#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:09:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178803 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/57/4105714.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_4105714
loop_
_publ_author_name
'Michael Nippe'
'Samuel M. Goodman'
'Charles G. Fry'
'John F. Berry'
_publ_contact_author_address
;Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI  53706
USA
;
_publ_contact_author_email       berry@chem.wisc.edu
_publ_contact_author_name        'John F. Berry'
_publ_contact_author_phone       809-608-262-7534
_publ_section_title
;
 Chemically Reversible Four-Electron Oxidation and Reduction Utilizing Two
 Inorganic Functional Groups
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2856
_journal_page_last               2859
_journal_paper_doi               10.1021/ja1114248
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'W2 O1 (C10 H8 N3)4, 2 I3, 2 CH2Cl2'
_chemical_formula_sum            'C41 H34 Cl2 I6.02 N12 O0.98 W2'
_chemical_formula_weight         1912.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.2720(10)
_cell_angle_beta                 92.9690(10)
_cell_angle_gamma                94.350(2)
_cell_formula_units_Z            4
_cell_length_a                   16.3610(5)
_cell_length_b                   16.8722(6)
_cell_length_c                   19.1403(6)
_cell_measurement_reflns_used    9314
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.6985
_cell_measurement_theta_min      2.8871
_cell_volume                     5154.8(3)
_computing_cell_refinement       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 Ver. 2.1-4 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT Ver. 7.24A'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL, OLEX2 (Dolomanov et al., 2009)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.60° ω and 0.6° φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            227729
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    8.212
_exptl_absorpt_correction_T_max  0.4793
_exptl_absorpt_correction_T_min  0.3308
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            borwn
_exptl_crystal_density_diffrn    2.465
_exptl_crystal_description       block
_exptl_crystal_F_000             3491
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.214
_refine_diff_density_min         -1.998
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1209
_refine_ls_number_reflns         30005
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0242P)²+16.3183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                27849
_reflns_number_total             30005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1114248_si_001_1.cif
_cod_data_source_block           2(I3)2
_cod_database_code               4105714
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.171021(7) 0.410614(7) 0.606957(6) 0.01437(2) Uani 1 1 d . . .
W2 W 0.295065(6) 0.479213(6) 0.733397(6) 0.01220(2) Uani 1 1 d . . .
W3 W 0.187209(7) -0.084754(7) 0.116492(6) 0.01580(2) Uani 1 1 d . . .
W4 W 0.301671(7) -0.004867(7) 0.247863(6) 0.01263(2) Uani 1 1 d . C .
I1 I 0.7528(11) 0.0909(10) 0.3420(9) 0.03200(6) Uani 0.02 1 d PU A 2
I1A I 0.721577(19) 0.096325(17) 0.338881(14) 0.03200(6) Uani 0.98 1 d PU B 1
I1F I 0.0610(6) 0.3767(6) 0.5099(5) 0.0206(4) Uani 0.0199(6) 1 d P . 9
I2 I 0.701165(13) -0.022906(13) 0.202918(11) 0.02357(7) Uani 0.9894(12) 1 d P B
1
I2F I 0.0999(7) -0.1264(7) 0.0021(6) 0.0225(4) Uani 0.0182(7) 1 d P C 7
I3 I 0.67369(9) -0.14223(6) 0.07049(5) 0.02994(14) Uani 0.7010(11) 1 d P B 1
I3B I 0.69170(13) -0.13900(17) 0.07032(14) 0.0299(5) Uani 0.2916(14) 1 d P D 2
I4 I 0.78896(2) 0.36596(3) 0.58987(3) 0.03536(8) Uani 0.94 1 d P E 1
I4A I 0.7653(7) 0.3666(9) 0.5894(8) 0.03536(8) Uani 0.04 1 d P E 2
I4B I 0.7999(8) 0.3512(6) 0.5627(6) 0.03536(8) Uani 0.03 1 d P E 3
I5 I 0.642105(15) 0.261407(16) 0.533903(11) 0.02959(5) Uani 1 1 d U . .
I6B I 0.49574(3) 0.15201(10) 0.47548(5) 0.0362(7) Uani 0.63 1 d PU E 1
I6A I 0.5130(7) 0.1557(8) 0.4747(7) 0.0362(7) Uani 0.16 1 d PU E 2
I6 I 0.4784(6) 0.1529(7) 0.4781(6) 0.0362(7) Uani 0.21 1 d PU E 3
I7 I 0.674682(18) 0.58910(3) 0.84369(2) 0.03107(7) Uani 0.87 1 d P F 1
I7A I 0.69672(17) 0.5877(2) 0.83723(19) 0.03107(7) Uani 0.13 1 d P G 2
I8 I 0.540405(17) 0.63270(2) 0.936932(18) 0.02407(6) Uani 0.88 1 d P F 1
I8A I 0.56357(17) 0.6316(2) 0.92967(17) 0.02407(6) Uani 0.12 1 d P G 2
I9 I 0.409540(18) 0.67624(2) 1.027736(17) 0.03076(7) Uani 0.92 1 d P F 1
I9A I 0.4350(3) 0.6735(3) 1.0215(2) 0.03076(7) Uani 0.08 1 d P G 2
I10 I 0.0000 0.0000 0.5000 0.01915(5) Uani 1 2 d S . .
I11 I 0.009825(16) -0.164879(16) 0.521776(15) 0.02547(6) Uani 0.98 1 d P H 4
I11B I 0.0228(10) -0.1492(9) 0.5410(9) 0.02547(6) Uani 0.02 1 d P H 5
I12 I 0.0000 -0.5000 0.0000 0.02295(6) Uani 1 2 d S . .
I13 I 0.010898(17) -0.673977(16) -0.010311(15) 0.02882(6) Uani 0.97 1 d P I 1
I13B I 0.0257(5) -0.6611(5) 0.0116(4) 0.02882(6) Uani 0.04 1 d P I 3
Cl3A Cl -0.0345(11) 0.1994(16) 0.2111(10) 0.0814(9) Uani 0.25 1 d PD J 2
Cl1S Cl -0.09762(8) 0.58924(11) 0.82994(8) 0.0675(4) Uani 1 1 d D K 1
Cl2S Cl -0.07709(14) 0.57986(14) 0.67797(11) 0.0894(5) Uani 1 1 d D K 1
Cl2A Cl -0.0836(5) 0.0671(9) 0.1424(4) 0.0873(8) Uani 0.25 1 d PD J 2
Cl3S Cl -0.0238(3) 0.2082(4) 0.2276(3) 0.0814(9) Uani 0.75 1 d PD L 1
Cl4S Cl -0.10098(13) 0.0612(3) 0.11977(12) 0.0873(8) Uani 0.75 1 d PD L 1
O1 O 0.10690(14) 0.36987(14) 0.53414(12) 0.0206(4) Uani 0.9801(6) 1 d P . 8
O2 O 0.12474(15) -0.12923(14) 0.04378(12) 0.0225(4) Uani 0.9818(7) 1 d P C 6
N1 N 0.27386(16) 0.42673(15) 0.54474(13) 0.0162(5) Uani 1 1 d . . .
N2 N 0.35197(15) 0.41210(15) 0.64297(13) 0.0147(4) Uani 1 1 d . . .
N3 N 0.40718(15) 0.41988(15) 0.74990(13) 0.0157(4) Uani 1 1 d . . .
N4 N 0.14746(17) 0.53271(16) 0.60572(14) 0.0202(5) Uani 1 1 d . . .
N5 N 0.27609(16) 0.56101(15) 0.66125(13) 0.0166(5) Uani 1 1 d . . .
N6 N 0.39635(15) 0.56665(15) 0.71683(13) 0.0159(4) Uani 1 1 d . . .
N7 N 0.08355(15) 0.40044(16) 0.68432(14) 0.0178(5) Uani 1 1 d . . .
N8 N 0.16886(15) 0.50291(16) 0.75227(14) 0.0172(5) Uani 1 1 d . . .
N9 N 0.26718(16) 0.59194(15) 0.80385(14) 0.0171(5) Uani 1 1 d . . .
N10 N 0.20582(15) 0.29552(15) 0.62410(13) 0.0151(4) Uani 1 1 d . . .
N11 N 0.24502(15) 0.35913(15) 0.73874(13) 0.0146(4) Uani 1 1 d . . .
N12 N 0.28102(15) 0.44543(15) 0.83698(13) 0.0160(4) Uani 1 1 d . . .
N13 N 0.17245(16) 0.03569(16) 0.10104(14) 0.0182(5) Uani 1 1 d . C .
N14 N 0.29551(15) 0.06772(15) 0.16610(13) 0.0161(4) Uani 1 1 d . . .
N15 N 0.40975(15) 0.07449(15) 0.23079(13) 0.0154(4) Uani 1 1 d . . .
N16 N 0.29675(16) -0.08357(15) 0.06020(13) 0.0163(5) Uani 1 1 d . C .
N17 N 0.36266(15) -0.08330(15) 0.16832(13) 0.0147(4) Uani 1 1 d . . .
N18 N 0.40695(15) -0.06743(15) 0.27937(13) 0.0160(4) Uani 1 1 d . . .
N19 N 0.21217(15) -0.19704(15) 0.14632(13) 0.0166(5) Uani 1 1 d . C .
N20 N 0.24084(16) -0.11958(15) 0.25854(13) 0.0161(4) Uani 1 1 d . . .
N21 N 0.27534(15) -0.02754(15) 0.35375(13) 0.0161(4) Uani 1 1 d . . .
N22 N 0.09147(16) -0.07394(17) 0.18904(14) 0.0208(5) Uani 1 1 d . C .
N23 N 0.17684(15) 0.02889(15) 0.25676(13) 0.0164(5) Uani 1 1 d . . .
N24 N 0.27791(15) 0.11387(15) 0.30862(13) 0.0164(5) Uani 1 1 d . . .
C1 C 0.2655(2) 0.44463(18) 0.47872(16) 0.0193(6) Uani 1 1 d . . .
H1 H 0.2124 0.4531 0.4606 0.023 Uiso 1 1 calc R . .
C1S C -0.1350(4) 0.5506(5) 0.7367(4) 0.094(3) Uani 1 1 d D . .
H1SC H -0.1402 0.4906 0.7278 0.113 Uiso 1 1 calc R K 1
H1SD H -0.1906 0.5683 0.7295 0.113 Uiso 1 1 calc R K 1
C2SA C -0.1384(10) 0.1530(12) 0.1820(10) 0.0564(18) Uani 0.25 1 d PD J 2
H1SB H -0.1728 0.1434 0.2211 0.068 Uiso 0.25 1 calc PR J 2
H1SA H -0.1682 0.1787 0.1472 0.068 Uiso 0.25 1 calc PR J 2
C2 C 0.3308(2) 0.4510(2) 0.43711(17) 0.0233(6) Uani 1 1 d . . .
H2 H 0.3230 0.4632 0.3909 0.028 Uiso 1 1 calc R . .
C2S C -0.1024(4) 0.1239(5) 0.2054(3) 0.0564(18) Uani 0.75 1 d PD L 1
H2SA H -0.0971 0.0896 0.2416 0.068 Uiso 0.75 1 calc PR L 1
H2SB H -0.1568 0.1459 0.2092 0.068 Uiso 0.75 1 calc PR L 1
C3 C 0.4083(2) 0.4393(2) 0.46424(17) 0.0237(6) Uani 1 1 d . . .
H3 H 0.4542 0.4419 0.4361 0.028 Uiso 1 1 calc R . .
C4 C 0.4186(2) 0.42367(19) 0.53227(17) 0.0205(6) Uani 1 1 d . . .
H4 H 0.4716 0.4163 0.5514 0.025 Uiso 1 1 calc R . .
C5 C 0.35037(18) 0.41888(17) 0.57269(15) 0.0154(5) Uani 1 1 d . . .
C6 C 0.41780(18) 0.39060(17) 0.68043(16) 0.0160(5) Uani 1 1 d . . .
C7 C 0.48428(19) 0.3464(2) 0.65999(18) 0.0220(6) Uani 1 1 d . . .
H7 H 0.4901 0.3227 0.6114 0.026 Uiso 1 1 calc R . .
C8 C 0.5415(2) 0.3384(2) 0.71354(19) 0.0253(6) Uani 1 1 d . . .
H8 H 0.5884 0.3101 0.7014 0.030 Uiso 1 1 calc R . .
C9 C 0.5315(2) 0.3711(2) 0.78475(19) 0.0247(6) Uani 1 1 d . . .
H9 H 0.5715 0.3662 0.8211 0.030 Uiso 1 1 calc R . .
C10 C 0.46195(18) 0.41099(18) 0.80165(17) 0.0188(5) Uani 1 1 d . . .
H10 H 0.4531 0.4321 0.8502 0.023 Uiso 1 1 calc R . .
C11 C 0.0767(2) 0.5555(2) 0.57786(19) 0.0269(7) Uani 1 1 d . . .
H11 H 0.0335 0.5150 0.5588 0.032 Uiso 1 1 calc R . .
C12 C 0.0657(2) 0.6352(2) 0.5764(2) 0.0333(8) Uani 1 1 d . . .
H12 H 0.0171 0.6491 0.5540 0.040 Uiso 1 1 calc R . .
C13 C 0.1267(3) 0.6949(2) 0.6080(2) 0.0338(8) Uani 1 1 d . . .
H13 H 0.1194 0.7504 0.6091 0.041 Uiso 1 1 calc R . .
C14 C 0.1980(2) 0.6731(2) 0.63799(19) 0.0264(7) Uani 1 1 d . . .
H14 H 0.2398 0.7134 0.6608 0.032 Uiso 1 1 calc R . .
C15 C 0.2079(2) 0.59082(18) 0.63420(16) 0.0197(6) Uani 1 1 d . . .
C16 C 0.35311(19) 0.60126(18) 0.67049(15) 0.0174(5) Uani 1 1 d . . .
C17 C 0.3896(2) 0.66111(19) 0.63852(17) 0.0230(6) Uani 1 1 d . . .
H17 H 0.3591 0.6855 0.6062 0.028 Uiso 1 1 calc R . .
C18 C 0.4727(2) 0.6835(2) 0.65606(18) 0.0267(7) Uani 1 1 d . . .
H18 H 0.4998 0.7240 0.6351 0.032 Uiso 1 1 calc R . .
C19 C 0.5168(2) 0.6477(2) 0.70376(18) 0.0241(6) Uani 1 1 d . . .
H19 H 0.5736 0.6636 0.7158 0.029 Uiso 1 1 calc R . .
C20 C 0.47629(19) 0.58855(18) 0.73325(16) 0.0185(5) Uani 1 1 d . . .
H20 H 0.5057 0.5631 0.7656 0.022 Uiso 1 1 calc R . .
C21 C 0.01906(19) 0.3430(2) 0.67503(18) 0.0241(6) Uani 1 1 d . . .
H21 H 0.0091 0.3065 0.6303 0.029 Uiso 1 1 calc R . .
C22 C -0.0321(2) 0.3361(3) 0.7286(2) 0.0319(8) Uani 1 1 d . . .
H22 H -0.0778 0.2965 0.7205 0.038 Uiso 1 1 calc R . .
C23 C -0.0161(2) 0.3878(3) 0.79478(19) 0.0319(8) Uani 1 1 d . . .
H23 H -0.0503 0.3832 0.8327 0.038 Uiso 1 1 calc R . .
C24 C 0.0495(2) 0.4456(2) 0.80477(18) 0.0252(6) Uani 1 1 d . . .
H24 H 0.0612 0.4812 0.8498 0.030 Uiso 1 1 calc R . .
C25 C 0.09855(18) 0.45159(19) 0.74846(16) 0.0184(5) Uani 1 1 d . . .
C26 C 0.18478(19) 0.57502(19) 0.80012(16) 0.0191(5) Uani 1 1 d . . .
C27 C 0.1344(2) 0.6288(2) 0.8372(2) 0.0279(7) Uani 1 1 d . . .
H27 H 0.0764 0.6173 0.8341 0.033 Uiso 1 1 calc R . .
C28 C 0.1720(2) 0.6998(2) 0.8790(2) 0.0308(7) Uani 1 1 d . . .
H28 H 0.1395 0.7378 0.9053 0.037 Uiso 1 1 calc R . .
C29 C 0.2570(2) 0.7161(2) 0.8828(2) 0.0288(7) Uani 1 1 d . . .
H29 H 0.2826 0.7648 0.9115 0.035 Uiso 1 1 calc R . .
C30 C 0.3035(2) 0.66007(19) 0.84399(17) 0.0224(6) Uani 1 1 d . . .
H30 H 0.3615 0.6703 0.8461 0.027 Uiso 1 1 calc R . .
C31 C 0.19438(19) 0.22825(19) 0.57135(17) 0.0199(6) Uani 1 1 d . . .
H31 H 0.1773 0.2343 0.5246 0.024 Uiso 1 1 calc R . .
C32 C 0.2063(2) 0.15222(19) 0.58238(18) 0.0236(6) Uani 1 1 d . . .
H32 H 0.1956 0.1063 0.5445 0.028 Uiso 1 1 calc R . .
C33 C 0.2346(2) 0.14301(19) 0.65026(18) 0.0234(6) Uani 1 1 d . . .
H33 H 0.2440 0.0909 0.6592 0.028 Uiso 1 1 calc R . .
C34 C 0.24853(19) 0.21121(18) 0.70419(16) 0.0188(5) Uani 1 1 d . . .
H34 H 0.2688 0.2063 0.7505 0.023 Uiso 1 1 calc R . .
C35 C 0.23291(17) 0.28719(17) 0.69063(15) 0.0151(5) Uani 1 1 d . . .
C36 C 0.24975(17) 0.36814(18) 0.81232(15) 0.0163(5) Uani 1 1 d . . .
C37 C 0.2258(2) 0.3183(2) 0.85907(17) 0.0222(6) Uani 1 1 d . . .
H37 H 0.2030 0.2640 0.8420 0.027 Uiso 1 1 calc R . .
C38 C 0.2367(2) 0.3515(2) 0.93190(18) 0.0255(7) Uani 1 1 d . . .
H38 H 0.2212 0.3194 0.9655 0.031 Uiso 1 1 calc R . .
C39 C 0.2699(2) 0.4309(2) 0.95598(17) 0.0248(6) Uani 1 1 d . . .
H39 H 0.2776 0.4532 1.0057 0.030 Uiso 1 1 calc R . .
C40 C 0.29154(19) 0.4769(2) 0.90685(16) 0.0207(6) Uani 1 1 d . . .
H40 H 0.3141 0.5315 0.9227 0.025 Uiso 1 1 calc R . .
C41 C 0.1059(2) 0.0557(2) 0.06454(18) 0.0244(6) Uani 1 1 d . . .
H41 H 0.0637 0.0144 0.0448 0.029 Uiso 1 1 calc R C .
C42 C 0.0976(2) 0.1335(2) 0.0553(2) 0.0298(7) Uani 1 1 d . C .
H42 H 0.0512 0.1455 0.0286 0.036 Uiso 1 1 calc R . .
C43 C 0.1583(2) 0.1943(2) 0.0859(2) 0.0275(7) Uani 1 1 d . . .
H43 H 0.1536 0.2486 0.0804 0.033 Uiso 1 1 calc R C .
C44 C 0.2252(2) 0.17561(19) 0.12430(17) 0.0209(6) Uani 1 1 d . C .
H44 H 0.2661 0.2170 0.1469 0.025 Uiso 1 1 calc R . .
C45 C 0.23219(18) 0.09460(18) 0.12953(15) 0.0170(5) Uani 1 1 d . C .
C46 C 0.37341(18) 0.10555(17) 0.17840(15) 0.0163(5) Uani 1 1 d . C .
C47 C 0.41639(19) 0.16037(18) 0.14474(16) 0.0195(6) Uani 1 1 d . . .
H47 H 0.3907 0.1821 0.1079 0.023 Uiso 1 1 calc R C .
C48 C 0.4982(2) 0.18166(19) 0.16762(17) 0.0213(6) Uani 1 1 d . C .
H48 H 0.5295 0.2192 0.1463 0.026 Uiso 1 1 calc R . .
C49 C 0.53563(19) 0.14909(19) 0.22131(17) 0.0205(6) Uani 1 1 d . . .
H49 H 0.5919 0.1638 0.2364 0.025 Uiso 1 1 calc R C .
C50 C 0.48932(18) 0.09497(18) 0.25234(16) 0.0183(5) Uani 1 1 d . C .
H50 H 0.5139 0.0722 0.2890 0.022 Uiso 1 1 calc R . .
C51 C 0.2972(2) -0.07983(19) -0.01000(16) 0.0202(6) Uani 1 1 d . . .
H51 H 0.2467 -0.0759 -0.0354 0.024 Uiso 1 1 calc R C .
C52 C 0.3679(2) -0.08153(19) -0.04563(16) 0.0228(6) Uani 1 1 d . C .
H52 H 0.3660 -0.0808 -0.0952 0.027 Uiso 1 1 calc R . .
C53 C 0.4427(2) -0.08426(19) -0.00803(17) 0.0223(6) Uani 1 1 d . . .
H53 H 0.4922 -0.0860 -0.0318 0.027 Uiso 1 1 calc R C .
C54 C 0.44399(19) -0.08446(18) 0.06390(16) 0.0193(6) Uani 1 1 d . C .
H54 H 0.4946 -0.0840 0.0907 0.023 Uiso 1 1 calc R . .
C55 C 0.36988(18) -0.08534(17) 0.09698(15) 0.0159(5) Uani 1 1 d . C .
C56 C 0.42245(18) -0.10434(17) 0.21272(15) 0.0156(5) Uani 1 1 d . C .
C57 C 0.48619(19) -0.15428(18) 0.20042(17) 0.0197(6) Uani 1 1 d . . .
H57 H 0.4958 -0.1817 0.1537 0.024 Uiso 1 1 calc R C .
C58 C 0.5349(2) -0.1620(2) 0.25960(18) 0.0228(6) Uani 1 1 d . C .
H58 H 0.5796 -0.1950 0.2533 0.027 Uiso 1 1 calc R . .
C59 C 0.5199(2) -0.1226(2) 0.32815(18) 0.0237(6) Uani 1 1 d . . .
H59 H 0.5541 -0.1279 0.3683 0.028 Uiso 1 1 calc R C .
C60 C 0.45414(19) -0.07564(19) 0.33639(16) 0.0194(6) Uani 1 1 d . C .
H60 H 0.4423 -0.0490 0.3828 0.023 Uiso 1 1 calc R . .
C61 C 0.20578(19) -0.26901(19) 0.09976(17) 0.0206(6) Uani 1 1 d . . .
H61 H 0.1921 -0.2697 0.0508 0.025 Uiso 1 1 calc R C .
C62 C 0.2183(2) -0.3414(2) 0.12013(18) 0.0234(6) Uani 1 1 d . C .
H62 H 0.2117 -0.3911 0.0862 0.028 Uiso 1 1 calc R . .
C63 C 0.2408(2) -0.34001(19) 0.19174(18) 0.0221(6) Uani 1 1 d . . .
H63 H 0.2504 -0.3889 0.2071 0.026 Uiso 1 1 calc R C .
C64 C 0.24911(18) -0.26706(18) 0.23999(17) 0.0185(5) Uani 1 1 d . C .
H64 H 0.2653 -0.2651 0.2887 0.022 Uiso 1 1 calc R . .
C65 C 0.23329(17) -0.19580(18) 0.21625(15) 0.0157(5) Uani 1 1 d . C .
C66 C 0.23902(18) -0.10330(18) 0.33199(16) 0.0163(5) Uani 1 1 d . C .
C67 C 0.20520(19) -0.14679(19) 0.37998(16) 0.0189(5) Uani 1 1 d . . .
H67 H 0.1755 -0.1984 0.3642 0.023 Uiso 1 1 calc R C .
C68 C 0.2170(2) -0.1112(2) 0.45193(17) 0.0215(6) Uani 1 1 d . C .
H68 H 0.1962 -0.1395 0.4865 0.026 Uiso 1 1 calc R . .
C69 C 0.2587(2) -0.0347(2) 0.47418(16) 0.0210(6) Uani 1 1 d . . .
H69 H 0.2684 -0.0115 0.5236 0.025 Uiso 1 1 calc R C .
C70 C 0.28580(19) 0.00666(19) 0.42311(16) 0.0187(5) Uani 1 1 d . C .
H70 H 0.3121 0.0600 0.4374 0.022 Uiso 1 1 calc R . .
C71 C 0.0206(2) -0.1231(3) 0.1773(2) 0.0335(8) Uani 1 1 d . . .
H71 H 0.0135 -0.1650 0.1358 0.040 Uiso 1 1 calc R C .
C72 C -0.0415(3) -0.1146(3) 0.2232(3) 0.0494(13) Uani 1 1 d . C .
H72 H -0.0912 -0.1489 0.2126 0.059 Uiso 1 1 calc R . .
C73 C -0.0307(2) -0.0556(3) 0.2850(2) 0.0448(11) Uani 1 1 d . . .
H73 H -0.0728 -0.0493 0.3175 0.054 Uiso 1 1 calc R C .
C74 C 0.0417(2) -0.0058(2) 0.29910(19) 0.0296(7) Uani 1 1 d . C .
H74 H 0.0506 0.0341 0.3419 0.036 Uiso 1 1 calc R . .
C75 C 0.10180(19) -0.01527(19) 0.24899(16) 0.0198(6) Uani 1 1 d . C .
C76 C 0.19499(18) 0.10377(18) 0.30060(16) 0.0176(5) Uani 1 1 d . C .
C77 C 0.1473(2) 0.1647(2) 0.33213(19) 0.0242(6) Uani 1 1 d . . .
H77 H 0.0890 0.1585 0.3257 0.029 Uiso 1 1 calc R C .
C78 C 0.1883(2) 0.2342(2) 0.3729(2) 0.0301(7) Uani 1 1 d . C .
H78 H 0.1577 0.2768 0.3950 0.036 Uiso 1 1 calc R . .
C79 C 0.2741(2) 0.2431(2) 0.3823(2) 0.0288(7) Uani 1 1 d . . .
H79 H 0.3019 0.2906 0.4113 0.035 Uiso 1 1 calc R C .
C80 C 0.3173(2) 0.18110(19) 0.34823(17) 0.0208(6) Uani 1 1 d . C .
H80 H 0.3756 0.1864 0.3531 0.025 Uiso 1 1 calc R . .
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
O1 W1 N4 94.86(11) . .
O1 W1 N7 96.39(11) . .
N4 W1 N7 92.37(10) . .
O1 W1 N1 93.35(10) . .
N4 W1 N1 88.19(10) . .
N7 W1 N1 170.16(10) . .
O1 W1 N10 94.26(10) . .
N4 W1 N10 170.81(10) . .
N7 W1 N10 85.55(10) . .
N1 W1 N10 92.34(9) . .
O1 W1 I1F 12.3(2) . .
N4 W1 I1F 84.2(2) . .
N7 W1 I1F 90.6(3) . .
N1 W1 I1F 99.2(3) . .
N10 W1 I1F 104.7(2) . .
O1 W1 W2 176.52(8) . .
N4 W1 W2 86.98(7) . .
N7 W1 W2 86.47(7) . .
N1 W1 W2 83.75(7) . .
N10 W1 W2 83.97(7) . .
I1F W1 W2 170.6(2) . .
N11 W2 N5 134.82(9) . .
N11 W2 N8 80.29(9) . .
N5 W2 N8 80.32(10) . .
N11 W2 N2 81.54(9) . .
N5 W2 N2 82.47(9) . .
N8 W2 N2 132.76(9) . .
N11 W2 N12 59.90(9) . .
N5 W2 N12 150.57(9) . .
N8 W2 N12 78.04(9) . .
N2 W2 N12 126.95(9) . .
N11 W2 N3 78.66(9) . .
N5 W2 N3 126.53(9) . .
N8 W2 N3 153.13(9) . .
N2 W2 N3 59.66(9) . .
N12 W2 N3 77.03(9) . .
N11 W2 N9 125.38(9) . .
N5 W2 N9 76.18(9) . .
N8 W2 N9 59.58(9) . .
N2 W2 N9 152.98(9) . .
N12 W2 N9 75.74(9) . .
N3 W2 N9 122.46(9) . .
N11 W2 N6 152.28(9) . .
N5 W2 N6 59.61(9) . .
N8 W2 N6 127.37(9) . .
N2 W2 N6 77.33(9) . .
N12 W2 N6 121.62(9) . .
N3 W2 N6 75.27(9) . .
N9 W2 N6 77.65(9) . .
N11 W2 W1 69.08(6) . .
N5 W2 W1 65.75(7) . .
N8 W2 W1 65.17(7) . .
N2 W2 W1 67.63(6) . .
N12 W2 W1 120.78(7) . .
N3 W2 W1 121.06(7) . .
N9 W2 W1 116.45(7) . .
N6 W2 W1 117.57(6) . .
O2 W3 N16 95.12(11) . .
O2 W3 N13 93.90(11) . .
N16 W3 N13 88.82(9) . .
O2 W3 N22 95.21(11) . .
N16 W3 N22 169.62(10) . .
N13 W3 N22 89.56(10) . .
O2 W3 N19 94.51(11) . .
N16 W3 N19 91.20(9) . .
N13 W3 N19 171.56(10) . .
N22 W3 N19 88.91(10) . .
O2 W3 I2F 10.4(3) . .
N16 W3 I2F 91.4(3) . .
N13 W3 I2F 84.1(3) . .
N22 W3 I2F 98.6(3) . .
N19 W3 I2F 104.4(3) . .
O2 W3 W4 179.53(9) . .
N16 W3 W4 84.48(7) . .
N13 W3 W4 86.35(7) . .
N22 W3 W4 85.19(7) . .
N19 W3 W4 85.24(7) . .
I2F W3 W4 169.7(3) . .
N17 W4 N20 81.44(9) . .
N17 W4 N23 134.23(9) . .
N20 W4 N23 80.41(9) . .
N17 W4 N14 82.73(9) . .
N20 W4 N14 133.62(9) . .
N23 W4 N14 80.21(9) . .
N17 W4 N24 153.11(9) . .
N20 W4 N24 125.44(9) . .
N23 W4 N24 59.68(9) . .
N14 W4 N24 77.41(9) . .
N17 W4 N21 125.65(9) . .
N20 W4 N21 59.79(9) . .
N23 W4 N21 78.20(9) . .
N14 W4 N21 151.60(9) . .
N24 W4 N21 75.83(9) . .
N17 W4 N18 59.67(9) . .
N20 W4 N18 79.00(9) . .
N23 W4 N18 152.45(9) . .
N14 W4 N18 127.34(9) . .
N24 W4 N18 120.76(9) . .
N21 W4 N18 75.69(9) . .
N17 W4 N15 77.44(9) . .
N20 W4 N15 153.33(9) . .
N23 W4 N15 126.17(9) . .
N14 W4 N15 59.35(9) . .
N24 W4 N15 76.89(9) . .
N21 W4 N15 122.24(9) . .
N18 W4 N15 76.36(9) . .
N17 W4 W3 66.98(7) . .
N20 W4 W3 67.18(7) . .
N23 W4 W3 67.26(7) . .
N14 W4 W3 66.49(7) . .
N24 W4 W3 119.42(7) . .
N21 W4 W3 120.15(7) . .
N18 W4 W3 119.81(6) . .
N15 W4 W3 117.61(6) . .
W1 I1F C12 168.8(5) . 2_566
I3 I2 I1A 177.46(3) . .
I4A I5 I6A 178.4(4) . .
I4A I5 I4B 16.1(4) . .
I6A I5 I4B 164.1(4) . .
I4A I5 I4 5.6(3) . .
I6A I5 I4 175.2(3) . .
I4B I5 I4 11.5(2) . .
I4A I5 I6B 175.9(3) . .
I6A I5 I6B 3.4(3) . .
I4B I5 I6B 167.4(2) . .
I4 I5 I6B 178.52(3) . .
I4A I5 I6 172.0(4) . .
I6A I5 I6 7.3(5) . .
I4B I5 I6 170.9(3) . .
I4 I5 I6 177.45(18) . .
I6B I5 I6 3.98(18) . .
I9 I8 I7 179.644(18) . .
I9A I8A I7A 179.15(18) . .
I11B I10 I11B 180.000(1) 2_556 .
I11B I10 I11 171.3(3) 2_556 .
I11B I10 I11 8.7(3) . .
I11B I10 I11 8.7(3) 2_556 2_556
I11B I10 I11 171.3(3) . 2_556
I11 I10 I11 180.0 . 2_556
I13B I12 I13B 180.0(3) 2_545 .
I13B I12 I13 170.68(15) 2_545 .
I13B I12 I13 9.32(15) . .
I13B I12 I13 9.32(15) 2_545 2_545
I13B I12 I13 170.68(15) . 2_545
I13 I12 I13 180.000(11) . 2_545
C2SA Cl3A Cl2A 48.5(7) . .
C2SA Cl2A Cl3A 48.7(7) . .
C1 N1 C5 119.0(3) . .
C1 N1 W1 122.4(2) . .
C5 N1 W1 118.59(19) . .
C5 N2 C6 125.0(2) . .
C5 N2 W2 131.42(19) . .
C6 N2 W2 97.49(18) . .
C10 N3 C6 121.4(3) . .
C10 N3 W2 141.2(2) . .
C6 N3 W2 97.16(18) . .
C15 N4 C11 118.6(3) . .
C15 N4 W1 116.8(2) . .
C11 N4 W1 124.6(2) . .
C16 N5 C15 123.9(3) . .
C16 N5 W2 98.03(18) . .
C15 N5 W2 134.1(2) . .
C20 N6 C16 120.9(3) . .
C20 N6 W2 142.6(2) . .
C16 N6 W2 96.39(18) . .
C25 N7 C21 119.1(3) . .
C25 N7 W1 116.3(2) . .
C21 N7 W1 124.4(2) . .
C26 N8 C25 124.5(3) . .
C26 N8 W2 97.69(18) . .
C25 N8 W2 131.6(2) . .
C30 N9 C26 121.5(3) . .
C30 N9 W2 141.7(2) . .
C26 N9 W2 96.86(19) . .
C31 N10 C35 118.5(3) . .
C31 N10 W1 121.2(2) . .
C35 N10 W1 119.99(19) . .
C35 N11 C36 125.8(2) . .
C35 N11 W2 134.03(19) . .
C36 N11 W2 97.89(18) . .
C40 N12 C36 121.6(3) . .
C40 N12 W2 140.9(2) . .
C36 N12 W2 97.40(18) . .
C45 N13 C41 118.8(3) . .
C45 N13 W3 117.9(2) . .
C41 N13 W3 123.3(2) . .
C46 N14 C45 124.4(2) . .
C46 N14 W4 98.03(18) . .
C45 N14 W4 134.0(2) . .
C50 N15 C46 121.1(3) . .
C50 N15 W4 142.2(2) . .
C46 N15 W4 96.64(18) . .
C51 N16 C55 118.4(3) . .
C51 N16 W3 123.4(2) . .
C55 N16 W3 118.27(19) . .
C55 N17 C56 123.9(2) . .
C55 N17 W4 131.96(19) . .
C56 N17 W4 98.25(17) . .
C60 N18 C56 121.1(3) . .
C60 N18 W4 142.2(2) . .
C56 N18 W4 96.61(18) . .
C61 N19 C65 118.5(3) . .
C61 N19 W3 123.5(2) . .
C65 N19 W3 118.00(19) . .
C65 N20 C66 124.9(2) . .
C65 N20 W4 133.41(19) . .
C66 N20 W4 97.62(18) . .
C70 N21 C66 121.0(3) . .
C70 N21 W4 141.8(2) . .
C66 N21 W4 97.21(18) . .
C75 N22 C71 118.5(3) . .
C75 N22 W3 118.8(2) . .
C71 N22 W3 122.7(2) . .
C75 N23 C76 125.0(3) . .
C75 N23 W4 133.1(2) . .
C76 N23 W4 97.51(18) . .
C80 N24 C76 121.5(3) . .
C80 N24 W4 140.9(2) . .
C76 N24 W4 97.51(19) . .
N1 C1 C2 122.7(3) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
Cl2S C1S Cl1S 114.8(3) . .
Cl2S C1S H1SC 108.6 . .
Cl1S C1S H1SC 108.6 . .
Cl2S C1S H1SD 108.6 . .
Cl1S C1S H1SD 108.6 . .
H1SC C1S H1SD 107.5 . .
Cl2A C2SA Cl3A 82.9(12) . .
Cl2A C2SA H1SB 114.8 . .
Cl3A C2SA H1SB 114.8 . .
Cl2A C2SA H1SA 114.8 . .
Cl3A C2SA H1SA 114.8 . .
H1SB C2SA H1SA 111.9 . .
C1 C2 C3 118.3(3) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
Cl4S C2S Cl3S 116.2(4) . .
Cl4S C2S H2SA 108.2 . .
Cl3S C2S H2SA 108.2 . .
Cl4S C2S H2SB 108.2 . .
Cl3S C2S H2SB 108.2 . .
H2SA C2S H2SB 107.4 . .
C4 C3 C2 119.9(3) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 119.4(3) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N1 C5 N2 113.3(2) . .
N1 C5 C4 120.6(3) . .
N2 C5 C4 126.0(3) . .
N3 C6 N2 105.6(2) . .
N3 C6 C7 121.2(3) . .
N2 C6 C7 133.2(3) . .
C8 C7 C6 117.2(3) . .
C8 C7 H7 121.4 . .
C6 C7 H7 121.4 . .
C7 C8 C9 121.2(3) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C10 C9 C8 118.7(3) . .
C10 C9 H9 120.7 . .
C8 C9 H9 120.7 . .
N3 C10 C9 120.3(3) . .
N3 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
N4 C11 C12 122.2(3) . .
N4 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
C11 C12 C13 119.0(3) . .
C11 C12 I1F 102.7(3) . 2_566
C13 C12 I1F 137.2(3) . 2_566
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
I1F C12 H12 20.1 2_566 .
C14 C13 C12 119.6(3) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C15 119.0(3) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
N4 C15 N5 113.6(3) . .
N4 C15 C14 121.5(3) . .
N5 C15 C14 124.8(3) . .
N6 C16 N5 105.9(2) . .
N6 C16 C17 121.6(3) . .
N5 C16 C17 132.3(3) . .
C18 C17 C16 117.0(3) . .
C18 C17 H17 121.5 . .
C16 C17 H17 121.5 . .
C17 C18 C19 121.1(3) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C20 C19 C18 118.5(3) . .
C20 C19 H19 120.7 . .
C18 C19 H19 120.7 . .
N6 C20 C19 120.9(3) . .
N6 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
N7 C21 C22 121.7(3) . .
N7 C21 H21 119.1 . .
C22 C21 H21 119.1 . .
C21 C22 C23 119.2(3) . .
C21 C22 H22 120.4 . .
C23 C22 H22 120.4 . .
C24 C23 C22 119.3(3) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C23 C24 C25 119.5(3) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
N7 C25 N8 113.2(3) . .
N7 C25 C24 121.1(3) . .
N8 C25 C24 125.5(3) . .
N9 C26 N8 105.7(3) . .
N9 C26 C27 121.3(3) . .
N8 C26 C27 132.9(3) . .
C28 C27 C26 117.3(3) . .
C28 C27 H27 121.3 . .
C26 C27 H27 121.3 . .
C27 C28 C29 120.7(3) . .
C27 C28 H28 119.6 . .
C29 C28 H28 119.6 . .
C30 C29 C28 118.9(3) . .
C30 C29 H29 120.5 . .
C28 C29 H29 120.5 . .
N9 C30 C29 120.2(3) . .
N9 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
N10 C31 C32 123.0(3) . .
N10 C31 H31 118.5 . .
C32 C31 H31 118.5 . .
C31 C32 C33 119.0(3) . .
C31 C32 H32 120.5 . .
C33 C32 H32 120.5 . .
C34 C33 C32 118.7(3) . .
C34 C33 H33 120.6 . .
C32 C33 H33 120.6 . .
C33 C34 C35 120.0(3) . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
N10 C35 N11 113.4(2) . .
N10 C35 C34 120.7(3) . .
N11 C35 C34 125.8(3) . .
N12 C36 N11 104.8(2) . .
N12 C36 C37 121.0(3) . .
N11 C36 C37 134.1(3) . .
C36 C37 C38 117.1(3) . .
C36 C37 H37 121.4 . .
C38 C37 H37 121.4 . .
C39 C38 C37 120.8(3) . .
C39 C38 H38 119.6 . .
C37 C38 H38 119.6 . .
C40 C39 C38 119.0(3) . .
C40 C39 H39 120.5 . .
C38 C39 H39 120.5 . .
N12 C40 C39 120.4(3) . .
N12 C40 H40 119.8 . .
C39 C40 H40 119.8 . .
N13 C41 C42 122.4(3) . .
N13 C41 H41 118.8 . .
C42 C41 H41 118.8 . .
C41 C42 C43 118.7(3) . .
C41 C42 H42 120.6 . .
C43 C42 H42 120.6 . .
C44 C43 C42 119.8(3) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C43 C44 C45 119.0(3) . .
C43 C44 H44 120.5 . .
C45 C44 H44 120.5 . .
N13 C45 N14 113.7(3) . .
N13 C45 C44 121.2(3) . .
N14 C45 C44 125.0(3) . .
N15 C46 N14 105.9(2) . .
N15 C46 C47 121.7(3) . .
N14 C46 C47 132.2(3) . .
C48 C47 C46 116.9(3) . .
C48 C47 H47 121.6 . .
C46 C47 H47 121.6 . .
C47 C48 C49 121.3(3) . .
C47 C48 H48 119.4 . .
C49 C48 H48 119.4 . .
C50 C49 C48 118.8(3) . .
C50 C49 H49 120.6 . .
C48 C49 H49 120.6 . .
N15 C50 C49 120.3(3) . .
N15 C50 H50 119.9 . .
C49 C50 H50 119.9 . .
N16 C51 C52 122.4(3) . .
N16 C51 H51 118.8 . .
C52 C51 H51 118.8 . .
C51 C52 C53 119.1(3) . .
C51 C52 H52 120.5 . .
C53 C52 H52 120.5 . .
C54 C53 C52 119.4(3) . .
C54 C53 H53 120.3 . .
C52 C53 H53 120.3 . .
C53 C54 C55 119.1(3) . .
C53 C54 H54 120.4 . .
C55 C54 H54 120.4 . .
N16 C55 N17 113.3(2) . .
N16 C55 C54 121.5(3) . .
N17 C55 C54 125.1(3) . .
N18 C56 N17 105.4(2) . .
N18 C56 C57 121.7(3) . .
N17 C56 C57 132.8(3) . .
C58 C57 C56 116.7(3) . .
C58 C57 H57 121.7 . .
C56 C57 H57 121.7 . .
C57 C58 C59 121.5(3) . .
C57 C58 H58 119.2 . .
C59 C58 H58 119.2 . .
C60 C59 C58 118.5(3) . .
C60 C59 H59 120.8 . .
C58 C59 H59 120.8 . .
N18 C60 C59 120.4(3) . .
N18 C60 H60 119.8 . .
C59 C60 H60 119.8 . .
N19 C61 C62 123.0(3) . .
N19 C61 H61 118.5 . .
C62 C61 H61 118.5 . .
C61 C62 C63 118.5(3) . .
C61 C62 H62 120.8 . .
C63 C62 H62 120.8 . .
C64 C63 C62 119.5(3) . .
C64 C63 H63 120.2 . .
C62 C63 H63 120.2 . .
C63 C64 C65 119.2(3) . .
C63 C64 H64 120.4 . .
C65 C64 H64 120.4 . .
N19 C65 N20 113.9(2) . .
N19 C65 C64 121.3(3) . .
N20 C65 C64 124.8(3) . .
N21 C66 N20 105.4(2) . .
N21 C66 C67 121.6(3) . .
N20 C66 C67 132.9(3) . .
C68 C67 C66 116.8(3) . .
C68 C67 H67 121.6 . .
C66 C67 H67 121.6 . .
C67 C68 C69 121.0(3) . .
C67 C68 H68 119.5 . .
C69 C68 H68 119.5 . .
C70 C69 C68 118.7(3) . .
C70 C69 H69 120.7 . .
C68 C69 H69 120.7 . .
N21 C70 C69 120.6(3) . .
N21 C70 H70 119.7 . .
C69 C70 H70 119.7 . .
N22 C71 C72 122.4(4) . .
N22 C71 H71 118.8 . .
C72 C71 H71 118.8 . .
C71 C72 C73 119.2(4) . .
C71 C72 H72 120.4 . .
C73 C72 H72 120.4 . .
C74 C73 C72 119.5(4) . .
C74 C73 H73 120.2 . .
C72 C73 H73 120.2 . .
C73 C74 C75 118.8(3) . .
C73 C74 H74 120.6 . .
C75 C74 H74 120.6 . .
N22 C75 N23 113.6(3) . .
N22 C75 C74 121.4(3) . .
N23 C75 C74 124.9(3) . .
N24 C76 N23 105.2(2) . .
N24 C76 C77 121.0(3) . .
N23 C76 C77 133.8(3) . .
C78 C77 C76 117.3(3) . .
C78 C77 H77 121.3 . .
C76 C77 H77 121.3 . .
C77 C78 C79 121.2(3) . .
C77 C78 H78 119.4 . .
C79 C78 H78 119.4 . .
C80 C79 C78 118.3(3) . .
C80 C79 H79 120.8 . .
C78 C79 H79 120.8 . .
N24 C80 C79 120.7(3) . .
N24 C80 H80 119.7 . .
C79 C80 H80 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.697(2) .
W1 N4 2.129(3) .
W1 N7 2.133(3) .
W1 N1 2.142(3) .
W1 N10 2.145(2) .
W1 I1F 2.470(10) .
W1 W2 3.05863(17) .
W2 N11 2.150(2) .
W2 N5 2.162(2) .
W2 N8 2.168(2) .
W2 N2 2.169(2) .
W2 N12 2.186(2) .
W2 N3 2.193(2) .
W2 N9 2.199(3) .
W2 N6 2.211(2) .
W3 O2 1.695(2) .
W3 N16 2.139(3) .
W3 N13 2.139(3) .
W3 N22 2.141(3) .
W3 N19 2.144(2) .
W3 I2F 2.499(11) .
W3 W4 3.07420(17) .
W4 N17 2.153(2) .
W4 N20 2.159(2) .
W4 N23 2.168(3) .
W4 N14 2.170(2) .
W4 N24 2.184(2) .
W4 N21 2.193(2) .
W4 N18 2.205(2) .
W4 N15 2.213(2) .
I1A I2 2.9483(4) .
I1F C12 2.553(11) 2_566
I2 I3 2.9034(11) .
I4 I5 2.8955(5) .
I4A I5 2.615(13) .
I4B I5 2.864(12) .
I5 I6A 2.705(10) .
I5 I6B 2.9389(13) .
I5 I6 3.141(11) .
I7 I8 2.9479(4) .
I7A I8A 2.925(4) .
I8 I9 2.8757(4) .
I8A I9A 2.853(5) .
I10 I11B 2.824(15) 2_556
I10 I11B 2.824(15) .
I10 I11 2.9073(3) .
I10 I11 2.9073(3) 2_556
I12 I13B 2.831(8) 2_545
I12 I13B 2.831(8) .
I12 I13 2.9230(3) .
I12 I13 2.9230(3) 2_545
Cl3A C2SA 1.827(16) .
Cl3A Cl2A 2.41(3) .
Cl1S C1S 1.831(7) .
Cl2S C1S 1.632(8) .
Cl2A C2SA 1.821(17) .
Cl3S C2S 1.813(8) .
Cl4S C2S 1.770(8) .
N1 C1 1.358(4) .
N1 C5 1.362(4) .
N2 C5 1.371(4) .
N2 C6 1.374(4) .
N3 C10 1.339(4) .
N3 C6 1.350(4) .
N4 C15 1.351(4) .
N4 C11 1.362(4) .
N5 C16 1.371(4) .
N5 C15 1.376(4) .
N6 C20 1.336(4) .
N6 C16 1.352(4) .
N7 C25 1.355(4) .
N7 C21 1.358(4) .
N8 C26 1.371(4) .
N8 C25 1.376(4) .
N9 C30 1.330(4) .
N9 C26 1.352(4) .
N10 C31 1.357(4) .
N10 C35 1.363(4) .
N11 C35 1.367(4) .
N11 C36 1.384(4) .
N12 C40 1.336(4) .
N12 C36 1.348(4) .
N13 C45 1.351(4) .
N13 C41 1.363(4) .
N14 C46 1.369(4) .
N14 C45 1.375(4) .
N15 C50 1.343(4) .
N15 C46 1.351(4) .
N16 C51 1.358(4) .
N16 C55 1.362(4) .
N17 C55 1.371(4) .
N17 C56 1.375(4) .
N18 C60 1.340(4) .
N18 C56 1.351(4) .
N19 C61 1.352(4) .
N19 C65 1.361(4) .
N20 C65 1.372(4) .
N20 C66 1.381(4) .
N21 C70 1.337(4) .
N21 C66 1.346(4) .
N22 C75 1.355(4) .
N22 C71 1.356(4) .
N23 C75 1.373(4) .
N23 C76 1.375(4) .
N24 C80 1.334(4) .
N24 C76 1.351(4) .
C1 C2 1.375(5) .
C1 H1 0.9500 .
C1S H1SC 0.9900 .
C1S H1SD 0.9900 .
C2SA H1SB 0.9900 .
C2SA H1SA 0.9900 .
C2 C3 1.389(5) .
C2 H2 0.9500 .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3 C4 1.382(4) .
C3 H3 0.9500 .
C4 C5 1.397(4) .
C4 H4 0.9500 .
C6 C7 1.395(4) .
C7 C8 1.385(5) .
C7 H7 0.9500 .
C8 C9 1.390(5) .
C8 H8 0.9500 .
C9 C10 1.386(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.376(5) .
C11 H11 0.9500 .
C12 C13 1.387(5) .
C12 I1F 2.553(11) 2_566
C12 H12 0.9500 .
C13 C14 1.379(5) .
C13 H13 0.9500 .
C14 C15 1.399(4) .
C14 H14 0.9500 .
C16 C17 1.392(4) .
C17 C18 1.388(5) .
C17 H17 0.9500 .
C18 C19 1.390(5) .
C18 H18 0.9500 .
C19 C20 1.384(4) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.373(5) .
C21 H21 0.9500 .
C22 C23 1.390(5) .
C22 H22 0.9500 .
C23 C24 1.373(5) .
C23 H23 0.9500 .
C24 C25 1.392(4) .
C24 H24 0.9500 .
C26 C27 1.388(4) .
C27 C28 1.384(5) .
C27 H27 0.9500 .
C28 C29 1.391(5) .
C28 H28 0.9500 .
C29 C30 1.384(5) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.367(4) .
C31 H31 0.9500 .
C32 C33 1.398(5) .
C32 H32 0.9500 .
C33 C34 1.383(4) .
C33 H33 0.9500 .
C34 C35 1.396(4) .
C34 H34 0.9500 .
C36 C37 1.393(4) .
C37 C38 1.394(5) .
C37 H37 0.9500 .
C38 C39 1.387(5) .
C38 H38 0.9500 .
C39 C40 1.375(5) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.374(5) .
C41 H41 0.9500 .
C42 C43 1.390(5) .
C42 H42 0.9500 .
C43 C44 1.378(5) .
C43 H43 0.9500 .
C44 C45 1.403(4) .
C44 H44 0.9500 .
C46 C47 1.395(4) .
C47 C48 1.385(4) .
C47 H47 0.9500 .
C48 C49 1.392(5) .
C48 H48 0.9500 .
C49 C50 1.384(4) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 C52 1.373(5) .
C51 H51 0.9500 .
C52 C53 1.395(5) .
C52 H52 0.9500 .
C53 C54 1.377(4) .
C53 H53 0.9500 .
C54 C55 1.397(4) .
C54 H54 0.9500 .
C56 C57 1.391(4) .
C57 C58 1.384(4) .
C57 H57 0.9500 .
C58 C59 1.393(5) .
C58 H58 0.9500 .
C59 C60 1.382(4) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C62 1.379(5) .
C61 H61 0.9500 .
C62 C63 1.396(5) .
C62 H62 0.9500 .
C63 C64 1.380(4) .
C63 H63 0.9500 .
C64 C65 1.403(4) .
C64 H64 0.9500 .
C66 C67 1.394(4) .
C67 C68 1.388(4) .
C67 H67 0.9500 .
C68 C69 1.390(5) .
C68 H68 0.9500 .
C69 C70 1.380(4) .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 C72 1.374(5) .
C71 H71 0.9500 .
C72 C73 1.384(6) .
C72 H72 0.9500 .
C73 C74 1.381(5) .
C73 H73 0.9500 .
C74 C75 1.405(4) .
C74 H74 0.9500 .
C76 C77 1.400(4) .
C77 C78 1.379(5) .
C77 H77 0.9500 .
C78 C79 1.398(5) .
C78 H78 0.9500 .
C79 C80 1.383(5) .
C79 H79 0.9500 .
C80 H80 0.9500 .
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
O1 W1 W2 N11 -86.4(13) . .
N4 W1 W2 N11 151.58(10) . .
N7 W1 W2 N11 59.02(10) . .
N1 W1 W2 N11 -119.91(10) . .
N10 W1 W2 N11 -26.88(10) . .
I1F W1 W2 N11 131.2(15) . .
O1 W1 W2 N5 94.6(13) . .
N4 W1 W2 N5 -27.44(11) . .
N7 W1 W2 N5 -120.01(10) . .
N1 W1 W2 N5 61.06(10) . .
N10 W1 W2 N5 154.10(10) . .
I1F W1 W2 N5 -47.9(15) . .
O1 W1 W2 N8 -175.1(13) . .
N4 W1 W2 N8 62.85(11) . .
N7 W1 W2 N8 -29.71(10) . .
N1 W1 W2 N8 151.36(10) . .
N10 W1 W2 N8 -115.61(10) . .
I1F W1 W2 N8 42.4(15) . .
O1 W1 W2 N2 2.9(13) . .
N4 W1 W2 N2 -119.17(10) . .
N7 W1 W2 N2 148.27(10) . .
N1 W1 W2 N2 -30.66(9) . .
N10 W1 W2 N2 62.37(10) . .
I1F W1 W2 N2 -139.6(15) . .
O1 W1 W2 N12 -117.9(13) . .
N4 W1 W2 N12 120.08(11) . .
N7 W1 W2 N12 27.51(10) . .
N1 W1 W2 N12 -151.41(10) . .
N10 W1 W2 N12 -58.38(10) . .
I1F W1 W2 N12 99.7(15) . .
O1 W1 W2 N3 -24.8(13) . .
N4 W1 W2 N3 -146.84(11) . .
N7 W1 W2 N3 120.60(10) . .
N1 W1 W2 N3 -58.33(10) . .
N10 W1 W2 N3 34.70(10) . .
I1F W1 W2 N3 -167.2(15) . .
O1 W1 W2 N9 153.5(13) . .
N4 W1 W2 N9 31.44(11) . .
N7 W1 W2 N9 -61.13(10) . .
N1 W1 W2 N9 119.94(10) . .
N10 W1 W2 N9 -147.03(10) . .
I1F W1 W2 N9 11.0(15) . .
O1 W1 W2 N6 64.0(13) . .
N4 W1 W2 N6 -58.01(10) . .
N7 W1 W2 N6 -150.57(10) . .
N1 W1 W2 N6 30.50(10) . .
N10 W1 W2 N6 123.53(10) . .
I1F W1 W2 N6 -78.4(15) . .
O2 W3 W4 N17 3(11) . .
N16 W3 W4 N17 -29.33(9) . .
N13 W3 W4 N17 -118.50(10) . .
N22 W3 W4 N17 151.64(10) . .
N19 W3 W4 N17 62.33(10) . .
I2F W3 W4 N17 -96.3(15) . .
O2 W3 W4 N20 -87(11) . .
N16 W3 W4 N20 -119.53(10) . .
N13 W3 W4 N20 151.30(10) . .
N22 W3 W4 N20 61.44(11) . .
N19 W3 W4 N20 -27.86(10) . .
I2F W3 W4 N20 173.5(15) . .
O2 W3 W4 N23 -176(100) . .
N16 W3 W4 N23 151.60(10) . .
N13 W3 W4 N23 62.43(10) . .
N22 W3 W4 N23 -27.43(10) . .
N19 W3 W4 N23 -116.74(10) . .
I2F W3 W4 N23 84.6(15) . .
O2 W3 W4 N14 95(11) . .
N16 W3 W4 N14 62.67(10) . .
N13 W3 W4 N14 -26.50(10) . .
N22 W3 W4 N14 -116.36(10) . .
N19 W3 W4 N14 154.33(10) . .
I2F W3 W4 N14 -4.3(15) . .
O2 W3 W4 N24 154(11) . .
N16 W3 W4 N24 121.46(10) . .
N13 W3 W4 N24 32.29(10) . .
N22 W3 W4 N24 -57.57(10) . .
N19 W3 W4 N24 -146.87(10) . .
I2F W3 W4 N24 54.5(15) . .
O2 W3 W4 N21 -116(11) . .
N16 W3 W4 N21 -148.39(10) . .
N13 W3 W4 N21 122.44(10) . .
N22 W3 W4 N21 32.58(11) . .
N19 W3 W4 N21 -56.72(10) . .
I2F W3 W4 N21 144.7(15) . .
O2 W3 W4 N18 -26(11) . .
N16 W3 W4 N18 -58.20(10) . .
N13 W3 W4 N18 -147.37(10) . .
N22 W3 W4 N18 122.77(11) . .
N19 W3 W4 N18 33.47(10) . .
I2F W3 W4 N18 -125.1(15) . .
O2 W3 W4 N15 64(11) . .
N16 W3 W4 N15 31.40(10) . .
N13 W3 W4 N15 -57.77(10) . .
N22 W3 W4 N15 -147.63(10) . .
N19 W3 W4 N15 123.07(10) . .
I2F W3 W4 N15 -35.6(15) . .
O1 W1 I1F C12 173(4) . 2_566
N4 W1 I1F C12 -37(2) . 2_566
N7 W1 I1F C12 55(2) . 2_566
N1 W1 I1F C12 -124(2) . 2_566
N10 W1 I1F C12 141(2) . 2_566
W2 W1 I1F C12 -17(4) . 2_566
O1 W1 N1 C1 33.5(2) . .
N4 W1 N1 C1 -61.3(2) . .
N7 W1 N1 C1 -154.7(5) . .
N10 W1 N1 C1 127.9(2) . .
I1F W1 N1 C1 22.5(3) . .
W2 W1 N1 C1 -148.5(2) . .
O1 W1 N1 C5 -146.7(2) . .
N4 W1 N1 C5 118.5(2) . .
N7 W1 N1 C5 25.1(7) . .
N10 W1 N1 C5 -52.3(2) . .
I1F W1 N1 C5 -157.6(3) . .
W2 W1 N1 C5 31.4(2) . .
N11 W2 N2 C5 124.0(3) . .
N5 W2 N2 C5 -13.6(3) . .
N8 W2 N2 C5 55.7(3) . .
N12 W2 N2 C5 165.8(2) . .
N3 W2 N2 C5 -154.2(3) . .
N9 W2 N2 C5 -51.4(4) . .
N6 W2 N2 C5 -74.0(3) . .
W1 W2 N2 C5 53.2(2) . .
N11 W2 N2 C6 -83.48(17) . .
N5 W2 N2 C6 138.92(18) . .
N8 W2 N2 C6 -151.77(17) . .
N12 W2 N2 C6 -41.7(2) . .
N3 W2 N2 C6 -1.72(16) . .
N9 W2 N2 C6 101.1(2) . .
N6 W2 N2 C6 78.47(18) . .
W1 W2 N2 C6 -154.27(18) . .
N11 W2 N3 C10 -96.8(3) . .
N5 W2 N3 C10 125.0(3) . .
N8 W2 N3 C10 -57.7(4) . .
N2 W2 N3 C10 176.4(4) . .
N12 W2 N3 C10 -35.4(3) . .
N9 W2 N3 C10 28.1(4) . .
N6 W2 N3 C10 92.7(3) . .
W1 W2 N3 C10 -153.7(3) . .
N11 W2 N3 C6 88.51(18) . .
N5 W2 N3 C6 -49.7(2) . .
N8 W2 N3 C6 127.6(2) . .
N2 W2 N3 C6 1.75(16) . .
N12 W2 N3 C6 149.91(19) . .
N9 W2 N3 C6 -146.58(17) . .
N6 W2 N3 C6 -82.00(18) . .
W1 W2 N3 C6 31.59(19) . .
O1 W1 N4 C15 -152.8(2) . .
N7 W1 N4 C15 110.6(2) . .
N1 W1 N4 C15 -59.6(2) . .
N10 W1 N4 C15 33.9(8) . .
I1F W1 N4 C15 -159.0(3) . .
W2 W1 N4 C15 24.3(2) . .
O1 W1 N4 C11 26.6(3) . .
N7 W1 N4 C11 -70.0(3) . .
N1 W1 N4 C11 119.8(3) . .
N10 W1 N4 C11 -146.7(6) . .
I1F W1 N4 C11 20.4(4) . .
W2 W1 N4 C11 -156.4(3) . .
N11 W2 N5 C16 -150.68(17) . .
N8 W2 N5 C16 143.57(19) . .
N2 W2 N5 C16 -80.59(18) . .
N12 W2 N5 C16 100.5(2) . .
N3 W2 N5 C16 -37.7(2) . .
N9 W2 N5 C16 82.72(18) . .
N6 W2 N5 C16 -0.91(16) . .
W1 W2 N5 C16 -149.40(19) . .
N11 W2 N5 C15 52.2(3) . .
N8 W2 N5 C15 -13.5(3) . .
N2 W2 N5 C15 122.3(3) . .
N12 W2 N5 C15 -56.6(4) . .
N3 W2 N5 C15 165.3(3) . .
N9 W2 N5 C15 -74.4(3) . .
N6 W2 N5 C15 -158.0(3) . .
W1 W2 N5 C15 53.5(3) . .
N11 W2 N6 C20 -44.3(4) . .
N5 W2 N6 C20 -174.2(4) . .
N8 W2 N6 C20 139.7(3) . .
N2 W2 N6 C20 -85.6(3) . .
N12 W2 N6 C20 40.3(4) . .
N3 W2 N6 C20 -24.0(3) . .
N9 W2 N6 C20 104.7(3) . .
W1 W2 N6 C20 -141.7(3) . .
N11 W2 N6 C16 130.8(2) . .
N5 W2 N6 C16 0.92(16) . .
N8 W2 N6 C16 -45.2(2) . .
N2 W2 N6 C16 89.55(18) . .
N12 W2 N6 C16 -144.64(17) . .
N3 W2 N6 C16 151.11(19) . .
N9 W2 N6 C16 -80.16(18) . .
W1 W2 N6 C16 33.43(19) . .
O1 W1 N7 C25 -156.8(2) . .
N4 W1 N7 C25 -61.6(2) . .
N1 W1 N7 C25 31.5(7) . .
N10 W1 N7 C25 109.4(2) . .
I1F W1 N7 C25 -145.9(3) . .
W2 W1 N7 C25 25.2(2) . .
O1 W1 N7 C21 28.5(3) . .
N4 W1 N7 C21 123.7(3) . .
N1 W1 N7 C21 -143.3(5) . .
N10 W1 N7 C21 -65.3(3) . .
I1F W1 N7 C21 39.4(3) . .
W2 W1 N7 C21 -149.5(3) . .
N11 W2 N8 C26 138.61(19) . .
N5 W2 N8 C26 -82.39(19) . .
N2 W2 N8 C26 -152.59(17) . .
N12 W2 N8 C26 77.54(19) . .
N3 W2 N8 C26 99.8(3) . .
N9 W2 N8 C26 -2.81(17) . .
N6 W2 N8 C26 -43.3(2) . .
W1 W2 N8 C26 -150.0(2) . .
N11 W2 N8 C25 -13.7(3) . .
N5 W2 N8 C25 125.3(3) . .
N2 W2 N8 C25 55.1(3) . .
N12 W2 N8 C25 -74.7(3) . .
N3 W2 N8 C25 -52.5(4) . .
N9 W2 N8 C25 -155.1(3) . .
N6 W2 N8 C25 164.4(2) . .
W1 W2 N8 C25 57.7(3) . .
N11 W2 N9 C30 131.8(3) . .
N5 W2 N9 C30 -92.5(4) . .
N8 W2 N9 C30 -179.2(4) . .
N2 W2 N9 C30 -53.7(4) . .
N12 W2 N9 C30 96.4(4) . .
N3 W2 N9 C30 32.3(4) . .
N6 W2 N9 C30 -31.1(3) . .
W1 W2 N9 C30 -146.0(3) . .
N11 W2 N9 C26 -46.1(2) . .
N5 W2 N9 C26 89.61(19) . .
N8 W2 N9 C26 2.85(17) . .
N2 W2 N9 C26 128.4(2) . .
N12 W2 N9 C26 -81.49(19) . .
N3 W2 N9 C26 -145.63(17) . .
N6 W2 N9 C26 151.0(2) . .
W1 W2 N9 C26 36.1(2) . .
O1 W1 N10 C31 18.8(2) . .
N4 W1 N10 C31 -167.8(6) . .
N7 W1 N10 C31 114.9(2) . .
N1 W1 N10 C31 -74.7(2) . .
I1F W1 N10 C31 25.4(3) . .
W2 W1 N10 C31 -158.2(2) . .
O1 W1 N10 C35 -155.0(2) . .
N4 W1 N10 C35 18.3(7) . .
N7 W1 N10 C35 -58.9(2) . .
N1 W1 N10 C35 111.5(2) . .
I1F W1 N10 C35 -148.4(3) . .
W2 W1 N10 C35 28.0(2) . .
N5 W2 N11 C35 48.9(3) . .
N8 W2 N11 C35 114.7(3) . .
N2 W2 N11 C35 -21.5(3) . .
N12 W2 N11 C35 -163.6(3) . .
N3 W2 N11 C35 -82.1(3) . .
N9 W2 N11 C35 156.0(2) . .
N6 W2 N11 C35 -62.0(4) . .
W1 W2 N11 C35 47.7(2) . .
N5 W2 N11 C36 -148.11(17) . .
N8 W2 N11 C36 -82.35(17) . .
N2 W2 N11 C36 141.44(18) . .
N12 W2 N11 C36 -0.62(16) . .
N3 W2 N11 C36 80.85(17) . .
N9 W2 N11 C36 -41.1(2) . .
N6 W2 N11 C36 100.9(2) . .
W1 W2 N11 C36 -149.36(18) . .
N11 W2 N12 C40 -177.2(4) . .
N5 W2 N12 C40 -48.1(4) . .
N8 W2 N12 C40 -91.6(3) . .
N2 W2 N12 C40 133.2(3) . .
N3 W2 N12 C40 98.5(3) . .
N9 W2 N12 C40 -30.3(3) . .
N6 W2 N12 C40 35.1(4) . .
W1 W2 N12 C40 -142.9(3) . .
N11 W2 N12 C36 0.63(16) . .
N5 W2 N12 C36 129.7(2) . .
N8 W2 N12 C36 86.24(18) . .
N2 W2 N12 C36 -48.9(2) . .
N3 W2 N12 C36 -83.64(18) . .
N9 W2 N12 C36 147.54(19) . .
N6 W2 N12 C36 -147.01(17) . .
W1 W2 N12 C36 34.98(19) . .
O2 W3 N13 C45 -156.3(2) . .
N16 W3 N13 C45 -61.2(2) . .
N22 W3 N13 C45 108.5(2) . .
N19 W3 N13 C45 29.0(8) . .
I2F W3 N13 C45 -152.8(3) . .
W4 W3 N13 C45 23.3(2) . .
O2 W3 N13 C41 24.2(3) . .
N16 W3 N13 C41 119.3(3) . .
N22 W3 N13 C41 -71.0(3) . .
N19 W3 N13 C41 -150.5(6) . .
I2F W3 N13 C41 27.7(4) . .
W4 W3 N13 C41 -156.2(2) . .
N17 W4 N14 C46 -81.35(18) . .
N20 W4 N14 C46 -152.16(16) . .
N23 W4 N14 C46 141.29(18) . .
N24 W4 N14 C46 80.40(18) . .
N21 W4 N14 C46 100.3(2) . .
N18 W4 N14 C46 -38.9(2) . .
N15 W4 N14 C46 -1.68(16) . .
W3 W4 N14 C46 -149.36(18) . .
N17 W4 N14 C45 120.1(3) . .
N20 W4 N14 C45 49.3(3) . .
N23 W4 N14 C45 -17.3(3) . .
N24 W4 N14 C45 -78.1(3) . .
N21 W4 N14 C45 -58.2(4) . .
N18 W4 N14 C45 162.6(3) . .
N15 W4 N14 C45 -160.2(3) . .
W3 W4 N14 C45 52.1(3) . .
N17 W4 N15 C50 -86.3(3) . .
N20 W4 N15 C50 -47.9(4) . .
N23 W4 N15 C50 137.5(3) . .
N14 W4 N15 C50 -175.2(4) . .
N24 W4 N15 C50 101.8(3) . .
N21 W4 N15 C50 38.2(4) . .
N18 W4 N15 C50 -24.9(3) . .
W3 W4 N15 C50 -141.6(3) . .
N17 W4 N15 C46 90.64(18) . .
N20 W4 N15 C46 129.1(2) . .
N23 W4 N15 C46 -45.6(2) . .
N14 W4 N15 C46 1.70(16) . .
N24 W4 N15 C46 -81.29(18) . .
N21 W4 N15 C46 -144.93(16) . .
N18 W4 N15 C46 152.06(18) . .
W3 W4 N15 C46 35.29(18) . .
O2 W3 N16 C51 28.5(2) . .
N13 W3 N16 C51 -65.3(2) . .
N22 W3 N16 C51 -146.4(5) . .
N19 W3 N16 C51 123.1(2) . .
I2F W3 N16 C51 18.7(4) . .
W4 W3 N16 C51 -151.8(2) . .
O2 W3 N16 C55 -152.6(2) . .
N13 W3 N16 C55 113.6(2) . .
N22 W3 N16 C55 32.5(7) . .
N19 W3 N16 C55 -58.0(2) . .
I2F W3 N16 C55 -162.4(3) . .
W4 W3 N16 C55 27.1(2) . .
N20 W4 N17 C55 123.4(3) . .
N23 W4 N17 C55 55.8(3) . .
N14 W4 N17 C55 -12.9(3) . .
N24 W4 N17 C55 -55.4(4) . .
N21 W4 N17 C55 166.1(2) . .
N18 W4 N17 C55 -154.4(3) . .
N15 W4 N17 C55 -73.0(3) . .
W3 W4 N17 C55 54.6(2) . .
N20 W4 N17 C56 -83.88(17) . .
N23 W4 N17 C56 -151.44(16) . .
N14 W4 N17 C56 139.86(18) . .
N24 W4 N17 C56 97.4(2) . .
N21 W4 N17 C56 -41.1(2) . .
N18 W4 N17 C56 -1.67(16) . .
N15 W4 N17 C56 79.74(17) . .
W3 W4 N17 C56 -152.64(18) . .
N17 W4 N18 C60 178.8(4) . .
N20 W4 N18 C60 -94.7(3) . .
N23 W4 N18 C60 -52.4(4) . .
N14 W4 N18 C60 127.9(3) . .
N24 W4 N18 C60 30.1(4) . .
N21 W4 N18 C60 -33.4(3) . .
N15 W4 N18 C60 95.5(3) . .
W3 W4 N18 C60 -150.2(3) . .
N17 W4 N18 C56 1.69(16) . .
N20 W4 N18 C56 88.14(18) . .
N23 W4 N18 C56 130.4(2) . .
N14 W4 N18 C56 -49.2(2) . .
N24 W4 N18 C56 -146.99(16) . .
N21 W4 N18 C56 149.49(19) . .
N15 W4 N18 C56 -81.57(17) . .
W3 W4 N18 C56 32.67(19) . .
O2 W3 N19 C61 23.9(3) . .
N16 W3 N19 C61 -71.3(2) . .
N13 W3 N19 C61 -161.4(6) . .
N22 W3 N19 C61 119.0(2) . .
I2F W3 N19 C61 20.4(4) . .
W4 W3 N19 C61 -155.7(2) . .
O2 W3 N19 C65 -154.2(2) . .
N16 W3 N19 C65 110.6(2) . .
N13 W3 N19 C65 20.5(8) . .
N22 W3 N19 C65 -59.0(2) . .
I2F W3 N19 C65 -157.6(3) . .
W4 W3 N19 C65 26.2(2) . .
N17 W4 N20 C65 -16.6(3) . .
N23 W4 N20 C65 121.2(3) . .
N14 W4 N20 C65 54.7(3) . .
N24 W4 N20 C65 162.7(2) . .
N21 W4 N20 C65 -156.9(3) . .
N18 W4 N20 C65 -77.2(3) . .
N15 W4 N20 C65 -54.4(4) . .
W3 W4 N20 C65 52.0(3) . .
N17 W4 N20 C66 140.41(18) . .
N23 W4 N20 C66 -81.79(18) . .
N14 W4 N20 C66 -148.26(17) . .
N24 W4 N20 C66 -40.3(2) . .
N21 W4 N20 C66 0.08(16) . .
N18 W4 N20 C66 79.81(18) . .
N15 W4 N20 C66 102.6(2) . .
W3 W4 N20 C66 -151.04(19) . .
N17 W4 N21 C70 126.6(3) . .
N20 W4 N21 C70 177.6(4) . .
N23 W4 N21 C70 -96.7(3) . .
N14 W4 N21 C70 -55.4(4) . .
N24 W4 N21 C70 -35.4(3) . .
N18 W4 N21 C70 92.1(3) . .
N15 W4 N21 C70 28.8(4) . .
W3 W4 N21 C70 -151.4(3) . .
N17 W4 N21 C66 -51.1(2) . .
N20 W4 N21 C66 -0.08(17) . .
N23 W4 N21 C66 85.60(18) . .
N14 W4 N21 C66 126.9(2) . .
N24 W4 N21 C66 146.96(19) . .
N18 W4 N21 C66 -85.53(18) . .
N15 W4 N21 C66 -148.87(17) . .
W3 W4 N21 C66 30.90(19) . .
O2 W3 N22 C75 -154.9(2) . .
N16 W3 N22 C75 20.0(7) . .
N13 W3 N22 C75 -61.0(2) . .
N19 W3 N22 C75 110.7(2) . .
I2F W3 N22 C75 -145.0(4) . .
W4 W3 N22 C75 25.4(2) . .
O2 W3 N22 C71 24.7(3) . .
N16 W3 N22 C71 -160.4(5) . .
N13 W3 N22 C71 118.6(3) . .
N19 W3 N22 C71 -69.7(3) . .
I2F W3 N22 C71 34.6(4) . .
W4 W3 N22 C71 -155.0(3) . .
N17 W4 N23 C75 50.7(3) . .
N20 W4 N23 C75 -17.2(3) . .
N14 W4 N23 C75 120.4(3) . .
N24 W4 N23 C75 -158.5(3) . .
N21 W4 N23 C75 -78.1(3) . .
N18 W4 N23 C75 -59.3(4) . .
N15 W4 N23 C75 160.4(2) . .
W3 W4 N23 C75 51.9(3) . .
N17 W4 N23 C76 -153.12(16) . .
N20 W4 N23 C76 138.92(18) . .
N14 W4 N23 C76 -83.42(18) . .
N24 W4 N23 C76 -2.36(16) . .
N21 W4 N23 C76 78.00(18) . .
N18 W4 N23 C76 96.9(2) . .
N15 W4 N23 C76 -43.5(2) . .
W3 W4 N23 C76 -151.92(18) . .
N17 W4 N24 C80 -52.5(4) . .
N20 W4 N24 C80 129.0(3) . .
N23 W4 N24 C80 178.2(4) . .
N14 W4 N24 C80 -95.8(3) . .
N21 W4 N24 C80 93.8(3) . .
N18 W4 N24 C80 30.3(4) . .
N15 W4 N24 C80 -34.8(3) . .
W3 W4 N24 C80 -149.3(3) . .
N17 W4 N24 C76 131.7(2) . .
N20 W4 N24 C76 -46.8(2) . .
N23 W4 N24 C76 2.40(16) . .
N14 W4 N24 C76 88.32(18) . .
N21 W4 N24 C76 -82.06(18) . .
N18 W4 N24 C76 -145.50(17) . .
N15 W4 N24 C76 149.35(19) . .
W3 W4 N24 C76 34.84(19) . .
C5 N1 C1 C2 3.5(4) . .
W1 N1 C1 C2 -176.7(2) . .
N1 C1 C2 C3 -0.5(5) . .
C1 C2 C3 C4 -1.7(5) . .
C2 C3 C4 C5 0.8(5) . .
C1 N1 C5 N2 171.4(3) . .
W1 N1 C5 N2 -8.4(3) . .
C1 N1 C5 C4 -4.3(4) . .
W1 N1 C5 C4 175.8(2) . .
C6 N2 C5 N1 168.9(3) . .
W2 N2 C5 N1 -45.0(4) . .
C6 N2 C5 C4 -15.6(5) . .
W2 N2 C5 C4 130.4(3) . .
C3 C4 C5 N1 2.2(5) . .
C3 C4 C5 N2 -172.9(3) . .
C10 N3 C6 N2 -178.6(3) . .
W2 N3 C6 N2 -2.5(2) . .
C10 N3 C6 C7 3.2(4) . .
W2 N3 C6 C7 179.3(3) . .
C5 N2 C6 N3 157.5(3) . .
W2 N2 C6 N3 2.5(2) . .
C5 N2 C6 C7 -24.6(5) . .
W2 N2 C6 C7 -179.6(3) . .
N3 C6 C7 C8 -4.1(5) . .
N2 C6 C7 C8 178.3(3) . .
C6 C7 C8 C9 1.9(5) . .
C7 C8 C9 C10 1.1(5) . .
C6 N3 C10 C9 0.0(4) . .
W2 N3 C10 C9 -173.8(2) . .
C8 C9 C10 N3 -2.1(5) . .
C15 N4 C11 C12 1.5(5) . .
W1 N4 C11 C12 -177.8(3) . .
N4 C11 C12 C13 -3.9(6) . .
N4 C11 C12 I1F 166.0(4) . 2_566
C11 C12 C13 C14 2.3(7) . .
I1F C12 C13 C14 -163.1(5) 2_566 .
C12 C13 C14 C15 1.5(6) . .
C11 N4 C15 N5 179.5(3) . .
W1 N4 C15 N5 -1.1(4) . .
C11 N4 C15 C14 2.4(5) . .
W1 N4 C15 C14 -178.2(3) . .
C16 N5 C15 N4 157.2(3) . .
W2 N5 C15 N4 -50.4(4) . .
C16 N5 C15 C14 -25.9(5) . .
W2 N5 C15 C14 126.5(3) . .
C13 C14 C15 N4 -3.9(5) . .
C13 C14 C15 N5 179.4(3) . .
C20 N6 C16 N5 175.2(3) . .
W2 N6 C16 N5 -1.3(2) . .
C20 N6 C16 C17 -0.4(4) . .
W2 N6 C16 C17 -177.0(3) . .
C15 N5 C16 N6 161.7(3) . .
W2 N5 C16 N6 1.3(2) . .
C15 N5 C16 C17 -23.3(5) . .
W2 N5 C16 C17 176.3(3) . .
N6 C16 C17 C18 0.3(5) . .
N5 C16 C17 C18 -174.1(3) . .
C16 C17 C18 C19 -0.3(5) . .
C17 C18 C19 C20 0.5(5) . .
C16 N6 C20 C19 0.6(4) . .
W2 N6 C20 C19 174.9(2) . .
C18 C19 C20 N6 -0.6(5) . .
C25 N7 C21 C22 1.0(5) . .
W1 N7 C21 C22 175.6(3) . .
N7 C21 C22 C23 -1.9(6) . .
C21 C22 C23 C24 1.3(6) . .
C22 C23 C24 C25 0.2(6) . .
C21 N7 C25 N8 175.6(3) . .
W1 N7 C25 N8 0.6(3) . .
C21 N7 C25 C24 0.6(5) . .
W1 N7 C25 C24 -174.5(2) . .
C26 N8 C25 N7 158.7(3) . .
W2 N8 C25 N7 -55.3(4) . .
C26 N8 C25 C24 -26.5(5) . .
W2 N8 C25 C24 119.5(3) . .
C23 C24 C25 N7 -1.2(5) . .
C23 C24 C25 N8 -175.6(3) . .
C30 N9 C26 N8 177.5(3) . .
W2 N9 C26 N8 -4.0(2) . .
C30 N9 C26 C27 1.0(5) . .
W2 N9 C26 C27 179.5(3) . .
C25 N8 C26 N9 159.2(3) . .
W2 N8 C26 N9 4.1(2) . .
C25 N8 C26 C27 -25.0(6) . .
W2 N8 C26 C27 179.9(4) . .
N9 C26 C27 C28 -0.9(5) . .
N8 C26 C27 C28 -176.3(4) . .
C26 C27 C28 C29 0.4(6) . .
C27 C28 C29 C30 0.0(6) . .
C26 N9 C30 C29 -0.6(5) . .
W2 N9 C30 C29 -178.1(3) . .
C28 C29 C30 N9 0.0(5) . .
C35 N10 C31 C32 2.1(5) . .
W1 N10 C31 C32 -171.8(2) . .
N10 C31 C32 C33 -2.5(5) . .
C31 C32 C33 C34 0.7(5) . .
C32 C33 C34 C35 1.2(5) . .
C31 N10 C35 N11 177.8(3) . .
W1 N10 C35 N11 -8.2(3) . .
C31 N10 C35 C34 0.0(4) . .
W1 N10 C35 C34 174.0(2) . .
C36 N11 C35 N10 160.9(3) . .
W2 N11 C35 N10 -40.1(4) . .
C36 N11 C35 C34 -21.4(5) . .
W2 N11 C35 C34 137.6(3) . .
C33 C34 C35 N10 -1.6(5) . .
C33 C34 C35 N11 -179.1(3) . .
C40 N12 C36 N11 177.5(3) . .
W2 N12 C36 N11 -0.9(2) . .
C40 N12 C36 C37 1.1(4) . .
W2 N12 C36 C37 -177.3(3) . .
C35 N11 C36 N12 165.8(3) . .
W2 N11 C36 N12 0.9(2) . .
C35 N11 C36 C37 -18.4(5) . .
W2 N11 C36 C37 176.6(3) . .
N12 C36 C37 C38 -0.9(5) . .
N11 C36 C37 C38 -176.1(3) . .
C36 C37 C38 C39 0.1(5) . .
C37 C38 C39 C40 0.5(5) . .
C36 N12 C40 C39 -0.5(5) . .
W2 N12 C40 C39 177.0(2) . .
C38 C39 C40 N12 -0.3(5) . .
C45 N13 C41 C42 0.4(5) . .
W3 N13 C41 C42 179.9(3) . .
N13 C41 C42 C43 -1.7(5) . .
C41 C42 C43 C44 0.3(5) . .
C42 C43 C44 C45 2.3(5) . .
C41 N13 C45 N14 179.0(3) . .
W3 N13 C45 N14 -0.6(3) . .
C41 N13 C45 C44 2.3(4) . .
W3 N13 C45 C44 -177.2(2) . .
C46 N14 C45 N13 156.7(3) . .
W4 N14 C45 N13 -49.4(4) . .
C46 N14 C45 C44 -26.8(5) . .
W4 N14 C45 C44 127.1(3) . .
C43 C44 C45 N13 -3.6(5) . .
C43 C44 C45 N14 -179.9(3) . .
C50 N15 C46 N14 175.4(3) . .
W4 N15 C46 N14 -2.4(2) . .
C50 N15 C46 C47 -0.4(4) . .
W4 N15 C46 C47 -178.2(2) . .
C45 N14 C46 N15 163.9(3) . .
W4 N14 C46 N15 2.5(2) . .
C45 N14 C46 C47 -21.0(5) . .
W4 N14 C46 C47 177.6(3) . .
N15 C46 C47 C48 -0.1(4) . .
N14 C46 C47 C48 -174.6(3) . .
C46 C47 C48 C49 0.5(5) . .
C47 C48 C49 C50 -0.5(5) . .
C46 N15 C50 C49 0.4(4) . .
W4 N15 C50 C49 176.9(2) . .
C48 C49 C50 N15 0.0(5) . .
C55 N16 C51 C52 3.1(4) . .
W3 N16 C51 C52 -178.0(2) . .
N16 C51 C52 C53 -2.4(5) . .
C51 C52 C53 C54 -0.6(5) . .
C52 C53 C54 C55 2.7(5) . .
C51 N16 C55 N17 175.6(3) . .
W3 N16 C55 N17 -3.3(3) . .
C51 N16 C55 C54 -0.8(4) . .
W3 N16 C55 C54 -179.8(2) . .
C56 N17 C55 N16 163.2(3) . .
W4 N17 C55 N16 -49.9(4) . .
C56 N17 C55 C54 -20.4(4) . .
W4 N17 C55 C54 126.5(3) . .
C53 C54 C55 N16 -2.0(4) . .
C53 C54 C55 N17 -178.0(3) . .
C60 N18 C56 N17 179.7(3) . .
W4 N18 C56 N17 -2.4(2) . .
C60 N18 C56 C57 2.0(4) . .
W4 N18 C56 C57 179.9(2) . .
C55 N17 C56 N18 158.2(3) . .
W4 N17 C56 N18 2.4(2) . .
C55 N17 C56 C57 -24.4(5) . .
W4 N17 C56 C57 179.8(3) . .
N18 C56 C57 C58 -2.3(4) . .
N17 C56 C57 C58 -179.3(3) . .
C56 C57 C58 C59 0.9(5) . .
C57 C58 C59 C60 0.7(5) . .
C56 N18 C60 C59 -0.2(4) . .
W4 N18 C60 C59 -176.9(2) . .
C58 C59 C60 N18 -1.1(5) . .
C65 N19 C61 C62 1.2(4) . .
W3 N19 C61 C62 -176.9(2) . .
N19 C61 C62 C63 -1.9(5) . .
C61 C62 C63 C64 0.7(5) . .
C62 C63 C64 C65 1.1(5) . .
C61 N19 C65 N20 177.9(3) . .
W3 N19 C65 N20 -3.9(3) . .
C61 N19 C65 C64 0.7(4) . .
W3 N19 C65 C64 178.9(2) . .
C66 N20 C65 N19 161.2(3) . .
W4 N20 C65 N19 -47.0(4) . .
C66 N20 C65 C64 -21.8(5) . .
W4 N20 C65 C64 130.1(3) . .
C63 C64 C65 N19 -1.8(4) . .
C63 C64 C65 N20 -178.7(3) . .
C70 N21 C66 N20 -178.2(3) . .
W4 N21 C66 N20 0.1(2) . .
C70 N21 C66 C67 5.0(4) . .
W4 N21 C66 C67 -176.6(2) . .
C65 N20 C66 N21 159.6(3) . .
W4 N20 C66 N21 -0.1(2) . .
C65 N20 C66 C67 -24.1(5) . .
W4 N20 C66 C67 176.1(3) . .
N21 C66 C67 C68 -5.4(4) . .
N20 C66 C67 C68 178.9(3) . .
C66 C67 C68 C69 1.7(5) . .
C67 C68 C69 C70 2.4(5) . .
C66 N21 C70 C69 -0.7(4) . .
W4 N21 C70 C69 -178.0(2) . .
C68 C69 C70 N21 -3.0(5) . .
C75 N22 C71 C72 1.2(6) . .
W3 N22 C71 C72 -178.4(4) . .
N22 C71 C72 C73 -2.2(8) . .
C71 C72 C73 C74 0.7(8) . .
C72 C73 C74 C75 1.7(7) . .
C71 N22 C75 N23 177.7(3) . .
W3 N22 C75 N23 -2.7(4) . .
C71 N22 C75 C74 1.2(5) . .
W3 N22 C75 C74 -179.1(3) . .
C76 N23 C75 N22 161.5(3) . .
W4 N23 C75 N22 -47.8(4) . .
C76 N23 C75 C74 -22.1(5) . .
W4 N23 C75 C74 128.6(3) . .
C73 C74 C75 N22 -2.7(6) . .
C73 C74 C75 N23 -178.8(4) . .
C80 N24 C76 N23 179.7(3) . .
W4 N24 C76 N23 -3.4(2) . .
C80 N24 C76 C77 1.8(4) . .
W4 N24 C76 C77 178.7(3) . .
C75 N23 C76 N24 162.3(3) . .
W4 N23 C76 N24 3.4(2) . .
C75 N23 C76 C77 -20.2(5) . .
W4 N23 C76 C77 -179.1(3) . .
N24 C76 C77 C78 -1.6(5) . .
N23 C76 C77 C78 -178.8(3) . .
C76 C77 C78 C79 -0.1(5) . .
C77 C78 C79 C80 1.5(6) . .
C76 N24 C80 C79 -0.3(5) . .
W4 N24 C80 C79 -175.5(3) . .
C78 C79 C80 N24 -1.3(5) . .
