#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/73/2227373.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_2227373
loop_
_publ_author_name
'Wang, Rong'
'Song, Li-Li'
'Hu, Ke-Yi'
'Jin, Qiong-Hua'
'Zhang, Cun-Lin'
_publ_section_title
;
 A tetrasilver(I)ditungsten(VI) cluster with sulfide and
 bis(diphenylphosphino)methane ligands
;
_journal_coeditor_code           DN2590
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1185
_journal_page_last               m1186
_journal_paper_doi               10.1107/S1600536810034197
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ag4 W2 S8 (C25 H22 P2)3], 2C3 H7 N O'
_chemical_formula_moiety         'C75 H66 Ag4 P6 S8 W2, 2(C3 H7 N O)'
_chemical_formula_sum            'C81 H80 Ag4 N2 O2 P6 S8 W2'
_chemical_formula_weight         2354.95
_chemical_name_systematic
;
tris[μ₂-bis(diphenylphosphino)methane]-
3:6κ²P:P';4:5κ²P:P';
5:6κ²P:P'-μ₅-sulfido-2:3:4:5:6κ⁵S-
μ₃-sulfido-1:3:4κ³S-
tetra-μ₂-sulfido-1:3κ²S;1:4κ²S;
2:5κ²S;2:6κ²S-disulfido-1κS,2κS-
tetrasilver(I)ditungsten(VI) N,N-dimethylformamide disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.2240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.931(2)
_cell_length_b                   14.0395(12)
_cell_length_c                   27.855(3)
_cell_measurement_reflns_used    27248
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     8565.5(14)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2004)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            69256
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.925
_exptl_absorpt_correction_T_max  0.2813
_exptl_absorpt_correction_T_min  0.2615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4600
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.43
_refine_diff_density_max         1.198
_refine_diff_density_min         -1.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         19520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0341P)²+13.8363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                18777
_reflns_number_total             19520
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn2590.cif
_cod_data_source_block           I
_cod_original_cell_volume        8565.6(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227373
_cod_database_fobs_code          2227373
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W1 0.685156(8) 0.527538(12) 0.590934(6) 0.00959(5) Uani d . 1 . .
W W2 0.828154(8) 0.329261(13) 0.458854(7) 0.01383(5) Uani d . 1 . .
Ag Ag1 0.701283(16) 0.55717(2) 0.490031(13) 0.01578(7) Uani d . 1 . .
Ag Ag2 0.797387(15) 0.41531(2) 0.598751(13) 0.01418(7) Uani d . 1 . .
Ag Ag3 0.776781(15) 0.20725(2) 0.532723(12) 0.01373(7) Uani d . 1 . .
Ag Ag4 0.693052(15) 0.34050(2) 0.401396(12) 0.01168(7) Uani d . 1 . .
S S1 0.60897(5) 0.52790(8) 0.52055(4) 0.0157(2) Uani d . 1 . .
S S2 0.77015(5) 0.59208(8) 0.57931(4) 0.0129(2) Uani d . 1 . .
S S3 0.70064(5) 0.37936(8) 0.62017(4) 0.0136(2) Uani d . 1 . .
S S4 0.65859(5) 0.61359(8) 0.64489(4) 0.0154(2) Uani d . 1 . .
S S5 0.75460(5) 0.37745(8) 0.49394(4) 0.0136(2) Uani d . 1 . .
S S6 0.84065(6) 0.17432(9) 0.46535(5) 0.0247(3) Uani d . 1 . .
S S7 0.79958(5) 0.36970(9) 0.37903(4) 0.0156(2) Uani d . 1 . .
S S8 0.91157(6) 0.40177(12) 0.49661(5) 0.0332(3) Uani d . 1 . .
P P1 0.70165(5) 0.64377(8) 0.41615(4) 0.0122(2) Uani d . 1 . .
P P2 0.90214(5) 0.37198(8) 0.63471(4) 0.0119(2) Uani d . 1 . .
P P3 0.86722(5) 0.16721(8) 0.60311(4) 0.0123(2) Uani d . 1 . .
P P4 0.68282(5) 0.11687(8) 0.49608(4) 0.0110(2) Uani d . 1 . .
P P5 0.65584(5) 0.17597(8) 0.38414(4) 0.0100(2) Uani d . 1 . .
P P6 0.64487(5) 0.47428(8) 0.34787(4) 0.0112(2) Uani d . 1 . .
C C1 0.7730(2) 0.7088(3) 0.42479(17) 0.0187(10) Uani d . 1 . .
C C2 0.8271(2) 0.6582(4) 0.4461(2) 0.0272(12) Uani d . 1 . .
H H2 0.8255 0.5942 0.4567 0.033 Uiso calc R 1 . .
C C3 0.8832(3) 0.7019(5) 0.4518(2) 0.0370(15) Uani d . 1 . .
H H3 0.9200 0.6673 0.4655 0.044 Uiso calc R 1 . .
C C4 0.8853(3) 0.7961(5) 0.4374(2) 0.0437(18) Uani d . 1 . .
H H4 0.9236 0.8258 0.4412 0.052 Uiso calc R 1 . .
C C5 0.8326(3) 0.8468(5) 0.4178(2) 0.0433(17) Uani d . 1 . .
H H5 0.8345 0.9118 0.4090 0.052 Uiso calc R 1 . .
C C6 0.7761(3) 0.8030(4) 0.4107(2) 0.0288(12) Uani d . 1 . .
H H6 0.7396 0.8377 0.3962 0.035 Uiso calc R 1 . .
C C7 0.6402(2) 0.7312(3) 0.39761(17) 0.0153(9) Uani d . 1 . .
C C8 0.6100(2) 0.7549(3) 0.43287(19) 0.0203(10) Uani d . 1 . .
H H8 0.6220 0.7256 0.4651 0.024 Uiso calc R 1 . .
C C9 0.5629(3) 0.8202(4) 0.4214(2) 0.0282(12) Uani d . 1 . .
H H9 0.5431 0.8370 0.4457 0.034 Uiso calc R 1 . .
C C10 0.5449(2) 0.8609(4) 0.3743(2) 0.0281(12) Uani d . 1 . .
H H10 0.5121 0.9051 0.3661 0.034 Uiso calc R 1 . .
C C11 0.5742(3) 0.8380(4) 0.3387(2) 0.0257(11) Uani d . 1 . .
H H11 0.5612 0.8665 0.3064 0.031 Uiso calc R 1 . .
C C12 0.6221(2) 0.7741(3) 0.35032(18) 0.0191(10) Uani d . 1 . .
H H12 0.6426 0.7594 0.3262 0.023 Uiso calc R 1 . .
C C13 0.6964(2) 0.5780(3) 0.35824(16) 0.0130(9) Uani d . 1 . .
H H13A 0.7378 0.5560 0.3592 0.016 Uiso calc R 1 . .
H H13B 0.6820 0.6220 0.3293 0.016 Uiso calc R 1 . .
C C14 0.5696(2) 0.5181(3) 0.34616(17) 0.0141(9) Uani d . 1 . .
C C15 0.5491(2) 0.5052(3) 0.38825(17) 0.0155(9) Uani d . 1 . .
H H15 0.5748 0.4752 0.4174 0.019 Uiso calc R 1 . .
C C16 0.4916(2) 0.5358(3) 0.38777(19) 0.0201(10) Uani d . 1 . .
H H16 0.4786 0.5278 0.4168 0.024 Uiso calc R 1 . .
C C17 0.4532(2) 0.5778(3) 0.3455(2) 0.0224(11) Uani d . 1 . .
H H17 0.4136 0.5978 0.3453 0.027 Uiso calc R 1 . .
C C18 0.4728(2) 0.5907(4) 0.30313(19) 0.0236(11) Uani d . 1 . .
H H18 0.4464 0.6193 0.2738 0.028 Uiso calc R 1 . .
C C19 0.5311(2) 0.5619(3) 0.30380(19) 0.0196(10) Uani d . 1 . .
H H19 0.5446 0.5722 0.2751 0.024 Uiso calc R 1 . .
C C20 0.6363(2) 0.4418(3) 0.28259(18) 0.0152(9) Uani d . 1 . .
C C21 0.6730(2) 0.4792(3) 0.25509(17) 0.0169(9) Uani d . 1 . .
H H21 0.7017 0.5278 0.2694 0.020 Uiso calc R 1 . .
C C22 0.6680(2) 0.4458(4) 0.20679(19) 0.0234(11) Uani d . 1 . .
H H22 0.6928 0.4719 0.1882 0.028 Uiso calc R 1 . .
C C23 0.6265(2) 0.3743(4) 0.18612(19) 0.0256(11) Uani d . 1 . .
H H23 0.6230 0.3515 0.1533 0.031 Uiso calc R 1 . .
C C24 0.5905(3) 0.3362(4) 0.21297(19) 0.0269(12) Uani d . 1 . .
H H24 0.5630 0.2860 0.1989 0.032 Uiso calc R 1 . .
C C25 0.5941(2) 0.3709(3) 0.26080(18) 0.0201(10) Uani d . 1 . .
H H25 0.5678 0.3462 0.2785 0.024 Uiso calc R 1 . .
C C26 0.57227(19) 0.1766(3) 0.36167(16) 0.0112(8) Uani d . 1 . .
C C27 0.5416(2) 0.2602(3) 0.36530(18) 0.0173(9) Uani d . 1 . .
H H27 0.5644 0.3144 0.3807 0.021 Uiso calc R 1 . .
C C28 0.4787(2) 0.2666(4) 0.3470(2) 0.0244(11) Uani d . 1 . .
H H28 0.4587 0.3248 0.3496 0.029 Uiso calc R 1 . .
C C29 0.4448(2) 0.1873(4) 0.32495(19) 0.0215(10) Uani d . 1 . .
H H29 0.4016 0.1913 0.3118 0.026 Uiso calc R 1 . .
C C30 0.4751(2) 0.1017(3) 0.32236(18) 0.0189(10) Uani d . 1 . .
H H30 0.4522 0.0465 0.3087 0.023 Uiso calc R 1 . .
C C31 0.5378(2) 0.0973(3) 0.33959(17) 0.0173(9) Uani d . 1 . .
H H31 0.5580 0.0395 0.3364 0.021 Uiso calc R 1 . .
C C32 0.6776(2) 0.1222(3) 0.33224(16) 0.0114(8) Uani d . 1 . .
C C33 0.6938(2) 0.1824(3) 0.29875(17) 0.0162(9) Uani d . 1 . .
H H33 0.6965 0.2491 0.3049 0.019 Uiso calc R 1 . .
C C34 0.7063(2) 0.1462(4) 0.25613(18) 0.0201(10) Uani d . 1 . .
H H34 0.7169 0.1880 0.2333 0.024 Uiso calc R 1 . .
C C35 0.7029(2) 0.0485(4) 0.24736(18) 0.0209(10) Uani d . 1 . .
H H35 0.7113 0.0236 0.2184 0.025 Uiso calc R 1 . .
C C36 0.6874(2) -0.0127(3) 0.28086(18) 0.0200(10) Uani d . 1 . .
H H36 0.6848 -0.0793 0.2747 0.024 Uiso calc R 1 . .
C C37 0.6757(2) 0.0242(3) 0.32364(18) 0.0183(10) Uani d . 1 . .
H H37 0.6664 -0.0178 0.3471 0.022 Uiso calc R 1 . .
C C38 0.6761(2) 0.0792(3) 0.43110(16) 0.0134(9) Uani d . 1 . .
H H38A 0.7154 0.0511 0.4304 0.016 Uiso calc R 1 . .
H H38B 0.6446 0.0288 0.4212 0.016 Uiso calc R 1 . .
C C39 0.6064(2) 0.1611(3) 0.49084(16) 0.0119(8) Uani d . 1 . .
C C40 0.5981(2) 0.2566(3) 0.50130(18) 0.0187(10) Uani d . 1 . .
H H40 0.6324 0.2970 0.5143 0.022 Uiso calc R 1 . .
C C41 0.5393(2) 0.2920(4) 0.4926(2) 0.0233(11) Uani d . 1 . .
H H41 0.5335 0.3568 0.4998 0.028 Uiso calc R 1 . .
C C42 0.4894(2) 0.2340(4) 0.4736(2) 0.0248(11) Uani d . 1 . .
H H42 0.4494 0.2594 0.4672 0.030 Uiso calc R 1 . .
C C43 0.4970(2) 0.1386(4) 0.46372(18) 0.0193(10) Uani d . 1 . .
H H43 0.4624 0.0985 0.4513 0.023 Uiso calc R 1 . .
C C44 0.5557(2) 0.1020(3) 0.47208(17) 0.0159(9) Uani d . 1 . .
H H44 0.5612 0.0370 0.4650 0.019 Uiso calc R 1 . .
C C45 0.6863(2) 0.0014(3) 0.52730(17) 0.0144(9) Uani d . 1 . .
C C46 0.7188(2) -0.0738(3) 0.51465(18) 0.0198(10) Uani d . 1 . .
H H46 0.7371 -0.0662 0.4885 0.024 Uiso calc R 1 . .
C C47 0.7243(3) -0.1603(4) 0.54060(19) 0.0254(11) Uani d . 1 . .
H H47 0.7460 -0.2117 0.5318 0.030 Uiso calc R 1 . .
C C48 0.6979(2) -0.1708(4) 0.57924(19) 0.0245(11) Uani d . 1 . .
H H48 0.7016 -0.2295 0.5968 0.029 Uiso calc R 1 . .
C C49 0.6666(2) -0.0966(4) 0.59207(19) 0.0246(11) Uani d . 1 . .
H H49 0.6486 -0.1044 0.6185 0.030 Uiso calc R 1 . .
C C50 0.6608(2) -0.0102(4) 0.56679(18) 0.0204(10) Uani d . 1 . .
H H50 0.6395 0.0410 0.5763 0.024 Uiso calc R 1 . .
C C51 0.9045(2) 0.0612(3) 0.58746(16) 0.0156(9) Uani d . 1 . .
C C52 0.8728(3) -0.0241(4) 0.5823(2) 0.0297(12) Uani d . 1 . .
H H52 0.8345 -0.0265 0.5890 0.036 Uiso calc R 1 . .
C C53 0.8965(3) -0.1062(4) 0.5675(2) 0.0377(15) Uani d . 1 . .
H H53 0.8744 -0.1643 0.5638 0.045 Uiso calc R 1 . .
C C54 0.9519(3) -0.1034(4) 0.5582(2) 0.0327(13) Uani d . 1 . .
H H54 0.9682 -0.1597 0.5483 0.039 Uiso calc R 1 . .
C C55 0.9841(3) -0.0190(4) 0.5631(2) 0.0297(12) Uani d . 1 . .
H H55 1.0223 -0.0171 0.5563 0.036 Uiso calc R 1 . .
C C56 0.9603(2) 0.0633(4) 0.5781(2) 0.0246(11) Uani d . 1 . .
H H56 0.9826 0.1212 0.5819 0.030 Uiso calc R 1 . .
C C57 0.8633(2) 0.1414(3) 0.66613(17) 0.0137(9) Uani d . 1 . .
C C58 0.9155(2) 0.1100(3) 0.70346(17) 0.0182(10) Uani d . 1 . .
H H58 0.9518 0.0962 0.6950 0.022 Uiso calc R 1 . .
C C59 0.9142(2) 0.0992(4) 0.75240(18) 0.0200(10) Uani d . 1 . .
H H59 0.9496 0.0777 0.7775 0.024 Uiso calc R 1 . .
C C60 0.8614(2) 0.1197(4) 0.76500(18) 0.0209(10) Uani d . 1 . .
H H60 0.8610 0.1132 0.7989 0.025 Uiso calc R 1 . .
C C61 0.8097(2) 0.1492(3) 0.72898(19) 0.0188(10) Uani d . 1 . .
H H61 0.7737 0.1628 0.7379 0.023 Uiso calc R 1 . .
C C62 0.8100(2) 0.1593(3) 0.67889(18) 0.0170(9) Uani d . 1 . .
H H62 0.7739 0.1783 0.6538 0.020 Uiso calc R 1 . .
C C63 0.92682(19) 0.2589(3) 0.61403(16) 0.0116(8) Uani d . 1 . .
H H63A 0.9638 0.2360 0.6399 0.014 Uiso calc R 1 . .
H H63B 0.9377 0.2695 0.5826 0.014 Uiso calc R 1 . .
C C64 0.9232(2) 0.3680(3) 0.70338(17) 0.0138(9) Uani d . 1 . .
C C65 0.9833(2) 0.3707(4) 0.73330(18) 0.0212(10) Uani d . 1 . .
H H65 1.0153 0.3700 0.7181 0.025 Uiso calc R 1 . .
C C66 0.9974(2) 0.3745(4) 0.78542(19) 0.0251(11) Uani d . 1 . .
H H66 1.0388 0.3787 0.8055 0.030 Uiso calc R 1 . .
C C67 0.9514(3) 0.3723(4) 0.80778(19) 0.0286(12) Uani d . 1 . .
H H67 0.9612 0.3739 0.8434 0.034 Uiso calc R 1 . .
C C68 0.8912(3) 0.3677(4) 0.77874(19) 0.0277(12) Uani d . 1 . .
H H68 0.8595 0.3658 0.7943 0.033 Uiso calc R 1 . .
C C69 0.8771(2) 0.3658(3) 0.72647(18) 0.0191(10) Uani d . 1 . .
H H69 0.8357 0.3630 0.7065 0.023 Uiso calc R 1 . .
C C70 0.9557(2) 0.4595(3) 0.62351(17) 0.0142(9) Uani d . 1 . .
C C71 1.0132(2) 0.4363(3) 0.61976(17) 0.0153(9) Uani d . 1 . .
H H71 1.0264 0.3718 0.6227 0.018 Uiso calc R 1 . .
C C72 1.0514(2) 0.5073(3) 0.61178(17) 0.0173(9) Uani d . 1 . .
H H72 1.0904 0.4913 0.6087 0.021 Uiso calc R 1 . .
C C73 1.0329(2) 0.6012(4) 0.60827(18) 0.0205(10) Uani d . 1 . .
H H73 1.0593 0.6496 0.6030 0.025 Uiso calc R 1 . .
C C74 0.9756(2) 0.6252(4) 0.61239(19) 0.0226(11) Uani d . 1 . .
H H74 0.9633 0.6900 0.6108 0.027 Uiso calc R 1 . .
C C75 0.9368(2) 0.5540(3) 0.61882(19) 0.0193(10) Uani d . 1 . .
H H75 0.8970 0.5699 0.6200 0.023 Uiso calc R 1 . .
O O1 0.71217(18) 0.7272(3) 0.26992(15) 0.0286(9) Uani d . 1 . .
N N1 0.78968(19) 0.6532(3) 0.24912(16) 0.0215(9) Uani d . 1 . .
C C76 0.7377(2) 0.7023(3) 0.2391(2) 0.0230(11) Uani d . 1 . .
H H76 0.7188 0.7196 0.2050 0.028 Uiso calc R 1 . .
C C77 0.8220(2) 0.6244(4) 0.3001(2) 0.0287(12) Uani d . 1 . .
H H77A 0.8074 0.6621 0.3239 0.043 Uiso calc R 1 . .
H H77B 0.8659 0.6350 0.3065 0.043 Uiso calc R 1 . .
H H77C 0.8145 0.5567 0.3044 0.043 Uiso calc R 1 . .
C C78 0.8173(3) 0.6276(4) 0.2097(2) 0.0303(12) Uani d . 1 . .
H H78A 0.7921 0.6525 0.1773 0.045 Uiso calc R 1 . .
H H78B 0.8199 0.5581 0.2078 0.045 Uiso calc R 1 . .
H H78C 0.8583 0.6550 0.2177 0.045 Uiso calc R 1 . .
O O2 0.9365(2) 0.6952(4) 0.83007(18) 0.0508(13) Uani d . 1 . .
N N2 0.8745(2) 0.6405(3) 0.75669(18) 0.0266(10) Uani d . 1 . .
C C79 0.8866(3) 0.6654(4) 0.8036(2) 0.0352(14) Uani d . 1 . .
H H79 0.8546 0.6604 0.8186 0.042 Uiso calc R 1 . .
C C80 0.9225(3) 0.6454(5) 0.7310(3) 0.0405(15) Uani d . 1 . .
H H80A 0.9587 0.6772 0.7530 0.061 Uiso calc R 1 . .
H H80B 0.9072 0.6815 0.6997 0.061 Uiso calc R 1 . .
H H80C 0.9334 0.5808 0.7235 0.061 Uiso calc R 1 . .
C C81 0.8168(3) 0.6078(5) 0.7255(3) 0.0424(16) Uani d . 1 . .
H H81A 0.7874 0.6068 0.7448 0.064 Uiso calc R 1 . .
H H81B 0.8213 0.5434 0.7135 0.064 Uiso calc R 1 . .
H H81C 0.8021 0.6507 0.6966 0.064 Uiso calc R 1 . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S4 W1 S1 . . 107.81(4) ?
S4 W1 S3 . . 108.47(4) ?
S1 W1 S3 . . 109.03(4) ?
S4 W1 S2 . . 108.04(4) ?
S1 W1 S2 . . 111.20(4) ?
S3 W1 S2 . . 112.14(4) ?
S4 W1 Ag2 . . 131.67(3) ?
S1 W1 Ag2 . . 120.49(3) ?
S3 W1 Ag2 . . 55.67(3) ?
S2 W1 Ag2 . . 57.14(3) ?
S4 W1 Ag1 . . 136.25(3) ?
S1 W1 Ag1 . . 56.40(3) ?
S3 W1 Ag1 . . 115.24(3) ?
S2 W1 Ag1 . . 56.88(3) ?
Ag2 W1 Ag1 . . 78.214(10) ?
S8 W2 S6 . . 110.73(6) ?
S8 W2 S7 . . 109.18(5) ?
S6 W2 S7 . . 109.38(5) ?
S8 W2 S5 . . 108.25(5) ?
S6 W2 S5 . . 110.66(4) ?
S7 W2 S5 . . 108.61(4) ?
S8 W2 Ag4 . . 148.67(5) ?
S6 W2 Ag4 . . 100.53(4) ?
S7 W2 Ag4 . . 60.14(3) ?
S5 W2 Ag4 . . 56.25(3) ?
S8 W2 Ag3 . . 112.82(4) ?
S6 W2 Ag3 . . 58.26(3) ?
S7 W2 Ag3 . . 137.85(3) ?
S5 W2 Ag3 . . 54.42(3) ?
Ag4 W2 Ag3 . . 81.533(11) ?
P1 Ag1 S1 . . 125.90(4) ?
P1 Ag1 S2 . . 125.34(4) ?
S1 Ag1 S2 . . 92.36(4) ?
P1 Ag1 S5 . . 112.32(4) ?
S1 Ag1 S5 . . 103.87(4) ?
S2 Ag1 S5 . . 89.89(3) ?
P1 Ag1 W1 . . 156.66(3) ?
S1 Ag1 W1 . . 46.40(3) ?
S2 Ag1 W1 . . 47.43(2) ?
S5 Ag1 W1 . . 90.70(2) ?
P2 Ag2 S3 . . 134.21(4) ?
P2 Ag2 S2 . . 118.94(4) ?
S3 Ag2 S2 . . 93.86(4) ?
P2 Ag2 S5 . . 112.41(4) ?
S3 Ag2 S5 . . 98.39(4) ?
S2 Ag2 S5 . . 88.61(3) ?
P2 Ag2 W1 . . 155.06(3) ?
S3 Ag2 W1 . . 46.95(3) ?
S2 Ag2 W1 . . 47.38(2) ?
S5 Ag2 W1 . . 89.76(2) ?
P4 Ag3 P3 . . 130.09(4) ?
P4 Ag3 S5 . . 105.22(4) ?
P3 Ag3 S5 . . 123.65(4) ?
P4 Ag3 S6 . . 102.12(4) ?
P3 Ag3 S6 . . 90.68(4) ?
S5 Ag3 S6 . . 87.08(4) ?
P4 Ag3 W2 . . 117.46(3) ?
P3 Ag3 W2 . . 104.71(3) ?
S5 Ag3 W2 . . 45.48(2) ?
S6 Ag3 W2 . . 42.93(3) ?
P6 Ag4 P5 . . 122.24(4) ?
P6 Ag4 S5 . . 117.74(4) ?
P5 Ag4 S5 . . 115.87(4) ?
P6 Ag4 S7 . . 91.08(4) ?
P5 Ag4 S7 . . 112.28(4) ?
S5 Ag4 S7 . . 86.36(4) ?
P6 Ag4 W2 . . 124.47(3) ?
P5 Ag4 W2 . . 107.12(3) ?
S5 Ag4 W2 . . 47.06(3) ?
S7 Ag4 W2 . . 44.41(2) ?
W1 S1 Ag1 . . 77.20(4) ?
W1 S2 Ag1 . . 75.69(3) ?
W1 S2 Ag2 . . 75.48(3) ?
Ag1 S2 Ag2 . . 93.50(4) ?
W1 S3 Ag2 . . 77.39(3) ?
W2 S5 Ag4 . . 76.69(3) ?
W2 S5 Ag3 . . 80.10(3) ?
Ag4 S5 Ag3 . . 102.12(4) ?
W2 S5 Ag1 . . 128.34(4) ?
Ag4 S5 Ag1 . . 92.22(4) ?
Ag3 S5 Ag1 . . 150.82(5) ?
W2 S5 Ag2 . . 114.86(4) ?
Ag4 S5 Ag2 . . 167.86(5) ?
Ag3 S5 Ag2 . . 77.31(3) ?
Ag1 S5 Ag2 . . 83.40(3) ?
W2 S6 Ag3 . . 78.81(4) ?
W2 S7 Ag4 . . 75.45(3) ?
C1 P1 C7 . . 106.7(2) ?
C1 P1 C13 . . 101.0(2) ?
C7 P1 C13 . . 104.3(2) ?
C1 P1 Ag1 . . 111.83(16) ?
C7 P1 Ag1 . . 112.73(15) ?
C13 P1 Ag1 . . 119.05(14) ?
C70 P2 C64 . . 102.5(2) ?
C70 P2 C63 . . 104.0(2) ?
C64 P2 C63 . . 106.9(2) ?
C70 P2 Ag2 . . 113.57(15) ?
C64 P2 Ag2 . . 111.52(15) ?
C63 P2 Ag2 . . 116.97(15) ?
C57 P3 C51 . . 103.1(2) ?
C57 P3 C63 . . 103.1(2) ?
C51 P3 C63 . . 103.4(2) ?
C57 P3 Ag3 . . 122.93(15) ?
C51 P3 Ag3 . . 109.79(15) ?
C63 P3 Ag3 . . 112.48(15) ?
C39 P4 C45 . . 104.2(2) ?
C39 P4 C38 . . 102.7(2) ?
C45 P4 C38 . . 101.0(2) ?
C39 P4 Ag3 . . 124.25(15) ?
C45 P4 Ag3 . . 110.63(15) ?
C38 P4 Ag3 . . 111.39(15) ?
C32 P5 C26 . . 103.6(2) ?
C32 P5 C38 . . 100.7(2) ?
C26 P5 C38 . . 105.3(2) ?
C32 P5 Ag4 . . 112.51(15) ?
C26 P5 Ag4 . . 109.23(15) ?
C38 P5 Ag4 . . 123.52(15) ?
C14 P6 C20 . . 103.7(2) ?
C14 P6 C13 . . 107.2(2) ?
C20 P6 C13 . . 103.2(2) ?
C14 P6 Ag4 . . 121.93(15) ?
C20 P6 Ag4 . . 108.08(14) ?
C13 P6 Ag4 . . 110.97(15) ?
C6 C1 C2 . . 119.4(5) ?
C6 C1 P1 . . 123.9(4) ?
C2 C1 P1 . . 116.7(4) ?
C3 C2 C1 . . 119.9(6) ?
C3 C2 H2 . . 120.1 ?
C1 C2 H2 . . 120.1 ?
C2 C3 C4 . . 119.8(6) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C5 C4 C3 . . 120.6(6) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C6 . . 120.1(6) ?
C4 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C1 C6 C5 . . 120.2(6) ?
C1 C6 H6 . . 119.9 ?
C5 C6 H6 . . 119.9 ?
C12 C7 C8 . . 119.3(4) ?
C12 C7 P1 . . 123.2(4) ?
C8 C7 P1 . . 117.6(4) ?
C9 C8 C7 . . 120.7(5) ?
C9 C8 H8 . . 119.6 ?
C7 C8 H8 . . 119.6 ?
C8 C9 C10 . . 119.4(5) ?
C8 C9 H9 . . 120.3 ?
C10 C9 H9 . . 120.3 ?
C9 C10 C11 . . 120.8(5) ?
C9 C10 H10 . . 119.6 ?
C11 C10 H10 . . 119.6 ?
C12 C11 C10 . . 120.2(5) ?
C12 C11 H11 . . 119.9 ?
C10 C11 H11 . . 119.9 ?
C11 C12 C7 . . 119.7(5) ?
C11 C12 H12 . . 120.2 ?
C7 C12 H12 . . 120.2 ?
P1 C13 P6 . . 114.1(2) ?
P1 C13 H13A . . 108.7 ?
P6 C13 H13A . . 108.7 ?
P1 C13 H13B . . 108.7 ?
P6 C13 H13B . . 108.7 ?
H13A C13 H13B . . 107.6 ?
C19 C14 C15 . . 118.8(4) ?
C19 C14 P6 . . 122.1(3) ?
C15 C14 P6 . . 119.1(4) ?
C16 C15 C14 . . 120.5(4) ?
C16 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
C17 C16 C15 . . 120.6(5) ?
C17 C16 H16 . . 119.7 ?
C15 C16 H16 . . 119.7 ?
C16 C17 C18 . . 119.7(5) ?
C16 C17 H17 . . 120.2 ?
C18 C17 H17 . . 120.2 ?
C19 C18 C17 . . 120.0(5) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C14 C19 C18 . . 120.4(4) ?
C14 C19 H19 . . 119.8 ?
C18 C19 H19 . . 119.8 ?
C21 C20 C25 . . 118.8(4) ?
C21 C20 P6 . . 123.1(4) ?
C25 C20 P6 . . 117.8(4) ?
C22 C21 C20 . . 120.7(5) ?
C22 C21 H21 . . 119.7 ?
C20 C21 H21 . . 119.7 ?
C23 C22 C21 . . 119.7(5) ?
C23 C22 H22 . . 120.2 ?
C21 C22 H22 . . 120.2 ?
C24 C23 C22 . . 120.3(5) ?
C24 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
C23 C24 C25 . . 120.5(5) ?
C23 C24 H24 . . 119.8 ?
C25 C24 H24 . . 119.8 ?
C20 C25 C24 . . 120.0(5) ?
C20 C25 H25 . . 120.0 ?
C24 C25 H25 . . 120.0 ?
C27 C26 C31 . . 118.3(4) ?
C27 C26 P5 . . 118.7(3) ?
C31 C26 P5 . . 123.0(3) ?
C28 C27 C26 . . 121.5(5) ?
C28 C27 H27 . . 119.2 ?
C26 C27 H27 . . 119.2 ?
C27 C28 C29 . . 119.8(5) ?
C27 C28 H28 . . 120.1 ?
C29 C28 H28 . . 120.1 ?
C28 C29 C30 . . 119.2(5) ?
C28 C29 H29 . . 120.4 ?
C30 C29 H29 . . 120.4 ?
C31 C30 C29 . . 120.2(4) ?
C31 C30 H30 . . 119.9 ?
C29 C30 H30 . . 119.9 ?
C30 C31 C26 . . 120.9(4) ?
C30 C31 H31 . . 119.5 ?
C26 C31 H31 . . 119.5 ?
C33 C32 C37 . . 119.0(4) ?
C33 C32 P5 . . 118.1(3) ?
C37 C32 P5 . . 122.8(3) ?
C32 C33 C34 . . 120.8(4) ?
C32 C33 H33 . . 119.6 ?
C34 C33 H33 . . 119.6 ?
C33 C34 C35 . . 119.6(4) ?
C33 C34 H34 . . 120.2 ?
C35 C34 H34 . . 120.2 ?
C36 C35 C34 . . 120.2(4) ?
C36 C35 H35 . . 119.9 ?
C34 C35 H35 . . 119.9 ?
C35 C36 C37 . . 119.7(4) ?
C35 C36 H36 . . 120.2 ?
C37 C36 H36 . . 120.2 ?
C32 C37 C36 . . 120.6(4) ?
C32 C37 H37 . . 119.7 ?
C36 C37 H37 . . 119.7 ?
P5 C38 P4 . . 114.5(2) ?
P5 C38 H38A . . 108.6 ?
P4 C38 H38A . . 108.6 ?
P5 C38 H38B . . 108.6 ?
P4 C38 H38B . . 108.6 ?
H38A C38 H38B . . 107.6 ?
C40 C39 C44 . . 119.8(4) ?
C40 C39 P4 . . 119.9(3) ?
C44 C39 P4 . . 120.1(3) ?
C41 C40 C39 . . 119.5(4) ?
C41 C40 H40 . . 120.3 ?
C39 C40 H40 . . 120.3 ?
C42 C41 C40 . . 120.6(5) ?
C42 C41 H41 . . 119.7 ?
C40 C41 H41 . . 119.7 ?
C41 C42 C43 . . 120.5(5) ?
C41 C42 H42 . . 119.8 ?
C43 C42 H42 . . 119.8 ?
C42 C43 C44 . . 119.6(4) ?
C42 C43 H43 . . 120.2 ?
C44 C43 H43 . . 120.2 ?
C39 C44 C43 . . 120.0(4) ?
C39 C44 H44 . . 120.0 ?
C43 C44 H44 . . 120.0 ?
C46 C45 C50 . . 119.2(4) ?
C46 C45 P4 . . 120.1(3) ?
C50 C45 P4 . . 120.5(4) ?
C45 C46 C47 . . 119.9(5) ?
C45 C46 H46 . . 120.0 ?
C47 C46 H46 . . 120.0 ?
C48 C47 C46 . . 119.9(5) ?
C48 C47 H47 . . 120.0 ?
C46 C47 H47 . . 120.0 ?
C49 C48 C47 . . 120.2(5) ?
C49 C48 H48 . . 119.9 ?
C47 C48 H48 . . 119.9 ?
C48 C49 C50 . . 120.7(5) ?
C48 C49 H49 . . 119.7 ?
C50 C49 H49 . . 119.7 ?
C49 C50 C45 . . 120.0(5) ?
C49 C50 H50 . . 120.0 ?
C45 C50 H50 . . 120.0 ?
C56 C51 C52 . . 119.1(5) ?
C56 C51 P3 . . 123.5(4) ?
C52 C51 P3 . . 117.4(4) ?
C51 C52 C53 . . 120.6(6) ?
C51 C52 H52 . . 119.7 ?
C53 C52 H52 . . 119.7 ?
C54 C53 C52 . . 119.9(5) ?
C54 C53 H53 . . 120.0 ?
C52 C53 H53 . . 120.0 ?
C53 C54 C55 . . 120.3(5) ?
C53 C54 H54 . . 119.8 ?
C55 C54 H54 . . 119.8 ?
C56 C55 C54 . . 119.7(6) ?
C56 C55 H55 . . 120.1 ?
C54 C55 H55 . . 120.1 ?
C51 C56 C55 . . 120.4(5) ?
C51 C56 H56 . . 119.8 ?
C55 C56 H56 . . 119.8 ?
C62 C57 C58 . . 119.2(4) ?
C62 C57 P3 . . 120.5(3) ?
C58 C57 P3 . . 120.2(3) ?
C59 C58 C57 . . 120.2(4) ?
C59 C58 H58 . . 119.9 ?
C57 C58 H58 . . 119.9 ?
C58 C59 C60 . . 120.2(5) ?
C58 C59 H59 . . 119.9 ?
C60 C59 H59 . . 119.9 ?
C61 C60 C59 . . 120.5(4) ?
C61 C60 H60 . . 119.7 ?
C59 C60 H60 . . 119.7 ?
C60 C61 C62 . . 120.1(4) ?
C60 C61 H61 . . 120.0 ?
C62 C61 H61 . . 120.0 ?
C57 C62 C61 . . 119.8(4) ?
C57 C62 H62 . . 120.1 ?
C61 C62 H62 . . 120.1 ?
P2 C63 P3 . . 112.0(2) ?
P2 C63 H63A . . 109.2 ?
P3 C63 H63A . . 109.2 ?
P2 C63 H63B . . 109.2 ?
P3 C63 H63B . . 109.2 ?
H63A C63 H63B . . 107.9 ?
C69 C64 C65 . . 118.7(4) ?
C69 C64 P2 . . 118.9(4) ?
C65 C64 P2 . . 122.4(4) ?
C64 C65 C66 . . 120.7(5) ?
C64 C65 H65 . . 119.6 ?
C66 C65 H65 . . 119.6 ?
C67 C66 C65 . . 120.0(5) ?
C67 C66 H66 . . 120.0 ?
C65 C66 H66 . . 120.0 ?
C66 C67 C68 . . 120.3(5) ?
C66 C67 H67 . . 119.9 ?
C68 C67 H67 . . 119.9 ?
C67 C68 C69 . . 119.6(5) ?
C67 C68 H68 . . 120.2 ?
C69 C68 H68 . . 120.2 ?
C64 C69 C68 . . 120.7(5) ?
C64 C69 H69 . . 119.7 ?
C68 C69 H69 . . 119.7 ?
C71 C70 C75 . . 119.5(4) ?
C71 C70 P2 . . 123.7(4) ?
C75 C70 P2 . . 116.8(3) ?
C70 C71 C72 . . 120.0(4) ?
C70 C71 H71 . . 120.0 ?
C72 C71 H71 . . 120.0 ?
C73 C72 C71 . . 120.2(4) ?
C73 C72 H72 . . 119.9 ?
C71 C72 H72 . . 119.9 ?
C72 C73 C74 . . 120.2(4) ?
C72 C73 H73 . . 119.9 ?
C74 C73 H73 . . 119.9 ?
C75 C74 C73 . . 119.6(5) ?
C75 C74 H74 . . 120.2 ?
C73 C74 H74 . . 120.2 ?
C74 C75 C70 . . 120.4(5) ?
C74 C75 H75 . . 119.8 ?
C70 C75 H75 . . 119.8 ?
C76 N1 C77 . . 121.0(5) ?
C76 N1 C78 . . 121.9(4) ?
C77 N1 C78 . . 117.1(4) ?
O1 C76 N1 . . 125.7(5) ?
O1 C76 H76 . . 117.1 ?
N1 C76 H76 . . 117.1 ?
N1 C77 H77A . . 109.5 ?
N1 C77 H77B . . 109.5 ?
H77A C77 H77B . . 109.5 ?
N1 C77 H77C . . 109.5 ?
H77A C77 H77C . . 109.5 ?
H77B C77 H77C . . 109.5 ?
N1 C78 H78A . . 109.5 ?
N1 C78 H78B . . 109.5 ?
H78A C78 H78B . . 109.5 ?
N1 C78 H78C . . 109.5 ?
H78A C78 H78C . . 109.5 ?
H78B C78 H78C . . 109.5 ?
C79 N2 C81 . . 125.7(5) ?
C79 N2 C80 . . 120.2(5) ?
C81 N2 C80 . . 114.1(5) ?
O2 C79 N2 . . 125.1(6) ?
O2 C79 H79 . . 117.4 ?
N2 C79 H79 . . 117.4 ?
N2 C80 H80A . . 109.5 ?
N2 C80 H80B . . 109.5 ?
H80A C80 H80B . . 109.5 ?
N2 C80 H80C . . 109.5 ?
H80A C80 H80C . . 109.5 ?
H80B C80 H80C . . 109.5 ?
N2 C81 H81A . . 109.5 ?
N2 C81 H81B . . 109.5 ?
H81A C81 H81B . . 109.5 ?
N2 C81 H81C . . 109.5 ?
H81A C81 H81C . . 109.5 ?
H81B C81 H81C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 S4 . 2.1523(11) ?
W1 S1 . 2.2062(11) ?
W1 S3 . 2.2240(11) ?
W1 S2 . 2.2579(11) ?
W1 Ag2 . 2.9701(4) ?
W1 Ag1 . 2.9707(5) ?
W2 S8 . 2.1470(13) ?
W2 S6 . 2.1945(13) ?
W2 S7 . 2.1985(11) ?
W2 S5 . 2.2878(11) ?
W2 Ag4 . 3.0410(4) ?
W2 Ag3 . 3.1609(4) ?
Ag1 P1 . 2.3924(12) ?
Ag1 S1 . 2.5374(12) ?
Ag1 S2 . 2.5677(12) ?
Ag1 S5 . 2.7919(12) ?
Ag2 P2 . 2.3914(12) ?
Ag2 S3 . 2.5132(11) ?
Ag2 S2 . 2.5772(11) ?
Ag2 S5 . 2.8412(12) ?
Ag3 P4 . 2.4478(12) ?
Ag3 P3 . 2.4602(12) ?
Ag3 S5 . 2.6096(12) ?
Ag3 S6 . 2.7403(13) ?
Ag4 P6 . 2.4485(12) ?
Ag4 P5 . 2.4601(11) ?
Ag4 S5 . 2.5984(12) ?
Ag4 S7 . 2.7248(12) ?
P1 C1 . 1.826(5) ?
P1 C7 . 1.824(5) ?
P1 C13 . 1.831(4) ?
P2 C70 . 1.829(5) ?
P2 C64 . 1.830(5) ?
P2 C63 . 1.835(4) ?
P3 C57 . 1.820(5) ?
P3 C51 . 1.831(5) ?
P3 C63 . 1.836(4) ?
P4 C39 . 1.823(5) ?
P4 C45 . 1.830(5) ?
P4 C38 . 1.848(4) ?
P5 C32 . 1.826(4) ?
P5 C26 . 1.832(4) ?
P5 C38 . 1.847(4) ?
P6 C14 . 1.820(5) ?
P6 C20 . 1.828(5) ?
P6 C13 . 1.844(4) ?
C1 C6 . 1.387(7) ?
C1 C2 . 1.399(7) ?
C2 C3 . 1.392(8) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.386(10) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.369(10) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.394(8) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C12 . 1.395(6) ?
C7 C8 . 1.400(6) ?
C8 C9 . 1.380(7) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.376(8) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.388(8) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.381(7) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C19 . 1.390(7) ?
C14 C15 . 1.399(6) ?
C15 C16 . 1.381(7) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.376(7) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.394(7) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.390(7) ?
C18 H18 . 0.9500 ?
C19 H19 . 0.9500 ?
C20 C21 . 1.398(6) ?
C20 C25 . 1.396(6) ?
C21 C22 . 1.397(6) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.384(8) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.376(8) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.398(7) ?
C24 H24 . 0.9500 ?
C25 H25 . 0.9500 ?
C26 C27 . 1.387(6) ?
C26 C31 . 1.399(6) ?
C27 C28 . 1.383(7) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.392(7) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.401(7) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.376(7) ?
C30 H30 . 0.9500 ?
C31 H31 . 0.9500 ?
C32 C33 . 1.390(6) ?
C32 C37 . 1.395(6) ?
C33 C34 . 1.396(6) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.391(7) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.390(7) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.396(6) ?
C36 H36 . 0.9500 ?
C37 H37 . 0.9500 ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
C39 C40 . 1.396(6) ?
C39 C44 . 1.398(6) ?
C40 C41 . 1.390(7) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.376(7) ?
C41 H41 . 0.9500 ?
C42 C43 . 1.389(7) ?
C42 H42 . 0.9500 ?
C43 C44 . 1.394(7) ?
C43 H43 . 0.9500 ?
C44 H44 . 0.9500 ?
C45 C46 . 1.396(7) ?
C45 C50 . 1.400(6) ?
C46 C47 . 1.400(7) ?
C46 H46 . 0.9500 ?
C47 C48 . 1.390(8) ?
C47 H47 . 0.9500 ?
C48 C49 . 1.371(8) ?
C48 H48 . 0.9500 ?
C49 C50 . 1.389(7) ?
C49 H49 . 0.9500 ?
C50 H50 . 0.9500 ?
C51 C56 . 1.380(7) ?
C51 C52 . 1.387(7) ?
C52 C53 . 1.390(8) ?
C52 H52 . 0.9500 ?
C53 C54 . 1.369(9) ?
C53 H53 . 0.9500 ?
C54 C55 . 1.381(8) ?
C54 H54 . 0.9500 ?
C55 C56 . 1.394(7) ?
C55 H55 . 0.9500 ?
C56 H56 . 0.9500 ?
C57 C62 . 1.395(6) ?
C57 C58 . 1.403(6) ?
C58 C59 . 1.381(6) ?
C58 H58 . 0.9500 ?
C59 C60 . 1.387(7) ?
C59 H59 . 0.9500 ?
C60 C61 . 1.371(7) ?
C60 H60 . 0.9500 ?
C61 C62 . 1.404(7) ?
C61 H61 . 0.9500 ?
C62 H62 . 0.9500 ?
C63 H63A . 0.9900 ?
C63 H63B . 0.9900 ?
C64 C69 . 1.389(6) ?
C64 C65 . 1.385(7) ?
C65 C66 . 1.392(7) ?
C65 H65 . 0.9500 ?
C66 C67 . 1.375(8) ?
C66 H66 . 0.9500 ?
C67 C68 . 1.380(8) ?
C67 H67 . 0.9500 ?
C68 C69 . 1.395(7) ?
C68 H68 . 0.9500 ?
C69 H69 . 0.9500 ?
C70 C71 . 1.392(6) ?
C70 C75 . 1.390(6) ?
C71 C72 . 1.388(6) ?
C71 H71 . 0.9500 ?
C72 C73 . 1.378(7) ?
C72 H72 . 0.9500 ?
C73 C74 . 1.394(7) ?
C73 H73 . 0.9500 ?
C74 C75 . 1.385(6) ?
C74 H74 . 0.9500 ?
C75 H75 . 0.9500 ?
O1 C76 . 1.224(6) ?
N1 C76 . 1.333(6) ?
N1 C77 . 1.452(6) ?
N1 C78 . 1.465(7) ?
C76 H76 . 0.9500 ?
C77 H77A . 0.9800 ?
C77 H77B . 0.9800 ?
C77 H77C . 0.9800 ?
C78 H78A . 0.9800 ?
C78 H78B . 0.9800 ?
C78 H78C . 0.9800 ?
O2 C79 . 1.237(7) ?
N2 C79 . 1.300(7) ?
N2 C81 . 1.427(7) ?
N2 C80 . 1.481(7) ?
C79 H79 . 0.9500 ?
C80 H80A . 0.9800 ?
C80 H80B . 0.9800 ?
C80 H80C . 0.9800 ?
C81 H81A . 0.9800 ?
C81 H81B . 0.9800 ?
C81 H81C . 0.9800 ?
