#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2203363.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_2203363
loop_
_publ_author_name
'Jian-Rong Li'
'Li-Zhen Cai'
'Guo-Cong Guo'
'Xian-He Bu'
'Jin-Shun Huang'
_publ_section_title
;
Pentacyanoferrate(III)-\m-cyano-
[triaquatetrakis(dimethylformamide)gadolinium(III)] monohydrate
;
_journal_issue                 3
_journal_name_full             'Acta Crystallographica, Section E'
_journal_page_first            m259
_journal_page_last             m261
_journal_volume                60
_journal_year                  2004
_chemical_formula_iupac        '[Gd Fe (C N)6 (C3 H6 N O)4 (H2 O)3], H2 O'
_chemical_formula_moiety       'C18 H34 Fe Gd N10 O7, H2 O'
_chemical_formula_sum          'C18 H36 Fe Gd N10 O8'
_chemical_formula_weight       733.67
_chemical_melting_point        'not measured'
_chemical_name_systematic
;
Pentacyanoferrate(III)-\m-cyano-triaquatetrakis-
(dimethylformamide)gadolinium(III) hydrate
;
_symmetry_cell_setting         Monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary   direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha              90.00
_cell_angle_beta               96.2590(10)
_cell_angle_gamma              90.00
_cell_formula_units_Z          4
_cell_length_a                 13.99210(10)
_cell_length_b                 8.90300(10)
_cell_length_c                 24.9658(3)
_cell_measurement_reflns_used  951
_cell_measurement_temperature  293(2)
_cell_measurement_theta_max    26.9
_cell_measurement_theta_min    2.8
_cell_volume                   3091.49(6)
_computing_cell_refinement     'SMART and SAINT (Siemens, 1994)'
_computing_data_collection     'MART (Siemens, 1994)'
_computing_data_reduction      SAINT
_computing_molecular_graphics  SHELXTL
_computing_publication_material SHELXTL
_computing_structure_refinement SHELXTL
_computing_structure_solution  'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature    293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type 'Siemens SMART CCD'
_diffrn_measurement_method     \w
_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 0.021
_diffrn_reflns_av_sigmaI/netI  0.053
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_l_max     29
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_number          9861
_diffrn_reflns_theta_full      25.0
_diffrn_reflns_theta_max       25.0
_diffrn_reflns_theta_min       2.1
_diffrn_standards_decay_%      0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time ?
_diffrn_standards_number       0
_exptl_absorpt_coefficient_mu  2.65
_exptl_absorpt_correction_T_max 0.502
_exptl_absorpt_correction_T_min 0.463
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour          orange
_exptl_crystal_density_diffrn  1.576
_exptl_crystal_density_meas    ?
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     prism
_exptl_crystal_F_000           1472
_exptl_crystal_size_max        0.30
_exptl_crystal_size_mid        0.28
_exptl_crystal_size_min        0.26
_refine_diff_density_max       1.07
_refine_diff_density_min       -0.99
_refine_ls_extinction_coef     0.00129(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method   SHELXL97
_refine_ls_goodness_of_fit_ref 1.08
_refine_ls_hydrogen_treatment  mixed
_refine_ls_matrix_type         full
_refine_ls_number_parameters   376
_refine_ls_number_reflns       5403
_refine_ls_number_restraints   0
_refine_ls_restrained_S_all    1.08
_refine_ls_R_factor_all        0.045
_refine_ls_R_factor_gt         0.034
_refine_ls_shift/su_max        0.004
_refine_ls_shift/su_mean       0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0001P)^2^+5.8035P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.072
_refine_ls_wR_factor_ref       0.078
_reflns_number_gt              4563
_reflns_number_total           5403
_reflns_threshold_expression   I>2\s(I)
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Gd1 0.756958(6) 0.094998(9) 0.149631(3) 0.02456(2) Uani d . 1 . . Gd
Fe1 0.756482(16) -0.22457(3) 0.336141(9) 0.02461(6) Uani d . 1 . . Fe
N1 0.75942(11) -0.00316(17) 0.24141(6) 0.0414(5) Uani d . 1 . . N
N2 0.76574(16) -0.4589(2) 0.42759(8) 0.0693(7) Uani d . 1 . . N
N3 0.97625(11) -0.1853(2) 0.35862(8) 0.0526(6) Uani d . 1 . . N
N4 0.53573(11) -0.2348(2) 0.31470(8) 0.0526(6) Uani d . 1 . . N
N5 0.73674(14) 0.02990(19) 0.41876(7) 0.0591(6) Uani d . 1 . . N
N6 0.76835(13) -0.48151(19) 0.25328(7) 0.0534(5) Uani d . 1 . . N
C1 0.75728(12) -0.08286(18) 0.27746(7) 0.0302(5) Uani d . 1 . . C
C2 0.76103(15) -0.3718(2) 0.39356(8) 0.0423(6) Uani d . 1 . . C
C3 0.89481(12) -0.20157(19) 0.34982(7) 0.0330(5) Uani d . 1 . . C
C4 0.61774(13) -0.23377(19) 0.32288(7) 0.0345(5) Uani d . 1 . . C
C5 0.74379(13) -0.06471(19) 0.38783(7) 0.0343(5) Uani d . 1 . . C
C6 0.76558(13) -0.38663(19) 0.28428(7) 0.0355(5) Uani d . 1 . . C
O11 0.91032(9) -0.00879(15) 0.17216(6) 0.0497(4) Uani d . 1 . . O
N11 1.01758(11) -0.19862(15) 0.17360(6) 0.0375(4) Uani d . 1 . . N
C11 0.98804(15) -0.0634(2) 0.16157(9) 0.0498(6) Uani d . 1 . . C
H11A 1.0281 -0.0024 0.1436 0.060 Uiso calc R 1 . . H
C12 0.9633(2) -0.3012(3) 0.20322(11) 0.0780(9) Uani d . 1 . . C
H12A 0.9051 -0.2533 0.2113 0.117 Uiso calc R 1 . . H
H12B 1.0010 -0.3292 0.2362 0.117 Uiso calc R 1 . . H
H12C 0.9477 -0.3893 0.1819 0.117 Uiso calc R 1 . . H
C13 1.10889(17) -0.2555(3) 0.15783(11) 0.0728(8) Uani d . 1 . . C
H13A 1.1388 -0.1791 0.1382 0.109 Uiso calc R 1 . . H
H13B 1.0969 -0.3427 0.1355 0.109 Uiso calc R 1 . . H
H13C 1.1507 -0.2817 0.1895 0.109 Uiso calc R 1 . . H
O21 0.65476(10) 0.17992(17) 0.07426(6) 0.0552(5) Uani d . 1 . . O
N21 0.52028(13) 0.2271(2) 0.01934(7) 0.0661(7) Uani d . 1 . . N
C21 0.56920(19) 0.1999(3) 0.06541(10) 0.0799(10) Uani d . 1 . . C
H21A 0.5344 0.1952 0.0950 0.096 Uiso calc R 1 . . H
C22 0.4180(2) 0.2541(6) 0.01325(16) 0.166(2) Uani d . 1 . . C
H22A 0.3956 0.2606 0.0482 0.249 Uiso calc R 1 . . H
H22B 0.3858 0.1730 -0.0066 0.249 Uiso calc R 1 . . H
H22C 0.4046 0.3466 -0.0058 0.249 Uiso calc R 1 . . H
C23 0.5664(3) 0.2204(6) -0.02893(14) 0.177(2) Uani d . 1 . . C
H23A 0.6341 0.2045 -0.0199 0.265 Uiso calc R 1 . . H
H23B 0.5562 0.3131 -0.0483 0.265 Uiso calc R 1 . . H
H23C 0.5399 0.1389 -0.0510 0.265 Uiso calc R 1 . . H
O31 0.76439(11) -0.12171(15) 0.09430(6) 0.0560(5) Uani d . 1 . . O
N31 0.84303(14) -0.2959(2) 0.05046(8) 0.0702(7) Uani d . 1 . . N
C31 0.82320(17) -0.1603(3) 0.06272(9) 0.0586(7) Uani d . 1 . . C
H31A 0.8555 -0.0841 0.0467 0.070 Uiso calc R 1 . . H
C32 0.7970(3) -0.4209(3) 0.07216(15) 0.1221(16) Uani d . 1 . . C
H32A 0.7535 -0.3860 0.0966 0.183 Uiso calc R 1 . . H
H32B 0.8445 -0.4850 0.0911 0.183 Uiso calc R 1 . . H
H32C 0.7619 -0.4763 0.0434 0.183 Uiso calc R 1 . . H
C33 0.9128(2) -0.3298(4) 0.01325(13) 0.1303(12) Uani d . 1 . . C
H33A 0.9399 -0.2380 0.0015 0.195 Uiso calc R 1 . . H
H33B 0.8818 -0.3825 -0.0174 0.195 Uiso calc R 1 . . H
H33C 0.9630 -0.3914 0.0310 0.195 Uiso calc R 1 . . H
O41 0.61011(9) -0.03425(14) 0.15380(6) 0.0480(4) Uani d . 1 . . O
N41 0.50862(11) -0.22288(17) 0.17106(7) 0.0427(5) Uani d . 1 . . N
C41 0.5908(2) -0.1600(3) 0.16588(11) 0.0877(10) Uani d . 1 . . C
H41A 0.6436 -0.2232 0.1727 0.105 Uiso calc R 1 . . H
C42 0.4227(2) -0.1384(4) 0.16923(17) 0.1362(17) Uani d . 1 . . C
H42A 0.4356 -0.0358 0.1606 0.204 Uiso calc R 1 . . H
H42B 0.3984 -0.1427 0.2037 0.204 Uiso calc R 1 . . H
H42C 0.3759 -0.1793 0.1422 0.204 Uiso calc R 1 . . H
C43 0.4986(3) -0.3799(3) 0.18378(15) 0.1233(16) Uani d . 1 . . C
H43A 0.5599 -0.4286 0.1846 0.185 Uiso calc R 1 . . H
H43B 0.4539 -0.4262 0.1568 0.185 Uiso calc R 1 . . H
H43C 0.4752 -0.3893 0.2184 0.185 Uiso calc R 1 . . H
O1W 0.85266(9) 0.19122(15) 0.08417(5) 0.0453(4) Uani d . 1 . . O
O2W 0.85180(8) 0.29597(14) 0.19204(6) 0.0463(4) Uani d . 1 . . O
O3W 0.65879(9) 0.27871(14) 0.18678(6) 0.0460(4) Uani d . 1 . . O
O4W 0.82773(12) 0.22991(16) -0.02060(5) 0.0576(5) Uani d . 1 . . O
H1WA 0.9072(13) 0.2239(19) 0.0975(7) 0.046(5) Uiso d . 1 . . H
H1WB 0.8378(14) 0.212(2) 0.0476(8) 0.053(6) Uiso d . 1 . . H
H2WA 0.8323(15) 0.366(2) 0.2115(8) 0.058(6) Uiso d . 1 . . H
H2WB 0.9091(18) 0.306(3) 0.1890(10) 0.092(8) Uiso d . 1 . . H
H3WA 0.5975(14) 0.274(2) 0.1901(8) 0.055(6) Uiso d . 1 . . H
H4WA 0.8101(17) 0.136(3) -0.0348(10) 0.085(8) Uiso d . 1 . . H
H3WB 0.6765(15) 0.341(2) 0.2056(8) 0.059(6) Uiso d . 1 . . H
H4WB 0.794(2) 0.308(3) -0.0445(13) 0.138(12) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Gd1 0.02333(4) 0.02492(4) 0.02533(4) 0.00009(4) 0.00220(3) 0.00024(3)
Fe1 0.02103(11) 0.02664(11) 0.02651(11) 0.00055(10) 0.00424(9) 0.00055(10)
N1 0.0393(8) 0.0490(9) 0.0365(8) -0.0004(8) 0.0065(7) 0.0098(7)
N2 0.0991(15) 0.0506(10) 0.0586(11) 0.0024(11) 0.0095(11) 0.0229(9)
N3 0.0259(8) 0.0639(11) 0.0679(11) 0.0040(8) 0.0045(8) 0.0035(9)
N4 0.0245(8) 0.0607(10) 0.0726(12) -0.0013(8) 0.0058(8) 0.0041(9)
N5 0.0777(12) 0.0519(9) 0.0498(10) 0.0015(10) 0.0162(9) -0.0223(8)
N6 0.0549(10) 0.0477(9) 0.0597(10) -0.0036(9) 0.0155(8) -0.0197(8)
C1 0.0241(8) 0.0352(9) 0.0309(8) -0.0022(8) 0.0019(7) -0.0020(8)
C2 0.0482(11) 0.0386(10) 0.0413(10) 0.0007(9) 0.0097(9) 0.0005(9)
C3 0.0281(8) 0.0374(9) 0.0344(9) 0.0058(8) 0.0080(7) 0.0063(8)
C4 0.0288(9) 0.0353(9) 0.0402(10) -0.0011(8) 0.0072(8) 0.0037(8)
C5 0.0287(9) 0.0379(9) 0.0367(9) -0.0011(8) 0.0051(8) 0.0028(8)
C6 0.0307(9) 0.0375(9) 0.0395(9) 0.0028(8) 0.0092(8) -0.0017(8)
O11 0.0370(7) 0.0562(8) 0.0563(8) 0.0208(6) 0.0066(6) 0.0051(7)
N11 0.0368(8) 0.0312(7) 0.0444(9) 0.0098(7) 0.0038(7) 0.0017(7)
C11 0.0440(11) 0.0528(12) 0.0530(12) 0.0046(10) 0.0072(10) 0.0045(10)
C12 0.0874(18) 0.0626(14) 0.0864(18) -0.0077(14) 0.0199(15) 0.0150(13)
C13 0.0647(14) 0.0724(15) 0.0844(17) 0.0257(12) 0.0217(13) 0.0043(13)
O21 0.0401(7) 0.0779(9) 0.0455(8) 0.0071(8) -0.0054(6) 0.0125(7)
N21 0.0400(10) 0.1145(15) 0.0418(10) 0.0105(11) -0.0041(8) 0.0176(10)
C21 0.0626(15) 0.126(2) 0.0510(14) 0.0039(16) 0.0055(12) 0.0204(15)
C22 0.0499(17) 0.311(5) 0.137(3) 0.043(3) 0.0088(19) 0.081(3)
C23 0.105(3) 0.357(6) 0.068(2) 0.009(4) 0.009(2) 0.039(3)
O31 0.0603(9) 0.0449(7) 0.0631(9) -0.0025(7) 0.0088(7) -0.0218(7)
N31 0.0724(12) 0.0618(10) 0.0717(12) 0.0284(10) -0.0139(10) -0.0340(9)
C31 0.0610(14) 0.0553(12) 0.0589(13) 0.0005(12) 0.0034(11) -0.0186(11)
C32 0.178(4) 0.0548(16) 0.127(3) 0.017(2) -0.011(3) -0.0113(17)
C33 0.092(2) 0.169(2) 0.126(2) 0.0545(19) -0.0043(18) -0.0920(17)
O41 0.0422(7) 0.0406(7) 0.0608(8) -0.0169(6) 0.0042(7) 0.0067(7)
N41 0.0372(8) 0.0359(8) 0.0543(10) -0.0134(7) 0.0027(8) 0.0002(7)
C41 0.0928(19) 0.1013(18) 0.0659(17) -0.0461(16) -0.0054(15) -0.0005(15)
C42 0.074(2) 0.176(3) 0.161(3) 0.043(2) 0.025(2) -0.015(3)
C43 0.176(4) 0.0630(17) 0.122(3) -0.020(2) -0.027(3) 0.0146(18)
O1W 0.0397(7) 0.0665(8) 0.0284(6) -0.0157(7) -0.0022(6) 0.0076(6)
O2W 0.0278(6) 0.0488(7) 0.0648(8) -0.0090(6) 0.0165(6) -0.0259(6)
O3W 0.0233(6) 0.0501(7) 0.0651(8) 0.0021(6) 0.0070(6) -0.0209(7)
O4W 0.0843(11) 0.0523(8) 0.0338(7) -0.0072(8) -0.0043(7) 0.0005(6)
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'
Fe Fe 0.3463 0.8444 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O11 Gd1 O21 . . 140.86(5) ?
O11 Gd1 O41 . . 124.98(5) ?
O21 Gd1 O41 . . 74.78(5) ?
O11 Gd1 O31 . . 73.95(5) ?
O21 Gd1 O31 . . 81.84(5) ?
O41 Gd1 O31 . . 74.02(5) ?
O11 Gd1 O1W . . 74.84(5) ?
O21 Gd1 O1W . . 71.03(5) ?
O41 Gd1 O1W . . 139.51(4) ?
O31 Gd1 O1W . . 80.22(5) ?
O11 Gd1 O3W . . 136.57(5) ?
O21 Gd1 O3W . . 76.47(5) ?
O41 Gd1 O3W . . 77.12(4) ?
O31 Gd1 O3W . . 147.52(5) ?
O1W Gd1 O3W . . 114.23(5) ?
O11 Gd1 O2W . . 75.00(4) ?
O21 Gd1 O2W . . 111.73(5) ?
O41 Gd1 O2W . . 141.51(5) ?
O31 Gd1 O2W . . 143.28(5) ?
O1W Gd1 O2W . . 73.14(4) ?
O3W Gd1 O2W . . 68.43(4) ?
O11 Gd1 N1 . . 73.51(5) ?
O21 Gd1 N1 . . 143.68(5) ?
O41 Gd1 N1 . . 73.09(5) ?
O31 Gd1 N1 . . 104.86(5) ?
O1W Gd1 N1 . . 144.94(5) ?
O3W Gd1 N1 . . 80.27(5) ?
O2W Gd1 N1 . . 84.42(5) ?
C1 Fe1 C4 . . 89.23(7) ?
C1 Fe1 C2 . . 177.11(8) ?
C4 Fe1 C2 . . 92.82(8) ?
C1 Fe1 C3 . . 88.65(7) ?
C4 Fe1 C3 . . 176.35(7) ?
C2 Fe1 C3 . . 89.40(8) ?
C1 Fe1 C5 . . 91.94(7) ?
C4 Fe1 C5 . . 88.97(7) ?
C2 Fe1 C5 . . 90.13(8) ?
C3 Fe1 C5 . . 88.13(7) ?
C1 Fe1 C6 . . 88.48(7) ?
C4 Fe1 C6 . . 89.54(7) ?
C2 Fe1 C6 . . 89.50(8) ?
C3 Fe1 C6 . . 93.37(7) ?
C5 Fe1 C6 . . 178.45(8) ?
C1 N1 Gd1 . . 162.60(10) Yes
N1 C1 Fe1 . . 177.2(2) Yes
N2 C2 Fe1 . . 178.6(2) ?
N3 C3 Fe1 . . 178.50(18) ?
N4 C4 Fe1 . . 177.98(17) ?
N5 C5 Fe1 . . 179.56(19) ?
N6 C6 Fe1 . . 178.15(17) ?
C11 O11 Gd1 . . 154.04(14) ?
C11 N11 C12 . . 122.27(18) ?
C11 N11 C13 . . 121.50(18) ?
C12 N11 C13 . . 116.22(17) ?
O11 C11 N11 . . 125.2(2) ?
O11 C11 H11A . . 117.4 ?
N11 C11 H11A . . 117.4 ?
N11 C12 H12A . . 109.5 ?
N11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
N11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N11 C13 H13A . . 109.5 ?
N11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
N11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C21 O21 Gd1 . . 134.10(16) ?
C21 N21 C23 . . 119.8(2) ?
C21 N21 C22 . . 123.1(2) ?
C23 N21 C22 . . 116.9(3) ?
O21 C21 N21 . . 127.4(2) ?
O21 C21 H21A . . 116.3 ?
N21 C21 H21A . . 116.3 ?
N21 C22 H22A . . 109.5 ?
N21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
N21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N21 C23 H23A . . 109.5 ?
N21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
N21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C31 O31 Gd1 . . 131.52(14) ?
C31 N31 C32 . . 121.8(2) ?
C31 N31 C33 . . 121.8(2) ?
C32 N31 C33 . . 116.5(2) ?
O31 C31 N31 . . 125.8(2) ?
O31 C31 H31A . . 117.1 ?
N31 C31 H31A . . 117.1 ?
N31 C32 H32A . . 109.5 ?
N31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
N31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
N31 C33 H33A . . 109.5 ?
N31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
N31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C41 O41 Gd1 . . 133.31(17) ?
C41 N41 C42 . . 121.7(2) ?
C41 N41 C43 . . 123.2(2) ?
C42 N41 C43 . . 114.8(3) ?
O41 C41 N41 . . 130.9(3) ?
O41 C41 H41A . . 114.5 ?
N41 C41 H41A . . 114.5 ?
N41 C42 H42A . . 109.5 ?
N41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
N41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
N41 C43 H43A . . 109.5 ?
N41 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
N41 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
Gd1 O1W H1WA . . 113.7(13) ?
Gd1 O1W H1WB . . 131.4(12) ?
H1WA O1W H1WB . . 114.3(17) ?
Gd1 O2W H2WA . . 126.8(14) ?
Gd1 O2W H2WB . . 122.6(17) ?
H2WA O2W H2WB . . 111(2) ?
Gd1 O3W H3WA . . 128.2(12) ?
Gd1 O3W H3WB . . 125.8(16) ?
H3WA O3W H3WB . . 104(2) ?
H4WA O4W H4WB . . 108(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Gd1 O11 . 2.3480(10) Yes
Gd1 O21 . 2.3600(10) Yes
Gd1 O31 . 2.3820(10) Yes
Gd1 O41 . 2.3670(10) Yes
Gd1 O1W . 2.3820(10) Yes
Gd1 O2W . 2.4040(10) Yes
Gd1 O3W . 2.3870(10) Yes
Gd1 N1 . 2.449(2) Yes
Fe1 C1 . 1.934(2) Yes
Fe1 C4 . 1.9352(18) ?
Fe1 C2 . 1.9384(19) ?
Fe1 C3 . 1.9392(17) ?
Fe1 C5 . 1.9423(18) ?
Fe1 C6 . 1.9520(18) ?
N1 C1 . 1.149(2) Yes
N2 C2 . 1.147(3) ?
N3 C3 . 1.146(2) ?
N4 C4 . 1.143(2) ?
N5 C5 . 1.154(2) ?
N6 C6 . 1.149(2) ?
O11 C11 . 1.246(3) ?
N11 C11 . 1.298(2) ?
N11 C12 . 1.442(3) ?
N11 C13 . 1.467(3) ?
C11 H11A . 0.9300 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
O21 C21 . 1.207(3) ?
N21 C21 . 1.295(3) ?
N21 C23 . 1.429(4) ?
N21 C22 . 1.443(4) ?
C21 H21A . 0.9300 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
O31 C31 . 1.248(3) ?
N31 C31 . 1.283(3) ?
N31 C32 . 1.422(4) ?
N31 C33 . 1.451(4) ?
C31 H31A . 0.9300 ?
C32 H32A . 0.9600 ?
C32 H32B . 0.9600 ?
C32 H32C . 0.9600 ?
C33 H33A . 0.9600 ?
C33 H33B . 0.9600 ?
C33 H33C . 0.9600 ?
O41 C41 . 1.198(3) ?
N41 C41 . 1.298(3) ?
N41 C42 . 1.414(4) ?
N41 C43 . 1.444(3) ?
C41 H41A . 0.9300 ?
C42 H42A . 0.9600 ?
C42 H42B . 0.9600 ?
C42 H42C . 0.9600 ?
C43 H43A . 0.9600 ?
C43 H43B . 0.9600 ?
C43 H43C . 0.9600 ?
O1W H1WA . 0.850(18) ?
O1W H1WB . 0.932(19) ?
O2W H2WA . 0.85(2) ?
O2W H2WB . 0.82(3) ?
O3W H3WA . 0.87(2) ?
O3W H3WB . 0.75(2) ?
O4W H4WA . 0.93(2) ?
O4W H4WB . 1.00(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4W H4WB N5 4_565 1.00(3) 1.84(2) 2.842(3) 176(3) Yes
O1W H1WA N3 2_755 0.85(2) 2.03(2) 2.870(3) 169(2) Yes
O1W H1WB O4W . 0.93(2) 1.70(2) 2.623(2) 170(2) Yes
O2W H2WA N6 1_565 0.85(2) 1.98(2) 2.832(3) 170(2) Yes
O2W H2WB N3 2_755 0.82(3) 2.10(3) 2.842(3) 152(3) Yes
O3W H3WA N4 2_655 0.87(2) 1.86(2) 2.723(3) 172(2) Yes
O4W H4WA N2 4_555 0.93(2) 1.90(2) 2.829(3) 170(2) Yes
O3W H3WB N6 1_565 0.75(2) 2.29(2) 3.015(3) 163(2) Yes