# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gd4
_database_code_depnum_ccdc_archive 'CCDC 1520394'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_formula_moiety         'C24 H54 Gd4 N10 O30, 2(C H4 O)'
_chemical_formula_sum            'C26 H62 Gd4 N10 O32'
_chemical_formula_weight         1655.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.0518(4)
_cell_length_b                   11.2346(3)
_cell_length_c                   16.6847(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.776(3)
_cell_angle_gamma                90
_cell_volume                     2558.18(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13709
_cell_measurement_theta_min      2.7245
_cell_measurement_theta_max      73.3651

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1287
_exptl_crystal_size_mid          0.0749
_exptl_crystal_size_min          0.0286
_exptl_absorpt_coefficient_mu    33.917
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.09708
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_reflns_number            23816
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.704
_diffrn_reflns_theta_max         73.517
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5041
_reflns_number_gt                4333
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
; 
 The methanol solvent of crystallisation was found to be disordered and 
 refinement found the ratio to be 51:49. The carbon atoms of this methanol
 C13A and C13B were described by the EXYZ and EADP commands. The C13B-O16B
 bond length was fixed to 1.43 Angstroms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0683P)²+81.8840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5041
_refine_ls_number_parameters     337
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.1995
_refine_ls_wR_factor_gt          0.1966
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.018
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.60089(5) 0.56467(6) 0.24945(4) 0.0175(2) Uani 1 1 d . . . . .
N1 N 0.4659(7) 0.6962(10) 0.1508(6) 0.020(2) Uani 1 1 d . . . . .
C1 C 0.4291(10) 0.6306(13) 0.0705(8) 0.027(3) Uani 1 1 d . . . . .
H1A H 0.367905 0.668029 0.038819 0.032 Uiso 1 1 calc R U . . .
H1B H 0.478479 0.635442 0.037014 0.032 Uiso 1 1 calc R U . . .
C2 C 0.4103(9) 0.5030(13) 0.0871(8) 0.025(3) Uani 1 1 d . . . . .
H2A H 0.356983 0.497156 0.116506 0.030 Uiso 1 1 calc R U . . .
H2B H 0.390193 0.458621 0.034533 0.030 Uiso 1 1 calc R U . . .
C3 C 0.5129(10) 0.8067(12) 0.1342(8) 0.026(3) Uani 1 1 d . . . . .
H3A H 0.461976 0.862115 0.104328 0.031 Uiso 1 1 calc R U . . .
H3B H 0.557407 0.788812 0.097846 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5706(10) 0.8670(12) 0.2111(9) 0.027(3) Uani 1 1 d . . . . .
H4A H 0.609983 0.933068 0.196631 0.033 Uiso 1 1 calc R U . . .
H4B H 0.525887 0.899629 0.243411 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3867(9) 0.7171(12) 0.1933(8) 0.027(3) Uani 1 1 d . . . . .
H5A H 0.332898 0.660024 0.171983 0.032 Uiso 1 1 calc R U . . .
H5B H 0.360366 0.798316 0.180050 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4188(10) 0.7041(12) 0.2858(8) 0.024(3) Uani 1 1 d . . . . .
H6A H 0.460523 0.772580 0.309397 0.029 Uiso 1 1 calc R U . . .
H6B H 0.360687 0.703577 0.309640 0.029 Uiso 1 1 calc R U . . .
O1 O 0.4986(6) 0.4539(8) 0.1366(6) 0.0237(19) Uani 1 1 d . . . . .
H1C H 0.480766 0.380324 0.159804 0.028 Uiso 1 1 d R U . . .
O2 O 0.6330(6) 0.7783(8) 0.2577(5) 0.025(2) Uani 1 1 d . . . . .
H2C H 0.696357 0.788755 0.245009 0.030 Uiso 1 1 d R U . . .
O3 O 0.4720(6) 0.5968(8) 0.3062(5) 0.0197(18) Uani 1 1 d . . . . .
Gd2 Gd 0.45646(5) 0.44062(6) 0.39128(4) 0.0180(2) Uani 1 1 d . . . . .
N2 N 0.5215(7) 0.2225(9) 0.4138(6) 0.018(2) Uani 1 1 d . . . . .
C7 C 0.5547(10) 0.1915(12) 0.3372(8) 0.025(3) Uani 1 1 d . . . . .
H7A H 0.496882 0.184226 0.290119 0.030 Uiso 1 1 calc R U . . .
H7B H 0.588597 0.113626 0.344933 0.030 Uiso 1 1 calc R U . . .
C8 C 0.6236(11) 0.2855(12) 0.3175(11) 0.034(4) Uani 1 1 d . . . . .
H8A H 0.687982 0.280963 0.357631 0.041 Uiso 1 1 calc R U . . .
H8B H 0.633908 0.272374 0.261475 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6019(9) 0.2185(11) 0.4897(7) 0.019(3) Uani 1 1 d . . . . .
H9A H 0.653421 0.163624 0.480652 0.022 Uiso 1 1 calc R U . . .
H9B H 0.575984 0.186144 0.535462 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6471(9) 0.3390(12) 0.5146(9) 0.026(3) Uani 1 1 d . . . . .
H10A H 0.690460 0.333771 0.570727 0.031 Uiso 1 1 calc R U . . .
H10B H 0.687752 0.362496 0.476205 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4391(10) 0.1434(11) 0.4192(9) 0.026(3) Uani 1 1 d . . . . .
H11A H 0.464766 0.063281 0.437328 0.031 Uiso 1 1 calc R U . . .
H11B H 0.394122 0.135572 0.363956 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3829(12) 0.1912(14) 0.4792(10) 0.038(4) Uani 1 1 d . . . . .
H12A H 0.324333 0.141458 0.477620 0.045 Uiso 1 1 calc R U . . .
H12B H 0.424767 0.189500 0.536095 0.045 Uiso 1 1 calc R U . . .
O4 O 0.5801(7) 0.3998(8) 0.3220(5) 0.0219(19) Uani 1 1 d . . . . .
O5 O 0.5754(6) 0.4264(8) 0.5137(5) 0.0209(18) Uani 1 1 d . . . . .
O6 O 0.3541(7) 0.3110(9) 0.4559(6) 0.031(2) Uani 1 1 d . . . . .
H6 H 0.322602 0.338892 0.488582 0.047 Uiso 1 1 calc R U . . .
N3 N 0.7173(8) 0.4933(11) 0.1315(7) 0.024(2) Uani 1 1 d . . . . .
O11 O 0.6848(7) 0.6167(9) 0.3986(5) 0.030(2) Uani 1 1 d . . . . .
O10 O 0.7777(7) 0.5861(9) 0.3160(6) 0.031(2) Uani 1 1 d . . . . .
O8 O 0.7048(6) 0.4208(8) 0.1861(5) 0.0219(19) Uani 1 1 d . . . . .
N5 N 0.2777(8) 0.4238(11) 0.2575(8) 0.031(3) Uani 1 1 d . . . . .
O7 O 0.6765(6) 0.5941(8) 0.1282(5) 0.0213(18) Uani 1 1 d . . . . .
O9 O 0.7670(8) 0.4661(9) 0.0837(6) 0.031(2) Uani 1 1 d . . . . .
O13 O 0.3485(7) 0.3509(9) 0.2651(6) 0.027(2) Uani 1 1 d . . . . .
N4 N 0.7703(9) 0.6037(12) 0.3888(8) 0.036(3) Uani 1 1 d . . . . .
O14 O 0.2801(7) 0.4910(9) 0.3194(6) 0.030(2) Uani 1 1 d . . . . .
O15 O 0.2106(8) 0.4293(10) 0.1958(7) 0.042(3) Uani 1 1 d . . . . .
O12 O 0.8496(9) 0.6123(15) 0.4510(8) 0.067(4) Uani 1 1 d . . . . .
C13A C 0.4155(14) 0.1316(19) 0.1172(13) 0.067(7) Uani 0.51(3) 1 d . . P A 1
H13A H 0.412881 0.110131 0.173594 0.101 Uiso 0.51(3) 1 calc R U P A 1
H13B H 0.429225 0.060445 0.087980 0.101 Uiso 0.51(3) 1 calc R U P A 1
H13C H 0.352350 0.165458 0.088240 0.101 Uiso 0.51(3) 1 calc R U P A 1
O16A O 0.4946(17) 0.2214(17) 0.1201(16) 0.045(7) Uani 0.51(3) 1 d . . P A 1
H16A H 0.533954 0.192409 0.096395 0.067 Uiso 0.51(3) 1 d R U P A 1
C13B C 0.4155(14) 0.1316(19) 0.1172(13) 0.067(7) Uani 0.49(3) 1 d D . P A 2
H13D H 0.397966 0.117879 0.057513 0.101 Uiso 0.49(3) 1 calc R U P A 2
H13E H 0.372944 0.083730 0.143337 0.101 Uiso 0.49(3) 1 calc R U P A 2
H13F H 0.483941 0.108834 0.139695 0.101 Uiso 0.49(3) 1 calc R U P A 2
O16B O 0.4036(18) 0.2503(18) 0.1329(18) 0.048(8) Uani 0.49(3) 1 d D . P A 2
H16B H 0.381455 0.255548 0.173993 0.073 Uiso 0.49(3) 1 d R U P A 2


_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 O3 2.264(8) . ?
Gd1 O4 2.269(8) . ?
Gd1 O1 2.423(9) . ?
Gd1 O2 2.440(9) . ?
Gd1 O10 2.480(10) . ?
Gd1 O7 2.521(9) . ?
Gd1 O11 2.554(9) . ?
Gd1 O8 2.568(9) . ?
Gd1 N1 2.646(10) . ?
Gd1 N4 2.938(13) . ?
Gd1 N3 2.954(11) . ?
Gd1 Gd2 3.7348(10) . ?
N1 C3 1.463(17) . ?
N1 C5 1.474(18) . ?
N1 C1 1.509(17) . ?
C1 C2 1.50(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.428(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.505(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.429(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.508(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O3 1.417(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O1 H1C 0.9700 . ?
O2 H2C 0.9700 . ?
O3 Gd2 2.300(8) . ?
Gd2 O5 2.299(9) 3_666 ?
Gd2 O5 2.316(8) . ?
Gd2 O4 2.349(8) . ?
Gd2 O6 2.468(9) . ?
Gd2 O13 2.496(9) . ?
Gd2 O14 2.547(9) . ?
Gd2 N2 2.611(11) . ?
Gd2 N5 2.942(12) . ?
Gd2 Gd2 3.7847(14) 3_666 ?
N2 C11 1.480(16) . ?
N2 C9 1.483(14) . ?
N2 C7 1.502(16) . ?
C7 C8 1.52(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O4 1.433(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.511(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O5 1.403(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.51(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O6 1.432(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O6 H6 0.8400 . ?
N3 O9 1.217(14) . ?
N3 O8 1.264(14) . ?
N3 O7 1.264(14) . ?
O11 N4 1.259(16) . ?
O10 N4 1.260(16) . ?
N5 O15 1.221(15) . ?
N5 O13 1.271(15) . ?
N5 O14 1.274(16) . ?
N4 O12 1.333(16) . ?
C13A O16A 1.49(3) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
O16A H16A 0.8200 . ?
C13B O16B 1.376(18) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
O16B H16B 0.8200 . ?

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
O3 Gd1 O4 71.9(3) . . ?
O3 Gd1 O1 91.2(3) . . ?
O4 Gd1 O1 82.4(3) . . ?
O3 Gd1 O2 88.6(3) . . ?
O4 Gd1 O2 144.9(3) . . ?
O1 Gd1 O2 128.1(3) . . ?
O3 Gd1 O10 127.8(3) . . ?
O4 Gd1 O10 94.8(3) . . ?
O1 Gd1 O10 138.0(3) . . ?
O2 Gd1 O10 74.2(3) . . ?
O3 Gd1 O7 147.9(3) . . ?
O4 Gd1 O7 131.9(3) . . ?
O1 Gd1 O7 74.3(3) . . ?
O2 Gd1 O7 79.0(3) . . ?
O10 Gd1 O7 77.1(3) . . ?
O3 Gd1 O11 77.6(3) . . ?
O4 Gd1 O11 75.8(3) . . ?
O1 Gd1 O11 157.7(3) . . ?
O2 Gd1 O11 71.5(3) . . ?
O10 Gd1 O11 50.3(3) . . ?
O7 Gd1 O11 124.5(3) . . ?
O3 Gd1 O8 149.6(3) . . ?
O4 Gd1 O8 82.2(3) . . ?
O1 Gd1 O8 69.4(3) . . ?
O2 Gd1 O8 121.8(3) . . ?
O10 Gd1 O8 68.8(3) . . ?
O7 Gd1 O8 50.4(3) . . ?
O11 Gd1 O8 111.7(3) . . ?
O3 Gd1 N1 69.2(3) . . ?
O4 Gd1 N1 128.5(3) . . ?
O1 Gd1 N1 66.4(3) . . ?
O2 Gd1 N1 65.3(3) . . ?
O10 Gd1 N1 135.9(3) . . ?
O7 Gd1 N1 78.7(3) . . ?
O11 Gd1 N1 125.0(3) . . ?
O8 Gd1 N1 119.3(3) . . ?
O3 Gd1 N4 102.9(3) . . ?
O4 Gd1 N4 83.3(4) . . ?
O1 Gd1 N4 155.6(3) . . ?
O2 Gd1 N4 72.8(3) . . ?
O10 Gd1 N4 25.1(3) . . ?
O7 Gd1 N4 101.5(3) . . ?
O11 Gd1 N4 25.3(3) . . ?
O8 Gd1 N4 89.2(3) . . ?
N1 Gd1 N4 137.3(3) . . ?
O3 Gd1 N3 161.3(3) . . ?
O4 Gd1 N3 107.2(3) . . ?
O1 Gd1 N3 70.3(3) . . ?
O2 Gd1 N3 100.4(3) . . ?
O10 Gd1 N3 70.7(3) . . ?
O7 Gd1 N3 25.1(3) . . ?
O11 Gd1 N3 120.7(3) . . ?
O8 Gd1 N3 25.2(3) . . ?
N1 Gd1 N3 99.6(3) . . ?
N4 Gd1 N3 95.4(3) . . ?
O3 Gd1 Gd2 35.4(2) . . ?
O4 Gd1 Gd2 36.8(2) . . ?
O1 Gd1 Gd2 89.4(2) . . ?
O2 Gd1 Gd2 116.9(2) . . ?
O10 Gd1 Gd2 113.0(2) . . ?
O7 Gd1 Gd2 162.5(2) . . ?
O11 Gd1 Gd2 70.3(2) . . ?
O8 Gd1 Gd2 118.30(19) . . ?
N1 Gd1 Gd2 100.7(2) . . ?
N4 Gd1 Gd2 90.8(3) . . ?
N3 Gd1 Gd2 142.3(2) . . ?
C3 N1 C5 112.5(11) . . ?
C3 N1 C1 108.7(10) . . ?
C5 N1 C1 111.5(10) . . ?
C3 N1 Gd1 107.6(7) . . ?
C5 N1 Gd1 107.5(7) . . ?
C1 N1 Gd1 108.8(7) . . ?
C2 C1 N1 110.0(10) . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
N1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
O1 C2 C1 108.0(10) . . ?
O1 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N1 C3 C4 113.4(10) . . ?
N1 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
O2 C4 C3 106.6(11) . . ?
O2 C4 H4A 110.4 . . ?
C3 C4 H4A 110.4 . . ?
O2 C4 H4B 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
N1 C5 C6 113.6(10) . . ?
N1 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
N1 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
O3 C6 C5 109.9(11) . . ?
O3 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
O3 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C2 O1 Gd1 121.6(7) . . ?
C2 O1 H1C 106.8 . . ?
Gd1 O1 H1C 106.9 . . ?
C4 O2 Gd1 125.0(7) . . ?
C4 O2 H2C 105.8 . . ?
Gd1 O2 H2C 105.9 . . ?
C6 O3 Gd1 117.7(7) . . ?
C6 O3 Gd2 132.5(7) . . ?
Gd1 O3 Gd2 109.8(3) . . ?
O5 Gd2 O3 89.6(3) 3_666 . ?
O5 Gd2 O5 69.8(3) 3_666 . ?
O3 Gd2 O5 116.2(3) . . ?
O5 Gd2 O4 139.0(3) 3_666 . ?
O3 Gd2 O4 69.8(3) . . ?
O5 Gd2 O4 87.6(3) . . ?
O5 Gd2 O6 81.5(3) 3_666 . ?
O3 Gd2 O6 150.5(3) . . ?
O5 Gd2 O6 87.0(3) . . ?
O4 Gd2 O6 132.5(3) . . ?
O5 Gd2 O13 131.7(3) 3_666 . ?
O3 Gd2 O13 85.2(3) . . ?
O5 Gd2 O13 151.9(3) . . ?
O4 Gd2 O13 83.0(3) . . ?
O6 Gd2 O13 80.2(3) . . ?
O5 Gd2 O14 81.5(3) 3_666 . ?
O3 Gd2 O14 76.4(3) . . ?
O5 Gd2 O14 147.9(3) . . ?
O4 Gd2 O14 124.2(3) . . ?
O6 Gd2 O14 74.6(3) . . ?
O13 Gd2 O14 50.6(3) . . ?
O5 Gd2 N2 129.0(3) 3_666 . ?
O3 Gd2 N2 136.3(3) . . ?
O5 Gd2 N2 69.8(3) . . ?
O4 Gd2 N2 67.2(3) . . ?
O6 Gd2 N2 66.7(3) . . ?
O13 Gd2 N2 82.2(3) . . ?
O14 Gd2 N2 123.0(3) . . ?
O5 Gd2 N5 107.1(3) 3_666 . ?
O3 Gd2 N5 76.7(3) . . ?
O5 Gd2 N5 166.1(3) . . ?
O4 Gd2 N5 102.2(3) . . ?
O6 Gd2 N5 79.2(3) . . ?
O13 Gd2 N5 25.4(3) . . ?
O14 Gd2 N5 25.6(3) . . ?
N2 Gd2 N5 104.8(3) . . ?
O5 Gd2 Gd1 114.8(2) 3_666 . ?
O3 Gd2 Gd1 34.8(2) . . ?
O5 Gd2 Gd1 101.4(2) . . ?
O4 Gd2 Gd1 35.3(2) . . ?
O6 Gd2 Gd1 163.4(2) . . ?
O13 Gd2 Gd1 85.9(2) . . ?
O14 Gd2 Gd1 103.5(2) . . ?
N2 Gd2 Gd1 102.5(2) . . ?
N5 Gd2 Gd1 92.2(2) . . ?
O5 Gd2 Gd2 35.1(2) 3_666 3_666 ?
O3 Gd2 Gd2 105.4(2) . 3_666 ?
O5 Gd2 Gd2 34.8(2) . 3_666 ?
O4 Gd2 Gd2 115.6(2) . 3_666 ?
O6 Gd2 Gd2 83.0(2) . 3_666 ?
O13 Gd2 Gd2 160.7(2) . 3_666 ?
O14 Gd2 Gd2 115.4(2) . 3_666 ?
N2 Gd2 Gd2 99.8(2) . 3_666 ?
N5 Gd2 Gd2 140.6(3) . 3_666 ?
Gd1 Gd2 Gd2 112.05(3) . 3_666 ?
C11 N2 C9 112.2(10) . . ?
C11 N2 C7 108.6(10) . . ?
C9 N2 C7 113.0(10) . . ?
C11 N2 Gd2 108.7(7) . . ?
C9 N2 Gd2 108.7(7) . . ?
C7 N2 Gd2 105.3(7) . . ?
N2 C7 C8 111.5(11) . . ?
N2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
O4 C8 C7 108.0(11) . . ?
O4 C8 H8A 110.1 . . ?
C7 C8 H8A 110.1 . . ?
O4 C8 H8B 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C10 113.1(10) . . ?
N2 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
O5 C10 C9 111.7(11) . . ?
O5 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
O5 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N2 C11 C12 111.5(11) . . ?
N2 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O6 C12 C11 108.2(12) . . ?
O6 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
O6 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C8 O4 Gd1 126.3(8) . . ?
C8 O4 Gd2 125.2(8) . . ?
Gd1 O4 Gd2 107.9(3) . . ?
C10 O5 Gd2 134.8(8) . 3_666 ?
C10 O5 Gd2 115.0(8) . . ?
Gd2 O5 Gd2 110.2(3) 3_666 . ?
C12 O6 Gd2 121.1(8) . . ?
C12 O6 H6 109.5 . . ?
Gd2 O6 H6 121.0 . . ?
O9 N3 O8 120.7(11) . . ?
O9 N3 O7 121.4(12) . . ?
O8 N3 O7 117.9(10) . . ?
O9 N3 Gd1 178.4(9) . . ?
O8 N3 Gd1 60.1(6) . . ?
O7 N3 Gd1 57.9(6) . . ?
N4 O11 Gd1 94.6(8) . . ?
N4 O10 Gd1 98.2(8) . . ?
N3 O8 Gd1 94.7(7) . . ?
O15 N5 O13 123.0(13) . . ?
O15 N5 O14 121.3(12) . . ?
O13 N5 O14 115.6(11) . . ?
O15 N5 Gd2 170.0(9) . . ?
O13 N5 Gd2 57.3(6) . . ?
O14 N5 Gd2 59.6(6) . . ?
N3 O7 Gd1 97.0(7) . . ?
N5 O13 Gd2 97.3(8) . . ?
O11 N4 O10 116.4(12) . . ?
O11 N4 O12 122.6(13) . . ?
O10 N4 O12 121.0(13) . . ?
O11 N4 Gd1 60.1(7) . . ?
O10 N4 Gd1 56.7(7) . . ?
O12 N4 Gd1 175.2(11) . . ?
N5 O14 Gd2 94.8(7) . . ?
O16A C13A H13A 109.5 . . ?
O16A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
O16A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C13A O16A H16A 107.4 . . ?
O16B C13B H13D 109.7 . . ?
O16B C13B H13E 109.3 . . ?
H13D C13B H13E 109.5 . . ?
O16B C13B H13F 109.4 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.6 . . ?
C13B O16B H16B 108.4 . . ?

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
C3 N1 C1 C2 162.0(11) . . . . ?
C5 N1 C1 C2 -73.4(13) . . . . ?
Gd1 N1 C1 C2 45.1(12) . . . . ?
N1 C1 C2 O1 -56.2(14) . . . . ?
C5 N1 C3 C4 67.9(14) . . . . ?
C1 N1 C3 C4 -168.0(11) . . . . ?
Gd1 N1 C3 C4 -50.4(13) . . . . ?
N1 C3 C4 O2 50.4(16) . . . . ?
C3 N1 C5 C6 -95.6(13) . . . . ?
C1 N1 C5 C6 141.9(11) . . . . ?
Gd1 N1 C5 C6 22.7(13) . . . . ?
N1 C5 C6 O3 -48.4(15) . . . . ?
C1 C2 O1 Gd1 41.2(13) . . . . ?
C3 C4 O2 Gd1 -25.3(15) . . . . ?
C5 C6 O3 Gd1 53.4(13) . . . . ?
C5 C6 O3 Gd2 -127.9(10) . . . . ?
C11 N2 C7 C8 167.7(11) . . . . ?
C9 N2 C7 C8 -67.2(14) . . . . ?
Gd2 N2 C7 C8 51.4(11) . . . . ?
N2 C7 C8 O4 -48.3(16) . . . . ?
C11 N2 C9 C10 -140.5(11) . . . . ?
C7 N2 C9 C10 96.3(12) . . . . ?
Gd2 N2 C9 C10 -20.3(12) . . . . ?
N2 C9 C10 O5 47.8(14) . . . . ?
C9 N2 C11 C12 70.9(14) . . . . ?
C7 N2 C11 C12 -163.4(11) . . . . ?
Gd2 N2 C11 C12 -49.3(12) . . . . ?
N2 C11 C12 O6 53.9(16) . . . . ?
C7 C8 O4 Gd1 -150.8(9) . . . . ?
C7 C8 O4 Gd2 19.6(17) . . . . ?
C9 C10 O5 Gd2 124.5(10) . . . 3_666 ?
C9 C10 O5 Gd2 -53.2(12) . . . . ?
C11 C12 O6 Gd2 -31.9(16) . . . . ?
O9 N3 O8 Gd1 178.3(10) . . . . ?
O7 N3 O8 Gd1 -1.9(11) . . . . ?
O9 N3 O7 Gd1 -178.3(10) . . . . ?
O8 N3 O7 Gd1 1.9(11) . . . . ?
O15 N5 O13 Gd2 168.1(11) . . . . ?
O14 N5 O13 Gd2 -12.7(11) . . . . ?
Gd1 O11 N4 O10 7.1(13) . . . . ?
Gd1 O11 N4 O12 -175.3(14) . . . . ?
Gd1 O10 N4 O11 -7.4(14) . . . . ?
Gd1 O10 N4 O12 175.0(14) . . . . ?
O15 N5 O14 Gd2 -168.4(11) . . . . ?
O13 N5 O14 Gd2 12.4(11) . . . . ?

_refine_diff_density_max         3.092
_refine_diff_density_min         -2.836
_refine_diff_density_rms         0.243


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol, diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gd2
_database_code_depnum_ccdc_archive 'CCDC 1520393'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_formula_moiety         'C12 H28 Gd2 N6 O18, 2(C H4 O)'
_chemical_formula_sum            'C14 H36 Gd2 N6 O20'
_chemical_formula_weight         922.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2904(3)
_cell_length_b                   8.6272(3)
_cell_length_c                   10.2877(3)
_cell_angle_alpha                86.684(3)
_cell_angle_beta                 79.434(3)
_cell_angle_gamma                84.336(3)
_cell_volume                     719.20(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8813
_cell_measurement_theta_min      4.3718
_cell_measurement_theta_max      72.9978

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_F_000             450
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1721
_exptl_crystal_size_mid          0.1682
_exptl_crystal_size_min          0.0708
_exptl_absorpt_coefficient_mu    30.367
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3147
_diffrn_reflns_number            10953
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.375
_diffrn_reflns_theta_max         68.234
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2630
_reflns_number_gt                2488
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Atoms C2, O1 and O6 were described by the EADP command.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²+8.6839P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2630
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0869
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.181
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.64040(4) 0.54316(4) 0.84272(3) 0.00446(11) Uani 1 1 d . . . . .
O1 O 0.5593(5) 0.3523(5) 1.0000(4) 0.0086(6) Uani 1 1 d . . . . .
C1 C 0.6190(8) 0.1949(7) 0.9766(6) 0.0092(13) Uani 1 1 d . . . . .
H1A H 0.561961 0.125489 1.046438 0.011 Uiso 1 1 calc R U . . .
H1B H 0.738529 0.180113 0.978522 0.011 Uiso 1 1 calc R U . . .
C2 C 0.5880(8) 0.1543(7) 0.8422(6) 0.0096(9) Uani 1 1 d . . . . .
H2A H 0.632790 0.045674 0.823245 0.012 Uiso 1 1 calc R U . . .
H2B H 0.467949 0.162319 0.842512 0.012 Uiso 1 1 calc R U . . .
N1 N 0.6681(6) 0.2625(6) 0.7380(5) 0.0078(11) Uani 1 1 d . . . . .
C3 C 0.4173(8) 0.3669(7) 0.6542(6) 0.0096(9) Uani 1 1 d . . . . .
H3A H 0.369655 0.389050 0.572900 0.012 Uiso 1 1 calc R U . . .
H3B H 0.341481 0.305440 0.717889 0.012 Uiso 1 1 calc R U . . .
C4 C 0.5843(8) 0.2768(7) 0.6219(6) 0.0109(13) Uani 1 1 d . . . . .
H4A H 0.571059 0.171541 0.594004 0.013 Uiso 1 1 calc R U . . .
H4B H 0.653012 0.330761 0.547314 0.013 Uiso 1 1 calc R U . . .
O2 O 0.4390(5) 0.5100(5) 0.7107(4) 0.0110(9) Uani 1 1 d . . . . .
H2 H 0.347379 0.562164 0.729698 0.016 Uiso 1 1 calc R U . . .
C5 C 0.9517(8) 0.3367(8) 0.6589(6) 0.0116(13) Uani 1 1 d . . . . .
H5A H 1.068516 0.295368 0.634888 0.014 Uiso 1 1 calc R U . . .
H5B H 0.919601 0.397160 0.581481 0.014 Uiso 1 1 calc R U . . .
C6 C 0.8445(8) 0.2039(7) 0.6965(7) 0.0110(13) Uani 1 1 d . . . . .
H6A H 0.855209 0.136774 0.619984 0.013 Uiso 1 1 calc R U . . .
H6B H 0.882399 0.139885 0.769965 0.013 Uiso 1 1 calc R U . . .
O3 O 0.9316(5) 0.4367(5) 0.7706(4) 0.0097(9) Uani 1 1 d . . . . .
H3D H 0.969239 0.377466 0.844171 0.012 Uiso 1 1 d R U . . .
N2 N 0.8475(7) 0.6983(7) 0.9928(5) 0.0125(12) Uani 1 1 d . . . . .
O4 O 0.8128(6) 0.5601(5) 1.0251(5) 0.0148(7) Uani 1 1 d . . . . .
O5 O 0.7962(6) 0.7627(5) 0.8917(5) 0.0139(10) Uani 1 1 d . . . . .
O6 O 0.9275(6) 0.7685(5) 1.0571(5) 0.0148(7) Uani 1 1 d . . . . .
N3 N 0.6758(7) 0.7835(6) 0.6268(5) 0.0103(11) Uani 1 1 d . . . . .
O7 O 0.5581(5) 0.7978(5) 0.7245(4) 0.0086(6) Uani 1 1 d . . . . .
O8 O 0.7710(6) 0.6575(5) 0.6251(4) 0.0120(10) Uani 1 1 d . . . . .
O9 O 0.6985(7) 0.8848(5) 0.5390(5) 0.0193(11) Uani 1 1 d . . . . .
C7 C 0.1377(10) 0.8433(9) 0.7000(8) 0.0234(17) Uani 1 1 d . . . . .
H7A H 0.107295 0.867833 0.793645 0.035 Uiso 1 1 calc R U . . .
H7B H 0.049725 0.886540 0.652916 0.035 Uiso 1 1 calc R U . . .
H7C H 0.240283 0.888983 0.661384 0.035 Uiso 1 1 calc R U . . .
O10 O 0.1606(6) 0.6786(6) 0.6884(5) 0.0185(11) Uani 1 1 d . . . . .
H10 H 0.070464 0.640357 0.715019 0.028 Uiso 1 1 calc R U . . .


_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 O1 2.250(4) 2_667 ?
Gd1 O1 2.300(4) . ?
Gd1 O2 2.384(4) . ?
Gd1 O3 2.491(4) . ?
Gd1 O8 2.495(5) . ?
Gd1 O5 2.519(4) . ?
Gd1 O7 2.544(4) . ?
Gd1 O4 2.577(4) . ?
Gd1 N1 2.679(5) . ?
Gd1 N3 2.944(5) . ?
Gd1 N2 2.965(5) . ?
Gd1 Gd1 3.7077(7) 2_667 ?
O1 C1 1.418(7) . ?
C1 C2 1.518(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.485(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N1 C4 1.482(8) . ?
N1 C6 1.492(8) . ?
C3 O2 1.435(7) . ?
C3 C4 1.510(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O2 H2 0.8400 . ?
C5 O3 1.452(7) . ?
C5 C6 1.508(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O3 H3D 0.9700 . ?
N2 O6 1.237(7) . ?
N2 O4 1.266(7) . ?
N2 O5 1.273(7) . ?
N3 O9 1.222(7) . ?
N3 O7 1.268(7) . ?
N3 O8 1.278(7) . ?
C7 O10 1.424(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O10 H10 0.8400 . ?

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
O1 Gd1 O1 70.88(17) 2_667 . ?
O1 Gd1 O2 89.72(15) 2_667 . ?
O1 Gd1 O2 95.64(15) . . ?
O1 Gd1 O3 149.76(15) 2_667 . ?
O1 Gd1 O3 98.52(15) . . ?
O2 Gd1 O3 119.98(14) . . ?
O1 Gd1 O8 130.07(15) 2_667 . ?
O1 Gd1 O8 157.79(14) . . ?
O2 Gd1 O8 79.04(15) . . ?
O3 Gd1 O8 66.85(14) . . ?
O1 Gd1 O5 83.68(16) 2_667 . ?
O1 Gd1 O5 121.86(14) . . ?
O2 Gd1 O5 136.61(14) . . ?
O3 Gd1 O5 78.24(15) . . ?
O8 Gd1 O5 73.14(15) . . ?
O1 Gd1 O7 79.62(14) 2_667 . ?
O1 Gd1 O7 146.72(15) . . ?
O2 Gd1 O7 68.61(14) . . ?
O3 Gd1 O7 114.76(14) . . ?
O8 Gd1 O7 50.87(14) . . ?
O5 Gd1 O7 68.02(14) . . ?
O1 Gd1 O4 81.35(15) 2_667 . ?
O1 Gd1 O4 74.14(15) . . ?
O2 Gd1 O4 168.15(15) . . ?
O3 Gd1 O4 68.43(15) . . ?
O8 Gd1 O4 112.69(15) . . ?
O5 Gd1 O4 50.37(14) . . ?
O7 Gd1 O4 116.88(14) . . ?
O1 Gd1 N1 128.80(16) 2_667 . ?
O1 Gd1 N1 68.19(15) . . ?
O2 Gd1 N1 65.54(15) . . ?
O3 Gd1 N1 66.77(15) . . ?
O8 Gd1 N1 90.19(15) . . ?
O5 Gd1 N1 144.91(16) . . ?
O7 Gd1 N1 124.25(14) . . ?
O4 Gd1 N1 114.47(15) . . ?
O1 Gd1 N3 104.72(15) 2_667 . ?
O1 Gd1 N3 167.97(15) . . ?
O2 Gd1 N3 72.90(15) . . ?
O3 Gd1 N3 90.59(15) . . ?
O8 Gd1 N3 25.50(15) . . ?
O5 Gd1 N3 67.59(14) . . ?
O7 Gd1 N3 25.40(14) . . ?
O4 Gd1 N3 116.82(15) . . ?
N1 Gd1 N3 108.90(15) . . ?
O1 Gd1 N2 81.01(15) 2_667 . ?
O1 Gd1 N2 97.86(15) . . ?
O2 Gd1 N2 160.10(15) . . ?
O3 Gd1 N2 72.30(15) . . ?
O8 Gd1 N2 93.47(15) . . ?
O5 Gd1 N2 25.20(15) . . ?
O7 Gd1 N2 92.30(15) . . ?
O4 Gd1 N2 25.19(15) . . ?
N1 Gd1 N2 133.47(16) . . ?
N3 Gd1 N2 92.37(15) . . ?
O1 Gd1 Gd1 35.89(11) 2_667 2_667 ?
O1 Gd1 Gd1 34.99(10) . 2_667 ?
O2 Gd1 Gd1 93.32(11) . 2_667 ?
O3 Gd1 Gd1 128.05(10) . 2_667 ?
O8 Gd1 Gd1 164.82(10) . 2_667 ?
O5 Gd1 Gd1 105.11(11) . 2_667 ?
O7 Gd1 Gd1 114.16(10) . 2_667 ?
O4 Gd1 Gd1 74.88(11) . 2_667 ?
N1 Gd1 Gd1 98.62(11) . 2_667 ?
N3 Gd1 Gd1 139.55(11) . 2_667 ?
N2 Gd1 Gd1 89.42(11) . 2_667 ?
C1 O1 Gd1 130.9(4) . 2_667 ?
C1 O1 Gd1 119.3(4) . . ?
Gd1 O1 Gd1 109.12(17) 2_667 . ?
O1 C1 C2 108.9(5) . . ?
O1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C1 109.9(5) . . ?
N1 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 N1 C2 111.2(5) . . ?
C4 N1 C6 109.8(5) . . ?
C2 N1 C6 109.2(5) . . ?
C4 N1 Gd1 108.3(4) . . ?
C2 N1 Gd1 107.2(3) . . ?
C6 N1 Gd1 111.1(4) . . ?
O2 C3 C4 107.8(5) . . ?
O2 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
O2 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.5 . . ?
N1 C4 C3 110.9(5) . . ?
N1 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?
C3 O2 Gd1 125.4(4) . . ?
C3 O2 H2 109.5 . . ?
Gd1 O2 H2 117.1 . . ?
O3 C5 C6 108.9(5) . . ?
O3 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
O3 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
N1 C6 C5 111.3(5) . . ?
N1 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C5 O3 Gd1 112.7(3) . . ?
C5 O3 H3D 109.0 . . ?
Gd1 O3 H3D 109.0 . . ?
O6 N2 O4 121.4(5) . . ?
O6 N2 O5 121.2(5) . . ?
O4 N2 O5 117.4(5) . . ?
O6 N2 Gd1 176.8(4) . . ?
O4 N2 Gd1 60.0(3) . . ?
O5 N2 Gd1 57.4(3) . . ?
N2 O4 Gd1 94.8(3) . . ?
N2 O5 Gd1 97.4(3) . . ?
O9 N3 O7 122.2(5) . . ?
O9 N3 O8 121.4(6) . . ?
O7 N3 O8 116.5(5) . . ?
O9 N3 Gd1 176.5(4) . . ?
O7 N3 Gd1 59.4(3) . . ?
O8 N3 Gd1 57.2(3) . . ?
N3 O7 Gd1 95.2(3) . . ?
N3 O8 Gd1 97.3(3) . . ?
O10 C7 H7A 109.5 . . ?
O10 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O10 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C7 O10 H10 109.5 . . ?

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
Gd1 O1 C1 C2 117.5(5) 2_667 . . . ?
Gd1 O1 C1 C2 -51.8(6) . . . . ?
O1 C1 C2 N1 57.3(7) . . . . ?
C1 C2 N1 C4 -154.4(5) . . . . ?
C1 C2 N1 C6 84.2(6) . . . . ?
C1 C2 N1 Gd1 -36.2(6) . . . . ?
C2 N1 C4 C3 71.0(6) . . . . ?
C6 N1 C4 C3 -168.0(5) . . . . ?
Gd1 N1 C4 C3 -46.5(6) . . . . ?
O2 C3 C4 N1 51.5(7) . . . . ?
C4 C3 O2 Gd1 -32.3(7) . . . . ?
C4 N1 C6 C5 91.0(6) . . . . ?
C2 N1 C6 C5 -146.8(5) . . . . ?
Gd1 N1 C6 C5 -28.8(6) . . . . ?
O3 C5 C6 N1 57.5(7) . . . . ?
C6 C5 O3 Gd1 -58.4(6) . . . . ?
O6 N2 O4 Gd1 176.7(5) . . . . ?
O5 N2 O4 Gd1 -2.9(6) . . . . ?
O6 N2 O5 Gd1 -176.6(5) . . . . ?
O4 N2 O5 Gd1 3.0(6) . . . . ?
O9 N3 O7 Gd1 -176.3(5) . . . . ?
O8 N3 O7 Gd1 3.2(5) . . . . ?
O9 N3 O8 Gd1 176.2(5) . . . . ?
O7 N3 O8 Gd1 -3.3(5) . . . . ?

_refine_diff_density_max         1.318
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.168


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol, diethyl ether'
