# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 1913124'
loop_
_audit_author_name
_audit_author_address
'Carole Daiguebonne'
;INSA Rennes
France
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;

_audit_creation_date             2020-09-09T14:59:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_sum            'C16 H17 O14 Tb'
_chemical_formula_weight         592.21

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4609(8)
_cell_length_b                   10.3877(9)
_cell_length_c                   11.0504(8)
_cell_angle_alpha                115.254(3)
_cell_angle_beta                 107.794(3)
_cell_angle_gamma                90.967(3)
_cell_volume                     921.44(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9043
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.52
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580

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

_exptl_absorpt_coefficient_mu    3.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.5312
_exptl_absorpt_correction_T_max  0.7456

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.5312  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      0.00829
_diffrn_orient_matrix_ub_12      -0.103494
_diffrn_orient_matrix_ub_13      -0.025263
_diffrn_orient_matrix_ub_21      0.105369
_diffrn_orient_matrix_ub_22      0.030294
_diffrn_orient_matrix_ub_23      0.069789
_diffrn_orient_matrix_ub_31      -0.039024
_diffrn_orient_matrix_ub_32      0.00648
_diffrn_orient_matrix_ub_33      0.076572
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_number            4237
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.172
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             4237
_reflns_number_gt                4057
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_secondary   'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2017/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0023P)²+2.5880P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4237
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0562
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.933
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.129

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
Tb Tb -0.1723 4.1537 '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_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
Tb1 Tb 0.42123(2) 0.56120(2) 0.67932(2) 0.00885(5) Uani 1 1 d . . . . .
O1 O -0.1902(3) -0.1258(3) 0.7638(3) 0.0236(5) Uani 1 1 d . . . . .
H1A H -0.20294 -0.18596 0.793253 0.035 Uiso 1 1 calc R U . . .
O2 O 0.0506(3) -0.1188(3) 0.8788(3) 0.0252(6) Uani 1 1 d . . . . .
O3 O 0.0441(3) 0.3178(3) 0.5029(3) 0.0189(5) Uani 1 1 d . . . . .
O4 O 0.2639(2) 0.3897(2) 0.6819(3) 0.0161(5) Uani 1 1 d . . . . .
O5 O 0.5921(2) 0.4716(2) 0.8304(2) 0.0161(5) Uani 1 1 d . . . . .
O6 O 0.7047(2) 0.6224(2) 0.7834(2) 0.0123(4) Uani 1 1 d . . . . .
O7 O 0.5028(2) 0.6356(2) 0.4853(3) 0.0159(5) Uani 1 1 d . . . . .
O8 O 0.4702(3) 0.7855(3) 0.6831(3) 0.0198(5) Uani 1 1 d . . . . .
O9 O 0.3214(3) 0.2865(3) 0.8558(3) 0.0355(7) Uani 1 1 d . . . . .
O10 O 0.7487(6) 0.3418(7) 0.9659(7) 0.0354(14) Uani 0.5 1 d . . P . .
O11 O 0.4704(9) 1.0479(6) 0.7536(7) 0.0439(18) Uani 0.5 1 d . . P . .
O12 O 0.4654(3) 0.7224(3) 0.9213(3) 0.0266(6) Uani 1 1 d . . . . .
O13 O 0.2032(3) 0.6776(3) 0.7055(3) 0.0213(5) Uani 1 1 d . . . . .
O14 O 0.2200(2) 0.4868(2) 0.4586(2) 0.0134(4) Uani 1 1 d . . . . .
C1 C -0.1115(4) 0.0522(4) 0.6536(4) 0.0217(7) Uani 1 1 d . . . . .
H1 H -0.212461 0.002573 0.611918 0.026 Uiso 1 1 calc R U . . .
C2 C -0.0667(4) 0.1458(4) 0.6076(4) 0.0204(7) Uani 1 1 d . . . . .
H2 H -0.136848 0.157127 0.531846 0.024 Uiso 1 1 calc R U . . .
C3 C 0.0793(3) 0.2235(3) 0.6704(3) 0.0123(6) Uani 1 1 d . . . . .
C4 C 0.1802(4) 0.2068(4) 0.7837(4) 0.0167(6) Uani 1 1 d . . . . .
C5 C 0.1390(4) 0.1087(4) 0.8261(4) 0.0189(7) Uani 1 1 d . . . . .
H5 H 0.210304 0.094194 0.899 0.023 Uiso 1 1 calc R U . . .
C6 C -0.0072(4) 0.0314(3) 0.7617(3) 0.0145(6) Uani 1 1 d . . . . .
C7 C -0.0440(4) -0.0768(3) 0.8077(3) 0.0158(6) Uani 1 1 d . . . . .
C8 C 0.1286(3) 0.3167(3) 0.6131(3) 0.0127(6) Uani 1 1 d . . . . .
C9 C 0.8609(4) 0.5182(3) 0.9230(3) 0.0134(6) Uani 1 1 d . . . . .
C10 C 0.9933(4) 0.5964(4) 0.9420(4) 0.0174(6) Uani 1 1 d . . . . .
H10 H 0.988855 0.661934 0.902298 0.021 Uiso 1 1 calc R U . . .
C11 C 0.8670(4) 0.4209(4) 0.9809(4) 0.0179(7) Uani 1 1 d . . . . .
C12 C 0.7125(3) 0.5384(3) 0.8421(3) 0.0123(6) Uani 1 1 d . . . . .
C13 C 0.4933(3) 0.8843(3) 0.5312(3) 0.0116(6) Uani 1 1 d . . . . .
C14 C 0.5083(4) 0.8633(3) 0.4035(4) 0.0176(6) Uani 1 1 d . . . . .
H14 H 0.513936 0.769539 0.337508 0.021 Uiso 1 1 calc R U . . .
C15 C 0.4848(4) 1.0219(3) 0.6292(4) 0.0181(7) Uani 1 1 d . . . . .
C16 C 0.4895(3) 0.7610(3) 0.5676(4) 0.0128(6) Uani 1 1 d . . . . .
OW1 O 0.3666(6) 0.9709(6) 0.0287(6) 0.0849(15) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
Tb1 O4 2.318(2) . ?
Tb1 O8 2.349(2) . ?
Tb1 O12 2.366(3) . ?
Tb1 O14 2.382(2) . ?
Tb1 O7 2.384(2) 2_666 ?
Tb1 O13 2.440(2) . ?
Tb1 O5 2.448(2) . ?
Tb1 O6 2.520(2) . ?
Tb1 O7 2.862(2) . ?
Tb1 C12 2.871(3) . ?
Tb1 C16 2.980(3) . ?
O1 C7 1.328(4) . ?
O1 H1A 0.84 . ?
O2 C7 1.218(4) . ?
O3 C8 1.241(4) . ?
O4 C8 1.293(4) . ?
O5 C12 1.266(4) . ?
O6 C12 1.282(4) . ?
O7 C16 1.267(4) . ?
O8 C16 1.262(4) . ?
O9 C4 1.361(4) . ?
O10 C11 1.301(6) . ?
O11 C15 1.335(7) . ?
C1 C2 1.386(5) . ?
C1 C6 1.398(5) . ?
C1 H1 0.95 . ?
C2 C3 1.392(4) . ?
C2 H2 0.95 . ?
C3 C4 1.403(4) . ?
C3 C8 1.499(4) . ?
C4 C5 1.384(5) . ?
C5 C6 1.392(5) . ?
C5 H5 0.95 . ?
C6 C7 1.493(4) . ?
C9 C10 1.390(4) . ?
C9 C11 1.403(4) . ?
C9 C12 1.489(4) . ?
C10 C11 1.398(4) 2_767 ?
C10 H10 0.95 . ?
C13 C14 1.386(5) . ?
C13 C15 1.400(4) . ?
C13 C16 1.499(4) . ?
C14 C15 1.390(4) 2_676 ?
C14 H14 0.95 . ?

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
O4 Tb1 O8 150.78(9) . . ?
O4 Tb1 O12 92.61(10) . . ?
O8 Tb1 O12 78.53(9) . . ?
O4 Tb1 O14 78.23(8) . . ?
O8 Tb1 O14 88.93(8) . . ?
O12 Tb1 O14 136.09(8) . . ?
O4 Tb1 O7 86.92(8) . 2_666 ?
O8 Tb1 O7 115.65(8) . 2_666 ?
O12 Tb1 O7 146.73(8) . 2_666 ?
O14 Tb1 O7 76.31(8) . 2_666 ?
O4 Tb1 O13 77.25(9) . . ?
O8 Tb1 O13 73.56(9) . . ?
O12 Tb1 O13 69.22(8) . . ?
O14 Tb1 O13 66.87(8) . . ?
O7 Tb1 O13 142.07(8) 2_666 . ?
O4 Tb1 O5 76.23(8) . . ?
O8 Tb1 O5 125.11(8) . . ?
O12 Tb1 O5 71.10(8) . . ?
O14 Tb1 O5 143.38(8) . . ?
O7 Tb1 O5 76.52(8) 2_666 . ?
O13 Tb1 O5 130.51(8) . . ?
O4 Tb1 O6 128.39(7) . . ?
O8 Tb1 O6 77.22(8) . . ?
O12 Tb1 O6 77.45(8) . . ?
O14 Tb1 O6 140.58(7) . . ?
O7 Tb1 O6 76.95(7) 2_666 . ?
O13 Tb1 O6 139.10(8) . . ?
O5 Tb1 O6 52.49(7) . . ?
O4 Tb1 O7 141.14(7) . . ?
O8 Tb1 O7 48.61(7) . . ?
O12 Tb1 O7 124.63(9) . . ?
O14 Tb1 O7 67.37(7) . . ?
O7 Tb1 O7 68.29(8) 2_666 . ?
O13 Tb1 O7 103.88(7) . . ?
O5 Tb1 O7 122.80(7) . . ?
O6 Tb1 O7 76.06(7) . . ?
O4 Tb1 C12 102.02(8) . . ?
O8 Tb1 C12 101.82(9) . . ?
O12 Tb1 C12 72.95(9) . . ?
O14 Tb1 C12 150.88(8) . . ?
O7 Tb1 C12 74.64(8) 2_666 . ?
O13 Tb1 C12 142.06(8) . . ?
O5 Tb1 C12 26.00(8) . . ?
O6 Tb1 C12 26.50(8) . . ?
O7 Tb1 C12 99.63(8) . . ?
O4 Tb1 C16 153.04(8) . . ?
O8 Tb1 C16 23.84(9) . . ?
O12 Tb1 C16 101.81(10) . . ?
O14 Tb1 C16 75.58(8) . . ?
O7 Tb1 C16 92.99(8) 2_666 . ?
O13 Tb1 C16 86.65(9) . . ?
O5 Tb1 C16 129.94(8) . . ?
O6 Tb1 C16 77.46(7) . . ?
O7 Tb1 C16 24.95(8) . . ?
C12 Tb1 C16 103.94(9) . . ?
C7 O1 H1A 109.5 . . ?
C8 O4 Tb1 139.3(2) . . ?
C12 O5 Tb1 95.99(18) . . ?
C12 O6 Tb1 92.21(18) . . ?
C16 O7 Tb1 163.4(2) . 2_666 ?
C16 O7 Tb1 82.74(18) . . ?
Tb1 O7 Tb1 111.71(8) 2_666 . ?
C16 O8 Tb1 107.37(19) . . ?
C2 C1 C6 119.6(3) . . ?
C2 C1 H1 120.2 . . ?
C6 C1 H1 120.2 . . ?
C1 C2 C3 121.2(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 118.4(3) . . ?
C2 C3 C8 120.4(3) . . ?
C4 C3 C8 121.1(3) . . ?
O9 C4 C5 117.8(3) . . ?
O9 C4 C3 121.3(3) . . ?
C5 C4 C3 120.9(3) . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 C7 117.6(3) . . ?
C1 C6 C7 122.4(3) . . ?
O2 C7 O1 121.9(3) . . ?
O2 C7 C6 123.7(3) . . ?
O1 C7 C6 114.4(3) . . ?
O3 C8 O4 123.2(3) . . ?
O3 C8 C3 120.7(3) . . ?
O4 C8 C3 116.1(3) . . ?
C10 C9 C11 120.0(3) . . ?
C10 C9 C12 120.1(3) . . ?
C11 C9 C12 119.9(3) . . ?
C9 C10 C11 120.5(3) . 2_767 ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 2_767 . ?
O10 C11 C10 116.6(4) . 2_767 ?
O10 C11 C9 123.8(4) . . ?
C10 C11 C9 119.6(3) 2_767 . ?
O5 C12 O6 119.3(3) . . ?
O5 C12 C9 119.9(3) . . ?
O6 C12 C9 120.9(3) . . ?
O5 C12 Tb1 58.01(15) . . ?
O6 C12 Tb1 61.29(15) . . ?
C9 C12 Tb1 177.0(2) . . ?
C14 C13 C15 120.2(3) . . ?
C14 C13 C16 120.6(3) . . ?
C15 C13 C16 119.2(3) . . ?
C13 C14 C15 120.7(3) . 2_676 ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 2_676 . ?
O11 C15 C14 118.4(4) . 2_676 ?
O11 C15 C13 122.5(4) . . ?
C14 C15 C13 119.1(3) 2_676 . ?
O8 C16 O7 120.5(3) . . ?
O8 C16 C13 117.7(3) . . ?
O7 C16 C13 121.8(3) . . ?
O8 C16 Tb1 48.79(15) . . ?
O7 C16 Tb1 72.31(17) . . ?
C13 C16 Tb1 163.6(2) . . ?


# END of CIF
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1913130'
loop_
_audit_author_name
_audit_author_address
'Carole Daiguebonne'
;INSA Rennes
France
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;

_audit_creation_date             2020-09-09T11:46:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_sum            'C24 H32 O25 Sm2'
_chemical_formula_weight         1021.19

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9806(8)
_cell_length_b                   9.9540(9)
_cell_length_c                   10.8426(11)
_cell_angle_alpha                74.620(3)
_cell_angle_beta                 74.092(3)
_cell_angle_gamma                73.803(3)
_cell_volume                     778.67(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9036
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      27.6
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500

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

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.5544
_exptl_absorpt_correction_T_max  0.7456

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.5544  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      -0.108626
_diffrn_orient_matrix_ub_12      -0.039458
_diffrn_orient_matrix_ub_13      0.01813
_diffrn_orient_matrix_ub_21      -0.02429
_diffrn_orient_matrix_ub_22      0.005233
_diffrn_orient_matrix_ub_23      0.094315
_diffrn_orient_matrix_ub_31      -0.073963
_diffrn_orient_matrix_ub_32      0.099181
_diffrn_orient_matrix_ub_33      -0.019341
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_number            3562
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.177
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             3562
_reflns_number_gt                3442
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_secondary   'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2017/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0157P)²+2.5833P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3562
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.569
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.137

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
Sm Sm -0.1638 3.4418 '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_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
Sm1 Sm 0.54286(2) 0.79972(2) 0.14213(2) 0.00799(6) Uani 1 1 d . . . . .
O1 O -0.3822(3) 0.9492(2) 0.8960(2) 0.0117(4) Uani 1 1 d . . . . .
O2 O -0.2665(4) 0.7209(3) 0.9431(2) 0.0196(5) Uani 1 1 d . . . . .
O3 O 0.0331(3) 0.8833(3) 0.2327(2) 0.0151(5) Uani 1 1 d . . . . .
O4 O 0.2813(3) 0.7926(3) 0.3092(2) 0.0137(5) Uani 1 1 d . . . . .
O5 O 0.2706(3) 0.7120(3) 0.5567(2) 0.0217(6) Uani 1 1 d . . . . .
O6 O 0.8357(3) 0.6479(3) 0.1929(2) 0.0225(6) Uani 1 1 d . . . . .
O7 O 0.6140(3) 0.7002(3) 0.3574(2) 0.0199(5) Uani 1 1 d . . . . .
O8 O 0.6417(7) 0.5914(6) 0.5964(5) 0.0189(10) Uani 0.5 1 d . . P . .
O9 O 0.7165(3) 0.9537(3) 0.1620(3) 0.0225(6) Uani 1 1 d . . . . .
O10 O 0.5301(5) 0.5480(4) 0.1716(4) 0.0498(11) Uani 1 1 d . . . . .
O11 O 0.2953(3) 0.8069(3) 0.0340(2) 0.0176(5) Uani 1 1 d . . . . .
C1 C -0.1841(4) 0.8389(3) 0.7214(3) 0.0102(6) Uani 1 1 d . . . . .
C2 C -0.0051(4) 0.7707(4) 0.6985(3) 0.0120(6) Uani 1 1 d . . . . .
H2 H 0.050297 0.721769 0.770144 0.014 Uiso 1 1 calc R U . . .
C3 C 0.0943(4) 0.7740(3) 0.5699(3) 0.0114(6) Uani 1 1 d . . . . .
C4 C 0.0097(4) 0.8388(3) 0.4643(3) 0.0099(6) Uani 1 1 d . . . . .
C5 C -0.1725(4) 0.9041(4) 0.4899(3) 0.0117(6) Uani 1 1 d . . . . .
H5 H -0.230813 0.946596 0.418877 0.014 Uiso 1 1 calc R U . . .
C6 C -0.2696(4) 0.9080(4) 0.6169(3) 0.0117(6) Uani 1 1 d . . . . .
H6 H -0.391796 0.956454 0.632817 0.014 Uiso 1 1 calc R U . . .
C7 C -0.2826(4) 0.8362(3) 0.8607(3) 0.0095(6) Uani 1 1 d . . . . .
C8 C 0.1118(4) 0.8396(3) 0.3261(3) 0.0103(6) Uani 1 1 d . . . . .
C9 C 0.8916(4) 0.5671(3) 0.4101(3) 0.0117(6) Uani 1 1 d . . . . .
C10 C 0.8161(4) 0.5472(4) 0.5449(3) 0.0134(6) Uani 1 1 d . . . . .
C11 C 0.9251(4) 0.4807(3) 0.6341(3) 0.0135(6) Uani 1 1 d . . . . .
H11 H 0.874606 0.46774 0.725401 0.016 Uiso 1 1 calc R U . . .
C12 C 0.7757(4) 0.6412(4) 0.3149(3) 0.0160(7) Uani 1 1 d . . . . .
OW1 O 0.422(3) 0.717(3) 0.757(3) 0.426(15) Uani 1 1 d . . . . .
OW2 O 0.1676(4) 0.5791(3) 0.0192(3) 0.0250(6) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
Sm1 O4 2.363(2) . ?
Sm1 O9 2.416(3) . ?
Sm1 O7 2.437(2) . ?
Sm1 O1 2.452(2) 2_576 ?
Sm1 O2 2.454(2) 1_654 ?
Sm1 O10 2.468(3) . ?
Sm1 O6 2.518(2) . ?
Sm1 O11 2.535(2) . ?
Sm1 O1 2.685(2) 1_654 ?
Sm1 C12 2.856(3) . ?
Sm1 C7 2.958(3) 1_654 ?
O1 C7 1.268(4) . ?
O2 C7 1.252(4) . ?
O3 C8 1.254(4) . ?
O4 C8 1.281(4) . ?
O5 C3 1.354(4) . ?
O6 C12 1.268(4) . ?
O7 C12 1.272(4) . ?
O8 C10 1.344(6) . ?
C1 C2 1.385(4) . ?
C1 C6 1.404(4) . ?
C1 C7 1.496(4) . ?
C2 C3 1.400(4) . ?
C2 H2 0.95 . ?
C3 C4 1.405(4) . ?
C4 C5 1.401(4) . ?
C4 C8 1.495(4) . ?
C5 C6 1.387(4) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C9 C11 1.394(4) 2_766 ?
C9 C10 1.404(4) . ?
C9 C12 1.485(4) . ?
C10 C11 1.389(5) . ?
C11 H11 0.95 . ?

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
O4 Sm1 O9 113.02(9) . . ?
O4 Sm1 O7 68.55(8) . . ?
O9 Sm1 O7 75.82(9) . . ?
O4 Sm1 O1 78.77(8) . 2_576 ?
O9 Sm1 O1 68.98(8) . 2_576 ?
O7 Sm1 O1 116.30(8) . 2_576 ?
O4 Sm1 O2 148.60(9) . 1_654 ?
O9 Sm1 O2 98.38(10) . 1_654 ?
O7 Sm1 O2 122.61(8) . 1_654 ?
O1 Sm1 O2 113.88(8) 2_576 1_654 ?
O4 Sm1 O10 80.25(9) . . ?
O9 Sm1 O10 143.97(13) . . ?
O7 Sm1 O10 78.95(13) . . ?
O1 Sm1 O10 146.59(12) 2_576 . ?
O2 Sm1 O10 74.28(9) 1_654 . ?
O4 Sm1 O6 118.41(8) . . ?
O9 Sm1 O6 71.42(10) . . ?
O7 Sm1 O6 52.64(8) . . ?
O1 Sm1 O6 140.39(9) 2_576 . ?
O2 Sm1 O6 71.12(8) 1_654 . ?
O10 Sm1 O6 72.88(13) . . ?
O4 Sm1 O11 73.13(8) . . ?
O9 Sm1 O11 140.55(9) . . ?
O7 Sm1 O11 136.27(8) . . ?
O1 Sm1 O11 74.66(8) 2_576 . ?
O2 Sm1 O11 82.50(9) 1_654 . ?
O10 Sm1 O11 74.52(13) . . ?
O6 Sm1 O11 142.42(9) . . ?
O4 Sm1 O1 134.88(8) . 1_654 ?
O9 Sm1 O1 77.65(8) . 1_654 ?
O7 Sm1 O1 150.67(8) . 1_654 ?
O1 Sm1 O1 64.08(8) 2_576 1_654 ?
O2 Sm1 O1 49.95(8) 1_654 1_654 ?
O10 Sm1 O1 117.67(10) . 1_654 ?
O6 Sm1 O1 106.62(7) . 1_654 ?
O11 Sm1 O1 73.05(7) . 1_654 ?
O4 Sm1 C12 93.68(9) . . ?
O9 Sm1 C12 71.10(10) . . ?
O7 Sm1 C12 26.31(9) . . ?
O1 Sm1 C12 132.09(9) 2_576 . ?
O2 Sm1 C12 97.03(9) 1_654 . ?
O10 Sm1 C12 74.85(14) . . ?
O6 Sm1 C12 26.34(9) . . ?
O11 Sm1 C12 148.27(9) . . ?
O1 Sm1 C12 129.95(8) 1_654 . ?
O4 Sm1 C7 149.63(8) . 1_654 ?
O9 Sm1 C7 87.85(9) . 1_654 ?
O7 Sm1 C7 140.69(8) . 1_654 ?
O1 Sm1 C7 89.40(8) 2_576 1_654 ?
O2 Sm1 C7 24.57(9) 1_654 1_654 ?
O10 Sm1 C7 95.86(10) . 1_654 ?
O6 Sm1 C7 88.39(8) . 1_654 ?
O11 Sm1 C7 76.80(8) . 1_654 ?
O1 Sm1 C7 25.38(8) 1_654 1_654 ?
C12 Sm1 C7 114.53(9) . 1_654 ?
C7 O1 Sm1 154.3(2) . 2_576 ?
C7 O1 Sm1 89.42(18) . 1_456 ?
Sm1 O1 Sm1 115.92(8) 2_576 1_456 ?
C7 O2 Sm1 100.9(2) . 1_456 ?
C8 O4 Sm1 140.1(2) . . ?
C12 O6 Sm1 91.9(2) . . ?
C12 O7 Sm1 95.5(2) . . ?
C2 C1 C6 120.8(3) . . ?
C2 C1 C7 117.8(3) . . ?
C6 C1 C7 121.4(3) . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 H2 120 . . ?
C3 C2 H2 120 . . ?
O5 C3 C2 116.0(3) . . ?
O5 C3 C4 124.1(3) . . ?
C2 C3 C4 119.9(3) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 C8 120.1(3) . . ?
C3 C4 C8 120.9(3) . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
O2 C7 O1 119.7(3) . . ?
O2 C7 C1 119.6(3) . . ?
O1 C7 C1 120.7(3) . . ?
O2 C7 Sm1 54.56(16) . 1_456 ?
O1 C7 Sm1 65.20(16) . 1_456 ?
C1 C7 Sm1 174.1(2) . 1_456 ?
O3 C8 O4 122.4(3) . . ?
O3 C8 C4 120.9(3) . . ?
O4 C8 C4 116.6(3) . . ?
C11 C9 C10 120.1(3) 2_766 . ?
C11 C9 C12 120.2(3) 2_766 . ?
C10 C9 C12 119.7(3) . . ?
O8 C10 C11 116.1(3) . . ?
O8 C10 C9 124.2(3) . . ?
C11 C10 C9 119.7(3) . . ?
C10 C11 C9 120.2(3) . 2_766 ?
C10 C11 H11 119.9 . . ?
C9 C11 H11 119.9 2_766 . ?
O6 C12 O7 119.9(3) . . ?
O6 C12 C9 121.3(3) . . ?
O7 C12 C9 118.8(3) . . ?
O6 C12 Sm1 61.80(17) . . ?
O7 C12 Sm1 58.14(17) . . ?
C9 C12 Sm1 175.9(3) . . ?


# END of CIF
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1913145'
loop_
_audit_author_name
_audit_author_address
'Carole Daiguebonne'
;INSA Rennes
France
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;

_audit_creation_date             2020-09-09T15:04:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_sum            'C48 H80 Gd4 O58'
_chemical_formula_weight         2214.12

#----------------------------------------------------------------------------#
#                   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                   16.982(2)
_cell_length_b                   10.8156(15)
_cell_length_c                   20.008(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.231(4)
_cell_angle_gamma                90
_cell_volume                     3545.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9120
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.170
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176

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

_exptl_absorpt_coefficient_mu    3.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.4712
_exptl_absorpt_correction_T_max  0.7456

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.4712  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      0.017891
_diffrn_orient_matrix_ub_12      -0.082191
_diffrn_orient_matrix_ub_13      -0.013599
_diffrn_orient_matrix_ub_21      -0.058113
_diffrn_orient_matrix_ub_22      -0.028154
_diffrn_orient_matrix_ub_23      -0.01416
_diffrn_orient_matrix_ub_31      -0.005235
_diffrn_orient_matrix_ub_32      0.031634
_diffrn_orient_matrix_ub_33      -0.047936
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_number            4032
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             4032
_reflns_number_gt                3719
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2017/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²+28.8934P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4032
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.083
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.741
_refine_diff_density_min         -1.718
_refine_diff_density_rms         0.155

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
Gd Gd -0.1653 3.9035 '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_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 1.23296(2) 0.35523(2) 0.18767(2) 0.01708(8) Uani 1 1 d . . . . .
O1 O 1.0316(2) 0.1573(3) 0.15235(16) 0.0344(8) Uani 1 1 d . . . . .
O2 O 1.1026(2) 0.2980(3) 0.11184(15) 0.0298(7) Uani 1 1 d . . . . .
O3 O 0.80116(18) 0.0564(3) -0.19623(14) 0.0223(6) Uani 1 1 d . . . . .
O4 O 0.8336(2) 0.2463(3) -0.21567(15) 0.0260(7) Uani 1 1 d . . . . .
O5 O 0.9228(5) 0.0287(8) 0.0662(5) 0.030(3) Uani 0.365(13) 1 d . . . . .
O6 O 1.0566(4) 0.3703(5) -0.0146(3) 0.047(2) Uani 0.728(15) 1 d . . . . .
O7 O 1.2140(2) 0.4488(3) 0.07195(14) 0.0244(6) Uani 1 1 d . . . . .
O8 O 1.2776(2) 0.5638(3) 0.15962(14) 0.0236(6) Uani 1 1 d . . . . .
O9 O 1.3498(4) 0.9497(6) 0.0470(3) 0.0325(16) Uani 0.5 1 d . . P . .
O10 O 1.2498(2) 0.1506(3) 0.14412(16) 0.0270(7) Uani 1 1 d . . . . .
O11 O 1.15655(18) 0.2432(3) 0.25335(14) 0.0209(6) Uani 1 1 d . . . . .
O12 O 1.3695(2) 0.3439(3) 0.1626(2) 0.0364(8) Uani 1 1 d . . . . .
O13 O 1.1375(2) 0.5067(3) 0.20714(17) 0.0297(7) Uani 1 1 d . . . . .
C1 C 0.9942(2) 0.1987(3) 0.03139(19) 0.0153(7) Uani 1 1 d . . . . .
C2 C 0.9366(2) 0.1028(4) 0.0162(2) 0.0167(7) Uani 1 1 d . . . . .
C3 C 0.8884(2) 0.0845(3) -0.0507(2) 0.0174(7) Uani 1 1 d . . . . .
H3 H 0.850929 0.017527 -0.060729 0.021 Uiso 1 1 calc R U . . .
C4 C 0.8955(2) 0.1649(3) -0.1029(2) 0.0153(7) Uani 1 1 d . . . . .
C5 C 0.9517(3) 0.2607(4) -0.0891(2) 0.0239(9) Uani 1 1 d . . . . .
H5 H 0.955876 0.315695 -0.125002 0.029 Uiso 1 1 calc R U . . .
C6 C 1.0022(3) 0.2762(4) -0.0223(2) 0.0227(8) Uani 1 1 d . . . . .
C7 C 1.0459(2) 0.2181(4) 0.1035(2) 0.0189(8) Uani 1 1 d . . . . .
C8 C 0.8406(2) 0.1544(3) -0.1751(2) 0.0173(8) Uani 1 1 d . . . . .
C9 C 1.2481(2) 0.6543(3) 0.0464(2) 0.0159(7) Uani 1 1 d . . . . .
C10 C 1.2974(2) 0.7580(3) 0.0681(2) 0.0172(7) Uani 1 1 d . . . . .
H10 H 1.329834 0.763148 0.114611 0.021 Uiso 1 1 calc R U . . .
C11 C 1.2991(3) 0.8534(3) 0.0223(2) 0.0184(8) Uani 1 1 d . . . . .
C12 C 1.2467(2) 0.5511(3) 0.0951(2) 0.0176(7) Uani 1 1 d . . . . .
OW1 O 1.2063(10) 0.1958(12) 0.0060(7) 0.221(7) Uani 1 1 d . . . . .
OW2 O 1.5 0.4840(5) 0.25 0.0455(13) Uani 1 2 d S T P . .
OW3 O 1.5 0.926(2) 0.25 0.50(3) Uani 1 2 d S T P . .
OW4 O 1.4129(6) 1.0799(10) 0.1496(5) 0.173(5) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
Gd1 O11 2.403(3) . ?
Gd1 O13 2.407(3) . ?
Gd1 O2 2.413(3) . ?
Gd1 O10 2.422(3) . ?
Gd1 O7 2.469(3) . ?
Gd1 O4 2.476(3) 8_556 ?
Gd1 O8 2.490(3) . ?
Gd1 O3 2.497(3) 8_556 ?
Gd1 O12 2.501(4) . ?
Gd1 C12 2.864(4) . ?
Gd1 C8 2.873(4) 8_556 ?
O1 C7 1.254(5) . ?
O2 C7 1.271(5) . ?
O3 C8 1.265(5) . ?
O4 C8 1.269(5) . ?
O5 C2 1.350(10) . ?
O6 C6 1.356(6) . ?
O7 C12 1.270(5) . ?
O8 C12 1.267(5) . ?
O9 C11 1.360(7) . ?
C1 C6 1.398(5) . ?
C1 C2 1.403(5) . ?
C1 C7 1.494(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.388(5) . ?
C3 H3 0.95 . ?
C4 C5 1.387(6) . ?
C4 C8 1.503(5) . ?
C5 C6 1.394(6) . ?
C5 H5 0.95 . ?
C9 C10 1.399(5) . ?
C9 C11 1.401(6) 7_765 ?
C9 C12 1.485(5) . ?
C10 C11 1.385(5) . ?
C10 H10 0.95 . ?

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
O11 Gd1 O13 76.77(11) . . ?
O11 Gd1 O2 71.12(10) . . ?
O13 Gd1 O2 74.36(12) . . ?
O11 Gd1 O10 82.41(10) . . ?
O13 Gd1 O10 145.89(11) . . ?
O2 Gd1 O10 73.46(12) . . ?
O11 Gd1 O7 139.75(10) . . ?
O13 Gd1 O7 86.86(11) . . ?
O2 Gd1 O7 69.10(10) . . ?
O10 Gd1 O7 92.05(10) . . ?
O11 Gd1 O4 73.18(10) . 8_556 ?
O13 Gd1 O4 122.10(11) . 8_556 ?
O2 Gd1 O4 135.13(10) . 8_556 ?
O10 Gd1 O4 75.72(10) . 8_556 ?
O7 Gd1 O4 143.84(11) . 8_556 ?
O11 Gd1 O8 145.08(10) . . ?
O13 Gd1 O8 71.21(11) . . ?
O2 Gd1 O8 111.96(10) . . ?
O10 Gd1 O8 132.43(11) . . ?
O7 Gd1 O8 52.40(9) . . ?
O4 Gd1 O8 112.90(10) 8_556 . ?
O11 Gd1 O3 82.49(10) . 8_556 ?
O13 Gd1 O3 75.91(10) . 8_556 ?
O2 Gd1 O3 143.86(11) . 8_556 ?
O10 Gd1 O3 127.90(10) . 8_556 ?
O7 Gd1 O3 129.04(9) . 8_556 ?
O4 Gd1 O3 52.18(9) 8_556 8_556 ?
O8 Gd1 O3 76.64(9) . 8_556 ?
O11 Gd1 O12 138.37(11) . . ?
O13 Gd1 O12 139.91(11) . . ?
O2 Gd1 O12 127.39(13) . . ?
O10 Gd1 O12 71.32(12) . . ?
O7 Gd1 O12 74.41(12) . . ?
O4 Gd1 O12 69.45(12) 8_556 . ?
O8 Gd1 O12 69.26(11) . . ?
O3 Gd1 O12 88.72(12) 8_556 . ?
O11 Gd1 C12 150.95(11) . . ?
O13 Gd1 C12 76.94(11) . . ?
O2 Gd1 C12 90.02(11) . . ?
O10 Gd1 C12 113.94(11) . . ?
O7 Gd1 C12 26.24(10) . . ?
O4 Gd1 C12 132.56(11) 8_556 . ?
O8 Gd1 C12 26.20(10) . . ?
O3 Gd1 C12 102.83(10) 8_556 . ?
O12 Gd1 C12 70.66(11) . . ?
O11 Gd1 C8 76.00(10) . 8_556 ?
O13 Gd1 C8 98.99(11) . 8_556 ?
O2 Gd1 C8 147.11(11) . 8_556 ?
O10 Gd1 C8 101.83(11) . 8_556 ?
O7 Gd1 C8 143.59(10) . 8_556 ?
O4 Gd1 C8 26.11(10) 8_556 8_556 ?
O8 Gd1 C8 95.37(10) . 8_556 ?
O3 Gd1 C8 26.07(10) 8_556 8_556 ?
O12 Gd1 C8 78.45(12) . 8_556 ?
C12 Gd1 C8 120.38(11) . 8_556 ?
C7 O2 Gd1 142.6(3) . . ?
C8 O3 Gd1 93.8(2) . 8_455 ?
C8 O4 Gd1 94.7(2) . 8_455 ?
C12 O7 Gd1 94.5(2) . . ?
C12 O8 Gd1 93.6(2) . . ?
C6 C1 C2 118.7(3) . . ?
C6 C1 C7 120.4(3) . . ?
C2 C1 C7 120.9(3) . . ?
O5 C2 C3 117.2(5) . . ?
O5 C2 C1 121.7(5) . . ?
C3 C2 C1 121.1(4) . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 C8 118.0(4) . . ?
C3 C4 C8 121.4(3) . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120 . . ?
C6 C5 H5 120 . . ?
O6 C6 C5 115.3(4) . . ?
O6 C6 C1 124.4(4) . . ?
C5 C6 C1 120.3(4) . . ?
O1 C7 O2 123.3(4) . . ?
O1 C7 C1 119.6(3) . . ?
O2 C7 C1 117.1(4) . . ?
O3 C8 O4 119.3(4) . . ?
O3 C8 C4 121.6(3) . . ?
O4 C8 C4 119.1(3) . . ?
O3 C8 Gd1 60.2(2) . 8_455 ?
O4 C8 Gd1 59.2(2) . 8_455 ?
C4 C8 Gd1 177.6(3) . 8_455 ?
C10 C9 C11 119.6(3) . 7_765 ?
C10 C9 C12 120.7(4) . . ?
C11 C9 C12 119.7(3) 7_765 . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
O9 C11 C10 116.8(4) . . ?
O9 C11 C9 123.2(4) . 7_765 ?
C10 C11 C9 120.0(3) . 7_765 ?
O8 C12 O7 119.4(3) . . ?
O8 C12 C9 120.9(3) . . ?
O7 C12 C9 119.8(3) . . ?
O8 C12 Gd1 60.2(2) . . ?
O7 C12 Gd1 59.26(19) . . ?
C9 C12 Gd1 176.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O5 -176.5(6) . . . . ?
C7 C1 C2 O5 3.4(7) . . . . ?
C6 C1 C2 C3 0.1(6) . . . . ?
C7 C1 C2 C3 180.0(4) . . . . ?
O5 C2 C3 C4 174.6(6) . . . . ?
C1 C2 C3 C4 -2.2(6) . . . . ?
C2 C3 C4 C5 1.8(6) . . . . ?
C2 C3 C4 C8 -175.6(4) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C8 C4 C5 C6 178.0(4) . . . . ?
C4 C5 C6 O6 178.2(5) . . . . ?
C4 C5 C6 C1 -2.6(7) . . . . ?
C2 C1 C6 O6 -178.6(5) . . . . ?
C7 C1 C6 O6 1.6(7) . . . . ?
C2 C1 C6 C5 2.2(6) . . . . ?
C7 C1 C6 C5 -177.6(4) . . . . ?
Gd1 O2 C7 O1 25.4(8) . . . . ?
Gd1 O2 C7 C1 -155.3(3) . . . . ?
C6 C1 C7 O1 171.8(4) . . . . ?
C2 C1 C7 O1 -8.1(6) . . . . ?
C6 C1 C7 O2 -7.5(6) . . . . ?
C2 C1 C7 O2 172.6(4) . . . . ?
Gd1 O3 C8 O4 -1.9(4) 8_455 . . . ?
Gd1 O3 C8 C4 178.0(3) 8_455 . . . ?
Gd1 O4 C8 O3 1.9(4) 8_455 . . . ?
Gd1 O4 C8 C4 -178.0(3) 8_455 . . . ?
C5 C4 C8 O3 163.9(4) . . . . ?
C3 C4 C8 O3 -18.6(6) . . . . ?
C5 C4 C8 O4 -16.1(6) . . . . ?
C3 C4 C8 O4 161.4(4) . . . . ?
C11 C9 C10 C11 0.6(7) 7_765 . . . ?
C12 C9 C10 C11 179.3(4) . . . . ?
C9 C10 C11 O9 -178.6(5) . . . . ?
C9 C10 C11 C9 -0.6(7) . . . 7_765 ?
Gd1 O8 C12 O7 -3.9(4) . . . . ?
Gd1 O8 C12 C9 175.9(3) . . . . ?
Gd1 O7 C12 O8 4.0(4) . . . . ?
Gd1 O7 C12 C9 -175.9(3) . . . . ?
C10 C9 C12 O8 13.1(6) . . . . ?
C11 C9 C12 O8 -168.2(4) 7_765 . . . ?
C10 C9 C12 O7 -167.1(4) . . . . ?
C11 C9 C12 O7 11.6(6) 7_765 . . . ?


# END of CIF
####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1913137'
loop_
_audit_author_name
_audit_author_address
'Carole Daiguebonne'
;INSA Rennes
France
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;

_audit_creation_date             2020-09-09T14:54:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_sum            'C24 H28 O23 Y2'
_chemical_formula_weight         862.28

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3864(7)
_cell_length_b                   10.0102(7)
_cell_length_c                   10.3408(8)
_cell_angle_alpha                107.622(3)
_cell_angle_beta                 99.379(3)
_cell_angle_gamma                110.080(3)
_cell_volume                     830.17(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.52
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             434

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

_exptl_absorpt_coefficient_mu    3.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.4976
_exptl_absorpt_correction_T_max  0.7456

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.4976  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      0.09242
_diffrn_orient_matrix_ub_12      -0.027603
_diffrn_orient_matrix_ub_13      0.015182
_diffrn_orient_matrix_ub_21      -0.030473
_diffrn_orient_matrix_ub_22      -0.060299
_diffrn_orient_matrix_ub_23      -0.104519
_diffrn_orient_matrix_ub_31      0.068208
_diffrn_orient_matrix_ub_32      0.094387
_diffrn_orient_matrix_ub_33      -0.012046
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_number            3820
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.349
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             3820
_reflns_number_gt                3515
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_secondary   'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2017/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+1.0560P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3820
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.39
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.107

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
Y Y -2.7962 3.5667 '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_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
Y1 Y 0.26832(3) 0.55191(3) 0.50438(2) 0.00631(9) Uani 1 1 d . . . . .
O1 O 0.4320(2) 0.4925(2) 0.6381(2) 0.0121(4) Uani 1 1 d . . . . .
O2 O 0.7610(7) 0.4616(8) 0.9361(5) 0.0385(14) Uani 0.5 1 d . . P . .
O3 O 0.0631(2) 0.3978(2) 0.5587(2) 0.0157(4) Uani 1 1 d . . . . .
O4 O -0.3035(5) -0.0252(5) 0.4555(7) 0.0315(13) Uani 0.5 1 d . . P . .
O5 O 0.2363(2) 0.2995(2) 0.3534(2) 0.0136(4) Uani 1 1 d . . . . .
O6 O 0.0610(2) 0.3740(2) 0.2668(2) 0.0168(4) Uani 1 1 d . . . . .
O7 O -0.0795(6) 0.2360(5) -0.0203(5) 0.0265(11) Uani 0.5 1 d . . P . .
O8 O 0.1859(2) 0.7272(2) 0.4497(2) 0.0161(4) Uani 1 1 d . . . . .
O9 O 0.3753(2) 0.5837(2) 0.3210(2) 0.0145(4) Uani 1 1 d . . . . .
O10 O 0.5111(2) 0.7806(2) 0.6176(2) 0.0169(4) Uani 1 1 d . . . . .
O11 O 0.2469(2) 0.6986(2) 0.7224(2) 0.0165(4) Uani 1 1 d . . . . .
C1 C 0.3841(4) 0.5058(4) 0.9022(3) 0.0234(7) Uani 1 1 d . . . . .
H1 H 0.305555 0.510609 0.835419 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5114(3) 0.4802(3) 0.8631(3) 0.0127(5) Uani 1 1 d . . . . .
C3 C 0.6281(4) 0.4759(4) 0.9619(3) 0.0232(7) Uani 1 1 d . . . . .
C4 C 0.5225(3) 0.4619(3) 0.7168(3) 0.0098(5) Uani 1 1 d . . . . .
C5 C 0.1286(3) 0.1417(3) 0.5523(3) 0.0154(6) Uani 1 1 d . . . . .
H5 H 0.216849 0.239312 0.588935 0.019 Uiso 1 1 calc R U . . .
C6 C -0.0245(3) 0.1342(3) 0.5265(3) 0.0109(5) Uani 1 1 d . . . . .
C7 C -0.1545(3) -0.0091(3) 0.4746(3) 0.0149(6) Uani 1 1 d . . . . .
C8 C -0.0488(3) 0.2784(3) 0.5479(3) 0.0104(5) Uani 1 1 d . . . . .
C9 C 0.0930(4) 0.0101(4) 0.1246(3) 0.0213(6) Uani 1 1 d . . . . .
H9 H 0.155777 0.017151 0.210447 0.026 Uiso 1 1 calc R U . . .
C10 C 0.0560(3) 0.1325(3) 0.1228(3) 0.0169(6) Uani 1 1 d . . . . .
C11 C -0.0394(4) 0.1223(3) -0.0031(3) 0.0212(6) Uani 1 1 d . . . . .
C12 C 0.1203(3) 0.2755(3) 0.2548(3) 0.0135(5) Uani 1 1 d . . . . .
OW1 O 0.6228(5) 0.1188(5) 0.7305(5) 0.0752(12) Uani 1 1 d . . . . .
OW2 O 0.4130(6) 0.0141(5) 0.8754(6) 0.1027(19) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
Y1 O1 2.2497(19) . ?
Y1 O3 2.290(2) . ?
Y1 O8 2.3211(19) . ?
Y1 O9 2.3391(19) . ?
Y1 O11 2.372(2) . ?
Y1 O10 2.394(2) . ?
Y1 O5 2.4186(19) . ?
Y1 O6 2.531(2) . ?
Y1 C12 2.849(3) . ?
O1 C4 1.257(3) . ?
O2 C3 1.362(5) . ?
O3 C8 1.251(3) . ?
O4 C7 1.326(5) . ?
O5 C12 1.262(4) . ?
O6 C12 1.274(3) . ?
O7 C11 1.366(5) . ?
O8 C8 1.273(3) 2_566 ?
O9 C4 1.264(3) 2_666 ?
C1 C3 1.390(4) 2_667 ?
C1 C2 1.400(4) . ?
C1 H1 0.95 . ?
C2 C3 1.392(4) . ?
C2 C4 1.493(4) . ?
C5 C7 1.385(4) 2_556 ?
C5 C6 1.390(4) . ?
C5 H5 0.95 . ?
C6 C7 1.398(4) . ?
C6 C8 1.495(4) . ?
C9 C11 1.384(4) 2 ?
C9 C10 1.389(4) . ?
C9 H9 0.95 . ?
C10 C11 1.408(4) . ?
C10 C12 1.494(4) . ?

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 Y1 O3 87.84(7) . . ?
O1 Y1 O8 152.20(8) . . ?
O3 Y1 O8 105.85(7) . . ?
O1 Y1 O9 106.07(7) . . ?
O3 Y1 O9 144.77(8) . . ?
O8 Y1 O9 76.71(7) . . ?
O1 Y1 O11 85.79(7) . . ?
O3 Y1 O11 70.84(7) . . ?
O8 Y1 O11 76.48(8) . . ?
O9 Y1 O11 140.80(7) . . ?
O1 Y1 O10 74.24(7) . . ?
O3 Y1 O10 140.47(8) . . ?
O8 Y1 O10 80.11(7) . . ?
O9 Y1 O10 74.74(8) . . ?
O11 Y1 O10 72.90(7) . . ?
O1 Y1 O5 75.20(7) . . ?
O3 Y1 O5 79.50(7) . . ?
O8 Y1 O5 130.38(7) . . ?
O9 Y1 O5 73.37(7) . . ?
O11 Y1 O5 145.26(7) . . ?
O10 Y1 O5 126.82(7) . . ?
O1 Y1 O6 127.02(7) . . ?
O3 Y1 O6 75.29(8) . . ?
O8 Y1 O6 80.40(7) . . ?
O9 Y1 O6 70.48(7) . . ?
O11 Y1 O6 131.30(7) . . ?
O10 Y1 O6 143.13(7) . . ?
O5 Y1 O6 52.67(6) . . ?
O1 Y1 C12 101.04(8) . . ?
O3 Y1 C12 76.59(8) . . ?
O8 Y1 C12 105.58(8) . . ?
O9 Y1 C12 69.11(8) . . ?
O11 Y1 C12 146.45(8) . . ?
O10 Y1 C12 140.63(8) . . ?
O5 Y1 C12 26.12(8) . . ?
O6 Y1 C12 26.56(7) . . ?
C4 O1 Y1 177.88(19) . . ?
C8 O3 Y1 158.87(19) . . ?
C12 O5 Y1 96.32(16) . . ?
C12 O6 Y1 90.75(16) . . ?
C8 O8 Y1 120.63(17) 2_566 . ?
C4 O9 Y1 126.27(17) 2_666 . ?
C3 C1 C2 120.5(3) 2_667 . ?
C3 C1 H1 119.8 2_667 . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 C4 120.8(3) . . ?
C1 C2 C4 119.5(3) . . ?
O2 C3 C1 116.4(3) . 2_667 ?
O2 C3 C2 123.7(3) . . ?
C1 C3 C2 119.8(3) 2_667 . ?
O1 C4 O9 123.3(2) . 2_666 ?
O1 C4 C2 119.4(2) . . ?
O9 C4 C2 117.2(2) 2_666 . ?
C7 C5 C6 121.1(3) 2_556 . ?
C7 C5 H5 119.5 2_556 . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 C8 119.7(2) . . ?
C7 C6 C8 120.6(2) . . ?
O4 C7 C5 117.4(3) . 2_556 ?
O4 C7 C6 123.2(3) . . ?
C5 C7 C6 119.4(3) 2_556 . ?
O3 C8 O8 122.5(2) . 2_566 ?
O3 C8 C6 119.5(2) . . ?
O8 C8 C6 117.9(2) 2_566 . ?
C11 C9 C10 120.8(3) 2 . ?
C11 C9 H9 119.6 2 . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 C12 119.3(3) . . ?
C11 C10 C12 120.6(3) . . ?
O7 C11 C9 115.0(3) . 2 ?
O7 C11 C10 125.8(3) . . ?
C9 C11 C10 119.0(3) 2 . ?
O5 C12 O6 120.2(3) . . ?
O5 C12 C10 119.4(2) . . ?
O6 C12 C10 120.4(3) . . ?
O5 C12 Y1 57.55(14) . . ?
O6 C12 Y1 62.69(15) . . ?
C10 C12 Y1 175.3(2) . . ?


# END of CIF
####################################################################### 
# 
# 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_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1913142'
loop_
_audit_author_name
_audit_author_address
'Carole Daiguebonne'
;INSA Rennes
France
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;

_audit_creation_date             2020-09-09T15:09:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_sum            'C24 H32 Gd2 O25'
_chemical_formula_weight         1034.99

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9491(14)
_cell_length_b                   12.8463(16)
_cell_length_c                   11.5619(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.493(4)
_cell_angle_gamma                90
_cell_volume                     1587.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9316
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.49
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.210
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008

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

_exptl_absorpt_coefficient_mu    4.246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.5345
_exptl_absorpt_correction_T_max  0.7456

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.5345  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      -0.067127
_diffrn_orient_matrix_ub_12      -0.014827
_diffrn_orient_matrix_ub_13      0.044191
_diffrn_orient_matrix_ub_21      -0.039505
_diffrn_orient_matrix_ub_22      0.068804
_diffrn_orient_matrix_ub_23      -0.025481
_diffrn_orient_matrix_ub_31      -0.051809
_diffrn_orient_matrix_ub_32      -0.033253
_diffrn_orient_matrix_ub_33      -0.072428
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_unetI/netI     0.034
_diffrn_reflns_number            6918
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.402
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             3633
_reflns_number_gt                3472
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2017/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0145P)²+7.0742P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3633
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.155
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.151

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_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 0.84392(2) 0.82054(2) 0.54795(2) 0.00551(6) Uani 1 1 d . . . . .
O1 O 1.0636(2) 0.89464(18) 0.6067(2) 0.0131(5) Uani 1 1 d . . . . .
O2 O 1.0100(2) 0.7777(2) 0.7240(2) 0.0155(5) Uani 1 1 d . . . . .
O3 O 0.6987(2) 0.73165(18) 0.3784(2) 0.0111(4) Uani 1 1 d . . . . .
O4 O 0.6231(2) 0.8574(2) 0.4693(2) 0.0164(5) Uani 1 1 d . . . . .
O5 O 0.3936(3) 0.8946(3) 0.4383(3) 0.0352(8) Uani 1 1 d . . . . .
O6 O 0.7707(2) 0.66713(18) 0.6242(2) 0.0141(5) Uani 1 1 d . . . . .
O7 O 0.8416(3) 0.5122(3) 0.5844(4) 0.0444(10) Uani 1 1 d . . . . .
O8 O 0.6892(6) 0.3892(5) 0.4427(8) 0.0404(18) Uani 0.5 1 d . . P . .
O9 O 0.9760(3) 0.6957(2) 0.4710(3) 0.0192(5) Uani 1 1 d . . . . .
O10 O 0.8268(2) 1.00728(18) 0.5484(2) 0.0130(5) Uani 1 1 d . . . . .
O11 O 0.7685(2) 0.8854(2) 0.7142(2) 0.0163(5) Uani 1 1 d . . . . .
O12 O 0.8868(2) 0.88610(18) 0.3623(2) 0.0133(5) Uani 1 1 d . . . . .
C1 C 1.2287(3) 0.8043(3) 0.7414(3) 0.0111(6) Uani 1 1 d . . . . .
C2 C 1.3274(3) 0.8626(3) 0.7155(3) 0.0123(6) Uani 1 1 d . . . . .
H2 H 1.310608 0.921707 0.665248 0.015 Uiso 1 1 calc R U . . .
C3 C 1.4492(3) 0.8338(3) 0.7632(3) 0.0116(6) Uani 1 1 d . . . . .
H3 H 1.516256 0.873108 0.74535 0.014 Uiso 1 1 calc R U . . .
C4 C 0.4750(3) 0.7531(2) 0.3379(3) 0.0097(6) Uani 1 1 d . . . . .
C5 C 0.3752(3) 0.8102(3) 0.3642(4) 0.0198(8) Uani 1 1 d . . . . .
C6 C 1.2529(3) 0.7192(3) 0.8168(4) 0.0238(9) Uani 1 1 d . . . . .
H6 H 1.185563 0.681035 0.835967 0.029 Uiso 1 1 calc R U . . .
C7 C 1.0944(3) 0.8280(2) 0.6892(3) 0.0105(6) Uani 1 1 d . . . . .
C8 C 0.6051(3) 0.7817(3) 0.3959(3) 0.0104(6) Uani 1 1 d . . . . .
C9 C 0.5221(3) 0.5904(3) 0.5676(3) 0.0144(6) Uani 1 1 d . . . . .
H9 H 0.537454 0.651968 0.614026 0.017 Uiso 1 1 calc R U . . .
C10 C 0.6222(3) 0.5365(3) 0.5394(3) 0.0117(6) Uani 1 1 d . . . . .
C11 C 0.5999(3) 0.4447(3) 0.4715(3) 0.0163(7) Uani 1 1 d . . . . .
C12 C 0.7544(3) 0.5744(3) 0.5838(3) 0.0181(7) Uani 1 1 d . . . . .
OW1 O 0.9114(4) 1.0327(4) 0.8547(5) 0.0721(15) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
Gd1 O6 2.368(2) . ?
Gd1 O11 2.399(3) . ?
Gd1 O10 2.406(2) . ?
Gd1 O4 2.438(2) . ?
Gd1 O12 2.444(2) . ?
Gd1 O9 2.451(3) . ?
Gd1 O2 2.480(2) . ?
Gd1 O3 2.515(2) . ?
Gd1 O1 2.539(2) . ?
Gd1 C8 2.861(3) . ?
Gd1 C7 2.874(3) . ?
O1 C7 1.272(4) . ?
O2 C7 1.262(4) . ?
O3 C8 1.262(4) . ?
O4 C8 1.278(4) . ?
O5 C5 1.370(4) . ?
O6 C12 1.278(4) . ?
O7 C12 1.244(5) . ?
O8 C11 1.310(7) . ?
C1 C6 1.388(5) . ?
C1 C2 1.400(4) . ?
C1 C7 1.494(4) . ?
C2 C3 1.379(5) . ?
C2 H2 0.95 . ?
C3 C4 1.402(4) 4_676 ?
C3 H3 0.95 . ?
C4 C5 1.402(5) . ?
C4 C8 1.484(4) . ?
C5 C6 1.385(5) 4_475 ?
C6 H6 0.95 . ?
C9 C11 1.390(5) 3_666 ?
C9 C10 1.394(5) . ?
C9 H9 0.95 . ?
C10 C11 1.408(5) . ?
C10 C12 1.508(5) . ?

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
O6 Gd1 O11 77.76(9) . . ?
O6 Gd1 O10 142.74(9) . . ?
O11 Gd1 O10 67.14(8) . . ?
O6 Gd1 O4 84.97(9) . . ?
O11 Gd1 O4 75.28(9) . . ?
O10 Gd1 O4 74.67(8) . . ?
O6 Gd1 O12 139.32(8) . . ?
O11 Gd1 O12 138.48(8) . . ?
O10 Gd1 O12 71.85(8) . . ?
O4 Gd1 O12 88.22(9) . . ?
O6 Gd1 O9 82.21(9) . . ?
O11 Gd1 O9 148.20(9) . . ?
O10 Gd1 O9 134.85(9) . . ?
O4 Gd1 O9 127.39(9) . . ?
O12 Gd1 O9 70.50(9) . . ?
O6 Gd1 O2 75.95(8) . . ?
O11 Gd1 O2 74.80(9) . . ?
O10 Gd1 O2 105.24(9) . . ?
O4 Gd1 O2 147.24(9) . . ?
O12 Gd1 O2 123.44(8) . . ?
O9 Gd1 O2 76.54(9) . . ?
O6 Gd1 O3 72.80(8) . . ?
O11 Gd1 O3 120.85(8) . . ?
O10 Gd1 O3 114.71(8) . . ?
O4 Gd1 O3 52.34(8) . . ?
O12 Gd1 O3 71.41(8) . . ?
O9 Gd1 O3 75.15(9) . . ?
O2 Gd1 O3 140.05(8) . . ?
O6 Gd1 O1 126.14(8) . . ?
O11 Gd1 O1 97.21(9) . . ?
O10 Gd1 O1 72.26(8) . . ?
O4 Gd1 O1 146.35(8) . . ?
O12 Gd1 O1 75.83(8) . . ?
O9 Gd1 O1 75.12(9) . . ?
O2 Gd1 O1 51.64(8) . . ?
O3 Gd1 O1 141.40(8) . . ?
O6 Gd1 C8 75.27(9) . . ?
O11 Gd1 C8 97.22(9) . . ?
O10 Gd1 C8 96.54(9) . . ?
O4 Gd1 C8 26.39(9) . . ?
O12 Gd1 C8 81.03(9) . . ?
O9 Gd1 C8 101.28(10) . . ?
O2 Gd1 C8 151.16(9) . . ?
O3 Gd1 C8 26.16(8) . . ?
O1 Gd1 C8 156.45(9) . . ?
O6 Gd1 C7 100.04(9) . . ?
O11 Gd1 C7 89.11(9) . . ?
O10 Gd1 C7 91.77(8) . . ?
O4 Gd1 C7 162.31(9) . . ?
O12 Gd1 C7 98.44(9) . . ?
O9 Gd1 C7 70.27(10) . . ?
O2 Gd1 C7 25.95(9) . . ?
O3 Gd1 C7 145.36(8) . . ?
O1 Gd1 C7 26.25(8) . . ?
C8 Gd1 C7 171.03(9) . . ?
C7 O1 Gd1 91.76(19) . . ?
C7 O2 Gd1 94.7(2) . . ?
C8 O3 Gd1 92.42(19) . . ?
C8 O4 Gd1 95.62(19) . . ?
C12 O6 Gd1 132.2(2) . . ?
C6 C1 C2 120.3(3) . . ?
C6 C1 C7 116.8(3) . . ?
C2 C1 C7 122.9(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.6(3) . 4_676 ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 4_676 . ?
C3 C4 C5 119.2(3) 4_475 . ?
C3 C4 C8 121.4(3) 4_475 . ?
C5 C4 C8 119.3(3) . . ?
O5 C5 C6 117.4(3) . 4_475 ?
O5 C5 C4 122.3(3) . . ?
C6 C5 C4 120.3(3) 4_475 . ?
C5 C6 C1 120.0(3) 4_676 . ?
C5 C6 H6 120 4_676 . ?
C1 C6 H6 120 . . ?
O2 C7 O1 119.3(3) . . ?
O2 C7 C1 119.4(3) . . ?
O1 C7 C1 121.2(3) . . ?
O2 C7 Gd1 59.31(17) . . ?
O1 C7 Gd1 61.98(17) . . ?
C1 C7 Gd1 163.1(2) . . ?
O3 C8 O4 118.7(3) . . ?
O3 C8 C4 122.3(3) . . ?
O4 C8 C4 118.9(3) . . ?
O3 C8 Gd1 61.42(17) . . ?
O4 C8 Gd1 57.99(16) . . ?
C4 C8 Gd1 168.9(2) . . ?
C11 C9 C10 120.8(3) 3_666 . ?
C11 C9 H9 119.6 3_666 . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 C12 120.3(3) . . ?
C11 C10 C12 119.9(3) . . ?
O8 C11 C9 117.3(4) . 3_666 ?
O8 C11 C10 123.2(4) . . ?
C9 C11 C10 119.5(3) 3_666 . ?
O7 C12 O6 123.4(3) . . ?
O7 C12 C10 118.2(3) . . ?
O6 C12 C10 118.3(3) . . ?


# END of CIF
####################################################################### 
# 
# 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_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1913183'
loop_
_audit_author_name
_audit_author_address
'Carole Daiguebonne'
;INSA Rennes
France
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;

_audit_creation_date             2020-09-09T14:47:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_sum            'C16 H19 O15 Pr'
_chemical_formula_weight         592.22

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

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I a -3'
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_Int_Tables_number      206
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'

_cell_length_a                   26.912(2)
_cell_length_b                   26.912
_cell_length_c                   26.912
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19491(4)
_cell_formula_units_Z            24
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9725
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      27.49
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7056

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

_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.5598
_exptl_absorpt_correction_T_max  0.7456

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.5598  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      -0.004678
_diffrn_orient_matrix_ub_12      0.00178
_diffrn_orient_matrix_ub_13      0.03682
_diffrn_orient_matrix_ub_21      0.025518
_diffrn_orient_matrix_ub_22      0.026941
_diffrn_orient_matrix_ub_23      0.001939
_diffrn_orient_matrix_ub_31      -0.026603
_diffrn_orient_matrix_ub_32      0.02553
_diffrn_orient_matrix_ub_33      -0.004614
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.01
_diffrn_reflns_number            211014
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             3731
_reflns_number_gt                2988
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
;

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2017/1
_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'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3731
_refine_ls_number_parameters     159
_refine_ls_number_restraints     6
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.1222
_refine_ls_wR_factor_ref         0.4051
_refine_ls_wR_factor_gt          0.3309
_refine_ls_goodness_of_fit_ref   1.955
_refine_ls_restrained_S_all      1.953
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         20.489
_refine_diff_density_min         -2.731
_refine_diff_density_rms         0.376

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
Pr Pr -0.218 2.8214 '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_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
Pr1 Pr 0.25 0.75 0.75 0.0244(4) Uani 1 6 d S T P . .
Pr2 Pr 0.33454(2) 0.83454(2) 0.66546(2) 0.0254(4) Uani 1 3 d S T P . .
O1 O 0.24872(19) 0.8033(2) 0.66721(19) 0.0370(11) Uani 1 1 d . . . . .
O2 O 0.2217(2) 0.72598(19) 0.65904(19) 0.0440(13) Uani 1 1 d . . . . .
O3 O 0.16576(19) 0.7778(2) 0.40913(19) 0.0488(14) Uani 1 1 d . . . . .
O4 O 0.1699(2) 0.8579(2) 0.4258(2) 0.0504(14) Uani 1 1 d . . . . .
C8 C 0.2277(2) 0.7674(3) 0.6414(2) 0.0346(13) Uani 1 1 d . . . . .
C4 C 0.2103(2) 0.7801(3) 0.5899(2) 0.0382(14) Uani 1 1 d . . . . .
C1 C 0.1822(3) 0.8016(3) 0.4928(3) 0.0424(16) Uani 1 1 d . . . . .
C7 C 0.1708(2) 0.8125(3) 0.4397(3) 0.0421(17) Uani 1 1 d . . . . .
C6 C 0.1912(3) 0.8395(3) 0.5267(3) 0.0474(18) Uani 1 1 d . . . . .
C2 C 0.1861(4) 0.7520(2) 0.5084(3) 0.044(2) Uani 1 1 d . . . . .
C5 C 0.2080(3) 0.8300(3) 0.5743(3) 0.0433(18) Uani 1 1 d . . . . .
H5 H 0.217376 0.85567 0.595412 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1993(3) 0.7416(3) 0.5578(3) 0.0439(16) Uani 1 1 d . . . . .
H3 H 0.200519 0.708944 0.568901 0.053 Uiso 1 1 calc R U . . .
O5B O 0.1781(7) 0.7140(5) 0.4777(4) 0.078(4) Uani 0.5 1 d . . P . .
H5B H 0.170806 0.724634 0.450066 0.116 Uiso 0.5 1 calc R U P . .
O5A O 0.1924(11) 0.8864(7) 0.5115(9) 0.137(10) Uani 0.5 1 d . . P . .
H5A H 0.181819 0.88808 0.482937 0.205 Uiso 0.5 1 calc R U P . .
OW1 O 0.1865(5) 0.6652(4) 0.3829(5) 0.123(4) Uani 1 1 d . U . . .
OW2 O 0.0776(13) 0.5337(7) 0.4423(6) 0.170(13) Uani 0.5 1 d . . P . .
OW3 O 0.228(2) 0.9621(13) 0.4471(12) 0.44(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
Pr1 O2 2.644(5) 37_566 ?
Pr1 O2 2.644(5) 47_655 ?
Pr1 O2 2.644(5) 11_466 ?
Pr1 O2 2.644(5) 44_465 ?
Pr1 O2 2.644(5) 8_656 ?
Pr1 O2 2.644(5) . ?
Pr1 O1 2.650(5) . ?
Pr1 O1 2.650(5) 37_566 ?
Pr1 O1 2.650(5) 47_655 ?
Pr1 O1 2.650(5) 11_466 ?
Pr1 O1 2.650(5) 8_656 ?
Pr1 O1 2.650(5) 44_465 ?
Pr2 O1 2.458(5) 11_466 ?
Pr2 O1 2.458(5) . ?
Pr2 O1 2.458(5) 8_656 ?
Pr2 O3 2.522(5) 21_455 ?
Pr2 O3 2.522(5) 18_456 ?
Pr2 O3 2.522(5) 15_545 ?
Pr2 O4 2.536(6) 21_455 ?
Pr2 O4 2.536(6) 15_545 ?
Pr2 O4 2.536(6) 18_456 ?
Pr2 C7 2.896(8) 21_455 ?
Pr2 C7 2.896(8) 15_545 ?
Pr2 C7 2.896(8) 18_456 ?
O1 C8 1.317(8) . ?
O2 C8 1.223(9) . ?
O3 C7 1.252(10) . ?
O4 C7 1.278(11) . ?
C8 C4 1.503(9) . ?
C4 C3 1.381(10) . ?
C4 C5 1.406(10) . ?
C1 C6 1.390(11) . ?
C1 C2 1.403(10) . ?
C1 C7 1.490(11) . ?
C6 O5A 1.33(2) . ?
C6 C5 1.383(11) . ?
C2 O5B 1.332(14) . ?
C2 C3 1.404(11) . ?
C5 H5 0.93 . ?
C3 H3 0.93 . ?
O5B H5B 0.82 . ?
O5A H5A 0.82 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pr1 O2 115.00(9) 37_566 47_655 ?
O2 Pr1 O2 65.00(9) 37_566 11_466 ?
O2 Pr1 O2 180.0(2) 47_655 11_466 ?
O2 Pr1 O2 115.00(9) 37_566 44_465 ?
O2 Pr1 O2 115.00(9) 47_655 44_465 ?
O2 Pr1 O2 65.00(9) 11_466 44_465 ?
O2 Pr1 O2 65.00(9) 37_566 8_656 ?
O2 Pr1 O2 65.00(9) 47_655 8_656 ?
O2 Pr1 O2 115.00(9) 11_466 8_656 ?
O2 Pr1 O2 180 44_465 8_656 ?
O2 Pr1 O2 180.0(2) 37_566 . ?
O2 Pr1 O2 65.00(9) 47_655 . ?
O2 Pr1 O2 115.00(9) 11_466 . ?
O2 Pr1 O2 65.00(9) 44_465 . ?
O2 Pr1 O2 115.00(9) 8_656 . ?
O2 Pr1 O1 130.52(15) 37_566 . ?
O2 Pr1 O1 105.21(17) 47_655 . ?
O2 Pr1 O1 74.79(17) 11_466 . ?
O2 Pr1 O1 68.07(16) 44_465 . ?
O2 Pr1 O1 111.93(16) 8_656 . ?
O2 Pr1 O1 49.48(15) . . ?
O2 Pr1 O1 49.47(15) 37_566 37_566 ?
O2 Pr1 O1 74.79(17) 47_655 37_566 ?
O2 Pr1 O1 105.21(17) 11_466 37_566 ?
O2 Pr1 O1 111.93(16) 44_465 37_566 ?
O2 Pr1 O1 68.07(16) 8_656 37_566 ?
O2 Pr1 O1 130.53(15) . 37_566 ?
O1 Pr1 O1 180 . 37_566 ?
O2 Pr1 O1 111.93(16) 37_566 47_655 ?
O2 Pr1 O1 49.47(15) 47_655 47_655 ?
O2 Pr1 O1 130.53(16) 11_466 47_655 ?
O2 Pr1 O1 74.79(17) 44_465 47_655 ?
O2 Pr1 O1 105.21(17) 8_656 47_655 ?
O2 Pr1 O1 68.07(16) . 47_655 ?
O1 Pr1 O1 115.92(18) . 47_655 ?
O1 Pr1 O1 64.08(18) 37_566 47_655 ?
O2 Pr1 O1 68.07(16) 37_566 11_466 ?
O2 Pr1 O1 130.53(16) 47_655 11_466 ?
O2 Pr1 O1 49.47(15) 11_466 11_466 ?
O2 Pr1 O1 105.21(17) 44_465 11_466 ?
O2 Pr1 O1 74.79(17) 8_656 11_466 ?
O2 Pr1 O1 111.93(16) . 11_466 ?
O1 Pr1 O1 64.08(18) . 11_466 ?
O1 Pr1 O1 115.92(18) 37_566 11_466 ?
O1 Pr1 O1 180 47_655 11_466 ?
O2 Pr1 O1 105.21(17) 37_566 8_656 ?
O2 Pr1 O1 68.07(16) 47_655 8_656 ?
O2 Pr1 O1 111.93(16) 11_466 8_656 ?
O2 Pr1 O1 130.53(15) 44_465 8_656 ?
O2 Pr1 O1 49.47(15) 8_656 8_656 ?
O2 Pr1 O1 74.79(17) . 8_656 ?
O1 Pr1 O1 64.08(18) . 8_656 ?
O1 Pr1 O1 115.92(18) 37_566 8_656 ?
O1 Pr1 O1 115.92(18) 47_655 8_656 ?
O1 Pr1 O1 64.08(18) 11_466 8_656 ?
O2 Pr1 O1 74.79(17) 37_566 44_465 ?
O2 Pr1 O1 111.93(16) 47_655 44_465 ?
O2 Pr1 O1 68.07(16) 11_466 44_465 ?
O2 Pr1 O1 49.47(15) 44_465 44_465 ?
O2 Pr1 O1 130.53(15) 8_656 44_465 ?
O2 Pr1 O1 105.21(17) . 44_465 ?
O1 Pr1 O1 115.92(18) . 44_465 ?
O1 Pr1 O1 64.08(18) 37_566 44_465 ?
O1 Pr1 O1 64.08(18) 47_655 44_465 ?
O1 Pr1 O1 115.92(18) 11_466 44_465 ?
O1 Pr1 O1 180 8_656 44_465 ?
O1 Pr2 O1 69.77(19) 11_466 . ?
O1 Pr2 O1 69.77(19) 11_466 8_656 ?
O1 Pr2 O1 69.77(19) . 8_656 ?
O1 Pr2 O3 78.77(17) 11_466 21_455 ?
O1 Pr2 O3 72.73(19) . 21_455 ?
O1 Pr2 O3 137.31(19) 8_656 21_455 ?
O1 Pr2 O3 72.73(19) 11_466 18_456 ?
O1 Pr2 O3 137.31(19) . 18_456 ?
O1 Pr2 O3 78.77(17) 8_656 18_456 ?
O3 Pr2 O3 118.85(5) 21_455 18_456 ?
O1 Pr2 O3 137.31(19) 11_466 15_545 ?
O1 Pr2 O3 78.78(17) . 15_545 ?
O1 Pr2 O3 72.73(19) 8_656 15_545 ?
O3 Pr2 O3 118.85(5) 21_455 15_545 ?
O3 Pr2 O3 118.85(5) 18_456 15_545 ?
O1 Pr2 O4 93.38(18) 11_466 21_455 ?
O1 Pr2 O4 124.22(19) . 21_455 ?
O1 Pr2 O4 153.89(18) 8_656 21_455 ?
O3 Pr2 O4 51.64(18) 21_455 21_455 ?
O3 Pr2 O4 77.15(18) 18_456 21_455 ?
O3 Pr2 O4 128.6(2) 15_545 21_455 ?
O1 Pr2 O4 153.89(18) 11_466 15_545 ?
O1 Pr2 O4 93.38(18) . 15_545 ?
O1 Pr2 O4 124.22(19) 8_656 15_545 ?
O3 Pr2 O4 77.15(18) 21_455 15_545 ?
O3 Pr2 O4 128.6(2) 18_456 15_545 ?
O3 Pr2 O4 51.64(18) 15_545 15_545 ?
O4 Pr2 O4 79.5(2) 21_455 15_545 ?
O1 Pr2 O4 124.22(19) 11_466 18_456 ?
O1 Pr2 O4 153.89(17) . 18_456 ?
O1 Pr2 O4 93.38(18) 8_656 18_456 ?
O3 Pr2 O4 128.6(2) 21_455 18_456 ?
O3 Pr2 O4 51.64(18) 18_456 18_456 ?
O3 Pr2 O4 77.15(18) 15_545 18_456 ?
O4 Pr2 O4 79.5(2) 21_455 18_456 ?
O4 Pr2 O4 79.5(2) 15_545 18_456 ?
O1 Pr2 C7 84.36(18) 11_466 21_455 ?
O1 Pr2 C7 98.1(2) . 21_455 ?
O1 Pr2 C7 153.82(19) 8_656 21_455 ?
O3 Pr2 C7 25.5(2) 21_455 21_455 ?
O3 Pr2 C7 97.8(2) 18_456 21_455 ?
O3 Pr2 C7 129.12(18) 15_545 21_455 ?
O4 Pr2 C7 26.2(2) 21_455 21_455 ?
O4 Pr2 C7 78.28(18) 15_545 21_455 ?
O4 Pr2 C7 104.9(2) 18_456 21_455 ?
O1 Pr2 C7 153.82(19) 11_466 15_545 ?
O1 Pr2 C7 84.36(18) . 15_545 ?
O1 Pr2 C7 98.1(2) 8_656 15_545 ?
O3 Pr2 C7 97.8(2) 21_455 15_545 ?
O3 Pr2 C7 129.12(18) 18_456 15_545 ?
O3 Pr2 C7 25.5(2) 15_545 15_545 ?
O4 Pr2 C7 104.9(2) 21_455 15_545 ?
O4 Pr2 C7 26.2(2) 15_545 15_545 ?
O4 Pr2 C7 78.28(18) 18_456 15_545 ?
C7 Pr2 C7 103.83(18) 21_455 15_545 ?
O1 Pr2 C7 98.1(2) 11_466 18_456 ?
O1 Pr2 C7 153.82(19) . 18_456 ?
O1 Pr2 C7 84.36(18) 8_656 18_456 ?
O3 Pr2 C7 129.12(18) 21_455 18_456 ?
O3 Pr2 C7 25.5(2) 18_456 18_456 ?
O3 Pr2 C7 97.8(2) 15_545 18_456 ?
O4 Pr2 C7 78.28(18) 21_455 18_456 ?
O4 Pr2 C7 104.9(2) 15_545 18_456 ?
O4 Pr2 C7 26.2(2) 18_456 18_456 ?
C7 Pr2 C7 103.83(18) 21_455 18_456 ?
C7 Pr2 C7 103.83(18) 15_545 18_456 ?
C8 O1 Pr2 130.1(4) . . ?
C8 O1 Pr1 93.0(4) . . ?
Pr2 O1 Pr1 100.89(18) . . ?
C8 O2 Pr1 95.6(4) . . ?
C7 O3 Pr2 94.1(5) . 15_545 ?
C7 O4 Pr2 92.8(5) . 15_545 ?
O2 C8 O1 121.4(6) . . ?
O2 C8 C4 121.6(6) . . ?
O1 C8 C4 116.9(6) . . ?
O2 C8 Pr1 60.6(3) . . ?
O1 C8 Pr1 61.2(3) . . ?
C4 C8 Pr1 171.9(4) . . ?
C3 C4 C5 121.3(6) . . ?
C3 C4 C8 118.2(6) . . ?
C5 C4 C8 120.4(6) . . ?
C6 C1 C2 119.3(7) . . ?
C6 C1 C7 121.4(7) . . ?
C2 C1 C7 119.3(7) . . ?
O3 C7 O4 121.1(7) . . ?
O3 C7 C1 120.4(7) . . ?
O4 C7 C1 118.3(7) . . ?
O3 C7 Pr2 60.3(4) . 15_545 ?
O4 C7 Pr2 61.0(4) . 15_545 ?
C1 C7 Pr2 171.0(5) . 15_545 ?
O5A C6 C5 117.1(11) . . ?
O5A C6 C1 120.0(11) . . ?
C5 C6 C1 121.9(7) . . ?
O5B C2 C1 122.2(8) . . ?
O5B C2 C3 118.4(8) . . ?
C1 C2 C3 119.4(7) . . ?
C6 C5 C4 117.9(7) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C2 O5B H5B 109.5 . . ?
C6 O5A H5A 109.5 . . ?


# END of CIF
