#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:00:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180055 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/01/7050165.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_7050165
loop_
_publ_author_name
'Fritz E. Kühn'
'Jing-Lin Zuo'
'Fabrizia Fabrizi de Biani'
'Ana M. Santos'
'Yanmei Zhang'
'Jin Zhao'
'Angela Sandulache'
'Eberhardt Herdtweck'
_publ_section_title
;
 4-Ethynylpyridine as bridging moiety in mixed Ru/Re complexes
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              43
_journal_page_last               51
_journal_paper_doi               10.1039/b307919h
_journal_volume                  28
_journal_year                    2004
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C80 H77 N3 O3 P4 Re Ru, C F3 O3 S'
_chemical_formula_sum            'C81 H77 F3 N3 O6 P4 Re Ru S'
_chemical_formula_weight         1688.69
_chemical_name_common
'Dichlorobis(triphenylphosphine oxide)zinc(ii)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.3274(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3530(1)
_cell_length_b                   17.5779(1)
_cell_length_c                   17.4987(2)
_cell_measurement_reflns_used    7409
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.65
_cell_volume                     4052.95(6)
_computing_cell_refinement       'DENZO (Nonius, 2000b)'
_computing_data_collection       'Kappa-CCD Control Software (Nonius, 2000a)'
_computing_data_reduction        'DENZO (Nonius, 2000b)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      173(1)
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Nonius κ-CCD diffractometer'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            74606
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(applied during the scaling procedure; Nonius, 2000b)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.696
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.515(4)
_refine_ls_extinction_expression ' ? '
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         14055
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0765P)²+3.5934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                13234
_reflns_number_total             14055
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b307919h.txt
_cod_data_source_block           ZUOC-4104-173
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7050165
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Re Re Uani 0.20070(2) -0.12255(1) 0.85342(2) 1.000 0.0274(1) . .
Ru Ru Uani 0.22500(3) 0.43014(2) 0.88034(3) 1.000 0.0223(1) . .
P1 P Uani 0.14249(12) 0.44061(8) 0.75157(9) 1.000 0.0267(4) . .
P2 P Uani 0.06074(12) 0.43087(8) 0.90819(9) 1.000 0.0259(5) . .
P3 P Uani 0.30615(12) 0.44097(8) 1.00824(9) 1.000 0.0257(4) . .
P4 P Uani 0.38995(13) 0.43703(9) 0.85316(10) 1.000 0.0278(5) . .
O1 O Uani 0.2012(6) -0.2966(2) 0.8643(4) 1.000 0.0479(18) . .
O2 O Uani -0.0265(5) -0.1243(4) 0.8638(4) 1.000 0.066(3) . .
O3 O Uani 0.1406(6) -0.1270(3) 0.6765(4) 1.000 0.059(2) . .
N1 N Uani 0.3629(6) -0.1176(3) 0.8580(4) 1.000 0.0286(19) . .
N2 N Uiso 0.2672(4) -0.1182(2) 0.9764(3) 1.000 0.0202(12) . .
N3 N Uani 0.2129(5) 0.0011(3) 0.8602(4) 1.000 0.0281(16) . .
C1 C Uiso 0.2020(7) -0.2319(3) 0.8591(5) 1.000 0.0306(12) . .
C2 C Uani 0.0558(7) -0.1227(3) 0.8640(5) 1.000 0.031(2) . .
C3 C Uiso 0.1609(7) -0.1251(4) 0.7471(5) 1.000 0.045(2) . .
C4 C Uani 0.4081(6) -0.1175(4) 0.7930(5) 1.000 0.039(2) . .
C5 C Uani 0.5107(5) -0.1059(4) 0.7956(4) 1.000 0.040(2) . .
C6 C Uani 0.5708(5) -0.0909(4) 0.8652(4) 1.000 0.0404(19) . .
C7 C Uani 0.5254(5) -0.0919(4) 0.9312(4) 1.000 0.0367(17) . .
C8 C Uani 0.4228(5) -0.1067(4) 0.9260(4) 1.000 0.0313(17) . .
C9 C Uani 0.3683(5) -0.1121(3) 0.9939(4) 1.000 0.0290(17) . .
C10 C Uani 0.4163(5) -0.1131(3) 1.0695(4) 1.000 0.0362(19) . .
C11 C Uani 0.3618(5) -0.1211(3) 1.1304(4) 1.000 0.0298(17) . .
C12 C Uani 0.2566(5) -0.1227(3) 1.1099(4) 1.000 0.037(2) . .
C13 C Uani 0.2124(5) -0.1224(3) 1.0338(4) 1.000 0.0250(17) . .
C14 C Uani 0.6829(5) -0.0710(5) 0.8696(5) 1.000 0.053(3) . .
C15 C Uani 0.7476(6) -0.1231(5) 0.9286(6) 1.000 0.067(4) . .
C16 C Uani 0.6977(6) 0.0109(5) 0.8993(6) 1.000 0.066(3) . .
C17 C Uani 0.7181(7) -0.0768(6) 0.7925(6) 1.000 0.071(4) . .
C18 C Uani 0.4171(5) -0.1248(4) 1.2151(4) 1.000 0.0405(19) . .
C19 C Uani 0.4740(7) -0.0503(6) 1.2341(5) 1.000 0.065(3) . .
C20 C Uani 0.3426(7) -0.1418(6) 1.2705(5) 1.000 0.065(3) . .
C21 C Uani 0.4907(7) -0.1894(5) 1.2220(4) 1.000 0.062(3) . .
C22 C Uani 0.2604(5) 0.0443(4) 0.8118(4) 1.000 0.039(2) . .
C23 C Uani 0.2665(6) 0.1213(3) 0.8147(5) 1.000 0.038(2) . .
C24 C Uani 0.2239(6) 0.1633(3) 0.8715(4) 1.000 0.035(2) . .
C25 C Uani 0.1761(6) 0.1194(4) 0.9210(5) 1.000 0.041(2) . .
C26 C Uani 0.1728(6) 0.0407(4) 0.9129(4) 1.000 0.038(2) . .
C27 C Uani 0.2277(6) 0.2425(4) 0.8738(4) 1.000 0.040(2) . .
C28 C Uani 0.2280(5) 0.3162(3) 0.8784(4) 1.000 0.0266(17) . .
C29 C Uani 0.1687(4) 0.5235(3) 0.6955(3) 1.000 0.0307(17) . .
C30 C Uani 0.1404(5) 0.5955(4) 0.7186(4) 1.000 0.037(2) . .
C31 C Uani 0.1586(7) 0.6592(4) 0.6737(5) 1.000 0.055(3) . .
C32 C Uani 0.2055(7) 0.6520(5) 0.6113(5) 1.000 0.062(3) . .
C33 C Uani 0.2337(6) 0.5839(5) 0.5896(5) 1.000 0.060(3) . .
C34 C Uani 0.2165(6) 0.5186(4) 0.6298(4) 1.000 0.045(2) . .
C35 C Uani 0.1400(5) 0.3652(4) 0.6784(4) 1.000 0.0337(19) . .
C36 C Uani 0.0718(8) 0.3702(5) 0.6094(5) 1.000 0.044(3) . .
C37 C Uani 0.0707(6) 0.3197(5) 0.5491(4) 1.000 0.056(3) . .
C38 C Uani 0.1435(6) 0.2608(4) 0.5580(4) 1.000 0.048(3) . .
C39 C Uani 0.2104(5) 0.2538(4) 0.6265(5) 1.000 0.045(2) . .
C40 C Uani 0.2088(5) 0.3064(4) 0.6864(4) 1.000 0.0350(17) . .
C41 C Uani 0.0045(4) 0.4513(3) 0.7549(3) 1.000 0.0308(17) . .
C42 C Uani -0.0223(5) 0.4012(4) 0.8182(4) 1.000 0.0344(19) . .
C43 C Uani -0.0025(5) 0.5216(4) 0.9275(3) 1.000 0.0325(19) . .
C44 C Uani 0.0456(5) 0.5895(4) 0.9313(4) 1.000 0.0367(19) . .
C45 C Uani -0.0074(7) 0.6562(4) 0.9408(4) 1.000 0.048(3) . .
C46 C Uani -0.1054(7) 0.6560(4) 0.9484(5) 1.000 0.054(3) . .
C47 C Uani -0.1567(6) 0.5861(5) 0.9463(5) 1.000 0.056(3) . .
C48 C Uani -0.1057(5) 0.5194(4) 0.9346(4) 1.000 0.044(2) . .
C49 C Uani 0.0208(5) 0.3686(4) 0.9817(4) 1.000 0.037(2) . .
C50 C Uani 0.0162(6) 0.3990(5) 1.0550(4) 1.000 0.047(2) . .
C51 C Uani -0.0100(8) 0.3492(6) 1.1118(6) 1.000 0.068(3) . .
C52 C Uani -0.0307(8) 0.2757(7) 1.0980(6) 1.000 0.076(4) . .
C53 C Uani -0.0290(8) 0.2466(6) 1.0237(6) 1.000 0.075(4) . .
C54 C Uani 0.0014(6) 0.2935(4) 0.9656(5) 1.000 0.054(3) . .
C55 C Uani 0.3117(7) 0.3657(4) 1.0821(5) 1.000 0.040(3) . .
C56 C Uani 0.2497(5) 0.3013(4) 1.0696(4) 1.000 0.043(2) . .
C57 C Uani 0.2566(7) 0.2454(5) 1.1249(5) 1.000 0.062(3) . .
C58 C Uani 0.3229(8) 0.2542(7) 1.1951(6) 1.000 0.089(4) . .
C59 C Uani 0.3798(8) 0.3178(6) 1.2074(5) 1.000 0.073(3) . .
C60 C Uani 0.3756(7) 0.3743(5) 1.1530(5) 1.000 0.055(3) . .
C61 C Uani 0.2791(5) 0.5260(3) 1.0634(3) 1.000 0.0322(17) . .
C62 C Uani 0.2341(6) 0.5226(5) 1.1312(4) 1.000 0.049(3) . .
C63 C Uani 0.2143(6) 0.5880(6) 1.1692(5) 1.000 0.063(3) . .
C64 C Uani 0.2406(7) 0.6597(5) 1.1411(6) 1.000 0.060(3) . .
C65 C Uani 0.2816(6) 0.6635(4) 1.0756(5) 1.000 0.051(3) . .
C66 C Uani 0.3006(5) 0.5971(4) 1.0362(4) 1.000 0.0374(19) . .
C67 C Uani 0.4434(5) 0.4552(3) 1.0079(3) 1.000 0.0292(17) . .
C68 C Uani 0.4742(4) 0.4066(4) 0.9415(4) 1.000 0.0318(17) . .
C69 C Uani 0.4328(5) 0.3797(3) 0.7770(4) 1.000 0.035(2) . .
C70 C Uani 0.4552(5) 0.3026(4) 0.7911(4) 1.000 0.042(2) . .
C71 C Uani 0.4819(6) 0.2572(5) 0.7313(5) 1.000 0.060(3) . .
C72 C Uani 0.4863(6) 0.2906(6) 0.6583(5) 1.000 0.059(3) . .
C73 C Uani 0.4632(6) 0.3649(5) 0.6466(5) 1.000 0.051(3) . .
C74 C Uani 0.4384(5) 0.4092(5) 0.7058(4) 1.000 0.042(2) . .
C75 C Uani 0.4480(4) 0.5291(3) 0.8361(3) 1.000 0.0304(17) . .
C76 C Uani 0.5517(5) 0.5341(5) 0.8311(4) 1.000 0.046(2) . .
C77 C Uani 0.5972(6) 0.6046(5) 0.8223(5) 1.000 0.054(3) . .
C78 C Uani 0.5407(6) 0.6700(5) 0.8191(4) 1.000 0.051(3) . .
C79 C Uani 0.4396(6) 0.6662(4) 0.8221(4) 1.000 0.045(3) . .
C80 C Uani 0.3912(5) 0.5961(4) 0.8318(4) 1.000 0.0353(19) . .
S S Uani 0.46152(15) 0.06420(11) 0.63066(12) 1.000 0.0473(6) . .
F1 F Uani 0.4338(5) -0.0246(3) 0.5073(3) 1.000 0.089(2) . .
F2 F Uani 0.4303(7) -0.0825(3) 0.6145(4) 1.000 0.104(3) . .
F3 F Uani 0.5660(6) -0.0465(4) 0.5852(4) 1.000 0.108(3) . .
O4 O Uani 0.5377(6) 0.0572(4) 0.6974(5) 1.000 0.093(3) . .
O5 O Uani 0.4907(7) 0.1167(4) 0.5763(6) 1.000 0.084(3) . .
O6 O Uani 0.3587(5) 0.0686(5) 0.6397(5) 1.000 0.096(3) . .
C81 C Uani 0.4722(6) -0.0266(4) 0.5805(4) 1.000 0.051(3) . .
H H Uiso 0.211(4) 0.523(3) 0.886(3) 1.000 0.004(12) . .
H4 H Uiso 0.36700 -0.12570 0.74410 1.000 0.0470 calc R
H5 H Uiso 0.53950 -0.10830 0.74950 1.000 0.0480 calc R
H7 H Uiso 0.56510 -0.08230 0.98040 1.000 0.0440 calc R
H10 H Uiso 0.48800 -0.10830 1.08040 1.000 0.0430 calc R
H12 H Uiso 0.21520 -0.12410 1.14930 1.000 0.0440 calc R
H13 H Uiso 0.14050 -0.12510 1.02120 1.000 0.0300 calc R
H22 H Uiso 0.29100 0.01870 0.77370 1.000 0.0470 calc R
H23 H Uiso 0.29950 0.14760 0.77840 1.000 0.0450 calc R
H25 H Uiso 0.14570 0.14320 0.96030 1.000 0.0490 calc R
H26 H Uiso 0.13920 0.01280 0.94780 1.000 0.0450 calc R
H30 H Uiso 0.10960 0.60140 0.76350 1.000 0.0440 calc R
H31 H Uiso 0.13730 0.70820 0.68760 1.000 0.0660 calc R
H32 H Uiso 0.21840 0.69590 0.58280 1.000 0.0750 calc R
H33 H Uiso 0.26650 0.57990 0.54550 1.000 0.0720 calc R
H34 H Uiso 0.23690 0.47050 0.61290 1.000 0.0540 calc R
H36 H Uiso 0.02370 0.41040 0.60360 1.000 0.0520 calc R
H37 H Uiso 0.02260 0.32440 0.50300 1.000 0.0670 calc R
H38 H Uiso 0.14630 0.22590 0.51690 1.000 0.0570 calc R
H39 H Uiso 0.25790 0.21320 0.63300 1.000 0.0540 calc R
H40 H Uiso 0.25570 0.30130 0.73310 1.000 0.0420 calc R
H44 H Uiso 0.11570 0.59180 0.92750 1.000 0.0440 calc R
H45 H Uiso 0.02730 0.70350 0.94200 1.000 0.0580 calc R
H46 H Uiso -0.13980 0.70230 0.95510 1.000 0.0650 calc R
H47 H Uiso -0.22590 0.58450 0.95290 1.000 0.0680 calc R
H48 H Uiso -0.14070 0.47220 0.93140 1.000 0.0530 calc R
H50 H Uiso 0.03030 0.45110 1.06610 1.000 0.0560 calc R
H51 H Uiso -0.01320 0.36880 1.16190 1.000 0.0810 calc R
H52 H Uiso -0.04630 0.24350 1.13800 1.000 0.0910 calc R
H53 H Uiso -0.04820 0.19530 1.01220 1.000 0.0900 calc R
H54 H Uiso 0.00820 0.27300 0.91640 1.000 0.0650 calc R
H56 H Uiso 0.20290 0.29620 1.02280 1.000 0.0520 calc R
H57 H Uiso 0.21650 0.20070 1.11560 1.000 0.0740 calc R
H58 H Uiso 0.32780 0.21580 1.23370 1.000 0.1070 calc R
H59 H Uiso 0.42410 0.32360 1.25530 1.000 0.0870 calc R
H60 H Uiso 0.41580 0.41890 1.16340 1.000 0.0660 calc R
H62 H Uiso 0.21740 0.47460 1.15060 1.000 0.0590 calc R
H63 H Uiso 0.18310 0.58520 1.21420 1.000 0.0760 calc R
H64 H Uiso 0.22950 0.70490 1.16820 1.000 0.0720 calc R
H65 H Uiso 0.29770 0.71170 1.05610 1.000 0.0610 calc R
H66 H Uiso 0.32880 0.60090 0.98990 1.000 0.0450 calc R
H70 H Uiso 0.45230 0.28120 0.84050 1.000 0.0510 calc R
H71 H Uiso 0.49690 0.20480 0.73990 1.000 0.0720 calc R
H72 H Uiso 0.50560 0.26090 0.61770 1.000 0.0710 calc R
H73 H Uiso 0.46390 0.38690 0.59710 1.000 0.0620 calc R
H74 H Uiso 0.42480 0.46170 0.69670 1.000 0.0510 calc R
H76 H Uiso 0.59150 0.48910 0.83370 1.000 0.0550 calc R
H77 H Uiso 0.66740 0.60720 0.81870 1.000 0.0640 calc R
H78 H Uiso 0.57200 0.71790 0.81460 1.000 0.0610 calc R
H79 H Uiso 0.40070 0.71170 0.81770 1.000 0.0530 calc R
H80 H Uiso 0.32100 0.59460 0.83530 1.000 0.0430 calc R
H151 H Uiso 0.81970 -0.11390 0.92730 1.000 0.1010 calc R
H152 H Uiso 0.73140 -0.17640 0.91540 1.000 0.1010 calc R
H153 H Uiso 0.73300 -0.11230 0.98060 1.000 0.1010 calc R
H161 H Uiso 0.76830 0.02630 0.89980 1.000 0.0990 calc R
H162 H Uiso 0.68160 0.01400 0.95190 1.000 0.0990 calc R
H163 H Uiso 0.65250 0.04490 0.86510 1.000 0.0990 calc R
H171 H Uiso 0.79070 -0.06510 0.79880 1.000 0.1070 calc R
H172 H Uiso 0.68020 -0.04050 0.75630 1.000 0.1070 calc R
H173 H Uiso 0.70630 -0.12850 0.77220 1.000 0.1070 calc R
H191 H Uiso 0.42620 -0.00770 1.22510 1.000 0.0980 calc R
H192 H Uiso 0.52600 -0.04480 1.20090 1.000 0.0980 calc R
H193 H Uiso 0.50640 -0.05060 1.28850 1.000 0.0980 calc R
H201 H Uiso 0.28870 -0.10340 1.26410 1.000 0.0980 calc R
H202 H Uiso 0.37860 -0.14060 1.32400 1.000 0.0980 calc R
H203 H Uiso 0.31270 -0.19230 1.25910 1.000 0.0980 calc R
H211 H Uiso 0.45350 -0.23750 1.21320 1.000 0.0930 calc R
H212 H Uiso 0.53110 -0.18950 1.27400 1.000 0.0930 calc R
H213 H Uiso 0.53570 -0.18360 1.18340 1.000 0.0930 calc R
H411 H Uiso -0.01120 0.50500 0.76520 1.000 0.0370 calc R
H412 H Uiso -0.03570 0.43640 0.70450 1.000 0.0370 calc R
H421 H Uiso -0.01050 0.34710 0.80680 1.000 0.0410 calc R
H422 H Uiso -0.09450 0.40780 0.82330 1.000 0.0410 calc R
H671 H Uiso 0.45750 0.50960 0.99970 1.000 0.0350 calc R
H672 H Uiso 0.48280 0.43930 1.05820 1.000 0.0350 calc R
H681 H Uiso 0.46510 0.35180 0.95130 1.000 0.0380 calc R
H682 H Uiso 0.54610 0.41580 0.93680 1.000 0.0380 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re N2 73.6(2) . . . yes
N1 Re N3 83.8(2) . . . yes
N1 Re C1 92.2(3) . . . yes
N1 Re C2 172.3(3) . . . yes
N1 Re C3 99.3(3) . . . yes
N2 Re N3 84.1(2) . . . yes
N2 Re C1 89.2(3) . . . yes
N2 Re C2 98.9(3) . . . yes
N2 Re C3 172.9(3) . . . yes
N3 Re C1 172.9(3) . . . yes
N3 Re C2 93.6(2) . . . yes
N3 Re C3 94.9(3) . . . yes
C1 Re C2 89.7(3) . . . yes
C1 Re C3 91.5(3) . . . yes
C2 Re C3 88.2(4) . . . yes
P1 Ru P2 83.62(6) . . . yes
P1 Ru P3 170.82(5) . . . yes
P1 Ru P4 96.43(6) . . . yes
P1 Ru C28 94.0(2) . . . yes
P2 Ru P3 96.08(6) . . . yes
P2 Ru P4 176.69(6) . . . yes
P2 Ru C28 91.8(2) . . . yes
P3 Ru P4 83.34(6) . . . yes
P3 Ru C28 95.2(2) . . . yes
P4 Ru C28 91.5(2) . . . yes
P3 Ru H 84.3(18) . . . no
P1 Ru H 86.6(18) . . . no
P2 Ru H 82.1(19) . . . no
P4 Ru H 94.6(19) . . . no
C28 Ru H 173.7(19) . . . no
O5 S C81 101.1(4) . . . yes
O5 S O6 114.6(5) . . . yes
O4 S C81 102.5(4) . . . yes
O6 S C81 104.7(4) . . . yes
O4 S O5 111.5(5) . . . yes
O4 S O6 119.5(5) . . . yes
C29 P1 C35 100.7(3) . . . yes
Ru P1 C35 124.3(2) . . . yes
Ru P1 C41 106.88(17) . . . yes
Ru P1 C29 118.55(18) . . . yes
C35 P1 C41 100.8(3) . . . yes
C29 P1 C41 102.3(2) . . . yes
C42 P2 C43 99.7(3) . . . yes
Ru P2 C43 121.0(2) . . . yes
Ru P2 C42 106.0(2) . . . yes
C42 P2 C49 103.1(3) . . . yes
C43 P2 C49 101.1(3) . . . yes
Ru P2 C49 122.4(2) . . . yes
Ru P3 C55 125.1(3) . . . yes
Ru P3 C61 117.92(19) . . . yes
Ru P3 C67 108.33(18) . . . yes
C55 P3 C61 101.7(3) . . . yes
C61 P3 C67 99.8(3) . . . yes
C55 P3 C67 99.9(3) . . . yes
Ru P4 C75 121.05(19) . . . yes
Ru P4 C69 122.4(2) . . . yes
C68 P4 C75 100.1(3) . . . yes
Ru P4 C68 106.4(2) . . . yes
C69 P4 C75 100.1(3) . . . yes
C68 P4 C69 103.3(3) . . . yes
C4 N1 C8 117.3(7) . . . yes
Re N1 C4 122.9(6) . . . yes
Re N1 C8 119.5(5) . . . yes
Re N2 C9 117.4(4) . . . yes
Re N2 C13 123.5(4) . . . yes
C9 N2 C13 119.1(6) . . . yes
Re N3 C22 123.9(5) . . . yes
Re N3 C26 121.5(5) . . . yes
C22 N3 C26 114.6(6) . . . yes
Re C1 O1 177.9(8) . . . yes
Re C2 O2 174.3(8) . . . yes
Re C3 O3 176.2(8) . . . yes
N1 C4 C5 122.8(8) . . . yes
C4 C5 C6 119.6(7) . . . no
C5 C6 C14 121.1(6) . . . no
C7 C6 C14 121.2(6) . . . no
C5 C6 C7 117.7(6) . . . no
C6 C7 C8 120.6(6) . . . no
N1 C8 C7 122.0(7) . . . yes
N1 C8 C9 113.6(6) . . . yes
C7 C8 C9 124.4(6) . . . no
N2 C9 C8 115.2(6) . . . yes
N2 C9 C10 121.0(6) . . . yes
C8 C9 C10 123.8(6) . . . no
C9 C10 C11 121.2(6) . . . no
C10 C11 C18 120.7(6) . . . no
C10 C11 C12 115.8(6) . . . no
C12 C11 C18 123.4(6) . . . no
C11 C12 C13 120.6(6) . . . no
N2 C13 C12 122.0(6) . . . yes
C15 C14 C17 109.8(7) . . . no
C16 C14 C17 109.0(7) . . . no
C15 C14 C16 107.7(7) . . . no
C6 C14 C17 112.7(7) . . . no
C6 C14 C16 107.7(6) . . . no
C6 C14 C15 109.7(7) . . . no
C11 C18 C20 111.0(6) . . . no
C11 C18 C21 108.4(5) . . . no
C11 C18 C19 108.5(6) . . . no
C19 C18 C20 112.5(7) . . . no
C19 C18 C21 109.7(7) . . . no
C20 C18 C21 106.7(7) . . . no
N3 C22 C23 124.2(7) . . . yes
C22 C23 C24 120.9(7) . . . no
C23 C24 C25 114.9(5) . . . no
C25 C24 C27 123.7(7) . . . no
C23 C24 C27 121.3(6) . . . no
C24 C25 C26 119.9(7) . . . no
N3 C26 C25 125.4(7) . . . yes
C24 C27 C28 177.1(8) . . . no
Ru C28 C27 177.3(6) . . . yes
P1 C29 C34 123.0(4) . . . yes
C30 C29 C34 118.1(5) . . . no
P1 C29 C30 118.9(4) . . . yes
C29 C30 C31 118.5(6) . . . no
C30 C31 C32 121.3(7) . . . no
C31 C32 C33 120.4(8) . . . no
C32 C33 C34 121.6(8) . . . no
C29 C34 C33 120.0(7) . . . no
P1 C35 C40 122.3(5) . . . yes
C36 C35 C40 117.9(7) . . . no
P1 C35 C36 119.6(6) . . . yes
C35 C36 C37 123.2(8) . . . no
C36 C37 C38 117.8(7) . . . no
C37 C38 C39 119.9(6) . . . no
C38 C39 C40 120.3(6) . . . no
C35 C40 C39 120.7(6) . . . no
P1 C41 C42 108.6(4) . . . yes
P2 C42 C41 106.3(4) . . . yes
P2 C43 C44 122.7(5) . . . yes
P2 C43 C48 118.2(5) . . . yes
C44 C43 C48 119.0(6) . . . no
C43 C44 C45 120.2(7) . . . no
C44 C45 C46 122.3(7) . . . no
C45 C46 C47 118.7(7) . . . no
C46 C47 C48 119.6(7) . . . no
C43 C48 C47 120.1(7) . . . no
C50 C49 C54 121.5(7) . . . no
P2 C49 C54 120.0(6) . . . yes
P2 C49 C50 118.4(6) . . . yes
C49 C50 C51 117.5(8) . . . no
C50 C51 C52 122.7(9) . . . no
C51 C52 C53 119.2(10) . . . no
C52 C53 C54 120.2(9) . . . no
C49 C54 C53 118.7(8) . . . no
P3 C55 C56 121.1(6) . . . yes
P3 C55 C60 119.7(6) . . . yes
C56 C55 C60 119.2(7) . . . no
C55 C56 C57 119.9(7) . . . no
C56 C57 C58 120.0(9) . . . no
C57 C58 C59 119.4(10) . . . no
C58 C59 C60 122.1(9) . . . no
C55 C60 C59 119.3(8) . . . no
P3 C61 C66 118.8(5) . . . yes
C62 C61 C66 117.8(6) . . . no
P3 C61 C62 123.3(5) . . . yes
C61 C62 C63 120.7(7) . . . no
C62 C63 C64 119.8(8) . . . no
C63 C64 C65 119.7(8) . . . no
C64 C65 C66 120.5(7) . . . no
C61 C66 C65 121.3(6) . . . no
P3 C67 C68 108.1(4) . . . yes
P4 C68 C67 105.6(4) . . . yes
P4 C69 C70 119.1(5) . . . yes
C70 C69 C74 119.2(6) . . . no
P4 C69 C74 121.7(5) . . . yes
C69 C70 C71 119.4(7) . . . no
C70 C71 C72 119.2(8) . . . no
C71 C72 C73 119.7(8) . . . no
C72 C73 C74 120.6(8) . . . no
C69 C74 C73 121.8(8) . . . no
C76 C75 C80 118.4(6) . . . no
P4 C75 C76 120.7(5) . . . yes
P4 C75 C80 120.8(4) . . . yes
C75 C76 C77 120.8(7) . . . no
C76 C77 C78 120.1(7) . . . no
C77 C78 C79 120.0(8) . . . no
C78 C79 C80 121.5(7) . . . no
C75 C80 C79 119.1(6) . . . no
N1 C4 H4 118.64 . . . no
C5 C4 H4 118.57 . . . no
C4 C5 H5 120.18 . . . no
C6 C5 H5 120.27 . . . no
C6 C7 H7 119.78 . . . no
C8 C7 H7 119.62 . . . no
C9 C10 H10 119.37 . . . no
C11 C10 H10 119.39 . . . no
C13 C12 H12 119.77 . . . no
C11 C12 H12 119.62 . . . no
N2 C13 H13 118.92 . . . no
C12 C13 H13 119.09 . . . no
C14 C15 H152 109.42 . . . no
C14 C15 H151 109.48 . . . no
H151 C15 H152 109.40 . . . no
H151 C15 H153 109.49 . . . no
C14 C15 H153 109.49 . . . no
H152 C15 H153 109.54 . . . no
C14 C16 H163 109.43 . . . no
H161 C16 H162 109.48 . . . no
C14 C16 H161 109.49 . . . no
C14 C16 H162 109.56 . . . no
H161 C16 H163 109.46 . . . no
H162 C16 H163 109.40 . . . no
H171 C17 H173 109.50 . . . no
C14 C17 H171 109.43 . . . no
C14 C17 H172 109.41 . . . no
C14 C17 H173 109.48 . . . no
H171 C17 H172 109.51 . . . no
H172 C17 H173 109.51 . . . no
H192 C19 H193 109.45 . . . no
H191 C19 H193 109.50 . . . no
C18 C19 H191 109.45 . . . no
C18 C19 H192 109.38 . . . no
H191 C19 H192 109.58 . . . no
C18 C19 H193 109.48 . . . no
C18 C20 H203 109.50 . . . no
H201 C20 H202 109.36 . . . no
C18 C20 H202 109.44 . . . no
C18 C20 H201 109.55 . . . no
H201 C20 H203 109.46 . . . no
H202 C20 H203 109.52 . . . no
H211 C21 H213 109.48 . . . no
C18 C21 H211 109.45 . . . no
C18 C21 H212 109.42 . . . no
C18 C21 H213 109.53 . . . no
H211 C21 H212 109.46 . . . no
H212 C21 H213 109.49 . . . no
N3 C22 H22 117.84 . . . no
C23 C22 H22 117.97 . . . no
C24 C23 H23 119.61 . . . no
C22 C23 H23 119.49 . . . no
C24 C25 H25 119.98 . . . no
C26 C25 H25 120.10 . . . no
N3 C26 H26 117.31 . . . no
C25 C26 H26 117.27 . . . no
C31 C30 H30 120.71 . . . no
C29 C30 H30 120.75 . . . no
C30 C31 H31 119.38 . . . no
C32 C31 H31 119.28 . . . no
C33 C32 H32 119.88 . . . no
C31 C32 H32 119.74 . . . no
C32 C33 H33 119.23 . . . no
C34 C33 H33 119.19 . . . no
C29 C34 H34 120.03 . . . no
C33 C34 H34 120.00 . . . no
C35 C36 H36 118.42 . . . no
C37 C36 H36 118.35 . . . no
C36 C37 H37 121.09 . . . no
C38 C37 H37 121.09 . . . no
C37 C38 H38 120.05 . . . no
C39 C38 H38 120.03 . . . no
C40 C39 H39 119.84 . . . no
C38 C39 H39 119.81 . . . no
C35 C40 H40 119.68 . . . no
C39 C40 H40 119.59 . . . no
P1 C41 H412 109.97 . . . no
P1 C41 H411 109.98 . . . no
C42 C41 H412 109.99 . . . no
H411 C41 H412 108.31 . . . no
C42 C41 H411 109.99 . . . no
C41 C42 H422 110.47 . . . no
H421 C42 H422 108.68 . . . no
P2 C42 H421 110.48 . . . no
P2 C42 H422 110.42 . . . no
C41 C42 H421 110.48 . . . no
C43 C44 H44 119.99 . . . no
C45 C44 H44 119.86 . . . no
C44 C45 H45 118.92 . . . no
C46 C45 H45 118.80 . . . no
C47 C46 H46 120.57 . . . no
C45 C46 H46 120.68 . . . no
C46 C47 H47 120.18 . . . no
C48 C47 H47 120.21 . . . no
C47 C48 H48 119.89 . . . no
C43 C48 H48 119.98 . . . no
C51 C50 H50 121.23 . . . no
C49 C50 H50 121.29 . . . no
C52 C51 H51 118.64 . . . no
C50 C51 H51 118.62 . . . no
C51 C52 H52 120.49 . . . no
C53 C52 H52 120.35 . . . no
C52 C53 H53 119.92 . . . no
C54 C53 H53 119.91 . . . no
C53 C54 H54 120.60 . . . no
C49 C54 H54 120.67 . . . no
C55 C56 H56 120.07 . . . no
C57 C56 H56 119.99 . . . no
C58 C57 H57 119.99 . . . no
C56 C57 H57 120.01 . . . no
C59 C58 H58 120.22 . . . no
C57 C58 H58 120.39 . . . no
C58 C59 H59 118.93 . . . no
C60 C59 H59 118.99 . . . no
C59 C60 H60 120.41 . . . no
C55 C60 H60 120.29 . . . no
C63 C62 H62 119.69 . . . no
C61 C62 H62 119.57 . . . no
C62 C63 H63 120.14 . . . no
C64 C63 H63 120.01 . . . no
C63 C64 H64 120.23 . . . no
C65 C64 H64 120.04 . . . no
C66 C65 H65 119.78 . . . no
C64 C65 H65 119.69 . . . no
C61 C66 H66 119.34 . . . no
C65 C66 H66 119.36 . . . no
P3 C67 H671 110.05 . . . no
P3 C67 H672 110.06 . . . no
H671 C67 H672 108.40 . . . no
C68 C67 H672 110.09 . . . no
C68 C67 H671 110.12 . . . no
C67 C68 H681 110.59 . . . no
P4 C68 H682 110.62 . . . no
P4 C68 H681 110.70 . . . no
C67 C68 H682 110.54 . . . no
H681 C68 H682 108.75 . . . no
C69 C70 H70 120.31 . . . no
C71 C70 H70 120.34 . . . no
C72 C71 H71 120.45 . . . no
C70 C71 H71 120.31 . . . no
C71 C72 H72 120.18 . . . no
C73 C72 H72 120.07 . . . no
C72 C73 H73 119.76 . . . no
C74 C73 H73 119.62 . . . no
C73 C74 H74 119.07 . . . no
C69 C74 H74 119.08 . . . no
C75 C76 H76 119.64 . . . no
C77 C76 H76 119.54 . . . no
C76 C77 H77 120.01 . . . no
C78 C77 H77 119.92 . . . no
C79 C78 H78 119.98 . . . no
C77 C78 H78 120.03 . . . no
C78 C79 H79 119.23 . . . no
C80 C79 H79 119.26 . . . no
C79 C80 H80 120.46 . . . no
C75 C80 H80 120.42 . . . no
S C81 F1 113.5(5) . . . yes
S C81 F2 111.1(5) . . . yes
S C81 F3 110.8(6) . . . yes
F1 C81 F2 109.6(7) . . . yes
F1 C81 F3 107.1(7) . . . yes
F2 C81 F3 104.3(7) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re N1 2.156(8) . . yes
Re N2 2.192(5) . . yes
Re N3 2.181(5) . . yes
Re C1 1.925(5) . . yes
Re C2 1.973(9) . . yes
Re C3 1.851(9) . . yes
Ru P1 2.3496(16) . . yes
Ru P2 2.3227(17) . . yes
Ru P3 2.3309(16) . . yes
Ru P4 2.3306(18) . . yes
Ru C28 2.004(5) . . yes
Ru H 1.65(5) . . no
S C81 1.838(7) . . yes
S O6 1.409(7) . . yes
S O4 1.424(9) . . yes
S O5 1.424(9) . . yes
P1 C41 1.862(6) . . yes
P1 C29 1.822(5) . . yes
P1 C35 1.839(7) . . yes
P2 C43 1.861(7) . . yes
P2 C49 1.833(7) . . yes
P2 C42 1.848(7) . . yes
P3 C61 1.846(6) . . yes
P3 C67 1.851(7) . . yes
P3 C55 1.843(8) . . yes
P4 C75 1.840(6) . . yes
P4 C68 1.838(7) . . yes
P4 C69 1.835(7) . . yes
F1 C81 1.301(9) . . yes
F2 C81 1.319(10) . . yes
F3 C81 1.290(11) . . yes
O1 C1 1.141(6) . . yes
O2 C2 1.099(12) . . yes
O3 C3 1.222(11) . . yes
N1 C4 1.371(11) . . yes
N1 C8 1.336(10) . . yes
N2 C13 1.337(9) . . yes
N2 C9 1.339(9) . . yes
N3 C22 1.368(9) . . yes
N3 C26 1.335(10) . . yes
C4 C5 1.379(11) . . no
C5 C6 1.371(10) . . no
C6 C7 1.389(10) . . no
C6 C14 1.527(10) . . no
C7 C8 1.383(10) . . no
C8 C9 1.494(10) . . no
C9 C10 1.373(10) . . no
C10 C11 1.392(10) . . no
C11 C12 1.393(10) . . no
C11 C18 1.546(10) . . no
C12 C13 1.366(10) . . no
C14 C17 1.502(13) . . no
C14 C16 1.532(13) . . no
C14 C15 1.537(13) . . no
C18 C20 1.527(11) . . no
C18 C21 1.494(11) . . no
C18 C19 1.523(12) . . no
C22 C23 1.356(9) . . no
C23 C24 1.428(10) . . no
C24 C25 1.390(11) . . no
C24 C27 1.393(9) . . no
C25 C26 1.391(10) . . no
C27 C28 1.298(9) . . no
C29 C34 1.405(9) . . no
C29 C30 1.399(9) . . no
C30 C31 1.411(10) . . no
C31 C32 1.350(13) . . no
C32 C33 1.329(12) . . no
C33 C34 1.385(11) . . no
C35 C40 1.375(10) . . no
C35 C36 1.392(12) . . no
C36 C37 1.377(12) . . no
C37 C38 1.411(11) . . no
C38 C39 1.379(11) . . no
C39 C40 1.400(11) . . no
C41 C42 1.503(9) . . no
C43 C48 1.404(10) . . no
C43 C44 1.352(10) . . no
C44 C45 1.393(10) . . no
C45 C46 1.337(13) . . no
C46 C47 1.404(12) . . no
C47 C48 1.388(11) . . no
C49 C54 1.366(10) . . no
C49 C50 1.400(10) . . no
C50 C51 1.410(13) . . no
C51 C52 1.335(16) . . no
C52 C53 1.401(15) . . no
C53 C54 1.418(13) . . no
C55 C56 1.399(11) . . no
C55 C60 1.395(12) . . no
C56 C57 1.372(11) . . no
C57 C58 1.401(14) . . no
C58 C59 1.349(16) . . no
C59 C60 1.371(13) . . no
C61 C62 1.415(9) . . no
C61 C66 1.384(9) . . no
C62 C63 1.375(13) . . no
C63 C64 1.418(14) . . no
C64 C65 1.350(13) . . no
C65 C66 1.400(10) . . no
C67 C68 1.550(9) . . no
C69 C70 1.401(9) . . no
C69 C74 1.363(10) . . no
C70 C71 1.407(11) . . no
C71 C72 1.416(12) . . no
C72 C73 1.350(14) . . no
C73 C74 1.379(11) . . no
C75 C80 1.396(9) . . no
C75 C76 1.404(9) . . no
C76 C77 1.400(12) . . no
C77 C78 1.371(12) . . no
C78 C79 1.361(11) . . no
C79 C80 1.414(10) . . no
C4 H4 0.9497 . . no
C5 H5 0.9492 . . no
C7 H7 0.9501 . . no
C10 H10 0.9492 . . no
C12 H12 0.9514 . . no
C13 H13 0.9508 . . no
C15 H151 0.9801 . . no
C15 H152 0.9807 . . no
C15 H153 0.9796 . . no
C16 H161 0.9795 . . no
C16 H162 0.9801 . . no
C16 H163 0.9811 . . no
C17 H171 0.9796 . . no
C17 H172 0.9801 . . no
C17 H173 0.9792 . . no
C19 H191 0.9800 . . no
C19 H193 0.9797 . . no
C19 H192 0.9797 . . no
C20 H202 0.9809 . . no
C20 H201 0.9798 . . no
C20 H203 0.9805 . . no
C21 H212 0.9797 . . no
C21 H211 0.9801 . . no
C21 H213 0.9794 . . no
C22 H22 0.9499 . . no
C23 H23 0.9498 . . no
C25 H25 0.9504 . . no
C26 H26 0.9506 . . no
C30 H30 0.9497 . . no
C31 H31 0.9510 . . no
C32 H32 0.9496 . . no
C33 H33 0.9497 . . no
C34 H34 0.9501 . . no
C36 H36 0.9492 . . no
C37 H37 0.9498 . . no
C38 H38 0.9506 . . no
C39 H39 0.9493 . . no
C40 H40 0.9498 . . no
C41 H411 0.9898 . . no
C41 H412 0.9905 . . no
C42 H421 0.9895 . . no
C42 H422 0.9893 . . no
C44 H44 0.9500 . . no
C45 H45 0.9504 . . no
C46 H46 0.9511 . . no
C47 H47 0.9500 . . no
C48 H48 0.9494 . . no
C50 H50 0.9487 . . no
C51 H51 0.9493 . . no
C52 H52 0.9492 . . no
C53 H53 0.9501 . . no
C54 H54 0.9511 . . no
C56 H56 0.9504 . . no
C57 H57 0.9499 . . no
C58 H58 0.9496 . . no
C59 H59 0.9498 . . no
C60 H60 0.9509 . . no
C62 H62 0.9494 . . no
C63 H63 0.9499 . . no
C64 H64 0.9492 . . no
C65 H65 0.9509 . . no
C66 H66 0.9495 . . no
C67 H672 0.9897 . . no
C67 H671 0.9895 . . no
C68 H681 0.9894 . . no
C68 H682 0.9901 . . no
C70 H70 0.9493 . . no
C71 H71 0.9494 . . no
C72 H72 0.9503 . . no
C73 H73 0.9500 . . no
C74 H74 0.9490 . . no
C76 H76 0.9499 . . no
C77 H77 0.9507 . . no
C78 H78 0.9489 . . no
C79 H79 0.9500 . . no
C80 H80 0.9496 . . no
