#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:33:56 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179335 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/32/4323285.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_4323285
loop_
_publ_author_name
'Hans-Jürgen Haupt'
'Meinhard Schwefer'
'Hans Egold'
'Ulrich Flörke'
_publ_contact_author
;
Dr Ulrich Flörke
Anorganische und Analytische Chemie
Universität-GH Paderborn
Warburgerstr. 100
D-33098 Paderborn, FRG
;
_publ_contact_author_email       floe@mvaxac.uni-paderborn.de
_publ_contact_author_fax         '49 5251 60 3423'
_publ_contact_author_phone       '49 5251 60 2496'
_publ_section_title
;
 Stepwise Synthesis of the Functionalized Metallatetrahedron
 Re₂(AuPPh₃)₂(μ-PCy₂)(CO)₇X (X = Cl, Br, I)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              184
_journal_page_last               188
_journal_paper_doi               10.1021/ic9606690
_journal_volume                  36
_journal_year                    1997
_chemical_formula_structural     '[C26 H28 O8 P Re2][Li]*2 THF * H2O'
_chemical_formula_sum            'C34 H46 Li O11 P Re2'
_chemical_formula_weight         1041.02
_chemical_name_systematic
; 
 lithium-μ-dicyclohexylphosphido-P,P-heptacarbonyl-dirhenium-benzoylate
 water bis-tetrahydrofurane solvate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                98.010(10)
_cell_angle_beta                 89.940(10)
_cell_angle_gamma                112.220(10)
_cell_formula_units_Z            2
_cell_length_a                   10.536(2)
_cell_length_b                   11.433(2)
_cell_length_c                   19.125(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     2108.5(7)
_computing_structure_refinement  'SHELXTL V5'
_computing_structure_solution    'SHELXTL V5'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9800
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        7
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.823
_exptl_absorpt_correction_T_max  0.597
_exptl_absorpt_correction_T_min  0.171
_exptl_absorpt_correction_type   'empirical via psi-scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       prism
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.360
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         9531
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_obs          0.0537
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0972P)²+3.9949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1705
_refine_ls_wR_factor_obs         0.1401
_reflns_number_observed          6374
_reflns_number_total             9535
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9606690_1.cif
_cod_data_source_block           Li[2]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0972P)^2^+3.9949P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0972P)^2^+3.9949P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2108.5(6)
_cod_database_code               4323285
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Li1 Li 0.3019(18) -0.0513(18) 0.1236(12) 0.071(5) Uani 1 d . .
Re1 Re 0.05356(4) 0.13399(3) 0.33060(2) 0.04974(13) Uani 1 d . .
Re2 Re 0.08389(4) 0.24618(4) 0.18639(2) 0.04888(13) Uani 1 d . .
P1 P 0.1991(2) 0.3461(2) 0.30299(14) 0.0464(5) Uani 1 d . .
C1 C 0.0884(14) 0.1637(13) 0.4317(8) 0.082(4) Uani 1 d . .
O1 O 0.1099(13) 0.1834(13) 0.4916(5) 0.118(4) Uani 1 d . .
C2 C -0.0681(12) -0.0474(12) 0.3245(7) 0.069(3) Uani 1 d . .
O2 O -0.1335(10) -0.1523(8) 0.3208(6) 0.100(3) Uani 1 d . .
C3 C 0.2141(11) 0.0814(10) 0.3209(6) 0.061(3) Uani 1 d . .
O3 O 0.2996(9) 0.0461(9) 0.3212(5) 0.083(3) Uani 1 d . .
C4 C -0.1042(12) 0.1850(11) 0.3459(7) 0.067(3) Uani 1 d . .
O4 O -0.1978(9) 0.2122(10) 0.3581(6) 0.096(3) Uani 1 d . .
C5 C 0.1602(13) 0.3869(13) 0.1336(6) 0.070(3) Uani 1 d . .
O5 O 0.2070(11) 0.4780(9) 0.1086(5) 0.100(3) Uani 1 d . .
C6 C -0.0268(12) 0.1276(12) 0.1067(7) 0.071(3) Uani 1 d . .
O6 O -0.0938(11) 0.0598(10) 0.0589(6) 0.106(3) Uani 1 d . .
C7 C -0.0713(11) 0.2983(11) 0.2062(7) 0.066(3) Uani 1 d . .
O7 O -0.1623(10) 0.3289(11) 0.2127(6) 0.103(3) Uani 1 d . .
C8 C 0.2457(9) 0.1779(9) 0.1552(6) 0.050(2) Uani 1 d . .
O8 O 0.2555(8) 0.0814(7) 0.1743(4) 0.066(2) Uani 1 d . .
C9 C 0.3549(10) 0.2391(10) 0.1066(5) 0.057(2) Uani 1 d D .
C10 C 0.4922(11) 0.2679(10) 0.1246(6) 0.065(3) Uani 1 d D .
H10 H 0.5147(11) 0.2485(10) 0.1674(6) 0.078 Uiso 1 calc R .
C11 C 0.5932(14) 0.3220(13) 0.0833(9) 0.093(4) Uani 1 d D .
H11 H 0.6845(14) 0.3424(13) 0.0972(9) 0.112 Uiso 1 calc R .
C12 C 0.5565(15) 0.3475(15) 0.0176(9) 0.115(6) Uani 1 d D .
H12 H 0.6246(15) 0.3837(15) -0.0128(9) 0.138 Uiso 1 calc R .
C13 C 0.4234(16) 0.3199(15) -0.0017(8) 0.096(5) Uani 1 d D .
H13 H 0.4006(16) 0.3361(15) -0.0453(8) 0.115 Uiso 1 calc R .
C14 C 0.3231(14) 0.2687(13) 0.0426(6) 0.078(3) Uani 1 d D .
H14 H 0.2324(14) 0.2533(13) 0.0299(6) 0.094 Uiso 1 calc R .
C21 C 0.3868(9) 0.3817(9) 0.3138(6) 0.059(3) Uani 1 d D .
H21 H 0.4016(9) 0.3090(9) 0.2868(6) 0.071 Uiso 1 calc R .
C22 C 0.4322(12) 0.3879(13) 0.3900(7) 0.078(4) Uani 1 d D .
H22A H 0.3775(12) 0.3096(13) 0.4076(7) 0.094 Uiso 1 calc R .
H22B H 0.4202(12) 0.4588(13) 0.4195(7) 0.094 Uiso 1 calc R .
C23 C 0.5891(14) 0.4067(17) 0.3920(9) 0.112(6) Uani 1 d D .
H23A H 0.6205(14) 0.4144(17) 0.4407(9) 0.134 Uiso 1 calc R .
H23B H 0.5975(14) 0.3311(17) 0.3660(9) 0.134 Uiso 1 calc R .
C24 C 0.6790(14) 0.5195(16) 0.3620(9) 0.113(6) Uani 1 d D .
H24A H 0.6800(14) 0.5964(16) 0.3912(9) 0.135 Uiso 1 calc R .
H24B H 0.7720(14) 0.5219(16) 0.3622(9) 0.135 Uiso 1 calc R .
C25 C 0.6324(12) 0.5169(14) 0.2902(9) 0.095(5) Uani 1 d D .
H25A H 0.6455(12) 0.4476(14) 0.2596(9) 0.114 Uiso 1 calc R .
H25B H 0.6879(12) 0.5963(14) 0.2738(9) 0.114 Uiso 1 calc R .
C26 C 0.4781(11) 0.4985(11) 0.2842(8) 0.080(4) Uani 1 d D .
H26A H 0.4670(11) 0.5733(11) 0.3097(8) 0.096 Uiso 1 calc R .
H26B H 0.4501(11) 0.4908(11) 0.2350(8) 0.096 Uiso 1 calc R .
C31 C 0.1675(16) 0.4872(11) 0.3463(6) 0.084(4) Uani 1 d D .
H31 H 0.0674(16) 0.4452(11) 0.3389(6) 0.101 Uiso 1 calc R .
C32 C 0.1788(19) 0.5854(12) 0.2995(8) 0.107(5) Uani 1 d D .
H32A H 0.1227(19) 0.5436(12) 0.2562(8) 0.128 Uiso 1 calc R .
H32B H 0.2734(19) 0.6240(12) 0.2870(8) 0.128 Uiso 1 calc R .
C33 C 0.1329(30) 0.6908(18) 0.3352(13) 0.172(11) Uani 1 d D .
H33A H 0.1921(30) 0.7695(18) 0.3194(13) 0.206 Uiso 1 calc R .
H33B H 0.0413(30) 0.6714(18) 0.3153(13) 0.206 Uiso 1 calc R .
C34 C 0.1282(26) 0.7184(20) 0.4073(11) 0.163(11) Uani 1 d D .
H34A H 0.0510(26) 0.7438(20) 0.4164(11) 0.195 Uiso 1 calc R .
H34B H 0.2108(26) 0.7919(20) 0.4244(11) 0.195 Uiso 1 calc R .
C35 C 0.1167(23) 0.6208(15) 0.4478(10) 0.137(8) Uani 1 d D .
H35A H 0.0206(23) 0.5818(15) 0.4578(10) 0.165 Uiso 1 calc R .
H35B H 0.1667(23) 0.6624(15) 0.4928(10) 0.165 Uiso 1 calc R .
C36 C 0.1646(24) 0.5089(17) 0.4203(8) 0.132(7) Uani 1 d D .
H36A H 0.2557(24) 0.5287(17) 0.4410(8) 0.158 Uiso 1 calc R .
H36B H 0.1030(24) 0.4312(17) 0.4361(8) 0.158 Uiso 1 calc R .
O101 O 0.1237(9) -0.1980(9) 0.1141(6) 0.095(3) Uani 1 d PDU 1
C102 C 0.0190(28) -0.2095(32) 0.1637(15) 0.142(11) Uani 0.71(3) d PDU 1
H10A H -0.0185(28) -0.1443(32) 0.1621(15) 0.171 Uiso 0.71(3) d PR 1
H10B H 0.0585(28) -0.1983(32) 0.2111(15) 0.171 Uiso 0.71(3) d PR 1
C103 C -0.0832(32) -0.3265(32) 0.1531(18) 0.163(15) Uani 0.71(3) d PDU 1
H10C H -0.0819(32) -0.3789(32) 0.1886(18) 0.195 Uiso 0.71(3) d PR 1
H10D H -0.1719(32) -0.3191(32) 0.1518(18) 0.195 Uiso 0.71(3) d PR 1
C104 C -0.0502(24) -0.3845(24) 0.0785(17) 0.111(8) Uani 0.71(3) d PDU 1
H10E H -0.1189(24) -0.3903(24) 0.0430(17) 0.133 Uiso 0.71(3) d PR 1
H10F H -0.0510(24) -0.4693(24) 0.0799(17) 0.133 Uiso 0.71(3) d PR 1
C105 C 0.0782(17) -0.3072(15) 0.0608(12) 0.088(6) Uani 0.71(3) d PDU 1
H10G H 0.1411(17) -0.3513(15) 0.0580(12) 0.106 Uiso 0.71(3) d PR 1
H10H H 0.0730(17) -0.2804(15) 0.0153(12) 0.106 Uiso 0.71(3) d PR 1
C112 C -0.0096(30) -0.1947(45) 0.1290(30) 0.076(12) Uani 0.29(3) d PDU 2
H11A H -0.0274(30) -0.1349(45) 0.1030(30) 0.091 Uiso 0.29(3) d PR 2
H11B H -0.0069(30) -0.1639(45) 0.1791(30) 0.091 Uiso 0.29(3) d PR 2
C113 C -0.1067(51) -0.3169(44) 0.1180(26) 0.075(10) Uani 0.29(3) d PDU 2
H11C H -0.1581(51) -0.3408(44) 0.1593(26) 0.090 Uiso 0.29(3) d PR 2
H11D H -0.1691(51) -0.3170(44) 0.0807(26) 0.090 Uiso 0.29(3) d PR 2
C114 C -0.0470(61) -0.4244(49) 0.0986(56) 0.122(13) Uani 0.29(3) d PDU 2
H11E H -0.0630(61) -0.4531(49) 0.0481(56) 0.146 Uiso 0.29(3) d PR 2
H11F H -0.0795(61) -0.4982(49) 0.1231(56) 0.146 Uiso 0.29(3) d PR 2
C115 C 0.0815(74) -0.3319(30) 0.1174(60) 0.167(36) Uiso 0.29(3) d PD 2
H11G H 0.1070(74) -0.3497(30) 0.1623(60) 0.201 Uiso 0.29(3) d PR 2
H11H H 0.1366(74) -0.3552(30) 0.0817(60) 0.201 Uiso 0.29(3) d PR 2
O201 O 0.4457(9) -0.0854(9) 0.1666(6) 0.095(3) Uani 1 d PD 3
C202 C 0.5894(21) -0.0228(29) 0.1574(21) 0.074(10) Uiso 0.41(3) d PD 3
H20A H 0.6216(21) 0.0584(29) 0.1886(21) 0.088 Uiso 0.41(3) d PR 3
H20B H 0.6070(21) -0.0065(29) 0.1092(21) 0.088 Uiso 0.41(3) d PR 3
C203 C 0.6577(39) -0.0922(37) 0.1840(25) 0.093(12) Uiso 0.41(3) d PD 3
H20C H 0.7483(39) -0.0692(37) 0.1655(25) 0.112 Uiso 0.41(3) d PR 3
H20D H 0.6649(39) -0.0893(37) 0.2349(25) 0.112 Uiso 0.41(3) d PR 3
C204 C 0.5642(71) -0.2080(141) 0.1275(74) 0.656(178) Uiso 0.41(3) d PD 3
H20E H 0.5669(71) -0.2765(141) 0.1514(74) 0.787 Uiso 0.41(3) d PR 3
H20F H 0.5847(71) -0.2237(141) 0.0784(74) 0.787 Uiso 0.41(3) d PR 3
C205 C 0.4464(65) -0.2107(31) 0.1597(42) 0.157(23) Uiso 0.41(3) d PD 3
H20G H 0.3944(65) -0.2446(31) 0.1146(42) 0.188 Uiso 0.41(3) d PR 3
H20H H 0.3952(65) -0.2611(31) 0.1946(42) 0.188 Uiso 0.41(3) d PR 3
C212 C 0.5681(28) 0.0070(26) 0.2021(22) 0.132(12) Uiso 0.59(3) d PD 4
H21A H 0.5464(28) 0.0495(26) 0.2452(22) 0.158 Uiso 0.59(3) d PR 4
H21B H 0.6109(28) 0.0703(26) 0.1714(22) 0.158 Uiso 0.59(3) d PR 4
C213 C 0.6640(34) -0.0406(32) 0.2204(25) 0.149(15) Uiso 0.59(3) d PD 4
H21C H 0.7334(34) -0.0301(32) 0.1858(25) 0.179 Uiso 0.59(3) d PR 4
H21D H 0.7089(34) -0.0048(32) 0.2670(25) 0.179 Uiso 0.59(3) d PR 4
C214 C 0.5640(23) -0.1839(24) 0.2146(17) 0.103(10) Uiso 0.59(3) d PD 4
H21E H 0.5725(23) -0.2139(24) 0.2587(17) 0.124 Uiso 0.59(3) d PR 4
H21F H 0.5862(23) -0.2365(24) 0.1762(17) 0.124 Uiso 0.59(3) d PR 4
C215 C 0.4321(23) -0.1836(23) 0.2060(16) 0.091(8) Uiso 0.59(3) d PD 4
H21G H 0.3742(23) -0.2640(23) 0.1781(16) 0.109 Uiso 0.59(3) d PR 4
H21H H 0.3912(23) -0.1744(23) 0.2508(16) 0.109 Uiso 0.59(3) d PR 4
WA O 0.3523(10) -0.0351(10) 0.0242(5) 0.102(3) Uani 1 d . 4
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'
Li Li -0.0003 0.0001 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Li1 O201 116.0(12) . . ?
O8 Li1 O101 101.9(10) . . ?
O8 Li1 WA 116.9(10) . . ?
O201 Li1 WA 105.0(10) . . ?
C1 Re1 C4 88.3(5) . . ?
C1 Re1 C2 95.8(6) . . ?
C4 Re1 C2 90.6(5) . . ?
C1 Re1 C3 88.5(5) . . ?
C4 Re1 C3 176.8(5) . . ?
C2 Re1 C3 89.0(5) . . ?
C1 Re1 P1 99.6(4) . . ?
C4 Re1 P1 91.9(3) . . ?
C2 Re1 P1 164.4(4) . . ?
C3 Re1 P1 89.4(3) . . ?
C1 Re1 Re2 148.7(4) . . ?
C4 Re1 Re2 87.0(3) . . ?
C2 Re1 Re2 115.1(4) . . ?
C3 Re1 Re2 96.1(3) . . ?
P1 Re1 Re2 49.68(6) . . ?
C5 Re2 C6 94.7(5) . . ?
C5 Re2 C7 88.9(5) . . ?
C6 Re2 C7 87.8(5) . . ?
C5 Re2 C8 90.8(4) . . ?
C6 Re2 C8 86.9(4) . . ?
C7 Re2 C8 174.7(4) . . ?
C5 Re2 P1 100.5(4) . . ?
C6 Re2 P1 164.8(3) . . ?
C7 Re2 P1 93.3(4) . . ?
C8 Re2 P1 92.0(3) . . ?
C5 Re2 Re1 150.4(4) . . ?
C6 Re2 Re1 114.8(3) . . ?
C7 Re2 Re1 90.8(3) . . ?
C8 Re2 Re1 92.1(3) . . ?
P1 Re2 Re1 50.00(6) . . ?
C31 P1 C21 108.2(6) . . ?
C31 P1 Re2 116.9(5) . . ?
C21 P1 Re2 117.8(4) . . ?
C31 P1 Re1 118.5(4) . . ?
C21 P1 Re1 113.3(3) . . ?
Re2 P1 Re1 80.32(7) . . ?
O1 C1 Re1 178.9(13) . . ?
O2 C2 Re1 177.4(11) . . ?
O3 C3 Re1 173.0(10) . . ?
O4 C4 Re1 176.4(11) . . ?
O5 C5 Re2 173.2(11) . . ?
O6 C6 Re2 178.1(12) . . ?
O7 C7 Re2 175.1(12) . . ?
O8 C8 C9 112.5(8) . . ?
O8 C8 Re2 123.7(7) . . ?
C9 C8 Re2 123.7(7) . . ?
C8 O8 Li1 131.1(10) . . ?
C10 C9 C14 117.8(10) . . ?
C10 C9 C8 120.5(9) . . ?
C14 C9 C8 121.7(10) . . ?
C11 C10 C9 123.0(12) . . ?
C10 C11 C12 117.6(13) . . ?
C13 C12 C11 120.8(13) . . ?
C12 C13 C14 120.1(14) . . ?
C13 C14 C9 120.6(13) . . ?
C26 C21 C22 110.5(10) . . ?
C26 C21 P1 114.7(7) . . ?
C22 C21 P1 112.1(8) . . ?
C21 C22 C23 107.8(11) . . ?
C24 C23 C22 113.9(13) . . ?
C25 C24 C23 111.3(13) . . ?
C24 C25 C26 112.4(12) . . ?
C21 C26 C25 111.9(11) . . ?
C36 C31 C32 124.0(12) . . ?
C36 C31 P1 119.6(9) . . ?
C32 C31 P1 114.9(9) . . ?
C31 C32 C33 112.4(14) . . ?
C34 C33 C32 123.3(16) . . ?
C33 C34 C35 117.4(17) . . ?
C34 C35 C36 121.7(15) . . ?
C31 C36 C35 113.2(14) . . ?
C105 O101 C102 109.3(13) . . ?
C103 C102 O101 112.2(21) . . ?
C102 C103 C104 101.5(20) . . ?
C105 C104 C103 109.6(21) . . ?
C104 C105 O101 106.0(18) . . ?
C115 O101 C112 94.5(39) . . ?
C113 C112 O101 109.2(35) . . ?
C112 C113 C114 114.6(41) . . ?
C115 C114 C113 87.7(48) . . ?
C114 C115 O101 126.3(50) . . ?
C205 O201 C202 95.5(30) . . ?
C203 C202 O201 108.1(24) . . ?
C202 C203 C204 85.6(77) . . ?
C205 C204 C203 91.9(46) . . ?
C204 C205 O201 107.7(86) . . ?
C215 O201 C212 97.4(20) . . ?
C213 C212 O201 115.0(26) . . ?
C212 C213 C214 97.2(25) . . ?
C215 C214 C213 105.3(22) . . ?
C214 C215 O201 106.2(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O8 1.90(2) . ?
Li1 O201 1.91(2) . ?
Li1 O101 1.98(2) . ?
Li1 WA 1.99(3) . ?
Re1 C1 1.926(15) . ?
Re1 C4 1.968(12) . ?
Re1 C2 1.969(12) . ?
Re1 C3 1.998(11) . ?
Re1 P1 2.461(2) . ?
Re1 Re2 3.1667(7) . ?
Re2 C5 1.931(13) . ?
Re2 C6 1.936(14) . ?
Re2 C7 1.961(11) . ?
Re2 C8 2.178(9) . ?
Re2 P1 2.449(3) . ?
P1 C31 1.853(11) . ?
P1 C21 1.867(10) . ?
C1 O1 1.14(2) . ?
C2 O2 1.127(13) . ?
C3 O3 1.118(12) . ?
C4 O4 1.156(14) . ?
C5 O5 1.142(14) . ?
C6 O6 1.152(14) . ?
C7 O7 1.139(13) . ?
C8 O8 1.250(12) . ?
C8 C9 1.499(13) . ?
C9 C10 1.388(13) . ?
C9 C14 1.389(14) . ?
C10 C11 1.332(15) . ?
C11 C12 1.42(2) . ?
C12 C13 1.36(2) . ?
C13 C14 1.36(2) . ?
C21 C26 1.506(13) . ?
C21 C22 1.517(13) . ?
C22 C23 1.58(2) . ?
C23 C24 1.47(2) . ?
C24 C25 1.45(2) . ?
C25 C26 1.561(15) . ?
C31 C36 1.40(2) . ?
C31 C32 1.502(15) . ?
C32 C33 1.54(2) . ?
C33 C34 1.38(2) . ?
C34 C35 1.41(2) . ?
C35 C36 1.57(2) . ?
O101 C105 1.42(2) . ?
O101 C102 1.43(2) . ?
C102 C103 1.35(2) . ?
C103 C104 1.58(3) . ?
C104 C105 1.38(2) . ?
O101 C115 1.43(2) . ?
O101 C112 1.45(2) . ?
C112 C113 1.37(2) . ?
C113 C114 1.58(3) . ?
C114 C115 1.38(3) . ?
O201 C205 1.42(2) . ?
O201 C202 1.43(2) . ?
C202 C203 1.40(2) . ?
C203 C204 1.58(4) . ?
C204 C205 1.38(3) . ?
O201 C215 1.40(2) . ?
O201 C212 1.42(2) . ?
C212 C213 1.38(2) . ?
C213 C214 1.57(3) . ?
C214 C215 1.40(2) . ?
