40 C41 H41 120.7 . .
C42 C41 H41 120.7 . .
C37 C42 C41 118(2) . .
C37 C42 H42 121.1 . .
C41 C42 H42 121.1 . .
C48 C43 C44 115.4(15) . .
C48 C43 C5 125.9(16) . .
C44 C43 C5 118.7(15) . .
F1 C44 C43 120.3(14) . .
F1 C44 C45 115.2(16) . .
C43 C44 C45 124.4(17) . .
F2 C45 C46 121.2(16) . .
F2 C45 C44 122.7(18) . .
C46 C45 C44 116.0(18) . .
F3 C46 C47 118.8(17) . .
F3 C46 C45 120.0(17) . .
C47 C46 C45 121.2(16) . .
F4 C47 C48 119.0(18) . .
F4 C47 C46 120.0(15) . .
C48 C47 C46 121.0(18) . .
F5 C48 C47 120.8(17) . .
F5 C48 C43 117.2(15) . .
C47 C48 C43 122.0(18) . .
C50 C49 C54 111(2) . .
C50 C49 C10 125(2) . .
C54 C49 C10 125(2) . .
C49 C50 F6 116(2) . .
C49 C50 C51 126(3) . .
F6 C50 C51 118(2) . .
F7 C51 C52 120(2) . .
F7 C51 C50 122(3) . .
C52 C51 C50 118(3) . .
C53 C52 F8 120(3) . .
C53 C52 C51 120(2) . .
F8 C52 C51 119(3) . .
F9 C53 C52 118(2) . .
F9 C53 C54 124(3) . .
C52 C53 C54 118(3) . .
F10 C54 C53 116(3) . .
F10 C54 C49 117.2(19) . .
C53 C54 C49 127(3) . .
C60 C55 C56 117(2) . .
C60 C55 C12 122(2) . .
C56 C55 C12 121(2) . .
C55 C56 C57 121(3) . .
C55 C56 H56 119.4 . .
C57 C56 H56 119.4 . .
C58 C57 C56 120(3) . .
C58 C57 H57 119.9 . .
C56 C57 H57 119.9 . .
C57 C58 C59 123(3) . .
C57 C58 H58 118.7 . .
C59 C58 H58 118.7 . .
C58 C59 C60 115(3) . .
C58 C59 H59 122.6 . .
C60 C59 H59 122.6 . .
C55 C60 C59 124(3) . .
C55 C60 H60 117.8 . .
C59 C60 H60 117.8 . .
C66 C61 C62 120(2) . .
C66 C61 C13 121(2) . .
C62 C61 C13 119(2) . .
C63 C62 C61 121(3) . .
C63 C62 H62 119.5 . .
C61 C62 H62 119.5 . .
C64 C63 C62 118(3) . .
C64 C63 H63 120.8 . .
C62 C63 H63 120.8 . .
C63 C64 C65 126(3) . .
C63 C64 H64 116.8 . .
C65 C64 H64 116.8 . .
C64 C65 C66 114(3) . .
C64 C65 H65 122.9 . .
C66 C65 H65 122.9 . .
C61 C66 C65 120(3) . .
C61 C66 H66 120.0 . .
C65 C66 H66 120.0 . .
C72 C67 C68 113.9(18) . .
C72 C67 C15 123.3(17) . .
C68 C67 C15 122.8(17) . .
F11 C68 C69 120.2(17) . .
F11 C68 C67 117.7(16) . .
C69 C68 C67 122(2) . .
F12 C69 C70 119.2(17) . .
F12 C69 C68 120.4(19) . .
C70 C69 C68 120.4(19) . .
C71 C70 C69 119(2) . .
C71 C70 F13 121(2) . .
C69 C70 F13 120(2) . .
C70 C71 C72 120(2) . .
C70 C71 F14 118(2) . .
C72 C71 F14 122(2) . .
C67 C72 C71 125(2) . .
C67 C72 F15 118.6(17) . .
C71 C72 F15 117(2) . .
C78 C73 C74 119(2) . .
C78 C73 C17 123(2) . .
C74 C73 C17 118(2) . .
C73 C74 C75 122(2) . .
C73 C74 H74 118.8 . .
C75 C74 H74 118.8 . .
C76 C75 C74 116(3) . .
C76 C75 H75 122.0 . .
C74 C75 H75 122.0 . .
C75 C76 C77 126(3) . .
C75 C76 H76 117.2 . .
C77 C76 H76 117.2 . .
C76 C77 C78 117(2) . .
C76 C77 H77 121.6 . .
C78 C77 H77 121.6 . .
C73 C78 C77 121(2) . .
C73 C78 H78 119.7 . .
C77 C78 H78 119.7 . .
C84 C79 C80 116.3(19) . .
C84 C79 C18 122.9(19) . .
C80 C79 C18 120.6(18) . .
C79 C80 C81 121(2) . .
C79 C80 H80 119.7 . .
C81 C80 H80 119.7 . .
C82 C81 C80 120(2) . .
C82 C81 H81 120.2 . .
C80 C81 H81 120.2 . .
C83 C82 C81 121(2) . .
C83 C82 H82 119.3 . .
C81 C82 H82 119.3 . .
C82 C83 C84 119(2) . .
C82 C83 H83 120.6 . .
C84 C83 H83 120.6 . .
C79 C84 C83 123(2) . .
C79 C84 H84 118.3 . .
C83 C84 H84 118.3 . .
C86 C85 C90 117(2) . .
C86 C85 C20 119.9(18) . .
C90 C85 C20 123(2) . .
F16 C86 C85 119.9(18) . .
F16 C86 C87 119(2) . .
C85 C86 C87 121(2) . .
F17 C87 C88 124(2) . .
F17 C87 C86 119(2) . .
C88 C87 C86 117(3) . .
C89 C88 C87 122(3) . .
C89 C88 F18 123(3) . .
C87 C88 F18 115(3) . .
C88 C89 C90 120(3) . .
C88 C89 F19 123(2) . .
C90 C89 F19 117(3) . .
F20 C90 C89 119(2) . .
F20 C90 C85 118(2) . .
C89 C90 C85 122(3) . .
C92 C91 C96 117.4(17) . .
C92 C91 C25 123.6(15) . .
C96 C91 C25 119.0(16) . .
F21 C92 C93 119.3(17) . .
F21 C92 C91 117.7(15) . .
C93 C92 C91 123.0(18) . .
C94 C93 C92 121(2) . .
C94 C93 F22 118.1(18) . .
C92 C93 F22 120.7(18) . .
C93 C94 F23 121(2) . .
C93 C94 C95 118.6(19) . .
F23 C94 C95 120.3(18) . .
F24 C95 C94 119.6(18) . .
F24 C95 C96 118.5(18) . .
C94 C95 C96 121.8(19) . .
F25 C96 C91 123.3(17) . .
F25 C96 C95 118.9(17) . .
C91 C96 C95 117.8(18) . .
C98 C97 C102 120.0 . .
C98 C97 C27 116.7(15) . .
C102 C97 C27 123.2(15) . .
C97 C98 C99 120.0 . .
C97 C98 H98 120.0 . .
C99 C98 H98 120.0 . .
C98 C99 C100 120.0 . .
C98 C99 H99 120.0 . .
C100 C99 H99 120.0 . .
C101 C100 C99 120.0 . .
C101 C100 H100 120.0 . .
C99 C100 H100 120.0 . .
C102 C101 C100 120.0 . .
C102 C101 H101 120.0 . .
C100 C101 H101 120.0 . .
C101 C102 C97 120.0 . .
C101 C102 H102 120.0 . .
C97 C102 H102 120.0 . .
C104 C103 C108 120.0 . .
C104 C103 C28 118.6(17) . .
C108 C103 C28 120.8(17) . .
C105 C104 C103 120.0 . .
C105 C104 H104 120.0 . .
C103 C104 H104 120.0 . .
C104 C105 C106 120.0 . .
C104 C105 H105 120.0 . .
C106 C105 H105 120.0 . .
C105 C106 C107 120.0 . .
C105 C106 H106 120.0 . .
C107 C106 H106 120.0 . .
C106 C107 C108 120.0 . .
C106 C107 H107 120.0 . .
C108 C107 H107 120.0 . .
C107 C108 C103 120.0 . .
C107 C108 H108 120.0 . .
C103 C108 H108 120.0 . .
C110 C109 C114 112(2) . .
C110 C109 C30 125(2) . .
C114 C109 C30 122.5(19) . .
C109 C110 F26 118.5(19) . .
C109 C110 C111 122(3) . .
F26 C110 C111 119(2) . .
C112 C111 F27 124(3) . .
C112 C111 C110 118(3) . .
F27 C111 C110 117(3) . .
C113 C112 C111 120(3) . .
C113 C112 F28 125(3) . .
C111 C112 F28 115(3) . .
C112 C113 C114 125(3) . .
C112 C113 F29 120(3) . .
C114 C113 F29 113(3) . .
C109 C114 C113 122(3) . .
C109 C114 F30 117.1(19) . .
C113 C114 F30 121(3) . .
C1 N1 C4 107.8(12) . .
C1 N1 Au1 126.5(9) . .
C4 N1 Au1 125.7(9) . .
C6 N2 C9 105.0(12) . .
C14 N3 C11 108.9(12) . .
C14 N3 Au2 126.2(10) . .
C11 N3 Au2 125.0(9) . .
C16 N4 C19 106.4(12) . .
C16 N4 Au2 125.9(10) . .
C19 N4 Au2 127.6(10) . .
C21 N5 C24 102.7(12) . .
C29 N6 C26 107.1(11) . .
C29 N6 Au1 127.4(10) . .
C26 N6 Au1 125.5(9) . .
C2H C1H H1HA 109.5 . .
C2H C1H H1HB 109.5 . .
H1HA C1H H1HB 109.5 . .
C2H C1H H1HC 109.5 . .
H1HA C1H H1HC 109.5 . .
H1HB C1H H1HC 109.5 . .
C3H C2H C1H 113(3) . .
C3H C2H H2HA 109.1 . .
C1H C2H H2HA 109.1 . .
C3H C2H H2HB 109.1 . .
C1H C2H H2HB 109.1 . .
H2HA C2H H2HB 107.8 . .
C2H C3H C4H 114(3) . .
C2H C3H H3HA 108.8 . .
C4H C3H H3HA 108.8 . .
C2H C3H H3HB 108.8 . .
C4H C3H H3HB 108.8 . .
H3HA C3H H3HB 107.6 . .
C5H C4H C3H 114(3) . .
C5H C4H H4HA 108.7 . .
C3H C4H H4HA 108.7 . .
C5H C4H H4HB 108.7 . .
C3H C4H H4HB 108.7 . .
H4HA C4H H4HB 107.6 . .
C4H C5H C6H 112(3) . .
C4H C5H H5HA 109.1 . .
C6H C5H H5HA 109.1 . .
C4H C5H H5HB 109.1 . .
C6H C5H H5HB 109.1 . .
H5HA C5H H5HB 107.8 . .
C7H C6H C5H 114(3) . .
C7H C6H H6HA 108.7 . .
C5H C6H H6HA 108.7 . .
C7H C6H H6HB 108.7 . .
C5H C6H H6HB 108.7 . .
H6HA C6H H6HB 107.6 . .
C6H C7H H7HA 109.5 . .
C6H C7H H7HB 109.5 . .
H7HA C7H H7HB 109.5 . .
C6H C7H H7HC 109.5 . .
H7HA C7H H7HC 109.5 . .
H7HB C7H H7HC 109.5 . .
Cl2S C1S Cl2S 173(5) . 2_756
Cl2S C1S Cl1S 87(2) . .
Cl2S C1S Cl1S 88(2) 2_756 .
Cl2S C1S Cl1S 88(2) . 2_756
Cl2S C1S Cl1S 87(2) 2_756 2_756
Cl1S C1S Cl1S 84(4) . 2_756
C1S Cl1S Cl1S 48.1(19) . 2_756
C1S Cl1S Cl2S 45.5(12) . 2_756
Cl1S Cl1S Cl2S 60.6(16) 2_756 2_756
C1S Cl2S Cl1S 46.9(16) . 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C7 1.972(11) .
Au1 C23 1.991(13) .
Au1 N6 2.072(11) .
Au1 N1 2.085(12) .
Au2 C22 1.972(12) .
Au2 C8 1.981(14) .
Au2 N4 2.090(12) .
Au2 N3 2.090(11) .
C1 N1 1.352(18) .
C1 C30 1.39(2) .
C1 C2 1.45(2) .
C2 C3 1.37(2) .
C2 C31 1.49(2) .
C3 C4 1.41(2) .
C3 C37 1.48(2) .
C4 N1 1.382(18) .
C4 C5 1.388(19) .
C5 C6 1.416(19) .
C5 C43 1.48(2) .
C6 N2 1.325(17) .
C6 C7 1.501(18) .
C7 C8 1.373(19) .
C8 C9 1.458(19) .
C9 N2 1.347(18) .
C9 C10 1.38(2) .
C10 C11 1.38(2) .
C10 C49 1.50(2) .
C11 N3 1.376(18) .
C11 C12 1.49(2) .
C12 C13 1.36(2) .
C12 C55 1.47(3) .
C13 C14 1.45(2) .
C13 C61 1.52(3) .
C14 N3 1.354(18) .
C14 C15 1.43(2) .
C15 C16 1.38(2) .
C15 C67 1.49(2) .
C16 N4 1.352(19) .
C16 C17 1.45(2) .
C17 C18 1.33(2) .
C17 C73 1.49(2) .
C18 C19 1.42(2) .
C18 C79 1.45(2) .
C19 N4 1.356(19) .
C19 C20 1.41(2) .
C20 C21 1.41(2) .
C20 C85 1.51(2) .
C21 N5 1.335(18) .
C21 C22 1.47(2) .
C22 C23 1.368(18) .
C23 C24 1.44(2) .
C24 N5 1.370(18) .
C24 C25 1.41(2) .
C25 C26 1.38(2) .
C25 C91 1.50(2) .
C26 N6 1.41(2) .
C26 C27 1.48(2) .
C27 C28 1.34(3) .
C27 C97 1.47(2) .
C28 C29 1.45(2) .
C28 C103 1.50(2) .
C29 N6 1.360(19) .
C29 C30 1.40(2) .
C30 C109 1.49(2) .
C31 C32 1.37(2) .
C31 C36 1.37(3) .
C32 C33 1.37(2) .
C32 H32 0.9500 .
C33 C34 1.41(3) .
C33 H33 0.9500 .
C34 C35 1.32(3) .
C34 H34 0.9500 .
C35 C36 1.44(3) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.36(3) .
C37 C42 1.41(3) .
C38 C39 1.39(3) .
C38 H38 0.9500 .
C39 C40 1.32(3) .
C39 H39 0.9500 .
C40 C41 1.37(3) .
C40 H40 0.9500 .
C41 C42 1.45(3) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C48 1.38(2) .
C43 C44 1.39(2) .
C44 F1 1.343(19) .
C44 C45 1.40(2) .
C45 F2 1.30(2) .
C45 C46 1.37(2) .
C46 F3 1.342(17) .
C46 C47 1.36(3) .
C47 F4 1.34(2) .
C47 C48 1.35(2) .
C48 F5 1.31(2) .
C49 C50 1.32(3) .
C49 C54 1.36(3) .
C50 F6 1.34(3) .
C50 C51 1.40(3) .
C51 F7 1.28(3) .
C51 C52 1.33(4) .
C52 C53 1.31(4) .
C52 F8 1.32(2) .
C53 F9 1.30(3) .
C53 C54 1.36(3) .
C54 F10 1.33(3) .
C55 C60 1.31(3) .
C55 C56 1.35(3) .
C56 C57 1.42(3) .
C56 H56 0.9500 .
C57 C58 1.28(4) .
C57 H57 0.9500 .
C58 C59 1.37(4) .
C58 H58 0.9500 .
C59 C60 1.45(3) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C66 1.35(3) .
C61 C62 1.38(3) .
C62 C63 1.37(3) .
C62 H62 0.9500 .
C63 C64 1.32(4) .
C63 H63 0.9500 .
C64 C65 1.36(4) .
C64 H64 0.9500 .
C65 C66 1.48(3) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C72 1.34(3) .
C67 C68 1.38(2) .
C68 F11 1.32(2) .
C68 C69 1.35(2) .
C69 F12 1.34(2) .
C69 C70 1.34(3) .
C70 C71 1.33(3) .
C70 F13 1.36(2) .
C71 C72 1.34(3) .
C71 F14 1.36(3) .
C72 F15 1.36(2) .
C73 C78 1.36(3) .
C73 C74 1.39(3) .
C74 C75 1.40(3) .
C74 H74 0.9500 .
C75 C76 1.33(3) .
C75 H75 0.9500 .
C76 C77 1.37(3) .
C76 H76 0.9500 .
C77 C78 1.42(3) .
C77 H77 0.9500 .
C78 H78 0.9500 .
C79 C84 1.37(3) .
C79 C80 1.37(3) .
C80 C81 1.39(3) .
C80 H80 0.9500 .
C81 C82 1.36(3) .
C81 H81 0.9500 .
C82 C83 1.31(3) .
C82 H82 0.9500 .
C83 C84 1.37(3) .
C83 H83 0.9500 .
C84 H84 0.9500 .
C85 C86 1.36(3) .
C85 C90 1.37(3) .
C86 F16 1.29(2) .
C86 C87 1.43(3) .
C87 F17 1.30(3) .
C87 C88 1.38(3) .
C88 C89 1.29(4) .
C88 F18 1.38(3) .
C89 C90 1.37(3) .
C89 F19 1.39(3) .
C90 F20 1.33(3) .
C91 C92 1.36(2) .
C91 C96 1.38(2) .
C92 F21 1.346(19) .
C92 C93 1.35(2) .
C93 C94 1.32(3) .
C93 F22 1.36(2) .
C94 F23 1.34(2) .
C94 C95 1.34(3) .
C95 F24 1.32(2) .
C95 C96 1.42(3) .
C96 F25 1.29(2) .
C97 C98 1.3900 .
C97 C102 1.3900 .
C98 C99 1.3900 .
C98 H98 0.9500 .
C99 C100 1.3900 .
C99 H99 0.9500 .
C100 C101 1.3900 .
C100 H100 0.9500 .
C101 C102 1.3900 .
C101 H101 0.9500 .
C102 H102 0.9500 .
C103 C104 1.3900 .
C103 C108 1.3900 .
C104 C105 1.3900 .
C104 H104 0.9500 .
C105 C106 1.3900 .
C105 H105 0.9500 .
C106 C107 1.3900 .
C106 H106 0.9500 .
C107 C108 1.3900 .
C107 H107 0.9500 .
C108 H108 0.9500 .
C109 C110 1.31(3) .
C109 C114 1.34(3) .
C110 F26 1.34(3) .
C110 C111 1.44(3) .
C111 C112 1.26(4) .
C111 F27 1.31(3) .
C112 C113 1.18(4) .
C112 F28 1.38(2) .
C113 C114 1.36(3) .
C113 F29 1.45(3) .
C114 F30 1.38(3) .
C1H C2H 1.56(4) .
C1H H1HA 0.9800 .
C1H H1HB 0.9800 .
C1H H1HC 0.9800 .
C2H C3H 1.52(4) .
C2H H2HA 0.9900 .
C2H H2HB 0.9900 .
C3H C4H 1.65(4) .
C3H H3HA 0.9900 .
C3H H3HB 0.9900 .
C4H C5H 1.54(5) .
C4H H4HA 0.9900 .
C4H H4HB 0.9900 .
C5H C6H 1.55(5) .
C5H H5HA 0.9900 .
C5H H5HB 0.9900 .
C6H C7H 1.51(5) .
C6H H6HA 0.9900 .
C6H H6HB 0.9900 .
C7H H7HA 0.9800 .
C7H H7HB 0.9800 .
C7H H7HC 0.9800 .
C1S Cl2S 1.71(2) .
C1S Cl2S 1.71(2) 2_756
C1S Cl1S 1.75(3) .
C1S Cl1S 1.75(3) 2_756
Cl1S Cl1S 2.34(7) 2_756
Cl1S Cl2S 2.39(5) 2_756
Cl2S Cl1S 2.39(5) 2_756
