# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1426478'
_audit_update_record             
;
2016-05-03 deposited with the CCDC.
2016-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H8 Cl Gd3 O8'
_chemical_formula_weight         643.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   34.635(3)
_cell_length_b                   7.3106(7)
_cell_length_c                   6.5139(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.186(2)
_cell_angle_gamma                90.00
_cell_volume                     1649.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7031
_cell_measurement_theta_min      1.18
_cell_measurement_theta_max      27.56

_exptl_crystal_description       Rod-like
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248
_exptl_absorpt_coefficient_mu    24.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1452
_exptl_absorpt_correction_T_max  0.2824
_exptl_absorpt_process_details   Process-auto

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12272
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         27.65
_reflns_number_total             2057
_reflns_number_gt                1630
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0760P)²+81.7682P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   NONE
_refine_ls_hydrogen_treatment    NONE
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00154(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2057
_refine_ls_number_parameters     107
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1531
_refine_ls_wR_factor_gt          0.1411
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      4.599
_refine_ls_shift/su_max          0.003
_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 0.24925(3) 0.5000 0.56014(16) 0.0054(2) Uani 1 2 d SD . .
Gd2 Gd 0.39945(3) 0.5000 0.00362(16) 0.0090(2) Uani 1 2 d SD . .
Gd3 Gd 0.35085(2) 0.25063(9) 0.49670(12) 0.00907(18) Uani 1 1 d D . .
Gd4 Gd 0.39892(3) 0.0000 0.00122(16) 0.0091(2) Uani 1 2 d SD . .
Gd5 Gd 0.49914(5) 0.75021(16) 0.0621(2) 0.0110(3) Uani 0.50 1 d PD . .
O1 O 0.2799(3) 0.2764(13) 0.3580(16) 0.0054(2) Uani 1 1 d DU . .
O2 O 0.3136(4) 0.5000 0.650(2) 0.0054(2) Uani 1 2 d SU . .
O4 O 0.3439(4) 0.0000 0.243(2) 0.00907(18) Uani 1 2 d S . .
O3 O 0.3093(4) 0.0000 0.622(2) 0.0054(2) Uani 1 2 d SD . .
O11 O 0.4696(5) 0.5000 0.139(3) 0.026(5) Uani 1 2 d S . .
O9 O 0.4713(5) 0.0000 0.134(3) 0.029(5) Uani 1 2 d SD . .
O5 O 0.3916(4) 0.0000 0.612(2) 0.00907(18) Uani 1 2 d SDU . .
O10 O 0.3578(3) 0.2494(13) -0.117(2) 0.012(3) Uani 1 1 d U . .
O6 O 0.3928(4) 0.5000 0.616(2) 0.00907(18) Uani 1 2 d S . .
O12 O 0.4389(4) 0.7513(13) -0.141(2) 0.018(3) Uani 1 1 d . . .
O7 O 0.4052(3) 0.2478(13) 0.2533(18) 0.012(3) Uani 1 1 d D . .
O8 O 0.3461(4) 0.5000 0.247(2) 0.012(4) Uani 1 2 d SD . .
Cl2 Cl 0.24508(18) 0.5000 0.9836(9) 0.0213(14) Uani 1 2 d S . .
Cl1 Cl 0.5000 0.7490(9) 0.5000 0.040(2) Uani 1 2 d S . .


_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 O2 2.304(13) . ?
Gd1 O1 2.322(9) 7_556 ?
Gd1 O1 2.322(9) 4_556 ?
Gd1 O3 2.346(13) 7_556 ?
Gd1 O1 2.354(10) 6_565 ?
Gd1 O1 2.354(10) . ?
Gd1 Cl2 2.762(6) . ?
Gd1 Gd1 3.7387(6) 7_556 ?
Gd1 Gd1 3.7387(5) 7_566 ?
Gd1 Gd3 3.9375(11) 7_556 ?
Gd1 Gd3 3.9375(11) 4_556 ?
Gd1 Gd3 3.9858(11) 6_565 ?
Gd2 O8 2.437(15) . ?
Gd2 O10 2.461(10) . ?
Gd2 O10 2.461(10) 6_565 ?
Gd2 O7 2.466(10) 6_565 ?
Gd2 O7 2.466(10) . ?
Gd2 O12 2.478(11) . ?
Gd2 O12 2.478(11) 6_565 ?
Gd2 O6 2.534(16) 1_554 ?
Gd2 O11 2.581(17) . ?
Gd2 Gd4 3.6554(4) . ?
Gd2 Gd4 3.6554(4) 1_565 ?
Gd2 Gd5 3.9249(18) 6_565 ?
Gd3 O5 2.430(9) . ?
Gd3 O2 2.448(9) . ?
Gd3 O8 2.449(10) . ?
Gd3 O6 2.456(10) . ?
Gd3 O7 2.464(11) . ?
Gd3 O3 2.472(9) . ?
Gd3 O4 2.476(10) . ?
Gd3 O10 2.525(13) 1_556 ?
Gd3 O1 2.623(9) . ?
Gd3 Gd3 3.6460(13) 6_565 ?
Gd3 Gd3 3.6646(13) 6 ?
Gd3 Gd1 3.9375(11) 7_556 ?
Gd4 O10 2.439(10) 6 ?
Gd4 O10 2.439(10) . ?
Gd4 O7 2.454(10) . ?
Gd4 O7 2.454(10) 6 ?
Gd4 O12 2.468(11) 6_565 ?
Gd4 O12 2.468(11) 1_545 ?
Gd4 O4 2.478(15) . ?
Gd4 O5 2.547(15) 1_554 ?
Gd4 O9 2.650(18) . ?
Gd4 Gd2 3.6554(4) 1_545 ?
Gd4 Gd5 3.9411(18) 6_565 ?
Gd5 Gd5 0.812(3) 2_655 ?
Gd5 O9 2.118(9) 1_565 ?
Gd5 O11 2.156(9) . ?
Gd5 O12 2.204(13) 2_655 ?
Gd5 O9 2.454(13) 5_665 ?
Gd5 O12 2.466(13) . ?
Gd5 O11 2.498(13) 5_665 ?
Gd5 Cl1 2.8523(16) . ?
Gd5 Gd5 3.652(2) 6_575 ?
Gd5 Gd5 3.658(2) 6_565 ?
Gd5 Gd5 3.741(2) 5_675 ?
Gd5 Gd5 3.747(2) 5_665 ?
O1 Gd1 2.322(9) 7_556 ?
O2 Gd3 2.448(9) 6_565 ?
O4 Gd3 2.476(10) 6 ?
O3 Gd1 2.346(13) 7_556 ?
O3 Gd3 2.472(9) 6 ?
O11 Gd5 2.156(9) 6_565 ?
O11 Gd5 2.498(12) 5_665 ?
O11 Gd5 2.498(12) 2_655 ?
O9 Gd5 2.118(9) 6_565 ?
O9 Gd5 2.118(9) 1_545 ?
O9 Gd5 2.454(13) 2_645 ?
O9 Gd5 2.454(13) 5_665 ?
O5 Gd3 2.430(9) 6 ?
O5 Gd4 2.547(15) 1_556 ?
O10 Gd3 2.525(13) 1_554 ?
O6 Gd3 2.456(10) 6_565 ?
O6 Gd2 2.534(16) 1_556 ?
O12 Gd5 2.204(13) 2_655 ?
O12 Gd4 2.468(11) 1_565 ?
O8 Gd3 2.449(10) 6_565 ?
Cl1 Gd5 2.8523(16) 2_656 ?

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
O2 Gd1 O1 111.2(3) . 7_556 ?
O2 Gd1 O1 111.2(3) . 4_556 ?
O1 Gd1 O1 121.0(5) 7_556 4_556 ?
O2 Gd1 O3 164.3(5) . 7_556 ?
O1 Gd1 O3 75.0(3) 7_556 7_556 ?
O1 Gd1 O3 75.0(3) 4_556 7_556 ?
O2 Gd1 O1 72.8(3) . 6_565 ?
O1 Gd1 O1 158.4(2) 7_556 6_565 ?
O1 Gd1 O1 73.8(4) 4_556 6_565 ?
O3 Gd1 O1 96.1(3) 7_556 6_565 ?
O2 Gd1 O1 72.8(3) . . ?
O1 Gd1 O1 73.8(4) 7_556 . ?
O1 Gd1 O1 158.4(2) 4_556 . ?
O3 Gd1 O1 96.1(3) 7_556 . ?
O1 Gd1 O1 88.0(5) 6_565 . ?
O2 Gd1 Cl2 78.4(4) . . ?
O1 Gd1 Cl2 75.3(3) 7_556 . ?
O1 Gd1 Cl2 75.3(3) 4_556 . ?
O3 Gd1 Cl2 117.3(4) 7_556 . ?
O1 Gd1 Cl2 125.7(3) 6_565 . ?
O1 Gd1 Cl2 125.7(3) . . ?
O2 Gd1 Gd1 92.24(8) . 7_556 ?
O1 Gd1 Gd1 37.2(2) 7_556 7_556 ?
O1 Gd1 Gd1 154.9(2) 4_556 7_556 ?
O3 Gd1 Gd1 84.63(7) 7_556 7_556 ?
O1 Gd1 Gd1 123.7(2) 6_565 7_556 ?
O1 Gd1 Gd1 36.6(2) . 7_556 ?
Cl2 Gd1 Gd1 102.13(3) . 7_556 ?
O2 Gd1 Gd1 92.24(8) . 7_566 ?
O1 Gd1 Gd1 154.9(2) 7_556 7_566 ?
O1 Gd1 Gd1 37.2(2) 4_556 7_566 ?
O3 Gd1 Gd1 84.63(7) 7_556 7_566 ?
O1 Gd1 Gd1 36.6(2) 6_565 7_566 ?
O1 Gd1 Gd1 123.7(2) . 7_566 ?
Cl2 Gd1 Gd1 102.13(3) . 7_566 ?
Gd1 Gd1 Gd1 155.75(6) 7_556 7_566 ?
O2 Gd1 Gd3 151.05(10) . 7_556 ?
O1 Gd1 Gd3 40.0(2) 7_556 7_556 ?
O1 Gd1 Gd3 92.5(2) 4_556 7_556 ?
O3 Gd1 Gd3 36.2(2) 7_556 7_556 ?
O1 Gd1 Gd3 132.0(2) 6_565 7_556 ?
O1 Gd1 Gd3 91.3(2) . 7_556 ?
Cl2 Gd1 Gd3 92.58(12) . 7_556 ?
Gd1 Gd1 Gd3 62.50(2) 7_556 7_556 ?
Gd1 Gd1 Gd3 116.63(3) 7_566 7_556 ?
O2 Gd1 Gd3 151.05(10) . 4_556 ?
O1 Gd1 Gd3 92.5(2) 7_556 4_556 ?
O1 Gd1 Gd3 40.0(2) 4_556 4_556 ?
O3 Gd1 Gd3 36.2(2) 7_556 4_556 ?
O1 Gd1 Gd3 91.3(2) 6_565 4_556 ?
O1 Gd1 Gd3 132.0(2) . 4_556 ?
Cl2 Gd1 Gd3 92.58(12) . 4_556 ?
Gd1 Gd1 Gd3 116.63(3) 7_556 4_556 ?
Gd1 Gd1 Gd3 62.50(2) 7_566 4_556 ?
Gd3 Gd1 Gd3 55.46(2) 7_556 4_556 ?
O2 Gd1 Gd3 34.1(2) . 6_565 ?
O1 Gd1 Gd3 143.7(2) 7_556 6_565 ?
O1 Gd1 Gd3 90.6(2) 4_556 6_565 ?
O3 Gd1 Gd3 135.2(3) 7_556 6_565 ?
O1 Gd1 Gd3 39.2(2) 6_565 6_565 ?
O1 Gd1 Gd3 81.9(2) . 6_565 ?
Cl2 Gd1 Gd3 98.77(12) . 6_565 ?
Gd1 Gd1 Gd3 114.36(3) 7_556 6_565 ?
Gd1 Gd1 Gd3 61.19(2) 7_566 6_565 ?
Gd3 Gd1 Gd3 168.64(3) 7_556 6_565 ?
Gd3 Gd1 Gd3 123.694(13) 4_556 6_565 ?
O8 Gd2 O10 76.3(4) . . ?
O8 Gd2 O10 76.3(4) . 6_565 ?
O10 Gd2 O10 96.2(5) . 6_565 ?
O8 Gd2 O7 68.3(3) . 6_565 ?
O10 Gd2 O7 144.4(4) . 6_565 ?
O10 Gd2 O7 72.6(4) 6_565 6_565 ?
O8 Gd2 O7 68.3(3) . . ?
O10 Gd2 O7 72.6(4) . . ?
O10 Gd2 O7 144.4(4) 6_565 . ?
O7 Gd2 O7 96.8(5) 6_565 . ?
O8 Gd2 O12 131.9(3) . . ?
O10 Gd2 O12 139.0(4) . . ?
O10 Gd2 O12 69.5(4) 6_565 . ?
O7 Gd2 O12 69.7(4) 6_565 . ?
O7 Gd2 O12 139.6(4) . . ?
O8 Gd2 O12 131.9(3) . 6_565 ?
O10 Gd2 O12 69.5(4) . 6_565 ?
O10 Gd2 O12 139.0(4) 6_565 6_565 ?
O7 Gd2 O12 139.6(4) 6_565 6_565 ?
O7 Gd2 O12 69.7(4) . 6_565 ?
O12 Gd2 O12 95.7(5) . 6_565 ?
O8 Gd2 O6 125.5(5) . 1_554 ?
O10 Gd2 O6 68.3(4) . 1_554 ?
O10 Gd2 O6 68.3(4) 6_565 1_554 ?
O7 Gd2 O6 131.6(2) 6_565 1_554 ?
O7 Gd2 O6 131.6(3) . 1_554 ?
O12 Gd2 O6 70.7(4) . 1_554 ?
O12 Gd2 O6 70.7(4) 6_565 1_554 ?
O8 Gd2 O11 119.5(6) . . ?
O10 Gd2 O11 131.3(2) . . ?
O10 Gd2 O11 131.3(2) 6_565 . ?
O7 Gd2 O11 72.6(4) 6_565 . ?
O7 Gd2 O11 72.6(4) . . ?
O12 Gd2 O11 67.0(4) . . ?
O12 Gd2 O11 67.0(4) 6_565 . ?
O6 Gd2 O11 115.0(5) 1_554 . ?
O8 Gd2 Gd4 89.94(2) . . ?
O10 Gd2 Gd4 41.5(2) . . ?
O10 Gd2 Gd4 137.7(2) 6_565 . ?
O7 Gd2 Gd4 138.7(3) 6_565 . ?
O7 Gd2 Gd4 41.9(2) . . ?
O12 Gd2 Gd4 137.9(3) . . ?
O12 Gd2 Gd4 42.2(3) 6_565 . ?
O6 Gd2 Gd4 89.73(2) 1_554 . ?
O11 Gd2 Gd4 90.35(2) . . ?
O8 Gd2 Gd4 89.94(2) . 1_565 ?
O10 Gd2 Gd4 137.7(2) . 1_565 ?
O10 Gd2 Gd4 41.5(2) 6_565 1_565 ?
O7 Gd2 Gd4 41.9(2) 6_565 1_565 ?
O7 Gd2 Gd4 138.7(3) . 1_565 ?
O12 Gd2 Gd4 42.2(3) . 1_565 ?
O12 Gd2 Gd4 137.9(3) 6_565 1_565 ?
O6 Gd2 Gd4 89.73(2) 1_554 1_565 ?
O11 Gd2 Gd4 90.35(2) . 1_565 ?
Gd4 Gd2 Gd4 179.25(5) . 1_565 ?
O8 Gd2 Gd5 127.2(3) . 6_565 ?
O10 Gd2 Gd5 101.5(2) . 6_565 ?
O10 Gd2 Gd5 153.3(3) 6_565 6_565 ?
O7 Gd2 Gd5 102.4(3) 6_565 6_565 ?
O7 Gd2 Gd5 61.2(3) . 6_565 ?
O12 Gd2 Gd5 84.0(3) . 6_565 ?
O12 Gd2 Gd5 37.4(3) 6_565 6_565 ?
O6 Gd2 Gd5 100.0(3) 1_554 6_565 ?
O11 Gd2 Gd5 30.70(17) . 6_565 ?
Gd4 Gd2 Gd5 62.53(3) . 6_565 ?
Gd4 Gd2 Gd5 118.09(3) 1_565 6_565 ?
O5 Gd3 O2 137.8(5) . . ?
O5 Gd3 O8 143.5(5) . . ?
O2 Gd3 O8 71.5(4) . . ?
O5 Gd3 O6 96.9(4) . . ?
O2 Gd3 O6 68.3(4) . . ?
O8 Gd3 O6 72.3(4) . . ?
O5 Gd3 O7 75.5(4) . . ?
O2 Gd3 O7 132.3(3) . . ?
O8 Gd3 O7 68.2(4) . . ?
O6 Gd3 O7 76.0(4) . . ?
O5 Gd3 O3 71.2(4) . . ?
O2 Gd3 O3 96.2(3) . . ?
O8 Gd3 O3 137.2(4) . . ?
O6 Gd3 O3 142.2(5) . . ?
O7 Gd3 O3 130.8(3) . . ?
O5 Gd3 O4 72.7(4) . . ?
O2 Gd3 O4 140.6(4) . . ?
O8 Gd3 O4 95.8(4) . . ?
O6 Gd3 O4 144.7(5) . . ?
O7 Gd3 O4 68.8(4) . . ?
O3 Gd3 O4 67.4(4) . . ?
O5 Gd3 O10 68.7(4) . 1_556 ?
O2 Gd3 O10 69.2(4) . 1_556 ?
O8 Gd3 O10 132.1(3) . 1_556 ?
O6 Gd3 O10 68.5(4) . 1_556 ?
O7 Gd3 O10 124.8(4) . 1_556 ?
O3 Gd3 O10 73.8(4) . 1_556 ?
O4 Gd3 O10 132.0(3) . 1_556 ?
O5 Gd3 O1 134.7(3) . . ?
O2 Gd3 O1 66.0(4) . . ?
O8 Gd3 O1 69.9(4) . . ?
O6 Gd3 O1 127.5(3) . . ?
O7 Gd3 O1 119.7(3) . . ?
O3 Gd3 O1 67.7(4) . . ?
O4 Gd3 O1 74.6(4) . . ?
O10 Gd3 O1 115.4(3) 1_556 . ?
O5 Gd3 Gd3 138.9(2) . 6_565 ?
O2 Gd3 Gd3 41.9(2) . 6_565 ?
O8 Gd3 Gd3 41.9(3) . 6_565 ?
O6 Gd3 Gd3 42.1(2) . 6_565 ?
O7 Gd3 Gd3 90.5(2) . 6_565 ?
O3 Gd3 Gd3 137.8(2) . 6_565 ?
O4 Gd3 Gd3 137.7(3) . 6_565 ?
O10 Gd3 Gd3 90.2(2) 1_556 6_565 ?
O1 Gd3 Gd3 85.9(2) . 6_565 ?
O5 Gd3 Gd3 41.1(2) . 6 ?
O2 Gd3 Gd3 138.1(2) . 6 ?
O8 Gd3 Gd3 138.1(3) . 6 ?
O6 Gd3 Gd3 137.9(2) . 6 ?
O7 Gd3 Gd3 89.5(2) . 6 ?
O3 Gd3 Gd3 42.2(2) . 6 ?
O4 Gd3 Gd3 42.3(3) . 6 ?
O10 Gd3 Gd3 89.8(2) 1_556 6 ?
O1 Gd3 Gd3 94.1(2) . 6 ?
Gd3 Gd3 Gd3 180.00(5) 6_565 6 ?
O5 Gd3 Gd1 100.9(3) . 7_556 ?
O2 Gd3 Gd1 85.4(3) . 7_556 ?
O8 Gd3 Gd1 103.1(3) . 7_556 ?
O6 Gd3 Gd1 153.5(3) . 7_556 ?
O7 Gd3 Gd1 127.5(3) . 7_556 ?
O3 Gd3 Gd1 34.1(3) . 7_556 ?
O4 Gd3 Gd1 60.6(3) . 7_556 ?
O10 Gd3 Gd1 99.9(2) 1_556 7_556 ?
O1 Gd3 Gd1 34.6(2) . 7_556 ?
Gd3 Gd3 Gd1 117.732(12) 6_565 7_556 ?
Gd3 Gd3 Gd1 62.268(12) 6 7_556 ?
O10 Gd4 O10 96.8(5) 6 . ?
O10 Gd4 O7 144.5(4) 6 . ?
O10 Gd4 O7 73.1(4) . . ?
O10 Gd4 O7 73.1(4) 6 6 ?
O10 Gd4 O7 144.5(4) . 6 ?
O7 Gd4 O7 95.2(5) . 6 ?
O10 Gd4 O12 139.5(4) 6 6_565 ?
O10 Gd4 O12 70.0(4) . 6_565 ?
O7 Gd4 O12 70.1(4) . 6_565 ?
O7 Gd4 O12 138.3(4) 6 6_565 ?
O10 Gd4 O12 70.0(4) 6 1_545 ?
O10 Gd4 O12 139.5(4) . 1_545 ?
O7 Gd4 O12 138.3(4) . 1_545 ?
O7 Gd4 O12 70.1(4) 6 1_545 ?
O12 Gd4 O12 94.9(5) 6_565 1_545 ?
O10 Gd4 O4 75.6(4) 6 . ?
O10 Gd4 O4 75.6(4) . . ?
O7 Gd4 O4 68.9(3) . . ?
O7 Gd4 O4 68.9(3) 6 . ?
O12 Gd4 O4 132.3(3) 6_565 . ?
O12 Gd4 O4 132.3(3) 1_545 . ?
O10 Gd4 O5 68.2(4) 6 1_554 ?
O10 Gd4 O5 68.2(4) . 1_554 ?
O7 Gd4 O5 132.4(3) . 1_554 ?
O7 Gd4 O5 132.4(3) 6 1_554 ?
O12 Gd4 O5 71.4(4) 6_565 1_554 ?
O12 Gd4 O5 71.4(4) 1_545 1_554 ?
O4 Gd4 O5 124.0(5) . 1_554 ?
O10 Gd4 O9 130.9(3) 6 . ?
O10 Gd4 O9 130.9(3) . . ?
O7 Gd4 O9 72.6(4) . . ?
O7 Gd4 O9 72.6(4) 6 . ?
O12 Gd4 O9 65.8(4) 6_565 . ?
O12 Gd4 O9 65.8(4) 1_545 . ?
O4 Gd4 O9 121.4(6) . . ?
O5 Gd4 O9 114.6(5) 1_554 . ?
O10 Gd4 Gd2 42.0(2) 6 1_545 ?
O10 Gd4 Gd2 138.8(2) . 1_545 ?
O7 Gd4 Gd2 137.3(3) . 1_545 ?
O7 Gd4 Gd2 42.1(2) 6 1_545 ?
O12 Gd4 Gd2 137.3(3) 6_565 1_545 ?
O12 Gd4 Gd2 42.5(3) 1_545 1_545 ?
O4 Gd4 Gd2 90.06(2) . 1_545 ?
O5 Gd4 Gd2 90.27(2) 1_554 1_545 ?
O9 Gd4 Gd2 89.65(2) . 1_545 ?
O10 Gd4 Gd2 138.8(2) 6 . ?
O10 Gd4 Gd2 42.0(2) . . ?
O7 Gd4 Gd2 42.1(2) . . ?
O7 Gd4 Gd2 137.3(3) 6 . ?
O12 Gd4 Gd2 42.5(3) 6_565 . ?
O12 Gd4 Gd2 137.3(3) 1_545 . ?
O4 Gd4 Gd2 90.06(2) . . ?
O5 Gd4 Gd2 90.27(2) 1_554 . ?
O9 Gd4 Gd2 89.65(2) . . ?
Gd2 Gd4 Gd2 179.25(5) 1_545 . ?
O10 Gd4 Gd5 153.2(3) 6 6_565 ?
O10 Gd4 Gd5 101.5(2) . 6_565 ?
O7 Gd4 Gd5 61.0(3) . 6_565 ?
O7 Gd4 Gd5 101.5(3) 6 6_565 ?
O12 Gd4 Gd5 37.0(3) 6_565 6_565 ?
O12 Gd4 Gd5 83.3(3) 1_545 6_565 ?
O4 Gd4 Gd5 127.9(3) . 6_565 ?
O5 Gd4 Gd5 100.7(3) 1_554 6_565 ?
O9 Gd4 Gd5 30.10(17) . 6_565 ?
Gd2 Gd4 Gd5 117.29(3) 1_545 6_565 ?
Gd2 Gd4 Gd5 62.08(3) . 6_565 ?
Gd5 Gd5 O9 104.8(6) 2_655 1_565 ?
Gd5 Gd5 O11 105.5(5) 2_655 . ?
O9 Gd5 O11 117.6(6) 1_565 . ?
Gd5 Gd5 O12 99.1(4) 2_655 2_655 ?
O9 Gd5 O12 112.9(5) 1_565 2_655 ?
O11 Gd5 O12 114.3(5) . 2_655 ?
Gd5 Gd5 O9 56.6(4) 2_655 5_665 ?
O9 Gd5 O9 70.4(8) 1_565 5_665 ?
O11 Gd5 O9 162.0(7) . 5_665 ?
O12 Gd5 O9 73.2(5) 2_655 5_665 ?
Gd5 Gd5 O12 61.9(4) 2_655 . ?
O9 Gd5 O12 74.4(6) 1_565 . ?
O11 Gd5 O12 74.1(5) . . ?
O12 Gd5 O12 161.03(14) 2_655 . ?
O9 Gd5 O12 94.1(5) 5_665 . ?
Gd5 Gd5 O11 56.3(4) 2_655 5_665 ?
O9 Gd5 O11 161.0(7) 1_565 5_665 ?
O11 Gd5 O11 73.0(7) . 5_665 ?
O12 Gd5 O11 72.6(5) 2_655 5_665 ?
O9 Gd5 O11 95.2(5) 5_665 5_665 ?
O12 Gd5 O11 95.1(5) . 5_665 ?
Gd5 Gd5 Cl1 175.2(3) 2_655 . ?
O9 Gd5 Cl1 77.6(6) 1_565 . ?
O11 Gd5 Cl1 76.7(5) . . ?
O12 Gd5 Cl1 76.1(4) 2_655 . ?
O9 Gd5 Cl1 121.3(5) 5_665 . ?
O12 Gd5 Cl1 122.9(3) . . ?
O11 Gd5 Cl1 121.2(4) 5_665 . ?
Gd5 Gd5 Gd5 90.0 2_655 6_575 ?
O9 Gd5 Gd5 30.4(4) 1_565 6_575 ?
O11 Gd5 Gd5 148.1(4) . 6_575 ?
O12 Gd5 Gd5 89.8(3) 2_655 6_575 ?
O9 Gd5 Gd5 41.9(3) 5_665 6_575 ?
O12 Gd5 Gd5 89.8(2) . 6_575 ?
O11 Gd5 Gd5 137.1(3) 5_665 6_575 ?
Cl1 Gd5 Gd5 90.17(13) . 6_575 ?
Gd5 Gd5 Gd5 90.0 2_655 6_565 ?
O9 Gd5 Gd5 149.6(4) 1_565 6_565 ?
O11 Gd5 Gd5 31.9(4) . 6_565 ?
O12 Gd5 Gd5 90.2(3) 2_655 6_565 ?
O9 Gd5 Gd5 138.1(3) 5_665 6_565 ?
O12 Gd5 Gd5 90.2(2) . 6_565 ?
O11 Gd5 Gd5 42.9(3) 5_665 6_565 ?
Cl1 Gd5 Gd5 89.83(13) . 6_565 ?
Gd5 Gd5 Gd5 180.00(10) 6_575 6_565 ?
Gd5 Gd5 Gd5 77.47(5) 2_655 5_675 ?
O9 Gd5 Gd5 38.1(5) 1_565 5_675 ?
O11 Gd5 Gd5 152.4(4) . 5_675 ?
O12 Gd5 Gd5 91.8(3) 2_655 5_675 ?
O9 Gd5 Gd5 32.2(3) 5_665 5_675 ?
O12 Gd5 Gd5 84.0(2) . 5_675 ?
O11 Gd5 Gd5 126.5(3) 5_665 5_675 ?
Cl1 Gd5 Gd5 102.66(14) . 5_675 ?
Gd5 Gd5 Gd5 12.53(5) 6_575 5_675 ?
Gd5 Gd5 Gd5 167.47(5) 6_565 5_675 ?
Gd5 Gd5 Gd5 77.49(5) 2_655 5_665 ?
O9 Gd5 Gd5 153.8(4) 1_565 5_665 ?
O11 Gd5 Gd5 39.6(4) . 5_665 ?
O12 Gd5 Gd5 92.2(3) 2_655 5_665 ?
O9 Gd5 Gd5 127.4(4) 5_665 5_665 ?
O12 Gd5 Gd5 84.3(2) . 5_665 ?
O11 Gd5 Gd5 33.4(3) 5_665 5_665 ?
Cl1 Gd5 Gd5 102.29(14) . 5_665 ?
Gd5 Gd5 Gd5 167.49(5) 6_575 5_665 ?
Gd5 Gd5 Gd5 12.51(5) 6_565 5_665 ?
Gd5 Gd5 Gd5 154.95(10) 5_675 5_665 ?
Gd1 O1 Gd1 106.2(4) 7_556 . ?
Gd1 O1 Gd3 105.4(4) 7_556 . ?
Gd1 O1 Gd3 106.3(4) . . ?
Gd1 O2 Gd3 114.0(4) . 6_565 ?
Gd1 O2 Gd3 114.0(4) . . ?
Gd3 O2 Gd3 96.3(5) 6_565 . ?
Gd3 O4 Gd3 95.4(5) . 6 ?
Gd3 O4 Gd4 110.5(4) . . ?
Gd3 O4 Gd4 110.5(4) 6 . ?
Gd1 O3 Gd3 109.6(4) 7_556 . ?
Gd1 O3 Gd3 109.6(4) 7_556 6 ?
Gd3 O3 Gd3 95.7(4) . 6 ?
Gd5 O11 Gd5 116.1(8) 6_565 . ?
Gd5 O11 Gd5 18.25(15) 6_565 5_665 ?
Gd5 O11 Gd5 107.0(7) . 5_665 ?
Gd5 O11 Gd5 107.0(7) 6_565 2_655 ?
Gd5 O11 Gd5 18.25(15) . 2_655 ?
Gd5 O11 Gd5 94.1(6) 5_665 2_655 ?
Gd5 O11 Gd2 111.6(5) 6_565 . ?
Gd5 O11 Gd2 111.6(5) . . ?
Gd5 O11 Gd2 103.3(5) 5_665 . ?
Gd5 O11 Gd2 103.3(5) 2_655 . ?
Gd5 O9 Gd5 119.2(8) 6_565 1_545 ?
Gd5 O9 Gd5 109.6(8) 6_565 2_645 ?
Gd5 O9 Gd5 18.66(17) 1_545 2_645 ?
Gd5 O9 Gd5 18.66(17) 6_565 5_665 ?
Gd5 O9 Gd5 109.6(8) 1_545 5_665 ?
Gd5 O9 Gd5 96.2(7) 2_645 5_665 ?
Gd5 O9 Gd4 111.0(5) 6_565 . ?
Gd5 O9 Gd4 111.0(5) 1_545 . ?
Gd5 O9 Gd4 103.1(6) 2_645 . ?
Gd5 O9 Gd4 103.1(6) 5_665 . ?
Gd3 O5 Gd3 97.9(5) 6 . ?
Gd3 O5 Gd4 111.3(4) 6 1_556 ?
Gd3 O5 Gd4 111.3(4) . 1_556 ?
Gd4 O10 Gd2 96.5(4) . . ?
Gd4 O10 Gd3 111.8(4) . 1_554 ?
Gd2 O10 Gd3 111.7(4) . 1_554 ?
Gd3 O6 Gd3 95.8(5) . 6_565 ?
Gd3 O6 Gd2 111.5(4) . 1_556 ?
Gd3 O6 Gd2 111.5(4) 6_565 1_556 ?
Gd5 O12 Gd5 18.97(14) 2_655 . ?
Gd5 O12 Gd4 117.5(5) 2_655 1_565 ?
Gd5 O12 Gd4 106.0(5) . 1_565 ?
Gd5 O12 Gd2 116.5(5) 2_655 . ?
Gd5 O12 Gd2 105.1(5) . . ?
Gd4 O12 Gd2 95.3(4) 1_565 . ?
Gd4 O7 Gd3 111.8(4) . . ?
Gd4 O7 Gd2 96.0(4) . . ?
Gd3 O7 Gd2 111.0(4) . . ?
Gd2 O8 Gd3 112.5(4) . 6_565 ?
Gd2 O8 Gd3 112.5(4) . . ?
Gd3 O8 Gd3 96.2(5) 6_565 . ?
Gd5 Cl1 Gd5 179.7(3) 2_656 . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.65
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         6.119
_refine_diff_density_min         -6.390
_refine_diff_density_rms         0.788
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1426480'
_audit_update_record             
;
2016-05-03 deposited with the CCDC.
2016-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H2 Cl Gd O2'
_chemical_formula_weight         226.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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           Monoclinic
_symmetry_space_group_name_H-M   P21/m

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

_cell_length_a                   6.180(7)
_cell_length_b                   3.757(4)
_cell_length_c                   6.734(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.075(17)
_cell_angle_gamma                90.00
_cell_volume                     145.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    783
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      25.49

_exptl_crystal_description       Rod-like
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             198
_exptl_absorpt_coefficient_mu    23.365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2565
_exptl_absorpt_correction_T_max  0.5408
_exptl_absorpt_process_details   Process-auto

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            894
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         25.49
_reflns_number_total             302
_reflns_number_gt                282
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0642P)²+0.8666P] 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         302
_refine_ls_number_parameters     25
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_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 0.30190(11) 0.2500 0.12583(9) 0.0111(3) Uani 1 2 d SD . .
Cl1 Cl 0.2433(7) 0.7500 0.4360(6) 0.0164(8) Uani 1 2 d S . .
O1 O 0.0975(16) -0.2500 -0.0849(14) 0.011(2) Uani 1 2 d SD . .
H1A H 0.1141 -0.2500 -0.2243 0.013 Uiso 1 2 calc SR . .
O2 O 0.5661(17) -0.2500 0.1631(15) 0.011(2) Uani 1 2 d SU . .
H2A H 0.6942 -0.2500 0.3010 0.014 Uiso 1 2 calc SR . .


_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 O2 2.365(10) 3_655 ?
Gd1 O1 2.383(10) 3 ?
Gd1 O1 2.418(6) . ?
Gd1 O1 2.418(6) 1_565 ?
Gd1 O2 2.442(6) 1_565 ?
Gd1 O2 2.442(6) . ?
Gd1 Cl1 2.927(3) . ?
Gd1 Cl1 2.927(4) 1_545 ?
Gd1 Cl1 3.262(5) 3_666 ?
Gd1 Gd1 3.757(4) 1_565 ?
Gd1 Gd1 3.757(4) 1_545 ?
Gd1 Gd1 3.922(3) 3_665 ?
Cl1 Gd1 2.927(3) 1_565 ?
Cl1 Gd1 3.262(5) 3_666 ?
O1 Gd1 2.383(10) 3 ?
O1 Gd1 2.418(6) 1_545 ?
O1 H1A 0.9800 . ?
O2 Gd1 2.365(10) 3_655 ?
O2 Gd1 2.442(6) 1_545 ?
O2 H2A 0.9800 . ?

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
O2 Gd1 O1 123.7(3) 3_655 3 ?
O2 Gd1 O1 77.2(3) 3_655 . ?
O1 Gd1 O1 68.4(3) 3 . ?
O2 Gd1 O1 77.2(3) 3_655 1_565 ?
O1 Gd1 O1 68.4(3) 3 1_565 ?
O1 Gd1 O1 101.9(3) . 1_565 ?
O2 Gd1 O2 70.7(3) 3_655 1_565 ?
O1 Gd1 O2 129.67(18) 3 1_565 ?
O1 Gd1 O2 147.8(3) . 1_565 ?
O1 Gd1 O2 69.6(3) 1_565 1_565 ?
O2 Gd1 O2 70.7(3) 3_655 . ?
O1 Gd1 O2 129.67(18) 3 . ?
O1 Gd1 O2 69.6(3) . . ?
O1 Gd1 O2 147.8(3) 1_565 . ?
O2 Gd1 O2 100.6(4) 1_565 . ?
O2 Gd1 Cl1 139.02(8) 3_655 . ?
O1 Gd1 Cl1 72.16(18) 3 . ?
O1 Gd1 Cl1 138.1(2) . . ?
O1 Gd1 Cl1 75.4(2) 1_565 . ?
O2 Gd1 Cl1 71.5(2) 1_565 . ?
O2 Gd1 Cl1 132.1(2) . . ?
O2 Gd1 Cl1 139.02(8) 3_655 1_545 ?
O1 Gd1 Cl1 72.16(18) 3 1_545 ?
O1 Gd1 Cl1 75.4(2) . 1_545 ?
O1 Gd1 Cl1 138.1(2) 1_565 1_545 ?
O2 Gd1 Cl1 132.1(2) 1_565 1_545 ?
O2 Gd1 Cl1 71.5(2) . 1_545 ?
Cl1 Gd1 Cl1 79.85(12) . 1_545 ?
O2 Gd1 Cl1 107.7(3) 3_655 3_666 ?
O1 Gd1 Cl1 128.6(2) 3 3_666 ?
O1 Gd1 Cl1 128.98(17) . 3_666 ?
O1 Gd1 Cl1 128.98(17) 1_565 3_666 ?
O2 Gd1 Cl1 65.2(2) 1_565 3_666 ?
O2 Gd1 Cl1 65.2(2) . 3_666 ?
Cl1 Gd1 Cl1 69.03(12) . 3_666 ?
Cl1 Gd1 Cl1 69.03(12) 1_545 3_666 ?
O2 Gd1 Gd1 90.0 3_655 1_565 ?
O1 Gd1 Gd1 90.000(1) 3 1_565 ?
O1 Gd1 Gd1 140.97(17) . 1_565 ?
O1 Gd1 Gd1 39.03(17) 1_565 1_565 ?
O2 Gd1 Gd1 39.71(18) 1_565 1_565 ?
O2 Gd1 Gd1 140.29(18) . 1_565 ?
Cl1 Gd1 Gd1 50.08(6) . 1_565 ?
Cl1 Gd1 Gd1 129.92(6) 1_545 1_565 ?
Cl1 Gd1 Gd1 90.0 3_666 1_565 ?
O2 Gd1 Gd1 90.0 3_655 1_545 ?
O1 Gd1 Gd1 90.000(1) 3 1_545 ?
O1 Gd1 Gd1 39.03(17) . 1_545 ?
O1 Gd1 Gd1 140.97(17) 1_565 1_545 ?
O2 Gd1 Gd1 140.29(18) 1_565 1_545 ?
O2 Gd1 Gd1 39.71(18) . 1_545 ?
Cl1 Gd1 Gd1 129.92(6) . 1_545 ?
Cl1 Gd1 Gd1 50.08(6) 1_545 1_545 ?
Cl1 Gd1 Gd1 90.0 3_666 1_545 ?
Gd1 Gd1 Gd1 180.0 1_565 1_545 ?
O2 Gd1 Gd1 35.98(14) 3_655 3_665 ?
O1 Gd1 Gd1 137.03(16) 3 3_665 ?
O1 Gd1 Gd1 113.2(2) . 3_665 ?
O1 Gd1 Gd1 69.5(2) 1_565 3_665 ?
O2 Gd1 Gd1 34.7(2) 1_565 3_665 ?
O2 Gd1 Gd1 85.1(2) . 3_665 ?
Cl1 Gd1 Gd1 104.93(8) . 3_665 ?
Cl1 Gd1 Gd1 150.75(8) 1_545 3_665 ?
Cl1 Gd1 Gd1 85.53(10) 3_666 3_665 ?
Gd1 Gd1 Gd1 61.38(3) 1_565 3_665 ?
Gd1 Gd1 Gd1 118.62(3) 1_545 3_665 ?
Gd1 Cl1 Gd1 79.85(12) . 1_565 ?
Gd1 Cl1 Gd1 110.97(12) . 3_666 ?
Gd1 Cl1 Gd1 110.97(12) 1_565 3_666 ?
Gd1 O1 Gd1 111.6(3) 3 . ?
Gd1 O1 Gd1 111.6(3) 3 1_545 ?
Gd1 O1 Gd1 101.9(3) . 1_545 ?
Gd1 O1 H1A 110.5 3 . ?
Gd1 O1 H1A 110.5 . . ?
Gd1 O1 H1A 110.5 1_545 . ?
Gd1 O2 Gd1 109.3(3) 3_655 1_545 ?
Gd1 O2 Gd1 109.3(3) 3_655 . ?
Gd1 O2 Gd1 100.6(4) 1_545 . ?
Gd1 O2 H2A 112.3 3_655 . ?
Gd1 O2 H2A 112.3 1_545 . ?
Gd1 O2 H2A 112.3 . . ?

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
O2 Gd1 Cl1 Gd1 15.5(4) 3_655 . . 1_565 ?
O1 Gd1 Cl1 Gd1 -105.62(18) 3 . . 1_565 ?
O1 Gd1 Cl1 Gd1 -125.7(3) . . . 1_565 ?
O1 Gd1 Cl1 Gd1 -34.1(2) 1_565 . . 1_565 ?
O2 Gd1 Cl1 Gd1 38.9(2) 1_565 . . 1_565 ?
O2 Gd1 Cl1 Gd1 126.6(2) . . . 1_565 ?
Cl1 Gd1 Cl1 Gd1 180.0 1_545 . . 1_565 ?
Cl1 Gd1 Cl1 Gd1 108.71(12) 3_666 . . 1_565 ?
Gd1 Gd1 Cl1 Gd1 180.0 1_545 . . 1_565 ?
Gd1 Gd1 Cl1 Gd1 29.58(9) 3_665 . . 1_565 ?
O2 Gd1 Cl1 Gd1 -93.2(4) 3_655 . . 3_666 ?
O1 Gd1 Cl1 Gd1 145.67(18) 3 . . 3_666 ?
O1 Gd1 Cl1 Gd1 125.6(3) . . . 3_666 ?
O1 Gd1 Cl1 Gd1 -142.8(2) 1_565 . . 3_666 ?
O2 Gd1 Cl1 Gd1 -69.8(2) 1_565 . . 3_666 ?
O2 Gd1 Cl1 Gd1 17.9(3) . . . 3_666 ?
Cl1 Gd1 Cl1 Gd1 71.29(12) 1_545 . . 3_666 ?
Cl1 Gd1 Cl1 Gd1 0.0 3_666 . . 3_666 ?
Gd1 Gd1 Cl1 Gd1 -108.71(12) 1_565 . . 3_666 ?
Gd1 Gd1 Cl1 Gd1 71.29(12) 1_545 . . 3_666 ?
Gd1 Gd1 Cl1 Gd1 -79.13(10) 3_665 . . 3_666 ?
O2 Gd1 O1 Gd1 -134.5(3) 3_655 . . 3 ?
O1 Gd1 O1 Gd1 0.0 3 . . 3 ?
O1 Gd1 O1 Gd1 -60.7(5) 1_565 . . 3 ?
O2 Gd1 O1 Gd1 -131.3(4) 1_565 . . 3 ?
O2 Gd1 O1 Gd1 151.6(4) . . . 3 ?
Cl1 Gd1 O1 Gd1 20.6(5) . . . 3 ?
Cl1 Gd1 O1 Gd1 76.3(3) 1_545 . . 3 ?
Cl1 Gd1 O1 Gd1 122.9(2) 3_666 . . 3 ?
Gd1 Gd1 O1 Gd1 -60.7(5) 1_565 . . 3 ?
Gd1 Gd1 O1 Gd1 119.3(5) 1_545 . . 3 ?
Gd1 Gd1 O1 Gd1 -133.3(2) 3_665 . . 3 ?
O2 Gd1 O1 Gd1 106.2(4) 3_655 . . 1_545 ?
O1 Gd1 O1 Gd1 -119.3(5) 3 . . 1_545 ?
O1 Gd1 O1 Gd1 180.0 1_565 . . 1_545 ?
O2 Gd1 O1 Gd1 109.5(5) 1_565 . . 1_545 ?
O2 Gd1 O1 Gd1 32.4(3) . . . 1_545 ?
Cl1 Gd1 O1 Gd1 -98.7(3) . . . 1_545 ?
Cl1 Gd1 O1 Gd1 -43.0(3) 1_545 . . 1_545 ?
Cl1 Gd1 O1 Gd1 3.6(5) 3_666 . . 1_545 ?
Gd1 Gd1 O1 Gd1 180.0 1_565 . . 1_545 ?
Gd1 Gd1 O1 Gd1 107.4(3) 3_665 . . 1_545 ?
O2 Gd1 O2 Gd1 0.0 3_655 . . 3_655 ?
O1 Gd1 O2 Gd1 118.2(4) 3 . . 3_655 ?
O1 Gd1 O2 Gd1 83.1(4) . . . 3_655 ?
O1 Gd1 O2 Gd1 3.3(6) 1_565 . . 3_655 ?
O2 Gd1 O2 Gd1 -65.0(5) 1_565 . . 3_655 ?
Cl1 Gd1 O2 Gd1 -139.6(2) . . . 3_655 ?
Cl1 Gd1 O2 Gd1 164.0(3) 1_545 . . 3_655 ?
Cl1 Gd1 O2 Gd1 -121.2(3) 3_666 . . 3_655 ?
Gd1 Gd1 O2 Gd1 -65.0(5) 1_565 . . 3_655 ?
Gd1 Gd1 O2 Gd1 115.0(5) 1_545 . . 3_655 ?
Gd1 Gd1 O2 Gd1 -33.8(2) 3_665 . . 3_655 ?
O2 Gd1 O2 Gd1 -115.0(5) 3_655 . . 1_545 ?
O1 Gd1 O2 Gd1 3.2(5) 3 . . 1_545 ?
O1 Gd1 O2 Gd1 -31.8(3) . . . 1_545 ?
O1 Gd1 O2 Gd1 -111.7(4) 1_565 . . 1_545 ?
O2 Gd1 O2 Gd1 180.0 1_565 . . 1_545 ?
Cl1 Gd1 O2 Gd1 105.4(3) . . . 1_545 ?
Cl1 Gd1 O2 Gd1 49.0(2) 1_545 . . 1_545 ?
Cl1 Gd1 O2 Gd1 123.8(3) 3_666 . . 1_545 ?
Gd1 Gd1 O2 Gd1 180.0 1_565 . . 1_545 ?
Gd1 Gd1 O2 Gd1 -148.8(3) 3_665 . . 1_545 ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         4.076
_refine_diff_density_min         -1.921
_refine_diff_density_rms         0.411
