# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1509682'
_audit_update_record             
;
2016-10-13 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Al1 Ca1 Gd1 O4'
_chemical_formula_weight         288.3
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4;-2'
_symmetry_Int_Tables_number      139

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z
4 y,-x,z
5 -x,y,-z
6 x,-y,-z
7 y,x,-z
8 -y,-x,-z
9 -x,-y,-z
10 x,y,-z
11 y,-x,-z
12 -y,x,-z
13 x,-y,z
14 -x,y,z
15 -y,-x,z
16 y,x,z
17 x+1/2,y+1/2,z+1/2
18 -x+1/2,-y+1/2,z+1/2
19 -y+1/2,x+1/2,z+1/2
20 y+1/2,-x+1/2,z+1/2
21 -x+1/2,y+1/2,-z+1/2
22 x+1/2,-y+1/2,-z+1/2
23 y+1/2,x+1/2,-z+1/2
24 -y+1/2,-x+1/2,-z+1/2
25 -x+1/2,-y+1/2,-z+1/2
26 x+1/2,y+1/2,-z+1/2
27 y+1/2,-x+1/2,-z+1/2
28 -y+1/2,x+1/2,-z+1/2
29 x+1/2,-y+1/2,z+1/2
30 -x+1/2,y+1/2,z+1/2
31 -y+1/2,-x+1/2,z+1/2
32 y+1/2,x+1/2,z+1/2

_cell_length_a                   3.6632(3)
_cell_length_b                   3.6632(3)
_cell_length_c                   11.998(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     161.00(3)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    924
_cell_measurement_theta_min      3.396
_cell_measurement_theta_max      28.555
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    5.9473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             258

_exptl_absorpt_coefficient_mu    22.297
_exptl_crystal_description       CaGdAlO4
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            936
_diffrn_reflns_theta_min         3.4
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_full        28.56
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             82
_reflns_number_gt                82
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_gt          0.0745
_refine_ls_R_factor_all          0.0287
_refine_ls_wR_factor_ref         0.0745
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_goodness_of_fit_gt    1.00
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         82
_refine_ls_number_parameters     10
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0060840002F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0025
_refine_ls_shift/su_mean         0.0003
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       2100(300)
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Gd -0.1653 3.9035 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.5 0.5 0.14148(6) Uani 0.0034(8) 4 0.5 d . . .
Ca1 Ca 0.5 0.5 0.14148(6) Uani 0.0034(8) 4 0.5 d . . .
Al1 Al 0 0 0 Uani 0.0049(17) 2 1 d . . .
O1 O 0.5 1 0 Uani 0.0077 4 1 d . . .
O2 O 0.5 0.5 0.3317(13) Uani 0.008(3) 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Gd1 Ca1 . . 0 ?
Gd1 O1 . 1_545 2.4972(7) ?
Gd1 O1 . . 2.4972(7) ?
Gd1 O1 . 3_655 2.4972(7) ?
Gd1 O1 . 3_755 2.4972(7) ?
Gd1 O2 . . 2.282(15) ?
Gd1 O2 . 21_545 2.6102(19) ?
Gd1 O2 . 21_555 2.6102(19) ?
Gd1 O2 . 21_645 2.6102(19) ?
Gd1 O2 . 21_655 2.6102(19) ?
Ca1 O1 . 1_545 2.4972(7) ?
Ca1 O1 . . 2.4972(7) ?
Ca1 O1 . 3_655 2.4972(7) ?
Ca1 O1 . 3_755 2.4972(7) ?
Ca1 O2 . . 2.282(15) ?
Ca1 O2 . 21_545 2.6102(19) ?
Ca1 O2 . 21_555 2.6102(19) ?
Ca1 O2 . 21_645 2.6102(19) ?
Ca1 O2 . 21_655 2.6102(19) ?
Al1 O1 . 1_445 1.8316(3) ?
Al1 O1 . 1_545 1.8316(3) ?
Al1 O1 . 3_645 1.8316(3) ?
Al1 O1 . 3_655 1.8316(3) ?
Al1 O2 . 17_444 2.019(15) ?
Al1 O2 . 21_545 2.019(15) ?
O1 O1 . 3_655 2.5903(3) ?
O1 O1 . 3_665 2.5903(3) ?
O1 O1 . 3_755 2.5903(3) ?
O1 O1 . 3_765 2.5903(3) ?
O1 O2 . 17_454 2.726(11) ?
O1 O2 . 17_554 2.726(11) ?
O1 O2 . 21_555 2.726(11) ?
O1 O2 . 21_655 2.726(11) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ca1 Gd1 O1 . . 1_545 0 ?
Ca1 Gd1 O1 . . . 0 ?
Ca1 Gd1 O1 . . 3_655 0 ?
Ca1 Gd1 O1 . . 3_755 0 ?
Ca1 Gd1 O2 . . . 0 ?
Ca1 Gd1 O2 . . 21_545 0 ?
Ca1 Gd1 O2 . . 21_555 0 ?
Ca1 Gd1 O2 . . 21_645 0 ?
Ca1 Gd1 O2 . . 21_655 0 ?
O1 Gd1 O1 1_545 . . 94.35(3) ?
O1 Gd1 O1 1_545 . 3_655 62.482(15) ?
O1 Gd1 O1 1_545 . 3_755 62.482(15) ?
O1 Gd1 O2 1_545 . . 132.823(13) ?
O1 Gd1 O2 1_545 . 21_545 64.5(3) ?
O1 Gd1 O2 1_545 . 21_555 126.8(3) ?
O1 Gd1 O2 1_545 . 21_645 64.5(3) ?
O1 Gd1 O2 1_545 . 21_655 126.8(3) ?
O1 Gd1 O1 . . 3_655 62.482(15) ?
O1 Gd1 O1 . . 3_755 62.482(15) ?
O1 Gd1 O2 . . . 132.823(13) ?
O1 Gd1 O2 . . 21_545 126.8(3) ?
O1 Gd1 O2 . . 21_555 64.5(3) ?
O1 Gd1 O2 . . 21_645 126.8(3) ?
O1 Gd1 O2 . . 21_655 64.5(3) ?
O1 Gd1 O1 3_655 . 3_755 94.35(3) ?
O1 Gd1 O2 3_655 . . 132.823(13) ?
O1 Gd1 O2 3_655 . 21_545 64.5(3) ?
O1 Gd1 O2 3_655 . 21_555 64.5(3) ?
O1 Gd1 O2 3_655 . 21_645 126.8(3) ?
O1 Gd1 O2 3_655 . 21_655 126.8(3) ?
O1 Gd1 O2 3_755 . . 132.823(13) ?
O1 Gd1 O2 3_755 . 21_545 126.8(3) ?
O1 Gd1 O2 3_755 . 21_555 126.8(3) ?
O1 Gd1 O2 3_755 . 21_645 64.5(3) ?
O1 Gd1 O2 3_755 . 21_655 64.5(3) ?
O2 Gd1 O2 . . 21_545 82.9(3) ?
O2 Gd1 O2 . . 21_555 82.9(3) ?
O2 Gd1 O2 . . 21_645 82.9(3) ?
O2 Gd1 O2 . . 21_655 82.9(3) ?
O2 Gd1 O2 21_545 . 21_555 89.13(6) ?
O2 Gd1 O2 21_545 . 21_645 89.13(6) ?
O2 Gd1 O2 21_545 . 21_655 165.8(5) ?
O2 Gd1 O2 21_555 . 21_645 165.8(5) ?
O2 Gd1 O2 21_555 . 21_655 89.13(6) ?
O2 Gd1 O2 21_645 . 21_655 89.13(6) ?
Gd1 Ca1 O1 . . 1_545 0 ?
Gd1 Ca1 O1 . . . 0 ?
Gd1 Ca1 O1 . . 3_655 0 ?
Gd1 Ca1 O1 . . 3_755 0 ?
Gd1 Ca1 O2 . . . 0 ?
Gd1 Ca1 O2 . . 21_545 0 ?
Gd1 Ca1 O2 . . 21_555 0 ?
Gd1 Ca1 O2 . . 21_645 0 ?
Gd1 Ca1 O2 . . 21_655 0 ?
O1 Ca1 O1 1_545 . . 94.35(3) ?
O1 Ca1 O1 1_545 . 3_655 62.482(15) ?
O1 Ca1 O1 1_545 . 3_755 62.482(15) ?
O1 Ca1 O2 1_545 . . 132.823(13) ?
O1 Ca1 O2 1_545 . 21_545 64.5(3) ?
O1 Ca1 O2 1_545 . 21_555 126.8(3) ?
O1 Ca1 O2 1_545 . 21_645 64.5(3) ?
O1 Ca1 O2 1_545 . 21_655 126.8(3) ?
O1 Ca1 O1 . . 3_655 62.482(15) ?
O1 Ca1 O1 . . 3_755 62.482(15) ?
O1 Ca1 O2 . . . 132.823(13) ?
O1 Ca1 O2 . . 21_545 126.8(3) ?
O1 Ca1 O2 . . 21_555 64.5(3) ?
O1 Ca1 O2 . . 21_645 126.8(3) ?
O1 Ca1 O2 . . 21_655 64.5(3) ?
O1 Ca1 O1 3_655 . 3_755 94.35(3) ?
O1 Ca1 O2 3_655 . . 132.823(13) ?
O1 Ca1 O2 3_655 . 21_545 64.5(3) ?
O1 Ca1 O2 3_655 . 21_555 64.5(3) ?
O1 Ca1 O2 3_655 . 21_645 126.8(3) ?
O1 Ca1 O2 3_655 . 21_655 126.8(3) ?
O1 Ca1 O2 3_755 . . 132.823(13) ?
O1 Ca1 O2 3_755 . 21_545 126.8(3) ?
O1 Ca1 O2 3_755 . 21_555 126.8(3) ?
O1 Ca1 O2 3_755 . 21_645 64.5(3) ?
O1 Ca1 O2 3_755 . 21_655 64.5(3) ?
O2 Ca1 O2 . . 21_545 82.9(3) ?
O2 Ca1 O2 . . 21_555 82.9(3) ?
O2 Ca1 O2 . . 21_645 82.9(3) ?
O2 Ca1 O2 . . 21_655 82.9(3) ?
O2 Ca1 O2 21_545 . 21_555 89.13(6) ?
O2 Ca1 O2 21_545 . 21_645 89.13(6) ?
O2 Ca1 O2 21_545 . 21_655 165.8(5) ?
O2 Ca1 O2 21_555 . 21_645 165.8(5) ?
O2 Ca1 O2 21_555 . 21_655 89.13(6) ?
O2 Ca1 O2 21_645 . 21_655 89.13(6) ?
O1 Al1 O1 1_445 . 1_545 180.0(5) ?
O1 Al1 O1 1_445 . 3_645 90 ?
O1 Al1 O1 1_445 . 3_655 90 ?
O1 Al1 O2 1_445 . 17_444 90 ?
O1 Al1 O2 1_445 . 21_545 90 ?
O1 Al1 O1 1_545 . 3_645 90 ?
O1 Al1 O1 1_545 . 3_655 90 ?
O1 Al1 O2 1_545 . 17_444 90 ?
O1 Al1 O2 1_545 . 21_545 90 ?
O1 Al1 O1 3_645 . 3_655 180.0(5) ?
O1 Al1 O2 3_645 . 17_444 90 ?
O1 Al1 O2 3_645 . 21_545 90 ?
O1 Al1 O2 3_655 . 17_444 90 ?
O1 Al1 O2 3_655 . 21_545 90 ?
O2 Al1 O2 17_444 . 21_545 180.0(5) ?
Gd1 O1 Gd1 . . 1_565 94.35(2) ?
Gd1 O1 Gd1 . . 5_655 85.65(2) ?
Gd1 O1 Gd1 . . 5_665 180.0(5) ?
Gd1 O1 Ca1 . . . 0.0(5) ?
Gd1 O1 Ca1 . . 1_565 94.35(2) ?
Gd1 O1 Ca1 . . 5_655 85.65(2) ?
Gd1 O1 Ca1 . . 5_665 180.0(5) ?
Gd1 O1 Al1 . . 1_565 90 ?
Gd1 O1 Al1 . . 1_665 90 ?
Gd1 O1 O1 . . 3_655 58.759(8) ?
Gd1 O1 O1 . . 3_665 121.241(8) ?
Gd1 O1 O1 . . 3_755 58.759(8) ?
Gd1 O1 O1 . . 3_765 121.241(8) ?
Gd1 O1 O2 . . 17_454 120.23(12) ?
Gd1 O1 O2 . . 17_554 120.23(12) ?
Gd1 O1 O2 . . 21_555 59.77(12) ?
Gd1 O1 O2 . . 21_655 59.77(12) ?
Gd1 O1 Gd1 1_565 . 5_655 180.0(5) ?
Gd1 O1 Gd1 1_565 . 5_665 85.65(2) ?
Gd1 O1 Ca1 1_565 . . 94.35(2) ?
Gd1 O1 Ca1 1_565 . 1_565 0.0(5) ?
Gd1 O1 Ca1 1_565 . 5_655 180.0(5) ?
Gd1 O1 Ca1 1_565 . 5_665 85.65(2) ?
Gd1 O1 Al1 1_565 . 1_565 90 ?
Gd1 O1 Al1 1_565 . 1_665 90 ?
Gd1 O1 O1 1_565 . 3_655 121.241(8) ?
Gd1 O1 O1 1_565 . 3_665 58.759(8) ?
Gd1 O1 O1 1_565 . 3_755 121.241(8) ?
Gd1 O1 O1 1_565 . 3_765 58.759(8) ?
Gd1 O1 O2 1_565 . 17_454 120.23(12) ?
Gd1 O1 O2 1_565 . 17_554 120.23(12) ?
Gd1 O1 O2 1_565 . 21_555 59.77(12) ?
Gd1 O1 O2 1_565 . 21_655 59.77(12) ?
Gd1 O1 Gd1 5_655 . 5_665 94.35(2) ?
Gd1 O1 Ca1 5_655 . . 85.65(2) ?
Gd1 O1 Ca1 5_655 . 1_565 180.0(5) ?
Gd1 O1 Ca1 5_655 . 5_655 0.0(5) ?
Gd1 O1 Ca1 5_655 . 5_665 94.35(2) ?
Gd1 O1 Al1 5_655 . 1_565 90 ?
Gd1 O1 Al1 5_655 . 1_665 90 ?
Gd1 O1 O1 5_655 . 3_655 58.759(8) ?
Gd1 O1 O1 5_655 . 3_665 121.241(8) ?
Gd1 O1 O1 5_655 . 3_755 58.759(8) ?
Gd1 O1 O1 5_655 . 3_765 121.241(8) ?
Gd1 O1 O2 5_655 . 17_454 59.77(12) ?
Gd1 O1 O2 5_655 . 17_554 59.77(12) ?
Gd1 O1 O2 5_655 . 21_555 120.23(12) ?
Gd1 O1 O2 5_655 . 21_655 120.23(12) ?
Gd1 O1 Ca1 5_665 . . 180.0(5) ?
Gd1 O1 Ca1 5_665 . 1_565 85.65(2) ?
Gd1 O1 Ca1 5_665 . 5_655 94.35(2) ?
Gd1 O1 Ca1 5_665 . 5_665 0.0(5) ?
Gd1 O1 Al1 5_665 . 1_565 90 ?
Gd1 O1 Al1 5_665 . 1_665 90 ?
Gd1 O1 O1 5_665 . 3_655 121.241(8) ?
Gd1 O1 O1 5_665 . 3_665 58.759(8) ?
Gd1 O1 O1 5_665 . 3_755 121.241(8) ?
Gd1 O1 O1 5_665 . 3_765 58.759(8) ?
Gd1 O1 O2 5_665 . 17_454 59.77(12) ?
Gd1 O1 O2 5_665 . 17_554 59.77(12) ?
Gd1 O1 O2 5_665 . 21_555 120.23(12) ?
Gd1 O1 O2 5_665 . 21_655 120.23(12) ?
Ca1 O1 Ca1 . . 1_565 94.35(2) ?
Ca1 O1 Ca1 . . 5_655 85.65(2) ?
Ca1 O1 Ca1 . . 5_665 180.0(5) ?
Ca1 O1 Al1 . . 1_565 90 ?
Ca1 O1 Al1 . . 1_665 90 ?
Ca1 O1 O1 . . 3_655 58.759(8) ?
Ca1 O1 O1 . . 3_665 121.241(8) ?
Ca1 O1 O1 . . 3_755 58.759(8) ?
Ca1 O1 O1 . . 3_765 121.241(8) ?
Ca1 O1 O2 . . 17_454 120.23(12) ?
Ca1 O1 O2 . . 17_554 120.23(12) ?
Ca1 O1 O2 . . 21_555 59.77(12) ?
Ca1 O1 O2 . . 21_655 59.77(12) ?
Ca1 O1 Ca1 1_565 . 5_655 180.0(5) ?
Ca1 O1 Ca1 1_565 . 5_665 85.65(2) ?
Ca1 O1 Al1 1_565 . 1_565 90 ?
Ca1 O1 Al1 1_565 . 1_665 90 ?
Ca1 O1 O1 1_565 . 3_655 121.241(8) ?
Ca1 O1 O1 1_565 . 3_665 58.759(8) ?
Ca1 O1 O1 1_565 . 3_755 121.241(8) ?
Ca1 O1 O1 1_565 . 3_765 58.759(8) ?
Ca1 O1 O2 1_565 . 17_454 120.23(12) ?
Ca1 O1 O2 1_565 . 17_554 120.23(12) ?
Ca1 O1 O2 1_565 . 21_555 59.77(12) ?
Ca1 O1 O2 1_565 . 21_655 59.77(12) ?
Ca1 O1 Ca1 5_655 . 5_665 94.35(2) ?
Ca1 O1 Al1 5_655 . 1_565 90 ?
Ca1 O1 Al1 5_655 . 1_665 90 ?
Ca1 O1 O1 5_655 . 3_655 58.759(8) ?
Ca1 O1 O1 5_655 . 3_665 121.241(8) ?
Ca1 O1 O1 5_655 . 3_755 58.759(8) ?
Ca1 O1 O1 5_655 . 3_765 121.241(8) ?
Ca1 O1 O2 5_655 . 17_454 59.77(12) ?
Ca1 O1 O2 5_655 . 17_554 59.77(12) ?
Ca1 O1 O2 5_655 . 21_555 120.23(12) ?
Ca1 O1 O2 5_655 . 21_655 120.23(12) ?
Ca1 O1 Al1 5_665 . 1_565 90 ?
Ca1 O1 Al1 5_665 . 1_665 90 ?
Ca1 O1 O1 5_665 . 3_655 121.241(8) ?
Ca1 O1 O1 5_665 . 3_665 58.759(8) ?
Ca1 O1 O1 5_665 . 3_755 121.241(8) ?
Ca1 O1 O1 5_665 . 3_765 58.759(8) ?
Ca1 O1 O2 5_665 . 17_454 59.77(12) ?
Ca1 O1 O2 5_665 . 17_554 59.77(12) ?
Ca1 O1 O2 5_665 . 21_555 120.23(12) ?
Ca1 O1 O2 5_665 . 21_655 120.23(12) ?
Al1 O1 Al1 1_565 . 1_665 180.0(5) ?
Al1 O1 O1 1_565 . 3_655 45.000(3) ?
Al1 O1 O1 1_565 . 3_665 45.000(3) ?
Al1 O1 O1 1_565 . 3_755 135.000(3) ?
Al1 O1 O1 1_565 . 3_765 135.000(3) ?
Al1 O1 O2 1_565 . 17_454 47.8(2) ?
Al1 O1 O2 1_565 . 17_554 132.2(2) ?
Al1 O1 O2 1_565 . 21_555 47.8(2) ?
Al1 O1 O2 1_565 . 21_655 132.2(2) ?
Al1 O1 O1 1_665 . 3_655 135.000(3) ?
Al1 O1 O1 1_665 . 3_665 135.000(3) ?
Al1 O1 O1 1_665 . 3_755 45.000(3) ?
Al1 O1 O1 1_665 . 3_765 45.000(3) ?
Al1 O1 O2 1_665 . 17_454 132.2(2) ?
Al1 O1 O2 1_665 . 17_554 47.8(2) ?
Al1 O1 O2 1_665 . 21_555 132.2(2) ?
Al1 O1 O2 1_665 . 21_655 47.8(2) ?
O1 O1 O1 3_655 . 3_665 90.000(7) ?
O1 O1 O1 3_655 . 3_755 90.000(7) ?
O1 O1 O1 3_655 . 3_765 180.0(5) ?
O1 O1 O2 3_655 . 17_454 61.64(13) ?
O1 O1 O2 3_655 . 17_554 118.36(13) ?
O1 O1 O2 3_655 . 21_555 61.64(13) ?
O1 O1 O2 3_655 . 21_655 118.36(13) ?
O1 O1 O1 3_665 . 3_755 180.0(5) ?
O1 O1 O1 3_665 . 3_765 90.000(7) ?
O1 O1 O2 3_665 . 17_454 61.64(13) ?
O1 O1 O2 3_665 . 17_554 118.36(13) ?
O1 O1 O2 3_665 . 21_555 61.64(13) ?
O1 O1 O2 3_665 . 21_655 118.36(13) ?
O1 O1 O1 3_755 . 3_765 90.000(7) ?
O1 O1 O2 3_755 . 17_454 118.36(13) ?
O1 O1 O2 3_755 . 17_554 61.64(13) ?
O1 O1 O2 3_755 . 21_555 118.36(13) ?
O1 O1 O2 3_755 . 21_655 61.64(13) ?
O1 O1 O2 3_765 . 17_454 118.36(13) ?
O1 O1 O2 3_765 . 17_554 61.64(13) ?
O1 O1 O2 3_765 . 21_555 118.36(13) ?
O1 O1 O2 3_765 . 21_655 61.64(13) ?
O2 O1 O2 17_454 . 17_554 84.4(3) ?
O2 O1 O2 17_454 . 21_555 95.6(3) ?
O2 O1 O2 17_454 . 21_655 180.0(5) ?
O2 O1 O2 17_554 . 21_555 180.0(5) ?
O2 O1 O2 17_554 . 21_655 95.6(3) ?
O2 O1 O2 21_555 . 21_655 84.4(3) ?
Gd1 O2 Gd1 . . 21_545 97.1(3) ?
Gd1 O2 Gd1 . . 21_555 97.1(3) ?
Gd1 O2 Gd1 . . 21_645 97.1(3) ?
Gd1 O2 Gd1 . . 21_655 97.1(3) ?
Gd1 O2 Ca1 . . . 0.0(5) ?
Gd1 O2 Ca1 . . 21_545 97.1(3) ?
Gd1 O2 Ca1 . . 21_555 97.1(3) ?
Gd1 O2 Ca1 . . 21_645 97.1(3) ?
Gd1 O2 Ca1 . . 21_655 97.1(3) ?
Gd1 O2 Al1 . . 17_555 180.0(5) ?
Gd1 O2 O1 . . 17_445 137.8(2) ?
Gd1 O2 O1 . . 17_545 137.8(2) ?
Gd1 O2 O1 . . 19_645 137.8(2) ?
Gd1 O2 O1 . . 19_655 137.8(2) ?
Gd1 O2 Gd1 21_545 . 21_555 89.13(8) ?
Gd1 O2 Gd1 21_545 . 21_645 89.13(8) ?
Gd1 O2 Gd1 21_545 . 21_655 165.8(7) ?
Gd1 O2 Ca1 21_545 . . 97.1(3) ?
Gd1 O2 Ca1 21_545 . 21_545 0.0(5) ?
Gd1 O2 Ca1 21_545 . 21_555 89.13(8) ?
Gd1 O2 Ca1 21_545 . 21_645 89.13(8) ?
Gd1 O2 Ca1 21_545 . 21_655 165.8(7) ?
Gd1 O2 Al1 21_545 . 17_555 82.9(3) ?
Gd1 O2 O1 21_545 . 17_445 55.75(16) ?
Gd1 O2 O1 21_545 . 17_545 112.3(4) ?
Gd1 O2 O1 21_545 . 19_645 55.75(16) ?
Gd1 O2 O1 21_545 . 19_655 112.3(4) ?
Gd1 O2 Gd1 21_555 . 21_645 165.8(7) ?
Gd1 O2 Gd1 21_555 . 21_655 89.13(8) ?
Gd1 O2 Ca1 21_555 . . 97.1(3) ?
Gd1 O2 Ca1 21_555 . 21_545 89.13(8) ?
Gd1 O2 Ca1 21_555 . 21_555 0.0(5) ?
Gd1 O2 Ca1 21_555 . 21_645 165.8(7) ?
Gd1 O2 Ca1 21_555 . 21_655 89.13(8) ?
Gd1 O2 Al1 21_555 . 17_555 82.9(3) ?
Gd1 O2 O1 21_555 . 17_445 55.75(16) ?
Gd1 O2 O1 21_555 . 17_545 112.3(4) ?
Gd1 O2 O1 21_555 . 19_645 112.3(4) ?
Gd1 O2 O1 21_555 . 19_655 55.75(16) ?
Gd1 O2 Gd1 21_645 . 21_655 89.13(8) ?
Gd1 O2 Ca1 21_645 . . 97.1(3) ?
Gd1 O2 Ca1 21_645 . 21_545 89.13(8) ?
Gd1 O2 Ca1 21_645 . 21_555 165.8(7) ?
Gd1 O2 Ca1 21_645 . 21_645 0.0(5) ?
Gd1 O2 Ca1 21_645 . 21_655 89.13(8) ?
Gd1 O2 Al1 21_645 . 17_555 82.9(3) ?
Gd1 O2 O1 21_645 . 17_445 112.3(4) ?
Gd1 O2 O1 21_645 . 17_545 55.75(16) ?
Gd1 O2 O1 21_645 . 19_645 55.75(16) ?
Gd1 O2 O1 21_645 . 19_655 112.3(4) ?
Gd1 O2 Ca1 21_655 . . 97.1(3) ?
Gd1 O2 Ca1 21_655 . 21_545 165.8(7) ?
Gd1 O2 Ca1 21_655 . 21_555 89.13(8) ?
Gd1 O2 Ca1 21_655 . 21_645 89.13(8) ?
Gd1 O2 Ca1 21_655 . 21_655 0.0(5) ?
Gd1 O2 Al1 21_655 . 17_555 82.9(3) ?
Gd1 O2 O1 21_655 . 17_445 112.3(4) ?
Gd1 O2 O1 21_655 . 17_545 55.75(16) ?
Gd1 O2 O1 21_655 . 19_645 112.3(4) ?
Gd1 O2 O1 21_655 . 19_655 55.75(16) ?
Ca1 O2 Ca1 . . 21_545 97.1(3) ?
Ca1 O2 Ca1 . . 21_555 97.1(3) ?
Ca1 O2 Ca1 . . 21_645 97.1(3) ?
Ca1 O2 Ca1 . . 21_655 97.1(3) ?
Ca1 O2 Al1 . . 17_555 180.0(5) ?
Ca1 O2 O1 . . 17_445 137.8(2) ?
Ca1 O2 O1 . . 17_545 137.8(2) ?
Ca1 O2 O1 . . 19_645 137.8(2) ?
Ca1 O2 O1 . . 19_655 137.8(2) ?
Ca1 O2 Ca1 21_545 . 21_555 89.13(8) ?
Ca1 O2 Ca1 21_545 . 21_645 89.13(8) ?
Ca1 O2 Ca1 21_545 . 21_655 165.8(7) ?
Ca1 O2 Al1 21_545 . 17_555 82.9(3) ?
Ca1 O2 O1 21_545 . 17_445 55.75(16) ?
Ca1 O2 O1 21_545 . 17_545 112.3(4) ?
Ca1 O2 O1 21_545 . 19_645 55.75(16) ?
Ca1 O2 O1 21_545 . 19_655 112.3(4) ?
Ca1 O2 Ca1 21_555 . 21_645 165.8(7) ?
Ca1 O2 Ca1 21_555 . 21_655 89.13(8) ?
Ca1 O2 Al1 21_555 . 17_555 82.9(3) ?
Ca1 O2 O1 21_555 . 17_445 55.75(16) ?
Ca1 O2 O1 21_555 . 17_545 112.3(4) ?
Ca1 O2 O1 21_555 . 19_645 112.3(4) ?
Ca1 O2 O1 21_555 . 19_655 55.75(16) ?
Ca1 O2 Ca1 21_645 . 21_655 89.13(8) ?
Ca1 O2 Al1 21_645 . 17_555 82.9(3) ?
Ca1 O2 O1 21_645 . 17_445 112.3(4) ?
Ca1 O2 O1 21_645 . 17_545 55.75(16) ?
Ca1 O2 O1 21_645 . 19_645 55.75(16) ?
Ca1 O2 O1 21_645 . 19_655 112.3(4) ?
Ca1 O2 Al1 21_655 . 17_555 82.9(3) ?
Ca1 O2 O1 21_655 . 17_445 112.3(4) ?
Ca1 O2 O1 21_655 . 17_545 55.75(16) ?
Ca1 O2 O1 21_655 . 19_645 112.3(4) ?
Ca1 O2 O1 21_655 . 19_655 55.75(16) ?
Al1 O2 O1 17_555 . 17_445 42.2(2) ?
Al1 O2 O1 17_555 . 17_545 42.2(2) ?
Al1 O2 O1 17_555 . 19_645 42.2(2) ?
Al1 O2 O1 17_555 . 19_655 42.2(2) ?
O1 O2 O1 17_445 . 17_545 84.4(4) ?
O1 O2 O1 17_445 . 19_645 56.7(3) ?
O1 O2 O1 17_445 . 19_655 56.7(3) ?
O1 O2 O1 17_545 . 19_645 56.7(3) ?
O1 O2 O1 17_545 . 19_655 56.7(3) ?
O1 O2 O1 19_645 . 19_655 84.4(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


