# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_compound-1
_database_code_depnum_ccdc_archive 'CCDC 1014973'
_audit_update_record             
;
2014-07-19 deposited with the CCDC.
2014-11-28 downloaded from the CCDC.
;
_audit_creation_date             2014-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H32 Gd2 N6 O16'
_chemical_formula_sum            'C36 H32 Gd2 N6 O16'
_chemical_formula_weight         1119.18
_chemical_melting_point          ?
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'
Gd Gd -0.1653 3.9035 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   9.6007(4)
_cell_length_b                   11.5481(5)
_cell_length_c                   17.5905(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.476(4)
_cell_angle_gamma                90.00
_cell_volume                     1948.45(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4880
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.0430
_cell_measurement_theta_min      3.5390
_exptl_absorpt_coefficient_mu    3.456
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8097
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.53
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.3415
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -71.00   15.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4978  -37.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   27.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4978  -99.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega  -58.00   16.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7321  -37.0000   60.0000 74
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0213134000
_diffrn_orient_matrix_UB_12      0.0559081000
_diffrn_orient_matrix_UB_13      0.0124153000
_diffrn_orient_matrix_UB_21      0.0519796000
_diffrn_orient_matrix_UB_22      -0.0251349000
_diffrn_orient_matrix_UB_23      0.0247549000
_diffrn_orient_matrix_UB_31      0.0482698000
_diffrn_orient_matrix_UB_32      0.0023845000
_diffrn_orient_matrix_UB_33      -0.0293446000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2987
_reflns_number_total             3413
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0097P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0613
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C3(H3), C18(H18), C11(H11), C4(H4), C9(H9), C10(H10), C15(H15),
 C6(H6), C16(H16), C17(H17), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Gd1 Gd 0.311686(19) 0.396779(17) 0.493967(10) 0.00827(8) Uani 1 d . . .
O5 O 0.2870(3) 0.5976(2) 0.48498(15) 0.0146(7) Uani 1 d . . .
O3 O 0.1121(3) 0.4099(2) 0.57649(15) 0.0131(7) Uani 1 d . . .
O7 O 0.3808(3) 0.4112(2) 0.36580(15) 0.0160(7) Uani 1 d . . .
O8 O 0.2442(4) 0.2157(3) 0.43854(17) 0.0149(7) Uani 1 d . . .
O1 O 0.5233(3) 0.2930(2) 0.49249(14) 0.0136(7) Uani 1 d . . .
O2 O 0.2536(3) 0.2656(2) 0.60368(14) 0.0143(7) Uani 1 d . . .
O4 O 0.4433(3) 0.4738(3) 0.59660(14) 0.0162(7) Uani 1 d . . .
O6 O 0.1014(3) 0.4298(3) 0.41897(18) 0.0151(7) Uani 1 d . . .
N2 N 0.3374(4) 0.4323(3) 0.82273(19) 0.0181(9) Uani 1 d . . .
C12 C 0.5025(4) 0.6155(4) 0.7775(2) 0.0126(10) Uani 1 d . . .
H12 H 0.5603 0.6754 0.7628 0.015 Uiso 1 calc . . R
C13 C 0.1436(4) 0.3203(4) 0.6147(2) 0.0127(9) Uani 1 d . . .
N3 N 0.0132(4) 0.1618(3) 0.78250(19) 0.0209(9) Uani 1 d . . .
N1 N 0.9727(4) 0.1447(3) 0.44574(19) 0.0167(8) Uani 1 d . . .
C3 C 0.6849(4) 0.1123(4) 0.4387(2) 0.0154(10) Uani 1 d . . .
H3 H 0.5888 0.1018 0.4356 0.018 Uiso 1 calc . . R
C1 C 0.6519(4) 0.3108(4) 0.4938(2) 0.0115(9) Uani 1 d . . .
C18 C -0.0908(4) 0.3163(4) 0.6738(2) 0.0157(10) Uani 1 d . . .
H18 H -0.1252 0.3694 0.6380 0.019 Uiso 1 calc . . R
C11 C 0.4532(5) 0.6132(4) 0.8502(2) 0.0177(10) Uani 1 d . . .
H11 H 0.4734 0.6723 0.8848 0.021 Uiso 1 calc . . R
C8 C 0.4652(4) 0.5282(4) 0.7266(2) 0.0099(9) Uani 1 d . . .
C4 C 0.7732(4) 0.0269(4) 0.4145(2) 0.0185(10) Uani 1 d . . .
H4 H 0.7379 -0.0431 0.3959 0.022 Uiso 1 calc . . R
C9 C 0.3808(4) 0.4397(4) 0.7512(2) 0.0171(10) Uani 1 d . . .
H9 H 0.3527 0.3826 0.7165 0.021 Uiso 1 calc . . R
C10 C 0.3726(5) 0.5194(4) 0.8693(2) 0.0181(10) Uani 1 d . . .
H10 H 0.3405 0.5168 0.9184 0.022 Uiso 1 calc . . R
C2 C 0.7422(4) 0.2142(3) 0.4677(2) 0.0096(9) Uani 1 d . . .
C15 C 0.0928(4) 0.2011(4) 0.7285(2) 0.0146(10) Uani 1 d . . .
H15 H 0.1847 0.1756 0.7281 0.018 Uiso 1 calc . . R
C14 C 0.0463(4) 0.2782(4) 0.6728(2) 0.0136(10) Uani 1 d . . .
C6 C 0.8854(4) 0.2265(4) 0.4696(2) 0.0139(10) Uani 1 d . . .
H6 H 0.9235 0.2953 0.4885 0.017 Uiso 1 calc . . R
C7 C 0.5122(4) 0.5297(4) 0.6461(2) 0.0114(9) Uani 1 d . . .
C16 C -0.1194(5) 0.1962(4) 0.7817(2) 0.0223(11) Uani 1 d . . .
H16 H -0.1768 0.1667 0.8183 0.027 Uiso 1 calc . . R
C17 C -0.1753(4) 0.2739(4) 0.7290(2) 0.0189(10) Uani 1 d . . .
H17 H -0.2679 0.2972 0.7306 0.023 Uiso 1 calc . . R
C5 C 0.9158(5) 0.0475(4) 0.4186(2) 0.0187(10) Uani 1 d . . .
H5 H 0.9747 -0.0099 0.4014 0.022 Uiso 1 calc . . R
H8A H 0.176(6) 0.186(5) 0.438(3) 0.038(19) Uiso 1 d . . .
H8B H 0.273(5) 0.189(5) 0.397(3) 0.037(15) Uiso 1 d . . .
H6A H 0.076(5) 0.399(4) 0.365(3) 0.022(12) Uiso 1 d . . .
H6B H 0.051(5) 0.468(4) 0.421(3) 0.011(16) Uiso 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 O5 2.336(3) . ?
Gd1 O3 2.458(2) . ?
Gd1 O7 2.383(2) . ?
Gd1 O8 2.385(3) . ?
Gd1 O1 2.360(3) . ?
Gd1 O2 2.535(3) . ?
Gd1 O4 2.335(3) . ?
Gd1 O6 2.394(3) . ?
Gd1 C13 2.861(4) . ?
O5 C1 1.259(5) 3_666 ?
O3 C13 1.263(5) . ?
O7 C7 1.259(5) 3_666 ?
O1 C1 1.251(5) . ?
O2 C13 1.253(5) . ?
O4 C7 1.250(5) . ?
N2 C9 1.345(5) . ?
N2 C10 1.332(6) . ?
C12 C11 1.384(5) . ?
C12 C8 1.385(6) . ?
C13 C14 1.495(5) . ?
N3 C15 1.325(5) . ?
N3 C16 1.333(6) . ?
N1 C6 1.342(5) . ?
N1 C5 1.328(6) . ?
C3 C4 1.380(6) . ?
C3 C2 1.386(6) . ?
C1 O5 1.259(5) 3_666 ?
C1 C2 1.497(5) . ?
C18 C14 1.388(6) . ?
C18 C17 1.381(5) . ?
C11 C10 1.381(6) . ?
C8 C9 1.385(6) . ?
C8 C7 1.505(5) . ?
C4 C5 1.388(6) . ?
C2 C6 1.381(5) . ?
C15 C14 1.385(6) . ?
C7 O7 1.259(5) 3_666 ?
C16 C17 1.382(6) . ?

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
O5 Gd1 O3 84.22(9) . . ?
O5 Gd1 O7 84.16(9) . . ?
O5 Gd1 O8 144.86(11) . . ?
O5 Gd1 O1 126.03(9) . . ?
O5 Gd1 O2 128.32(9) . . ?
O5 Gd1 O6 73.97(11) . . ?
O5 Gd1 C13 107.33(11) . . ?
O3 Gd1 O2 52.02(9) . . ?
O3 Gd1 C13 26.09(11) . . ?
O7 Gd1 O3 144.13(10) . . ?
O7 Gd1 O8 75.89(10) . . ?
O7 Gd1 O2 147.29(9) . . ?
O7 Gd1 O6 74.36(10) . . ?
O7 Gd1 C13 155.84(11) . . ?
O8 Gd1 O3 95.21(10) . . ?
O8 Gd1 O2 73.88(10) . . ?
O8 Gd1 O6 72.94(12) . . ?
O8 Gd1 C13 83.15(11) . . ?
O1 Gd1 O3 137.00(9) . . ?
O1 Gd1 O7 75.52(9) . . ?
O1 Gd1 O8 76.65(11) . . ?
O1 Gd1 O2 85.56(9) . . ?
O1 Gd1 O6 141.33(11) . . ?
O1 Gd1 C13 111.40(11) . . ?
O2 Gd1 C13 25.96(11) . . ?
O4 Gd1 O5 73.98(10) . . ?
O4 Gd1 O3 85.95(9) . . ?
O4 Gd1 O7 122.78(9) . . ?
O4 Gd1 O8 141.13(11) . . ?
O4 Gd1 O1 76.38(10) . . ?
O4 Gd1 O2 76.61(9) . . ?
O4 Gd1 O6 141.34(11) . . ?
O4 Gd1 C13 81.24(10) . . ?
O6 Gd1 O3 69.83(10) . . ?
O6 Gd1 O2 107.86(10) . . ?
O6 Gd1 C13 88.20(11) . . ?
C1 O5 Gd1 140.4(3) 3_666 . ?
C13 O3 Gd1 95.1(2) . . ?
C7 O7 Gd1 117.2(3) 3_666 . ?
C1 O1 Gd1 140.0(3) . . ?
C13 O2 Gd1 91.7(2) . . ?
C7 O4 Gd1 171.1(3) . . ?
C10 N2 C9 116.6(4) . . ?
C11 C12 C8 119.6(4) . . ?
O3 C13 Gd1 58.82(18) . . ?
O3 C13 C14 119.1(4) . . ?
O2 C13 Gd1 62.29(19) . . ?
O2 C13 O3 121.0(3) . . ?
O2 C13 C14 119.8(4) . . ?
C14 C13 Gd1 175.2(3) . . ?
C15 N3 C16 118.1(4) . . ?
C5 N1 C6 117.0(4) . . ?
C4 C3 C2 118.8(4) . . ?
O5 C1 C2 116.7(4) 3_666 . ?
O1 C1 O5 126.2(4) . 3_666 ?
O1 C1 C2 117.1(4) . . ?
C17 C18 C14 118.9(4) . . ?
C10 C11 C12 117.3(4) . . ?
C12 C8 C9 118.3(3) . . ?
C12 C8 C7 121.3(3) . . ?
C9 C8 C7 120.4(4) . . ?
C3 C4 C5 118.6(4) . . ?
N2 C9 C8 123.2(4) . . ?
N2 C10 C11 124.9(4) . . ?
C3 C2 C1 121.3(4) . . ?
C6 C2 C3 118.3(4) . . ?
C6 C2 C1 120.3(4) . . ?
N3 C15 C14 123.3(4) . . ?
C18 C14 C13 121.8(4) . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 C18 118.1(3) . . ?
N1 C6 C2 123.7(4) . . ?
O7 C7 C8 116.3(4) 3_666 . ?
O4 C7 O7 125.1(3) . 3_666 ?
O4 C7 C8 118.6(3) . . ?
N3 C16 C17 122.9(4) . . ?
C18 C17 C16 118.6(4) . . ?
N1 C5 C4 123.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_compound-3
_database_code_depnum_ccdc_archive 'CCDC 1014974'
_audit_update_record             
;
2014-07-19 deposited with the CCDC.
2014-11-28 downloaded from the CCDC.
;
_audit_creation_date             2014-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C72 H56 Gd8 N12 O44, 4(Cl O4), 4(O)'
_chemical_formula_sum            'C72 H88 Cl4 Gd8 N12 O64'
_chemical_formula_weight         3545.34
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.9574(8)
_cell_length_b                   19.0647(11)
_cell_length_c                   18.6238(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.514(4)
_cell_angle_gamma                90.00
_cell_volume                     5508.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9671
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      3.4910
_exptl_absorpt_coefficient_mu    4.949
_exptl_absorpt_correction_T_max  0.6929
_exptl_absorpt_correction_T_min  0.4377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45596
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.37
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7166
_reflns_number_total             9671
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.593
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         9671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0371P)²+59.2818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1214
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 O1(H1), O2(H2), O3(H3), O4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4A), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C19(H19), C21(H21),
  C24(H24), C25(H25), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Gd1 Gd 0.62415(3) 0.26029(3) 1.25226(2) 0.02013(13) Uani 1 d . . .
Gd2 Gd 0.56740(3) 0.30241(3) 1.43630(2) 0.01868(13) Uani 1 d . . .
Gd3 Gd 0.79959(3) 0.26445(3) 1.43014(2) 0.02112(13) Uani 1 d . . .
Gd4 Gd 0.63429(3) 0.11607(3) 1.39496(2) 0.01850(13) Uani 1 d . . .
Cl1 Cl 0.7644(2) 0.03528(17) 1.18913(17) 0.0454(8) Uani 1 d . . .
Cl2 Cl 0.1865(2) 0.2567(2) 0.44525(19) 0.0540(9) Uani 1 d . . .
O1 O 0.6716(4) 0.3222(3) 1.3658(3) 0.0221(15) Uani 1 d . . .
H1 H 0.6810 0.3732 1.3582 0.027 Uiso 1 calc . . R
O1W O -0.1871(8) 0.0737(7) 0.9777(7) 0.098(4) Uani 1 d . . .
O2W O -0.0741(7) -0.0094(5) 0.9167(5) 0.062(3) Uani 1 d . . .
O3W O 0.9580(5) 0.2802(5) 1.4837(4) 0.043(2) Uani 1 d . . .
O4W O 0.5913(5) 0.2634(4) 1.1124(4) 0.037(2) Uani 1 d . . .
O5W O 0.6546(5) 0.3782(4) 1.2143(4) 0.0299(17) Uani 1 d . . .
O6W O 0.4737(5) 0.3631(4) 1.5031(4) 0.041(2) Uani 1 d . . .
O7W O 0.8365(5) 0.3891(4) 1.4207(4) 0.0346(19) Uani 1 d . . .
O8W O 0.5776(5) 0.4337(4) 1.4240(4) 0.0325(18) Uani 1 d . . .
O2 O 0.5525(4) 0.2130(3) 1.3434(3) 0.0167(14) Uani 1 d . . .
H2 H 0.4909 0.2006 1.3216 0.020 Uiso 1 calc . . R
O3 O 0.7205(4) 0.1849(3) 1.3367(3) 0.0215(15) Uani 1 d . . .
H3 H 0.7587 0.1565 1.3124 0.026 Uiso 1 calc . . R
O4 O 0.6797(4) 0.2140(4) 1.4687(3) 0.0210(15) Uani 1 d . . .
H4 H 0.6938 0.2025 1.5225 0.025 Uiso 1 calc . . R
O5 O 0.7676(5) 0.0706(4) 1.4565(4) 0.0276(16) Uani 1 d . . .
O6 O 0.7585(5) 0.2512(5) 1.2154(4) 0.042(2) Uani 1 d . . .
O7 O 0.4867(5) 0.3140(4) 1.2281(4) 0.0297(17) Uani 1 d . . .
O8 O 0.5063(5) -0.2161(4) 1.5097(4) 0.0242(16) Uani 1 d . . .
O9 O 0.8013(5) 0.3151(4) 1.5459(3) 0.0258(16) Uani 1 d . . .
O10 O 0.6648(5) 0.3423(4) 1.5478(4) 0.0283(17) Uani 1 d . . .
O11 O 0.4649(5) -0.1072(4) 1.5309(4) 0.0271(17) Uani 1 d . . .
O12 O 0.8626(5) 0.1589(4) 1.4840(4) 0.0334(18) Uani 1 d . . .
O13 O 0.4556(5) 0.3400(4) 1.3359(4) 0.0333(19) Uani 1 d . . .
O14 O 0.5607(5) 0.1563(4) 1.1953(4) 0.0281(17) Uani 1 d . . .
O15 O 0.5800(5) 0.0688(4) 1.2786(4) 0.0285(17) Uani 1 d . . .
O16 O 0.8478(6) 0.2829(5) 1.3225(5) 0.051(2) Uani 1 d . . .
O17 O 0.8391(9) 0.0101(8) 1.1685(9) 0.124(6) Uani 1 d . . .
O18 O 0.7091(9) 0.0737(6) 1.1318(6) 0.101(5) Uani 1 d . . .
O19 O 0.7180(6) -0.0255(5) 1.2081(4) 0.047(2) Uani 1 d . . .
O20 O 0.7916(6) 0.0787(5) 1.2519(5) 0.061(3) Uani 1 d . . .
O21 O 0.2160(11) 0.3094(8) 0.4032(7) 0.125(6) Uani 1 d . . .
O22 O 0.2250(7) 0.1922(6) 0.4272(6) 0.078(3) Uani 1 d . . .
O23 O 0.2121(7) 0.2732(6) 0.5214(5) 0.068(3) Uani 1 d . . .
O24 O 0.0938(6) 0.2524(7) 0.4231(6) 0.075(3) Uani 1 d . . .
N1 N 0.4106(6) 0.0303(5) 1.0367(5) 0.037(2) Uani 1 d . . .
N2 N 0.2334(6) 0.3483(5) 1.1160(4) 0.035(2) Uani 1 d . . .
N3 N 0.6195(6) -0.0181(5) 1.4081(4) 0.025(2) Uani 1 d . . .
N4 N 0.8842(6) 0.3392(5) 1.7714(4) 0.029(2) Uani 1 d . . .
N5 N 1.0312(7) 0.0373(6) 1.6347(6) 0.062(4) Uani 1 d . . .
N6 N 0.9695(9) 0.1906(7) 1.1343(6) 0.057(4) Uani 1 d . . .
C1 C 1.0581(11) 0.2574(14) 1.2313(9) 0.116(9) Uani 1 d . . .
H1A H 1.1132 0.2765 1.2528 0.139 Uiso 1 calc . . R
C2 C 1.0440(11) 0.2179(12) 1.1676(8) 0.088(7) Uani 1 d . . .
H2A H 1.0917 0.2099 1.1461 0.106 Uiso 1 calc . . R
C3 C 0.4464(12) -0.0671(8) 1.1163(8) 0.075(5) Uani 1 d . . .
H3A H 0.4425 -0.1162 1.1235 0.090 Uiso 1 calc . . R
C4 C 0.9893(10) 0.2677(11) 1.2620(8) 0.083(6) Uani 1 d . . .
H4A H 0.9971 0.2913 1.3080 0.100 Uiso 1 calc . . R
C5 C 0.9386(10) -0.0628(8) 1.5999(9) 0.082(6) Uani 1 d . . .
H5 H 0.9262 -0.1107 1.6069 0.098 Uiso 1 calc . . R
C6 C 1.0143(10) -0.0302(8) 1.6411(9) 0.077(6) Uani 1 d . . .
H6 H 1.0547 -0.0579 1.6749 0.093 Uiso 1 calc . . R
C7 C 0.2107(8) 0.4092(9) 1.2223(7) 0.061(5) Uani 1 d . . .
H7 H 0.1735 0.4371 1.2436 0.074 Uiso 1 calc . . R
C8 C 0.8835(9) -0.0212(7) 1.5489(8) 0.058(4) Uani 1 d . . .
H8 H 0.8334 -0.0416 1.5182 0.069 Uiso 1 calc . . R
C9 C 0.1846(9) 0.3850(9) 1.1510(7) 0.061(4) Uani 1 d . . .
H9 H 0.1274 0.3954 1.1248 0.073 Uiso 1 calc . . R
C10 C 0.4936(9) -0.0255(6) 1.1724(7) 0.053(4) Uani 1 d . . .
H10 H 0.5203 -0.0448 1.2192 0.063 Uiso 1 calc . . R
C11 C 0.4055(9) -0.0375(7) 1.0509(7) 0.053(4) Uani 1 d . . .
H11 H 0.3718 -0.0668 1.0138 0.064 Uiso 1 calc . . R
C12 C 0.7516(8) 0.4008(8) 1.7722(6) 0.050(4) Uani 1 d . . .
H12 H 0.7186 0.4266 1.7994 0.061 Uiso 1 calc . . R
C13 C 0.8322(8) 0.3717(8) 1.8073(6) 0.049(4) Uani 1 d . . .
H13 H 0.8504 0.3756 1.8595 0.059 Uiso 1 calc . . R
C14 C 0.2930(8) 0.3919(7) 1.2624(7) 0.050(4) Uani 1 d . . .
H14 H 0.3123 0.4052 1.3127 0.059 Uiso 1 calc . . R
C15 C 0.9754(8) 0.0776(7) 1.5849(7) 0.047(3) Uani 1 d . . .
H15 H 0.9882 0.1257 1.5796 0.057 Uiso 1 calc . . R
C16 C 0.9074(7) 0.2436(7) 1.2258(6) 0.036(3) Uani 1 d . . .
C17 C 0.8385(7) 0.0964(6) 1.4896(5) 0.028(3) Uani 1 d . . .
C18 C 0.8315(8) 0.2585(6) 1.2557(7) 0.036(3) Uani 1 d . . .
C19 C 0.4594(7) 0.0707(6) 1.0897(6) 0.033(3) Uani 1 d . . .
H19 H 0.4659 0.1189 1.0795 0.040 Uiso 1 calc . . R
C20 C 0.8999(8) 0.0493(6) 1.5416(6) 0.038(3) Uani 1 d . . .
C21 C 0.9017(8) 0.2027(6) 1.1637(6) 0.039(3) Uani 1 d . . .
H21 H 0.8477 0.1823 1.1410 0.046 Uiso 1 calc . . R
C22 C 0.4368(7) 0.3347(5) 1.2677(5) 0.023(2) Uani 1 d . . .
C23 C 0.3458(7) 0.3549(6) 1.2274(5) 0.028(2) Uani 1 d . . .
C24 C 0.6856(8) -0.1300(6) 1.4015(6) 0.034(3) Uani 1 d . . .
H24 H 0.7284 -0.1570 1.3863 0.041 Uiso 1 calc . . R
C25 C 0.6305(7) -0.1612(6) 1.4396(6) 0.029(2) Uani 1 d . . .
H25 H 0.6346 -0.2100 1.4505 0.034 Uiso 1 calc . . R
C26 C 0.5093(6) -0.1504(5) 1.5046(5) 0.021(2) Uani 1 d . . .
C27 C 0.5700(6) -0.1204(5) 1.4613(5) 0.021(2) Uani 1 d . . .
C28 C 0.7737(7) 0.3537(6) 1.6586(5) 0.026(2) Uani 1 d . . .
C29 C 0.7434(7) 0.3348(6) 1.5777(5) 0.027(2) Uani 1 d . . .
C30 C 0.7223(7) 0.3904(6) 1.6968(6) 0.034(3) Uani 1 d . . .
H30 H 0.6678 0.4082 1.6714 0.040 Uiso 1 calc . . R
C31 C 0.5003(7) 0.0450(6) 1.1578(5) 0.028(2) Uani 1 d . . .
C32 C 0.3139(7) 0.3347(5) 1.1550(5) 0.026(2) Uani 1 d . . .
H32 H 0.3512 0.3097 1.1311 0.031 Uiso 1 calc . . R
C33 C 0.5665(6) -0.0509(6) 1.4438(5) 0.024(2) Uani 1 d . . .
H33 H 0.5231 -0.0235 1.4577 0.029 Uiso 1 calc . . R
C34 C 0.5510(6) 0.0937(5) 1.2148(5) 0.023(2) Uani 1 d . . .
C35 C 0.8524(6) 0.3302(5) 1.6989(5) 0.020(2) Uani 1 d . . .
H35 H 0.8874 0.3052 1.6727 0.024 Uiso 1 calc . . R
C36 C 0.6778(7) -0.0595(6) 1.3859(6) 0.028(3) Uani 1 d . . .
H36 H 0.7147 -0.0389 1.3585 0.034 Uiso 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 Gd2 3.8293(7) . ?
Gd1 Gd3 3.8058(7) . ?
Gd1 Gd4 3.8009(7) . ?
Gd1 O1 2.386(6) . ?
Gd1 O4W 2.535(7) . ?
Gd1 O5W 2.438(7) . ?
Gd1 O2 2.431(6) . ?
Gd1 O3 2.403(7) . ?
Gd1 O6 2.404(8) . ?
Gd1 O7 2.367(7) . ?
Gd1 O14 2.362(7) . ?
Gd2 Gd3 3.8032(7) . ?
Gd2 Gd4 3.8388(7) . ?
Gd2 O1 2.376(7) . ?
Gd2 O6W 2.448(7) . ?
Gd2 O8W 2.522(8) . ?
Gd2 O2 2.401(6) . ?
Gd2 O4 2.431(7) . ?
Gd2 O8 2.378(7) 3_658 ?
Gd2 O10 2.407(7) . ?
Gd2 O13 2.373(7) . ?
Gd3 Gd4 3.8186(7) . ?
Gd3 O1 2.382(7) . ?
Gd3 O3W 2.510(8) . ?
Gd3 O7W 2.464(7) . ?
Gd3 O3 2.428(6) . ?
Gd3 O4 2.396(6) . ?
Gd3 O9 2.357(6) . ?
Gd3 O12 2.365(8) . ?
Gd3 O16 2.335(8) . ?
Gd4 O2 2.335(6) . ?
Gd4 O3 2.343(6) . ?
Gd4 O4 2.331(7) . ?
Gd4 O5 2.334(7) . ?
Gd4 O11 2.337(7) 3_658 ?
Gd4 O15 2.320(7) . ?
Gd4 N3 2.585(9) . ?
Cl1 O17 1.419(12) . ?
Cl1 O18 1.420(11) . ?
Cl1 O19 1.462(10) . ?
Cl1 O20 1.415(9) . ?
Cl2 O21 1.420(12) . ?
Cl2 O22 1.448(11) . ?
Cl2 O23 1.417(10) . ?
Cl2 O24 1.442(10) . ?
O1 H1 1.0000 . ?
O2 H2 1.0000 . ?
O3 H3 1.0000 . ?
O4 H4 1.0000 . ?
O5 C17 1.254(12) . ?
O6 C18 1.237(14) . ?
O7 C22 1.268(12) . ?
O8 Gd2 2.378(7) 3_658 ?
O8 C26 1.258(12) . ?
O9 C29 1.265(12) . ?
O10 C29 1.256(13) . ?
O11 Gd4 2.337(7) 3_658 ?
O11 C26 1.259(12) . ?
O12 C17 1.264(13) . ?
O13 C22 1.239(11) . ?
O14 C34 1.266(12) . ?
O15 C34 1.263(11) . ?
O16 C18 1.296(14) . ?
N1 C11 1.326(16) . ?
N1 C19 1.346(14) . ?
N2 C9 1.326(16) . ?
N2 C32 1.345(14) . ?
N3 C33 1.346(12) . ?
N3 C36 1.357(13) . ?
N4 C13 1.333(14) . ?
N4 C35 1.339(12) . ?
N5 C6 1.327(19) . ?
N5 C15 1.363(15) . ?
N6 C2 1.31(2) . ?
N6 C21 1.342(15) . ?
C1 H1A 0.9500 . ?
C1 C2 1.38(3) . ?
C1 C4 1.37(2) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C10 1.385(17) . ?
C3 C11 1.363(18) . ?
C4 H4A 0.9500 . ?
C4 C16 1.401(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.41(2) . ?
C5 C8 1.383(18) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C9 1.375(17) . ?
C7 C14 1.391(17) . ?
C8 H8 0.9500 . ?
C8 C20 1.382(18) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C31 1.381(16) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.412(17) . ?
C12 C30 1.388(16) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C23 1.374(16) . ?
C15 H15 0.9500 . ?
C15 C20 1.393(16) . ?
C16 C18 1.475(16) . ?
C16 C21 1.380(16) . ?
C17 C20 1.504(15) . ?
C19 H19 0.9500 . ?
C19 C31 1.374(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.519(14) . ?
C23 C32 1.381(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(15) . ?
C24 C36 1.375(15) . ?
C25 H25 0.9500 . ?
C25 C27 1.373(14) . ?
C26 C27 1.508(13) . ?
C27 C33 1.362(14) . ?
C28 C29 1.515(13) . ?
C28 C30 1.393(15) . ?
C28 C35 1.379(14) . ?
C30 H30 0.9500 . ?
C31 C34 1.497(14) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

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
Gd3 Gd1 Gd2 59.751(13) . . ?
Gd4 Gd1 Gd2 60.410(13) . . ?
Gd4 Gd1 Gd3 60.265(13) . . ?
O1 Gd1 Gd2 36.39(16) . . ?
O1 Gd1 Gd3 37.01(16) . . ?
O1 Gd1 Gd4 77.59(16) . . ?
O1 Gd1 O4W 147.8(2) . . ?
O1 Gd1 O5W 76.0(2) . . ?
O1 Gd1 O2 70.6(2) . . ?
O1 Gd1 O3 72.2(2) . . ?
O1 Gd1 O6 99.7(3) . . ?
O4W Gd1 Gd2 151.56(19) . . ?
O4W Gd1 Gd3 145.85(18) . . ?
O4W Gd1 Gd4 134.46(19) . . ?
O5W Gd1 Gd2 99.83(17) . . ?
O5W Gd1 Gd3 94.43(17) . . ?
O5W Gd1 Gd4 152.93(17) . . ?
O5W Gd1 O4W 71.8(2) . . ?
O2 Gd1 Gd2 37.31(15) . . ?
O2 Gd1 Gd3 76.72(15) . . ?
O2 Gd1 Gd4 36.24(15) . . ?
O2 Gd1 O4W 135.1(2) . . ?
O2 Gd1 O5W 134.6(2) . . ?
O3 Gd1 Gd2 77.79(15) . . ?
O3 Gd1 Gd3 38.25(15) . . ?
O3 Gd1 Gd4 36.24(16) . . ?
O3 Gd1 O4W 129.3(2) . . ?
O3 Gd1 O5W 126.9(2) . . ?
O3 Gd1 O2 69.8(2) . . ?
O3 Gd1 O6 70.5(2) . . ?
O6 Gd1 Gd2 133.1(2) . . ?
O6 Gd1 Gd3 74.1(2) . . ?
O6 Gd1 Gd4 104.61(18) . . ?
O6 Gd1 O4W 72.1(3) . . ?
O6 Gd1 O5W 74.5(3) . . ?
O6 Gd1 O2 140.2(2) . . ?
O7 Gd1 Gd2 71.15(17) . . ?
O7 Gd1 Gd3 128.11(17) . . ?
O7 Gd1 Gd4 109.40(17) . . ?
O7 Gd1 O1 92.4(2) . . ?
O7 Gd1 O4W 80.5(3) . . ?
O7 Gd1 O5W 77.6(2) . . ?
O7 Gd1 O2 74.2(2) . . ?
O7 Gd1 O3 143.7(2) . . ?
O7 Gd1 O6 145.6(2) . . ?
O14 Gd1 Gd2 114.29(17) . . ?
O14 Gd1 Gd3 124.00(17) . . ?
O14 Gd1 Gd4 69.53(16) . . ?
O14 Gd1 O1 145.8(2) . . ?
O14 Gd1 O4W 66.1(2) . . ?
O14 Gd1 O5W 137.5(2) . . ?
O14 Gd1 O2 77.3(2) . . ?
O14 Gd1 O3 86.2(2) . . ?
O14 Gd1 O6 97.4(3) . . ?
O14 Gd1 O7 89.8(3) . . ?
Gd1 Gd2 Gd4 59.429(12) . . ?
Gd3 Gd2 Gd1 59.816(13) . . ?
Gd3 Gd2 Gd4 59.955(13) . . ?
O1 Gd2 Gd1 36.56(15) . . ?
O1 Gd2 Gd3 37.00(15) . . ?
O1 Gd2 Gd4 76.87(16) . . ?
O1 Gd2 O6W 142.6(2) . . ?
O1 Gd2 O8W 74.0(2) . . ?
O1 Gd2 O2 71.3(2) . . ?
O1 Gd2 O4 71.1(2) . . ?
O1 Gd2 O8 145.3(2) . 3_658 ?
O1 Gd2 O10 91.8(2) . . ?
O6W Gd2 Gd1 148.7(2) . . ?
O6W Gd2 Gd3 145.1(2) . . ?
O6W Gd2 Gd4 140.43(19) . . ?
O6W Gd2 O8W 68.7(2) . . ?
O8W Gd2 Gd1 95.34(15) . . ?
O8W Gd2 Gd3 95.87(17) . . ?
O8W Gd2 Gd4 150.85(16) . . ?
O2 Gd2 Gd1 37.85(14) . . ?
O2 Gd2 Gd3 77.07(15) . . ?
O2 Gd2 Gd4 35.28(14) . . ?
O2 Gd2 O6W 137.1(3) . . ?
O2 Gd2 O8W 129.6(2) . . ?
O2 Gd2 O4 68.2(2) . . ?
O2 Gd2 O10 141.4(2) . . ?
O4 Gd2 Gd1 76.21(14) . . ?
O4 Gd2 Gd3 37.68(15) . . ?
O4 Gd2 Gd4 35.39(16) . . ?
O4 Gd2 O6W 134.8(2) . . ?
O4 Gd2 O8W 130.6(2) . . ?
O8 Gd2 Gd1 118.49(16) 3_658 . ?
O8 Gd2 Gd3 117.55(17) 3_658 . ?
O8 Gd2 Gd4 68.44(16) 3_658 . ?
O8 Gd2 O6W 72.0(2) 3_658 . ?
O8 Gd2 O8W 140.7(2) 3_658 . ?
O8 Gd2 O2 80.7(2) 3_658 . ?
O8 Gd2 O4 79.9(2) 3_658 . ?
O8 Gd2 O10 97.9(2) 3_658 . ?
O10 Gd2 Gd1 126.73(17) . . ?
O10 Gd2 Gd3 69.45(17) . . ?
O10 Gd2 Gd4 108.16(17) . . ?
O10 Gd2 O6W 76.1(3) . . ?
O10 Gd2 O8W 73.9(2) . . ?
O10 Gd2 O4 73.5(2) . . ?
O13 Gd2 Gd1 69.48(18) . . ?
O13 Gd2 Gd3 126.29(19) . . ?
O13 Gd2 Gd4 108.32(18) . . ?
O13 Gd2 O1 90.6(2) . . ?
O13 Gd2 O6W 79.7(3) . . ?
O13 Gd2 O8W 71.4(3) . . ?
O13 Gd2 O2 73.6(2) . . ?
O13 Gd2 O4 141.2(2) . . ?
O13 Gd2 O8 100.8(3) . 3_658 ?
O13 Gd2 O10 143.0(2) . . ?
Gd1 Gd3 Gd4 59.805(13) . . ?
Gd2 Gd3 Gd1 60.432(13) . . ?
Gd2 Gd3 Gd4 60.485(13) . . ?
O1 Gd3 Gd1 37.07(15) . . ?
O1 Gd3 Gd2 36.89(15) . . ?
O1 Gd3 Gd4 77.24(16) . . ?
O1 Gd3 O3W 144.1(3) . . ?
O1 Gd3 O7W 73.1(2) . . ?
O1 Gd3 O3 71.8(2) . . ?
O1 Gd3 O4 71.6(2) . . ?
O3W Gd3 Gd1 144.72(18) . . ?
O3W Gd3 Gd2 149.69(18) . . ?
O3W Gd3 Gd4 138.4(2) . . ?
O7W Gd3 Gd1 95.58(16) . . ?
O7W Gd3 Gd2 93.98(19) . . ?
O7W Gd3 Gd4 150.35(19) . . ?
O7W Gd3 O3W 71.2(3) . . ?
O3 Gd3 Gd1 37.78(16) . . ?
O3 Gd3 Gd2 78.08(16) . . ?
O3 Gd3 Gd4 36.07(15) . . ?
O3 Gd3 O3W 131.8(2) . . ?
O3 Gd3 O7W 130.1(2) . . ?
O4 Gd3 Gd1 77.04(15) . . ?
O4 Gd3 Gd2 38.33(16) . . ?
O4 Gd3 Gd4 35.53(15) . . ?
O4 Gd3 O3W 136.9(2) . . ?
O4 Gd3 O7W 129.0(2) . . ?
O4 Gd3 O3 69.3(2) . . ?
O9 Gd3 Gd1 130.85(18) . . ?
O9 Gd3 Gd2 72.41(17) . . ?
O9 Gd3 Gd4 108.68(17) . . ?
O9 Gd3 O1 95.5(2) . . ?
O9 Gd3 O3W 78.0(2) . . ?
O9 Gd3 O7W 73.7(2) . . ?
O9 Gd3 O3 143.6(2) . . ?
O9 Gd3 O4 74.3(2) . . ?
O9 Gd3 O12 92.7(2) . . ?
O12 Gd3 Gd1 120.31(17) . . ?
O12 Gd3 Gd2 117.99(18) . . ?
O12 Gd3 Gd4 69.54(18) . . ?
O12 Gd3 O1 146.7(2) . . ?
O12 Gd3 O3W 69.2(3) . . ?
O12 Gd3 O7W 140.0(3) . . ?
O12 Gd3 O3 82.6(2) . . ?
O12 Gd3 O4 79.7(2) . . ?
O16 Gd3 Gd1 65.1(2) . . ?
O16 Gd3 Gd2 121.1(3) . . ?
O16 Gd3 Gd4 108.5(2) . . ?
O16 Gd3 O1 85.1(3) . . ?
O16 Gd3 O3W 79.6(3) . . ?
O16 Gd3 O7W 70.2(3) . . ?
O16 Gd3 O3 72.5(3) . . ?
O16 Gd3 O4 139.8(3) . . ?
O16 Gd3 O9 142.0(3) . . ?
O16 Gd3 O12 107.4(3) . . ?
Gd1 Gd4 Gd2 60.162(13) . . ?
Gd1 Gd4 Gd3 59.930(13) . . ?
Gd3 Gd4 Gd2 59.560(13) . . ?
O2 Gd4 Gd1 37.98(15) . . ?
O2 Gd4 Gd2 36.43(15) . . ?
O2 Gd4 Gd3 77.39(16) . . ?
O2 Gd4 O3 72.5(2) . . ?
O2 Gd4 O11 84.8(2) . 3_658 ?
O2 Gd4 N3 140.1(3) . . ?
O3 Gd4 Gd1 37.32(16) . . ?
O3 Gd4 Gd2 78.20(16) . . ?
O3 Gd4 Gd3 37.60(15) . . ?
O3 Gd4 N3 132.4(2) . . ?
O4 Gd4 Gd1 77.80(15) . . ?
O4 Gd4 Gd2 37.16(16) . . ?
O4 Gd4 Gd3 36.69(15) . . ?
O4 Gd4 O2 71.0(2) . . ?
O4 Gd4 O3 71.9(2) . . ?
O4 Gd4 O5 83.5(2) . . ?
O4 Gd4 O11 82.5(2) . 3_658 ?
O4 Gd4 N3 139.4(2) . . ?
O5 Gd4 Gd1 119.78(18) . . ?
O5 Gd4 Gd2 120.60(17) . . ?
O5 Gd4 Gd3 71.15(17) . . ?
O5 Gd4 O2 148.5(2) . . ?
O5 Gd4 O3 82.5(2) . . ?
O5 Gd4 O11 110.4(2) . 3_658 ?
O5 Gd4 N3 71.3(3) . . ?
O11 Gd4 Gd1 122.80(17) 3_658 . ?
O11 Gd4 Gd2 71.95(17) 3_658 . ?
O11 Gd4 Gd3 119.23(17) 3_658 . ?
O11 Gd4 O3 150.0(2) 3_658 . ?
O11 Gd4 N3 77.4(2) 3_658 . ?
O15 Gd4 Gd1 71.47(17) . . ?
O15 Gd4 Gd2 119.09(17) . . ?
O15 Gd4 Gd3 122.69(18) . . ?
O15 Gd4 O2 82.7(2) . . ?
O15 Gd4 O3 85.2(2) . . ?
O15 Gd4 O4 149.1(2) . . ?
O15 Gd4 O5 114.4(2) . . ?
O15 Gd4 O11 111.6(3) . 3_658 ?
O15 Gd4 N3 71.5(2) . . ?
N3 Gd4 Gd1 142.38(17) . . ?
N3 Gd4 Gd2 149.37(18) . . ?
N3 Gd4 Gd3 142.3(2) . . ?
O17 Cl1 O18 112.7(10) . . ?
O17 Cl1 O19 107.6(7) . . ?
O18 Cl1 O19 109.3(6) . . ?
O20 Cl1 O17 107.8(7) . . ?
O20 Cl1 O18 109.6(7) . . ?
O20 Cl1 O19 109.8(6) . . ?
O21 Cl2 O22 105.0(9) . . ?
O21 Cl2 O24 109.4(9) . . ?
O23 Cl2 O21 109.8(8) . . ?
O23 Cl2 O22 112.5(7) . . ?
O23 Cl2 O24 109.6(6) . . ?
O24 Cl2 O22 110.4(7) . . ?
Gd1 O1 H1 112.4 . . ?
Gd2 O1 Gd1 107.1(3) . . ?
Gd2 O1 Gd3 106.1(2) . . ?
Gd2 O1 H1 112.4 . . ?
Gd3 O1 Gd1 105.9(3) . . ?
Gd3 O1 H1 112.4 . . ?
Gd1 O2 H2 112.5 . . ?
Gd2 O2 Gd1 104.8(2) . . ?
Gd2 O2 H2 112.5 . . ?
Gd4 O2 Gd1 105.8(2) . . ?
Gd4 O2 Gd2 108.3(2) . . ?
Gd4 O2 H2 112.5 . . ?
Gd1 O3 Gd3 104.0(2) . . ?
Gd1 O3 H3 113.1 . . ?
Gd3 O3 H3 113.1 . . ?
Gd4 O3 Gd1 106.4(3) . . ?
Gd4 O3 Gd3 106.3(2) . . ?
Gd4 O3 H3 113.1 . . ?
Gd2 O4 H4 112.4 . . ?
Gd3 O4 Gd2 104.0(2) . . ?
Gd3 O4 H4 112.4 . . ?
Gd4 O4 Gd2 107.4(2) . . ?
Gd4 O4 Gd3 107.8(2) . . ?
Gd4 O4 H4 112.4 . . ?
C17 O5 Gd4 135.2(7) . . ?
C18 O6 Gd1 126.5(7) . . ?
C22 O7 Gd1 134.8(6) . . ?
C26 O8 Gd2 138.8(6) . 3_658 ?
C29 O9 Gd3 134.1(7) . . ?
C29 O10 Gd2 136.3(6) . . ?
C26 O11 Gd4 134.7(6) . 3_658 ?
C17 O12 Gd3 136.9(7) . . ?
C22 O13 Gd2 137.8(7) . . ?
C34 O14 Gd1 136.9(6) . . ?
C34 O15 Gd4 135.0(7) . . ?
C18 O16 Gd3 137.5(7) . . ?
C11 N1 C19 117.7(10) . . ?
C9 N2 C32 115.6(9) . . ?
C33 N3 Gd4 126.1(7) . . ?
C33 N3 C36 115.8(9) . . ?
C36 N3 Gd4 117.5(6) . . ?
C13 N4 C35 115.7(9) . . ?
C6 N5 C15 119.6(11) . . ?
C2 N6 C21 117.8(12) . . ?
C2 C1 H1A 121.5 . . ?
C4 C1 H1A 121.5 . . ?
C4 C1 C2 117.0(16) . . ?
N6 C2 C1 124.7(14) . . ?
N6 C2 H2A 117.6 . . ?
C1 C2 H2A 117.6 . . ?
C10 C3 H3A 120.0 . . ?
C11 C3 H3A 120.0 . . ?
C11 C3 C10 120.0(13) . . ?
C1 C4 H4A 119.9 . . ?
C1 C4 C16 120.2(14) . . ?
C16 C4 H4A 119.9 . . ?
C6 C5 H5 121.8 . . ?
C8 C5 H5 121.8 . . ?
C8 C5 C6 116.5(14) . . ?
N5 C6 C5 122.9(13) . . ?
N5 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C9 C7 H7 120.8 . . ?
C9 C7 C14 118.3(12) . . ?
C14 C7 H7 120.8 . . ?
C5 C8 H8 119.3 . . ?
C20 C8 C5 121.4(13) . . ?
C20 C8 H8 119.3 . . ?
N2 C9 C7 124.9(12) . . ?
N2 C9 H9 117.6 . . ?
C7 C9 H9 117.6 . . ?
C3 C10 H10 121.2 . . ?
C31 C10 C3 117.5(11) . . ?
C31 C10 H10 121.2 . . ?
N1 C11 C3 122.8(11) . . ?
N1 C11 H11 118.6 . . ?
C3 C11 H11 118.6 . . ?
C13 C12 H12 121.0 . . ?
C30 C12 H12 121.0 . . ?
C30 C12 C13 117.9(10) . . ?
N4 C13 C12 123.8(10) . . ?
N4 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?
C7 C14 H14 120.9 . . ?
C23 C14 C7 118.3(11) . . ?
C23 C14 H14 120.9 . . ?
N5 C15 H15 119.5 . . ?
N5 C15 C20 121.0(12) . . ?
C20 C15 H15 119.5 . . ?
C4 C16 C18 120.8(11) . . ?
C21 C16 C4 117.4(11) . . ?
C21 C16 C18 121.7(11) . . ?
O5 C17 O12 125.8(10) . . ?
O5 C17 C20 117.4(10) . . ?
O12 C17 C20 116.8(10) . . ?
O6 C18 O16 124.9(11) . . ?
O6 C18 C16 119.3(10) . . ?
O16 C18 C16 115.6(11) . . ?
N1 C19 H19 118.6 . . ?
N1 C19 C31 122.8(11) . . ?
C31 C19 H19 118.6 . . ?
C8 C20 C15 118.5(11) . . ?
C8 C20 C17 122.3(11) . . ?
C15 C20 C17 119.2(11) . . ?
N6 C21 C16 122.5(13) . . ?
N6 C21 H21 118.7 . . ?
C16 C21 H21 118.7 . . ?
O7 C22 C23 116.7(8) . . ?
O13 C22 O7 125.9(10) . . ?
O13 C22 C23 117.4(9) . . ?
C14 C23 C22 121.1(9) . . ?
C14 C23 C32 118.7(10) . . ?
C32 C23 C22 120.2(9) . . ?
C25 C24 H24 120.3 . . ?
C36 C24 H24 120.3 . . ?
C36 C24 C25 119.4(10) . . ?
C24 C25 H25 120.6 . . ?
C27 C25 C24 118.7(10) . . ?
C27 C25 H25 120.6 . . ?
O8 C26 O11 125.9(9) . . ?
O8 C26 C27 117.3(9) . . ?
O11 C26 C27 116.8(9) . . ?
C25 C27 C26 121.7(9) . . ?
C33 C27 C25 118.2(9) . . ?
C33 C27 C26 120.1(9) . . ?
C30 C28 C29 122.6(10) . . ?
C35 C28 C29 120.1(9) . . ?
C35 C28 C30 117.2(9) . . ?
O9 C29 C28 115.9(9) . . ?
O10 C29 O9 126.1(9) . . ?
O10 C29 C28 117.9(9) . . ?
C12 C30 C28 119.3(11) . . ?
C12 C30 H30 120.4 . . ?
C28 C30 H30 120.4 . . ?
C10 C31 C34 121.2(9) . . ?
C19 C31 C10 119.1(10) . . ?
C19 C31 C34 119.7(10) . . ?
N2 C32 C23 124.2(10) . . ?
N2 C32 H32 117.9 . . ?
C23 C32 H32 117.9 . . ?
N3 C33 C27 125.2(10) . . ?
N3 C33 H33 117.4 . . ?
C27 C33 H33 117.4 . . ?
O14 C34 C31 117.6(8) . . ?
O15 C34 O14 125.5(9) . . ?
O15 C34 C31 116.9(9) . . ?
N4 C35 C28 126.0(9) . . ?
N4 C35 H35 117.0 . . ?
C28 C35 H35 117.0 . . ?
N3 C36 C24 122.6(9) . . ?
N3 C36 H36 118.7 . . ?
C24 C36 H36 118.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
