# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_complex1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H22 Gd Mn0.50 O13'
_chemical_formula_weight         510.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2014(6)
_cell_length_b                   10.2761(6)
_cell_length_c                   11.3982(10)
_cell_angle_alpha                111.426(7)
_cell_angle_beta                 108.079(7)
_cell_angle_gamma                93.090(6)
_cell_volume                     834.76(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2705
_cell_measurement_theta_min      3.7060
_cell_measurement_theta_max      28.4210

_exptl_crystal_description       cubic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             501
_exptl_absorpt_coefficient_mu    4.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4736
_exptl_absorpt_correction_T_max  0.5586
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5565
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3274
_reflns_number_gt                3079
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0356P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3274
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0693
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.91506(2) 0.58147(2) 0.168020(17) 0.01007(8) Uani 1 1 d . . .
Mn1 Mn 1.0000 0.5000 0.5000 0.01115(19) Uani 1 2 d S . .
O8 O 1.1064(4) 0.6324(3) 0.0684(3) 0.0162(7) Uani 1 1 d . . .
O2 O 0.8288(4) 0.5563(3) 0.3444(3) 0.0154(6) Uani 1 1 d . . .
O3 O 0.7849(4) 0.3328(3) 0.4555(3) 0.0175(7) Uani 1 1 d . . .
O7 O 1.2661(4) 0.6576(3) -0.0464(3) 0.0198(7) Uani 1 1 d . . .
O12 O 0.6011(4) 0.2067(3) 0.1726(3) 0.0230(7) Uani 1 1 d G . .
H12A H 0.6485 0.2537 0.1401 0.034 Uiso 1 1 d G . .
H12B H 0.6521 0.2405 0.2577 0.034 Uiso 1 1 d G . .
O4 O 1.1449(4) 0.7254(3) 0.3668(3) 0.0194(7) Uani 1 1 d . . .
O6 O 1.1041(4) 0.4220(3) 0.2097(3) 0.0175(7) Uani 1 1 d . . .
O5 O 1.0636(4) 0.3301(3) 0.3497(3) 0.0183(7) Uani 1 1 d . . .
O1 O 0.6126(4) 0.5819(3) 0.1894(3) 0.0182(7) Uani 1 1 d . . .
C8 C 1.2263(5) 0.7060(5) 0.0576(4) 0.0148(9) Uani 1 1 d . . .
C4 C 0.7649(5) 0.2548(5) 0.5154(4) 0.0147(9) Uani 1 1 d . . .
C3 C 0.6197(6) 0.1235(5) 0.4365(5) 0.0286(12) Uani 1 1 d . . .
H3A H 0.5254 0.1418 0.3703 0.043 Uiso 1 1 calc R . .
H3B H 0.5743 0.1020 0.4987 0.043 Uiso 1 1 calc R . .
H3C H 0.6662 0.0423 0.3897 0.043 Uiso 1 1 calc R . .
C2 C 0.6675(5) 0.5669(4) 0.2984(4) 0.0144(9) Uani 1 1 d . . .
C1 C 0.5527(6) 0.5651(6) 0.3773(5) 0.0256(11) Uani 1 1 d . . .
H1A H 0.5253 0.4683 0.3714 0.038 Uiso 1 1 calc R . .
H1B H 0.4443 0.5956 0.3405 0.038 Uiso 1 1 calc R . .
H1C H 0.6132 0.6300 0.4719 0.038 Uiso 1 1 calc R . .
C6 C 1.0994(5) 0.3208(5) 0.2478(4) 0.0151(9) Uani 1 1 d . . .
C7 C 1.3224(7) 0.8452(5) 0.1687(5) 0.0282(12) Uani 1 1 d . . .
H7A H 1.4298 0.8316 0.2275 0.042 Uiso 1 1 calc R . .
H7B H 1.2488 0.8851 0.2210 0.042 Uiso 1 1 calc R . .
H7C H 1.3520 0.9108 0.1308 0.042 Uiso 1 1 calc R . .
O10 O 0.7182(4) 0.6097(3) -0.0273(3) 0.0175(7) Uani 1 1 d . . .
H10A H 0.6181 0.5585 -0.0536 0.026 Uiso 1 1 d R . .
H10B H 0.7592 0.5834 -0.0906 0.026 Uiso 1 1 d R . .
O9 O 0.8821(4) 0.8288(4) 0.2423(3) 0.0302(8) Uani 1 1 d . . .
H9A H 0.9715 0.8802 0.3111 0.045 Uiso 1 1 d R . .
H9B H 0.7908 0.8372 0.2634 0.045 Uiso 1 1 d R . .
O11 O 1.0954(6) 0.0950(4) 0.4315(4) 0.0372(10) Uani 1 1 d G . .
H11A H 1.0934 0.1614 0.4037 0.056 Uiso 1 1 d G . .
H11B H 1.0814 0.1253 0.5072 0.056 Uiso 1 1 d G . .
C5 C 1.1367(9) 0.1828(6) 0.1675(6) 0.0414(15) Uani 1 1 d . . .
H5A H 1.0991 0.1687 0.0726 0.062 Uiso 1 1 calc R . .
H5B H 1.0733 0.1050 0.1758 0.062 Uiso 1 1 calc R . .
H5C H 1.2624 0.1839 0.2012 0.062 Uiso 1 1 calc R . .
O13 O 0.6963(5) -0.0567(4) 0.0800(4) 0.0358(9) Uani 1 1 d G . .
H13A H 0.7035 -0.1096 0.1232 0.054 Uiso 1 1 d G . .
H13B H 0.631(10) 0.019(9) 0.091(8) 0.08(3) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O4 2.340(3) . ?
Gd1 O8 2.340(3) . ?
Gd1 O6 2.387(3) . ?
Gd1 O2 2.420(3) . ?
Gd1 O9 2.428(4) . ?
Gd1 O10 2.437(3) . ?
Gd1 O7 2.450(3) 2_765 ?
Gd1 O1 2.567(3) . ?
Gd1 O8 2.731(3) 2_765 ?
Gd1 C2 2.891(4) . ?
Gd1 C8 2.985(4) 2_765 ?
Mn1 O5 2.173(3) 2_766 ?
Mn1 O5 2.173(3) . ?
Mn1 O2 2.178(3) 2_766 ?
Mn1 O2 2.178(3) . ?
Mn1 O3 2.192(3) . ?
Mn1 O3 2.192(3) 2_766 ?
O8 C8 1.272(5) . ?
O8 Gd1 2.731(3) 2_765 ?
O2 C2 1.290(5) . ?
O3 C4 1.261(5) . ?
O7 C8 1.259(5) . ?
O7 Gd1 2.450(3) 2_765 ?
O4 C4 1.249(5) 2_766 ?
O6 C6 1.268(5) . ?
O5 C6 1.256(5) . ?
O1 C2 1.254(5) . ?
C8 C7 1.485(6) . ?
C8 Gd1 2.985(4) 2_765 ?
C4 O4 1.249(5) 2_766 ?
C4 C3 1.524(5) . ?
C2 C1 1.494(6) . ?
C6 C5 1.488(7) . ?

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
O4 Gd1 O8 82.42(10) . . ?
O4 Gd1 O6 76.01(11) . . ?
O8 Gd1 O6 83.07(11) . . ?
O4 Gd1 O2 75.99(10) . . ?
O8 Gd1 O2 156.87(10) . . ?
O6 Gd1 O2 83.76(10) . . ?
O4 Gd1 O9 68.69(11) . . ?
O8 Gd1 O9 88.76(12) . . ?
O6 Gd1 O9 144.52(10) . . ?
O2 Gd1 O9 91.01(12) . . ?
O4 Gd1 O10 136.84(10) . . ?
O8 Gd1 O10 77.56(10) . . ?
O6 Gd1 O10 137.32(11) . . ?
O2 Gd1 O10 124.33(10) . . ?
O9 Gd1 O10 73.01(11) . . ?
O4 Gd1 O7 142.83(10) . 2_765 ?
O8 Gd1 O7 114.69(10) . 2_765 ?
O6 Gd1 O7 73.92(11) . 2_765 ?
O2 Gd1 O7 79.50(10) . 2_765 ?
O9 Gd1 O7 139.56(11) . 2_765 ?
O10 Gd1 O7 80.26(10) . 2_765 ?
O4 Gd1 O1 114.12(11) . . ?
O8 Gd1 O1 148.72(10) . . ?
O6 Gd1 O1 125.56(10) . . ?
O2 Gd1 O1 51.92(9) . . ?
O9 Gd1 O1 74.42(11) . . ?
O10 Gd1 O1 72.42(9) . . ?
O7 Gd1 O1 68.82(11) 2_765 . ?
O4 Gd1 O8 134.44(11) . 2_765 ?
O8 Gd1 O8 65.23(10) . 2_765 ?
O6 Gd1 O8 69.28(9) . 2_765 ?
O2 Gd1 O8 126.53(9) . 2_765 ?
O9 Gd1 O8 136.70(10) . 2_765 ?
O10 Gd1 O8 68.09(10) . 2_765 ?
O7 Gd1 O8 49.48(9) 2_765 2_765 ?
O1 Gd1 O8 109.90(9) . 2_765 ?
O4 Gd1 C2 95.31(11) . . ?
O8 Gd1 C2 170.24(11) . . ?
O6 Gd1 C2 105.66(11) . . ?
O2 Gd1 C2 26.24(11) . . ?
O9 Gd1 C2 81.59(12) . . ?
O10 Gd1 C2 98.10(11) . . ?
O7 Gd1 C2 72.66(11) 2_765 . ?
O1 Gd1 C2 25.68(10) . . ?
O8 Gd1 C2 121.55(10) 2_765 . ?
O4 Gd1 C8 146.63(12) . 2_765 ?
O8 Gd1 C8 90.44(11) . 2_765 ?
O6 Gd1 C8 70.78(11) . 2_765 ?
O2 Gd1 C8 103.03(11) . 2_765 ?
O9 Gd1 C8 144.02(11) . 2_765 ?
O10 Gd1 C8 71.72(11) . 2_765 ?
O7 Gd1 C8 24.31(11) 2_765 2_765 ?
O1 Gd1 C8 88.39(11) . 2_765 ?
O8 Gd1 C8 25.21(10) 2_765 2_765 ?
C2 Gd1 C8 96.52(11) . 2_765 ?
O5 Mn1 O5 180.000(1) 2_766 . ?
O5 Mn1 O2 90.99(11) 2_766 2_766 ?
O5 Mn1 O2 89.01(11) . 2_766 ?
O5 Mn1 O2 89.01(11) 2_766 . ?
O5 Mn1 O2 90.99(11) . . ?
O2 Mn1 O2 180.0 2_766 . ?
O5 Mn1 O3 96.95(12) 2_766 . ?
O5 Mn1 O3 83.05(12) . . ?
O2 Mn1 O3 91.33(11) 2_766 . ?
O2 Mn1 O3 88.67(11) . . ?
O5 Mn1 O3 83.05(12) 2_766 2_766 ?
O5 Mn1 O3 96.95(12) . 2_766 ?
O2 Mn1 O3 88.67(11) 2_766 2_766 ?
O2 Mn1 O3 91.33(11) . 2_766 ?
O3 Mn1 O3 180.00(13) . 2_766 ?
C8 O8 Gd1 156.6(3) . . ?
C8 O8 Gd1 88.6(2) . 2_765 ?
Gd1 O8 Gd1 114.77(10) . 2_765 ?
C2 O2 Mn1 139.2(3) . . ?
C2 O2 Gd1 97.7(2) . . ?
Mn1 O2 Gd1 122.42(13) . . ?
C4 O3 Mn1 132.2(3) . . ?
C8 O7 Gd1 102.4(2) . 2_765 ?
C4 O4 Gd1 147.3(3) 2_766 . ?
C6 O6 Gd1 135.9(3) . . ?
C6 O5 Mn1 133.6(3) . . ?
C2 O1 Gd1 91.8(2) . . ?
O7 C8 O8 119.3(4) . . ?
O7 C8 C7 120.5(4) . . ?
O8 C8 C7 120.2(4) . . ?
O7 C8 Gd1 53.3(2) . 2_765 ?
O8 C8 Gd1 66.2(2) . 2_765 ?
C7 C8 Gd1 171.5(3) . 2_765 ?
O4 C4 O3 125.8(4) 2_766 . ?
O4 C4 C3 117.0(4) 2_766 . ?
O3 C4 C3 117.2(4) . . ?
O1 C2 O2 118.6(4) . . ?
O1 C2 C1 121.8(4) . . ?
O2 C2 C1 119.6(4) . . ?
O1 C2 Gd1 62.6(2) . . ?
O2 C2 Gd1 56.0(2) . . ?
C1 C2 Gd1 175.0(3) . . ?
O5 C6 O6 123.5(4) . . ?
O5 C6 C5 117.8(4) . . ?
O6 C6 C5 118.7(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
O4 Gd1 O8 C8 -31.5(7) . . . . ?
O6 Gd1 O8 C8 -108.3(7) . . . . ?
O2 Gd1 O8 C8 -52.5(8) . . . . ?
O9 Gd1 O8 C8 37.1(7) . . . . ?
O10 Gd1 O8 C8 110.0(7) . . . . ?
O7 Gd1 O8 C8 -177.0(7) 2_765 . . . ?
O1 Gd1 O8 C8 93.6(7) . . . . ?
O8 Gd1 O8 C8 -178.6(8) 2_765 . . . ?
C2 Gd1 O8 C8 45.6(10) . . . . ?
C8 Gd1 O8 C8 -178.8(7) 2_765 . . . ?
O4 Gd1 O8 Gd1 147.06(14) . . . 2_765 ?
O6 Gd1 O8 Gd1 70.34(12) . . . 2_765 ?
O2 Gd1 O8 Gd1 126.1(2) . . . 2_765 ?
O9 Gd1 O8 Gd1 -144.27(13) . . . 2_765 ?
O10 Gd1 O8 Gd1 -71.40(12) . . . 2_765 ?
O7 Gd1 O8 Gd1 1.62(16) 2_765 . . 2_765 ?
O1 Gd1 O8 Gd1 -87.8(2) . . . 2_765 ?
O8 Gd1 O8 Gd1 0.0 2_765 . . 2_765 ?
C2 Gd1 O8 Gd1 -135.8(5) . . . 2_765 ?
C8 Gd1 O8 Gd1 -0.24(13) 2_765 . . 2_765 ?
O5 Mn1 O2 C2 -58.5(4) 2_766 . . . ?
O5 Mn1 O2 C2 121.5(4) . . . . ?
O2 Mn1 O2 C2 0(100) 2_766 . . . ?
O3 Mn1 O2 C2 38.5(4) . . . . ?
O3 Mn1 O2 C2 -141.5(4) 2_766 . . . ?
O5 Mn1 O2 Gd1 133.43(15) 2_766 . . . ?
O5 Mn1 O2 Gd1 -46.57(15) . . . . ?
O2 Mn1 O2 Gd1 0(100) 2_766 . . . ?
O3 Mn1 O2 Gd1 -129.59(16) . . . . ?
O3 Mn1 O2 Gd1 50.41(16) 2_766 . . . ?
O4 Gd1 O2 C2 136.2(3) . . . . ?
O8 Gd1 O2 C2 157.7(3) . . . . ?
O6 Gd1 O2 C2 -146.7(2) . . . . ?
O9 Gd1 O2 C2 68.5(2) . . . . ?
O10 Gd1 O2 C2 -1.5(3) . . . . ?
O7 Gd1 O2 C2 -72.0(2) 2_765 . . . ?
O1 Gd1 O2 C2 -0.7(2) . . . . ?
O8 Gd1 O2 C2 -88.3(3) 2_765 . . . ?
C8 Gd1 O2 C2 -78.1(3) 2_765 . . . ?
O4 Gd1 O2 Mn1 -51.62(15) . . . . ?
O8 Gd1 O2 Mn1 -30.1(4) . . . . ?
O6 Gd1 O2 Mn1 25.47(15) . . . . ?
O9 Gd1 O2 Mn1 -119.35(16) . . . . ?
O10 Gd1 O2 Mn1 170.65(12) . . . . ?
O7 Gd1 O2 Mn1 100.21(16) 2_765 . . . ?
O1 Gd1 O2 Mn1 171.4(2) . . . . ?
O8 Gd1 O2 Mn1 83.87(16) 2_765 . . . ?
C2 Gd1 O2 Mn1 172.2(3) . . . . ?
C8 Gd1 O2 Mn1 94.05(16) 2_765 . . . ?
O5 Mn1 O3 C4 -80.4(4) 2_766 . . . ?
O5 Mn1 O3 C4 99.6(4) . . . . ?
O2 Mn1 O3 C4 10.7(4) 2_766 . . . ?
O2 Mn1 O3 C4 -169.3(4) . . . . ?
O3 Mn1 O3 C4 45(100) 2_766 . . . ?
O8 Gd1 O4 C4 -139.3(6) . . . 2_766 ?
O6 Gd1 O4 C4 -54.6(6) . . . 2_766 ?
O2 Gd1 O4 C4 32.3(6) . . . 2_766 ?
O9 Gd1 O4 C4 129.0(6) . . . 2_766 ?
O10 Gd1 O4 C4 158.0(6) . . . 2_766 ?
O7 Gd1 O4 C4 -17.9(7) 2_765 . . 2_766 ?
O1 Gd1 O4 C4 68.4(6) . . . 2_766 ?
O8 Gd1 O4 C4 -95.6(6) 2_765 . . 2_766 ?
C2 Gd1 O4 C4 50.2(6) . . . 2_766 ?
C8 Gd1 O4 C4 -60.2(7) 2_765 . . 2_766 ?
O4 Gd1 O6 C6 108.4(4) . . . . ?
O8 Gd1 O6 C6 -167.7(4) . . . . ?
O2 Gd1 O6 C6 31.4(4) . . . . ?
O9 Gd1 O6 C6 114.3(4) . . . . ?
O10 Gd1 O6 C6 -104.6(4) . . . . ?
O7 Gd1 O6 C6 -49.5(4) 2_765 . . . ?
O1 Gd1 O6 C6 -1.4(4) . . . . ?
O8 Gd1 O6 C6 -101.6(4) 2_765 . . . ?
C2 Gd1 O6 C6 16.8(4) . . . . ?
C8 Gd1 O6 C6 -74.8(4) 2_765 . . . ?
O5 Mn1 O5 C6 20(100) 2_766 . . . ?
O2 Mn1 O5 C6 -137.0(4) 2_766 . . . ?
O2 Mn1 O5 C6 43.0(4) . . . . ?
O3 Mn1 O5 C6 131.6(4) . . . . ?
O3 Mn1 O5 C6 -48.4(4) 2_766 . . . ?
O4 Gd1 O1 C2 -45.8(3) . . . . ?
O8 Gd1 O1 C2 -163.1(2) . . . . ?
O6 Gd1 O1 C2 43.9(3) . . . . ?
O2 Gd1 O1 C2 0.7(2) . . . . ?
O9 Gd1 O1 C2 -103.3(3) . . . . ?
O10 Gd1 O1 C2 -180.0(3) . . . . ?
O7 Gd1 O1 C2 93.9(3) 2_765 . . . ?
O8 Gd1 O1 C2 122.1(2) 2_765 . . . ?
C8 Gd1 O1 C2 108.7(3) 2_765 . . . ?
Gd1 O7 C8 O8 -4.8(5) 2_765 . . . ?
Gd1 O7 C8 C7 173.1(4) 2_765 . . . ?
Gd1 O8 C8 O7 -177.0(5) . . . . ?
Gd1 O8 C8 O7 4.2(4) 2_765 . . . ?
Gd1 O8 C8 C7 5.0(10) . . . . ?
Gd1 O8 C8 C7 -173.7(4) 2_765 . . . ?
Gd1 O8 C8 Gd1 178.7(7) . . . 2_765 ?
Mn1 O3 C4 O4 15.0(7) . . . 2_766 ?
Mn1 O3 C4 C3 -164.1(3) . . . . ?
Gd1 O1 C2 O2 -1.2(4) . . . . ?
Gd1 O1 C2 C1 177.1(4) . . . . ?
Mn1 O2 C2 O1 -168.5(3) . . . . ?
Gd1 O2 C2 O1 1.3(4) . . . . ?
Mn1 O2 C2 C1 13.1(7) . . . . ?
Gd1 O2 C2 C1 -177.0(4) . . . . ?
Mn1 O2 C2 Gd1 -169.9(4) . . . . ?
O4 Gd1 C2 O1 138.9(2) . . . . ?
O8 Gd1 C2 O1 62.9(7) . . . . ?
O6 Gd1 C2 O1 -144.2(2) . . . . ?
O2 Gd1 C2 O1 -178.7(4) . . . . ?
O9 Gd1 C2 O1 71.4(3) . . . . ?
O10 Gd1 C2 O1 0.0(3) . . . . ?
O7 Gd1 C2 O1 -77.1(3) 2_765 . . . ?
O8 Gd1 C2 O1 -69.2(3) 2_765 . . . ?
C8 Gd1 C2 O1 -72.4(3) 2_765 . . . ?
O4 Gd1 C2 O2 -42.4(2) . . . . ?
O8 Gd1 C2 O2 -118.4(6) . . . . ?
O6 Gd1 C2 O2 34.5(3) . . . . ?
O9 Gd1 C2 O2 -109.9(2) . . . . ?
O10 Gd1 C2 O2 178.7(2) . . . . ?
O7 Gd1 C2 O2 101.6(3) 2_765 . . . ?
O1 Gd1 C2 O2 178.7(4) . . . . ?
O8 Gd1 C2 O2 109.5(2) 2_765 . . . ?
C8 Gd1 C2 O2 106.4(2) 2_765 . . . ?
O4 Gd1 C2 C1 -11(4) . . . . ?
O8 Gd1 C2 C1 -87(4) . . . . ?
O6 Gd1 C2 C1 66(4) . . . . ?
O2 Gd1 C2 C1 31(4) . . . . ?
O9 Gd1 C2 C1 -79(4) . . . . ?
O10 Gd1 C2 C1 -150(4) . . . . ?
O7 Gd1 C2 C1 133(4) 2_765 . . . ?
O1 Gd1 C2 C1 -150(4) . . . . ?
O8 Gd1 C2 C1 141(4) 2_765 . . . ?
C8 Gd1 C2 C1 138(4) 2_765 . . . ?
Mn1 O5 C6 O6 -0.5(6) . . . . ?
Mn1 O5 C6 C5 180.0(4) . . . . ?
Gd1 O6 C6 O5 -50.1(6) . . . . ?
Gd1 O6 C6 C5 129.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O12 H12A O7 0.85 1.89 2.734(4) 172.8 2_765
O10 H10B O6 0.85 2.00 2.827(4) 163.6 2_765
O12 H12B O3 0.85 1.99 2.840(4) 174.9 .
O10 H10A O1 0.85 2.08 2.882(4) 157.3 2_665
O9 H9A O11 0.85 2.11 2.833(5) 141.5 1_565
O11 H11A O5 0.85 2.04 2.887(5) 171.9 .
O13 H13A O9 0.85 1.97 2.676(5) 139.8 1_545
O13 H13B O12 0.96(9) 1.88(9) 2.775(6) 154(6) .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.150
_database_code_depnum_ccdc_archive 'CCDC 1006167'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H22 Co0.50 Gd N0 O13'
_chemical_formula_weight         512.97

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1656(5)
_cell_length_b                   10.2359(7)
_cell_length_c                   11.3405(6)
_cell_angle_alpha                111.699(6)
_cell_angle_beta                 108.094(5)
_cell_angle_gamma                92.947(5)
_cell_volume                     822.17(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4464
_cell_measurement_theta_min      3.2820
_cell_measurement_theta_max      28.5080

_exptl_crystal_description       cubic
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             503
_exptl_absorpt_coefficient_mu    4.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4610
_exptl_absorpt_correction_T_max  0.6573
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5394
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         25.99
_reflns_number_total             3218
_reflns_number_gt                3096
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0257P)²+0.5179P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3218
_refine_ls_number_parameters     220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0521
_refine_ls_wR_factor_gt          0.0516
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001

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 0.913170(17) 0.581643(14) 0.168524(12) 0.00961(6) Uani 1 1 d . . .
Co1 Co 1.0000 0.5000 0.5000 0.00975(12) Uani 1 2 d S . .
O10 O 0.7157(3) 0.6070(2) -0.0296(2) 0.0171(5) Uani 1 1 d . . .
H10A H 0.7686 0.6023 -0.0845 0.026 Uiso 1 1 d R . .
H10B H 0.6840 0.6876 -0.0045 0.026 Uiso 1 1 d R . .
O4 O 0.8580(3) 0.2736(2) 0.6314(2) 0.0206(5) Uani 1 1 d . . .
O9 O 0.8817(3) 0.8303(3) 0.2437(3) 0.0283(6) Uani 1 1 d . . .
H9A H 0.8825 0.8604 0.3246 0.042 Uiso 1 1 d R . .
H9B H 0.7849 0.8372 0.1919 0.042 Uiso 1 1 d R . .
O8 O 1.1052(3) 0.6335(2) 0.0692(2) 0.0167(5) Uani 1 1 d . . .
O12 O 0.6989(3) 0.9440(3) 0.0792(3) 0.0339(6) Uani 1 1 d G . .
H12A H 0.6658 1.0238 0.1067 0.051 Uiso 1 1 d G . .
H12B H 0.6198 0.8856 0.0062 0.051 Uiso 1 1 d G . .
O1 O 0.6149(3) 0.5829(2) 0.1947(2) 0.0173(5) Uani 1 1 d . . .
O7 O 1.2694(3) 0.6579(2) -0.0433(2) 0.0183(5) Uani 1 1 d . . .
O11 O 0.6031(3) 0.2083(3) 0.1726(2) 0.0222(5) Uani 1 1 d G . .
H11A H 0.6679 0.2430 0.2561 0.033 Uiso 1 1 d G . .
H11B H 0.6501 0.2412 0.1297 0.033 Uiso 1 1 d G . .
O5 O 1.0648(3) 0.3359(2) 0.3571(2) 0.0162(5) Uani 1 1 d . . .
O2 O 0.8320(3) 0.5513(2) 0.3463(2) 0.0139(4) Uani 1 1 d . . .
O6 O 1.1047(3) 0.4232(2) 0.2119(2) 0.0166(5) Uani 1 1 d . . .
O3 O 0.7924(3) 0.3378(2) 0.4563(2) 0.0157(4) Uani 1 1 d . . .
C3 C 0.6209(5) 0.1281(4) 0.4326(3) 0.0268(8) Uani 1 1 d . . .
H3A H 0.6603 0.0507 0.3723 0.040 Uiso 1 1 calc R . .
H3B H 0.5195 0.1538 0.3783 0.040 Uiso 1 1 calc R . .
H3C H 0.5877 0.0960 0.4948 0.040 Uiso 1 1 calc R . .
O13 O 0.0989(4) 0.0981(3) 0.4366(3) 0.0334(6) Uani 1 1 d G . .
H13A H 0.0326 0.0217 0.3728 0.050 Uiso 1 1 d G . .
H13B H 0.0746 0.1692 0.4174 0.050 Uiso 1 1 d G . .
C8 C 1.2274(4) 0.7066(3) 0.0603(3) 0.0146(6) Uani 1 1 d . . .
C4 C 0.7684(4) 0.2575(3) 0.5137(3) 0.0137(6) Uani 1 1 d . . .
C1 C 0.5560(4) 0.5627(4) 0.3821(3) 0.0242(8) Uani 1 1 d . . .
H1A H 0.5318 0.4659 0.3776 0.036 Uiso 1 1 calc R . .
H1B H 0.4454 0.5902 0.3431 0.036 Uiso 1 1 calc R . .
H1C H 0.6145 0.6301 0.4770 0.036 Uiso 1 1 calc R . .
C6 C 1.0984(4) 0.3243(3) 0.2532(3) 0.0142(6) Uani 1 1 d . . .
C2 C 0.6721(4) 0.5657(3) 0.3036(3) 0.0137(6) Uani 1 1 d . . .
C7 C 1.3258(5) 0.8455(4) 0.1734(4) 0.0285(8) Uani 1 1 d . . .
H7A H 1.4421 0.8334 0.2224 0.043 Uiso 1 1 calc R . .
H7B H 1.2615 0.8780 0.2357 0.043 Uiso 1 1 calc R . .
H7C H 1.3389 0.9168 0.1368 0.043 Uiso 1 1 calc R . .
C5 C 1.1365(6) 0.1832(4) 0.1740(4) 0.0368(10) Uani 1 1 d . . .
H5A H 1.2597 0.1795 0.2162 0.055 Uiso 1 1 calc R . .
H5B H 1.1139 0.1724 0.0805 0.055 Uiso 1 1 calc R . .
H5C H 1.0608 0.1054 0.1736 0.055 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O4 2.330(2) 2_766 ?
Gd1 O8 2.337(2) . ?
Gd1 O6 2.385(2) . ?
Gd1 O9 2.422(2) . ?
Gd1 O2 2.424(2) . ?
Gd1 O10 2.437(2) . ?
Gd1 O7 2.446(2) 2_765 ?
Gd1 O1 2.544(2) . ?
Gd1 O8 2.732(2) 2_765 ?
Gd1 C2 2.877(3) . ?
Gd1 C8 2.982(3) 2_765 ?
Co1 O5 2.083(2) . ?
Co1 O5 2.083(2) 2_766 ?
Co1 O3 2.111(2) 2_766 ?
Co1 O3 2.111(2) . ?
Co1 O2 2.112(2) 2_766 ?
Co1 O2 2.112(2) . ?
O4 C4 1.251(4) . ?
O4 Gd1 2.330(2) 2_766 ?
O8 C8 1.268(3) . ?
O8 Gd1 2.732(2) 2_765 ?
O1 C2 1.260(4) . ?
O7 C8 1.257(4) . ?
O7 Gd1 2.446(2) 2_765 ?
O5 C6 1.256(4) . ?
O2 C2 1.281(4) . ?
O6 C6 1.269(4) . ?
O3 C4 1.264(4) . ?
C3 C4 1.516(4) . ?
C8 C7 1.486(4) . ?
C8 Gd1 2.982(3) 2_765 ?
C1 C2 1.494(4) . ?
C6 C5 1.500(5) . ?

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
O4 Gd1 O8 82.49(7) 2_766 . ?
O4 Gd1 O6 75.68(8) 2_766 . ?
O8 Gd1 O6 83.17(7) . . ?
O4 Gd1 O9 68.32(8) 2_766 . ?
O8 Gd1 O9 88.21(8) . . ?
O6 Gd1 O9 143.77(8) . . ?
O4 Gd1 O2 75.56(7) 2_766 . ?
O8 Gd1 O2 155.90(7) . . ?
O6 Gd1 O2 81.89(7) . . ?
O9 Gd1 O2 92.76(8) . . ?
O4 Gd1 O10 137.30(7) 2_766 . ?
O8 Gd1 O10 77.41(7) . . ?
O6 Gd1 O10 137.11(7) . . ?
O9 Gd1 O10 73.73(8) . . ?
O2 Gd1 O10 125.91(7) . . ?
O4 Gd1 O7 143.49(8) 2_766 2_765 ?
O8 Gd1 O7 114.52(7) . 2_765 ?
O6 Gd1 O7 74.79(8) . 2_765 ?
O9 Gd1 O7 139.63(8) . 2_765 ?
O2 Gd1 O7 79.45(7) . 2_765 ?
O10 Gd1 O7 79.16(7) . 2_765 ?
O4 Gd1 O1 112.88(8) 2_766 . ?
O8 Gd1 O1 149.66(7) . . ?
O6 Gd1 O1 125.06(7) . . ?
O9 Gd1 O1 74.81(8) . . ?
O2 Gd1 O1 52.18(7) . . ?
O10 Gd1 O1 73.81(7) . . ?
O7 Gd1 O1 69.19(7) 2_765 . ?
O4 Gd1 O8 134.25(8) 2_766 2_765 ?
O8 Gd1 O8 65.12(8) . 2_765 ?
O6 Gd1 O8 69.42(7) . 2_765 ?
O9 Gd1 O8 136.71(8) . 2_765 ?
O2 Gd1 O8 125.64(7) . 2_765 ?
O10 Gd1 O8 67.74(7) . 2_765 ?
O7 Gd1 O8 49.41(6) 2_765 2_765 ?
O1 Gd1 O8 111.16(7) . 2_765 ?
O4 Gd1 C2 94.14(8) 2_766 . ?
O8 Gd1 C2 170.76(8) . . ?
O6 Gd1 C2 104.40(8) . . ?
O9 Gd1 C2 82.55(9) . . ?
O2 Gd1 C2 26.23(8) . . ?
O10 Gd1 C2 99.76(8) . . ?
O7 Gd1 C2 73.12(8) 2_765 . ?
O1 Gd1 C2 25.96(8) . . ?
O8 Gd1 C2 122.23(7) 2_765 . ?
O4 Gd1 C8 146.88(8) 2_766 2_765 ?
O8 Gd1 C8 90.26(8) . 2_765 ?
O6 Gd1 C8 71.38(8) . 2_765 ?
O9 Gd1 C8 144.02(8) . 2_765 ?
O2 Gd1 C8 102.68(7) . 2_765 ?
O10 Gd1 C8 70.87(8) . 2_765 ?
O7 Gd1 C8 24.30(7) 2_765 2_765 ?
O1 Gd1 C8 89.26(8) . 2_765 ?
O8 Gd1 C8 25.15(7) 2_765 2_765 ?
C2 Gd1 C8 97.15(8) . 2_765 ?
O5 Co1 O5 180.000(1) . 2_766 ?
O5 Co1 O3 96.80(8) . 2_766 ?
O5 Co1 O3 83.20(8) 2_766 2_766 ?
O5 Co1 O3 83.20(8) . . ?
O5 Co1 O3 96.80(8) 2_766 . ?
O3 Co1 O3 180.0 2_766 . ?
O5 Co1 O2 88.85(8) . 2_766 ?
O5 Co1 O2 91.15(8) 2_766 2_766 ?
O3 Co1 O2 88.14(8) 2_766 2_766 ?
O3 Co1 O2 91.86(8) . 2_766 ?
O5 Co1 O2 91.15(8) . . ?
O5 Co1 O2 88.85(8) 2_766 . ?
O3 Co1 O2 91.86(8) 2_766 . ?
O3 Co1 O2 88.14(8) . . ?
O2 Co1 O2 180.0 2_766 . ?
C4 O4 Gd1 145.8(2) . 2_766 ?
C8 O8 Gd1 156.5(2) . . ?
C8 O8 Gd1 88.53(17) . 2_765 ?
Gd1 O8 Gd1 114.88(8) . 2_765 ?
C2 O1 Gd1 91.94(17) . . ?
C8 O7 Gd1 102.48(18) . 2_765 ?
C6 O5 Co1 133.7(2) . . ?
C2 O2 Co1 138.77(18) . . ?
C2 O2 Gd1 97.01(17) . . ?
Co1 O2 Gd1 124.01(9) . . ?
C6 O6 Gd1 134.32(19) . . ?
C4 O3 Co1 133.9(2) . . ?
O7 C8 O8 119.4(3) . . ?
O7 C8 C7 120.0(3) . . ?
O8 C8 C7 120.6(3) . . ?
O7 C8 Gd1 53.21(15) . 2_765 ?
O8 C8 Gd1 66.32(16) . 2_765 ?
C7 C8 Gd1 170.7(2) . 2_765 ?
O4 C4 O3 125.7(3) . . ?
O4 C4 C3 116.6(3) . . ?
O3 C4 C3 117.7(3) . . ?
O5 C6 O6 124.9(3) . . ?
O5 C6 C5 117.1(3) . . ?
O6 C6 C5 118.0(3) . . ?
O1 C2 O2 118.8(3) . . ?
O1 C2 C1 120.7(3) . . ?
O2 C2 C1 120.5(3) . . ?
O1 C2 Gd1 62.10(15) . . ?
O2 C2 Gd1 56.76(14) . . ?
C1 C2 Gd1 176.4(2) . . ?

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
O4 Gd1 O8 C8 -28.6(5) 2_766 . . . ?
O6 Gd1 O8 C8 -105.0(5) . . . . ?
O9 Gd1 O8 C8 39.7(5) . . . . ?
O2 Gd1 O8 C8 -53.0(6) . . . . ?
O10 Gd1 O8 C8 113.4(5) . . . . ?
O7 Gd1 O8 C8 -174.8(5) 2_765 . . . ?
O1 Gd1 O8 C8 94.8(5) . . . . ?
O8 Gd1 O8 C8 -175.5(6) 2_765 . . . ?
C2 Gd1 O8 C8 40.4(8) . . . . ?
C8 Gd1 O8 C8 -176.2(5) 2_765 . . . ?
O4 Gd1 O8 Gd1 146.82(10) 2_766 . . 2_765 ?
O6 Gd1 O8 Gd1 70.44(9) . . . 2_765 ?
O9 Gd1 O8 Gd1 -144.81(10) . . . 2_765 ?
O2 Gd1 O8 Gd1 122.43(16) . . . 2_765 ?
O10 Gd1 O8 Gd1 -71.08(9) . . . 2_765 ?
O7 Gd1 O8 Gd1 0.63(12) 2_765 . . 2_765 ?
O1 Gd1 O8 Gd1 -89.73(16) . . . 2_765 ?
O8 Gd1 O8 Gd1 0.0 2_765 . . 2_765 ?
C2 Gd1 O8 Gd1 -144.1(4) . . . 2_765 ?
C8 Gd1 O8 Gd1 -0.77(10) 2_765 . . 2_765 ?
O4 Gd1 O1 C2 -46.53(19) 2_766 . . . ?
O8 Gd1 O1 C2 -162.65(17) . . . . ?
O6 Gd1 O1 C2 41.6(2) . . . . ?
O9 Gd1 O1 C2 -104.52(18) . . . . ?
O2 Gd1 O1 C2 1.38(16) . . . . ?
O10 Gd1 O1 C2 178.39(19) . . . . ?
O7 Gd1 O1 C2 94.08(18) 2_765 . . . ?
O8 Gd1 O1 C2 120.76(17) 2_765 . . . ?
C8 Gd1 O1 C2 108.12(18) 2_765 . . . ?
O5 Co1 O5 C6 -8(100) 2_766 . . . ?
O3 Co1 O5 C6 -50.5(3) 2_766 . . . ?
O3 Co1 O5 C6 129.5(3) . . . . ?
O2 Co1 O5 C6 -138.4(3) 2_766 . . . ?
O2 Co1 O5 C6 41.6(3) . . . . ?
O5 Co1 O2 C2 125.5(3) . . . . ?
O5 Co1 O2 C2 -54.5(3) 2_766 . . . ?
O3 Co1 O2 C2 -137.7(3) 2_766 . . . ?
O3 Co1 O2 C2 42.3(3) . . . . ?
O2 Co1 O2 C2 -58(100) 2_766 . . . ?
O5 Co1 O2 Gd1 -48.01(12) . . . . ?
O5 Co1 O2 Gd1 131.99(12) 2_766 . . . ?
O3 Co1 O2 Gd1 48.84(12) 2_766 . . . ?
O3 Co1 O2 Gd1 -131.16(12) . . . . ?
O2 Co1 O2 Gd1 128(100) 2_766 . . . ?
O4 Gd1 O2 C2 133.72(18) 2_766 . . . ?
O8 Gd1 O2 C2 158.73(19) . . . . ?
O6 Gd1 O2 C2 -149.07(18) . . . . ?
O9 Gd1 O2 C2 66.94(18) . . . . ?
O10 Gd1 O2 C2 -4.9(2) . . . . ?
O7 Gd1 O2 C2 -73.14(17) 2_765 . . . ?
O1 Gd1 O2 C2 -1.37(16) . . . . ?
O8 Gd1 O2 C2 -91.70(18) 2_765 . . . ?
C8 Gd1 O2 C2 -80.33(18) 2_765 . . . ?
O4 Gd1 O2 Co1 -50.62(11) 2_766 . . . ?
O8 Gd1 O2 Co1 -25.6(3) . . . . ?
O6 Gd1 O2 Co1 26.59(11) . . . . ?
O9 Gd1 O2 Co1 -117.40(12) . . . . ?
O10 Gd1 O2 Co1 170.74(9) . . . . ?
O7 Gd1 O2 Co1 102.53(12) 2_765 . . . ?
O1 Gd1 O2 Co1 174.29(16) . . . . ?
O8 Gd1 O2 Co1 83.97(12) 2_765 . . . ?
C2 Gd1 O2 Co1 175.7(2) . . . . ?
C8 Gd1 O2 Co1 95.33(12) 2_765 . . . ?
O4 Gd1 O6 C6 106.6(3) 2_766 . . . ?
O8 Gd1 O6 C6 -169.4(3) . . . . ?
O9 Gd1 O6 C6 113.1(3) . . . . ?
O2 Gd1 O6 C6 29.6(3) . . . . ?
O10 Gd1 O6 C6 -106.3(3) . . . . ?
O7 Gd1 O6 C6 -51.6(3) 2_765 . . . ?
O1 Gd1 O6 C6 -1.5(3) . . . . ?
O8 Gd1 O6 C6 -103.5(3) 2_765 . . . ?
C2 Gd1 O6 C6 16.0(3) . . . . ?
C8 Gd1 O6 C6 -76.8(3) 2_765 . . . ?
O5 Co1 O3 C4 98.6(3) . . . . ?
O5 Co1 O3 C4 -81.4(3) 2_766 . . . ?
O3 Co1 O3 C4 -161(100) 2_766 . . . ?
O2 Co1 O3 C4 10.0(3) 2_766 . . . ?
O2 Co1 O3 C4 -170.0(3) . . . . ?
Gd1 O7 C8 O8 -5.0(3) 2_765 . . . ?
Gd1 O7 C8 C7 172.3(3) 2_765 . . . ?
Gd1 O8 C8 O7 -179.8(3) . . . . ?
Gd1 O8 C8 O7 4.3(3) 2_765 . . . ?
Gd1 O8 C8 C7 3.0(7) . . . . ?
Gd1 O8 C8 C7 -172.9(3) 2_765 . . . ?
Gd1 O8 C8 Gd1 175.9(5) . . . 2_765 ?
Gd1 O4 C4 O3 3.9(6) 2_766 . . . ?
Gd1 O4 C4 C3 -177.5(3) 2_766 . . . ?
Co1 O3 C4 O4 13.8(5) . . . . ?
Co1 O3 C4 C3 -164.8(2) . . . . ?
Co1 O5 C6 O6 2.2(5) . . . . ?
Co1 O5 C6 C5 -178.8(3) . . . . ?
Gd1 O6 C6 O5 -50.5(4) . . . . ?
Gd1 O6 C6 C5 130.6(3) . . . . ?
Gd1 O1 C2 O2 -2.4(3) . . . . ?
Gd1 O1 C2 C1 177.4(3) . . . . ?
Co1 O2 C2 O1 -172.0(2) . . . . ?
Gd1 O2 C2 O1 2.5(3) . . . . ?
Co1 O2 C2 C1 8.2(5) . . . . ?
Gd1 O2 C2 C1 -177.2(3) . . . . ?
Co1 O2 C2 Gd1 -174.5(3) . . . . ?
O4 Gd1 C2 O1 137.90(18) 2_766 . . . ?
O8 Gd1 C2 O1 69.7(5) . . . . ?
O6 Gd1 C2 O1 -145.84(17) . . . . ?
O9 Gd1 C2 O1 70.42(18) . . . . ?
O2 Gd1 C2 O1 -177.5(3) . . . . ?
O10 Gd1 C2 O1 -1.57(18) . . . . ?
O7 Gd1 C2 O1 -77.00(18) 2_765 . . . ?
O8 Gd1 C2 O1 -71.33(19) 2_765 . . . ?
C8 Gd1 C2 O1 -73.29(18) 2_765 . . . ?
O4 Gd1 C2 O2 -44.57(17) 2_766 . . . ?
O8 Gd1 C2 O2 -112.8(5) . . . . ?
O6 Gd1 C2 O2 31.69(18) . . . . ?
O9 Gd1 C2 O2 -112.05(18) . . . . ?
O10 Gd1 C2 O2 175.96(17) . . . . ?
O7 Gd1 C2 O2 100.53(18) 2_765 . . . ?
O1 Gd1 C2 O2 177.5(3) . . . . ?
O8 Gd1 C2 O2 106.20(17) 2_765 . . . ?
C8 Gd1 C2 O2 104.23(17) 2_765 . . . ?
O4 Gd1 C2 C1 -3(4) 2_766 . . . ?
O8 Gd1 C2 C1 -71(4) . . . . ?
O6 Gd1 C2 C1 73(4) . . . . ?
O9 Gd1 C2 C1 -71(4) . . . . ?
O2 Gd1 C2 C1 42(4) . . . . ?
O10 Gd1 C2 C1 -143(4) . . . . ?
O7 Gd1 C2 C1 142(4) 2_765 . . . ?
O1 Gd1 C2 C1 -141(4) . . . . ?
O8 Gd1 C2 C1 148(4) 2_765 . . . ?
C8 Gd1 C2 C1 146(4) 2_765 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H10A O6 0.85 1.98 2.824(3) 175.5 2_765
O11 H11B O7 0.85 1.88 2.720(3) 169.2 2_765
O10 H10B O12 0.85 2.42 3.232(4) 160.0 .
O9 H9B O12 0.85 1.97 2.668(4) 138.8 .
O12 H12A O11 0.85 1.92 2.768(4) 177.2 1_565
O12 H12B O11 0.85 2.11 2.933(3) 164.4 2_665
O11 H11A O3 0.85 1.99 2.836(3) 172.0 .
O13 H13A O9 0.85 2.00 2.846(4) 171.4 1_445
O13 H13B O5 0.85 2.06 2.890(3) 166.8 1_455

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.117
_database_code_depnum_ccdc_archive 'CCDC 1006168'
