#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200014.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_2200014
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2005
_journal_volume  61
_journal_page_first  m2314
_journal_page_last  m2316
_publ_section_title
;
<i>mer</i>-Tris(isothiocyanato)tris(ethyldiphenylphosphine oxide)iron(III)
;
loop_
_publ_author_name
  "Olejnik, Zofia"
  "Lis, Tadeusz"
  "Ondrejkovi\<cov\'a, Iveta"
  "Malo, Jozef"
  "Galkov\'a, Sylvia"
_chemical_formula_moiety  'C45 H45 Fe N3 O3 P3 S3'
_chemical_formula_sum  'C45 H45 Fe N3 O3 P3 S3'
_chemical_formula_iupac  '[Fe (N C S)3 (C14 H15 O P)3]'
_chemical_formula_weight  920.78
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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'
_cell_length_a  14.565(3)
_cell_length_b  16.839(3)
_cell_length_c  20.092(4)
_cell_angle_alpha  90.00
_cell_angle_beta  110.47(3)
_cell_angle_gamma  90.00
_cell_volume  4616.6(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.325
_diffrn_ambient_temperature  100(2)
loop_
_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
_atom_site_type_symbol
  Fe 0.76670(2) 0.70826(2) 0.509931(14) 0.01507(8) Uani d . 1 A . Fe
  O1 0.62319(10) 0.74083(8) 0.46897(7) 0.0191(3) Uani d . 1 . . O
  C11 0.43024(15) 0.77481(12) 0.41435(11) 0.0211(5) Uani d . 1 . . C
  C21 0.33354(16) 0.76363(14) 0.41137(12) 0.0284(5) Uani d . 1 A . C
  H21 0.3176 0.7195 0.4347 0.034 Uiso calc R 1 . . H
  C31 0.26109(18) 0.81688(16) 0.37437(13) 0.0353(6) Uani d . 1 . . C
  H31 0.1954 0.8088 0.3719 0.042 Uiso calc R 1 A . H
  C41 0.28442(19) 0.88178(15) 0.34108(13) 0.0372(6) Uani d . 1 A . C
  H41 0.2347 0.9185 0.3162 0.045 Uiso calc R 1 . . H
  C51 0.37939(18) 0.89353(14) 0.34375(12) 0.0326(6) Uani d . 1 . . C
  H51 0.3949 0.9381 0.3207 0.039 Uiso calc R 1 A . H
  C61 0.45258(17) 0.83989(13) 0.38043(11) 0.0257(5) Uani d . 1 A . C
  H61 0.5180 0.8479 0.3822 0.031 Uiso calc R 1 . . H
  P1 0.5251(11) 0.7082(5) 0.4654(4) 0.0194(5) Uani d PD 0.663(12) A 1 P
  C12 0.5151(8) 0.7008(5) 0.5520(4) 0.0257(12) Uani d PDU 0.663(12) A 1 C
  C22 0.4612(7) 0.6407(5) 0.5700(4) 0.0409(15) Uani d PD 0.663(12) A 1 C
  H22 0.4324 0.5991 0.5375 0.049 Uiso calc PR 0.663(12) A 1 H
  C32 0.4503(6) 0.6427(5) 0.6369(5) 0.054(2) Uani d PD 0.663(12) A 1 C
  H32 0.4144 0.6020 0.6497 0.065 Uiso calc PR 0.663(12) A 1 H
  C42 0.4912(6) 0.7032(6) 0.6837(4) 0.053(2) Uani d PD 0.663(12) A 1 C
  H42 0.4826 0.7045 0.7284 0.063 Uiso calc PR 0.663(12) A 1 H
  C52 0.5447(7) 0.7620(6) 0.6665(4) 0.0445(16) Uani d PD 0.663(12) A 1 C
  H52 0.5741 0.8029 0.6997 0.053 Uiso calc PR 0.663(12) A 1 H
  C62 0.5555(9) 0.7615(6) 0.6004(4) 0.0301(13) Uani d PD 0.663(12) A 1 C
  H62 0.5909 0.8029 0.5882 0.036 Uiso calc PR 0.663(12) A 1 H
  C13 0.5001(13) 0.6139(5) 0.4213(5) 0.0286(13) Uani d PD 0.663(12) A 1 C
  H131 0.5548 0.5770 0.4448 0.034 Uiso calc PR 0.663(12) A 1 H
  H132 0.4397 0.5913 0.4256 0.034 Uiso calc PR 0.663(12) A 1 H
  C23 0.4872(6) 0.6209(6) 0.3424(4) 0.0291(14) Uani d PD 0.663(12) A 1 C
  H231 0.4831 0.5677 0.3218 0.044 Uiso calc PR 0.663(12) A 1 H
  H232 0.5433 0.6492 0.3376 0.044 Uiso calc PR 0.663(12) A 1 H
  H233 0.4268 0.6502 0.3173 0.044 Uiso calc PR 0.663(12) A 1 H
  P11 0.524(2) 0.7027(11) 0.4581(8) 0.0194(5) Uani d PD 0.337(12) A 2 P
  C121 0.5043(17) 0.6846(11) 0.5401(8) 0.0257(12) Uani d PDU 0.337(12) A 2 C
  C221 0.4513(15) 0.6187(10) 0.5501(8) 0.0409(15) Uani d PD 0.337(12) A 2 C
  H221 0.4262 0.5800 0.5138 0.049 Uiso calc PR 0.337(12) A 2 H
  C321 0.4367(16) 0.6117(11) 0.6154(8) 0.054(2) Uani d PD 0.337(12) A 2 C
  H321 0.4034 0.5668 0.6244 0.065 Uiso calc PR 0.337(12) A 2 H
  C421 0.4705(16) 0.6695(12) 0.6660(8) 0.053(2) Uani d PD 0.337(12) A 2 C
  H421 0.4561 0.6656 0.7085 0.063 Uiso calc PR 0.337(12) A 2 H
  C521 0.5244(15) 0.7331(11) 0.6573(8) 0.0445(16) Uani d PD 0.337(12) A 2 C
  H521 0.5477 0.7722 0.6934 0.053 Uiso calc PR 0.337(12) A 2 H
  C621 0.5442(19) 0.7389(11) 0.5945(8) 0.0301(13) Uani d PD 0.337(12) A 2 C
  H621 0.5852 0.7803 0.5888 0.036 Uiso calc PR 0.337(12) A 2 H
  C131 0.505(3) 0.6135(11) 0.4069(11) 0.0286(13) Uani d PD 0.337(12) A 2 C
  H133 0.5572 0.5750 0.4306 0.034 Uiso calc PR 0.337(12) A 2 H
  H134 0.4412 0.5896 0.4039 0.034 Uiso calc PR 0.337(12) A 2 H
  C231 0.5040(14) 0.6306(13) 0.3318(9) 0.0291(14) Uani d PD 0.337(12) A 2 C
  H234 0.4967 0.5806 0.3054 0.044 Uiso calc PR 0.337(12) A 2 H
  H235 0.5658 0.6561 0.3348 0.044 Uiso calc PR 0.337(12) A 2 H
  H236 0.4492 0.6659 0.3072 0.044 Uiso calc PR 0.337(12) A 2 H
  O2 0.79154(10) 0.79407(8) 0.45088(7) 0.0213(3) Uani d . 1 . . O
  P2 0.78449(4) 0.86233(3) 0.40113(3) 0.01714(12) Uani d . 1 A . P
  C14 0.90596(15) 0.89802(12) 0.41496(10) 0.0181(4) Uani d . 1 . . C
  C24 0.92940(17) 0.94093(14) 0.36443(12) 0.0279(5) Uani d . 1 A . C
  H24 0.8798 0.9537 0.3204 0.033 Uiso calc R 1 . . H
  C34 1.02463(19) 0.96521(15) 0.37780(14) 0.0377(6) Uani d . 1 . . C
  H34 1.0406 0.9950 0.3432 0.045 Uiso calc R 1 A . H
  C44 1.09747(18) 0.94589(15) 0.44229(14) 0.0382(6) Uani d . 1 A . C
  H44 1.1632 0.9623 0.4515 0.046 Uiso calc R 1 . . H
  C54 1.07433(18) 0.90324(15) 0.49251(14) 0.0363(6) Uani d . 1 . . C
  H54 1.1241 0.8904 0.5364 0.044 Uiso calc R 1 A . H
  C64 0.97892(16) 0.87883(13) 0.47959(11) 0.0255(5) Uani d . 1 A . C
  H64 0.9631 0.8492 0.5144 0.031 Uiso calc R 1 . . H
  C15 0.71261(15) 0.94205(12) 0.41720(11) 0.0213(5) Uani d . 1 . . C
  C65 0.67946(15) 0.93752(13) 0.47377(11) 0.0221(5) Uani d . 1 A . C
  H65 0.6934 0.8916 0.5031 0.027 Uiso calc R 1 . . H
  C55 0.62630(16) 0.99891(14) 0.48828(12) 0.0274(5) Uani d . 1 . . C
  H55 0.6035 0.9947 0.5270 0.033 Uiso calc R 1 A . H
  C45 0.60640(19) 1.06590(16) 0.44678(15) 0.0426(7) Uani d . 1 A . C
  H45 0.5698 1.1081 0.4568 0.051 Uiso calc R 1 . . H
  C35 0.6396(2) 1.07191(18) 0.39048(17) 0.0565(9) Uani d . 1 . . C
  H35 0.6260 1.1184 0.3619 0.068 Uiso calc R 1 A . H
  C25 0.6926(2) 1.01043(16) 0.37542(14) 0.0427(7) Uani d . 1 A . C
  H25 0.7154 1.0149 0.3366 0.051 Uiso calc R 1 . . H
  C16 0.72795(16) 0.83447(14) 0.30985(11) 0.0261(5) Uani d . 1 . . C
  H161 0.6616 0.8137 0.3025 0.031 Uiso calc R 1 A . H
  H162 0.7203 0.8825 0.2800 0.031 Uiso calc R 1 . . H
  C26 0.78449(18) 0.77220(15) 0.28468(12) 0.0336(6) Uani d . 1 A . C
  H261 0.7515 0.7628 0.2337 0.050 Uiso calc R 1 . . H
  H262 0.7870 0.7226 0.3107 0.050 Uiso calc R 1 . . H
  H263 0.8513 0.7912 0.2934 0.050 Uiso calc R 1 . . H
  O3 0.90906(10) 0.68274(9) 0.54814(7) 0.0221(3) Uani d . 1 . . O
  P3 1.01181(4) 0.65059(3) 0.57362(3) 0.01637(12) Uani d . 1 A . P
  C17 1.09270(14) 0.72174(12) 0.63289(10) 0.0168(4) Uani d . 1 . . C
  C27 1.19336(16) 0.71269(14) 0.65701(13) 0.0322(6) Uani d . 1 A . C
  H27 1.2217 0.6686 0.6419 0.039 Uiso calc R 1 . . H
  C37 1.25309(18) 0.76825(16) 0.70345(14) 0.0391(6) Uani d . 1 . . C
  H37 1.3223 0.7619 0.7201 0.047 Uiso calc R 1 A . H
  C47 1.21225(17) 0.83235(13) 0.72535(11) 0.0275(5) Uani d . 1 A . C
  H47 1.2534 0.8703 0.7568 0.033 Uiso calc R 1 . . H
  C57 1.11271(17) 0.84153(13) 0.70195(11) 0.0254(5) Uani d . 1 . . C
  H57 1.0849 0.8858 0.7173 0.030 Uiso calc R 1 A . H
  C67 1.05202(16) 0.78626(13) 0.65579(11) 0.0226(5) Uani d . 1 A . C
  H67 0.9829 0.7926 0.6399 0.027 Uiso calc R 1 . . H
  C18 1.05449(15) 0.63518(12) 0.50108(10) 0.0176(4) Uani d . 1 . . C
  C28 1.14026(15) 0.59275(13) 0.50957(11) 0.0215(5) Uani d . 1 A . C
  H28 1.1753 0.5684 0.5538 0.026 Uiso calc R 1 . . H
  C38 1.17423(16) 0.58621(13) 0.45353(11) 0.0249(5) Uani d . 1 . . C
  H38 1.2331 0.5579 0.4597 0.030 Uiso calc R 1 A . H
  C48 1.12301(17) 0.62059(14) 0.38869(12) 0.0282(5) Uani d . 1 A . C
  H48 1.1472 0.6163 0.3506 0.034 Uiso calc R 1 . . H
  C58 1.03646(17) 0.66139(14) 0.37889(12) 0.0286(5) Uani d . 1 . . C
  H58 1.0009 0.6842 0.3340 0.034 Uiso calc R 1 A . H
  C68 1.00204(16) 0.66882(13) 0.43499(11) 0.0238(5) Uani d . 1 A . C
  H68 0.9429 0.6968 0.4285 0.029 Uiso calc R 1 . . H
  C19 1.02356(16) 0.55902(12) 0.62133(11) 0.0225(5) Uani d . 1 . . C
  H191 0.9802 0.5188 0.5898 0.027 Uiso calc R 1 A . H
  H192 1.0919 0.5398 0.6348 0.027 Uiso calc R 1 . . H
  C29 0.99731(17) 0.56727(14) 0.68838(11) 0.0275(5) Uani d . 1 A . C
  H291 1.0014 0.5152 0.7110 0.041 Uiso calc R 1 . . H
  H292 0.9305 0.5880 0.6756 0.041 Uiso calc R 1 . . H
  H293 1.0432 0.6039 0.7215 0.041 Uiso calc R 1 . . H
  N1 0.78821(13) 0.78585(11) 0.59095(9) 0.0217(4) Uani d . 1 . . N
  C1 0.80223(15) 0.83519(13) 0.63400(11) 0.0209(5) Uani d . 1 A . C
  S1 0.82066(6) 0.90301(4) 0.69420(3) 0.04077(18) Uani d . 1 . . S
  N2 0.73382(13) 0.62145(11) 0.56876(9) 0.0240(4) Uani d . 1 . . N
  C2 0.72286(15) 0.57763(13) 0.61030(11) 0.0199(4) Uani d . 1 A . C
  S2 0.70719(4) 0.51525(3) 0.66730(3) 0.02668(13) Uani d . 1 . . S
  N3 0.74711(12) 0.62883(10) 0.42916(9) 0.0216(4) Uani d . 1 . . N
  C3 0.73286(15) 0.58244(12) 0.38330(11) 0.0187(4) Uani d . 1 A . C
  S3 0.71139(4) 0.51856(4) 0.31906(3) 0.02799(14) Uani d . 1 . . S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Fe 0.01353(15) 0.01584(15) 0.01536(14) -0.00014(11) 0.00443(11) 0.00049(11)
  O1 0.0162(8) 0.0180(8) 0.0218(7) 0.0002(6) 0.0053(6) 0.0027(6)
  C11 0.0168(11) 0.0219(12) 0.0207(10) 0.0019(8) 0.0016(9) 0.0000(9)
  C21 0.0208(12) 0.0307(13) 0.0318(12) 0.0026(10) 0.0066(10) 0.0039(10)
  C31 0.0190(13) 0.0407(15) 0.0409(14) 0.0086(10) 0.0038(11) -0.0024(12)
  C41 0.0313(15) 0.0343(15) 0.0332(13) 0.0149(11) -0.0046(11) -0.0002(11)
  C51 0.0346(15) 0.0266(13) 0.0288(12) 0.0026(10) 0.0013(11) 0.0043(10)
  C61 0.0234(12) 0.0257(12) 0.0235(11) 0.0012(9) 0.0024(9) 0.0026(9)
  P1 0.0135(4) 0.0177(12) 0.0249(15) 0.0005(9) 0.0043(14) 0.0038(9)
  C12 0.012(3) 0.032(4) 0.031(3) 0.004(2) 0.005(3) 0.014(2)
  C22 0.027(2) 0.041(4) 0.054(4) 0.004(3) 0.014(3) 0.020(3)
  C32 0.035(4) 0.066(7) 0.070(6) 0.018(5) 0.030(5) 0.048(4)
  C42 0.026(4) 0.100(7) 0.037(3) 0.025(4) 0.016(3) 0.033(3)
  C52 0.027(4) 0.080(6) 0.026(2) 0.022(3) 0.009(3) 0.010(3)
  C62 0.022(3) 0.043(5) 0.0273(18) 0.012(3) 0.010(2) 0.010(2)
  C13 0.017(2) 0.0210(13) 0.042(4) -0.0011(10) 0.003(3) -0.002(2)
  C23 0.011(3) 0.029(3) 0.046(3) -0.0046(19) 0.0069(16) -0.013(2)
  P11 0.0135(4) 0.0177(12) 0.0249(15) 0.0005(9) 0.0043(14) 0.0038(9)
  C121 0.012(3) 0.032(4) 0.031(3) 0.004(2) 0.005(3) 0.014(2)
  C221 0.027(2) 0.041(4) 0.054(4) 0.004(3) 0.014(3) 0.020(3)
  C321 0.035(4) 0.066(7) 0.070(6) 0.018(5) 0.030(5) 0.048(4)
  C421 0.026(4) 0.100(7) 0.037(3) 0.025(4) 0.016(3) 0.033(3)
  C521 0.027(4) 0.080(6) 0.026(2) 0.022(3) 0.009(3) 0.010(3)
  C621 0.022(3) 0.043(5) 0.0273(18) 0.012(3) 0.010(2) 0.010(2)
  C131 0.017(2) 0.0210(13) 0.042(4) -0.0011(10) 0.003(3) -0.002(2)
  C231 0.011(3) 0.029(3) 0.046(3) -0.0046(19) 0.0069(16) -0.013(2)
  O2 0.0243(8) 0.0190(8) 0.0257(8) 0.0006(6) 0.0149(6) 0.0028(6)
  P2 0.0172(3) 0.0169(3) 0.0180(3) -0.0008(2) 0.0070(2) 0.0001(2)
  C14 0.0206(11) 0.0148(10) 0.0212(10) -0.0021(8) 0.0102(9) -0.0033(8)
  C24 0.0309(13) 0.0307(13) 0.0248(11) -0.0080(10) 0.0134(10) -0.0021(10)
  C34 0.0449(16) 0.0389(15) 0.0423(15) -0.0187(12) 0.0317(13) -0.0117(12)
  C44 0.0234(14) 0.0393(15) 0.0568(17) -0.0136(11) 0.0202(12) -0.0239(13)
  C54 0.0228(13) 0.0383(15) 0.0409(14) -0.0035(11) 0.0026(11) -0.0093(12)
  C64 0.0236(12) 0.0261(12) 0.0252(11) -0.0015(9) 0.0065(9) -0.0020(9)
  C15 0.0185(11) 0.0200(11) 0.0240(11) 0.0000(8) 0.0058(9) -0.0002(9)
  C65 0.0200(11) 0.0213(12) 0.0227(11) -0.0010(9) 0.0046(9) -0.0013(9)
  C55 0.0201(12) 0.0316(14) 0.0306(12) -0.0005(9) 0.0092(10) -0.0069(10)
  C45 0.0410(16) 0.0349(15) 0.0567(17) 0.0129(12) 0.0232(14) -0.0007(13)
  C35 0.074(2) 0.0386(17) 0.067(2) 0.0320(15) 0.0384(18) 0.0247(15)
  C25 0.0595(19) 0.0360(16) 0.0445(15) 0.0180(13) 0.0329(14) 0.0155(12)
  C16 0.0231(12) 0.0308(13) 0.0213(11) -0.0011(9) 0.0036(9) -0.0047(9)
  C26 0.0390(15) 0.0368(15) 0.0244(12) 0.0001(11) 0.0105(11) -0.0092(10)
  O3 0.0145(8) 0.0285(8) 0.0211(7) 0.0023(6) 0.0034(6) -0.0039(6)
  P3 0.0139(3) 0.0188(3) 0.0156(2) -0.0007(2) 0.0042(2) -0.0023(2)
  C17 0.0153(10) 0.0186(11) 0.0147(9) -0.0011(8) 0.0029(8) 0.0000(8)
  C27 0.0195(12) 0.0296(13) 0.0431(14) 0.0010(10) 0.0053(10) -0.0179(11)
  C37 0.0176(13) 0.0465(16) 0.0480(15) -0.0033(11) 0.0050(11) -0.0222(13)
  C47 0.0288(13) 0.0252(13) 0.0248(11) -0.0064(10) 0.0047(10) -0.0059(10)
  C57 0.0290(13) 0.0218(12) 0.0234(11) 0.0039(9) 0.0068(10) -0.0060(9)
  C67 0.0187(11) 0.0269(12) 0.0201(10) 0.0048(9) 0.0041(9) -0.0023(9)
  C18 0.0175(11) 0.0192(11) 0.0156(9) -0.0045(8) 0.0053(8) -0.0038(8)
  C28 0.0200(11) 0.0239(12) 0.0191(10) -0.0002(8) 0.0050(9) -0.0050(9)
  C38 0.0190(12) 0.0283(13) 0.0286(12) -0.0037(9) 0.0098(9) -0.0099(10)
  C48 0.0350(14) 0.0312(13) 0.0250(11) -0.0055(10) 0.0187(10) -0.0059(10)
  C58 0.0358(14) 0.0312(13) 0.0203(11) -0.0006(10) 0.0117(10) 0.0008(10)
  C68 0.0264(12) 0.0229(12) 0.0216(11) 0.0008(9) 0.0078(9) -0.0008(9)
  C19 0.0216(12) 0.0221(12) 0.0235(11) -0.0032(9) 0.0075(9) -0.0002(9)
  C29 0.0259(13) 0.0346(14) 0.0211(11) -0.0018(10) 0.0071(9) 0.0046(10)
  N1 0.0187(10) 0.0270(10) 0.0192(9) 0.0007(7) 0.0063(7) -0.0020(8)
  C1 0.0190(11) 0.0255(12) 0.0201(10) -0.0004(9) 0.0093(9) 0.0055(9)
  S1 0.0758(5) 0.0240(3) 0.0324(3) -0.0124(3) 0.0313(3) -0.0100(3)
  N2 0.0229(10) 0.0244(10) 0.0259(10) 0.0037(8) 0.0100(8) 0.0057(8)
  C2 0.0161(11) 0.0212(11) 0.0210(10) -0.0001(8) 0.0045(9) -0.0039(9)
  S2 0.0359(3) 0.0231(3) 0.0231(3) -0.0049(2) 0.0129(2) 0.0034(2)
  N3 0.0196(10) 0.0210(10) 0.0221(9) 0.0004(7) 0.0047(8) 0.0000(8)
  C3 0.0158(11) 0.0190(11) 0.0205(10) 0.0003(8) 0.0054(8) 0.0064(9)
  S3 0.0313(3) 0.0293(3) 0.0213(3) -0.0010(2) 0.0067(2) -0.0080(2)
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
  Fe O2 . 1.982(2) yes
  Fe O3 . 1.990(2) yes
  Fe N1 . 2.024(2) yes
  Fe O1 . 2.036(2) yes
  Fe N2 . 2.039(2) yes
  Fe N3 . 2.045(2) yes
  O1 P1 . 1.509(12) yes
  O1 P11 . 1.53(2) yes
  C11 C61 . 1.388(3) ?
  C11 C21 . 1.401(3) ?
  C11 P1 . 1.796(14) ?
  C11 P11 . 1.81(3) ?
  C21 C31 . 1.386(3) ?
  C21 H21 . 0.9500 ?
  C31 C41 . 1.384(4) ?
  C31 H31 . 0.9500 ?
  C41 C51 . 1.380(4) ?
  C41 H41 . 0.9500 ?
  C51 C61 . 1.395(3) ?
  C51 H51 . 0.9500 ?
  C61 H61 . 0.9500 ?
  P1 C13 . 1.792(4) ?
  P1 C12 . 1.800(4) ?
  C12 C62 . 1.391(5) ?
  C12 C22 . 1.405(5) ?
  C22 C32 . 1.407(6) ?
  C22 H22 . 0.9500 ?
  C32 C42 . 1.373(7) ?
  C32 H32 . 0.9500 ?
  C42 C52 . 1.377(7) ?
  C42 H42 . 0.9500 ?
  C52 C62 . 1.391(5) ?
  C52 H52 . 0.9500 ?
  C62 H62 . 0.9500 ?
  C13 C23 . 1.534(5) ?
  C13 H131 . 0.9900 ?
  C13 H132 . 0.9900 ?
  C23 H231 . 0.9800 ?
  C23 H232 . 0.9800 ?
  C23 H233 . 0.9800 ?
  P11 C131 . 1.787(7) ?
  P11 C121 . 1.795(7) ?
  C121 C621 . 1.387(8) ?
  C121 C221 . 1.405(8) ?
  C221 C321 . 1.405(9) ?
  C221 H221 . 0.9500 ?
  C321 C421 . 1.370(10) ?
  C321 H321 . 0.9500 ?
  C421 C521 . 1.374(10) ?
  C421 H421 . 0.9500 ?
  C521 C621 . 1.393(7) ?
  C521 H521 . 0.9500 ?
  C621 H621 . 0.9500 ?
  C131 C231 . 1.533(8) ?
  C131 H133 . 0.9900 ?
  C131 H134 . 0.9900 ?
  C231 H234 . 0.9800 ?
  C231 H235 . 0.9800 ?
  C231 H236 . 0.9800 ?
  O2 P2 . 1.503(2) yes
  P2 C16 . 1.790(2) ?
  P2 C14 . 1.796(2) ?
  P2 C15 . 1.800(2) ?
  C14 C24 . 1.383(3) ?
  C14 C64 . 1.398(3) ?
  C24 C34 . 1.379(3) ?
  C24 H24 . 0.9500 ?
  C34 C44 . 1.396(4) ?
  C34 H34 . 0.9500 ?
  C44 C54 . 1.373(4) ?
  C44 H44 . 0.9500 ?
  C54 C64 . 1.384(3) ?
  C54 H54 . 0.9500 ?
  C64 H64 . 0.9500 ?
  C15 C65 . 1.384(3) ?
  C15 C25 . 1.394(3) ?
  C65 C55 . 1.382(3) ?
  C65 H65 . 0.9500 ?
  C55 C45 . 1.372(3) ?
  C55 H55 . 0.9500 ?
  C45 C35 . 1.380(4) ?
  C45 H45 . 0.9500 ?
  C35 C25 . 1.387(4) ?
  C35 H35 . 0.9500 ?
  C25 H25 . 0.9500 ?
  C16 C26 . 1.525(3) ?
  C16 H161 . 0.9900 ?
  C16 H162 . 0.9900 ?
  C26 H261 . 0.9800 ?
  C26 H262 . 0.9800 ?
  C26 H263 . 0.9800 ?
  O3 P3 . 1.503(2) yes
  P3 C19 . 1.792(2) ?
  P3 C18 . 1.792(2) ?
  P3 C17 . 1.806(2) ?
  C17 C27 . 1.382(3) ?
  C17 C67 . 1.391(3) ?
  C27 C37 . 1.391(3) ?
  C27 H27 . 0.9500 ?
  C37 C47 . 1.377(3) ?
  C37 H37 . 0.9500 ?
  C47 C57 . 1.368(3) ?
  C47 H47 . 0.9500 ?
  C57 C67 . 1.391(3) ?
  C57 H57 . 0.9500 ?
  C67 H67 . 0.9500 ?
  C18 C28 . 1.397(3) ?
  C18 C68 . 1.399(3) ?
  C28 C38 . 1.384(3) ?
  C28 H28 . 0.9500 ?
  C38 C48 . 1.382(3) ?
  C38 H38 . 0.9500 ?
  C48 C58 . 1.388(3) ?
  C48 H48 . 0.9500 ?
  C58 C68 . 1.390(3) ?
  C58 H58 . 0.9500 ?
  C68 H68 . 0.9500 ?
  C19 C29 . 1.530(3) ?
  C19 H191 . 0.9900 ?
  C19 H192 . 0.9900 ?
  C29 H291 . 0.9800 ?
  C29 H292 . 0.9800 ?
  C29 H293 . 0.9800 ?
  N1 C1 . 1.165(3) yes
  C1 S1 . 1.616(2) yes
  N2 C2 . 1.166(3) yes
  C2 S2 . 1.628(2) yes
  N3 C3 . 1.170(3) yes
  C3 S3 . 1.624(2) yes