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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1520881'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H22 Co N2 O6'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         517.38

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'
Co Co 0.3494 0.9721 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   10.337(2)
_cell_length_b                   15.507(3)
_cell_length_c                   27.383(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.84(3)
_cell_angle_gamma                90
_cell_volume                     4358.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9783
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      25.68
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.789
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  0.964

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker, 2008/1) was used for absorption correction. 
wR2(int) was 0.0927 before and 0.0685 after correction. The Ratio 
of minimum to maximum transmission is 0.8418. The λ/2 correction 
factor is 0.0015.
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_measurement_device       'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17440
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.025
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3980
_reflns_number_gt                2800
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3980
_refine_ls_number_parameters     161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.2431
_refine_ls_wR_factor_gt          0.2179
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_restrained_S_all      0.915
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.004

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
Co1 Co 0.5000 0.49256(4) 0.2500 0.0365(3) Uani 1 2 d S T P A 1
O1 O 0.6238(3) 0.49189(15) 0.19582(10) 0.0474(7) Uani 1 1 d . . . A 1
C14 C 0.5000 0.1726(4) 0.2500 0.0736(19) Uani 1 2 d S T P A 1
H14 H 0.5000 0.1127 0.2500 0.088 Uiso 1 2 calc R U P A 1
O2 O 0.8218(3) 0.48923(16) 0.23887(10) 0.0503(7) Uani 1 1 d . . . A 1
C13 C 0.5198(6) 0.2182(3) 0.2097(2) 0.0943(18) Uani 1 1 d . . . A 1
H13 H 0.5347 0.1895 0.1811 0.113 Uiso 1 1 calc R U . A 1
N1 N 0.5000 0.6327(2) 0.2500 0.0435(10) Uani 1 2 d S T P A 1
N2 N 0.5000 0.3519(3) 0.2500 0.0473(11) Uani 1 2 d S T P A 1
C11 C 0.5000 0.8117(4) 0.2500 0.0734(19) Uani 1 2 d S T P A 1
H11 H 0.5000 0.8717 0.2500 0.088 Uiso 1 2 calc R U P A 1
C10 C 0.6120(5) 0.7666(3) 0.2472(2) 0.0729(14) Uani 1 1 d . . . A 1
H10 H 0.6901 0.7955 0.2454 0.087 Uiso 1 1 calc R U . A 1
C2 C 0.8075(4) 0.4898(2) 0.15230(14) 0.0422(9) Uani 1 1 d . . . A 1
C7 C 0.9203(5) 0.4939(2) 0.06470(16) 0.0595(12) Uani 1 1 d . . . A 1
C6 C 0.9979(4) 0.4961(2) 0.10921(17) 0.0573(11) Uani 1 1 d . . . A 1
H6 H 1.0879 0.4999 0.1100 0.069 Uiso 1 1 calc R U . A 1
C1 C 0.7483(3) 0.48959(19) 0.19993(14) 0.0373(8) Uani 1 1 d . . . A 1
C4 C 0.9428(4) 0.4928(2) 0.15276(15) 0.0488(10) Uani 1 1 d . . . A 1
H4 H 0.9961 0.4926 0.1826 0.059 Uiso 1 1 calc R U . A 1
C12 C 0.5182(5) 0.3072(3) 0.21064(17) 0.0731(13) Uani 1 1 d . . . A 1
H12 H 0.5306 0.3370 0.1821 0.088 Uiso 1 1 calc R U . A 1
C8 C 0.9781(5) 0.4975(3) 0.0195(2) 0.0733(15) Uani 1 1 d . . . A 1
C9 C 0.6086(4) 0.6792(3) 0.24698(16) 0.0602(11) Uani 1 1 d . . . A 1
H9 H 0.6859 0.6496 0.2446 0.072 Uiso 1 1 calc R U . A 1
C3 C 0.7305(4) 0.4883(3) 0.10784(18) 0.0687(14) Uani 1 1 d . . . A 1
H3 H 0.6404 0.4858 0.1071 0.082 Uiso 1 1 calc R U . A 1
C5 C 0.7852(5) 0.4902(3) 0.06419(18) 0.0793(17) Uani 1 1 d . . . A 1
H5 H 0.7318 0.4891 0.0344 0.095 Uiso 1 1 calc R U . A 1
O1W O 0.3404(3) 0.48854(15) 0.19335(10) 0.0515(7) Uani 1 1 d . . . A 1
H1WA H 0.3311 0.5178 0.1754 0.077 Uiso 1 1 d R U . A 1
H1WB H 0.2739 0.4891 0.2168 0.077 Uiso 1 1 d R U . A 1


_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
Co1 O1 2.071(3) 2_655 ?
Co1 O1 2.071(3) . ?
Co1 O1W 2.126(3) . ?
Co1 O1W 2.126(3) 2_655 ?
Co1 N1 2.172(4) . ?
Co1 N2 2.181(4) . ?
O1 C1 1.279(4) . ?
C14 C13 1.346(6) . ?
C14 C13 1.346(6) 2_655 ?
C14 H14 0.9300 . ?
O2 C1 1.233(5) . ?
C13 C12 1.382(6) . ?
C13 H13 0.9300 . ?
N1 C9 1.345(4) . ?
N1 C9 1.345(4) 2_655 ?
N2 C12 1.313(5) . ?
N2 C12 1.313(5) 2_655 ?
C11 C10 1.363(5) . ?
C11 C10 1.363(5) 2_655 ?
C11 H11 0.9300 . ?
C10 C9 1.355(6) . ?
C10 H10 0.9300 . ?
C2 C4 1.397(5) . ?
C2 C3 1.373(6) . ?
C2 C1 1.506(5) . ?
C7 C6 1.377(7) . ?
C7 C5 1.396(7) . ?
C7 C8 1.439(6) . ?
C6 C4 1.382(6) . ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
C8 C8 1.209(10) 5_765 ?
C9 H9 0.9300 . ?
C3 C5 1.382(6) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
O1W H1WA 0.6671 . ?
O1W H1WB 0.9942 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 179.43(13) 2_655 . ?
O1 Co1 O1W 91.76(11) 2_655 . ?
O1 Co1 O1W 88.23(11) . . ?
O1 Co1 O1W 88.23(11) 2_655 2_655 ?
O1 Co1 O1W 91.76(11) . 2_655 ?
O1W Co1 O1W 176.64(13) . 2_655 ?
O1 Co1 N1 90.29(7) 2_655 . ?
O1 Co1 N1 90.29(7) . . ?
O1W Co1 N1 91.68(6) . . ?
O1W Co1 N1 91.68(6) 2_655 . ?
O1 Co1 N2 89.71(7) 2_655 . ?
O1 Co1 N2 89.71(7) . . ?
O1W Co1 N2 88.32(6) . . ?
O1W Co1 N2 88.32(6) 2_655 . ?
N1 Co1 N2 180.0 . . ?
C1 O1 Co1 129.6(3) . . ?
C13 C14 C13 116.7(6) . 2_655 ?
C13 C14 H14 121.6 . . ?
C13 C14 H14 121.6 2_655 . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 N1 C9 115.1(4) . 2_655 ?
C9 N1 Co1 122.4(2) . . ?
C9 N1 Co1 122.4(2) 2_655 . ?
C12 N2 C12 116.3(5) . 2_655 ?
C12 N2 Co1 121.8(2) . . ?
C12 N2 Co1 121.8(2) 2_655 . ?
C10 C11 C10 118.2(6) . 2_655 ?
C10 C11 H11 120.9 . . ?
C10 C11 H11 120.9 2_655 . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C4 C2 C3 118.8(3) . . ?
C4 C2 C1 120.1(4) . . ?
C3 C2 C1 121.0(3) . . ?
C6 C7 C5 119.1(4) . . ?
C6 C7 C8 120.2(5) . . ?
C5 C7 C8 120.7(5) . . ?
C7 C6 C4 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C4 C6 H6 119.8 . . ?
O2 C1 O1 125.9(3) . . ?
O2 C1 C2 118.4(3) . . ?
O1 C1 C2 115.6(3) . . ?
C2 C4 C6 120.5(4) . . ?
C2 C4 H4 119.7 . . ?
C6 C4 H4 119.7 . . ?
N2 C12 C13 123.1(4) . . ?
N2 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C8 C8 C7 177.1(8) 5_765 . ?
N1 C9 C10 123.9(4) . . ?
N1 C9 H9 118.1 . . ?
C10 C9 H9 118.1 . . ?
C5 C3 C2 120.8(4) . . ?
C5 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C5 C7 120.3(4) . . ?
C3 C5 H5 119.9 . . ?
C7 C5 H5 119.9 . . ?
Co1 O1W H1WA 123.3 . . ?
Co1 O1W H1WB 93.7 . . ?
H1WA O1W H1WB 114.8 . . ?

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
C13 C14 C13 C12 -0.6(4) 2_655 . . . ?
C10 C11 C10 C9 0.4(3) 2_655 . . . ?
C5 C7 C6 C4 1.4(6) . . . . ?
C8 C7 C6 C4 179.9(4) . . . . ?
Co1 O1 C1 O2 -1.8(5) . . . . ?
Co1 O1 C1 C2 179.96(19) . . . . ?
C4 C2 C1 O2 -2.4(4) . . . . ?
C3 C2 C1 O2 178.5(3) . . . . ?
C4 C2 C1 O1 176.0(3) . . . . ?
C3 C2 C1 O1 -3.1(5) . . . . ?
C3 C2 C4 C6 1.4(5) . . . . ?
C1 C2 C4 C6 -177.7(3) . . . . ?
C7 C6 C4 C2 -1.9(5) . . . . ?
C12 N2 C12 C13 -0.6(4) 2_655 . . . ?
Co1 N2 C12 C13 179.4(4) . . . . ?
C14 C13 C12 N2 1.2(8) . . . . ?
C9 N1 C9 C10 0.4(4) 2_655 . . . ?
Co1 N1 C9 C10 -179.6(4) . . . . ?
C11 C10 C9 N1 -0.8(7) . . . . ?
C4 C2 C3 C5 -0.4(6) . . . . ?
C1 C2 C3 C5 178.7(4) . . . . ?
C2 C3 C5 C7 0.0(7) . . . . ?
C6 C7 C5 C3 -0.4(7) . . . . ?
C8 C7 C5 C3 -178.9(4) . . . . ?

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.068


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'C 2/c'
_symmetry_int_tables_number      15
_chemical_absolute_configuration ?

_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1520882'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H19 Er O8 S'
_chemical_formula_weight         658.73

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.1941(5)
_cell_length_b                   16.2658(9)
_cell_length_c                   16.7088(9)
_cell_angle_alpha                78.246(2)
_cell_angle_beta                 87.041(2)
_cell_angle_gamma                84.491(2)
_cell_volume                     2169.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    287(2)
_cell_measurement_reflns_used    8619
_cell_measurement_theta_min      0.895
_cell_measurement_theta_max      0.937
_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_F_000             646
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    2.010
_shelx_estimated_absorpt_T_min   0.516
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5467
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. 
wR2(int) was 0.1278 before and 0.0522 after correction. The Ratio 
of minimum to maximum transmission is 0.7335. The λ/2 correction 
factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      287(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31069
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.491
_diffrn_reflns_theta_max         26.082
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8558
_reflns_number_gt                7164
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+2.3937P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8558
_refine_ls_number_parameters     327
_refine_ls_number_restraints     297
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.29114(2) 0.60132(2) 0.00654(2) 0.02437(7) Uani 1 1 d . . . . .
O1W O 0.2220(3) 0.48186(18) -0.03861(18) 0.0345(7) Uani 1 1 d . . . . .
H1W H 0.305748 0.455990 -0.052821 0.052 Uiso 1 1 calc R U . . .
O3 O 0.4275(3) 0.49641(19) 0.09377(17) 0.0360(7) Uani 1 1 d . . . . .
O2 O 0.5403(3) 0.65139(17) 0.03337(19) 0.0366(7) Uani 1 1 d . . . . .
O5 O -0.0628(3) 0.4493(2) 0.90313(17) 0.0364(7) Uani 1 1 d . . . . .
O4 O 0.5909(4) 0.37894(19) 0.12523(17) 0.0384(7) Uani 1 1 d . . . . .
O1 O 0.3580(3) 0.74930(18) -0.02542(19) 0.0374(7) Uani 1 1 d . . . . .
O6 O -0.1775(4) 0.34006(19) 0.88049(17) 0.0381(7) Uani 1 1 d . . . . .
O1D1 O 0.0685(4) 0.6582(2) -0.06687(19) 0.0437(8) Uani 1 1 d . . . A 1
C9 C 0.4949(5) 0.4370(3) 0.1446(2) 0.0277(8) Uani 1 1 d . . . . .
C24 C -0.0758(5) 0.3950(3) 0.8599(2) 0.0307(9) Uani 1 1 d . . . . .
C1 C 0.4971(5) 0.7276(3) 0.0027(3) 0.0303(9) Uani 1 1 d . . . . .
C10 C 0.4573(5) 0.4350(3) 0.2342(2) 0.0325(9) Uani 1 1 d . . . . .
C23 C 0.0257(5) 0.3975(3) 0.7822(2) 0.0373(10) Uani 1 1 d . . . . .
C2 C 0.6165(5) 0.7927(3) 0.0026(3) 0.0380(10) Uani 1 1 d . . . . .
C11 C 0.3850(6) 0.5046(3) 0.2607(3) 0.0470(12) Uani 1 1 d . . . . .
H11 H 0.362677 0.554634 0.223132 0.056 Uiso 1 1 calc R U . . .
C21 C 0.1202(6) 0.4639(4) 0.7531(3) 0.0549(14) Uani 1 1 d . . . . .
H21 H 0.128762 0.504499 0.784199 0.066 Uiso 1 1 calc R U . . .
C4 C 0.7692(6) 0.7694(3) 0.0348(4) 0.0581(15) Uani 1 1 d . . . . .
H4 H 0.795637 0.713246 0.058988 0.070 Uiso 1 1 calc R U . . .
C12 C 0.4918(7) 0.3612(3) 0.2909(3) 0.0540(14) Uani 1 1 d . . . . .
H12 H 0.542753 0.313796 0.273903 0.065 Uiso 1 1 calc R U . . .
C3 C 0.5754(7) 0.8759(3) -0.0298(4) 0.0663(17) Uani 1 1 d . . . . .
H3 H 0.472557 0.892606 -0.051645 0.080 Uiso 1 1 calc R U . . .
C18 C 0.1918(7) 0.4096(4) 0.6319(3) 0.0622(15) Uani 1 1 d . . . . .
C22 C 0.0191(8) 0.3359(4) 0.7378(3) 0.0645(16) Uani 1 1 d . . . . .
H22 H -0.041282 0.290136 0.757851 0.077 Uiso 1 1 calc R U . . .
C13 C 0.3452(7) 0.5014(4) 0.3421(3) 0.0610(15) Uani 1 1 d . . . . .
H13 H 0.297298 0.549376 0.359059 0.073 Uiso 1 1 calc R U . . .
C15 C 0.3754(7) 0.4280(4) 0.3986(3) 0.0580(14) Uani 1 1 d . . . . .
C19 C 0.2020(7) 0.4701(4) 0.6781(3) 0.0667(17) Uani 1 1 d . . . . .
H19 H 0.264268 0.515379 0.658593 0.080 Uiso 1 1 calc R U . . .
C7 C 0.8396(7) 0.9117(3) 0.0020(4) 0.0631(16) Uani 1 1 d . . . . .
C14 C 0.4505(8) 0.3580(4) 0.3723(3) 0.0712(18) Uani 1 1 d . . . . .
H14 H 0.473508 0.308181 0.410033 0.085 Uiso 1 1 calc R U . . .
C6 C 0.8816(6) 0.8251(3) 0.0323(4) 0.0669(18) Uani 1 1 d . . . . .
H6 H 0.986672 0.806635 0.050492 0.080 Uiso 1 1 calc R U . . .
C5 C 0.6859(8) 0.9356(3) -0.0304(5) 0.083(2) Uani 1 1 d . . . . .
H5 H 0.656659 0.991969 -0.052628 0.099 Uiso 1 1 calc R U . . .
C17 C 0.2681(8) 0.4167(4) 0.5515(3) 0.0731(18) Uani 1 1 d . . . . .
C20 C 0.1022(9) 0.3419(4) 0.6631(4) 0.082(2) Uani 1 1 d . . . . .
H20 H 0.097704 0.299717 0.633399 0.099 Uiso 1 1 calc R U . . .
C2D1 C -0.1640(9) 0.6827(6) -0.1689(5) 0.120(3) Uani 1 1 d . . . A 1
H00A H -0.190106 0.703437 -0.225162 0.180 Uiso 1 1 calc R U . A 1
H00B H -0.224112 0.717597 -0.135552 0.180 Uiso 1 1 calc R U . A 1
H00C H -0.193208 0.625837 -0.152154 0.180 Uiso 1 1 calc R U . A 1
C16 C 0.3220(8) 0.4221(5) 0.4833(3) 0.0755(19) Uani 1 1 d . . . . .
C8 C 0.9524(7) 0.9742(3) 0.0007(5) 0.0741(19) Uani 1 1 d . . . . .
C1D1 C 0.0596(17) 0.7920(6) -0.1774(6) 0.190(6) Uani 1 1 d . . . A 1
H01A H 0.168998 0.803551 -0.168020 0.284 Uiso 1 1 calc R U . A 1
H01B H -0.016528 0.817232 -0.141869 0.284 Uiso 1 1 calc R U . A 1
H01C H 0.033568 0.814992 -0.233277 0.284 Uiso 1 1 calc R U . A 1
S1D1 S 0.0469(2) 0.68502(13) -0.15751(9) 0.0767(5) Uani 1 1 d . . . A 1


_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
Er1 O3 2.252(3) . ?
Er1 O1D1 2.266(3) . ?
Er1 O4 2.332(3) 2_665 ?
Er1 O1W 2.349(3) . ?
Er1 O2 2.365(3) . ?
Er1 O6 2.392(3) 2_566 ?
Er1 O5 2.440(3) 2_566 ?
Er1 O1 2.465(3) . ?
Er1 C1 2.770(4) . ?
Er1 C24 2.779(4) 2_566 ?
O3 C9 1.253(5) . ?
O2 C1 1.266(5) . ?
O5 C24 1.264(5) . ?
O4 C9 1.254(5) . ?
O1 C1 1.247(5) . ?
O6 C24 1.264(5) . ?
O1D1 S1D1 1.503(3) . ?
C9 C10 1.507(5) . ?
C24 C23 1.501(5) . ?
C1 C2 1.509(5) . ?
C10 C11 1.370(6) . ?
C10 C12 1.384(6) . ?
C23 C22 1.369(7) . ?
C23 C21 1.382(7) . ?
C2 C3 1.367(6) . ?
C2 C4 1.376(7) . ?
C11 C13 1.373(6) . ?
C21 C19 1.380(6) . ?
C4 C6 1.347(7) . ?
C12 C14 1.377(6) . ?
C3 C5 1.388(7) . ?
C18 C20 1.380(9) . ?
C18 C19 1.380(8) . ?
C18 C17 1.440(6) . ?
C22 C20 1.380(7) . ?
C13 C15 1.373(8) . ?
C15 C14 1.382(8) . ?
C15 C16 1.447(6) . ?
C7 C5 1.385(8) . ?
C7 C6 1.412(7) . ?
C7 C8 1.435(7) . ?
C17 C16 1.190(7) . ?
C2D1 S1D1 1.753(7) . ?
C8 C8 1.194(10) 2_775 ?
C1D1 S1D1 1.716(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Er1 O1D1 152.20(11) . . ?
O3 Er1 O4 112.33(11) . 2_665 ?
O1D1 Er1 O4 80.02(11) . 2_665 ?
O3 Er1 O1W 78.36(10) . . ?
O1D1 Er1 O1W 80.27(11) . . ?
O4 Er1 O1W 77.98(10) 2_665 . ?
O3 Er1 O2 72.95(10) . . ?
O1D1 Er1 O2 134.73(11) . . ?
O4 Er1 O2 81.23(11) 2_665 . ?
O1W Er1 O2 134.54(9) . . ?
O3 Er1 O6 89.95(11) . 2_566 ?
O1D1 Er1 O6 89.84(11) . 2_566 ?
O4 Er1 O6 149.27(11) 2_665 2_566 ?
O1W Er1 O6 129.06(10) . 2_566 ?
O2 Er1 O6 85.81(10) . 2_566 ?
O3 Er1 O5 80.48(10) . 2_566 ?
O1D1 Er1 O5 76.99(11) . 2_566 ?
O4 Er1 O5 147.05(10) 2_665 2_566 ?
O1W Er1 O5 75.13(9) . 2_566 ?
O2 Er1 O5 131.57(10) . 2_566 ?
O6 Er1 O5 53.99(9) 2_566 2_566 ?
O3 Er1 O1 125.12(10) . . ?
O1D1 Er1 O1 81.51(11) . . ?
O4 Er1 O1 74.72(10) 2_665 . ?
O1W Er1 O1 149.34(11) . . ?
O2 Er1 O1 53.83(9) . . ?
O6 Er1 O1 75.13(10) 2_566 . ?
O5 Er1 O1 123.99(10) 2_566 . ?
O3 Er1 C1 99.36(12) . . ?
O1D1 Er1 C1 107.94(12) . . ?
O4 Er1 C1 76.07(11) 2_665 . ?
O1W Er1 C1 150.79(10) . . ?
O2 Er1 C1 27.09(11) . . ?
O6 Er1 C1 79.72(10) 2_566 . ?
O5 Er1 C1 133.67(10) 2_566 . ?
O1 Er1 C1 26.75(11) . . ?
O3 Er1 C24 83.47(11) . 2_566 ?
O1D1 Er1 C24 83.82(11) . 2_566 ?
O4 Er1 C24 163.61(11) 2_665 2_566 ?
O1W Er1 C24 102.07(11) . 2_566 ?
O2 Er1 C24 108.71(11) . 2_566 ?
O6 Er1 C24 26.99(11) 2_566 2_566 ?
O5 Er1 C24 27.05(11) 2_566 2_566 ?
O1 Er1 C24 100.23(11) . 2_566 ?
C1 Er1 C24 106.62(12) . 2_566 ?
C9 O3 Er1 176.4(3) . . ?
C1 O2 Er1 94.6(2) . . ?
C24 O5 Er1 91.6(2) . 2_566 ?
C9 O4 Er1 118.7(3) . 2_665 ?
C1 O1 Er1 90.4(2) . . ?
C24 O6 Er1 93.8(2) . 2_566 ?
S1D1 O1D1 Er1 131.39(19) . . ?
O3 C9 O4 123.8(4) . . ?
O3 C9 C10 118.1(4) . . ?
O4 C9 C10 118.1(4) . . ?
O5 C24 O6 120.4(3) . . ?
O5 C24 C23 119.9(4) . . ?
O6 C24 C23 119.7(4) . . ?
O5 C24 Er1 61.37(19) . 2_566 ?
O6 C24 Er1 59.17(19) . 2_566 ?
C23 C24 Er1 173.9(3) . 2_566 ?
O1 C1 O2 121.2(4) . . ?
O1 C1 C2 120.3(4) . . ?
O2 C1 C2 118.5(4) . . ?
O1 C1 Er1 62.9(2) . . ?
O2 C1 Er1 58.32(19) . . ?
C2 C1 Er1 176.8(3) . . ?
C11 C10 C12 119.0(4) . . ?
C11 C10 C9 121.1(4) . . ?
C12 C10 C9 119.9(4) . . ?
C22 C23 C21 119.6(4) . . ?
C22 C23 C24 120.0(4) . . ?
C21 C23 C24 120.3(4) . . ?
C3 C2 C4 118.8(4) . . ?
C3 C2 C1 120.7(4) . . ?
C4 C2 C1 120.5(4) . . ?
C10 C11 C13 120.8(5) . . ?
C19 C21 C23 120.4(5) . . ?
C6 C4 C2 122.1(5) . . ?
C14 C12 C10 120.0(5) . . ?
C2 C3 C5 120.6(5) . . ?
C20 C18 C19 118.8(5) . . ?
C20 C18 C17 119.6(6) . . ?
C19 C18 C17 121.6(6) . . ?
C23 C22 C20 120.0(5) . . ?
C11 C13 C15 120.7(5) . . ?
C13 C15 C14 118.7(4) . . ?
C13 C15 C16 121.1(5) . . ?
C14 C15 C16 120.2(6) . . ?
C21 C19 C18 120.3(5) . . ?
C5 C7 C6 118.0(4) . . ?
C5 C7 C8 119.7(5) . . ?
C6 C7 C8 122.3(5) . . ?
C12 C14 C15 120.7(5) . . ?
C4 C6 C7 119.9(5) . . ?
C7 C5 C3 120.4(5) . . ?
C16 C17 C18 176.0(7) . . ?
C22 C20 C18 121.0(6) . . ?
C17 C16 C15 175.8(7) . . ?
C8 C8 C7 179.3(10) 2_775 . ?
O1D1 S1D1 C1D1 104.5(4) . . ?
O1D1 S1D1 C2D1 104.0(3) . . ?
C1D1 S1D1 C2D1 99.7(5) . . ?

_refine_diff_density_max         1.924
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.100



####################################################################### 
# 
# 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_gdvini1
_database_code_depnum_ccdc_archive 'CCDC 1520880'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;

_audit_creation_date             2016-07-18T17:48:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C21 H23 Cd O6.25 S2.50'
_chemical_formula_weight         567.94

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.978(7)
_cell_length_b                   7.9043(16)
_cell_length_c                   19.738(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.77(3)
_cell_angle_gamma                90
_cell_volume                     4926.2(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4511
_cell_measurement_theta_min      3.537
_cell_measurement_theta_max      25.35
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            translucent
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             2296
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  0.7453

_exptl_absorpt_correction_T_min  0.6198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker, 2008/1) was used for absorption correction. 
wR2(int) was 0.0784 before and 0.0705 after correction. The Ratio 
of minimum to maximum transmission is 0.8992. The λ/2 correction 
factor is 0.0015.
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_number            78928
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.537
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_number_total             4511
_reflns_number_gt                3668
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+12.5685P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4511
_refine_ls_number_parameters     306
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.03
_refine_ls_wR_factor_ref         0.0674
_refine_ls_wR_factor_gt          0.062
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.068

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
O4 O 0.21867(7) 0.6367(4) 0.60810(13) 0.0543(7) Uani 1 d A 2
O3 O 0.20835(7) 0.6731(4) 0.49530(14) 0.0591(8) Uani 1 d A 2
Cd1 Cd 0.21606(2) 0.78759(3) 0.39417(2) 0.02917(8) Uani 1 d A 2
C2 C 0.14844(8) 0.6101(4) 0.53453(15) 0.0291(7) Uani 1 d A 2
C3 C 0.11950(9) 0.6394(5) 0.46934(17) 0.0376(8) Uani 1 d A 2
H3 H 0.1287 0.6805 0.4321 0.045 Uiso 1 calc A 2
C1 C 0.19493(9) 0.6441(4) 0.54635(17) 0.0318(7) Uani 1 d A 2
C5 C 0.07677(10) 0.6076(5) 0.45931(18) 0.0435(9) Uani 1 d A 2
H5 H 0.0575 0.6283 0.4154 0.052 Uiso 1 calc A 2
C7 C 0.06253(9) 0.5451(5) 0.51420(19) 0.0416(8) Uani 1 d A 2
C4 C 0.13452(10) 0.5473(5) 0.58928(17) 0.0401(8) Uani 1 d A 2
H4 H 0.1539 0.5276 0.6332 0.048 Uiso 1 calc A 2
C8 C 0.01823(10) 0.5125(5) 0.5043(2) 0.0506(10) Uani 1 d A 2
C6 C 0.09198(10) 0.5132(5) 0.57952(19) 0.0473(9) Uani 1 d A 2
H6 H 0.0831 0.4691 0.6165 0.057 Uiso 1 calc A 2
O2 O 0.18606(7) 0.8943(3) 0.27872(12) 0.0441(6) Uani 1 d A 2
O1 O 0.14219(8) 0.7593(3) 0.32508(13) 0.0540(7) Uani 1 d A 2
C9 C 0.14974(10) 0.8423(4) 0.27622(16) 0.0349(7) Uani 1 d A 2
C15 C 0.04749(11) 0.9505(5) 0.08955(19) 0.0498(10) Uani 1 d A 2
C10 C 0.11374(9) 0.8810(4) 0.21130(16) 0.0350(7) Uani 1 d A 2
C12 C 0.12077(11) 0.9777(5) 0.15717(17) 0.0430(8) Uani 1 d A 2
H12 H 0.1478 1.0193 0.1614 0.052 Uiso 1 calc A 2
C13 C 0.04052(11) 0.8555(5) 0.1442(2) 0.0540(10) Uani 1 d A 2
H13 H 0.0136 0.8137 0.1401 0.065 Uiso 1 calc A 2
C11 C 0.07322(10) 0.8221(5) 0.20490(19) 0.0466(9) Uani 1 d A 2
H11 H 0.0679 0.76 0.2415 0.056 Uiso 1 calc A 2
C16 C 0.01376(13) 0.9857(5) 0.0265(2) 0.0600(11) Uani 1 d A 2
C14 C 0.08797(12) 1.0130(5) 0.09689(18) 0.0501(10) Uani 1 d A 2
H14 H 0.0931 1.0788 0.0611 0.06 Uiso 1 calc A 2
O1D2 O 0.22526(9) 0.5179(3) 0.35928(14) 0.0671(8) Uani 1 d A 2
S1D2 S 0.20331(3) 0.45040(13) 0.28590(5) 0.0531(3) Uani 1 d A 2
C2D2 C 0.23300(15) 0.2688(5) 0.2760(2) 0.0662(12) Uani 1 d A 2
H2DA H 0.2207 0.2195 0.2302 0.099 Uiso 1 calc A 2
H2DB H 0.2617 0.3013 0.2804 0.099 Uiso 1 calc A 2
H2DC H 0.2327 0.1876 0.312 0.099 Uiso 1 calc A 2
C1D2 C 0.15716(14) 0.3445(6) 0.2934(3) 0.0791(14) Uani 1 d A 2
H1DA H 0.1418 0.2988 0.2482 0.119 Uiso 1 calc A 2
H1DB H 0.1653 0.2544 0.3272 0.119 Uiso 1 calc A 2
H1DC H 0.1395 0.4232 0.3088 0.119 Uiso 1 calc A 2
O1D3 O 0 0.5666(11) 0.25 0.130(5) Uani 0.5 d B .
S1D3 S 0.01692(16) 0.3985(8) 0.2646(5) 0.173(2) Uani 0.5 d . .
C1D3 C -0.0262(12) 0.284(5) 0.285(2) 0.29(3) Uani 0.5 d B 1
H1DG H -0.0382 0.3454 0.3166 0.441 Uiso 0.5 calc B 1
H1DH H -0.0006 0.2294 0.312 0.441 Uiso 0.5 calc B 1
H1DI H -0.046 0.2001 0.2602 0.441 Uiso 0.5 calc B 1
C2D3 C 0.0019(11) 0.291(5) 0.3149(13) 0.206(18) Uani 0.5 d C 2
H2DG H -0.0214 0.2379 0.3269 0.308 Uiso 0.5 calc C 2
H1D3 H 0.0157 0.3688 0.3515 0.308 Uiso 0.5 calc C 2
H2DH H 0.0217 0.2057 0.3102 0.308 Uiso 0.5 calc C 2
O1D1 O 0.19527(9) 1.0398(4) 0.42959(14) 0.0648(8) Uani 1 d . .
C1D1 C 0.12567(17) 1.1570(9) 0.4511(4) 0.108(3) Uani 0.902(2) d A 3
H1DD H 0.1112 1.1702 0.4866 0.163 Uiso 0.902(2) calc A 3
H1DE H 0.1304 1.2662 0.4335 0.163 Uiso 0.902(2) calc A 3
H1DF H 0.1087 1.0898 0.4129 0.163 Uiso 0.902(2) calc A 3
C2D1 C 0.2029(2) 1.2287(8) 0.5384(4) 0.128(3) Uani 0.902(2) d A 3
H2DD H 0.1922 1.251 0.5779 0.192 Uiso 0.902(2) calc A 3
H2DE H 0.2324 1.2002 0.5554 0.192 Uiso 0.902(2) calc A 3
H2DF H 0.1995 1.3275 0.509 0.192 Uiso 0.902(2) calc A 3
S1D1 S 0.17442(5) 1.05613(16) 0.48812(7) 0.0701(4) Uani 0.902(2) d A 3
C3D1 C 0.1251(6) 1.205(6) 0.424(3) 0.108(3) Uani 0.098(2) d A 4
H3DA H 0.1139 1.3047 0.44 0.163 Uiso 0.098(2) calc A 4
H3DB H 0.1176 1.206 0.3732 0.163 Uiso 0.098(2) calc A 4
H3DC H 0.1136 1.1064 0.4396 0.163 Uiso 0.098(2) calc A 4
C4D1 C 0.1847(19) 1.155(5) 0.5483(11) 0.128(3) Uani 0.098(2) d A 4
H4DA H 0.1763 1.2511 0.5705 0.192 Uiso 0.098(2) calc A 4
H4DB H 0.1665 1.0609 0.5496 0.192 Uiso 0.098(2) calc A 4
H4DC H 0.2134 1.125 0.573 0.192 Uiso 0.098(2) calc A 4
S2D1 S 0.1810(4) 1.2040(12) 0.4589(6) 0.0701(4) Uani 0.098(2) d A 4



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C1 1.245(4) . ?
O4 Cd1 2.247(2) 7_566 ?
O3 C1 1.233(4) . ?
O3 Cd1 2.272(2) . ?
Cd1 O4 2.247(2) 7_566 ?
Cd1 O1D1 2.282(3) . ?
Cd1 O1D2 2.288(3) . ?
Cd1 O2 2.363(2) . ?
Cd1 O1 2.435(2) . ?
Cd1 C9 2.730(3) . ?
C2 C3 1.383(4) . ?
C2 C4 1.383(4) . ?
C2 C1 1.507(4) . ?
C3 C5 1.388(4) . ?
C3 H3 0.93 . ?
C5 C7 1.390(5) . ?
C5 H5 0.93 . ?
C7 C6 1.395(5) . ?
C7 C8 1.440(4) . ?
C4 C6 1.386(4) . ?
C4 H4 0.93 . ?
C8 C8 1.182(6) 5_566 ?
C6 H6 0.93 . ?
O2 C9 1.254(4) . ?
O1 C9 1.250(4) . ?
C9 C10 1.506(4) . ?
C15 C13 1.386(5) . ?
C15 C14 1.391(5) . ?
C15 C16 1.436(5) . ?
C10 C11 1.386(4) . ?
C10 C12 1.387(5) . ?
C12 C14 1.386(4) . ?
C12 H12 0.93 . ?
C13 C11 1.387(5) . ?
C13 H13 0.93 . ?
C11 H11 0.93 . ?
C16 C16 1.193(7) 5_575 ?
C14 H14 0.93 . ?
O1D2 S1D2 1.517(3) . ?
S1D2 C2D2 1.780(4) . ?
S1D2 C1D2 1.780(4) . ?
C2D2 H2DA 0.96 . ?
C2D2 H2DB 0.96 . ?
C2D2 H2DC 0.96 . ?
C1D2 H1DA 0.96 . ?
C1D2 H1DB 0.96 . ?
C1D2 H1DC 0.96 . ?
O1D3 S1D3 1.438(9) 2 ?
O1D3 S1D3 1.438(9) . ?
S1D3 S1D3 1.098(11) 2 ?
S1D3 C2D3 1.73(3) 2 ?
S1D3 C1D3 1.83(2) . ?
C1D3 S1D3 1.43(4) 2 ?
C1D3 H1DG 0.96 . ?
C1D3 H1DH 0.96 . ?
C1D3 H1DI 0.96 . ?
C2D3 S1D3 1.73(3) 2 ?
C2D3 H2DG 0.96 . ?
C2D3 H1D3 0.96 . ?
C2D3 H2DH 0.96 . ?
O1D1 S1D1 1.511(3) . ?
O1D1 S2D1 1.549(8) . ?
C1D1 S1D1 1.754(5) . ?
C1D1 H1DD 0.96 . ?
C1D1 H1DE 0.96 . ?
C1D1 H1DF 0.96 . ?
C2D1 S1D1 1.786(5) . ?
C2D1 H2DD 0.96 . ?
C2D1 H2DE 0.96 . ?
C2D1 H2DF 0.96 . ?
C3D1 S2D1 1.772(10) . ?
C3D1 H3DA 0.96 . ?
C3D1 H3DB 0.96 . ?
C3D1 H3DC 0.96 . ?
C4D1 S2D1 1.776(10) . ?
C4D1 H4DA 0.96 . ?
C4D1 H4DB 0.96 . ?
C4D1 H4DC 0.96 . ?

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 O4 Cd1 107.6(2) . 7_566 ?
C1 O3 Cd1 161.7(2) . . ?
O4 Cd1 O3 118.32(9) 7_566 . ?
O4 Cd1 O1D1 98.50(11) 7_566 . ?
O3 Cd1 O1D1 87.66(10) . . ?
O4 Cd1 O1D2 91.78(11) 7_566 . ?
O3 Cd1 O1D2 87.21(11) . . ?
O1D1 Cd1 O1D2 169.72(11) . . ?
O4 Cd1 O2 91.29(9) 7_566 . ?
O3 Cd1 O2 150.21(8) . . ?
O1D1 Cd1 O2 84.51(10) . . ?
O1D2 Cd1 O2 95.59(9) . . ?
O4 Cd1 O1 145.36(9) 7_566 . ?
O3 Cd1 O1 96.20(9) . . ?
O1D1 Cd1 O1 84.91(10) . . ?
O1D2 Cd1 O1 86.79(10) . . ?
O2 Cd1 O1 54.53(8) . . ?
O4 Cd1 C9 118.49(10) 7_566 . ?
O3 Cd1 C9 123.18(10) . . ?
O1D1 Cd1 C9 83.41(10) . . ?
O1D2 Cd1 C9 91.96(9) . . ?
O2 Cd1 C9 27.30(9) . . ?
O1 Cd1 C9 27.24(9) . . ?
C3 C2 C4 119.5(3) . . ?
C3 C2 C1 120.8(3) . . ?
C4 C2 C1 119.7(3) . . ?
C2 C3 C5 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C5 C3 H3 119.9 . . ?
O3 C1 O4 122.4(3) . . ?
O3 C1 C2 119.7(3) . . ?
O4 C1 C2 117.9(3) . . ?
C3 C5 C7 120.7(3) . . ?
C3 C5 H5 119.6 . . ?
C7 C5 H5 119.6 . . ?
C5 C7 C6 118.9(3) . . ?
C5 C7 C8 121.0(3) . . ?
C6 C7 C8 120.1(3) . . ?
C2 C4 C6 120.8(3) . . ?
C2 C4 H4 119.6 . . ?
C6 C4 H4 119.6 . . ?
C8 C8 C7 179.2(6) 5_566 . ?
C4 C6 C7 120.0(3) . . ?
C4 C6 H6 120 . . ?
C7 C6 H6 120 . . ?
C9 O2 Cd1 92.88(19) . . ?
C9 O1 Cd1 89.65(19) . . ?
O1 C9 O2 122.9(3) . . ?
O1 C9 C10 118.6(3) . . ?
O2 C9 C10 118.5(3) . . ?
O1 C9 Cd1 63.11(16) . . ?
O2 C9 Cd1 59.82(16) . . ?
C10 C9 Cd1 177.4(2) . . ?
C13 C15 C14 118.7(3) . . ?
C13 C15 C16 121.2(4) . . ?
C14 C15 C16 120.1(4) . . ?
C11 C10 C12 119.1(3) . . ?
C11 C10 C9 120.8(3) . . ?
C12 C10 C9 120.1(3) . . ?
C14 C12 C10 120.6(3) . . ?
C14 C12 H12 119.7 . . ?
C10 C12 H12 119.7 . . ?
C15 C13 C11 120.9(3) . . ?
C15 C13 H13 119.6 . . ?
C11 C13 H13 119.6 . . ?
C10 C11 C13 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C13 C11 H11 119.9 . . ?
C16 C16 C15 178.8(7) 5_575 . ?
C12 C14 C15 120.4(3) . . ?
C12 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
S1D2 O1D2 Cd1 123.15(15) . . ?
O1D2 S1D2 C2D2 105.20(19) . . ?
O1D2 S1D2 C1D2 105.7(2) . . ?
C2D2 S1D2 C1D2 98.1(2) . . ?
S1D2 C2D2 H2DA 109.5 . . ?
S1D2 C2D2 H2DB 109.5 . . ?
H2DA C2D2 H2DB 109.5 . . ?
S1D2 C2D2 H2DC 109.5 . . ?
H2DA C2D2 H2DC 109.5 . . ?
H2DB C2D2 H2DC 109.5 . . ?
S1D2 C1D2 H1DA 109.5 . . ?
S1D2 C1D2 H1DB 109.5 . . ?
H1DA C1D2 H1DB 109.5 . . ?
S1D2 C1D2 H1DC 109.5 . . ?
H1DA C1D2 H1DC 109.5 . . ?
H1DB C1D2 H1DC 109.5 . . ?
S1D3 O1D3 S1D3 44.9(5) 2 . ?
S1D3 S1D3 O1D3 67.6(3) 2 . ?
S1D3 S1D3 C2D3 58.8(11) 2 2 ?
O1D3 S1D3 C2D3 104.9(11) . 2 ?
S1D3 S1D3 C1D3 51.5(16) 2 . ?
O1D3 S1D3 C1D3 102.7(15) . . ?
S1D3 C1D3 S1D3 36.9(7) 2 . ?
S1D3 C1D3 H1DG 109.5 2 . ?
S1D3 C1D3 H1DG 112.8 . . ?
S1D3 C1D3 H1DH 109.5 2 . ?
S1D3 C1D3 H1DH 74.2 . . ?
H1DG C1D3 H1DH 109.5 . . ?
S1D3 C1D3 H1DI 109.5 2 . ?
S1D3 C1D3 H1DI 133.3 . . ?
H1DG C1D3 H1DI 109.5 . . ?
H1DH C1D3 H1DI 109.5 . . ?
S1D3 C2D3 H2DG 109.5 2 . ?
S1D3 C2D3 H1D3 109.5 2 . ?
H2DG C2D3 H1D3 109.5 . . ?
S1D3 C2D3 H2DH 109.5 2 . ?
H2DG C2D3 H2DH 109.5 . . ?
H1D3 C2D3 H2DH 109.5 . . ?
S1D1 C1D1 H1DD 109.5 . . ?
S1D1 C1D1 H1DE 109.5 . . ?
H1DD C1D1 H1DE 109.5 . . ?
S1D1 C1D1 H1DF 109.5 . . ?
H1DD C1D1 H1DF 109.5 . . ?
H1DE C1D1 H1DF 109.5 . . ?
S1D1 C2D1 H2DD 109.5 . . ?
S1D1 C2D1 H2DE 109.5 . . ?
H2DD C2D1 H2DE 109.5 . . ?
S1D1 C2D1 H2DF 109.5 . . ?
H2DD C2D1 H2DF 109.5 . . ?
H2DE C2D1 H2DF 109.5 . . ?
O1D1 S1D1 C1D1 106.5(2) . . ?
O1D1 S1D1 C2D1 102.0(3) . . ?
C1D1 S1D1 C2D1 99.0(3) . . ?
S2D1 C3D1 H3DA 109.5 . . ?
S2D1 C3D1 H3DB 109.5 . . ?
H3DA C3D1 H3DB 109.5 . . ?
S2D1 C3D1 H3DC 109.5 . . ?
H3DA C3D1 H3DC 109.5 . . ?
H3DB C3D1 H3DC 109.5 . . ?
S2D1 C4D1 H4DA 109.5 . . ?
S2D1 C4D1 H4DB 109.5 . . ?
H4DA C4D1 H4DB 109.5 . . ?
S2D1 C4D1 H4DC 109.5 . . ?
H4DA C4D1 H4DC 109.5 . . ?
H4DB C4D1 H4DC 109.5 . . ?
O1D1 S2D1 C3D1 104.7(13) . . ?
O1D1 S2D1 C4D1 104.2(12) . . ?
C3D1 S2D1 C4D1 98.9(11) . . ?

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
C4 C2 C3 C5 0.7(5) . . . . ?
C1 C2 C3 C5 -179.9(3) . . . . ?
Cd1 O3 C1 O4 -130.3(7) . . . . ?
Cd1 O3 C1 C2 51.8(10) . . . . ?
Cd1 O4 C1 O3 6.2(4) 7_566 . . . ?
Cd1 O4 C1 C2 -176.0(2) 7_566 . . . ?
C3 C2 C1 O3 -11.3(5) . . . . ?
C4 C2 C1 O3 168.1(3) . . . . ?
C3 C2 C1 O4 170.8(3) . . . . ?
C4 C2 C1 O4 -9.8(5) . . . . ?
C2 C3 C5 C7 -0.4(6) . . . . ?
C3 C5 C7 C6 -0.6(6) . . . . ?
C3 C5 C7 C8 179.7(4) . . . . ?
C3 C2 C4 C6 0.1(5) . . . . ?
C1 C2 C4 C6 -179.3(3) . . . . ?
C2 C4 C6 C7 -1.2(6) . . . . ?
C5 C7 C6 C4 1.4(6) . . . . ?
C8 C7 C6 C4 -179.0(4) . . . . ?
Cd1 O1 C9 O2 2.5(3) . . . . ?
Cd1 O1 C9 C10 -177.8(3) . . . . ?
Cd1 O2 C9 O1 -2.6(4) . . . . ?
Cd1 O2 C9 C10 177.7(3) . . . . ?
O1 C9 C10 C11 -1.7(5) . . . . ?
O2 C9 C10 C11 178.0(3) . . . . ?
O1 C9 C10 C12 177.8(3) . . . . ?
O2 C9 C10 C12 -2.5(5) . . . . ?
C11 C10 C12 C14 -1.1(5) . . . . ?
C9 C10 C12 C14 179.5(3) . . . . ?
C14 C15 C13 C11 -0.4(6) . . . . ?
C16 C15 C13 C11 -180.0(4) . . . . ?
C12 C10 C11 C13 1.9(6) . . . . ?
C9 C10 C11 C13 -178.6(3) . . . . ?
C15 C13 C11 C10 -1.2(6) . . . . ?
C10 C12 C14 C15 -0.5(6) . . . . ?
C13 C15 C14 C12 1.3(6) . . . . ?
C16 C15 C14 C12 -179.2(4) . . . . ?
Cd1 O1D2 S1D2 C2D2 161.5(2) . . . . ?
Cd1 O1D2 S1D2 C1D2 -95.3(3) . . . . ?
S1D3 O1D3 S1D3 C2D3 46.4(13) 2 . . 2 ?
S1D3 O1D3 S1D3 C1D3 -38.4(15) 2 . . . ?
O1D3 S1D3 C1D3 S1D3 47.2(13) . . . 2 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2D2 H2DA O4 0.96 2.65 3.295(5) 125.1 6_565
C2D2 H2DB O2 0.96 2.46 3.308(5) 147.7 4_545
C1D2 H1DB O1D1 0.96 2.61 3.558(6) 171.8 1_545

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1520883'
_audit_update_record             
;
2017-03-09 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H32 Gd2 O16'
_chemical_formula_sum            'C48 H32 Gd2 O16'
_chemical_formula_weight         1179.23

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   35.067(3)
_cell_length_b                   24.035(3)
_cell_length_c                   26.081(3)
_cell_angle_alpha                90
_cell_angle_beta                 132.068(3)
_cell_angle_gamma                90
_cell_volume                     16319(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9783
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      25.68
_cell_measurement_wavelength     0.71073


_exptl_crystal_description       plate
_exptl_crystal_colour            transluscent
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.022
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.960
_exptl_crystal_F_000             4608
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker, 2008/1) was used for absorption correction. 
wR2(int) was 0.0927 before and 0.0685 after correction. The Ratio 
of minimum to maximum transmission is 0.8418. The λ/2 correction 
factor is 0.0015.
;

_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Bruker D8 Venture diffractometer'
_diffrn_detector                 'Photon 100 detector'
_diffrn_detector_type            'CMOS area detector'
_diffrn_radiation_probe          x-ray
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_reflns_number            57138
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.006
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             14827
_reflns_number_gt                9365
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1857P)²+1224.0374P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00200(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14827
_refine_ls_number_parameters     596
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.1879
_refine_ls_R_factor_gt           0.1425
_refine_ls_wR_factor_ref         0.4313
_refine_ls_wR_factor_gt          0.3835
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.050
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.40547(4) 0.23478(4) 0.39978(6) 0.0532(4) Uani 1 1 d . . . . .
Gd2 Gd 0.24023(4) 0.26517(4) 0.26238(5) 0.0515(4) Uani 1 1 d . . . . .
O1W1 O 0.4648(9) 0.2088(11) 0.5173(17) 0.214(19) Uani 1 1 d . . . . .
H111 H 0.480612 0.230228 0.553360 0.321 Uiso 1 1 d R U . . .
H112 H 0.473142 0.174698 0.534060 0.321 Uiso 1 1 d R U . . .
O1W2 O 0.4758(6) 0.2997(11) 0.4582(14) 0.165(13) Uani 1 1 d . . . . .
H121 H 0.499865 0.302374 0.502645 0.247 Uiso 1 1 d R U . . .
H122 H 0.481005 0.322494 0.439464 0.247 Uiso 1 1 d R U . . .
O1W3 O 0.1783(8) 0.2869(9) 0.1383(10) 0.164(13) Uani 1 1 d . . . . .
H131 H 0.168853 0.320082 0.121259 0.246 Uiso 1 1 d R U . . .
H132 H 0.163133 0.263802 0.105619 0.246 Uiso 1 1 d R U . . .
O1W4 O 0.1714(9) 0.1977(11) 0.214(2) 0.29(3) Uani 1 1 d . . . . .
H141 H 0.169477 0.176048 0.242688 0.439 Uiso 1 1 d R U . . .
H142 H 0.146207 0.190928 0.175848 0.439 Uiso 1 1 d R U . . .
O1 O 0.3572(8) 0.1769(7) 0.4092(10) 0.091(5) Uani 1 1 d . . . . .
O2 O 0.2728(8) 0.1917(6) 0.3402(10) 0.092(5) Uani 1 1 d . . . . .
O3 O 0.3432(8) -0.2025(7) 0.7859(8) 0.087(6) Uani 1 1 d . . . . .
O4 O 0.2551(8) -0.1992(6) 0.7144(8) 0.092(6) Uani 1 1 d . . . . .
O5 O 0.3728(7) 0.3103(7) 0.3270(9) 0.088(5) Uani 1 1 d . . . . .
O6 O 0.2858(7) 0.3186(6) 0.2450(8) 0.073(4) Uani 1 1 d . . . . .
O7 O 0.3863(6) 0.7043(6) -0.0487(8) 0.072(4) Uani 1 1 d . . . . .
O8 O 0.3032(7) 0.6955(7) -0.1332(8) 0.076(4) Uani 1 1 d . . . . .
O9 O 0.4409(6) 0.1438(6) 0.4066(8) 0.072(4) Uani 1 1 d . . . . .
O10 O 0.4530(8) 0.2108(9) 0.3670(14) 0.129(9) Uani 1 1 d . . . . .
O11 O 0.6967(6) -0.1494(6) 0.2488(8) 0.073(4) Uani 1 1 d . . . . .
O12 O 0.6991(8) -0.2160(7) 0.3125(13) 0.108(7) Uani 1 1 d . . . . .
C1 C 0.3124(12) 0.1656(9) 0.3845(14) 0.077(5) Uani 1 1 d . . . . .
C2 C 0.3108(10) 0.1208(10) 0.4231(13) 0.075(6) Uani 1 1 d . . . . .
C3 C 0.3019(13) -0.1493(11) 0.6879(15) 0.094(7) Uani 1 1 d . . . . .
C4 C 0.2674(11) 0.1145(11) 0.4133(16) 0.094(9) Uani 1 1 d . . . . .
H4 H 0.238981 0.137093 0.381757 0.113 Uiso 1 1 calc R U . . .
C5 C 0.3493(11) 0.0834(10) 0.4655(14) 0.082(7) Uani 1 1 d . . . . .
H5 H 0.379081 0.087444 0.472879 0.099 Uiso 1 1 calc R U . . .
C6 C 0.2656(12) 0.0747(12) 0.4504(18) 0.107(11) Uani 1 1 d . . . . .
H6 H 0.237229 0.074687 0.446425 0.129 Uiso 1 1 calc R U . . .
C7 C 0.3474(10) 0.0421(10) 0.4965(13) 0.074(6) Uani 1 1 d . . . . .
H7 H 0.373955 0.016279 0.521817 0.089 Uiso 1 1 calc R U . . .
C8 C 0.3020(12) 0.0364(11) 0.4912(17) 0.097(9) Uani 1 1 d . . . . .
C9 C 0.3030(11) -0.0045(9) 0.5302(13) 0.075(7) Uani 1 1 d . . . . .
C10 C 0.3002(13) -0.0384(10) 0.5607(16) 0.093(8) Uani 1 1 d . . . . .
C11 C 0.2535(15) -0.0917(13) 0.5833(17) 0.117(10) Uani 1 1 d . . . . .
H11 H 0.221991 -0.077777 0.543962 0.140 Uiso 1 1 calc R U . . .
C12 C 0.3444(15) -0.0978(11) 0.6580(19) 0.112(9) Uani 1 1 d . . . . .
H12 H 0.374809 -0.088997 0.668691 0.134 Uiso 1 1 calc R U . . .
C13 C 0.2979(14) -0.0773(11) 0.5984(17) 0.098(7) Uani 1 1 d . . . . .
C14 C 0.2561(14) -0.1268(12) 0.6267(15) 0.101(8) Uani 1 1 d . . . . .
H14 H 0.225498 -0.136607 0.615050 0.122 Uiso 1 1 calc R U . . .
C15 C 0.3450(15) -0.1323(13) 0.7023(19) 0.113(9) Uani 1 1 d . . . . .
H15 H 0.376590 -0.143885 0.743516 0.135 Uiso 1 1 calc R U . . .
C16 C 0.3022(11) -0.1878(9) 0.7344(11) 0.065(6) Uani 1 1 d . . . . .
C17 C 0.3310(10) 0.3316(9) 0.2713(13) 0.068(5) Uani 1 1 d . . . . .
C18 C 0.3368(11) 0.3703(10) 0.2338(14) 0.081(7) Uani 1 1 d . . . . .
C19 C 0.2928(13) 0.3925(12) 0.1730(16) 0.108(10) Uani 1 1 d . . . . .
H19 H 0.261010 0.382113 0.157613 0.130 Uiso 1 1 calc R U . . .
C20 C 0.3806(18) 0.388(2) 0.252(3) 0.23(3) Uani 1 1 d . . . . .
H20 H 0.410685 0.373848 0.293314 0.271 Uiso 1 1 calc R U . . .
C21 C 0.2948(15) 0.4317(15) 0.1328(17) 0.127(12) Uani 1 1 d . . . . .
H21 H 0.265506 0.450369 0.095466 0.152 Uiso 1 1 calc R U . . .
C22 C 0.3861(16) 0.4228(19) 0.219(2) 0.170(19) Uani 1 1 d . . . . .
H22 H 0.418042 0.435940 0.237075 0.204 Uiso 1 1 calc R U . . .
C23 C 0.3377(16) 0.4395(13) 0.150(2) 0.116(10) Uani 1 1 d . . . . .
C24 C 0.3483(16) 0.4825(13) 0.117(2) 0.130(13) Uani 1 1 d . . . . .
C25 C 0.3470(15) 0.5138(11) 0.0803(19) 0.111(11) Uani 1 1 d . . . . .
C26 C 0.3449(15) 0.5559(12) 0.0397(19) 0.097(10) Uani 1 1 d . . . . .
C27 C 0.3025(16) 0.5681(12) -0.025(2) 0.110(11) Uani 1 1 d . . . . .
H27 H 0.272513 0.548220 -0.046003 0.132 Uiso 1 1 calc R U . . .
C28 C 0.3908(15) 0.5832(13) 0.0684(17) 0.113(11) Uani 1 1 d . . . . .
H28 H 0.421102 0.573256 0.112198 0.136 Uiso 1 1 calc R U . . .
C29 C 0.3024(12) 0.6094(12) -0.0620(16) 0.093(7) Uani 1 1 d . . . . .
H29 H 0.271625 0.619511 -0.105157 0.111 Uiso 1 1 calc R U . . .
C30 C 0.3916(12) 0.6244(11) 0.0324(12) 0.084(6) Uani 1 1 d . . . . .
H30 H 0.421645 0.644504 0.053735 0.101 Uiso 1 1 calc R U . . .
C31 C 0.3477(10) 0.6362(9) -0.0356(11) 0.071(5) Uani 1 1 d . . . . .
C32 C 0.3480(9) 0.6805(9) -0.0721(10) 0.059(4) Uani 1 1 d . . . . .
C33 C 0.4613(12) 0.1654(12) 0.3848(18) 0.113(11) Uani 1 1 d . . . . .
C34 C 0.4831(12) 0.1202(14) 0.3687(17) 0.111(10) Uani 1 1 d . . . . .
C35 C 0.5058(15) 0.1385(15) 0.343(2) 0.136(14) Uani 1 1 d . . . . .
H35 H 0.503085 0.175927 0.331435 0.163 Uiso 1 1 calc R U . . .
C36 C 0.4863(9) 0.0669(11) 0.3814(11) 0.076(6) Uani 1 1 d . . . . .
H36 H 0.471644 0.054710 0.398633 0.091 Uiso 1 1 calc R U . . .
C37 C 0.5313(15) 0.1040(15) 0.333(2) 0.142(14) Uani 1 1 d . . . . .
H37 H 0.548890 0.118021 0.320426 0.170 Uiso 1 1 calc R U . . .
C38 C 0.5099(10) 0.0260(12) 0.3716(12) 0.088(8) Uani 1 1 d . . . . .
H38 H 0.512120 -0.011156 0.383385 0.105 Uiso 1 1 calc R U . . .
C39 C 0.5302(11) 0.0459(12) 0.3422(15) 0.097(9) Uani 1 1 d . . . . .
C40 C 0.5599(11) 0.0114(13) 0.3353(14) 0.101(10) Uani 1 1 d . . . . .
C41 C 0.5795(11) -0.0220(14) 0.3255(16) 0.114(11) Uani 1 1 d . . . . .
C42 C 0.6035(10) -0.0604(12) 0.3116(14) 0.088(8) Uani 1 1 d . . . . .
C43 C 0.6218(11) -0.1104(12) 0.3444(16) 0.097(10) Uani 1 1 d . . . . .
H43 H 0.615341 -0.122062 0.371997 0.117 Uiso 1 1 calc R U . . .
C44 C 0.6169(11) -0.0412(12) 0.2737(15) 0.092(9) Uani 1 1 d . . . . .
H44 H 0.609530 -0.004826 0.257324 0.110 Uiso 1 1 calc R U . . .
C45 C 0.6505(11) -0.1448(12) 0.3369(17) 0.103(10) Uani 1 1 d . . . . .
H45 H 0.663539 -0.178848 0.359397 0.123 Uiso 1 1 calc R U . . .
C46 C 0.6408(11) -0.0771(11) 0.2616(15) 0.093(9) Uani 1 1 d . . . . .
H46 H 0.644391 -0.067331 0.230513 0.111 Uiso 1 1 calc R U . . .
C47 C 0.6586(10) -0.1255(10) 0.2944(15) 0.079(7) Uani 1 1 d . . . . .
C48 C 0.6854(12) -0.1686(11) 0.2821(17) 0.095(9) Uani 1 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 2.301(14) . ?
Gd1 O1 2.326(17) . ?
Gd1 O3 2.344(17) 6 ?
Gd1 O1W1 2.36(4) . ?
Gd1 O7 2.369(14) 6_566 ?
Gd1 O10 2.399(19) . ?
Gd1 O1W2 2.41(2) . ?
Gd1 O9 2.463(13) . ?
Gd1 C33 2.79(2) . ?
Gd2 O8 2.263(16) 6_566 ?
Gd2 O4 2.286(14) 6 ?
Gd2 O6 2.320(14) . ?
Gd2 O2 2.331(15) . ?
Gd2 O11 2.439(13) 3_455 ?
Gd2 O1W4 2.44(3) . ?
Gd2 O1W3 2.458(18) . ?
Gd2 O12 2.553(15) 3_455 ?
Gd2 C48 2.80(2) 3_455 ?
O1W1 H111 0.8709 . ?
O1W1 H112 0.8807 . ?
O1W2 H121 0.8647 . ?
O1W2 H122 0.8329 . ?
O1W3 H131 0.8640 . ?
O1W3 H132 0.8425 . ?
O1W4 H141 0.9572 . ?
O1W4 H142 0.7832 . ?
O1 C1 1.27(3) . ?
O2 C1 1.23(3) . ?
O3 C16 1.19(3) . ?
O4 C16 1.39(3) . ?
O5 C17 1.29(3) . ?
O6 C17 1.27(3) . ?
O7 C32 1.19(2) . ?
O8 C32 1.34(3) . ?
O9 C33 1.28(3) . ?
O10 C33 1.14(3) . ?
O11 C48 1.26(3) . ?
O12 C48 1.28(3) . ?
C1 C2 1.50(3) . ?
C2 C5 1.36(3) . ?
C2 C4 1.37(3) . ?
C3 C15 1.35(4) . ?
C3 C14 1.41(4) . ?
C3 C16 1.52(3) . ?
C4 C6 1.39(3) . ?
C4 H4 0.9300 . ?
C5 C7 1.31(3) . ?
C5 H5 0.9300 . ?
C6 C8 1.34(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.51(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.40(3) . ?
C9 C10 1.19(3) . ?
C10 C13 1.40(3) . ?
C11 C14 1.37(3) . ?
C11 C13 1.37(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.39(4) . ?
C12 C15 1.41(3) . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C17 C18 1.46(2) . ?
C18 C20 1.33(4) . ?
C18 C19 1.38(4) . ?
C19 C21 1.45(3) . ?
C19 H19 0.9300 . ?
C20 C22 1.31(4) . ?
C20 H20 0.9300 . ?
C21 C23 1.26(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.48(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.55(4) . ?
C24 C25 1.19(3) . ?
C25 C26 1.43(3) . ?
C26 C27 1.34(5) . ?
C26 C28 1.40(5) . ?
C27 C29 1.38(3) . ?
C27 H27 0.9300 . ?
C28 C30 1.38(3) . ?
C28 H28 0.9300 . ?
C29 C31 1.40(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.39(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.43(3) . ?
C33 C34 1.54(3) . ?
C34 C36 1.31(4) . ?
C34 C35 1.42(4) . ?
C35 C37 1.36(3) . ?
C35 H35 0.9300 . ?
C36 C38 1.41(3) . ?
C36 H36 0.9300 . ?
C37 C39 1.42(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.43(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.43(3) . ?
C40 C41 1.19(3) . ?
C41 C42 1.45(3) . ?
C42 C43 1.36(3) . ?
C42 C44 1.43(3) . ?
C43 C45 1.42(3) . ?
C43 H43 0.9300 . ?
C44 C46 1.38(3) . ?
C44 H44 0.9300 . ?
C45 C47 1.39(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.33(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.57(3) . ?

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 O1 124.3(7) . . ?
O5 Gd1 O3 71.9(7) . 6 ?
O1 Gd1 O3 79.0(7) . 6 ?
O5 Gd1 O1W1 143.0(8) . . ?
O1 Gd1 O1W1 77.0(9) . . ?
O3 Gd1 O1W1 145.1(7) 6 . ?
O5 Gd1 O7 78.8(6) . 6_566 ?
O1 Gd1 O7 78.9(6) . 6_566 ?
O3 Gd1 O7 123.1(6) 6 6_566 ?
O1W1 Gd1 O7 76.4(6) . 6_566 ?
O5 Gd1 O10 88.7(5) . . ?
O1 Gd1 O10 128.5(7) . . ?
O3 Gd1 O10 75.5(8) 6 . ?
O1W1 Gd1 O10 100.4(9) . . ?
O7 Gd1 O10 151.6(8) 6_566 . ?
O5 Gd1 O1W2 75.2(8) . . ?
O1 Gd1 O1W2 146.0(9) . . ?
O3 Gd1 O1W2 134.9(9) 6 . ?
O1W1 Gd1 O1W2 73.2(10) . . ?
O7 Gd1 O1W2 78.4(8) 6_566 . ?
O10 Gd1 O1W2 73.8(10) . . ?
O5 Gd1 O9 135.2(5) . . ?
O1 Gd1 O9 80.1(5) . . ?
O3 Gd1 O9 78.2(6) 6 . ?
O1W1 Gd1 O9 73.0(6) . . ?
O7 Gd1 O9 146.0(5) 6_566 . ?
O10 Gd1 O9 51.3(5) . . ?
O1W2 Gd1 O9 106.1(7) . . ?
O5 Gd1 C33 111.4(6) . . ?
O1 Gd1 C33 106.6(8) . . ?
O3 Gd1 C33 76.7(9) 6 . ?
O1W1 Gd1 C33 86.1(8) . . ?
O7 Gd1 C33 160.2(9) 6_566 . ?
O10 Gd1 C33 24.0(6) . . ?
O1W2 Gd1 C33 87.7(10) . . ?
O9 Gd1 C33 27.4(6) . . ?
O8 Gd2 O4 123.5(7) 6_566 6 ?
O8 Gd2 O6 76.1(6) 6_566 . ?
O4 Gd2 O6 80.7(7) 6 . ?
O8 Gd2 O2 75.8(7) 6_566 . ?
O4 Gd2 O2 78.0(5) 6 . ?
O6 Gd2 O2 126.1(6) . . ?
O8 Gd2 O11 80.4(6) 6_566 3_455 ?
O4 Gd2 O11 148.7(5) 6 3_455 ?
O6 Gd2 O11 87.2(5) . 3_455 ?
O2 Gd2 O11 131.1(5) . 3_455 ?
O8 Gd2 O1W4 136.9(14) 6_566 . ?
O4 Gd2 O1W4 76.3(11) 6 . ?
O6 Gd2 O1W4 146.8(14) . . ?
O2 Gd2 O1W4 71.8(11) . . ?
O11 Gd2 O1W4 100.3(7) 3_455 . ?
O8 Gd2 O1W3 141.6(7) 6_566 . ?
O4 Gd2 O1W3 75.6(7) 6 . ?
O6 Gd2 O1W3 75.0(8) . . ?
O2 Gd2 O1W3 142.4(7) . . ?
O11 Gd2 O1W3 73.5(7) 3_455 . ?
O1W4 Gd2 O1W3 76.3(14) . . ?
O8 Gd2 O12 74.9(7) 6_566 3_455 ?
O4 Gd2 O12 144.8(7) 6 3_455 ?
O6 Gd2 O12 134.5(6) . 3_455 ?
O2 Gd2 O12 78.7(5) . 3_455 ?
O11 Gd2 O12 54.0(5) 3_455 3_455 ?
O1W4 Gd2 O12 71.5(13) . 3_455 ?
O1W3 Gd2 O12 109.5(9) . 3_455 ?
O8 Gd2 C48 77.2(8) 6_566 3_455 ?
O4 Gd2 C48 158.8(9) 6 3_455 ?
O6 Gd2 C48 111.7(7) . 3_455 ?
O2 Gd2 C48 105.5(7) . 3_455 ?
O11 Gd2 C48 26.7(6) 3_455 3_455 ?
O1W4 Gd2 C48 84.9(11) . 3_455 ?
O1W3 Gd2 C48 90.7(9) . 3_455 ?
O12 Gd2 C48 27.3(6) 3_455 3_455 ?
Gd1 O1W1 H111 127.9 . . ?
Gd1 O1W1 H112 126.9 . . ?
H111 O1W1 H112 104.8 . . ?
Gd1 O1W2 H121 124.2 . . ?
Gd1 O1W2 H122 126.1 . . ?
H121 O1W2 H122 109.7 . . ?
Gd2 O1W3 H131 124.7 . . ?
Gd2 O1W3 H132 126.4 . . ?
H131 O1W3 H132 108.9 . . ?
Gd2 O1W4 H141 121.3 . . ?
Gd2 O1W4 H142 133.0 . . ?
H141 O1W4 H142 105.3 . . ?
C1 O1 Gd1 144.9(16) . . ?
C1 O2 Gd2 142.4(16) . . ?
C16 O3 Gd1 157.8(16) . 6_556 ?
C16 O4 Gd2 125.6(15) . 6_556 ?
C17 O5 Gd1 143.4(16) . . ?
C17 O6 Gd2 143.3(13) . . ?
C32 O7 Gd1 131.3(14) . 6_565 ?
C32 O8 Gd2 165.3(13) . 6_565 ?
C33 O9 Gd1 90.6(13) . . ?
C33 O10 Gd1 97.5(15) . . ?
C48 O11 Gd2 92.7(13) . 3_545 ?
C48 O12 Gd2 87.0(13) . 3_545 ?
O2 C1 O1 127(2) . . ?
O2 C1 C2 118(2) . . ?
O1 C1 C2 114(2) . . ?
C5 C2 C4 117(2) . . ?
C5 C2 C1 124(2) . . ?
C4 C2 C1 119(2) . . ?
C15 C3 C14 114(2) . . ?
C15 C3 C16 124(3) . . ?
C14 C3 C16 122(3) . . ?
C2 C4 C6 120(2) . . ?
C2 C4 H4 119.8 . . ?
C6 C4 H4 119.8 . . ?
C7 C5 C2 124(2) . . ?
C7 C5 H5 117.8 . . ?
C2 C5 H5 117.8 . . ?
C8 C6 C4 124(2) . . ?
C8 C6 H6 117.8 . . ?
C4 C6 H6 117.8 . . ?
C5 C7 C8 120(2) . . ?
C5 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C8 C9 128(2) . . ?
C6 C8 C7 113(2) . . ?
C9 C8 C7 119(2) . . ?
C10 C9 C8 175(3) . . ?
C9 C10 C13 178(4) . . ?
C14 C11 C13 119(3) . . ?
C14 C11 H11 120.5 . . ?
C13 C11 H11 120.5 . . ?
C13 C12 C15 119(3) . . ?
C13 C12 H12 120.3 . . ?
C15 C12 H12 120.3 . . ?
C11 C13 C12 119(3) . . ?
C11 C13 C10 124(3) . . ?
C12 C13 C10 117(3) . . ?
C11 C14 C3 125(3) . . ?
C11 C14 H14 117.6 . . ?
C3 C14 H14 117.6 . . ?
C3 C15 C12 123(3) . . ?
C3 C15 H15 118.4 . . ?
C12 C15 H15 118.4 . . ?
O3 C16 O4 127.0(18) . . ?
O3 C16 C3 116(2) . . ?
O4 C16 C3 117(2) . . ?
O6 C17 O5 125.0(17) . . ?
O6 C17 C18 118(2) . . ?
O5 C17 C18 116(2) . . ?
C20 C18 C19 115(2) . . ?
C20 C18 C17 127(3) . . ?
C19 C18 C17 118(2) . . ?
C18 C19 C21 122(3) . . ?
C18 C19 H19 119.2 . . ?
C21 C19 H19 119.2 . . ?
C22 C20 C18 128(4) . . ?
C22 C20 H20 116.1 . . ?
C18 C20 H20 116.1 . . ?
C23 C21 C19 118(3) . . ?
C23 C21 H21 121.2 . . ?
C19 C21 H21 121.2 . . ?
C20 C22 C23 115(4) . . ?
C20 C22 H22 122.7 . . ?
C23 C22 H22 122.7 . . ?
C21 C23 C22 121(3) . . ?
C21 C23 C24 125(3) . . ?
C22 C23 C24 110(3) . . ?
C25 C24 C23 168(5) . . ?
C24 C25 C26 174(3) . . ?
C27 C26 C28 118(3) . . ?
C27 C26 C25 124(3) . . ?
C28 C26 C25 118(3) . . ?
C26 C27 C29 121(3) . . ?
C26 C27 H27 119.3 . . ?
C29 C27 H27 119.3 . . ?
C30 C28 C26 121(3) . . ?
C30 C28 H28 119.6 . . ?
C26 C28 H28 119.6 . . ?
C27 C29 C31 121(3) . . ?
C27 C29 H29 119.4 . . ?
C31 C29 H29 119.4 . . ?
C28 C30 C31 120(3) . . ?
C28 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C29 117(2) . . ?
C30 C31 C32 120(2) . . ?
C29 C31 C32 122(2) . . ?
O7 C32 O8 120.3(18) . . ?
O7 C32 C31 122(2) . . ?
O8 C32 C31 118(2) . . ?
O10 C33 O9 120(2) . . ?
O10 C33 C34 127(2) . . ?
O9 C33 C34 111(2) . . ?
O10 C33 Gd1 58.5(13) . . ?
O9 C33 Gd1 62.0(10) . . ?
C34 C33 Gd1 169(3) . . ?
C36 C34 C35 116(2) . . ?
C36 C34 C33 127(2) . . ?
C35 C34 C33 117(3) . . ?
C37 C35 C34 123(3) . . ?
C37 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?
C34 C36 C38 127(2) . . ?
C34 C36 H36 116.6 . . ?
C38 C36 H36 116.6 . . ?
C35 C37 C39 118(3) . . ?
C35 C37 H37 121.1 . . ?
C39 C37 H37 121.1 . . ?
C36 C38 C39 115(2) . . ?
C36 C38 H38 122.5 . . ?
C39 C38 H38 122.5 . . ?
C37 C39 C38 120(2) . . ?
C37 C39 C40 116(2) . . ?
C38 C39 C40 122(2) . . ?
C41 C40 C39 172(4) . . ?
C40 C41 C42 177(3) . . ?
C43 C42 C44 119.1(19) . . ?
C43 C42 C41 121(2) . . ?
C44 C42 C41 119(2) . . ?
C42 C43 C45 121(2) . . ?
C42 C43 H43 119.7 . . ?
C45 C43 H43 119.7 . . ?
C46 C44 C42 119(2) . . ?
C46 C44 H44 120.4 . . ?
C42 C44 H44 120.4 . . ?
C47 C45 C43 117(2) . . ?
C47 C45 H45 121.3 . . ?
C43 C45 H45 121.3 . . ?
C47 C46 C44 120(2) . . ?
C47 C46 H46 120.1 . . ?
C44 C46 H46 120.1 . . ?
C46 C47 C45 123(2) . . ?
C46 C47 C48 122(2) . . ?
C45 C47 C48 114(2) . . ?
O11 C48 O12 126(2) . . ?
O11 C48 C47 114(2) . . ?
O12 C48 C47 119(2) . . ?
O11 C48 Gd2 60.6(10) . 3_545 ?
O12 C48 Gd2 65.7(11) . 3_545 ?
C47 C48 Gd2 173.1(19) . 3_545 ?

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
Gd2 O2 C1 O1 8(4) . . . . ?
Gd2 O2 C1 C2 176.8(17) . . . . ?
Gd1 O1 C1 O2 -7(4) . . . . ?
Gd1 O1 C1 C2 -176.2(17) . . . . ?
O2 C1 C2 C5 169(3) . . . . ?
O1 C1 C2 C5 -20(4) . . . . ?
O2 C1 C2 C4 -7(4) . . . . ?
O1 C1 C2 C4 164(2) . . . . ?
C5 C2 C4 C6 6(5) . . . . ?
C1 C2 C4 C6 -178(3) . . . . ?
C4 C2 C5 C7 1(4) . . . . ?
C1 C2 C5 C7 -176(3) . . . . ?
C2 C4 C6 C8 -8(6) . . . . ?
C2 C5 C7 C8 -5(4) . . . . ?
C4 C6 C8 C9 180(3) . . . . ?
C4 C6 C8 C7 3(5) . . . . ?
C5 C7 C8 C6 3(4) . . . . ?
C5 C7 C8 C9 -174(3) . . . . ?
C14 C11 C13 C12 -1(5) . . . . ?
C14 C11 C13 C10 -175(3) . . . . ?
C15 C12 C13 C11 -1(5) . . . . ?
C15 C12 C13 C10 173(3) . . . . ?
C13 C11 C14 C3 1(5) . . . . ?
C15 C3 C14 C11 1(5) . . . . ?
C16 C3 C14 C11 179(3) . . . . ?
C14 C3 C15 C12 -4(5) . . . . ?
C16 C3 C15 C12 178(3) . . . . ?
C13 C12 C15 C3 4(5) . . . . ?
Gd1 O3 C16 O4 -21(6) 6_556 . . . ?
Gd1 O3 C16 C3 155(3) 6_556 . . . ?
Gd2 O4 C16 O3 -14(3) 6_556 . . . ?
Gd2 O4 C16 C3 169.9(15) 6_556 . . . ?
C15 C3 C16 O3 1(4) . . . . ?
C14 C3 C16 O3 -177(3) . . . . ?
C15 C3 C16 O4 177(3) . . . . ?
C14 C3 C16 O4 -1(4) . . . . ?
Gd2 O6 C17 O5 4(4) . . . . ?
Gd2 O6 C17 C18 179.5(17) . . . . ?
Gd1 O5 C17 O6 21(4) . . . . ?
Gd1 O5 C17 C18 -154.7(19) . . . . ?
O6 C17 C18 C20 -179(4) . . . . ?
O5 C17 C18 C20 -3(5) . . . . ?
O6 C17 C18 C19 3(4) . . . . ?
O5 C17 C18 C19 178(3) . . . . ?
C20 C18 C19 C21 1(5) . . . . ?
C17 C18 C19 C21 179(3) . . . . ?
C19 C18 C20 C22 -1(8) . . . . ?
C17 C18 C20 C22 -180(5) . . . . ?
C18 C19 C21 C23 9(6) . . . . ?
C18 C20 C22 C23 -6(9) . . . . ?
C19 C21 C23 C22 -17(6) . . . . ?
C19 C21 C23 C24 -176(3) . . . . ?
C20 C22 C23 C21 16(7) . . . . ?
C20 C22 C23 C24 178(4) . . . . ?
C21 C23 C24 C25 -28(17) . . . . ?
C22 C23 C24 C25 171(14) . . . . ?
C28 C26 C27 C29 -5(5) . . . . ?
C25 C26 C27 C29 179(3) . . . . ?
C27 C26 C28 C30 5(5) . . . . ?
C25 C26 C28 C30 -180(3) . . . . ?
C26 C27 C29 C31 7(4) . . . . ?
C26 C28 C30 C31 -6(4) . . . . ?
C28 C30 C31 C29 7(4) . . . . ?
C28 C30 C31 C32 178(2) . . . . ?
C27 C29 C31 C30 -8(4) . . . . ?
C27 C29 C31 C32 -178(2) . . . . ?
Gd1 O7 C32 O8 -16(3) 6_565 . . . ?
Gd1 O7 C32 C31 166.1(15) 6_565 . . . ?
Gd2 O8 C32 O7 9(7) 6_565 . . . ?
Gd2 O8 C32 C31 -173(5) 6_565 . . . ?
C30 C31 C32 O7 8(3) . . . . ?
C29 C31 C32 O7 178(2) . . . . ?
C30 C31 C32 O8 -170(2) . . . . ?
C29 C31 C32 O8 0(3) . . . . ?
Gd1 O10 C33 O9 6(4) . . . . ?
Gd1 O10 C33 C34 169(3) . . . . ?
Gd1 O9 C33 O10 -6(4) . . . . ?
Gd1 O9 C33 C34 -171(3) . . . . ?
O10 C33 C34 C36 -171(4) . . . . ?
O9 C33 C34 C36 -7(5) . . . . ?
Gd1 C33 C34 C36 -55(11) . . . . ?
O10 C33 C34 C35 15(6) . . . . ?
O9 C33 C34 C35 179(3) . . . . ?
Gd1 C33 C34 C35 131(8) . . . . ?
C36 C34 C35 C37 -2(6) . . . . ?
C33 C34 C35 C37 173(4) . . . . ?
C35 C34 C36 C38 0(5) . . . . ?
C33 C34 C36 C38 -175(3) . . . . ?
C34 C35 C37 C39 7(7) . . . . ?
C34 C36 C38 C39 -3(5) . . . . ?
C35 C37 C39 C38 -10(6) . . . . ?
C35 C37 C39 C40 -177(3) . . . . ?
C36 C38 C39 C37 8(5) . . . . ?
C36 C38 C39 C40 173(3) . . . . ?
C44 C42 C43 C45 -5(5) . . . . ?
C41 C42 C43 C45 -172(3) . . . . ?
C43 C42 C44 C46 11(5) . . . . ?
C41 C42 C44 C46 178(3) . . . . ?
C42 C43 C45 C47 -1(5) . . . . ?
C42 C44 C46 C47 -11(5) . . . . ?
C44 C46 C47 C45 6(5) . . . . ?
C44 C46 C47 C48 179(3) . . . . ?
C43 C45 C47 C46 0(5) . . . . ?
C43 C45 C47 C48 -173(3) . . . . ?
Gd2 O11 C48 O12 4(4) 3_545 . . . ?
Gd2 O11 C48 C47 175(2) 3_545 . . . ?
Gd2 O12 C48 O11 -4(4) 3_545 . . . ?
Gd2 O12 C48 C47 -175(3) 3_545 . . . ?
C46 C47 C48 O11 12(5) . . . . ?
C45 C47 C48 O11 -174(3) . . . . ?
C46 C47 C48 O12 -176(3) . . . . ?
C45 C47 C48 O12 -2(4) . . . . ?

_refine_diff_density_max         6.437
_refine_diff_density_min         -3.646
_refine_diff_density_rms         0.273



