# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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 1904906'
loop_
_audit_author_name
_audit_author_address
'Sui-Jun Liu'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2019-10-21 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C8 H12 Gd O12, 2(H2 O)'
_chemical_formula_sum            'C8 H17 Gd O14'
_chemical_formula_weight         494.46
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   10.0354(17)
_cell_length_b                   5.9271(10)
_cell_length_c                   11.7386(19)
_cell_angle_alpha                90
_cell_angle_beta                 95.511(4)
_cell_angle_gamma                90
_cell_volume                     695.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7204
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      3.44
_shelx_estimated_absorpt_T_max   0.389
_shelx_estimated_absorpt_T_min   0.324
_exptl_absorpt_coefficient_mu    4.851
_exptl_absorpt_correction_T_max  0.365
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.363
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8225
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.282
_diffrn_reflns_theta_min         3.437
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1484
_reflns_number_total             1561
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         3.753
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1561
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+3.3229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0876
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1WA,H1WB} of O2W, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H2WA,H2WB} of O2W
2. Restrained distances
 O3-H3
 0.85 with sigma of 0.01
 O1W-H1WA = O1W-H1WB
 0.85 with sigma of 0.01
 C2-H3
 1.922261 with sigma of 0.02
 Gd1-H3
 3.066138 with sigma of 0.02
3.a Free rotating group:
 O2W(H1WA,H1WB,H2WA,H2WB)
3.b Ternary CH refined with riding coordinates:
 C2(H2)
3.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3556(3) 0.5664(6) 0.8499(3) 0.0180(6) Uani 1 1 d . . . . .
C1 C 0.3499(4) 0.5567(8) 0.9565(4) 0.0138(8) Uani 1 1 d . . . . .
O3 O 0.3385(4) 0.9572(5) 0.9401(3) 0.0185(7) Uani 1 1 d D . . . .
H3 H 0.356(6) 1.080(3) 0.9773(18) 0.028 Uiso 1 1 d DR . . . .
C2 C 0.3251(5) 0.7745(7) 1.0202(4) 0.0158(8) Uani 1 1 d D . . . .
H2 H 0.394928 0.791102 1.086443 0.019 Uiso 1 1 calc R . . . .
C3 C 0.1867(5) 0.7759(8) 1.0641(4) 0.0202(9) Uani 1 1 d . . . . .
H3A H 0.183168 0.650672 1.119530 0.024 Uiso 1 1 calc R . . . .
H3B H 0.177244 0.918285 1.106625 0.024 Uiso 1 1 calc R . . . .
Gd1 Gd 0.250000 0.87575(5) 0.750000 0.01627(13) Uani 1 2 d DS T P . .
O2 O 0.3634(4) 0.3801(5) 1.0149(3) 0.0183(7) Uani 1 1 d . . . . .
O4 O 0.0864(3) 0.7454(6) 0.8689(3) 0.0179(6) Uani 1 1 d . . . . .
O1W O 0.1077(4) 1.1858(6) 0.7761(3) 0.0232(7) Uani 1 1 d D . . . .
C4 C 0.0663(5) 0.7540(7) 0.9759(4) 0.0155(8) Uani 1 1 d . . . . .
O5 O -0.0458(3) 0.7475(6) 1.0091(3) 0.0224(7) Uani 1 1 d . . . . .
O2W O 0.1357(5) 0.2795(16) 0.2682(4) 0.079(2) Uani 1 1 d . . . . .
H1WA H 0.113164 1.304897 0.736759 0.094 Uiso 1 1 d DG . . . .
H1WB H 0.087377 1.237950 0.839971 0.094 Uiso 1 1 d DG . . . .
H2WA H 0.109197 0.277963 0.336669 0.118 Uiso 1 1 d G . . . .
H2WB H 0.066306 0.276663 0.217751 0.118 Uiso 1 1 d G . . . .


_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
O1 C1 1.259(5) . ?
O1 Gd1 2.371(3) . ?
C1 C2 1.524(6) . ?
C1 O2 1.252(6) . ?
O3 C2 1.449(5) . ?
O3 Gd1 2.371(3) . ?
C2 C3 1.528(6) . ?
C3 C4 1.519(6) . ?
Gd1 O4 2.383(3) . ?
Gd1 O4 2.383(3) 2_556 ?
Gd1 O1W 2.365(4) 2_556 ?
Gd1 O1W 2.365(3) . ?
O4 C4 1.293(5) . ?
C4 O5 1.226(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
C1 O1 Gd1 117.8(3) . . ?
O1 C1 C2 118.3(4) . . ?
O2 C1 O1 124.7(4) . . ?
O2 C1 C2 117.0(4) . . ?
C2 O3 Gd1 114.2(2) . . ?
C1 C2 C3 111.5(4) . . ?
O3 C2 C1 106.5(4) . . ?
O3 C2 C3 111.0(4) . . ?
C4 C3 C2 117.4(4) . . ?
O1 Gd1 O1 78.68(17) . 2_556 ?
O1 Gd1 O4 74.85(11) 2_556 . ?
O1 Gd1 O4 76.10(12) 2_556 2_556 ?
O1 Gd1 O4 76.10(12) . . ?
O1 Gd1 O4 74.85(11) . 2_556 ?
O3 Gd1 O1 65.34(12) 2_556 2_556 ?
O3 Gd1 O1 137.08(11) 2_556 . ?
O3 Gd1 O1 137.08(11) . 2_556 ?
O3 Gd1 O1 65.34(11) . . ?
O3 Gd1 O3 156.49(16) . 2_556 ?
O3 Gd1 O4 113.60(12) 2_556 . ?
O3 Gd1 O4 74.44(11) . . ?
O3 Gd1 O4 113.60(12) . 2_556 ?
O3 Gd1 O4 74.44(11) 2_556 2_556 ?
O4 Gd1 O4 142.16(16) 2_556 . ?
O1W Gd1 O1 141.57(12) 2_556 2_556 ?
O1W Gd1 O1 141.57(12) . . ?
O1W Gd1 O1 114.72(13) . 2_556 ?
O1W Gd1 O1 114.72(13) 2_556 . ?
O1W Gd1 O3 77.73(12) 2_556 . ?
O1W Gd1 O3 84.03(13) 2_556 2_556 ?
O1W Gd1 O3 77.73(12) . 2_556 ?
O1W Gd1 O3 84.03(13) . . ?
O1W Gd1 O4 141.85(12) 2_556 . ?
O1W Gd1 O4 73.59(12) 2_556 2_556 ?
O1W Gd1 O4 141.85(12) . 2_556 ?
O1W Gd1 O4 73.59(12) . . ?
O1W Gd1 O1W 78.06(18) . 2_556 ?
C4 O4 Gd1 137.5(3) . . ?
O4 C4 C3 118.5(4) . . ?
O5 C4 C3 118.7(4) . . ?
O5 C4 O4 122.8(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/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 1904907'
loop_
_audit_author_name
_audit_author_address
'Sui-Jun Liu'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2019-10-21 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C5 H6 Gd O8, 2(H2 O)'
_chemical_formula_sum            'C5 H10 Gd O10'
_chemical_formula_weight         387.38
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.0605(4)
_cell_length_b                   7.7412(5)
_cell_length_c                   10.4334(7)
_cell_angle_alpha                96.583(2)
_cell_angle_beta                 97.241(2)
_cell_angle_gamma                95.907(2)
_cell_volume                     478.95(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5277
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   0.442
_shelx_estimated_absorpt_T_min   0.275
_exptl_absorpt_coefficient_mu    6.969
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.686
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6360
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         3.113
_diffrn_ambient_temperature      298.82
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2092
_reflns_number_total             2191
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2191
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0165
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+0.8081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_ref         0.0389
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O3-H3
 0.85 with sigma of 0.01
 C2-H3
 1.896473 with sigma of 0.02
 Gd1-H3
 3.111192 with sigma of 0.02
3.a Free rotating group:
 O3W(H3WA,H3WB), O2W(H2WA,H2WB)
3.b Rotating group:
 O1W(H1WA,H1WB)
3.c Ternary CH refined with riding coordinates:
 C2(H2)
3.d Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.3847(4) 1.3429(3) 0.9628(2) 0.0218(4) Uani 1 1 d . . . . .
O5 O 0.3239(4) 1.2645(3) 0.7534(2) 0.0231(5) Uani 1 1 d . . . . .
C4 C 0.3075(5) 1.2302(4) 0.8661(3) 0.0153(5) Uani 1 1 d . . . . .
O7 O 0.3163(4) 0.5711(4) 0.3814(2) 0.0332(6) Uani 1 1 d . . . . .
O2 O -0.1326(3) 0.7511(3) 0.8080(2) 0.0223(5) Uani 1 1 d . . . . .
Gd1 Gd 0.53176(2) 0.56023(2) 0.80598(2) 0.01324(5) Uani 1 1 d D . . . .
O1 O 0.1650(3) 0.6102(3) 0.8430(2) 0.0200(4) Uani 1 1 d . . . . .
O3 O 0.4504(3) 0.8681(3) 0.8098(2) 0.0205(4) Uani 1 1 d D . . . .
H3 H 0.520(3) 0.942(3) 0.768(3) 0.031 Uiso 1 1 d DR . . . .
O6 O 0.3330(4) 0.6080(4) 0.5979(2) 0.0331(6) Uani 1 1 d . . . . .
O1W O 0.8177(4) 0.3731(3) 0.8689(3) 0.0325(6) Uani 1 1 d . . . . .
H1WA H 0.794142 0.274632 0.818718 0.049 Uiso 1 1 d GR . . . .
H1WB H 0.803985 0.344146 0.945165 0.049 Uiso 1 1 d GR . . . .
C1 C 0.0726(5) 0.7430(4) 0.8161(3) 0.0159(5) Uani 1 1 d . . . . .
C2 C 0.2225(5) 0.9049(4) 0.7929(3) 0.0172(6) Uani 1 1 d D . . . .
H2 H 0.181023 0.931851 0.704212 0.021 Uiso 1 1 calc R . . . .
C5 C 0.3985(6) 0.5510(4) 0.4938(3) 0.0248(7) Uani 1 1 d . . . . .
O3W O 0.0867(7) 0.2102(5) 0.4964(3) 0.0616(9) Uani 1 1 d . . . . .
H3WA H 0.129978 0.222524 0.577964 0.092 Uiso 1 1 d G . . . .
H3WB H -0.011874 0.279991 0.487028 0.092 Uiso 1 1 d G . . . .
O2W O 0.6625(7) 0.0245(5) 0.6372(5) 0.0772(13) Uani 1 1 d . . . . .
H2WA H 0.681895 0.131328 0.624938 0.116 Uiso 1 1 d G . . . .
H2WB H 0.735744 -0.035457 0.587893 0.116 Uiso 1 1 d G . . . .
C3 C 0.1920(5) 1.0577(4) 0.8903(3) 0.0217(6) Uani 1 1 d . . . . .
H3A H 0.033096 1.066644 0.888008 0.026 Uiso 1 1 calc R . . . .
H3B H 0.249318 1.034640 0.976982 0.026 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C4 1.262(4) . ?
O4 Gd1 2.645(2) 1_565 ?
O4 Gd1 2.416(2) 2_677 ?
O5 C4 1.249(4) . ?
O5 Gd1 2.464(2) 1_565 ?
C4 Gd1 2.939(3) 1_565 ?
C4 C3 1.506(4) . ?
O7 Gd1 2.428(2) 2_666 ?
O7 C5 1.249(4) . ?
O2 Gd1 2.384(2) 1_455 ?
O2 C1 1.244(3) . ?
Gd1 O1 2.366(2) . ?
Gd1 O3 2.480(2) . ?
Gd1 O6 2.433(2) . ?
Gd1 O1W 2.445(2) . ?
O1 C1 1.263(3) . ?
O3 C2 1.432(3) . ?
O6 C5 1.251(4) . ?
C1 C2 1.531(4) . ?
C2 C3 1.511(4) . ?
C5 C5 1.528(7) 2_666 ?

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
C4 O4 Gd1 152.7(2) . 2_677 ?
C4 O4 Gd1 90.41(17) . 1_565 ?
Gd1 O4 Gd1 116.80(8) 2_677 1_565 ?
C4 O5 Gd1 99.39(18) . 1_565 ?
O4 C4 Gd1 64.15(15) . 1_565 ?
O4 C4 C3 118.5(3) . . ?
O5 C4 O4 119.9(3) . . ?
O5 C4 Gd1 55.82(15) . 1_565 ?
O5 C4 C3 121.6(3) . . ?
C3 C4 Gd1 177.3(2) . 1_565 ?
C5 O7 Gd1 120.1(2) . 2_666 ?
C1 O2 Gd1 138.6(2) . 1_455 ?
O4 Gd1 O4 63.20(8) 2_677 1_545 ?
O4 Gd1 O5 113.40(7) 2_677 1_545 ?
O4 Gd1 C4 25.44(7) 1_545 1_545 ?
O4 Gd1 C4 88.62(8) 2_677 1_545 ?
O4 Gd1 O7 143.84(8) 2_677 2_666 ?
O4 Gd1 O3 80.07(7) 2_677 . ?
O4 Gd1 O6 146.60(8) 2_677 . ?
O4 Gd1 O1W 79.34(8) 2_677 . ?
O5 Gd1 O4 50.22(7) 1_545 1_545 ?
O5 Gd1 C4 24.79(8) 1_545 1_545 ?
O5 Gd1 O3 137.85(7) 1_545 . ?
O7 Gd1 O4 116.24(8) 2_666 1_545 ?
O7 Gd1 O5 75.46(8) 2_666 1_545 ?
O7 Gd1 C4 95.53(9) 2_666 1_545 ?
O7 Gd1 O3 117.92(8) 2_666 . ?
O7 Gd1 O6 66.21(8) 2_666 . ?
O7 Gd1 O1W 68.20(9) 2_666 . ?
O2 Gd1 O4 135.11(7) 1_655 1_545 ?
O2 Gd1 O4 80.75(8) 1_655 2_677 ?
O2 Gd1 O5 149.13(7) 1_655 1_545 ?
O2 Gd1 C4 149.59(7) 1_655 1_545 ?
O2 Gd1 O7 77.68(9) 1_655 2_666 ?
O2 Gd1 O3 69.47(7) 1_655 . ?
O2 Gd1 O6 99.11(9) 1_655 . ?
O2 Gd1 O1W 78.55(8) 1_655 . ?
O1 Gd1 O4 70.23(7) . 1_545 ?
O1 Gd1 O4 82.38(7) . 2_677 ?
O1 Gd1 O5 77.50(7) . 1_545 ?
O1 Gd1 C4 72.66(7) . 1_545 ?
O1 Gd1 O7 133.10(8) . 2_666 ?
O1 Gd1 O2 132.95(7) . 1_655 ?
O1 Gd1 O3 64.50(7) . . ?
O1 Gd1 O6 73.39(8) . . ?
O1 Gd1 O1W 139.87(7) . . ?
O3 Gd1 O4 124.41(7) . 1_545 ?
O3 Gd1 C4 136.70(7) . 1_545 ?
O6 Gd1 O4 125.75(8) . 1_545 ?
O6 Gd1 O5 83.74(8) . 1_545 ?
O6 Gd1 C4 105.18(9) . 1_545 ?
O6 Gd1 O3 68.97(8) . . ?
O6 Gd1 O1W 133.69(9) . . ?
O1W Gd1 O4 69.64(7) . 1_545 ?
O1W Gd1 O5 77.56(8) . 1_545 ?
O1W Gd1 C4 71.48(8) . 1_545 ?
O1W Gd1 O3 144.21(8) . . ?
C1 O1 Gd1 124.85(18) . . ?
C2 O3 Gd1 119.49(16) . . ?
C5 O6 Gd1 120.1(2) . . ?
O2 C1 O1 124.1(3) . . ?
O2 C1 C2 117.9(3) . . ?
O1 C1 C2 118.0(2) . . ?
O3 C2 C1 108.4(2) . . ?
O3 C2 C3 110.3(2) . . ?
C3 C2 C1 108.8(2) . . ?
O7 C5 O6 126.4(3) . . ?
O7 C5 C5 117.0(3) . 2_666 ?
O6 C5 C5 116.6(4) . 2_666 ?
C4 C3 C2 113.8(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
