#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014667.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_2014667
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m71
_journal_page_last  m73
_publ_section_title
;
A paramagnetic precursor for polymeric supramolecular assemblies based on
multiply bonded dimetal units:
(\m-acetato)acetonitriletris(\m-N,N'-diphenylformamidinato)diruthenium
tetrafluoroborate dichloromethane hemisolvate
;
loop_
_publ_author_name
  'Angaridis, Panagiotis'
  'Cotton, F. Albert'
  'Murillo, Carlos A.'
  'Wang, Xiaoping'
_chemical_name_common  'Ru2(DPhF)3(OOCMe)(MeCN)(BF4),0.5CH2CL2'
_chemical_formula_moiety  'C43 H39 N7 O2 Ru2 +, B1 F4 -, 0.5C1 H2 Cl2'
_chemical_formula_sum  'C43.50 H40 B Cl F4 N7 O2 Ru2'
_chemical_formula_iupac
  '[Ru2 (C13 H11 N2)3 (C2 H3 O2) (C2 H3 N)] B F4, 0.5C H2 Cl2'
_chemical_formula_weight  1017.23
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z'
  '-x+1/2, y+1/2, -z+1/2'
  'x, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z'
  'x-1/2, -y-1/2, z-1/2'
  '-x, y-1/2, z-1/2'
_cell_length_a  18.0977(12)
_cell_length_b  37.603(3)
_cell_length_c  12.9239(9)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  8795.2(10)
_cell_formula_units_Z  8
_cell_measurement_temperature  213(2)
_exptl_crystal_density_diffrn  1.536
_diffrn_ambient_temperature  213(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
  Ru1 0.623280(18) 0.355318(9) 0.48021(2) 0.03100(10) Uani d . 1 A . Ru
  Ru2 0.620260(18) 0.346295(9) 0.29539(2) 0.02949(10) Uani d . 1 A . Ru
  B1 0.7012(6) 0.2500 0.7500 0.074(3) Uani d S 1 . . B
  B2 0.7500 0.5000 0.2714(11) 0.080(3) Uani d S 1 . . B
  F1 0.6568(3) 0.23527(16) 0.6759(4) 0.1171(17) Uani d . 1 . . F
  F2 0.7441(2) 0.27493(13) 0.7025(4) 0.1033(16) Uani d . 1 . . F
  F3 0.7293(4) 0.47127(12) 0.3278(4) 0.131(2) Uani d . 1 . . F
  F4 0.6930(3) 0.50900(12) 0.2047(4) 0.1155(16) Uani d . 1 . . F
  O1 0.67920(17) 0.30039(8) 0.3120(2) 0.0370(7) Uani d . 1 . . O
  O2 0.68009(19) 0.30819(10) 0.4885(3) 0.0515(9) Uani d . 1 . . O
  N10 0.6302(2) 0.36205(12) 0.6464(3) 0.0445(10) Uani d D 1 . . N
  N1 0.7214(2) 0.38191(9) 0.4592(3) 0.0334(8) Uani d . 1 . . N
  N2 0.71513(19) 0.37321(9) 0.2822(3) 0.0308(7) Uani d . 1 . . N
  N3 0.5656(2) 0.40138(10) 0.4588(3) 0.0352(8) Uani d . 1 . . N
  N4 0.56483(19) 0.39196(9) 0.2815(3) 0.0315(7) Uani d . 1 . . N
  N5 0.5262(2) 0.32696(10) 0.4875(3) 0.0368(8) Uani d . 1 . . N
  N6 0.5270(2) 0.31735(9) 0.3103(3) 0.0353(8) Uani d . 1 . . N
  C9 0.7391(3) 0.25531(15) 0.4105(4) 0.0563(14) Uani d . 1 . . C
  H9A 0.7458 0.2457 0.3415 0.084 Uiso calc R 1 . . H
  H9B 0.7120 0.2384 0.4526 0.084 Uiso calc R 1 . . H
  H9C 0.7870 0.2598 0.4416 0.084 Uiso calc R 1 . . H
  C10 0.7487(2) 0.38622(11) 0.3652(3) 0.0337(9) Uani d . 1 A . C
  H10A 0.7931 0.3989 0.3569 0.040 Uiso calc R 1 . . H
  C11 0.7666(3) 0.39604(13) 0.5410(3) 0.0399(11) Uani d . 1 A . C
  C12 0.7992(3) 0.37358(15) 0.6124(4) 0.0499(13) Uani d . 1 . . C
  H12A 0.7910 0.3489 0.6083 0.060 Uiso calc R 1 A . H
  C13 0.8441(3) 0.38729(18) 0.6901(4) 0.0616(16) Uani d . 1 A . C
  H13A 0.8671 0.3718 0.7374 0.074 Uiso calc R 1 . . H
  C14 0.8547(4) 0.4228(2) 0.6979(5) 0.0719(18) Uani d . 1 . . C
  H14A 0.8845 0.4321 0.7511 0.086 Uiso calc R 1 A . H
  C15 0.8224(6) 0.4450(2) 0.6292(6) 0.110(3) Uani d . 1 A . C
  H15A 0.8304 0.4696 0.6351 0.132 Uiso calc R 1 . . H
  C16 0.7776(4) 0.43226(17) 0.5498(5) 0.082(2) Uani d . 1 . . C
  H16A 0.7553 0.4481 0.5030 0.099 Uiso calc R 1 A . H
  C21 0.7487(2) 0.37776(12) 0.1835(3) 0.0357(9) Uani d . 1 A . C
  C22 0.7469(3) 0.34955(15) 0.1145(4) 0.0519(13) Uani d . 1 . . C
  H22A 0.7235 0.3281 0.1331 0.062 Uiso calc R 1 A . H
  C23 0.7795(4) 0.3530(2) 0.0180(5) 0.077(2) Uani d . 1 A . C
  H23A 0.7783 0.3339 -0.0289 0.092 Uiso calc R 1 . . H
  C24 0.8133(4) 0.3837(2) -0.0091(5) 0.086(2) Uani d . 1 . . C
  H24A 0.8359 0.3857 -0.0743 0.103 Uiso calc R 1 A . H
  C25 0.8145(4) 0.4122(2) 0.0585(5) 0.085(2) Uani d . 1 A . C
  H25A 0.8375 0.4336 0.0390 0.102 Uiso calc R 1 . . H
  C26 0.7818(3) 0.40912(16) 0.1551(4) 0.0570(14) Uani d . 1 . . C
  H26A 0.7822 0.4285 0.2011 0.068 Uiso calc R 1 A . H
  C30 0.5489(2) 0.41149(12) 0.3640(3) 0.0370(10) Uani d . 1 A . C
  H30A 0.5248 0.4334 0.3546 0.044 Uiso calc R 1 . . H
  C31A 0.5397(3) 0.42474(13) 0.5390(3) 0.0418(11) Uani d P 0.502(5) A 1 C
  C32A 0.4658(6) 0.4298(3) 0.5515(8) 0.057(2) Uani d P 0.502(5) A 1 C
  H32A 0.4326 0.4180 0.5073 0.068 Uiso calc PR 0.502(5) A 1 H
  C33A 0.4385(8) 0.4520(4) 0.6287(9) 0.071(3) Uani d P 0.502(5) A 1 C
  H33A 0.3873 0.4547 0.6378 0.085 Uiso calc PR 0.502(5) A 1 H
  C34A 0.4870(5) 0.46996(18) 0.6913(5) 0.079(2) Uani d P 0.502(5) A 1 C
  H34A 0.4692 0.4875 0.7366 0.095 Uiso calc PR 0.502(5) A 1 H
  C35A 0.5633(9) 0.4624(3) 0.6887(10) 0.072(2) Uani d P 0.502(5) A 1 C
  H35A 0.5955 0.4720 0.7385 0.086 Uiso calc PR 0.502(5) A 1 H
  C36A 0.5899(7) 0.4402(3) 0.6100(9) 0.060(3) Uani d P 0.502(5) A 1 C
  H36A 0.6408 0.4355 0.6044 0.072 Uiso calc PR 0.502(5) A 1 H
  C31B 0.5397(3) 0.42474(13) 0.5390(3) 0.0418(11) Uani d P 0.498(5) A 2 C
  C32B 0.4896(6) 0.4130(4) 0.6138(8) 0.057(2) Uani d P 0.498(5) A 2 C
  H32B 0.4726 0.3894 0.6143 0.068 Uiso calc PR 0.498(5) A 2 H
  C33B 0.4655(8) 0.4375(4) 0.6879(10) 0.071(3) Uani d P 0.498(5) A 2 C
  H33B 0.4315 0.4297 0.7381 0.085 Uiso calc PR 0.498(5) A 2 H
  C34B 0.4870(5) 0.46996(18) 0.6913(5) 0.079(2) Uani d P 0.498(5) A 2 C
  H34B 0.4707 0.4850 0.7448 0.095 Uiso calc PR 0.498(5) A 2 H
  C35B 0.5356(8) 0.4832(3) 0.6142(9) 0.072(2) Uani d P 0.498(5) A 2 C
  H35B 0.5498 0.5072 0.6138 0.086 Uiso calc PR 0.498(5) A 2 H
  C36B 0.5620(8) 0.4597(3) 0.5386(10) 0.072(2) Uani d P 0.498(5) A 2 C
  H36B 0.5950 0.4678 0.4877 0.086 Uiso calc PR 0.498(5) A 2 H
  C41 0.5522(3) 0.40796(13) 0.1830(3) 0.0393(10) Uani d . 1 A . C
  C42 0.5161(3) 0.38878(15) 0.1065(4) 0.0503(12) Uani d . 1 . . C
  H42A 0.5004 0.3653 0.1192 0.060 Uiso calc R 1 A . H
  C43 0.5033(4) 0.4045(2) 0.0113(4) 0.0695(18) Uani d . 1 A . C
  H43A 0.4796 0.3915 -0.0413 0.083 Uiso calc R 1 . . H
  C44 0.5254(5) 0.4393(2) -0.0069(5) 0.083(2) Uani d . 1 . . C
  H44A 0.5157 0.4501 -0.0711 0.100 Uiso calc R 1 A . H
  C45 0.5613(5) 0.45795(17) 0.0695(5) 0.084(2) Uani d . 1 A . C
  H45A 0.5758 0.4816 0.0572 0.100 Uiso calc R 1 . . H
  C46 0.5765(4) 0.44247(15) 0.1645(4) 0.0583(15) Uani d . 1 . . C
  H46A 0.6028 0.4551 0.2154 0.070 Uiso calc R 1 A . H
  C50 0.4963(2) 0.31307(12) 0.4030(4) 0.0374(10) Uani d . 1 A . C
  H50A 0.4524 0.2999 0.4087 0.045 Uiso calc R 1 . . H
  C51 0.4878(3) 0.31902(13) 0.5818(4) 0.0422(11) Uani d . 1 A . C
  C52 0.5226(3) 0.30136(16) 0.6604(4) 0.0591(15) Uani d . 1 . . C
  H52A 0.5713 0.2932 0.6518 0.071 Uiso calc R 1 A . H
  C53 0.4855(3) 0.29555(18) 0.7530(5) 0.0699(18) Uani d . 1 A . C
  H53A 0.5105 0.2842 0.8076 0.084 Uiso calc R 1 . . H
  C54 0.4156(4) 0.3056(2) 0.7667(5) 0.082(2) Uani d . 1 . . C
  H54A 0.3924 0.3028 0.8313 0.098 Uiso calc R 1 A . H
  C55 0.3777(4) 0.3202(2) 0.6836(5) 0.078(2) Uani d . 1 A . C
  H55A 0.3270 0.3253 0.6899 0.094 Uiso calc R 1 . . H
  C56 0.4139(3) 0.32738(18) 0.5917(5) 0.0656(17) Uani d . 1 . . C
  H56A 0.3883 0.3379 0.5363 0.079 Uiso calc R 1 A . H
  C61 0.4943(3) 0.30080(12) 0.2226(4) 0.0392(10) Uani d . 1 A . C
  C62 0.4186(3) 0.29581(13) 0.2111(4) 0.0477(12) Uani d . 1 . . C
  H62A 0.3861 0.3026 0.2643 0.057 Uiso calc R 1 A . H
  C63 0.3912(3) 0.28082(15) 0.1210(4) 0.0576(15) Uani d . 1 A . C
  H63A 0.3401 0.2768 0.1145 0.069 Uiso calc R 1 . . H
  C64 0.4381(3) 0.27161(14) 0.0399(4) 0.0585(15) Uani d . 1 . . C
  H64A 0.4189 0.2625 -0.0222 0.070 Uiso calc R 1 A . H
  C65 0.5133(3) 0.27612(15) 0.0520(4) 0.0568(14) Uani d . 1 A . C
  H65A 0.5458 0.2692 -0.0011 0.068 Uiso calc R 1 . . H
  C66 0.5410(3) 0.29078(14) 0.1420(4) 0.0509(13) Uani d . 1 . . C
  H66A 0.5923 0.2941 0.1489 0.061 Uiso calc R 1 A . H
  C70 0.6967(2) 0.28932(12) 0.4041(3) 0.0376(10) Uani d . 1 . . C
  C71 0.6331(6) 0.3591(3) 0.7334(5) 0.054(2) Uani d PD 0.691(12) A 1 C
  C72 0.6353(8) 0.3591(5) 0.8450(7) 0.124(6) Uani d PD 0.691(12) A 1 C
  H72D 0.6746 0.3746 0.8686 0.186 Uiso calc PR 0.691(12) A 1 H
  H72E 0.6443 0.3351 0.8695 0.186 Uiso calc PR 0.691(12) A 1 H
  H72F 0.5884 0.3675 0.8719 0.186 Uiso calc PR 0.691(12) A 1 H
  C71B 0.6353(14) 0.3779(6) 0.7258(12) 0.054(2) Uani d PD 0.309(12) A 2 C
  C72B 0.6439(19) 0.3938(11) 0.8260(15) 0.124(6) Uani d PD 0.309(12) A 2 C
  H72A 0.6008 0.3886 0.8680 0.186 Uiso calc PR 0.309(12) A 2 H
  H72B 0.6492 0.4193 0.8185 0.186 Uiso calc PR 0.309(12) A 2 H
  H72C 0.6876 0.3842 0.8593 0.186 Uiso calc PR 0.309(12) A 2 H
  C1S 0.7316(7) 0.4890(7) 0.9462(17) 0.226(15) Uiso d PD 0.50 . . C
  H11S 0.7392 0.4955 1.0188 0.272 Uiso calc PR 0.50 . . H
  H12S 0.7244 0.4632 0.9417 0.272 Uiso calc PR 0.50 . . H
  Cl1 0.6535(4) 0.5120(2) 0.8940(7) 0.184(3) Uiso d PD 0.50 . . Cl
  Cl2 0.8080(4) 0.5025(3) 0.8696(8) 0.231(4) Uiso d PD 0.50 . . Cl
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
  Ru1 0.03311(19) 0.03554(19) 0.02433(17) 0.00172(15) -0.00160(14) 0.00148(12)
  Ru2 0.03060(18) 0.03149(18) 0.02636(17) 0.00056(14) -0.00234(13)
  -0.00028(12)
  B1 0.046(5) 0.108(9) 0.070(7) 0.000 0.000 0.037(6)
  B2 0.101(9) 0.048(6) 0.091(9) 0.012(6) 0.000 0.000
  F1 0.101(3) 0.154(5) 0.096(3) -0.010(3) -0.028(3) 0.009(3)
  F2 0.073(3) 0.109(4) 0.128(4) -0.005(2) 0.009(2) 0.067(3)
  F3 0.243(7) 0.071(3) 0.080(3) 0.001(4) 0.014(4) 0.022(2)
  F4 0.121(4) 0.070(3) 0.155(5) -0.017(3) -0.018(3) 0.019(3)
  O1 0.0375(16) 0.0316(16) 0.0419(17) 0.0030(13) -0.0039(13) 0.0003(13)
  O2 0.048(2) 0.052(2) 0.054(2) 0.0000(17) -0.0077(16) 0.0017(17)
  N10 0.033(2) 0.064(3) 0.037(2) 0.0050(19) -0.0029(16) -0.0042(18)
  C71 0.067(4) 0.065(6) 0.030(3) 0.033(6) -0.003(3) -0.020(4)
  C72 0.144(10) 0.198(17) 0.030(4) 0.017(13) -0.010(6) -0.008(7)
  C71B 0.067(4) 0.065(6) 0.030(3) 0.033(6) -0.003(3) -0.020(4)
  C72B 0.144(10) 0.198(17) 0.030(4) 0.017(13) -0.010(6) -0.008(7)
  N1 0.0377(19) 0.0308(19) 0.0316(19) -0.0018(15) -0.0034(15) -0.0052(14)
  N2 0.0351(18) 0.0289(18) 0.0284(17) 0.0010(15) 0.0010(14) -0.0016(13)
  N3 0.041(2) 0.033(2) 0.0318(19) 0.0077(16) 0.0044(15) 0.0005(14)
  N4 0.0295(18) 0.0356(19) 0.0294(17) 0.0026(15) -0.0016(14) 0.0047(14)
  N5 0.0343(19) 0.038(2) 0.038(2) -0.0008(16) 0.0006(15) 0.0093(16)
  N6 0.037(2) 0.0295(19) 0.040(2) -0.0022(15) -0.0055(16) 0.0012(15)
  C9 0.066(4) 0.046(3) 0.058(3) 0.017(3) -0.014(3) 0.000(2)
  C10 0.036(2) 0.031(2) 0.034(2) -0.0009(18) -0.0020(17) -0.0035(17)
  C11 0.042(3) 0.049(3) 0.029(2) -0.005(2) -0.0026(18) -0.0088(19)
  C12 0.049(3) 0.051(3) 0.049(3) 0.007(2) -0.010(2) -0.013(2)
  C13 0.055(3) 0.084(5) 0.046(3) 0.010(3) -0.013(3) -0.013(3)
  C14 0.071(4) 0.090(5) 0.055(4) -0.016(4) -0.019(3) -0.023(3)
  C15 0.178(9) 0.057(4) 0.094(6) -0.027(5) -0.062(6) -0.019(4)
  C16 0.123(6) 0.050(4) 0.074(4) -0.019(4) -0.047(4) 0.000(3)
  C21 0.033(2) 0.044(3) 0.030(2) 0.0014(19) 0.0029(17) -0.0017(18)
  C22 0.060(3) 0.058(3) 0.038(3) 0.000(3) 0.006(2) -0.009(2)
  C23 0.084(5) 0.108(6) 0.039(3) 0.002(4) 0.011(3) -0.023(3)
  C24 0.091(5) 0.126(7) 0.040(3) -0.022(5) 0.025(3) -0.003(4)
  C25 0.089(5) 0.107(6) 0.059(4) -0.034(4) 0.021(4) 0.017(4)
  C26 0.065(3) 0.063(4) 0.043(3) -0.015(3) 0.009(3) 0.002(2)
  C30 0.038(2) 0.037(2) 0.036(2) 0.0093(19) 0.0007(18) -0.0003(18)
  C31A 0.051(3) 0.042(3) 0.032(2) 0.010(2) 0.002(2) -0.0009(19)
  C32A 0.057(5) 0.071(6) 0.042(4) 0.007(4) 0.007(4) -0.012(4)
  C33A 0.075(7) 0.092(8) 0.046(5) 0.019(5) 0.021(5) -0.009(5)
  C34A 0.115(6) 0.055(4) 0.068(4) 0.022(4) 0.024(4) -0.017(3)
  C35A 0.112(7) 0.040(4) 0.064(5) 0.002(4) 0.014(4) -0.015(3)
  C36A 0.065(7) 0.050(7) 0.066(8) 0.003(6) 0.007(6) -0.013(6)
  C31B 0.051(3) 0.042(3) 0.032(2) 0.010(2) 0.002(2) -0.0009(19)
  C32B 0.057(5) 0.071(6) 0.042(4) 0.007(4) 0.007(4) -0.012(4)
  C33B 0.075(7) 0.092(8) 0.046(5) 0.019(5) 0.021(5) -0.009(5)
  C34B 0.115(6) 0.055(4) 0.068(4) 0.022(4) 0.024(4) -0.017(3)
  C35B 0.112(7) 0.040(4) 0.064(5) 0.002(4) 0.014(4) -0.015(3)
  C36B 0.112(7) 0.040(4) 0.064(5) 0.002(4) 0.014(4) -0.015(3)
  C41 0.038(2) 0.046(3) 0.034(2) 0.011(2) 0.0025(19) 0.0053(19)
  C42 0.056(3) 0.056(3) 0.039(3) 0.003(3) -0.005(2) 0.007(2)
  C43 0.086(5) 0.080(5) 0.043(3) 0.011(4) -0.014(3) 0.004(3)
  C44 0.132(7) 0.076(5) 0.042(3) 0.030(5) 0.000(4) 0.023(3)
  C45 0.146(7) 0.048(4) 0.056(4) 0.019(4) 0.013(4) 0.016(3)
  C46 0.087(4) 0.045(3) 0.042(3) 0.007(3) 0.005(3) 0.006(2)
  C50 0.030(2) 0.035(2) 0.047(3) -0.0029(18) -0.0042(19) 0.0080(19)
  C51 0.034(2) 0.049(3) 0.044(3) 0.005(2) 0.006(2) 0.013(2)
  C52 0.059(3) 0.066(4) 0.052(3) 0.018(3) 0.014(3) 0.024(3)
  C53 0.071(4) 0.083(5) 0.056(4) 0.019(3) 0.012(3) 0.038(3)
  C54 0.066(4) 0.115(6) 0.064(4) 0.022(4) 0.028(3) 0.043(4)
  C55 0.058(4) 0.092(5) 0.085(5) 0.019(4) 0.029(3) 0.027(4)
  C56 0.058(3) 0.078(4) 0.061(4) 0.017(3) 0.008(3) 0.023(3)
  C61 0.044(3) 0.029(2) 0.044(3) -0.0042(19) -0.011(2) 0.0040(18)
  C62 0.048(3) 0.039(3) 0.056(3) -0.007(2) -0.015(2) 0.008(2)
  C63 0.058(3) 0.047(3) 0.067(4) -0.012(3) -0.031(3) 0.011(3)
  C64 0.079(4) 0.042(3) 0.054(3) -0.009(3) -0.029(3) 0.003(2)
  C65 0.069(4) 0.055(3) 0.047(3) -0.005(3) -0.010(3) -0.008(2)
  C66 0.051(3) 0.048(3) 0.054(3) -0.009(2) -0.010(2) -0.007(2)
  C70 0.036(2) 0.039(3) 0.037(2) 0.0006(19) -0.0063(19) -0.0019(19)
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
  Ru1 Ru2 . 2.4131(5) y
  Ru1 N3 . 2.041(4) y
  Ru1 O2 . 2.052(4) y
  Ru1 N1 . 2.057(4) y
  Ru1 N5 . 2.057(4) y
  Ru1 N10 . 2.166(4) y
  Ru2 N4 . 1.997(3) y
  Ru2 N2 . 2.000(3) y
  Ru2 N6 . 2.017(4) y
  Ru2 O1 . 2.041(3) y
  B1 F2 . 1.363(7) ?
  B1 F2 4_556 1.363(7) ?
  B1 F1 . 1.368(7) ?
  B1 F1 4_556 1.368(7) ?
  B2 F3 2_665 1.356(8) ?
  B2 F3 . 1.356(8) ?
  B2 F4 . 1.387(9) ?
  B2 F4 2_665 1.387(9) ?
  O1 C70 . 1.301(5) ?
  O2 C70 . 1.335(6) ?
  N10 C71 . 1.131(8) ?
  N10 C71B . 1.191(13) ?
  C71 C72 . 1.442(10) ?
  C72 H72D . 0.9700 ?
  C72 H72E . 0.9700 ?
  C72 H72F . 0.9700 ?
  C71B C72B . 1.434(17) ?
  C72B H72A . 0.9700 ?
  C72B H72B . 0.9700 ?
  C72B H72C . 0.9700 ?
  N1 C10 . 1.321(5) ?
  N1 C11 . 1.438(5) ?
  N2 C10 . 1.326(5) ?
  N2 C21 . 1.423(5) ?
  N3 C30 . 1.317(5) ?
  N3 C31A . 1.437(5) ?
  N4 C30 . 1.326(5) ?
  N4 C41 . 1.426(5) ?
  N5 C50 . 1.327(6) ?
  N5 C51 . 1.435(6) ?
  N6 C50 . 1.330(6) ?
  N6 C61 . 1.422(5) ?
  C9 C70 . 1.493(7) ?
  C9 H9A . 0.9700 ?
  C9 H9B . 0.9700 ?
  C9 H9C . 0.9700 ?
  C10 H10A . 0.9400 ?
  C11 C16 . 1.381(8) ?
  C11 C12 . 1.383(7) ?
  C12 C13 . 1.391(7) ?
  C12 H12A . 0.9400 ?
  C13 C14 . 1.354(9) ?
  C13 H13A . 0.9400 ?
  C14 C15 . 1.350(10) ?
  C14 H14A . 0.9400 ?
  C15 C16 . 1.392(8) ?
  C15 H15A . 0.9400 ?
  C16 H16A . 0.9400 ?
  C21 C26 . 1.373(7) ?
  C21 C22 . 1.386(6) ?
  C22 C23 . 1.387(7) ?
  C22 H22A . 0.9400 ?
  C23 C24 . 1.353(10) ?
  C23 H23A . 0.9400 ?
  C24 C25 . 1.382(10) ?
  C24 H24A . 0.9400 ?
  C25 C26 . 1.388(8) ?
  C25 H25A . 0.9400 ?
  C26 H26A . 0.9400 ?
  C30 H30A . 0.9400 ?
  C31A C32A . 1.361(12) ?
  C31A C36A . 1.415(13) ?
  C32A C33A . 1.393(15) ?
  C32A H32A . 0.9400 ?
  C33A C34A . 1.371(16) ?
  C33A H33A . 0.9400 ?
  C34A C35A . 1.410(16) ?
  C34A H34A . 0.9400 ?
  C35A C36A . 1.401(15) ?
  C35A H35A . 0.9400 ?
  C36A H36A . 0.9400 ?
  C32B C33B . 1.399(16) ?
  C32B H32B . 0.9400 ?
  C33B H33B . 0.9400 ?
  C35B C36B . 1.401(15) ?
  C35B H35B . 0.9400 ?
  C36B H36B . 0.9400 ?
  C41 C42 . 1.388(7) ?
  C41 C46 . 1.391(7) ?
  C42 C43 . 1.384(7) ?
  C42 H42A . 0.9400 ?
  C43 C44 . 1.389(10) ?
  C43 H43A . 0.9400 ?
  C44 C45 . 1.375(10) ?
  C44 H44A . 0.9400 ?
  C45 C46 . 1.386(8) ?
  C45 H45A . 0.9400 ?
  C46 H46A . 0.9400 ?
  C50 H50A . 0.9400 ?
  C51 C52 . 1.367(7) ?
  C51 C56 . 1.380(7) ?
  C52 C53 . 1.389(7) ?
  C52 H52A . 0.9400 ?
  C53 C54 . 1.332(8) ?
  C53 H53A . 0.9400 ?
  C54 C55 . 1.388(9) ?
  C54 H54A . 0.9400 ?
  C55 C56 . 1.383(8) ?
  C55 H55A . 0.9400 ?
  C56 H56A . 0.9400 ?
  C61 C62 . 1.392(7) ?
  C61 C66 . 1.394(7) ?
  C62 C63 . 1.385(7) ?
  C62 H62A . 0.9400 ?
  C63 C64 . 1.393(8) ?
  C63 H63A . 0.9400 ?
  C64 C65 . 1.380(8) ?
  C64 H64A . 0.9400 ?
  C65 C66 . 1.381(7) ?
  C65 H65A . 0.9400 ?
  C66 H66A . 0.9400 ?
  C1S Cl2 . 1.775(9) ?
  C1S Cl1 . 1.789(9) ?
  C1S H11S . 0.9800 ?
  C1S H12S . 0.9800 ?