#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:54:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179430 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/27/4332725.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332725
loop_
_publ_author_name
'Poplaukhin, Pavel V.'
'Chen, Xuenian'
'Meyers, Edward A.'
'Shore, Sheldon G.'
_publ_section_title
;
 Lanthanide−Transition Metal Carbonyl Complexes: 
 Condensation of Solvent-Separated Ion-Pair Compounds into Extended
 Structures
;
_journal_issue                   25
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10115
_journal_page_last               10125
_journal_paper_doi               10.1021/ic060756k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C24 H48 O6 Yb, 2(C5 O5 Re)'
_chemical_formula_sum            'C34 H48 O16 Re2 Yb'
_chemical_formula_weight         1258.16
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                94.585(10)
_cell_angle_beta                 92.613(10)
_cell_angle_gamma                92.898(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0421(10)
_cell_length_b                   10.7667(10)
_cell_length_c                   19.7414(10)
_cell_measurement_temperature    200(2)
_cell_volume                     2122.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14382
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    7.939
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL SCALEPACK (OTWINOWSKI & MINOR, 1997)'
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.806
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7456
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0656P)²+12.1884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                5788
_reflns_number_total             7456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060756ksup1.cif
_cod_data_source_block           p2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4332725
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O16 O 0.4136(7) 0.3721(7) 0.5830(4) 0.0522(19) Uani 1 1 d . . .
C61 C 0.339(3) 0.418(2) 0.6374(15) 0.038(8) Uiso 0.46(4) 1 d PD A 1
H61A H 0.2757 0.4788 0.6215 0.045 Uiso 0.46(4) 1 calc PR A 1
H61B H 0.3987 0.4608 0.6741 0.045 Uiso 0.46(4) 1 calc PR A 1
C62 C 0.262(3) 0.308(2) 0.6636(18) 0.056(10) Uiso 0.46(4) 1 d PD A 1
H62A H 0.1831 0.2786 0.6336 0.068 Uiso 0.46(4) 1 calc PR A 1
H62B H 0.2350 0.3259 0.7108 0.068 Uiso 0.46(4) 1 calc PR A 1
C63 C 0.377(3) 0.215(3) 0.6590(18) 0.068(10) Uiso 0.46(4) 1 d PD A 1
H63A H 0.4311 0.2212 0.7024 0.081 Uiso 0.46(4) 1 calc PR A 1
H63B H 0.3396 0.1286 0.6495 0.081 Uiso 0.46(4) 1 calc PR A 1
C64 C 0.463(4) 0.252(3) 0.6015(19) 0.059(11) Uiso 0.46(4) 1 d PD A 1
H64A H 0.5582 0.2616 0.6168 0.071 Uiso 0.46(4) 1 calc PR A 1
H64B H 0.4520 0.1885 0.5622 0.071 Uiso 0.46(4) 1 calc PR A 1
C61' C 0.303(4) 0.404(3) 0.6274(16) 0.064(10) Uiso 0.54(4) 1 d PD A 2
H61C H 0.2182 0.4067 0.6002 0.077 Uiso 0.54(4) 1 calc PR A 2
H61D H 0.3228 0.4851 0.6537 0.077 Uiso 0.54(4) 1 calc PR A 2
C62' C 0.296(4) 0.297(2) 0.6749(14) 0.081(12) Uiso 0.54(4) 1 d PD A 2
H62C H 0.3656 0.3088 0.7122 0.097 Uiso 0.54(4) 1 calc PR A 2
H62D H 0.2069 0.2881 0.6942 0.097 Uiso 0.54(4) 1 calc PR A 2
C63' C 0.321(3) 0.187(2) 0.6248(14) 0.065(8) Uiso 0.54(4) 1 d PD A 2
H63C H 0.3469 0.1135 0.6485 0.078 Uiso 0.54(4) 1 calc PR A 2
H63D H 0.2419 0.1633 0.5938 0.078 Uiso 0.54(4) 1 calc PR A 2
C64' C 0.435(3) 0.240(3) 0.5872(16) 0.056(9) Uiso 0.54(4) 1 d PD A 2
H64C H 0.5215 0.2301 0.6120 0.067 Uiso 0.54(4) 1 calc PR A 2
H64D H 0.4373 0.1975 0.5411 0.067 Uiso 0.54(4) 1 calc PR A 2
Yb1 Yb 0.0000 0.0000 0.0000 0.03996(18) Uani 1 2 d S . .
O11 O -0.0925(7) -0.1692(7) -0.0765(4) 0.055(2) Uani 1 1 d . . .
C11 C -0.0380(15) -0.2917(12) -0.0857(8) 0.076(4) Uani 1 1 d . . .
H11A H 0.0584 -0.2837 -0.0939 0.091 Uiso 1 1 calc R . .
H11B H -0.0499 -0.3378 -0.0447 0.091 Uiso 1 1 calc R . .
C12 C -0.112(2) -0.3564(18) -0.1443(11) 0.127(8) Uani 1 1 d . . .
H12A H -0.1726 -0.4227 -0.1292 0.153 Uiso 1 1 calc R . .
H12B H -0.0485 -0.3963 -0.1753 0.153 Uiso 1 1 calc R . .
C13 C -0.1897(18) -0.2666(18) -0.1809(9) 0.105(6) Uani 1 1 d . . .
H13A H -0.2783 -0.3041 -0.1977 0.126 Uiso 1 1 calc R . .
H13B H -0.1413 -0.2367 -0.2196 0.126 Uiso 1 1 calc R . .
C14 C -0.2023(13) -0.1629(14) -0.1259(8) 0.076(4) Uani 1 1 d . . .
H14A H -0.1984 -0.0810 -0.1455 0.092 Uiso 1 1 calc R . .
H14B H -0.2886 -0.1734 -0.1041 0.092 Uiso 1 1 calc R . .
O12 O 0.1555(7) 0.0526(7) -0.0826(4) 0.0538(19) Uani 1 1 d D . .
C21 C 0.277(4) 0.131(5) -0.0697(18) 0.059(17) Uiso 0.29(4) 1 d PD B 1
H21A H 0.3437 0.0890 -0.0426 0.070 Uiso 0.29(4) 1 calc PR B 1
H21B H 0.2583 0.2114 -0.0449 0.070 Uiso 0.29(4) 1 calc PR B 1
C22 C 0.325(3) 0.151(4) -0.1405(15) 0.042(12) Uiso 0.29(4) 1 d PD B 1
H22A H 0.3603 0.2382 -0.1429 0.051 Uiso 0.29(4) 1 calc PR B 1
H22B H 0.3964 0.0938 -0.1526 0.051 Uiso 0.29(4) 1 calc PR B 1
C23 C 0.200(4) 0.122(5) -0.187(2) 0.058(14) Uiso 0.29(4) 1 d PD B 1
H23A H 0.2227 0.0992 -0.2349 0.070 Uiso 0.29(4) 1 calc PR B 1
H23B H 0.1405 0.1923 -0.1860 0.070 Uiso 0.29(4) 1 calc PR B 1
C24 C 0.141(8) 0.009(5) -0.1532(12) 0.05(3) Uiso 0.29(4) 1 d PD B 1
H24A H 0.0456 -0.0089 -0.1678 0.059 Uiso 0.29(4) 1 calc PR B 1
H24B H 0.1911 -0.0660 -0.1633 0.059 Uiso 0.29(4) 1 calc PR B 1
C21' C 0.256(2) 0.155(2) -0.0771(10) 0.062(8) Uiso 0.71(4) 1 d PD B 2
H21C H 0.3434 0.1264 -0.0605 0.075 Uiso 0.71(4) 1 calc PR B 2
H21D H 0.2300 0.2242 -0.0456 0.075 Uiso 0.71(4) 1 calc PR B 2
C22' C 0.264(2) 0.1945(16) -0.1493(9) 0.067(6) Uiso 0.71(4) 1 d PD B 2
H22C H 0.1971 0.2563 -0.1583 0.081 Uiso 0.71(4) 1 calc PR B 2
H22D H 0.3541 0.2315 -0.1567 0.081 Uiso 0.71(4) 1 calc PR B 2
C23' C 0.235(2) 0.0754(17) -0.1947(8) 0.057(5) Uiso 0.71(4) 1 d PD B 2
H23C H 0.3184 0.0341 -0.2052 0.068 Uiso 0.71(4) 1 calc PR B 2
H23D H 0.1874 0.0919 -0.2378 0.068 Uiso 0.71(4) 1 calc PR B 2
C24' C 0.146(4) -0.005(3) -0.1517(8) 0.061(14) Uiso 0.71(4) 1 d PD B 2
H24C H 0.0524 -0.0090 -0.1700 0.074 Uiso 0.71(4) 1 calc PR B 2
H24D H 0.1769 -0.0910 -0.1527 0.074 Uiso 0.71(4) 1 calc PR B 2
O13 O -0.1508(7) 0.1356(7) -0.0492(4) 0.057(2) Uani 1 1 d . . .
C31 C -0.1183(13) 0.2201(13) -0.0997(8) 0.075(4) Uani 1 1 d . B .
H31A H -0.1152 0.1747 -0.1452 0.090 Uiso 1 1 calc R . .
H31B H -0.0309 0.2652 -0.0880 0.090 Uiso 1 1 calc R . .
C32 C -0.2304(18) 0.3100(17) -0.0984(10) 0.106(6) Uani 1 1 d . . .
H32A H -0.2097 0.3815 -0.0642 0.127 Uiso 1 1 calc R B .
H32B H -0.2464 0.3420 -0.1436 0.127 Uiso 1 1 calc R . .
C33 C -0.3456(17) 0.234(2) -0.0800(9) 0.110(7) Uani 1 1 d . B .
H33A H -0.3905 0.1877 -0.1210 0.132 Uiso 1 1 calc R . .
H33B H -0.4109 0.2861 -0.0570 0.132 Uiso 1 1 calc R . .
C34 C -0.2906(12) 0.1462(13) -0.0337(8) 0.070(4) Uani 1 1 d . B .
H34A H -0.2980 0.1785 0.0143 0.083 Uiso 1 1 calc R . .
H34B H -0.3395 0.0637 -0.0411 0.083 Uiso 1 1 calc R . .
Yb2 Yb 0.5000 0.5000 0.5000 0.04198(18) Uani 1 2 d S . .
O14 O 0.4195(8) 0.6762(7) 0.5655(4) 0.062(2) Uani 1 1 d . . .
C41 C 0.2985(14) 0.7360(14) 0.5467(8) 0.078(4) Uani 1 1 d . A .
H41A H 0.2189 0.6807 0.5529 0.094 Uiso 1 1 calc R . .
H41B H 0.2985 0.7549 0.4984 0.094 Uiso 1 1 calc R . .
C42 C 0.296(2) 0.8515(19) 0.5913(10) 0.126(8) Uani 1 1 d . . .
H42A H 0.3178 0.9246 0.5655 0.152 Uiso 1 1 calc R A .
H42B H 0.2067 0.8602 0.6093 0.152 Uiso 1 1 calc R . .
C43 C 0.393(2) 0.8458(16) 0.6459(12) 0.130(8) Uani 1 1 d . A .
H43A H 0.3491 0.8318 0.6886 0.156 Uiso 1 1 calc R . .
H43B H 0.4491 0.9247 0.6528 0.156 Uiso 1 1 calc R . .
C44 C 0.4775(13) 0.7389(12) 0.6262(8) 0.075(4) Uani 1 1 d . A .
H44A H 0.5697 0.7702 0.6189 0.090 Uiso 1 1 calc R . .
H44B H 0.4808 0.6813 0.6627 0.090 Uiso 1 1 calc R . .
O15 O 0.7079(7) 0.5352(8) 0.5635(4) 0.065(2) Uani 1 1 d D . .
C51 C 0.760(3) 0.480(2) 0.6223(12) 0.036(8) Uiso 0.42(3) 1 d PD A 1
H51A H 0.7462 0.3878 0.6163 0.043 Uiso 0.42(3) 1 calc PR A 1
H51B H 0.7150 0.5108 0.6634 0.043 Uiso 0.42(3) 1 calc PR A 1
C52 C 0.907(3) 0.518(3) 0.6285(19) 0.062(10) Uiso 0.42(3) 1 d PD A 1
H52A H 0.9599 0.4541 0.6050 0.075 Uiso 0.42(3) 1 calc PR A 1
H52B H 0.9391 0.5306 0.6769 0.075 Uiso 0.42(3) 1 calc PR A 1
C53 C 0.918(3) 0.640(3) 0.5946(19) 0.079(13) Uiso 0.42(3) 1 d PD A 1
H53A H 0.9389 0.7118 0.6289 0.095 Uiso 0.42(3) 1 calc PR A 1
H53B H 0.9886 0.6383 0.5612 0.095 Uiso 0.42(3) 1 calc PR A 1
C54 C 0.783(3) 0.651(3) 0.560(2) 0.094(13) Uiso 0.42(3) 1 d PD A 1
H54A H 0.7370 0.7209 0.5823 0.112 Uiso 0.42(3) 1 calc PR A 1
H54B H 0.7937 0.6681 0.5115 0.112 Uiso 0.42(3) 1 calc PR A 1
C51' C 0.726(3) 0.492(3) 0.6302(11) 0.072(9) Uiso 0.58(3) 1 d PD A 2
H51C H 0.7388 0.4014 0.6279 0.086 Uiso 0.58(3) 1 calc PR A 2
H51D H 0.6488 0.5109 0.6583 0.086 Uiso 0.58(3) 1 calc PR A 2
C52' C 0.850(2) 0.567(3) 0.6572(12) 0.079(9) Uiso 0.58(3) 1 d PD A 2
H52C H 0.9010 0.5212 0.6905 0.095 Uiso 0.58(3) 1 calc PR A 2
H52D H 0.8279 0.6484 0.6797 0.095 Uiso 0.58(3) 1 calc PR A 2
C53' C 0.932(3) 0.586(4) 0.5946(13) 0.100(11) Uiso 0.58(3) 1 d PD A 2
H53C H 0.9937 0.6606 0.6021 0.119 Uiso 0.58(3) 1 calc PR A 2
H53D H 0.9826 0.5119 0.5820 0.119 Uiso 0.58(3) 1 calc PR A 2
C54' C 0.8224(19) 0.603(2) 0.5409(12) 0.065(7) Uiso 0.58(3) 1 d PD A 2
H54C H 0.8051 0.6928 0.5389 0.078 Uiso 0.58(3) 1 calc PR A 2
H54D H 0.8467 0.5688 0.4955 0.078 Uiso 0.58(3) 1 calc PR A 2
Re1 Re 0.38711(4) 0.60125(4) 0.85220(2) 0.04589(15) Uani 1 1 d . C .
C4 C 0.4291(13) 0.7793(11) 0.8584(10) 0.093(6) Uani 1 1 d D . .
O4 O 0.4526(17) 0.8862(13) 0.8734(15) 0.064(8) Uiso 0.57(6) 1 d PD C 1
O4' O 0.466(3) 0.873(3) 0.838(3) 0.098(13) Uiso 0.43(6) 1 d PD C 2
C2 C 0.4986(13) 0.4943(13) 0.7989(6) 0.061(3) Uani 1 1 d . . .
O2 O 0.5722(10) 0.4358(11) 0.7684(5) 0.093(3) Uani 1 1 d . C .
C3 C 0.2519(14) 0.6120(13) 0.7780(7) 0.068(3) Uani 1 1 d . . .
O3 O 0.1726(10) 0.6148(12) 0.7338(5) 0.099(4) Uani 1 1 d . C .
C1 C 0.5161(12) 0.6010(12) 0.9305(7) 0.059(3) Uani 1 1 d . . .
O1 O 0.5934(10) 0.6031(10) 0.9749(5) 0.090(3) Uani 1 1 d . C .
C5 C 0.2503(12) 0.5196(11) 0.9020(6) 0.050(3) Uani 1 1 d . . .
O5 O 0.1673(9) 0.4714(9) 0.9293(5) 0.076(3) Uani 1 1 d . C .
Re2 Re 0.85344(5) 0.08360(5) 0.65526(3) 0.05951(17) Uani 1 1 d D . .
C7 C 0.699(2) 0.103(3) 0.7096(13) 0.056(8) Uiso 0.44(2) 1 d PD D 1
O7 O 0.601(2) 0.097(3) 0.7378(14) 0.099(9) Uiso 0.44(2) 1 d PD D 1
C6 C 0.764(3) -0.020(3) 0.5817(13) 0.063(9) Uiso 0.44(2) 1 d PD D 1
O6 O 0.698(3) -0.080(3) 0.5405(13) 0.101(10) Uiso 0.44(2) 1 d PD D 1
C9 C 0.938(3) 0.177(3) 0.5867(12) 0.051(8) Uiso 0.44(2) 1 d PD D 1
O9 O 0.982(2) 0.233(2) 0.5440(11) 0.078(7) Uiso 0.44(2) 1 d PD D 1
C7' C 0.7191(18) 0.047(2) 0.7189(10) 0.051(6) Uiso 0.56(2) 1 d PD D 2
O7' O 0.635(2) 0.031(2) 0.7559(11) 0.107(8) Uiso 0.56(2) 1 d PD D 2
C6' C 0.715(2) 0.019(2) 0.5875(9) 0.048(6) Uiso 0.56(2) 1 d PD D 2
O6' O 0.637(2) -0.020(2) 0.5462(9) 0.089(7) Uiso 0.56(2) 1 d PD D 2
C9' C 0.962(2) 0.125(3) 0.5819(11) 0.069(8) Uiso 0.56(2) 1 d PD D 2
O9' O 1.014(2) 0.168(3) 0.5365(10) 0.101(7) Uiso 0.56(2) 1 d PD D 2
C8 C 0.9167(18) 0.2341(17) 0.7136(8) 0.088(5) Uani 1 1 d . D .
O8 O 0.9490(16) 0.3215(12) 0.7497(7) 0.125(5) Uani 1 1 d . . .
C10 C 0.9686(15) -0.0418(15) 0.6835(8) 0.077(4) Uani 1 1 d . D .
O10 O 1.0361(13) -0.1205(12) 0.6963(7) 0.118(4) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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
C61 O16 C64' 110.8(14) . .
C61 O16 C64 106.7(16) . .
C64' O16 C61' 107.3(15) . .
C64 O16 C61' 107.9(15) . .
C61 O16 Yb2 123.3(10) . .
C64' O16 Yb2 125.8(10) . .
C64 O16 Yb2 126.9(12) . .
C61' O16 Yb2 125.2(10) . .
O16 C61 C62 108(2) . .
O16 C61 H61A 110.1 . .
C62 C61 H61A 110.1 . .
O16 C61 H61B 110.1 . .
C62 C61 H61B 110.1 . .
H61A C61 H61B 108.4 . .
C61 C62 C63 97(2) . .
C61 C62 H62A 112.4 . .
C63 C62 H62A 112.4 . .
C61 C62 H62B 112.4 . .
C63 C62 H62B 112.4 . .
H62A C62 H62B 110.0 . .
C64 C63 C62 107(2) . .
C64 C63 H63A 110.3 . .
C62 C63 H63A 110.3 . .
C64 C63 H63B 110.3 . .
C62 C63 H63B 110.3 . .
H63A C63 H63B 108.5 . .
O16 C64 C63 105(2) . .
O16 C64 H64A 110.8 . .
C63 C64 H64A 110.8 . .
O16 C64 H64B 110.8 . .
C63 C64 H64B 110.8 . .
H64A C64 H64B 108.9 . .
O16 C61' C62' 104(2) . .
O16 C61' H61C 110.9 . .
C62' C61' H61C 110.9 . .
O16 C61' H61D 110.9 . .
C62' C61' H61D 110.9 . .
H61C C61' H61D 108.9 . .
C63' C62' C61' 100(2) . .
C63' C62' H62C 111.8 . .
C61' C62' H62C 111.8 . .
C63' C62' H62D 111.8 . .
C61' C62' H62D 111.8 . .
H62C C62' H62D 109.5 . .
C64' C63' C62' 101(2) . .
C64' C63' H63C 111.6 . .
C62' C63' H63C 111.6 . .
C64' C63' H63D 111.6 . .
C62' C63' H63D 111.6 . .
H63C C63' H63D 109.4 . .
O16 C64' C63' 106.8(19) . .
O16 C64' H64C 110.4 . .
C63' C64' H64C 110.4 . .
O16 C64' H64D 110.4 . .
C63' C64' H64D 110.4 . .
H64C C64' H64D 108.6 . .
O13 Yb1 O13 180.0(5) . 2
O13 Yb1 O12 88.3(3) . .
O13 Yb1 O12 91.7(3) 2 .
O13 Yb1 O12 91.7(3) . 2
O13 Yb1 O12 88.3(3) 2 2
O12 Yb1 O12 180.0(4) . 2
O13 Yb1 O11 90.3(3) . 2
O13 Yb1 O11 89.7(3) 2 2
O12 Yb1 O11 90.2(3) . 2
O12 Yb1 O11 89.8(3) 2 2
O13 Yb1 O11 89.7(3) . .
O13 Yb1 O11 90.3(3) 2 .
O12 Yb1 O11 89.8(3) . .
O12 Yb1 O11 90.2(3) 2 .
O11 Yb1 O11 180.0(4) 2 .
C14 O11 C11 108.8(9) . .
C14 O11 Yb1 125.8(7) . .
C11 O11 Yb1 125.1(7) . .
C12 C11 O11 106.1(12) . .
C12 C11 H11A 110.5 . .
O11 C11 H11A 110.5 . .
C12 C11 H11B 110.5 . .
O11 C11 H11B 110.5 . .
H11A C11 H11B 108.7 . .
C11 C12 C13 109.8(14) . .
C11 C12 H12A 109.7 . .
C13 C12 H12A 109.7 . .
C11 C12 H12B 109.7 . .
C13 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
C12 C13 C14 101.9(14) . .
C12 C13 H13A 111.4 . .
C14 C13 H13A 111.4 . .
C12 C13 H13B 111.4 . .
C14 C13 H13B 111.4 . .
H13A C13 H13B 109.3 . .
O11 C14 C13 107.3(12) . .
O11 C14 H14A 110.2 . .
C13 C14 H14A 110.2 . .
O11 C14 H14B 110.2 . .
C13 C14 H14B 110.2 . .
H14A C14 H14B 108.5 . .
C24 O12 C21 110(3) . .
C21 O12 C24' 111.4(19) . .
C24 O12 C21' 107(2) . .
C24' O12 C21' 109.5(13) . .
C24 O12 Yb1 124(2) . .
C21 O12 Yb1 126.0(15) . .
C24' O12 Yb1 122.2(11) . .
C21' O12 Yb1 127.6(9) . .
O12 C21 C22 104(2) . .
O12 C21 H21A 110.9 . .
C22 C21 H21A 110.9 . .
O12 C21 H21B 110.9 . .
C22 C21 H21B 110.9 . .
H21A C21 H21B 108.9 . .
C23 C22 C21 104(3) . .
C23 C22 H22A 111.0 . .
C21 C22 H22A 111.0 . .
C23 C22 H22B 111.0 . .
C21 C22 H22B 111.0 . .
H22A C22 H22B 109.0 . .
C22 C23 C24 99(4) . .
C22 C23 H23A 112.0 . .
C24 C23 H23A 112.0 . .
C22 C23 H23B 112.0 . .
C24 C23 H23B 112.0 . .
H23A C23 H23B 109.7 . .
O12 C24 C23 102(3) . .
O12 C24 H24A 111.4 . .
C23 C24 H24A 111.4 . .
O12 C24 H24B 111.4 . .
C23 C24 H24B 111.4 . .
H24A C24 H24B 109.3 . .
O12 C21' C22' 104.6(13) . .
O12 C21' H21C 110.8 . .
C22' C21' H21C 110.8 . .
O12 C21' H21D 110.8 . .
C22' C21' H21D 110.8 . .
H21C C21' H21D 108.9 . .
C23' C22' C21' 104.6(14) . .
C23' C22' H22C 110.8 . .
C21' C22' H22C 110.8 . .
C23' C22' H22D 110.8 . .
C21' C22' H22D 110.8 . .
H22C C22' H22D 108.9 . .
C22' C23' C24' 103.4(15) . .
C22' C23' H23C 111.1 . .
C24' C23' H23C 111.1 . .
C22' C23' H23D 111.1 . .
C24' C23' H23D 111.1 . .
H23C C23' H23D 109.0 . .
O12 C24' C23' 107.5(15) . .
O12 C24' H24C 110.2 . .
C23' C24' H24C 110.2 . .
O12 C24' H24D 110.2 . .
C23' C24' H24D 110.2 . .
H24C C24' H24D 108.5 . .
C31 O13 C34 108.8(8) . .
C31 O13 Yb1 125.3(6) . .
C34 O13 Yb1 125.9(7) . .
O13 C31 C32 104.5(11) . .
O13 C31 H31A 110.9 . .
C32 C31 H31A 110.9 . .
O13 C31 H31B 110.9 . .
C32 C31 H31B 110.9 . .
H31A C31 H31B 108.9 . .
C33 C32 C31 103.5(13) . .
C33 C32 H32A 111.1 . .
C31 C32 H32A 111.1 . .
C33 C32 H32B 111.1 . .
C31 C32 H32B 111.1 . .
H32A C32 H32B 109.0 . .
C32 C33 C34 105.1(12) . .
C32 C33 H33A 110.7 . .
C34 C33 H33A 110.7 . .
C32 C33 H33B 110.7 . .
C34 C33 H33B 110.7 . .
H33A C33 H33B 108.8 . .
O13 C34 C33 106.5(11) . .
O13 C34 H34A 110.4 . .
C33 C34 H34A 110.4 . .
O13 C34 H34B 110.4 . .
C33 C34 H34B 110.4 . .
H34A C34 H34B 108.6 . .
O15 Yb2 O15 180.000(1) . 2_666
O15 Yb2 O16 91.4(3) . .
O15 Yb2 O16 88.6(3) 2_666 .
O15 Yb2 O16 88.6(3) . 2_666
O15 Yb2 O16 91.4(3) 2_666 2_666
O16 Yb2 O16 180.000(1) . 2_666
O15 Yb2 O14 88.4(3) . .
O15 Yb2 O14 91.6(3) 2_666 .
O16 Yb2 O14 87.6(3) . .
O16 Yb2 O14 92.4(3) 2_666 .
O15 Yb2 O14 91.6(3) . 2_666
O15 Yb2 O14 88.4(3) 2_666 2_666
O16 Yb2 O14 92.4(3) . 2_666
O16 Yb2 O14 87.6(3) 2_666 2_666
O14 Yb2 O14 180.000(1) . 2_666
C44 O14 C41 108.8(10) . .
C44 O14 Yb2 128.0(7) . .
C41 O14 Yb2 123.3(8) . .
O14 C41 C42 106.8(13) . .
O14 C41 H41A 110.4 . .
C42 C41 H41A 110.4 . .
O14 C41 H41B 110.4 . .
C42 C41 H41B 110.4 . .
H41A C41 H41B 108.6 . .
C43 C42 C41 108.1(14) . .
C43 C42 H42A 110.1 . .
C41 C42 H42A 110.1 . .
C43 C42 H42B 110.1 . .
C41 C42 H42B 110.1 . .
H42A C42 H42B 108.4 . .
C42 C43 C44 106.5(16) . .
C42 C43 H43A 110.4 . .
C44 C43 H43A 110.4 . .
C42 C43 H43B 110.4 . .
C44 C43 H43B 110.4 . .
H43A C43 H43B 108.6 . .
O14 C44 C43 107.9(13) . .
O14 C44 H44A 110.1 . .
C43 C44 H44A 110.1 . .
O14 C44 H44B 110.1 . .
C43 C44 H44B 110.1 . .
H44A C44 H44B 108.4 . .
C51 O15 C54 107.1(18) . .
C54 O15 C51' 110(2) . .
C51 O15 C54' 103.4(13) . .
C51' O15 C54' 114.6(14) . .
C51 O15 Yb2 131.2(11) . .
C54 O15 Yb2 118.9(14) . .
C51' O15 Yb2 121.0(11) . .
C54' O15 Yb2 124.4(9) . .
O15 C51 C52 105.7(18) . .
O15 C51 H51A 110.6 . .
C52 C51 H51A 110.6 . .
O15 C51 H51B 110.6 . .
C52 C51 H51B 110.6 . .
H51A C51 H51B 108.7 . .
C51 C52 C53 104(2) . .
C51 C52 H52A 110.9 . .
C53 C52 H52A 110.9 . .
C51 C52 H52B 110.9 . .
C53 C52 H52B 110.9 . .
H52A C52 H52B 108.9 . .
C54 C53 C52 105(2) . .
C54 C53 H53A 110.7 . .
C52 C53 H53A 110.7 . .
C54 C53 H53B 110.7 . .
C52 C53 H53B 110.7 . .
H53A C53 H53B 108.8 . .
O15 C54 C53 108(2) . .
O15 C54 H54A 110.2 . .
C53 C54 H54A 110.2 . .
O15 C54 H54B 110.2 . .
C53 C54 H54B 110.2 . .
H54A C54 H54B 108.5 . .
O15 C51' C52' 101.4(17) . .
O15 C51' H51C 111.5 . .
C52' C51' H51C 111.5 . .
O15 C51' H51D 111.5 . .
C52' C51' H51D 111.5 . .
H51C C51' H51D 109.3 . .
C51' C52' C53' 105(2) . .
C51' C52' H52C 110.7 . .
C53' C52' H52C 110.7 . .
C51' C52' H52D 110.7 . .
C53' C52' H52D 110.7 . .
H52C C52' H52D 108.8 . .
C54' C53' C52' 101.7(19) . .
C54' C53' H53C 111.4 . .
C52' C53' H53C 111.4 . .
C54' C53' H53D 111.4 . .
C52' C53' H53D 111.4 . .
H53C C53' H53D 109.3 . .
O15 C54' C53' 103.7(17) . .
O15 C54' H54C 111.0 . .
C53' C54' H54C 111.0 . .
O15 C54' H54D 111.0 . .
C53' C54' H54D 111.0 . .
H54C C54' H54D 109.0 . .
C2 Re1 C4 118.1(7) . .
C2 Re1 C5 116.8(5) . .
C4 Re1 C5 124.9(6) . .
C2 Re1 C3 94.7(5) . .
C4 Re1 C3 92.1(6) . .
C5 Re1 C3 88.1(5) . .
C2 Re1 C1 89.6(5) . .
C4 Re1 C1 85.0(6) . .
C5 Re1 C1 90.8(5) . .
C3 Re1 C1 175.6(6) . .
O4' C4 Re1 155(3) . .
O4 C4 Re1 169(2) . .
O2 C2 Re1 175.5(12) . .
O3 C3 Re1 178.1(13) . .
O1 C1 Re1 178.0(11) . .
O5 C5 Re1 177.8(10) . .
C9' Re2 C6 79.9(13) . .
C9' Re2 C10 93.6(10) . .
C6 Re2 C10 95.5(12) . .
C9' Re2 C7' 170.3(11) . .
C6 Re2 C7' 93.5(12) . .
C10 Re2 C7' 94.1(9) . .
C9' Re2 C7 152.4(15) . .
C6 Re2 C7 96.4(14) . .
C10 Re2 C7 114.0(11) . .
C7' Re2 C7 20.5(9) . .
C9' Re2 C6' 87.9(10) . .
C6 Re2 C6' 19.9(10) . .
C10 Re2 C6' 113.4(9) . .
C7' Re2 C6' 83.6(9) . .
C7 Re2 C6' 81.0(11) . .
C9' Re2 C9 18.5(10) . .
C6 Re2 C9 87.3(13) . .
C10 Re2 C9 109.9(11) . .
C7' Re2 C9 155.7(13) . .
C7 Re2 C9 135.3(15) . .
C6' Re2 C9 89.3(10) . .
C9' Re2 C8 93.5(10) . .
C6 Re2 C8 160.2(12) . .
C10 Re2 C8 103.5(7) . .
C7' Re2 C8 90.4(8) . .
C7 Re2 C8 80.8(10) . .
C6' Re2 C8 142.9(9) . .
C9 Re2 C8 81.3(10) . .
O7 C7 Re2 170(3) . .
O6 C6 Re2 173(3) . .
O9 C9 Re2 177(3) . .
O7' C7' Re2 176(2) . .
O6' C6' Re2 178(2) . .
O9' C9' Re2 168(3) . .
O8 C8 Re2 176.9(14) . .
O10 C10 Re2 175.6(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O16 C61 1.41(3) .
O16 C64' 1.45(3) .
O16 C64 1.47(4) .
O16 C61' 1.48(3) .
O16 Yb2 2.388(6) .
C61 C62 1.520(18) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.563(19) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.521(19) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C61' C62' 1.540(18) .
C61' H61C 0.9900 .
C61' H61D 0.9900 .
C62' C63' 1.520(18) .
C62' H62C 0.9900 .
C62' H62D 0.9900 .
C63' C64' 1.511(18) .
C63' H63C 0.9900 .
C63' H63D 0.9900 .
C64' H64C 0.9900 .
C64' H64D 0.9900 .
Yb1 O13 2.384(7) .
Yb1 O13 2.384(7) 2
Yb1 O12 2.390(7) .
Yb1 O12 2.390(7) 2
Yb1 O11 2.392(7) 2
Yb1 O11 2.392(7) .
O11 C14 1.446(14) .
O11 C11 1.455(14) .
C11 C12 1.45(2) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.49(2) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.51(2) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
O12 C24 1.432(19) .
O12 C21 1.445(19) .
O12 C24' 1.449(15) .
O12 C21' 1.449(14) .
C21 C22 1.53(2) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.53(2) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.54(2) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C21' C22' 1.526(16) .
C21' H21C 0.9900 .
C21' H21D 0.9900 .
C22' C23' 1.512(16) .
C22' H22C 0.9900 .
C22' H22D 0.9900 .
C23' C24' 1.542(17) .
C23' H23C 0.9900 .
C23' H23D 0.9900 .
C24' H24C 0.9900 .
C24' H24D 0.9900 .
O13 C31 1.440(14) .
O13 C34 1.459(14) .
C31 C32 1.521(19) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.46(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.47(2) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
Yb2 O15 2.383(7) .
Yb2 O15 2.383(7) 2_666
Yb2 O16 2.388(6) 2_666
Yb2 O14 2.405(8) .
Yb2 O14 2.405(8) 2_666
O14 C44 1.413(16) .
O14 C41 1.451(15) .
C41 C42 1.47(2) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.43(3) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.50(2) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
O15 C51 1.436(16) .
O15 C54 1.438(19) .
O15 C51' 1.438(17) .
O15 C54' 1.439(16) .
C51 C52 1.512(18) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.527(19) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.502(19) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C51' C52' 1.507(18) .
C51' H51C 0.9900 .
C51' H51D 0.9900 .
C52' C53' 1.534(19) .
C52' H52C 0.9900 .
C52' H52D 0.9900 .
C53' C54' 1.518(18) .
C53' H53C 0.9900 .
C53' H53D 0.9900 .
C54' H54C 0.9900 .
C54' H54D 0.9900 .
Re1 C2 1.932(14) .
Re1 C4 1.935(12) .
Re1 C5 1.941(12) .
Re1 C3 1.966(14) .
Re1 C1 1.971(13) .
C4 O4' 1.166(18) .
C4 O4 1.175(15) .
C2 O2 1.154(14) .
C3 O3 1.157(15) .
C1 O1 1.141(14) .
C5 O5 1.138(13) .
Re2 C9' 1.915(16) .
Re2 C6 1.919(16) .
Re2 C10 1.921(14) .
Re2 C7' 1.934(14) .
Re2 C7 1.936(16) .
Re2 C6' 1.945(14) .
Re2 C9 1.945(15) .
Re2 C8 1.971(19) .
C7 O7 1.151(17) .
C6 O6 1.157(17) .
C9 O9 1.172(16) .
C7' O7' 1.160(16) .
C6' O6' 1.146(15) .
C9' O9' 1.173(16) .
C8 O8 1.157(18) .
C10 O10 1.148(15) .
