#------------------------------------------------------------------------------
#$Date: 2019-03-05 09:52:05 +0100 (mar 05 de mar de 2019) $
#$Revision: 213973 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/21/7012139.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_7012139
loop_
_publ_author_name
'Nail M. Shavaleev'
'Zöe R. Bell'
'Michael D. Ward'
_publ_section_title
;
 A simple, general synthesis of mixed d--f complexes containing both
 {Re(CO)3Cl(diimine)} and lanthanide-tris(β-diketonate) luminophores
 linked by bis-diimine bridging ligands
;
_journal_issue                   21
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3925
_journal_page_last               3927
_journal_paper_doi               10.1039/b207832e
_journal_year                    2002
_chemical_formula_sum            'C41 H22 Cl F9 N4 Nd O9 Re S3'
_chemical_formula_weight         1347.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.45(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.800(3)
_cell_length_b                   38.712(8)
_cell_length_c                   13.527(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4532(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART Area Detector'
_diffrn_measurement_method
'ω rotation with narrow frames (0.3 degrees)'
_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  0.0903
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23681
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    4.095
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2596
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.818
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         7988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0471
_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)+(0.0359P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                5067
_reflns_number_total             7988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207832e.txt
_cod_data_source_block           mares
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012139
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Nd1 Nd -0.32636(6) 0.167842(12) -0.23897(3) 0.02478(14) Uani 1 1 d . . .
Re1 Re -0.15971(5) 0.041080(9) 0.18282(3) 0.02538(11) Uani 1 1 d . . .
Cl1 Cl -0.3596(3) 0.07238(6) 0.25286(17) 0.0404(6) Uani 1 1 d . . .
S46 S -0.7840(4) 0.08924(7) -0.3533(2) 0.0568(8) Uani 1 1 d . . .
S56 S -0.3212(4) 0.03509(7) -0.2918(2) 0.0625(10) Uani 1 1 d . . .
F421 F -0.8388(8) 0.26128(14) -0.3631(5) 0.078(2) Uani 1 1 d . . .
F422 F -0.6447(8) 0.26437(14) -0.4400(5) 0.0636(19) Uani 1 1 d . . .
F423 F -0.6186(7) 0.27949(14) -0.2847(5) 0.066(2) Uani 1 1 d . . .
F521 F -0.5266(9) 0.19363(15) -0.5871(4) 0.073(2) Uani 1 1 d . . .
F522 F -0.2952(8) 0.18675(17) -0.6074(4) 0.074(2) Uani 1 1 d . . .
F523 F -0.4671(7) 0.14971(13) -0.6667(4) 0.0457(15) Uani 1 1 d . . .
F621 F -0.0090(10) 0.26853(16) -0.0642(6) 0.087(3) Uani 1 1 d . . .
F622 F 0.1935(8) 0.26079(15) -0.1319(5) 0.075(2) Uani 1 1 d . . .
F623 F -0.0195(8) 0.27822(15) -0.2207(6) 0.085(2) Uani 1 1 d . . .
O41 O -0.4958(8) 0.21642(15) -0.2730(4) 0.0349(16) Uani 1 1 d . . .
O44 O -0.5856(8) 0.14706(15) -0.2767(5) 0.0366(16) Uani 1 1 d . . .
O51 O -0.3399(8) 0.17196(14) -0.4132(4) 0.0341(16) Uani 1 1 d . . .
O54 O -0.3182(8) 0.11006(14) -0.3091(4) 0.0345(16) Uani 1 1 d . . .
O61 O -0.1441(8) 0.21546(15) -0.2235(5) 0.0366(17) Uani 1 1 d . . .
O64 O -0.0755(7) 0.14593(14) -0.1674(4) 0.0302(15) Uani 1 1 d . . .
O71 O -0.0682(8) 0.00457(17) 0.3863(5) 0.0485(19) Uani 1 1 d . . .
O81 O -0.3776(9) -0.01955(18) 0.1106(6) 0.063(2) Uani 1 1 d . . .
O91 O 0.1035(9) 0.00615(18) 0.1017(5) 0.054(2) Uani 1 1 d . . .
N11 N -0.2970(9) 0.19202(17) -0.0554(5) 0.0265(18) Uani 1 1 d . . .
N21 N -0.3558(8) 0.12451(17) -0.0852(5) 0.0240(17) Uani 1 1 d . . .
N24 N -0.2326(8) 0.07540(16) 0.0552(5) 0.0234(17) Uani 1 1 d . . .
N31 N -0.0275(9) 0.08839(17) 0.2185(5) 0.0247(17) Uani 1 1 d . . .
C12 C -0.2799(10) 0.1716(2) 0.0277(6) 0.022(2) Uani 1 1 d . . .
C13 C -0.2866(11) 0.1833(2) 0.1220(7) 0.030(2) Uani 1 1 d . . .
H13A H -0.2810 0.1678 0.1769 0.036 Uiso 1 1 calc R . .
C14 C -0.3020(11) 0.2189(2) 0.1355(7) 0.035(2) Uani 1 1 d . . .
H14A H -0.3062 0.2282 0.2000 0.041 Uiso 1 1 calc R . .
C15 C -0.3107(13) 0.2402(2) 0.0537(7) 0.045(3) Uani 1 1 d . . .
H15A H -0.3154 0.2646 0.0614 0.055 Uiso 1 1 calc R . .
C16 C -0.3127(12) 0.2261(2) -0.0384(7) 0.043(3) Uani 1 1 d . . .
H16A H -0.3259 0.2413 -0.0946 0.052 Uiso 1 1 calc R . .
C22 C -0.3826(10) 0.0908(2) -0.1019(6) 0.024(2) Uani 1 1 d . . .
H22A H -0.4402 0.0836 -0.1648 0.029 Uiso 1 1 calc R . .
C23 C -0.3282(10) 0.0662(2) -0.0293(6) 0.025(2) Uani 1 1 d . . .
H23A H -0.3588 0.0427 -0.0397 0.030 Uiso 1 1 calc R . .
C25 C -0.1951(10) 0.10950(19) 0.0722(5) 0.019(2) Uani 1 1 d . . .
C26 C -0.2731(10) 0.1336(2) 0.0050(6) 0.020(2) Uani 1 1 d . . .
C32 C -0.0633(10) 0.1151(2) 0.1571(6) 0.019(2) Uani 1 1 d . . .
C33 C 0.0251(10) 0.1449(2) 0.1672(6) 0.028(2) Uani 1 1 d . . .
H33A H 0.0008 0.1634 0.1210 0.033 Uiso 1 1 calc R . .
C34 C 0.1504(11) 0.1473(2) 0.2464(7) 0.034(2) Uani 1 1 d . . .
H34A H 0.2124 0.1675 0.2547 0.041 Uiso 1 1 calc R . .
C35 C 0.1834(11) 0.1204(3) 0.3120(8) 0.045(3) Uani 1 1 d . . .
H35A H 0.2655 0.1218 0.3681 0.054 Uiso 1 1 calc R . .
C36 C 0.0926(11) 0.0907(2) 0.2938(7) 0.031(2) Uani 1 1 d . . .
H36A H 0.1176 0.0714 0.3369 0.037 Uiso 1 1 calc R . .
C41 C -0.6330(12) 0.2189(2) -0.3205(7) 0.034(2) Uani 1 1 d . . .
C42 C -0.6831(13) 0.2566(3) -0.3509(8) 0.049(3) Uani 1 1 d . . .
C43 C -0.7379(12) 0.1935(2) -0.3532(7) 0.038(3) Uani 1 1 d . . .
H43A H -0.8351 0.2000 -0.3914 0.045 Uiso 1 1 calc R . .
C44 C -0.7091(13) 0.1577(3) -0.3329(7) 0.039(3) Uani 1 1 d . . .
C45 C -0.8186(12) 0.1322(2) -0.3799(7) 0.038(3) Uani 1 1 d . . .
C47 C -0.9424(13) 0.0769(3) -0.4402(8) 0.050(3) Uani 1 1 d . . .
H47 H -0.9737 0.0536 -0.4539 0.060 Uiso 1 1 calc R . .
C48 C -1.0163(12) 0.1046(3) -0.4864(8) 0.046(3) Uani 1 1 d . . .
H48A H -1.1065 0.1027 -0.5367 0.056 Uiso 1 1 calc R . .
C49 C -0.9496(12) 0.1362(3) -0.4543(7) 0.042(3) Uani 1 1 d . . .
H49A H -0.9887 0.1580 -0.4801 0.050 Uiso 1 1 calc R . .
C51 C -0.3794(11) 0.1517(2) -0.4873(6) 0.028(2) Uani 1 1 d . . .
C52 C -0.4162(12) 0.1694(3) -0.5878(7) 0.037(2) Uani 1 1 d . . .
C53 C -0.3907(10) 0.1158(2) -0.4856(6) 0.023(2) Uani 1 1 d . . .
H53A H -0.4277 0.1036 -0.5462 0.028 Uiso 1 1 calc R . .
C54 C -0.3479(11) 0.0972(2) -0.3948(7) 0.029(2) Uani 1 1 d . . .
C55 C -0.3375(11) 0.0591(2) -0.4010(6) 0.030(2) Uani 1 1 d . . .
C57 C -0.3143(12) -0.0025(2) -0.3554(7) 0.042(3) Uani 1 1 d . . .
H57 H -0.3077 -0.0246 -0.3245 0.050 Uiso 1 1 calc R . .
C58 C -0.3192(11) 0.0024(2) -0.4532(7) 0.034(2) Uani 1 1 d . . .
H58A H -0.3136 -0.0156 -0.4999 0.040 Uiso 1 1 calc R . .
C59 C -0.3337(11) 0.0375(2) -0.4789(7) 0.036(2) Uani 1 1 d . . .
H59A H -0.3403 0.0454 -0.5460 0.043 Uiso 1 1 calc R . .
C61 C -0.0131(13) 0.2191(3) -0.1690(8) 0.041(3) Uani 1 1 d . . .
C62 C 0.0365(15) 0.2573(3) -0.1481(11) 0.063(4) Uani 1 1 d . . .
C63 C 0.0862(11) 0.1941(3) -0.1201(7) 0.039(3) Uani 1 1 d . . .
H63A H 0.1844 0.2014 -0.0850 0.047 Uiso 1 1 calc R . .
C64 C 0.0512(12) 0.1587(2) -0.1192(7) 0.032(2) Uani 1 1 d . C .
C65 C 0.1578(11) 0.1352(2) -0.0598(7) 0.033(2) Uani 1 1 d . . .
C67 C 0.2760(13) 0.0842(3) 0.0332(8) 0.049(3) Uani 1 1 d . . .
H67 H 0.3028 0.0619 0.0601 0.059 Uiso 1 1 calc R A 1
C68 C 0.3575(13) 0.1126(3) 0.0618(9) 0.056(3) Uani 1 1 d . C .
H68A H 0.4476 0.1122 0.1125 0.068 Uiso 1 1 calc R B 1
C71 C -0.1013(11) 0.0182(2) 0.3096(7) 0.029(2) Uani 1 1 d . . .
C81 C -0.2950(12) 0.0033(2) 0.1398(7) 0.037(2) Uani 1 1 d . . .
C91 C 0.0065(12) 0.0195(2) 0.1304(7) 0.031(2) Uani 1 1 d . . .
C69 C 0.3013(9) 0.1438(2) 0.0118(6) 0.050(3) Uani 0.845(10) 1 d P C 1
H69 H 0.3475 0.1660 0.0224 0.061 Uiso 0.845(10) 1 calc PR C 1
S66 S 0.1187(4) 0.09240(7) -0.0567(2) 0.0441(11) Uani 0.845(10) 1 d P C 1
S66' S 0.3013(9) 0.1438(2) 0.0118(6) 0.050(3) Uani 0.155(10) 1 d P C 2
C69' C 0.1187(4) 0.09240(7) -0.0567(2) 0.0441(11) Uani 0.155(10) 1 d P C 2
H69' H 0.0387 0.0783 -0.0922 0.053 Uiso 0.155(10) 1 calc PR C 2
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
O51 Nd1 O44 86.3(2) . . ?
O51 Nd1 O41 80.6(2) . . ?
O44 Nd1 O41 71.7(2) . . ?
O51 Nd1 O64 107.8(2) . . ?
O44 Nd1 O64 137.9(2) . . ?
O41 Nd1 O64 148.4(2) . . ?
O51 Nd1 O61 87.0(2) . . ?
O44 Nd1 O61 150.0(2) . . ?
O41 Nd1 O61 78.4(2) . . ?
O64 Nd1 O61 71.9(2) . . ?
O51 Nd1 O54 70.76(19) . . ?
O44 Nd1 O54 72.6(2) . . ?
O41 Nd1 O54 135.1(2) . . ?
O64 Nd1 O54 75.1(2) . . ?
O61 Nd1 O54 131.7(2) . . ?
O51 Nd1 N11 155.0(2) . . ?
O44 Nd1 N11 104.4(2) . . ?
O41 Nd1 N11 81.5(2) . . ?
O64 Nd1 N11 79.5(2) . . ?
O61 Nd1 N11 72.4(2) . . ?
O54 Nd1 N11 133.78(19) . . ?
O51 Nd1 N21 144.72(19) . . ?
O44 Nd1 N21 74.7(2) . . ?
O41 Nd1 N21 119.3(2) . . ?
O64 Nd1 N21 71.4(2) . . ?
O61 Nd1 N21 123.7(2) . . ?
O54 Nd1 N21 75.26(19) . . ?
N11 Nd1 N21 60.2(2) . . ?
C81 Re1 C71 88.3(4) . . ?
C81 Re1 C91 91.6(4) . . ?
C71 Re1 C91 91.8(4) . . ?
C81 Re1 N31 172.3(3) . . ?
C71 Re1 N31 98.3(3) . . ?
C91 Re1 N31 92.0(3) . . ?
C81 Re1 N24 98.5(3) . . ?
C71 Re1 N24 169.4(3) . . ?
C91 Re1 N24 96.1(3) . . ?
N31 Re1 N24 74.4(2) . . ?
C81 Re1 Cl1 92.6(3) . . ?
C71 Re1 Cl1 88.7(3) . . ?
C91 Re1 Cl1 175.8(3) . . ?
N31 Re1 Cl1 83.7(2) . . ?
N24 Re1 Cl1 82.92(18) . . ?
C45 S46 C47 92.0(5) . . ?
C57 S56 C55 91.9(5) . . ?
C41 O41 Nd1 131.4(6) . . ?
C44 O44 Nd1 134.1(6) . . ?
C51 O51 Nd1 135.0(5) . . ?
C54 O54 Nd1 135.7(5) . . ?
C61 O61 Nd1 131.0(6) . . ?
C64 O64 Nd1 136.0(6) . . ?
C16 N11 C12 115.3(7) . . ?
C16 N11 Nd1 120.9(6) . . ?
C12 N11 Nd1 123.5(5) . . ?
C22 N21 C26 117.3(7) . . ?
C22 N21 Nd1 120.7(5) . . ?
C26 N21 Nd1 114.8(5) . . ?
C23 N24 C25 119.7(7) . . ?
C23 N24 Re1 124.2(5) . . ?
C25 N24 Re1 115.2(5) . . ?
C32 N31 C36 119.4(7) . . ?
C32 N31 Re1 117.4(6) . . ?
C36 N31 Re1 123.1(6) . . ?
N11 C12 C13 124.2(8) . . ?
N11 C12 C26 113.7(7) . . ?
C13 C12 C26 121.7(7) . . ?
C12 C13 C14 118.0(8) . . ?
C15 C14 C13 118.7(8) . . ?
C16 C15 C14 119.4(9) . . ?
N11 C16 C15 124.3(9) . . ?
N21 C22 C23 121.5(8) . . ?
N24 C23 C22 120.1(8) . . ?
N24 C25 C26 117.4(7) . . ?
N24 C25 C32 113.5(7) . . ?
C26 C25 C32 128.8(7) . . ?
N21 C26 C25 122.3(7) . . ?
N21 C26 C12 113.9(7) . . ?
C25 C26 C12 123.7(7) . . ?
N31 C32 C33 121.4(8) . . ?
N31 C32 C25 115.6(7) . . ?
C33 C32 C25 122.8(7) . . ?
C32 C33 C34 118.9(8) . . ?
C35 C34 C33 119.6(9) . . ?
C34 C35 C36 117.8(9) . . ?
N31 C36 C35 122.8(8) . . ?
O41 C41 C43 129.6(9) . . ?
O41 C41 C42 113.7(8) . . ?
C43 C41 C42 116.5(9) . . ?
F423 C42 F422 108.3(10) . . ?
F423 C42 F421 107.1(8) . . ?
F422 C42 F421 105.8(9) . . ?
F423 C42 C41 112.7(8) . . ?
F422 C42 C41 109.9(8) . . ?
F421 C42 C41 112.7(9) . . ?
C41 C43 C44 123.4(9) . . ?
O44 C44 C43 122.1(9) . . ?
O44 C44 C45 118.0(9) . . ?
C43 C44 C45 119.9(9) . . ?
C49 C45 C44 129.8(9) . . ?
C49 C45 S46 110.5(7) . . ?
C44 C45 S46 119.4(8) . . ?
C48 C47 S46 110.9(8) . . ?
C47 C48 C49 114.6(10) . . ?
C48 C49 C45 111.9(10) . . ?
O51 C51 C53 127.8(8) . . ?
O51 C51 C52 114.4(8) . . ?
C53 C51 C52 117.7(8) . . ?
F523 C52 F522 107.3(8) . . ?
F523 C52 F521 105.5(8) . . ?
F522 C52 F521 104.7(8) . . ?
F523 C52 C51 116.9(8) . . ?
F522 C52 C51 111.3(8) . . ?
F521 C52 C51 110.3(8) . . ?
C51 C53 C54 120.9(8) . . ?
O54 C54 C53 125.5(8) . . ?
O54 C54 C55 116.6(8) . . ?
C53 C54 C55 117.8(7) . . ?
C59 C55 C54 132.3(8) . . ?
C59 C55 S56 108.8(7) . . ?
C54 C55 S56 118.9(6) . . ?
C58 C57 S56 112.6(7) . . ?
C57 C58 C59 111.8(8) . . ?
C55 C59 C58 114.9(8) . . ?
O61 C61 C63 129.1(10) . . ?
O61 C61 C62 114.3(9) . . ?
C63 C61 C62 116.5(10) . . ?
F623 C62 F621 107.9(11) . . ?
F623 C62 F622 107.1(9) . . ?
F621 C62 F622 106.3(11) . . ?
F623 C62 C61 113.6(10) . . ?
F621 C62 C61 110.2(9) . . ?
F622 C62 C61 111.4(10) . . ?
C61 C63 C64 124.4(10) . . ?
O64 C64 C63 122.9(8) . . ?
O64 C64 C65 117.2(9) . . ?
C63 C64 C65 119.8(9) . . ?
C64 C65 C69 127.9(9) . . ?
C64 C65 S66 121.0(8) . . ?
C69 C65 S66 110.8(6) . . ?
C68 C67 S66 112.2(8) . . ?
C67 C68 C69 116.1(10) . . ?
O71 C71 Re1 179.0(9) . . ?
O81 C81 Re1 178.1(9) . . ?
O91 C91 Re1 178.0(9) . . ?
C68 C69 C65 107.5(8) . . ?
C65 S66 C67 93.3(5) . . ?
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
Nd1 O51 2.343(6) . ?
Nd1 O44 2.386(6) . ?
Nd1 O41 2.392(6) . ?
Nd1 O64 2.399(6) . ?
Nd1 O61 2.427(6) . ?
Nd1 O54 2.436(6) . ?
Nd1 N11 2.622(7) . ?
Nd1 N21 2.721(6) . ?
Re1 C81 1.908(10) . ?
Re1 C71 1.916(9) . ?
Re1 C91 1.928(10) . ?
Re1 N31 2.177(7) . ?
Re1 N24 2.181(7) . ?
Re1 Cl1 2.462(2) . ?
S46 C45 1.719(10) . ?
S46 C47 1.721(11) . ?
S56 C57 1.696(9) . ?
S56 C55 1.729(8) . ?
F421 C42 1.362(12) . ?
F422 C42 1.343(12) . ?
F423 C42 1.312(11) . ?
F521 C52 1.353(11) . ?
F522 C52 1.326(11) . ?
F523 C52 1.321(10) . ?
F621 C62 1.342(14) . ?
F622 C62 1.366(13) . ?
F623 C62 1.299(12) . ?
O41 C41 1.264(11) . ?
O44 C44 1.277(11) . ?
O51 C51 1.272(10) . ?
O54 C54 1.245(9) . ?
O61 C61 1.259(11) . ?
O64 C64 1.283(11) . ?
O71 C71 1.153(9) . ?
O81 C81 1.168(10) . ?
O91 C91 1.125(10) . ?
N11 C16 1.352(10) . ?
N11 C12 1.360(9) . ?
N21 C22 1.336(9) . ?
N21 C26 1.349(10) . ?
N24 C23 1.339(10) . ?
N24 C25 1.370(9) . ?
N31 C32 1.328(10) . ?
N31 C36 1.331(11) . ?
C12 C13 1.366(11) . ?
C12 C26 1.503(11) . ?
C13 C14 1.402(11) . ?
C14 C15 1.369(12) . ?
C15 C16 1.357(12) . ?
C22 C23 1.392(11) . ?
C25 C26 1.395(11) . ?
C25 C32 1.492(11) . ?
C32 C33 1.385(11) . ?
C33 C34 1.394(12) . ?
C34 C35 1.364(12) . ?
C35 C36 1.395(12) . ?
C41 C43 1.365(13) . ?
C41 C42 1.560(13) . ?
C43 C44 1.426(12) . ?
C44 C45 1.443(13) . ?
C45 C49 1.395(13) . ?
C47 C48 1.349(13) . ?
C48 C49 1.392(13) . ?
C51 C53 1.394(11) . ?
C51 C52 1.505(12) . ?
C53 C54 1.415(11) . ?
C54 C55 1.478(11) . ?
C55 C59 1.352(11) . ?
C57 C58 1.329(12) . ?
C58 C59 1.400(12) . ?
C61 C63 1.390(13) . ?
C61 C62 1.552(15) . ?
C63 C64 1.405(13) . ?
C64 C65 1.443(12) . ?
C65 C69 1.483(12) . ?
C65 S66 1.694(9) . ?
C67 C68 1.333(14) . ?
C67 S66 1.699(11) . ?
C68 C69 1.425(12) . ?
