#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:34:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179754 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/50/7005085.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_7005085
loop_
_publ_author_name
'Kennedy, Frazer'
'Shavaleev, Nail M.'
'Koullourou, Thelma'
'Bell, Zoë R'
'Jeffery, John C.'
'Faulkner, Stephen'
'Ward, Michael D.'
_publ_section_title
;
 Sensitised near-infrared luminescence from lanthanide(III) centres
 using Re(I) and Pt(II) diimine complexes as energy donors in d-f
 dinuclear complexes based on 2,3-bis(2-pyridyl)pyrazine.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1492
_journal_page_last               1499
_journal_paper_doi               10.1039/b616423d
_journal_year                    2007
_chemical_formula_sum            'C41 H22 Cl F9 Gd N4 O9 Re S3'
_chemical_formula_weight         1360.71
_chemical_name_systematic
;
?
;
_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                 101.26(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.849(4)
_cell_length_b                   38.843(11)
_cell_length_c                   13.404(5)
_cell_measurement_temperature    173(2)
_cell_volume                     4519(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens SMART area detector'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28948
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    4.426
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2612
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.326
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0314P)²+2.7290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                8086
_reflns_number_total             10353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616423d.txt
_cod_data_source_block           luckys
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7005085
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
Gd1 Gd 0.17044(3) 0.332320(5) 0.257361(15) 0.02366(6) Uani 1 1 d . . .
Re1 Re 0.33834(2) 0.457492(4) 0.680883(13) 0.02522(6) Uani 1 1 d . . .
Cl1 Cl 0.13973(15) 0.42625(3) 0.75015(9) 0.0404(3) Uani 1 1 d . . .
F421 F -0.1492(5) 0.23656(9) 0.0558(3) 0.0708(11) Uani 1 1 d . . .
F422 F -0.1214(4) 0.22228(8) 0.2127(3) 0.0638(10) Uani 1 1 d . . .
F423 F -0.3402(4) 0.24127(9) 0.1333(3) 0.0809(13) Uani 1 1 d . . .
F521 F 0.4714(4) 0.22273(9) 0.2692(4) 0.0883(15) Uani 1 1 d . . .
F523 F 0.4796(5) 0.23163(10) 0.4272(4) 0.0903(14) Uani 1 1 d . . .
F524 F 0.6817(4) 0.23944(9) 0.3636(3) 0.0756(12) Uani 1 1 d . . .
F621 F 0.1973(4) 0.31184(9) -0.1110(2) 0.0659(11) Uani 1 1 d . . .
F622 F -0.0335(5) 0.30603(9) -0.0905(2) 0.0705(12) Uani 1 1 d . . .
F623 F 0.0278(4) 0.34944(7) -0.17077(19) 0.0423(7) Uani 1 1 d . . .
O41 O 0.0038(4) 0.28460(8) 0.2229(2) 0.0321(7) Uani 1 1 d . . .
O44 O -0.0819(4) 0.35379(8) 0.2179(2) 0.0354(8) Uani 1 1 d . . .
O51 O 0.3462(4) 0.28520(8) 0.2710(2) 0.0345(8) Uani 1 1 d . . .
O54 O 0.4151(4) 0.35369(8) 0.3304(2) 0.0316(7) Uani 1 1 d . . .
O61 O 0.1567(4) 0.32702(8) 0.0845(2) 0.0313(7) Uani 1 1 d . . .
O64 O 0.1858(4) 0.38859(8) 0.1904(2) 0.0317(7) Uani 1 1 d . . .
O71 O 0.4299(4) 0.49351(10) 0.8872(3) 0.0477(10) Uani 1 1 d . . .
O81 O 0.6037(5) 0.49235(11) 0.6022(3) 0.0533(11) Uani 1 1 d . . .
O91 O 0.1242(5) 0.51815(10) 0.6078(3) 0.0638(12) Uani 1 1 d . . .
N11 N 0.1934(5) 0.30774(9) 0.4373(3) 0.0271(8) Uani 1 1 d . . .
N21 N 0.1401(4) 0.37537(9) 0.4079(3) 0.0234(8) Uani 1 1 d . . .
N24 N 0.2632(4) 0.42379(9) 0.5515(2) 0.0226(8) Uani 1 1 d . . .
N31 N 0.4692(4) 0.41055(9) 0.7161(3) 0.0248(8) Uani 1 1 d . . .
C12 C 0.2136(5) 0.32825(11) 0.5206(3) 0.0242(9) Uani 1 1 d . . .
C13 C 0.2072(5) 0.31588(11) 0.6166(3) 0.0271(10) Uani 1 1 d . . .
H13A H 0.2147 0.3312 0.6725 0.033 Uiso 1 1 calc R . .
C14 C 0.1900(6) 0.28118(12) 0.6299(4) 0.0368(12) Uani 1 1 d . . .
H14A H 0.1843 0.2722 0.6950 0.044 Uiso 1 1 calc R . .
C15 C 0.1811(7) 0.25949(12) 0.5475(4) 0.0442(14) Uani 1 1 d . . .
H15A H 0.1765 0.2352 0.5555 0.053 Uiso 1 1 calc R . .
C16 C 0.1791(6) 0.27389(12) 0.4530(4) 0.0380(13) Uani 1 1 d . . .
H16A H 0.1669 0.2590 0.3959 0.046 Uiso 1 1 calc R . .
C22 C 0.2233(5) 0.36542(11) 0.4992(3) 0.0226(9) Uani 1 1 d . . .
C23 C 0.3007(5) 0.38992(10) 0.5670(3) 0.0205(9) Uani 1 1 d . . .
C25 C 0.1667(5) 0.43290(11) 0.4660(3) 0.0264(10) Uani 1 1 d . . .
H25A H 0.1344 0.4562 0.4562 0.032 Uiso 1 1 calc R . .
C26 C 0.1133(5) 0.40868(11) 0.3916(3) 0.0261(10) Uani 1 1 d . . .
H26A H 0.0565 0.4161 0.3276 0.031 Uiso 1 1 calc R . .
C32 C 0.4307(5) 0.38333(11) 0.6523(3) 0.0227(9) Uani 1 1 d . . .
C33 C 0.5204(5) 0.35359(11) 0.6633(3) 0.0270(10) Uani 1 1 d . . .
H33A H 0.4961 0.3352 0.6160 0.032 Uiso 1 1 calc R . .
C34 C 0.6447(5) 0.35082(12) 0.7431(4) 0.0335(11) Uani 1 1 d . . .
H34A H 0.7054 0.3305 0.7520 0.040 Uiso 1 1 calc R . .
C35 C 0.6798(6) 0.37801(13) 0.8099(4) 0.0383(12) Uani 1 1 d . . .
H35A H 0.7635 0.3765 0.8661 0.046 Uiso 1 1 calc R . .
C36 C 0.5913(6) 0.40747(13) 0.7939(3) 0.0330(11) Uani 1 1 d . . .
H36A H 0.6172 0.4263 0.8391 0.040 Uiso 1 1 calc R . .
C41 C -0.1339(6) 0.28224(12) 0.1739(3) 0.0333(11) Uani 1 1 d . . .
C42 C -0.1863(7) 0.24541(14) 0.1443(5) 0.0528(16) Uani 1 1 d . . .
C43 C -0.2379(6) 0.30787(13) 0.1421(4) 0.0385(12) Uani 1 1 d . . .
H43A H -0.3365 0.3017 0.1042 0.046 Uiso 1 1 calc R . .
C44 C -0.2056(6) 0.34326(12) 0.1628(4) 0.0330(11) Uani 1 1 d . . .
C45 C -0.3180(5) 0.36911(12) 0.1163(4) 0.0326(11) Uani 1 1 d . . .
C47 C -0.4406(7) 0.42427(14) 0.0612(4) 0.0491(14) Uani 1 1 d . . .
H47 H -0.4713 0.4476 0.0494 0.059 Uiso 1 1 calc R . .
C48 C -0.5189(6) 0.39761(15) 0.0138(5) 0.0464(14) Uani 1 1 d . . .
H48A H -0.6114 0.4000 -0.0354 0.056 Uiso 1 1 calc R . .
C49 C -0.4505(6) 0.36582(14) 0.0442(4) 0.0382(12) Uani 1 1 d . . .
H49A H -0.4913 0.3443 0.0177 0.046 Uiso 1 1 calc R . .
C51 C 0.4788(6) 0.28130(13) 0.3255(4) 0.0378(12) Uani 1 1 d . . .
C52 C 0.5287(7) 0.24338(17) 0.3445(6) 0.0611(19) Uani 1 1 d . . .
C53 C 0.5793(6) 0.30571(13) 0.3745(4) 0.0392(12) Uani 1 1 d . . .
H53A H 0.6783 0.2985 0.4092 0.047 Uiso 1 1 calc R . .
C54 C 0.5418(6) 0.34092(12) 0.3754(3) 0.0301(10) Uani 1 1 d . . .
C55 C 0.6530(6) 0.36453(12) 0.4372(4) 0.0322(11) Uani 1 1 d . . .
C57 C 0.7721(7) 0.41458(17) 0.5291(5) 0.0562(18) Uani 1 1 d . . .
H57 H 0.7997 0.4367 0.5568 0.067 Uiso 1 1 calc R . .
C58 C 0.8554(7) 0.38634(18) 0.5569(5) 0.0540(16) Uani 1 1 d . . .
H58A H 0.9475 0.3868 0.6071 0.065 Uiso 1 1 calc R . .
C59 C 0.7979(4) 0.35578(11) 0.5069(3) 0.0202(9) Uani 1 1 d . . .
H59 H 0.8441 0.3336 0.5164 0.024 Uiso 1 1 calc R . .
C61 C 0.1160(5) 0.34786(11) 0.0108(3) 0.0250(9) Uani 1 1 d . . .
C62 C 0.0779(6) 0.32921(12) -0.0913(3) 0.0357(12) Uani 1 1 d . . .
C63 C 0.1078(5) 0.38312(11) 0.0121(3) 0.0266(10) Uani 1 1 d . . .
H63A H 0.0708 0.3951 -0.0497 0.032 Uiso 1 1 calc R . .
C64 C 0.1534(5) 0.40215(11) 0.1038(3) 0.0263(10) Uani 1 1 d . . .
C65 C 0.1654(5) 0.43961(11) 0.0976(3) 0.0270(10) Uani 1 1 d . . .
C67 C 0.1988(7) 0.50081(13) 0.1449(4) 0.0458(14) Uani 1 1 d . . .
H67 H 0.2113 0.5228 0.1767 0.055 Uiso 1 1 calc R . .
C68 C 0.1803(6) 0.49592(12) 0.0445(4) 0.0348(11) Uani 1 1 d . . .
H68A H 0.1802 0.5141 -0.0029 0.042 Uiso 1 1 calc R . .
C69 C 0.1612(5) 0.46103(12) 0.0162(4) 0.0319(11) Uani 1 1 d . . .
H69A H 0.1468 0.4532 -0.0521 0.038 Uiso 1 1 calc R . .
C71 C 0.3982(6) 0.48070(12) 0.8090(4) 0.0322(11) Uani 1 1 d . . .
C81 C 0.5045(6) 0.47878(12) 0.6288(3) 0.0290(10) Uani 1 1 d . . .
C91 C 0.2047(6) 0.49564(13) 0.6370(4) 0.0370(12) Uani 1 1 d . . .
S46 S -0.27874(18) 0.41171(4) 0.14558(12) 0.0535(4) Uani 1 1 d . . .
S56 S 0.6125(2) 0.40705(4) 0.43972(13) 0.0555(4) Uani 1 1 d . . .
S66 S 0.1973(2) 0.46304(3) 0.20901(10) 0.0554(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'
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'
Gd Gd -0.1653 3.9035 '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
O61 Gd1 O44 86.81(12) . . ?
O61 Gd1 O54 108.31(12) . . ?
O44 Gd1 O54 136.75(11) . . ?
O61 Gd1 O41 79.92(11) . . ?
O44 Gd1 O41 72.77(11) . . ?
O54 Gd1 O41 148.28(11) . . ?
O61 Gd1 O64 72.44(10) . . ?
O44 Gd1 O64 73.15(12) . . ?
O54 Gd1 O64 73.50(11) . . ?
O41 Gd1 O64 136.80(11) . . ?
O61 Gd1 O51 85.07(11) . . ?
O44 Gd1 O51 150.22(11) . . ?
O54 Gd1 O51 72.83(11) . . ?
O41 Gd1 O51 77.61(12) . . ?
O64 Gd1 O51 130.53(12) . . ?
O61 Gd1 N11 152.96(11) . . ?
O44 Gd1 N11 103.97(13) . . ?
O54 Gd1 N11 80.92(12) . . ?
O41 Gd1 N11 79.80(11) . . ?
O64 Gd1 N11 134.24(11) . . ?
O51 Gd1 N11 73.24(12) . . ?
O61 Gd1 N21 145.15(10) . . ?
O44 Gd1 N21 73.50(11) . . ?
O54 Gd1 N21 71.60(11) . . ?
O41 Gd1 N21 119.22(11) . . ?
O64 Gd1 N21 74.42(11) . . ?
O51 Gd1 N21 125.60(11) . . ?
N11 Gd1 N21 61.62(11) . . ?
C91 Re1 C71 87.6(2) . . ?
C91 Re1 C81 91.5(2) . . ?
C71 Re1 C81 91.5(2) . . ?
C91 Re1 N31 172.62(17) . . ?
C71 Re1 N31 99.09(17) . . ?
C81 Re1 N31 91.54(17) . . ?
C91 Re1 N24 98.43(17) . . ?
C71 Re1 N24 170.25(17) . . ?
C81 Re1 N24 96.04(16) . . ?
N31 Re1 N24 74.55(13) . . ?
C91 Re1 Cl1 93.08(17) . . ?
C71 Re1 Cl1 89.24(15) . . ?
C81 Re1 Cl1 175.41(15) . . ?
N31 Re1 Cl1 83.88(10) . . ?
N24 Re1 Cl1 82.79(10) . . ?
C41 O41 Gd1 131.2(3) . . ?
C44 O44 Gd1 134.0(3) . . ?
C51 O51 Gd1 130.8(3) . . ?
C54 O54 Gd1 136.0(3) . . ?
C61 O61 Gd1 132.4(3) . . ?
C64 O64 Gd1 135.6(3) . . ?
C16 N11 C12 116.6(4) . . ?
C16 N11 Gd1 121.3(3) . . ?
C12 N11 Gd1 122.0(3) . . ?
C26 N21 C22 118.4(4) . . ?
C26 N21 Gd1 121.8(3) . . ?
C22 N21 Gd1 112.7(3) . . ?
C25 N24 C23 118.8(4) . . ?
C25 N24 Re1 124.8(3) . . ?
C23 N24 Re1 115.6(3) . . ?
C36 N31 C32 118.7(4) . . ?
C36 N31 Re1 123.8(3) . . ?
C32 N31 Re1 117.4(3) . . ?
N11 C12 C13 122.6(4) . . ?
N11 C12 C22 114.7(4) . . ?
C13 C12 C22 122.3(4) . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
C14 C15 C16 118.4(4) . . ?
C14 C15 H15A 120.8 . . ?
C16 C15 H15A 120.8 . . ?
N11 C16 C15 123.8(4) . . ?
N11 C16 H16A 118.1 . . ?
C15 C16 H16A 118.1 . . ?
N21 C22 C23 120.2(4) . . ?
N21 C22 C12 114.3(4) . . ?
C23 C22 C12 125.3(4) . . ?
N24 C23 C22 119.0(4) . . ?
N24 C23 C32 114.5(4) . . ?
C22 C23 C32 126.4(4) . . ?
N24 C25 C26 120.6(4) . . ?
N24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
N21 C26 C25 121.3(4) . . ?
N21 C26 H26A 119.4 . . ?
C25 C26 H26A 119.4 . . ?
N31 C32 C33 120.7(4) . . ?
N31 C32 C23 114.4(4) . . ?
C33 C32 C23 124.6(4) . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C35 C34 C33 119.1(4) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
C36 C35 C34 119.0(4) . . ?
C36 C35 H35A 120.5 . . ?
C34 C35 H35A 120.5 . . ?
N31 C36 C35 122.5(4) . . ?
N31 C36 H36A 118.7 . . ?
C35 C36 H36A 118.7 . . ?
O41 C41 C43 129.0(5) . . ?
O41 C41 C42 114.4(4) . . ?
C43 C41 C42 116.6(4) . . ?
F422 C42 F421 106.9(5) . . ?
F422 C42 F423 106.5(5) . . ?
F421 C42 F423 106.9(5) . . ?
F422 C42 C41 112.5(5) . . ?
F421 C42 C41 110.9(5) . . ?
F423 C42 C41 112.8(5) . . ?
C41 C43 C44 123.1(5) . . ?
C41 C43 H43A 118.4 . . ?
C44 C43 H43A 118.4 . . ?
O44 C44 C43 123.1(4) . . ?
O44 C44 C45 117.8(4) . . ?
C43 C44 C45 119.1(4) . . ?
C49 C45 C44 130.7(5) . . ?
C49 C45 S46 110.9(4) . . ?
C44 C45 S46 118.2(4) . . ?
C48 C47 S46 112.5(4) . . ?
C48 C47 H47 123.8 . . ?
S46 C47 H47 123.8 . . ?
C47 C48 C49 113.0(5) . . ?
C47 C48 H48A 123.5 . . ?
C49 C48 H48A 123.5 . . ?
C45 C49 C48 112.6(5) . . ?
C45 C49 H49A 123.7 . . ?
C48 C49 H49A 123.7 . . ?
O51 C51 C53 129.3(5) . . ?
O51 C51 C52 114.4(4) . . ?
C53 C51 C52 116.2(5) . . ?
F521 C52 F524 107.6(5) . . ?
F521 C52 F523 106.7(6) . . ?
F524 C52 F523 106.3(6) . . ?
F521 C52 C51 113.7(5) . . ?
F524 C52 C51 112.8(5) . . ?
F523 C52 C51 109.3(5) . . ?
C51 C53 C54 122.8(5) . . ?
C51 C53 H53A 118.6 . . ?
C54 C53 H53A 118.6 . . ?
O54 C54 C53 124.4(4) . . ?
O54 C54 C55 117.1(4) . . ?
C53 C54 C55 118.4(4) . . ?
C59 C55 C54 128.0(4) . . ?
C59 C55 S56 112.0(3) . . ?
C54 C55 S56 119.8(4) . . ?
C58 C57 S56 113.3(4) . . ?
C58 C57 H57 123.3 . . ?
S56 C57 H57 123.3 . . ?
C57 C58 C59 115.6(5) . . ?
C57 C58 H58A 122.2 . . ?
C59 C58 H58A 122.2 . . ?
C58 C59 C55 107.3(5) . . ?
C58 C59 H59 126.4 . . ?
C55 C59 H59 126.4 . . ?
O61 C61 C63 129.3(4) . . ?
O61 C61 C62 111.9(4) . . ?
C63 C61 C62 118.8(4) . . ?
F621 C62 F623 107.3(4) . . ?
F621 C62 F622 106.1(4) . . ?
F623 C62 F622 105.9(4) . . ?
F621 C62 C61 112.0(4) . . ?
F623 C62 C61 114.8(4) . . ?
F622 C62 C61 110.3(4) . . ?
C61 C63 C64 121.5(4) . . ?
C61 C63 H63A 119.3 . . ?
C64 C63 H63A 119.3 . . ?
O64 C64 C63 123.7(4) . . ?
O64 C64 C65 117.6(4) . . ?
C63 C64 C65 118.6(4) . . ?
C69 C65 C64 131.3(4) . . ?
C69 C65 S66 110.1(3) . . ?
C64 C65 S66 118.5(3) . . ?
C68 C67 S66 112.0(4) . . ?
C68 C67 H67 124.0 . . ?
S66 C67 H67 124.0 . . ?
C67 C68 C69 113.1(4) . . ?
C67 C68 H68A 123.5 . . ?
C69 C68 H68A 123.5 . . ?
C65 C69 C68 112.8(4) . . ?
C65 C69 H69A 123.6 . . ?
C68 C69 H69A 123.6 . . ?
O71 C71 Re1 176.9(5) . . ?
O81 C81 Re1 176.7(4) . . ?
O91 C91 Re1 178.0(5) . . ?
C47 S46 C45 91.0(3) . . ?
C57 S56 C55 91.8(3) . . ?
C67 S66 C65 91.9(2) . . ?
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
Gd1 O61 2.306(3) . ?
Gd1 O44 2.345(3) . ?
Gd1 O54 2.347(3) . ?
Gd1 O41 2.357(3) . ?
Gd1 O64 2.377(3) . ?
Gd1 O51 2.386(3) . ?
Gd1 N11 2.564(4) . ?
Gd1 N21 2.674(3) . ?
Re1 C91 1.916(5) . ?
Re1 C71 1.920(5) . ?
Re1 C81 1.932(5) . ?
Re1 N31 2.162(4) . ?
Re1 N24 2.171(3) . ?
Re1 Cl1 2.4620(15) . ?
F421 C42 1.336(7) . ?
F422 C42 1.331(6) . ?
F423 C42 1.350(7) . ?
F521 C52 1.311(7) . ?
F523 C52 1.347(8) . ?
F524 C52 1.337(7) . ?
F621 C62 1.323(6) . ?
F622 C62 1.337(6) . ?
F623 C62 1.328(5) . ?
O41 C41 1.269(5) . ?
O44 C44 1.263(6) . ?
O51 C51 1.264(6) . ?
O54 C54 1.265(6) . ?
O61 C61 1.273(5) . ?
O64 C64 1.256(5) . ?
O71 C71 1.145(5) . ?
O81 C81 1.139(6) . ?
O91 C91 1.147(6) . ?
N11 C16 1.341(6) . ?
N11 C12 1.356(5) . ?
N21 C26 1.326(5) . ?
N21 C22 1.356(5) . ?
N24 C25 1.336(5) . ?
N24 C23 1.363(5) . ?
N31 C36 1.352(5) . ?
N31 C32 1.361(5) . ?
C12 C13 1.385(6) . ?
C12 C22 1.478(6) . ?
C13 C14 1.372(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.379(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.382(7) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C22 C23 1.399(6) . ?
C23 C32 1.478(6) . ?
C25 C26 1.386(6) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C32 C33 1.393(6) . ?
C33 C34 1.381(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.380(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.379(7) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C43 1.367(7) . ?
C41 C42 1.532(7) . ?
C43 C44 1.420(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.464(7) . ?
C45 C49 1.372(7) . ?
C45 S46 1.720(5) . ?
C47 C48 1.335(8) . ?
C47 S46 1.714(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.400(7) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C51 C53 1.376(7) . ?
C51 C52 1.544(8) . ?
C53 C54 1.408(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.476(6) . ?
C55 C59 1.471(6) . ?
C55 S56 1.692(5) . ?
C57 C58 1.334(9) . ?
C57 S56 1.690(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.408(7) . ?
C58 H58A 0.9500 . ?
C59 H59 0.9500 . ?
C61 C63 1.372(6) . ?
C61 C62 1.527(6) . ?
C63 C64 1.424(6) . ?
C63 H63A 0.9500 . ?
C64 C65 1.462(6) . ?
C65 C69 1.366(6) . ?
C65 S66 1.724(4) . ?
C67 C68 1.338(7) . ?
C67 S66 1.701(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.409(6) . ?
C68 H68A 0.9500 . ?
C69 H69A 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O61 Gd1 O41 C41 -68.8(4) . . . . ?
O44 Gd1 O41 C41 21.0(4) . . . . ?
O54 Gd1 O41 C41 -177.4(4) . . . . ?
O64 Gd1 O41 C41 -18.4(5) . . . . ?
O51 Gd1 O41 C41 -155.9(4) . . . . ?
N11 Gd1 O41 C41 129.2(4) . . . . ?
N21 Gd1 O41 C41 80.0(4) . . . . ?
O61 Gd1 O44 C44 51.4(4) . . . . ?
O54 Gd1 O44 C44 165.0(4) . . . . ?
O41 Gd1 O44 C44 -29.0(4) . . . . ?
O64 Gd1 O44 C44 124.0(4) . . . . ?
O51 Gd1 O44 C44 -22.9(6) . . . . ?
N11 Gd1 O44 C44 -103.5(4) . . . . ?
N21 Gd1 O44 C44 -157.7(5) . . . . ?
O61 Gd1 O51 C51 130.2(5) . . . . ?
O44 Gd1 O51 C51 -155.0(4) . . . . ?
O54 Gd1 O51 C51 19.3(4) . . . . ?
O41 Gd1 O51 C51 -149.0(5) . . . . ?
O64 Gd1 O51 C51 68.4(5) . . . . ?
N11 Gd1 O51 C51 -66.1(4) . . . . ?
N21 Gd1 O51 C51 -31.8(5) . . . . ?
O61 Gd1 O54 C54 -97.5(4) . . . . ?
O44 Gd1 O54 C54 157.1(4) . . . . ?
O41 Gd1 O54 C54 3.2(5) . . . . ?
O64 Gd1 O54 C54 -162.0(4) . . . . ?
O51 Gd1 O54 C54 -18.8(4) . . . . ?
N11 Gd1 O54 C54 56.3(4) . . . . ?
N21 Gd1 O54 C54 119.3(4) . . . . ?
O44 Gd1 O61 C61 49.8(4) . . . . ?
O54 Gd1 O61 C61 -88.8(4) . . . . ?
O41 Gd1 O61 C61 122.9(4) . . . . ?
O64 Gd1 O61 C61 -23.5(4) . . . . ?
O51 Gd1 O61 C61 -158.9(4) . . . . ?
N11 Gd1 O61 C61 164.8(4) . . . . ?
N21 Gd1 O61 C61 -4.9(5) . . . . ?
O61 Gd1 O64 C64 18.1(4) . . . . ?
O44 Gd1 O64 C64 -73.9(4) . . . . ?
O54 Gd1 O64 C64 134.0(5) . . . . ?
O41 Gd1 O64 C64 -34.7(5) . . . . ?
O51 Gd1 O64 C64 85.2(5) . . . . ?
N11 Gd1 O64 C64 -167.2(4) . . . . ?
N21 Gd1 O64 C64 -151.0(5) . . . . ?
O61 Gd1 N11 C16 -11.2(5) . . . . ?
O44 Gd1 N11 C16 100.0(4) . . . . ?
O54 Gd1 N11 C16 -123.9(4) . . . . ?
O41 Gd1 N11 C16 30.8(4) . . . . ?
O64 Gd1 N11 C16 179.9(3) . . . . ?
O51 Gd1 N11 C16 -49.2(4) . . . . ?
N21 Gd1 N11 C16 162.1(4) . . . . ?
O61 Gd1 N11 C12 171.8(3) . . . . ?
O44 Gd1 N11 C12 -77.0(4) . . . . ?
O54 Gd1 N11 C12 59.1(3) . . . . ?
O41 Gd1 N11 C12 -146.2(4) . . . . ?
O64 Gd1 N11 C12 2.9(4) . . . . ?
O51 Gd1 N11 C12 133.8(4) . . . . ?
N21 Gd1 N11 C12 -14.9(3) . . . . ?
O61 Gd1 N21 C26 -5.1(4) . . . . ?
O44 Gd1 N21 C26 -63.3(3) . . . . ?
O54 Gd1 N21 C26 90.7(3) . . . . ?
O41 Gd1 N21 C26 -122.0(3) . . . . ?
O64 Gd1 N21 C26 13.3(3) . . . . ?
O51 Gd1 N21 C26 142.4(3) . . . . ?
N11 Gd1 N21 C26 -179.8(4) . . . . ?
O61 Gd1 N21 C22 -155.0(3) . . . . ?
O44 Gd1 N21 C22 146.8(3) . . . . ?
O54 Gd1 N21 C22 -59.2(3) . . . . ?
O41 Gd1 N21 C22 88.1(3) . . . . ?
O64 Gd1 N21 C22 -136.6(3) . . . . ?
O51 Gd1 N21 C22 -7.6(3) . . . . ?
N11 Gd1 N21 C22 30.3(3) . . . . ?
C91 Re1 N24 C25 7.9(4) . . . . ?
C71 Re1 N24 C25 135.4(10) . . . . ?
C81 Re1 N24 C25 -84.5(4) . . . . ?
N31 Re1 N24 C25 -174.4(4) . . . . ?
Cl1 Re1 N24 C25 100.0(4) . . . . ?
C91 Re1 N24 C23 -161.9(3) . . . . ?
C71 Re1 N24 C23 -34.4(12) . . . . ?
C81 Re1 N24 C23 105.7(3) . . . . ?
N31 Re1 N24 C23 15.8(3) . . . . ?
Cl1 Re1 N24 C23 -69.8(3) . . . . ?
C91 Re1 N31 C36 -173.4(13) . . . . ?
C71 Re1 N31 C36 -19.2(4) . . . . ?
C81 Re1 N31 C36 72.6(4) . . . . ?
N24 Re1 N31 C36 168.4(4) . . . . ?
Cl1 Re1 N31 C36 -107.4(4) . . . . ?
C91 Re1 N31 C32 10.5(16) . . . . ?
C71 Re1 N31 C32 164.7(3) . . . . ?
C81 Re1 N31 C32 -103.5(3) . . . . ?
N24 Re1 N31 C32 -7.7(3) . . . . ?
Cl1 Re1 N31 C32 76.5(3) . . . . ?
C16 N11 C12 C13 -5.3(7) . . . . ?
Gd1 N11 C12 C13 171.8(3) . . . . ?
C16 N11 C12 C22 -178.0(4) . . . . ?
Gd1 N11 C12 C22 -0.8(5) . . . . ?
N11 C12 C13 C14 4.4(7) . . . . ?
C22 C12 C13 C14 176.5(4) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
C13 C14 C15 C16 -4.5(8) . . . . ?
C12 N11 C16 C15 1.2(8) . . . . ?
Gd1 N11 C16 C15 -175.9(4) . . . . ?
C14 C15 C16 N11 3.6(9) . . . . ?
C26 N21 C22 C23 -10.8(6) . . . . ?
Gd1 N21 C22 C23 140.2(3) . . . . ?
C26 N21 C22 C12 165.0(4) . . . . ?
Gd1 N21 C22 C12 -44.0(4) . . . . ?
N11 C12 C22 N21 31.0(6) . . . . ?
C13 C12 C22 N21 -141.7(4) . . . . ?
N11 C12 C22 C23 -153.4(4) . . . . ?
C13 C12 C22 C23 33.9(7) . . . . ?
C25 N24 C23 C22 -7.5(6) . . . . ?
Re1 N24 C23 C22 163.0(3) . . . . ?
C25 N24 C23 C32 168.2(4) . . . . ?
Re1 N24 C23 C32 -21.4(5) . . . . ?
N21 C22 C23 N24 15.2(6) . . . . ?
C12 C22 C23 N24 -160.1(4) . . . . ?
N21 C22 C23 C32 -159.9(4) . . . . ?
C12 C22 C23 C32 24.8(7) . . . . ?
C23 N24 C25 C26 -4.0(6) . . . . ?
Re1 N24 C25 C26 -173.5(3) . . . . ?
C22 N21 C26 C25 -0.9(7) . . . . ?
Gd1 N21 C26 C25 -149.2(3) . . . . ?
N24 C25 C26 N21 8.6(7) . . . . ?
C36 N31 C32 C33 -3.5(6) . . . . ?
Re1 N31 C32 C33 172.8(3) . . . . ?
C36 N31 C32 C23 -177.1(4) . . . . ?
Re1 N31 C32 C23 -0.8(5) . . . . ?
N24 C23 C32 N31 14.5(5) . . . . ?
C22 C23 C32 N31 -170.2(4) . . . . ?
N24 C23 C32 C33 -158.7(4) . . . . ?
C22 C23 C32 C33 16.6(7) . . . . ?
N31 C32 C33 C34 3.6(7) . . . . ?
C23 C32 C33 C34 176.5(4) . . . . ?
C32 C33 C34 C35 -1.2(7) . . . . ?
C33 C34 C35 C36 -1.3(8) . . . . ?
C32 N31 C36 C35 1.1(7) . . . . ?
Re1 N31 C36 C35 -175.0(4) . . . . ?
C34 C35 C36 N31 1.4(8) . . . . ?
Gd1 O41 C41 C43 -13.7(8) . . . . ?
Gd1 O41 C41 C42 164.1(4) . . . . ?
O41 C41 C42 F422 32.8(7) . . . . ?
C43 C41 C42 F422 -149.2(5) . . . . ?
O41 C41 C42 F421 -86.9(5) . . . . ?
C43 C41 C42 F421 91.2(6) . . . . ?
O41 C41 C42 F423 153.3(5) . . . . ?
C43 C41 C42 F423 -28.6(8) . . . . ?
O41 C41 C43 C44 -1.6(9) . . . . ?
C42 C41 C43 C44 -179.4(5) . . . . ?
Gd1 O44 C44 C43 27.8(7) . . . . ?
Gd1 O44 C44 C45 -150.5(3) . . . . ?
C41 C43 C44 O44 -4.7(8) . . . . ?
C41 C43 C44 C45 173.5(5) . . . . ?
O44 C44 C45 C49 170.7(5) . . . . ?
C43 C44 C45 C49 -7.6(8) . . . . ?
O44 C44 C45 S46 -3.5(6) . . . . ?
C43 C44 C45 S46 178.1(4) . . . . ?
S46 C47 C48 C49 0.0(7) . . . . ?
C44 C45 C49 C48 -174.8(5) . . . . ?
S46 C45 C49 C48 -0.3(6) . . . . ?
C47 C48 C49 C45 0.2(7) . . . . ?
Gd1 O51 C51 C53 -18.4(9) . . . . ?
Gd1 O51 C51 C52 157.3(4) . . . . ?
O51 C51 C52 F521 31.3(8) . . . . ?
C53 C51 C52 F521 -152.5(6) . . . . ?
O51 C51 C52 F524 154.1(5) . . . . ?
C53 C51 C52 F524 -29.6(8) . . . . ?
O51 C51 C52 F523 -87.8(6) . . . . ?
C53 C51 C52 F523 88.4(6) . . . . ?
O51 C51 C53 C54 3.9(9) . . . . ?
C52 C51 C53 C54 -171.6(5) . . . . ?
Gd1 O54 C54 C53 15.1(7) . . . . ?
Gd1 O54 C54 C55 -161.4(3) . . . . ?
C51 C53 C54 O54 -1.4(8) . . . . ?
C51 C53 C54 C55 175.1(5) . . . . ?
O54 C54 C55 C59 171.4(4) . . . . ?
C53 C54 C55 C59 -5.3(7) . . . . ?
O54 C54 C55 S56 -3.6(6) . . . . ?
C53 C54 C55 S56 179.7(4) . . . . ?
S56 C57 C58 C59 0.7(7) . . . . ?
C57 C58 C59 C55 -1.6(7) . . . . ?
C54 C55 C59 C58 -173.6(5) . . . . ?
S56 C55 C59 C58 1.8(5) . . . . ?
Gd1 O61 C61 C63 20.5(7) . . . . ?
Gd1 O61 C61 C62 -161.7(3) . . . . ?
O61 C61 C62 F621 -60.3(6) . . . . ?
C63 C61 C62 F621 117.7(5) . . . . ?
O61 C61 C62 F623 177.0(4) . . . . ?
C63 C61 C62 F623 -4.9(7) . . . . ?
O61 C61 C62 F622 57.6(6) . . . . ?
C63 C61 C62 F622 -124.4(5) . . . . ?
O61 C61 C63 C64 2.6(8) . . . . ?
C62 C61 C63 C64 -175.0(4) . . . . ?
Gd1 O64 C64 C63 -7.6(7) . . . . ?
Gd1 O64 C64 C65 173.2(3) . . . . ?
C61 C63 C64 O64 -9.0(7) . . . . ?
C61 C63 C64 C65 170.3(4) . . . . ?
O64 C64 C65 C69 168.8(5) . . . . ?
C63 C64 C65 C69 -10.5(8) . . . . ?
O64 C64 C65 S66 -8.6(6) . . . . ?
C63 C64 C65 S66 172.1(4) . . . . ?
S66 C67 C68 C69 1.2(6) . . . . ?
C64 C65 C69 C68 -178.8(5) . . . . ?
S66 C65 C69 C68 -1.2(6) . . . . ?
C67 C68 C69 C65 0.1(7) . . . . ?
C91 Re1 C71 O71 105(9) . . . . ?
C81 Re1 C71 O71 -163(9) . . . . ?
N31 Re1 C71 O71 -72(9) . . . . ?
N24 Re1 C71 O71 -23(10) . . . . ?
Cl1 Re1 C71 O71 12(9) . . . . ?
C91 Re1 C81 O81 78(8) . . . . ?
C71 Re1 C81 O81 -10(8) . . . . ?
N31 Re1 C81 O81 -109(8) . . . . ?
N24 Re1 C81 O81 176(100) . . . . ?
Cl1 Re1 C81 O81 -109(8) . . . . ?
C71 Re1 C91 O91 166(15) . . . . ?
C81 Re1 C91 O91 74(15) . . . . ?
N31 Re1 C91 O91 -40(16) . . . . ?
N24 Re1 C91 O91 -22(15) . . . . ?
Cl1 Re1 C91 O91 -105(15) . . . . ?
C48 C47 S46 C45 -0.1(5) . . . . ?
C49 C45 S46 C47 0.2(4) . . . . ?
C44 C45 S46 C47 175.5(4) . . . . ?
C58 C57 S56 C55 0.3(5) . . . . ?
C59 C55 S56 C57 -1.2(4) . . . . ?
C54 C55 S56 C57 174.5(4) . . . . ?
C68 C67 S66 C65 -1.6(5) . . . . ?
C69 C65 S66 C67 1.6(4) . . . . ?
C64 C65 S66 C67 179.5(4) . . . . ?
