#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:34:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179754 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/50/7005083.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_7005083
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            'C42 H21 Cl F18 Gd N4 O11 Re'
_chemical_formula_weight         1478.53
_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                105.83(3)
_cell_angle_beta                 90.746(19)
_cell_angle_gamma                108.622(17)
_cell_formula_units_Z            2
_cell_length_a                   9.525(2)
_cell_length_b                   13.034(3)
_cell_length_c                   23.796(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2677.1(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       'omega 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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22934
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    3.656
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   'empirical, multi-scan'
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1414
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.568
_refine_diff_density_min         -3.559
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         9403
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1145P)²+7.8773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                6984
_reflns_number_total             9403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616423d.txt
_cod_data_source_block           fudge
_cod_original_cell_volume        2677.0(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005083
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
Re1 Re 0.02918(4) 0.90768(3) 0.115021(18) 0.03350(16) Uani 1 1 d . . .
Cl5 Cl -0.0561(3) 0.7619(3) 0.16668(12) 0.0493(7) Uani 1 1 d . . .
O41 O -0.0542(9) 1.0799(8) 0.2117(4) 0.061(2) Uani 1 1 d . . .
O51 O 0.1464(9) 1.0837(7) 0.0494(4) 0.056(2) Uani 1 1 d . . .
O61 O -0.2883(8) 0.8517(7) 0.0578(3) 0.050(2) Uani 1 1 d . . .
N11 N 0.2499(9) 0.9437(7) 0.1567(4) 0.0339(18) Uani 1 1 d . . .
N21 N 0.1167(9) 0.7785(6) 0.0584(4) 0.0318(18) Uani 1 1 d . . .
N24 N 0.2291(9) 0.6058(7) 0.0084(4) 0.0338(19) Uani 1 1 d . . .
N31 N 0.3862(10) 0.6562(7) 0.1490(4) 0.040(2) Uani 1 1 d . . .
C12 C 0.3272(10) 0.8731(8) 0.1323(4) 0.031(2) Uani 1 1 d . . .
C13 C 0.4752(11) 0.9013(8) 0.1498(5) 0.039(2) Uani 1 1 d . . .
H13A H 0.5280 0.8529 0.1313 0.047 Uiso 1 1 calc R . .
C14 C 0.5494(12) 0.9996(10) 0.1942(5) 0.048(3) Uani 1 1 d . . .
H14A H 0.6519 1.0186 0.2067 0.058 Uiso 1 1 calc R . .
C15 C 0.4693(12) 1.0699(9) 0.2200(5) 0.048(3) Uani 1 1 d . . .
H15A H 0.5155 1.1373 0.2510 0.057 Uiso 1 1 calc R . .
C16 C 0.3218(12) 1.0391(9) 0.1992(5) 0.042(2) Uani 1 1 d . . .
H16A H 0.2683 1.0882 0.2160 0.051 Uiso 1 1 calc R . .
C22 C 0.0500(11) 0.7021(8) 0.0056(4) 0.034(2) Uani 1 1 d . . .
C23 C 0.1128(10) 0.6158(8) -0.0216(4) 0.032(2) Uani 1 1 d . . .
C25 C 0.2879(10) 0.6770(8) 0.0599(4) 0.031(2) Uani 1 1 d . . .
C26 C 0.2415(10) 0.7738(8) 0.0832(4) 0.030(2) Uani 1 1 d . . .
C27 C -0.0745(12) 0.7057(10) -0.0244(5) 0.044(3) Uani 1 1 d . . .
H27A H -0.1210 0.7595 -0.0072 0.053 Uiso 1 1 calc R . .
C28 C -0.1292(12) 0.6306(10) -0.0793(5) 0.045(3) Uani 1 1 d . . .
H28A H -0.2149 0.6326 -0.0993 0.054 Uiso 1 1 calc R . .
C29 C -0.0629(11) 0.5519(9) -0.1064(5) 0.040(2) Uani 1 1 d . . .
H29A H -0.1007 0.5033 -0.1450 0.048 Uiso 1 1 calc R . .
C30 C 0.0553(11) 0.5444(9) -0.0778(4) 0.040(2) Uani 1 1 d . . .
H30A H 0.0995 0.4898 -0.0963 0.048 Uiso 1 1 calc R . .
C32 C 0.3977(11) 0.6486(8) 0.0905(4) 0.033(2) Uani 1 1 d . . .
C33 C 0.5009(11) 0.6093(8) 0.0614(5) 0.040(2) Uani 1 1 d . . .
H33A H 0.5078 0.6059 0.0212 0.048 Uiso 1 1 calc R . .
C34 C 0.5952(13) 0.5746(9) 0.0903(5) 0.046(3) Uani 1 1 d . . .
H34A H 0.6662 0.5459 0.0700 0.056 Uiso 1 1 calc R . .
C35 C 0.5855(13) 0.5819(10) 0.1482(6) 0.052(3) Uani 1 1 d . . .
H35A H 0.6498 0.5587 0.1689 0.063 Uiso 1 1 calc R . .
C36 C 0.4806(12) 0.6236(9) 0.1761(5) 0.043(3) Uani 1 1 d . . .
H36A H 0.4752 0.6293 0.2166 0.051 Uiso 1 1 calc R . .
C41 C -0.0210(12) 1.0170(10) 0.1755(5) 0.041(2) Uani 1 1 d . . .
C51 C 0.1030(11) 1.0175(9) 0.0735(5) 0.040(2) Uani 1 1 d . . .
C61 C -0.1675(13) 0.8714(9) 0.0784(5) 0.040(3) Uani 1 1 d . . .
Gd1 Gd 0.16499(9) -0.31695(6) 0.32033(3) 0.0621(2) Uani 1 1 d . . .
O1 O -0.0734(13) -0.3080(11) 0.2885(5) 0.094(4) Uani 1 1 d . . .
O2 O 0.1860(10) -0.2957(7) 0.2241(4) 0.060(2) Uani 1 1 d . . .
O111 O 0.2860(13) -0.3737(10) 0.3873(4) 0.086(3) Uani 1 1 d . . .
O115 O 0.0661(15) -0.2751(11) 0.4097(4) 0.098(4) Uani 1 1 d . . .
O121 O 0.4247(13) -0.2225(8) 0.3228(4) 0.077(3) Uani 1 1 d . . .
O125 O 0.2005(17) -0.1247(10) 0.3431(5) 0.098(4) Uani 1 1 d . . .
O131 O 0.2258(10) -0.4778(7) 0.2648(4) 0.059(2) Uani 1 1 d . . .
O135 O -0.0303(12) -0.4860(8) 0.3214(4) 0.068(3) Uani 1 1 d . . .
C112 C 0.264(3) -0.391(3) 0.4335(9) 0.140(10) Uani 1 1 d . . .
C113 C 0.147(3) -0.383(3) 0.4651(14) 0.163(10) Uiso 1 1 d . . .
H11A H 0.1155 -0.4241 0.4929 0.196 Uiso 1 1 calc R . .
C114 C 0.072(3) -0.305(2) 0.4526(13) 0.137(8) Uiso 1 1 d . . .
C116 C 0.377(4) -0.451(3) 0.4534(15) 0.145(9) Uiso 1 1 d . . .
C122 C 0.503(2) -0.1235(13) 0.3319(7) 0.082(5) Uani 1 1 d D . .
C123 C 0.457(3) -0.0289(15) 0.3432(9) 0.115(7) Uani 1 1 d . . .
H12A H 0.5283 0.0425 0.3454 0.138 Uiso 1 1 calc R . .
C124 C 0.312(3) -0.0345(17) 0.3513(8) 0.108(8) Uani 1 1 d D . .
C126 C 0.668(2) -0.1066(15) 0.3257(9) 0.116(8) Uani 1 1 d D . .
C127 C 0.266(4) 0.076(3) 0.3570(16) 0.166(11) Uiso 1 1 d D . .
C132 C 0.1909(15) -0.5769(10) 0.2694(5) 0.051(3) Uani 1 1 d . . .
C133 C 0.0677(16) -0.6352(12) 0.2939(6) 0.065(4) Uani 1 1 d . . .
H13B H 0.0554 -0.7095 0.2955 0.079 Uiso 1 1 calc R . .
C134 C -0.0365(16) -0.5838(15) 0.3158(6) 0.069(4) Uani 1 1 d . . .
C136 C 0.2911(18) -0.6420(12) 0.2417(7) 0.069(4) Uani 1 1 d . . .
C137 C -0.1768(17) -0.6570(15) 0.3362(7) 0.074(4) Uani 1 1 d . . .
F11 F 0.3561(19) -0.5423(16) 0.4175(8) 0.177(6) Uiso 1 1 d . . .
F12 F 0.335(3) -0.472(2) 0.5020(11) 0.243(10) Uiso 1 1 d . . .
F13 F 0.501(3) -0.381(2) 0.4624(10) 0.233(9) Uiso 1 1 d . . .
F21 F 0.7509(16) 0.0030(13) 0.3344(7) 0.145(5) Uiso 1 1 d . . .
F22 F 0.7308(17) -0.1430(13) 0.3616(7) 0.151(5) Uiso 1 1 d . . .
F23 F 0.6917(14) -0.1628(11) 0.2739(6) 0.129(4) Uiso 1 1 d . . .
F24 F 0.1603(19) 0.0616(14) 0.3176(8) 0.167(6) Uiso 1 1 d . . .
F25 F 0.365(2) 0.1557(17) 0.3632(8) 0.189(7) Uiso 1 1 d . . .
F26 F 0.195(2) 0.0843(16) 0.4081(9) 0.198(7) Uiso 1 1 d . . .
F31 F 0.3230(13) -0.6998(8) 0.2743(4) 0.102(3) Uani 1 1 d U . .
F32 F 0.2216(14) -0.7254(11) 0.1917(4) 0.117(4) Uani 1 1 d U . .
F33 F 0.4151(14) -0.5805(10) 0.2282(8) 0.166(7) Uani 1 1 d U . .
F34 F -0.1891(12) -0.6114(12) 0.3887(4) 0.134(5) Uani 1 1 d U . .
F35 F -0.2970(12) -0.6600(11) 0.3054(5) 0.124(4) Uani 1 1 d U . .
F36 F -0.1854(17) -0.7580(11) 0.3273(9) 0.186(8) Uani 1 1 d U . .
C201 C 0.5561(16) 1.1722(13) 0.0548(7) 0.066(4) Uani 1 1 d . . .
H20A H 0.4809 1.1485 0.0229 0.079 Uiso 1 1 calc R . .
C202 C 0.6634(16) 1.1257(12) 0.0498(7) 0.068(4) Uani 1 1 d . . .
H20B H 0.6652 1.0699 0.0147 0.082 Uiso 1 1 calc R . .
C203 C 0.7743(15) 1.1609(13) 0.0978(7) 0.067(4) Uani 1 1 d . . .
H20C H 0.8491 1.1267 0.0959 0.081 Uiso 1 1 calc R . .
C204 C 0.7732(15) 1.2438(14) 0.1463(7) 0.071(4) Uani 1 1 d . . .
H20D H 0.8504 1.2701 0.1778 0.085 Uiso 1 1 calc R . .
C205 C 0.6623(18) 1.2899(13) 0.1507(7) 0.072(4) Uani 1 1 d . . .
H20E H 0.6603 1.3471 0.1851 0.086 Uiso 1 1 calc R . .
C206 C 0.5518(17) 1.2509(15) 0.1034(9) 0.080(5) Uani 1 1 d . . .
H20F H 0.4726 1.2809 0.1059 0.096 Uiso 1 1 calc R . .
F16 F -0.153(2) -0.2927(19) 0.4799(10) 0.212(8) Uiso 1 1 d . . .
F15 F -0.065(3) -0.346(2) 0.5324(11) 0.253(10) Uiso 1 1 d . . .
F14 F -0.004(3) -0.180(2) 0.5106(13) 0.253(11) Uiso 1 1 d . . .
C117 C 0.009(4) -0.232(4) 0.5411(17) 0.190(14) Uiso 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'
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'
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'
H H 0.0000 0.0000 '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
C61 Re1 C41 85.3(4) . . ?
C61 Re1 C51 89.6(4) . . ?
C41 Re1 C51 90.3(5) . . ?
C61 Re1 N11 178.3(4) . . ?
C41 Re1 N11 95.5(4) . . ?
C51 Re1 N11 92.0(4) . . ?
C61 Re1 N21 104.5(4) . . ?
C41 Re1 N21 168.8(4) . . ?
C51 Re1 N21 95.4(4) . . ?
N11 Re1 N21 74.6(3) . . ?
C61 Re1 Cl5 92.2(3) . . ?
C41 Re1 Cl5 92.2(3) . . ?
C51 Re1 Cl5 177.1(3) . . ?
N11 Re1 Cl5 86.2(2) . . ?
N21 Re1 Cl5 81.96(19) . . ?
C16 N11 C12 118.4(8) . . ?
C16 N11 Re1 123.3(7) . . ?
C12 N11 Re1 117.6(6) . . ?
C26 N21 C22 119.5(8) . . ?
C26 N21 Re1 113.9(6) . . ?
C22 N21 Re1 126.5(7) . . ?
C25 N24 C23 120.6(9) . . ?
C36 N31 C32 117.2(9) . . ?
C13 C12 N11 120.6(9) . . ?
C13 C12 C26 124.6(9) . . ?
N11 C12 C26 114.5(8) . . ?
C12 C13 C14 121.0(10) . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
C13 C14 C15 118.2(10) . . ?
C13 C14 H14A 120.9 . . ?
C15 C14 H14A 120.9 . . ?
C16 C15 C14 118.3(10) . . ?
C16 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
N11 C16 C15 123.4(10) . . ?
N11 C16 H16A 118.3 . . ?
C15 C16 H16A 118.3 . . ?
N21 C22 C27 122.8(9) . . ?
N21 C22 C23 119.0(9) . . ?
C27 C22 C23 118.1(9) . . ?
N24 C23 C30 120.9(9) . . ?
N24 C23 C22 119.4(9) . . ?
C30 C23 C22 119.8(9) . . ?
N24 C25 C26 120.3(9) . . ?
N24 C25 C32 115.1(8) . . ?
C26 C25 C32 124.7(9) . . ?
N21 C26 C25 119.8(9) . . ?
N21 C26 C12 116.6(8) . . ?
C25 C26 C12 123.6(9) . . ?
C28 C27 C22 119.4(10) . . ?
C28 C27 H27A 120.3 . . ?
C22 C27 H27A 120.3 . . ?
C27 C28 C29 122.0(10) . . ?
C27 C28 H28A 119.0 . . ?
C29 C28 H28A 119.0 . . ?
C30 C29 C28 120.0(10) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C23 120.7(10) . . ?
C29 C30 H30A 119.7 . . ?
C23 C30 H30A 119.7 . . ?
C33 C32 N31 121.5(9) . . ?
C33 C32 C25 121.2(9) . . ?
N31 C32 C25 117.2(8) . . ?
C32 C33 C34 119.9(11) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C35 C34 C33 119.3(11) . . ?
C35 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C34 C35 C36 118.7(11) . . ?
C34 C35 H35A 120.6 . . ?
C36 C35 H35A 120.6 . . ?
N31 C36 C35 123.3(10) . . ?
N31 C36 H36A 118.3 . . ?
C35 C36 H36A 118.3 . . ?
O41 C41 Re1 178.1(11) . . ?
O51 C51 Re1 179.1(10) . . ?
O61 C61 Re1 177.7(9) . . ?
O125 Gd1 O115 75.5(4) . . ?
O125 Gd1 O111 116.4(5) . . ?
O115 Gd1 O111 72.5(4) . . ?
O125 Gd1 O121 73.2(4) . . ?
O115 Gd1 O121 115.4(4) . . ?
O111 Gd1 O121 73.5(4) . . ?
O125 Gd1 O2 81.1(3) . . ?
O115 Gd1 O2 147.8(4) . . ?
O111 Gd1 O2 138.8(3) . . ?
O121 Gd1 O2 77.3(3) . . ?
O125 Gd1 O135 137.3(4) . . ?
O115 Gd1 O135 73.5(4) . . ?
O111 Gd1 O135 80.8(4) . . ?
O121 Gd1 O135 147.8(3) . . ?
O2 Gd1 O135 112.3(3) . . ?
O125 Gd1 O131 149.3(4) . . ?
O115 Gd1 O131 133.4(4) . . ?
O111 Gd1 O131 72.7(3) . . ?
O121 Gd1 O131 82.7(3) . . ?
O2 Gd1 O131 75.3(3) . . ?
O135 Gd1 O131 71.1(3) . . ?
O125 Gd1 O1 75.3(5) . . ?
O115 Gd1 O1 78.6(4) . . ?
O111 Gd1 O1 143.9(3) . . ?
O121 Gd1 O1 140.2(4) . . ?
O2 Gd1 O1 74.3(3) . . ?
O135 Gd1 O1 70.5(4) . . ?
O131 Gd1 O1 115.7(4) . . ?
C112 O111 Gd1 136.3(13) . . ?
C114 O115 Gd1 132.1(17) . . ?
C122 O121 Gd1 134.4(11) . . ?
C124 O125 Gd1 135.8(12) . . ?
C132 O131 Gd1 130.8(8) . . ?
C134 O135 Gd1 134.1(10) . . ?
O111 C112 C113 127(2) . . ?
O111 C112 C116 112.7(19) . . ?
C113 C112 C116 119(2) . . ?
C112 C113 C114 115(3) . . ?
C112 C113 H11A 122.5 . . ?
C114 C113 H11A 122.5 . . ?
O115 C114 C113 130(3) . . ?
F13 C116 F11 118(3) . . ?
F13 C116 F12 110(3) . . ?
F11 C116 F12 106(3) . . ?
F13 C116 C112 107(3) . . ?
F11 C116 C112 109(3) . . ?
F12 C116 C112 106(3) . . ?
O121 C122 C123 127.3(19) . . ?
O121 C122 C126 114.1(16) . . ?
C123 C122 C126 118.6(17) . . ?
C124 C123 C122 123.1(19) . . ?
C124 C123 H12A 118.4 . . ?
C122 C123 H12A 118.4 . . ?
O125 C124 C123 125.8(16) . . ?
O125 C124 C127 113(2) . . ?
C123 C124 C127 119(2) . . ?
F22 C126 F23 103(2) . . ?
F22 C126 F21 106.3(16) . . ?
F23 C126 F21 106.5(18) . . ?
F22 C126 C122 114.3(18) . . ?
F23 C126 C122 113.4(15) . . ?
F21 C126 C122 112.8(19) . . ?
F25 C127 F24 114(3) . . ?
F25 C127 F26 109(3) . . ?
F24 C127 F26 102(3) . . ?
F25 C127 C124 113(3) . . ?
F24 C127 C124 114(3) . . ?
F26 C127 C124 102(2) . . ?
O131 C132 C133 128.3(12) . . ?
O131 C132 C136 114.7(11) . . ?
C133 C132 C136 116.9(11) . . ?
C134 C133 C132 120.1(13) . . ?
C134 C133 H13B 119.9 . . ?
C132 C133 H13B 119.9 . . ?
O135 C134 C133 127.8(14) . . ?
O135 C134 C137 115.0(15) . . ?
C133 C134 C137 117.2(15) . . ?
F33 C136 F31 108.3(14) . . ?
F33 C136 F32 106.7(15) . . ?
F31 C136 F32 101.7(11) . . ?
F33 C136 C132 114.6(12) . . ?
F31 C136 C132 112.7(12) . . ?
F32 C136 C132 111.8(12) . . ?
F36 C137 F34 112.0(16) . . ?
F36 C137 F35 105.7(16) . . ?
F34 C137 F35 105.2(15) . . ?
F36 C137 C134 114.2(15) . . ?
F34 C137 C134 110.6(14) . . ?
F35 C137 C134 108.6(12) . . ?
C206 C201 C202 121.7(15) . . ?
C206 C201 H20A 119.1 . . ?
C202 C201 H20A 119.1 . . ?
C201 C202 C203 118.7(15) . . ?
C201 C202 H20B 120.6 . . ?
C203 C202 H20B 120.6 . . ?
C204 C203 C202 119.6(14) . . ?
C204 C203 H20C 120.2 . . ?
C202 C203 H20C 120.2 . . ?
C203 C204 C205 120.7(14) . . ?
C203 C204 H20D 119.7 . . ?
C205 C204 H20D 119.7 . . ?
C204 C205 C206 118.4(15) . . ?
C204 C205 H20E 120.8 . . ?
C206 C205 H20E 120.8 . . ?
C201 C206 C205 120.8(14) . . ?
C201 C206 H20F 119.6 . . ?
C205 C206 H20F 119.6 . . ?
F14 F16 C117 36.6(13) . . ?
C117 F14 F16 84(3) . . ?
F14 C117 F15 126(4) . . ?
F14 C117 F16 60(2) . . ?
F15 C117 F16 67(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
Re1 C61 1.912(12) . ?
Re1 C41 1.914(11) . ?
Re1 C51 1.916(11) . ?
Re1 N11 2.164(8) . ?
Re1 N21 2.243(8) . ?
Re1 Cl5 2.469(3) . ?
O41 C41 1.141(13) . ?
O51 C51 1.135(12) . ?
O61 C61 1.166(13) . ?
N11 C16 1.339(13) . ?
N11 C12 1.371(13) . ?
N21 C26 1.346(13) . ?
N21 C22 1.367(13) . ?
N24 C25 1.306(12) . ?
N24 C23 1.370(13) . ?
N31 C36 1.335(14) . ?
N31 C32 1.377(13) . ?
C12 C13 1.366(14) . ?
C12 C26 1.477(14) . ?
C13 C14 1.386(15) . ?
C13 H13A 0.9500 . ?
C14 C15 1.396(16) . ?
C14 H14A 0.9500 . ?
C15 C16 1.375(15) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C22 C27 1.397(15) . ?
C22 C23 1.445(14) . ?
C23 C30 1.390(14) . ?
C25 C26 1.440(13) . ?
C25 C32 1.462(14) . ?
C27 C28 1.377(15) . ?
C27 H27A 0.9500 . ?
C28 C29 1.389(16) . ?
C28 H28A 0.9500 . ?
C29 C30 1.352(15) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C32 C33 1.361(14) . ?
C33 C34 1.377(16) . ?
C33 H33A 0.9500 . ?
C34 C35 1.362(17) . ?
C34 H34A 0.9500 . ?
C35 C36 1.379(16) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
Gd1 O125 2.323(12) . ?
Gd1 O115 2.335(10) . ?
Gd1 O111 2.356(10) . ?
Gd1 O121 2.377(11) . ?
Gd1 O2 2.385(8) . ?
Gd1 O135 2.393(10) . ?
Gd1 O131 2.400(8) . ?
Gd1 O1 2.432(12) . ?
O111 C112 1.192(19) . ?
O115 C114 1.19(3) . ?
O121 C122 1.223(17) . ?
O125 C124 1.27(3) . ?
O131 C132 1.263(14) . ?
O135 C134 1.227(18) . ?
C112 C113 1.37(3) . ?
C112 C116 1.64(4) . ?
C113 C114 1.51(4) . ?
C113 H11A 0.9500 . ?
C116 F13 1.21(3) . ?
C116 F11 1.22(3) . ?
C116 F12 1.30(3) . ?
C122 C123 1.40(3) . ?
C122 C126 1.53(2) . ?
C123 C124 1.38(3) . ?
C123 H12A 0.9500 . ?
C124 C127 1.60(3) . ?
C126 F22 1.31(2) . ?
C126 F23 1.32(2) . ?
C126 F21 1.35(2) . ?
C127 F25 1.13(3) . ?
C127 F24 1.30(3) . ?
C127 F26 1.39(3) . ?
C132 C133 1.409(18) . ?
C132 C136 1.514(19) . ?
C133 C134 1.40(2) . ?
C133 H13B 0.9500 . ?
C134 C137 1.54(2) . ?
C136 F33 1.299(17) . ?
C136 F31 1.312(15) . ?
C136 F32 1.361(18) . ?
C137 F36 1.25(2) . ?
C137 F34 1.255(18) . ?
C137 F35 1.335(18) . ?
C201 C206 1.33(2) . ?
C201 C202 1.34(2) . ?
C201 H20A 0.9500 . ?
C202 C203 1.41(2) . ?
C202 H20B 0.9500 . ?
C203 C204 1.35(2) . ?
C203 H20C 0.9500 . ?
C204 C205 1.36(2) . ?
C204 H20D 0.9500 . ?
C205 C206 1.40(2) . ?
C205 H20E 0.9500 . ?
C206 H20F 0.9500 . ?
F16 F14 1.66(3) . ?
F16 C117 1.91(4) . ?
F15 C117 1.38(4) . ?
F14 C117 1.15(4) . ?
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
C61 Re1 N11 C16 -134(13) . . . . ?
C41 Re1 N11 C16 -18.3(9) . . . . ?
C51 Re1 N11 C16 72.1(9) . . . . ?
N21 Re1 N11 C16 167.2(9) . . . . ?
Cl5 Re1 N11 C16 -110.1(8) . . . . ?
C61 Re1 N11 C12 56(13) . . . . ?
C41 Re1 N11 C12 171.7(7) . . . . ?
C51 Re1 N11 C12 -97.9(7) . . . . ?
N21 Re1 N11 C12 -2.9(6) . . . . ?
Cl5 Re1 N11 C12 79.8(6) . . . . ?
C61 Re1 N21 C26 -166.7(6) . . . . ?
C41 Re1 N21 C26 -17(2) . . . . ?
C51 Re1 N21 C26 102.4(6) . . . . ?
N11 Re1 N21 C26 11.8(6) . . . . ?
Cl5 Re1 N21 C26 -76.5(6) . . . . ?
C61 Re1 N21 C22 8.0(8) . . . . ?
C41 Re1 N21 C22 157.3(18) . . . . ?
C51 Re1 N21 C22 -83.0(8) . . . . ?
N11 Re1 N21 C22 -173.5(8) . . . . ?
Cl5 Re1 N21 C22 98.2(7) . . . . ?
C16 N11 C12 C13 -1.9(14) . . . . ?
Re1 N11 C12 C13 168.7(7) . . . . ?
C16 N11 C12 C26 -176.2(8) . . . . ?
Re1 N11 C12 C26 -5.7(10) . . . . ?
N11 C12 C13 C14 2.5(15) . . . . ?
C26 C12 C13 C14 176.3(9) . . . . ?
C12 C13 C14 C15 -0.9(16) . . . . ?
C13 C14 C15 C16 -1.2(17) . . . . ?
C12 N11 C16 C15 -0.4(16) . . . . ?
Re1 N11 C16 C15 -170.3(9) . . . . ?
C14 C15 C16 N11 1.9(17) . . . . ?
C26 N21 C22 C27 -176.1(9) . . . . ?
Re1 N21 C22 C27 9.5(13) . . . . ?
C26 N21 C22 C23 1.9(12) . . . . ?
Re1 N21 C22 C23 -172.5(6) . . . . ?
C25 N24 C23 C30 176.3(8) . . . . ?
C25 N24 C23 C22 -3.4(12) . . . . ?
N21 C22 C23 N24 5.9(13) . . . . ?
C27 C22 C23 N24 -176.0(8) . . . . ?
N21 C22 C23 C30 -173.8(8) . . . . ?
C27 C22 C23 C30 4.3(13) . . . . ?
C23 N24 C25 C26 -6.4(12) . . . . ?
C23 N24 C25 C32 172.4(8) . . . . ?
C22 N21 C26 C25 -11.6(12) . . . . ?
Re1 N21 C26 C25 163.5(6) . . . . ?
C22 N21 C26 C12 166.1(8) . . . . ?
Re1 N21 C26 C12 -18.9(9) . . . . ?
N24 C25 C26 N21 14.3(13) . . . . ?
C32 C25 C26 N21 -164.3(8) . . . . ?
N24 C25 C26 C12 -163.2(8) . . . . ?
C32 C25 C26 C12 18.2(13) . . . . ?
C13 C12 C26 N21 -157.4(9) . . . . ?
N11 C12 C26 N21 16.6(11) . . . . ?
C13 C12 C26 C25 20.1(14) . . . . ?
N11 C12 C26 C25 -165.8(8) . . . . ?
N21 C22 C27 C28 175.6(9) . . . . ?
C23 C22 C27 C28 -2.4(14) . . . . ?
C22 C27 C28 C29 -1.0(16) . . . . ?
C27 C28 C29 C30 2.7(16) . . . . ?
C28 C29 C30 C23 -0.8(15) . . . . ?
N24 C23 C30 C29 177.6(9) . . . . ?
C22 C23 C30 C29 -2.7(14) . . . . ?
C36 N31 C32 C33 0.0(14) . . . . ?
C36 N31 C32 C25 176.0(8) . . . . ?
N24 C25 C32 C33 41.8(12) . . . . ?
C26 C25 C32 C33 -139.5(9) . . . . ?
N24 C25 C32 N31 -134.1(9) . . . . ?
C26 C25 C32 N31 44.6(13) . . . . ?
N31 C32 C33 C34 1.0(15) . . . . ?
C25 C32 C33 C34 -174.8(9) . . . . ?
C32 C33 C34 C35 -1.1(16) . . . . ?
C33 C34 C35 C36 0.3(17) . . . . ?
C32 N31 C36 C35 -0.9(15) . . . . ?
C34 C35 C36 N31 0.8(17) . . . . ?
C61 Re1 C41 O41 57(32) . . . . ?
C51 Re1 C41 O41 146(32) . . . . ?
N11 Re1 C41 O41 -122(32) . . . . ?
N21 Re1 C41 O41 -94(31) . . . . ?
Cl5 Re1 C41 O41 -35(32) . . . . ?
C61 Re1 C51 O51 90(66) . . . . ?
C41 Re1 C51 O51 5(66) . . . . ?
N11 Re1 C51 O51 -90(66) . . . . ?
N21 Re1 C51 O51 -165(100) . . . . ?
Cl5 Re1 C51 O51 -142(61) . . . . ?
C41 Re1 C61 O61 -6(24) . . . . ?
C51 Re1 C61 O61 -97(24) . . . . ?
N11 Re1 C61 O61 110(24) . . . . ?
N21 Re1 C61 O61 168(24) . . . . ?
Cl5 Re1 C61 O61 86(24) . . . . ?
O125 Gd1 O111 C112 79(3) . . . . ?
O115 Gd1 O111 C112 16(3) . . . . ?
O121 Gd1 O111 C112 140(3) . . . . ?
O2 Gd1 O111 C112 -173(2) . . . . ?
O135 Gd1 O111 C112 -59(3) . . . . ?
O131 Gd1 O111 C112 -132(3) . . . . ?
O1 Gd1 O111 C112 -22(3) . . . . ?
O125 Gd1 O115 C114 -139(2) . . . . ?
O111 Gd1 O115 C114 -15(2) . . . . ?
O121 Gd1 O115 C114 -76(2) . . . . ?
O2 Gd1 O115 C114 176(2) . . . . ?
O135 Gd1 O115 C114 70(2) . . . . ?
O131 Gd1 O115 C114 29(2) . . . . ?
O1 Gd1 O115 C114 143(2) . . . . ?
O125 Gd1 O121 C122 -0.7(14) . . . . ?
O115 Gd1 O121 C122 -65.0(15) . . . . ?
O111 Gd1 O121 C122 -125.8(15) . . . . ?
O2 Gd1 O121 C122 83.6(15) . . . . ?
O135 Gd1 O121 C122 -164.4(13) . . . . ?
O131 Gd1 O121 C122 160.1(15) . . . . ?
O1 Gd1 O121 C122 38.2(17) . . . . ?
O115 Gd1 O125 C124 121.5(17) . . . . ?
O111 Gd1 O125 C124 59.9(17) . . . . ?
O121 Gd1 O125 C124 -1.3(16) . . . . ?
O2 Gd1 O125 C124 -80.7(17) . . . . ?
O135 Gd1 O125 C124 165.9(15) . . . . ?
O131 Gd1 O125 C124 -41(2) . . . . ?
O1 Gd1 O125 C124 -156.7(17) . . . . ?
O125 Gd1 O131 C132 170.5(11) . . . . ?
O115 Gd1 O131 C132 14.1(13) . . . . ?
O111 Gd1 O131 C132 57.5(11) . . . . ?
O121 Gd1 O131 C132 132.5(11) . . . . ?
O2 Gd1 O131 C132 -148.8(11) . . . . ?
O135 Gd1 O131 C132 -28.4(10) . . . . ?
O1 Gd1 O131 C132 -84.6(11) . . . . ?
O125 Gd1 O135 C134 -169.0(12) . . . . ?
O115 Gd1 O135 C134 -124.0(13) . . . . ?
O111 Gd1 O135 C134 -49.6(13) . . . . ?
O121 Gd1 O135 C134 -12.3(15) . . . . ?
O2 Gd1 O135 C134 89.6(13) . . . . ?
O131 Gd1 O135 C134 25.2(12) . . . . ?
O1 Gd1 O135 C134 152.5(13) . . . . ?
Gd1 O111 C112 C113 1(5) . . . . ?
Gd1 O111 C112 C116 170.1(15) . . . . ?
O111 C112 C113 C114 -24(5) . . . . ?
C116 C112 C113 C114 167(3) . . . . ?
Gd1 O115 C114 C113 0(4) . . . . ?
C112 C113 C114 O115 25(5) . . . . ?
O111 C112 C116 F13 67(4) . . . . ?
C113 C112 C116 F13 -123(3) . . . . ?
O111 C112 C116 F11 -62(4) . . . . ?
C113 C112 C116 F11 109(3) . . . . ?
O111 C112 C116 F12 -176(3) . . . . ?
C113 C112 C116 F12 -5(4) . . . . ?
Gd1 O121 C122 C123 -2(3) . . . . ?
Gd1 O121 C122 C126 -177.4(11) . . . . ?
O121 C122 C123 C124 7(3) . . . . ?
C126 C122 C123 C124 -178.0(19) . . . . ?
Gd1 O125 C124 C123 6(3) . . . . ?
Gd1 O125 C124 C127 171.6(16) . . . . ?
C122 C123 C124 O125 -9(4) . . . . ?
C122 C123 C124 C127 -173(2) . . . . ?
O121 C122 C126 F22 -60(2) . . . . ?
C123 C122 C126 F22 124(2) . . . . ?
O121 C122 C126 F23 57(2) . . . . ?
C123 C122 C126 F23 -119(2) . . . . ?
O121 C122 C126 F21 178.3(15) . . . . ?
C123 C122 C126 F21 2(3) . . . . ?
O125 C124 C127 F25 -179(3) . . . . ?
C123 C124 C127 F25 -12(4) . . . . ?
O125 C124 C127 F24 -46(3) . . . . ?
C123 C124 C127 F24 121(3) . . . . ?
O125 C124 C127 F26 64(3) . . . . ?
C123 C124 C127 F26 -129(2) . . . . ?
Gd1 O131 C132 C133 24.0(19) . . . . ?
Gd1 O131 C132 C136 -159.7(9) . . . . ?
O131 C132 C133 C134 2(2) . . . . ?
C136 C132 C133 C134 -174.7(13) . . . . ?
Gd1 O135 C134 C133 -15(2) . . . . ?
Gd1 O135 C134 C137 164.2(9) . . . . ?
C132 C133 C134 O135 -7(2) . . . . ?
C132 C133 C134 C137 173.9(12) . . . . ?
O131 C132 C136 F33 14(2) . . . . ?
C133 C132 C136 F33 -169.6(15) . . . . ?
O131 C132 C136 F31 138.1(13) . . . . ?
C133 C132 C136 F31 -45.2(18) . . . . ?
O131 C132 C136 F32 -108.0(13) . . . . ?
C133 C132 C136 F32 68.8(15) . . . . ?
O135 C134 C137 F36 176.3(16) . . . . ?
C133 C134 C137 F36 -4(2) . . . . ?
O135 C134 C137 F34 -56.3(19) . . . . ?
C133 C134 C137 F34 123.3(17) . . . . ?
O135 C134 C137 F35 58.7(18) . . . . ?
C133 C134 C137 F35 -121.7(16) . . . . ?
C206 C201 C202 C203 0(2) . . . . ?
C201 C202 C203 C204 -2.8(19) . . . . ?
C202 C203 C204 C205 3.1(19) . . . . ?
C203 C204 C205 C206 -1(2) . . . . ?
C202 C201 C206 C205 2(2) . . . . ?
C204 C205 C206 C201 -1(2) . . . . ?
F16 F14 C117 F15 13(5) . . . . ?
F14 F16 C117 F15 -169(4) . . . . ?
