# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_MDAF-4Dy
_database_code_depnum_ccdc_archive 'CCDC 2065604'
loop_
_audit_author_name
_audit_author_address
'Qian Zou'
;Nanjing University
China
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C31 H26 Dy O9 P2 [+ 5 (H2 O)]'
_chemical_formula_sum            'C31 H26 Dy O9 P2'
_chemical_formula_weight         766.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.5729(6)
_cell_length_b                   13.8260(10)
_cell_length_c                   14.8032(10)
_cell_angle_alpha                63.398(2)
_cell_angle_beta                 75.488(2)
_cell_angle_gamma                88.549(2)
_cell_volume                     1687.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6062
_cell_measurement_theta_min      2.208
_cell_measurement_theta_max      25.387

_exptl_crystal_description       rhombic
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.357
_shelx_estimated_absorpt_T_min   0.538
_shelx_estimated_absorpt_T_max   0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 4K
_diffrn_reflns_number            12449
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.209
_diffrn_reflns_theta_max         25.421
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6160
_reflns_number_gt                5399
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX 3'
_computing_cell_refinement       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+1.0460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6160
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version = 211220)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.017 0.000 0.000 429 154 '10 (H2 O)'
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT420_MDAF-4Dy            
;
PROBLEM: D-H Bond Without Acceptor O1W --H1WA . Please Check
RESPONSE: The lattice molecules are disordered and squeezed and 
hence this problem arises due to the lack of H-bonding interactions between O  
and the squeezed  lattice molecules.  
;
# end Validation Reply Form

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
Dy1 Dy 0.70755(2) -0.00171(2) 0.44839(2) 0.01580(7) Uani 1 1 d . . . . .
P1 P 0.48583(12) 0.14670(9) 0.58522(9) 0.0181(3) Uani 1 1 d . . . . .
P2 P 0.49455(11) 0.17893(9) 0.29267(8) 0.0174(3) Uani 1 1 d . . . . .
O1 O 0.3226(3) 0.1261(2) 0.6159(2) 0.0210(7) Uani 1 1 d . . . . .
O2 O 0.5462(3) 0.0694(2) 0.5410(2) 0.0182(7) Uani 1 1 d . . . . .
O3 O 0.5410(4) 0.1304(3) 0.6807(2) 0.0305(8) Uani 1 1 d . . . . .
H3A H 0.506417 0.069317 0.731223 0.046 Uiso 1 1 calc R U . . .
O4 O 0.3667(3) 0.1466(2) 0.3883(2) 0.0185(7) Uani 1 1 d . . . . .
O5 O 0.6360(3) 0.1366(2) 0.3151(2) 0.0211(7) Uani 1 1 d . . . . .
O6 O 0.4554(3) 0.1400(3) 0.2164(2) 0.0251(7) Uani 1 1 d . . . . .
H6A H 0.438861 0.071970 0.246715 0.038 Uiso 1 1 calc R U . . .
O7 O 0.8650(3) 0.0886(3) 0.4916(3) 0.0283(8) Uani 1 1 d . . . . .
O8 O 1.0784(3) 0.0937(2) 0.5265(2) 0.0237(7) Uani 1 1 d . . . . .
O1W O 0.8995(3) 0.0774(3) 0.2838(3) 0.0394(10) Uani 1 1 d G . . . .
H1WA H 0.878281 0.129374 0.226395 0.059 Uiso 1 1 d G U . . .
H1WB H 0.991467 0.060771 0.270497 0.059 Uiso 1 1 d G U . . .
C1 C 0.5668(4) 0.2798(3) 0.4823(3) 0.0159(9) Uani 1 1 d . . . . .
H1A H 0.671862 0.279670 0.477255 0.019 Uiso 1 1 calc R U . . .
H1B H 0.556360 0.281639 0.416648 0.019 Uiso 1 1 calc R U . . .
C2 C 0.5270(4) 0.3914(3) 0.4756(3) 0.0149(9) Uani 1 1 d . . . . .
C3 C 0.3813(4) 0.4230(3) 0.4518(3) 0.0149(9) Uani 1 1 d . . . . .
C4 C 0.2795(4) 0.3538(4) 0.4502(3) 0.0203(10) Uani 1 1 d . . . . .
H4 H 0.298721 0.281198 0.464929 0.024 Uiso 1 1 calc R U . . .
C5 C 0.1501(5) 0.3904(4) 0.4271(3) 0.0233(10) Uani 1 1 d . . . . .
H5 H 0.081536 0.342762 0.425975 0.028 Uiso 1 1 calc R U . . .
C6 C 0.1206(4) 0.4950(4) 0.4059(3) 0.0210(10) Uani 1 1 d . . . . .
H6 H 0.031448 0.519255 0.391116 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2210(4) 0.5647(4) 0.4061(3) 0.0191(10) Uani 1 1 d . . . . .
H7 H 0.200077 0.636844 0.392007 0.023 Uiso 1 1 calc R U . . .
C8 C 0.3524(4) 0.5305(3) 0.4267(3) 0.0146(9) Uani 1 1 d . . . . .
C9 C 0.4691(4) 0.6082(3) 0.4165(3) 0.0160(9) Uani 1 1 d . . . . .
H9 H 0.448297 0.682784 0.369828 0.019 Uiso 1 1 calc R U . . .
C10 C 0.6106(4) 0.5879(3) 0.3579(3) 0.0163(9) Uani 1 1 d . . . . .
C11 C 0.7074(5) 0.6736(4) 0.2759(3) 0.0251(11) Uani 1 1 d . . . . .
H11 H 0.685521 0.746366 0.257445 0.030 Uiso 1 1 calc R U . . .
C12 C 0.8354(5) 0.6536(4) 0.2211(3) 0.0286(12) Uani 1 1 d . . . . .
H12 H 0.901352 0.712489 0.165793 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8667(5) 0.5480(4) 0.2470(3) 0.0230(11) Uani 1 1 d . . . . .
H13 H 0.954676 0.533974 0.209946 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7690(4) 0.4619(4) 0.3276(3) 0.0187(10) Uani 1 1 d . . . . .
H14 H 0.789876 0.389286 0.344085 0.022 Uiso 1 1 calc R U . . .
C15 C 0.6420(4) 0.4807(4) 0.3840(3) 0.0169(10) Uani 1 1 d . . . . .
C16 C 0.5295(4) 0.3275(3) 0.2241(3) 0.0180(10) Uani 1 1 d . . . . .
H16A H 0.468313 0.355143 0.270371 0.022 Uiso 1 1 calc R U . . .
H16B H 0.631550 0.345478 0.218918 0.022 Uiso 1 1 calc R U . . .
C17 C 0.5067(4) 0.3948(3) 0.1135(3) 0.0179(10) Uani 1 1 d . . . . .
C18 C 0.3479(4) 0.3827(3) 0.1128(3) 0.0156(9) Uani 1 1 d . . . . .
C19 C 0.2340(4) 0.3360(4) 0.2029(3) 0.0214(10) Uani 1 1 d . . . . .
H19 H 0.252178 0.308057 0.269825 0.026 Uiso 1 1 calc R U . . .
C20 C 0.0925(5) 0.3299(4) 0.1951(4) 0.0271(12) Uani 1 1 d . . . . .
H20 H 0.014876 0.297066 0.257135 0.032 Uiso 1 1 calc R U . . .
C21 C 0.0644(5) 0.3705(4) 0.0997(4) 0.0298(12) Uani 1 1 d . . . . .
H21 H -0.032387 0.366481 0.095325 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1788(5) 0.4184(4) 0.0080(4) 0.0243(11) Uani 1 1 d . . . . .
H22 H 0.160114 0.445298 -0.058792 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3192(4) 0.4262(3) 0.0154(3) 0.0183(10) Uani 1 1 d . . . . .
C24 C 0.4465(4) 0.4788(4) -0.0819(3) 0.0182(10) Uani 1 1 d . . . . .
H24 H 0.415212 0.478881 -0.141484 0.022 Uiso 1 1 calc R U . . .
C25 C 0.5690(5) 0.4071(3) -0.0652(3) 0.0188(10) Uani 1 1 d . . . . .
C26 C 0.6492(5) 0.3847(4) -0.1442(3) 0.0244(11) Uani 1 1 d . . . . .
H26 H 0.625381 0.412624 -0.209330 0.029 Uiso 1 1 calc R U . . .
C27 C 0.7639(5) 0.3218(4) -0.1286(4) 0.0318(12) Uani 1 1 d . . . . .
H27 H 0.820169 0.307534 -0.183289 0.038 Uiso 1 1 calc R U . . .
C28 C 0.7960(5) 0.2797(4) -0.0326(4) 0.0284(12) Uani 1 1 d . . . . .
H28 H 0.873437 0.235258 -0.020818 0.034 Uiso 1 1 calc R U . . .
C29 C 0.7155(4) 0.3023(4) 0.0460(3) 0.0211(10) Uani 1 1 d . . . . .
H29 H 0.739500 0.274515 0.110995 0.025 Uiso 1 1 calc R U . . .
C30 C 0.5993(4) 0.3654(3) 0.0312(3) 0.0156(9) Uani 1 1 d . . . . .
C31 C 0.9842(4) 0.0527(3) 0.5044(3) 0.0213(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O4 2.288(3) 2_656 ?
Dy1 O5 2.291(3) . ?
Dy1 O2 2.302(3) . ?
Dy1 O7 2.353(3) . ?
Dy1 O1 2.360(3) 2_656 ?
Dy1 O8 2.405(3) 2_756 ?
Dy1 O1W 2.446(3) . ?
Dy1 O2 2.568(3) 2_656 ?
Dy1 P1 3.0390(13) 2_656 ?
Dy1 Dy1 3.8909(4) 2_656 ?
P1 O1 1.510(3) . ?
P1 O2 1.520(3) . ?
P1 O3 1.553(3) . ?
P1 C1 1.811(4) . ?
P2 O4 1.515(3) . ?
P2 O5 1.516(3) . ?
P2 O6 1.572(3) . ?
P2 C16 1.833(4) . ?
O3 H3A 0.8400 . ?
O6 H6A 0.8400 . ?
O7 C31 1.257(5) . ?
O8 C31 1.258(5) . ?
O1W H1WA 0.9007 . ?
O1W H1WB 0.9002 . ?
C1 C2 1.545(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.529(5) . ?
C2 C15 1.548(5) . ?
C2 C9 1.609(6) 2_666 ?
C3 C4 1.395(6) . ?
C3 C8 1.400(6) . ?
C4 C5 1.391(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.502(6) . ?
C9 C10 1.509(5) . ?
C9 H9 1.0000 . ?
C10 C11 1.393(6) . ?
C10 C15 1.399(6) . ?
C11 C12 1.386(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(6) . ?
C14 H14 0.9500 . ?
C16 C17 1.548(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C30 1.523(6) . ?
C17 C18 1.536(5) . ?
C17 C24 1.637(6) 2_665 ?
C18 C19 1.386(6) . ?
C18 C23 1.390(6) . ?
C19 C20 1.395(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.362(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.521(6) . ?
C24 C25 1.511(6) . ?
C24 H24 1.0000 . ?
C25 C26 1.384(6) . ?
C25 C30 1.384(6) . ?
C26 C27 1.384(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(6) . ?
C29 H29 0.9500 . ?
C31 C31 1.535(9) 2_756 ?

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 Dy1 O5 145.81(9) 2_656 . ?
O4 Dy1 O2 77.31(10) 2_656 . ?
O5 Dy1 O2 79.37(10) . . ?
O4 Dy1 O7 95.84(11) 2_656 . ?
O5 Dy1 O7 103.59(11) . . ?
O2 Dy1 O7 78.44(11) . . ?
O4 Dy1 O1 85.94(11) 2_656 2_656 ?
O5 Dy1 O1 91.97(11) . 2_656 ?
O2 Dy1 O1 132.84(10) . 2_656 ?
O7 Dy1 O1 147.73(10) . 2_656 ?
O4 Dy1 O8 75.52(10) 2_656 2_756 ?
O5 Dy1 O8 137.82(10) . 2_756 ?
O2 Dy1 O8 134.23(10) . 2_756 ?
O7 Dy1 O8 68.59(11) . 2_756 ?
O1 Dy1 O8 80.84(10) 2_656 2_756 ?
O4 Dy1 O1W 144.98(11) 2_656 . ?
O5 Dy1 O1W 67.24(10) . . ?
O2 Dy1 O1W 134.23(12) . . ?
O7 Dy1 O1W 79.98(13) . . ?
O1 Dy1 O1W 80.35(12) 2_656 . ?
O8 Dy1 O1W 70.58(11) 2_756 . ?
O4 Dy1 O2 75.55(9) 2_656 2_656 ?
O5 Dy1 O2 74.23(9) . 2_656 ?
O2 Dy1 O2 74.08(12) . 2_656 ?
O7 Dy1 O2 152.38(11) . 2_656 ?
O1 Dy1 O2 59.04(9) 2_656 2_656 ?
O8 Dy1 O2 131.48(10) 2_756 2_656 ?
O1W Dy1 O2 121.99(11) . 2_656 ?
O4 Dy1 P1 77.53(8) 2_656 2_656 ?
O5 Dy1 P1 84.16(8) . 2_656 ?
O2 Dy1 P1 103.69(8) . 2_656 ?
O7 Dy1 P1 172.24(7) . 2_656 ?
O1 Dy1 P1 29.18(7) 2_656 2_656 ?
O8 Dy1 P1 105.47(8) 2_756 2_656 ?
O1W Dy1 P1 103.07(10) . 2_656 ?
O2 Dy1 P1 29.98(7) 2_656 2_656 ?
O4 Dy1 Dy1 72.86(7) 2_656 2_656 ?
O5 Dy1 Dy1 73.23(7) . 2_656 ?
O2 Dy1 Dy1 39.40(7) . 2_656 ?
O7 Dy1 Dy1 117.79(8) . 2_656 ?
O1 Dy1 Dy1 93.60(7) 2_656 2_656 ?
O8 Dy1 Dy1 148.20(7) 2_756 2_656 ?
O1W Dy1 Dy1 139.67(8) . 2_656 ?
O2 Dy1 Dy1 34.68(7) 2_656 2_656 ?
P1 Dy1 Dy1 64.42(2) 2_656 2_656 ?
O1 P1 O2 106.95(18) . . ?
O1 P1 O3 110.84(18) . . ?
O2 P1 O3 112.12(17) . . ?
O1 P1 C1 117.26(17) . . ?
O2 P1 C1 104.14(18) . . ?
O3 P1 C1 105.46(19) . . ?
O1 P1 Dy1 49.63(13) . 2_656 ?
O2 P1 Dy1 57.60(11) . 2_656 ?
O3 P1 Dy1 132.45(13) . 2_656 ?
C1 P1 Dy1 122.07(15) . 2_656 ?
O4 P2 O5 115.34(16) . . ?
O4 P2 O6 109.10(18) . . ?
O5 P2 O6 109.07(19) . . ?
O4 P2 C16 108.84(19) . . ?
O5 P2 C16 106.03(18) . . ?
O6 P2 C16 108.23(18) . . ?
P1 O1 Dy1 101.19(16) . 2_656 ?
P1 O2 Dy1 159.48(18) . . ?
P1 O2 Dy1 92.42(13) . 2_656 ?
Dy1 O2 Dy1 105.92(12) . 2_656 ?
P1 O3 H3A 109.5 . . ?
P2 O4 Dy1 136.39(16) . 2_656 ?
P2 O5 Dy1 137.27(16) . . ?
P2 O6 H6A 109.5 . . ?
C31 O7 Dy1 119.5(3) . . ?
C31 O8 Dy1 117.7(3) . 2_756 ?
Dy1 O1W H1WA 118.3 . . ?
Dy1 O1W H1WB 129.0 . . ?
H1WA O1W H1WB 112.7 . . ?
C2 C1 P1 127.4(3) . . ?
C2 C1 H1A 105.5 . . ?
P1 C1 H1A 105.5 . . ?
C2 C1 H1B 105.5 . . ?
P1 C1 H1B 105.5 . . ?
H1A C1 H1B 106.0 . . ?
C3 C2 C1 114.7(4) . . ?
C3 C2 C15 105.5(3) . . ?
C1 C2 C15 108.6(3) . . ?
C3 C2 C9 110.5(3) . 2_666 ?
C1 C2 C9 108.5(3) . 2_666 ?
C15 C2 C9 108.9(3) . 2_666 ?
C4 C3 C8 118.7(4) . . ?
C4 C3 C2 124.7(4) . . ?
C8 C3 C2 116.6(4) . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 120.7(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 119.9(4) . . ?
C7 C8 C9 121.4(4) . . ?
C3 C8 C9 118.6(4) . . ?
C8 C9 C10 107.4(4) . . ?
C8 C9 C2 115.0(3) . 2_666 ?
C10 C9 C2 114.5(3) . 2_666 ?
C8 C9 H9 106.5 . . ?
C10 C9 H9 106.5 . . ?
C2 C9 H9 106.5 2_666 . ?
C11 C10 C15 119.6(4) . . ?
C11 C10 C9 121.2(4) . . ?
C15 C10 C9 119.2(4) . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C10 119.3(4) . . ?
C14 C15 C2 125.1(4) . . ?
C10 C15 C2 115.6(4) . . ?
C17 C16 P2 121.6(3) . . ?
C17 C16 H16A 106.9 . . ?
P2 C16 H16A 106.9 . . ?
C17 C16 H16B 106.9 . . ?
P2 C16 H16B 106.9 . . ?
H16A C16 H16B 106.7 . . ?
C30 C17 C18 107.4(4) . . ?
C30 C17 C16 113.5(3) . . ?
C18 C17 C16 112.3(3) . . ?
C30 C17 C24 109.1(3) . 2_665 ?
C18 C17 C24 109.4(3) . 2_665 ?
C16 C17 C24 105.1(4) . 2_665 ?
C19 C18 C23 119.4(4) . . ?
C19 C18 C17 123.7(4) . . ?
C23 C18 C17 116.9(4) . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.9(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C18 120.5(4) . . ?
C22 C23 C24 121.5(4) . . ?
C18 C23 C24 118.1(4) . . ?
C25 C24 C23 108.1(3) . . ?
C25 C24 C17 113.6(3) . 2_665 ?
C23 C24 C17 112.9(4) . 2_665 ?
C25 C24 H24 107.3 . . ?
C23 C24 H24 107.3 . . ?
C17 C24 H24 107.3 2_665 . ?
C26 C25 C30 121.0(4) . . ?
C26 C25 C24 121.0(4) . . ?
C30 C25 C24 117.9(4) . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 119.5(5) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 121.0(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 118.3(4) . . ?
C25 C30 C17 117.7(4) . . ?
C29 C30 C17 124.0(4) . . ?
O7 C31 O8 125.8(5) . . ?
O7 C31 C31 117.2(5) . 2_756 ?
O8 C31 C31 117.0(4) . 2_756 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 Dy1 -6.14(17) . . . 2_656 ?
O3 P1 O1 Dy1 -128.63(16) . . . 2_656 ?
C1 P1 O1 Dy1 110.2(2) . . . 2_656 ?
O1 P1 O2 Dy1 159.2(4) . . . . ?
O3 P1 O2 Dy1 -79.1(5) . . . . ?
C1 P1 O2 Dy1 34.4(5) . . . . ?
Dy1 P1 O2 Dy1 153.6(5) 2_656 . . . ?
O1 P1 O2 Dy1 5.54(16) . . . 2_656 ?
O3 P1 O2 Dy1 127.22(15) . . . 2_656 ?
C1 P1 O2 Dy1 -119.25(15) . . . 2_656 ?
O5 P2 O4 Dy1 -30.7(4) . . . 2_656 ?
O6 P2 O4 Dy1 92.5(3) . . . 2_656 ?
C16 P2 O4 Dy1 -149.7(3) . . . 2_656 ?
O4 P2 O5 Dy1 21.4(4) . . . . ?
O6 P2 O5 Dy1 -101.8(3) . . . . ?
C16 P2 O5 Dy1 141.9(3) . . . . ?
O1 P1 C1 C2 51.7(4) . . . . ?
O2 P1 C1 C2 169.6(3) . . . . ?
O3 P1 C1 C2 -72.2(4) . . . . ?
Dy1 P1 C1 C2 109.2(4) 2_656 . . . ?
P1 C1 C2 C3 -71.8(5) . . . . ?
P1 C1 C2 C15 170.5(3) . . . . ?
P1 C1 C2 C9 52.2(5) . . . 2_666 ?
C1 C2 C3 C4 8.7(6) . . . . ?
C15 C2 C3 C4 128.2(4) . . . . ?
C9 C2 C3 C4 -114.2(5) 2_666 . . . ?
C1 C2 C3 C8 -169.0(3) . . . . ?
C15 C2 C3 C8 -49.5(5) . . . . ?
C9 C2 C3 C8 68.1(5) 2_666 . . . ?
C8 C3 C4 C5 -2.0(6) . . . . ?
C2 C3 C4 C5 -179.6(4) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C4 C5 C6 C7 0.9(7) . . . . ?
C5 C6 C7 C8 0.6(6) . . . . ?
C6 C7 C8 C3 -2.7(6) . . . . ?
C6 C7 C8 C9 173.7(4) . . . . ?
C4 C3 C8 C7 3.4(6) . . . . ?
C2 C3 C8 C7 -178.8(4) . . . . ?
C4 C3 C8 C9 -173.1(4) . . . . ?
C2 C3 C8 C9 4.7(6) . . . . ?
C7 C8 C9 C10 -134.5(4) . . . . ?
C3 C8 C9 C10 42.0(5) . . . . ?
C7 C8 C9 C2 96.9(4) . . . 2_666 ?
C3 C8 C9 C2 -86.7(5) . . . 2_666 ?
C8 C9 C10 C11 134.0(4) . . . . ?
C2 C9 C10 C11 -97.0(5) 2_666 . . . ?
C8 C9 C10 C15 -43.4(5) . . . . ?
C2 C9 C10 C15 85.6(5) 2_666 . . . ?
C15 C10 C11 C12 -1.0(7) . . . . ?
C9 C10 C11 C12 -178.4(4) . . . . ?
C10 C11 C12 C13 0.7(7) . . . . ?
C11 C12 C13 C14 0.5(7) . . . . ?
C12 C13 C14 C15 -1.5(7) . . . . ?
C13 C14 C15 C10 1.2(6) . . . . ?
C13 C14 C15 C2 -179.3(4) . . . . ?
C11 C10 C15 C14 0.0(6) . . . . ?
C9 C10 C15 C14 177.5(4) . . . . ?
C11 C10 C15 C2 -179.5(4) . . . . ?
C9 C10 C15 C2 -2.0(6) . . . . ?
C3 C2 C15 C14 -131.6(4) . . . . ?
C1 C2 C15 C14 -8.2(6) . . . . ?
C9 C2 C15 C14 109.8(5) 2_666 . . . ?
C3 C2 C15 C10 47.9(5) . . . . ?
C1 C2 C15 C10 171.3(4) . . . . ?
C9 C2 C15 C10 -70.8(4) 2_666 . . . ?
O4 P2 C16 C17 -113.5(3) . . . . ?
O5 P2 C16 C17 121.9(3) . . . . ?
O6 P2 C16 C17 5.0(4) . . . . ?
P2 C16 C17 C30 -59.6(5) . . . . ?
P2 C16 C17 C18 62.4(5) . . . . ?
P2 C16 C17 C24 -178.8(3) . . . 2_665 ?
C30 C17 C18 C19 137.9(4) . . . . ?
C16 C17 C18 C19 12.4(6) . . . . ?
C24 C17 C18 C19 -103.9(5) 2_665 . . . ?
C30 C17 C18 C23 -45.1(5) . . . . ?
C16 C17 C18 C23 -170.6(4) . . . . ?
C24 C17 C18 C23 73.2(5) 2_665 . . . ?
C23 C18 C19 C20 2.0(7) . . . . ?
C17 C18 C19 C20 178.9(4) . . . . ?
C18 C19 C20 C21 -0.7(8) . . . . ?
C19 C20 C21 C22 0.5(8) . . . . ?
C20 C21 C22 C23 -1.5(8) . . . . ?
C21 C22 C23 C18 2.8(7) . . . . ?
C21 C22 C23 C24 -179.2(4) . . . . ?
C19 C18 C23 C22 -3.1(7) . . . . ?
C17 C18 C23 C22 179.8(4) . . . . ?
C19 C18 C23 C24 178.9(4) . . . . ?
C17 C18 C23 C24 1.7(6) . . . . ?
C22 C23 C24 C25 -135.1(5) . . . . ?
C18 C23 C24 C25 42.9(6) . . . . ?
C22 C23 C24 C17 98.3(5) . . . 2_665 ?
C18 C23 C24 C17 -83.7(5) . . . 2_665 ?
C23 C24 C25 C26 136.6(4) . . . . ?
C17 C24 C25 C26 -97.2(5) 2_665 . . . ?
C23 C24 C25 C30 -44.0(6) . . . . ?
C17 C24 C25 C30 82.2(5) 2_665 . . . ?
C30 C25 C26 C27 -1.5(7) . . . . ?
C24 C25 C26 C27 177.9(4) . . . . ?
C25 C26 C27 C28 1.2(8) . . . . ?
C26 C27 C28 C29 -1.2(8) . . . . ?
C27 C28 C29 C30 1.4(7) . . . . ?
C26 C25 C30 C29 1.6(7) . . . . ?
C24 C25 C30 C29 -177.8(4) . . . . ?
C26 C25 C30 C17 179.5(4) . . . . ?
C24 C25 C30 C17 0.1(6) . . . . ?
C28 C29 C30 C25 -1.6(7) . . . . ?
C28 C29 C30 C17 -179.3(4) . . . . ?
C18 C17 C30 C25 44.4(5) . . . . ?
C16 C17 C30 C25 169.1(4) . . . . ?
C24 C17 C30 C25 -74.1(5) 2_665 . . . ?
C18 C17 C30 C29 -137.8(4) . . . . ?
C16 C17 C30 C29 -13.1(6) . . . . ?
C24 C17 C30 C29 103.7(4) 2_665 . . . ?
Dy1 O7 C31 O8 179.2(3) . . . . ?
Dy1 O7 C31 C31 -2.8(6) . . . 2_756 ?
Dy1 O8 C31 O7 178.0(3) 2_756 . . . ?
Dy1 O8 C31 C31 0.0(6) 2_756 . . 2_756 ?

_refine_diff_density_max         1.215
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.116



####################################################################### 
# 
# 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_MDAF-4Gd
_database_code_depnum_ccdc_archive 'CCDC 2065605'
loop_
_audit_author_name
_audit_author_address
'Qian Zou'
;Nanjing University
China
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C31 H26 Gd O9 P2 [+ 5 (H2 O)]'
_chemical_formula_sum            'C31 H26 Gd O9 P2'
_chemical_formula_weight         761.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.6423(8)
_cell_length_b                   13.8366(13)
_cell_length_c                   14.8249(13)
_cell_angle_alpha                63.687(2)
_cell_angle_beta                 75.327(2)
_cell_angle_gamma                88.631(3)
_cell_volume                     1706.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5741
_cell_measurement_theta_min      2.336
_cell_measurement_theta_max      25.376

_exptl_crystal_description       rhombic
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.085
_shelx_estimated_absorpt_T_min   0.657
_shelx_estimated_absorpt_T_max   0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 4K
_diffrn_reflns_number            10334
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.337
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             5906
_reflns_number_gt                5149
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX 3'
_computing_cell_refinement       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+0.4629P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5906
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version = 211220)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.017 0.000 0.000 418 149 '10 (H2O)'
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT420_MDAF-4Gd            
;
PROBLEM: D-H Bond Without Acceptor O1W --H1WA . Please Check
RESPONSE: The lattice molecules are disordered and squeezed and 
hence this problem arises due to the lack of H-bonding interactions between O  
and the squeezed  lattice molecules.  
;
# end Validation Reply Form

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 0.70828(2) -0.00052(2) 0.44648(2) 0.01708(8) Uani 1 1 d . . . . .
P1 P 0.48552(13) 0.14769(10) 0.58556(10) 0.0206(3) Uani 1 1 d . . . . .
P2 P 0.49267(13) 0.17979(10) 0.29250(9) 0.0191(3) Uani 1 1 d . . . . .
O1 O 0.3232(3) 0.1272(3) 0.6173(2) 0.0238(7) Uani 1 1 d . . . . .
O2 O 0.5447(3) 0.0698(2) 0.5417(2) 0.0206(7) Uani 1 1 d . . . . .
O3 O 0.5413(4) 0.1319(3) 0.6807(3) 0.0343(9) Uani 1 1 d . . . . .
H3A H 0.505572 0.071723 0.731489 0.051 Uiso 1 1 calc R U . . .
O4 O 0.3668(3) 0.1474(2) 0.3876(2) 0.0204(7) Uani 1 1 d . . . . .
O5 O 0.6329(3) 0.1386(3) 0.3131(2) 0.0245(8) Uani 1 1 d . . . . .
O6 O 0.4526(4) 0.1409(3) 0.2159(3) 0.0305(8) Uani 1 1 d . . . . .
H6A H 0.442591 0.072875 0.243893 0.046 Uiso 1 1 calc R U . . .
O7 O 0.8663(3) 0.0889(3) 0.4916(3) 0.0304(8) Uani 1 1 d . . . . .
O8 O 1.0753(3) 0.0913(3) 0.5302(3) 0.0261(8) Uani 1 1 d . . . . .
O1W O 0.8998(4) 0.0809(3) 0.2809(3) 0.0412(10) Uani 1 1 d G . . . .
H1WA H 0.865748 0.080324 0.229376 0.062 Uiso 1 1 d G U . . .
H1WB H 0.996185 0.078468 0.268471 0.062 Uiso 1 1 d G U . . .
C1 C 0.5651(5) 0.2794(4) 0.4834(4) 0.0207(10) Uani 1 1 d . . . . .
H1A H 0.669631 0.279161 0.477669 0.025 Uiso 1 1 calc R U . . .
H1B H 0.553890 0.280764 0.418306 0.025 Uiso 1 1 calc R U . . .
C2 C 0.5274(5) 0.3916(4) 0.4760(3) 0.0166(9) Uani 1 1 d . . . . .
C3 C 0.3814(4) 0.4226(4) 0.4519(3) 0.0170(10) Uani 1 1 d . . . . .
C4 C 0.2807(5) 0.3539(4) 0.4509(4) 0.0227(10) Uani 1 1 d . . . . .
H4 H 0.300154 0.281624 0.465370 0.027 Uiso 1 1 calc R U . . .
C5 C 0.1510(5) 0.3892(4) 0.4290(4) 0.0250(11) Uani 1 1 d . . . . .
H5 H 0.082458 0.340938 0.429050 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1224(5) 0.4940(4) 0.4074(4) 0.0242(11) Uani 1 1 d . . . . .
H6 H 0.033651 0.518132 0.393258 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2237(5) 0.5642(4) 0.4062(3) 0.0207(10) Uani 1 1 d . . . . .
H7 H 0.204020 0.636557 0.391023 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3532(5) 0.5301(4) 0.4270(3) 0.0164(9) Uani 1 1 d . . . . .
C9 C 0.4694(5) 0.6083(4) 0.4158(3) 0.0178(10) Uani 1 1 d . . . . .
H9 H 0.448966 0.682510 0.369282 0.021 Uiso 1 1 calc R U . . .
C10 C 0.6116(5) 0.5876(4) 0.3581(3) 0.0178(10) Uani 1 1 d . . . . .
C11 C 0.7079(5) 0.6724(4) 0.2769(4) 0.0245(11) Uani 1 1 d . . . . .
H11 H 0.686403 0.745116 0.258000 0.029 Uiso 1 1 calc R U . . .
C12 C 0.8354(5) 0.6515(4) 0.2232(4) 0.0299(12) Uani 1 1 d . . . . .
H12 H 0.902069 0.709843 0.168488 0.036 Uiso 1 1 calc R U . . .
C13 C 0.8656(5) 0.5462(4) 0.2491(4) 0.0256(11) Uani 1 1 d . . . . .
H13 H 0.952918 0.531947 0.212183 0.031 Uiso 1 1 calc R U . . .
C14 C 0.7690(5) 0.4615(4) 0.3286(4) 0.0222(10) Uani 1 1 d . . . . .
H14 H 0.789970 0.389049 0.345386 0.027 Uiso 1 1 calc R U . . .
C15 C 0.6414(5) 0.4807(4) 0.3846(3) 0.0175(10) Uani 1 1 d . . . . .
C16 C 0.5259(5) 0.3282(4) 0.2237(3) 0.0207(10) Uani 1 1 d . . . . .
H16A H 0.463779 0.355588 0.269724 0.025 Uiso 1 1 calc R U . . .
H16B H 0.626730 0.346794 0.219080 0.025 Uiso 1 1 calc R U . . .
C17 C 0.5049(5) 0.3946(4) 0.1139(4) 0.0233(11) Uani 1 1 d . . . . .
C18 C 0.3472(5) 0.3828(4) 0.1134(4) 0.0227(11) Uani 1 1 d . . . . .
C19 C 0.2332(5) 0.3375(4) 0.2025(4) 0.0270(11) Uani 1 1 d . . . . .
H19 H 0.251058 0.309999 0.269255 0.032 Uiso 1 1 calc R U . . .
C20 C 0.0933(6) 0.3317(4) 0.1958(4) 0.0315(12) Uani 1 1 d . . . . .
H20 H 0.015797 0.300364 0.257653 0.038 Uiso 1 1 calc R U . . .
C21 C 0.0665(6) 0.3718(4) 0.0983(5) 0.0367(13) Uani 1 1 d . . . . .
H21 H -0.029092 0.367182 0.093192 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1808(6) 0.4187(4) 0.0085(4) 0.0328(12) Uani 1 1 d . . . . .
H22 H 0.162560 0.446575 -0.058145 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3194(5) 0.4252(4) 0.0149(4) 0.0251(11) Uani 1 1 d . . . . .
C24 C 0.4465(5) 0.4781(4) -0.0812(4) 0.0246(11) Uani 1 1 d . . . . .
H24 H 0.416208 0.478034 -0.140938 0.029 Uiso 1 1 calc R U . . .
C25 C 0.5666(5) 0.4070(4) -0.0650(4) 0.0249(11) Uani 1 1 d . . . . .
C26 C 0.6488(6) 0.3852(4) -0.1443(4) 0.0301(12) Uani 1 1 d . . . . .
H26 H 0.627201 0.413765 -0.209934 0.036 Uiso 1 1 calc R U . . .
C27 C 0.7627(6) 0.3216(5) -0.1277(4) 0.0387(14) Uani 1 1 d . . . . .
H27 H 0.817791 0.305459 -0.181422 0.046 Uiso 1 1 calc R U . . .
C28 C 0.7952(6) 0.2819(5) -0.0327(4) 0.0365(14) Uani 1 1 d . . . . .
H28 H 0.873190 0.238884 -0.021092 0.044 Uiso 1 1 calc R U . . .
C29 C 0.7141(5) 0.3050(4) 0.0450(4) 0.0271(11) Uani 1 1 d . . . . .
H29 H 0.738610 0.278460 0.109445 0.033 Uiso 1 1 calc R U . . .
C30 C 0.5981(5) 0.3656(4) 0.0320(4) 0.0227(11) Uani 1 1 d . . . . .
C31 C 0.9838(5) 0.0519(4) 0.5066(4) 0.0243(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O5 2.331(3) . ?
Gd1 O4 2.332(3) 2_656 ?
Gd1 O2 2.333(3) . ?
Gd1 O7 2.376(4) . ?
Gd1 O1 2.387(3) 2_656 ?
Gd1 O8 2.430(3) 2_756 ?
Gd1 O1W 2.461(3) . ?
Gd1 O2 2.578(3) 2_656 ?
Gd1 P1 3.0584(13) 2_656 ?
Gd1 Gd1 3.9294(5) 2_656 ?
P1 O1 1.511(3) . ?
P1 O2 1.522(3) . ?
P1 O3 1.559(4) . ?
P1 C1 1.799(5) . ?
P2 O4 1.504(3) . ?
P2 O5 1.504(3) . ?
P2 O6 1.583(4) . ?
P2 C16 1.835(5) . ?
O3 H3A 0.8400 . ?
O6 H6A 0.8400 . ?
O7 C31 1.263(6) . ?
O8 C31 1.243(6) . ?
O1W H1WA 0.9070 . ?
O1W H1WB 0.9035 . ?
C1 C2 1.548(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.544(6) . ?
C2 C15 1.547(6) . ?
C2 C9 1.613(6) 2_666 ?
C3 C4 1.383(7) . ?
C3 C8 1.402(6) . ?
C4 C5 1.394(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.502(6) . ?
C9 C10 1.516(6) . ?
C9 H9 1.0000 . ?
C10 C11 1.386(6) . ?
C10 C15 1.395(6) . ?
C11 C12 1.386(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(6) . ?
C14 H14 0.9500 . ?
C16 C17 1.538(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C30 1.519(6) . ?
C17 C18 1.535(7) . ?
C17 C24 1.651(7) 2_665 ?
C18 C19 1.382(7) . ?
C18 C23 1.407(7) . ?
C19 C20 1.384(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.517(7) . ?
C24 C25 1.498(6) . ?
C24 H24 1.0000 . ?
C25 C26 1.391(7) . ?
C25 C30 1.404(7) . ?
C26 C27 1.394(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(7) . ?
C29 H29 0.9500 . ?
C31 C31 1.547(10) 2_756 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Gd1 O4 145.09(10) . 2_656 ?
O5 Gd1 O2 79.19(11) . . ?
O4 Gd1 O2 76.80(10) 2_656 . ?
O5 Gd1 O7 104.67(12) . . ?
O4 Gd1 O7 95.13(12) 2_656 . ?
O2 Gd1 O7 78.81(11) . . ?
O5 Gd1 O1 92.17(12) . 2_656 ?
O4 Gd1 O1 85.59(11) 2_656 2_656 ?
O2 Gd1 O1 132.15(11) . 2_656 ?
O7 Gd1 O1 147.69(11) . 2_656 ?
O5 Gd1 O8 138.08(11) . 2_756 ?
O4 Gd1 O8 76.02(11) 2_656 2_756 ?
O2 Gd1 O8 134.26(11) . 2_756 ?
O7 Gd1 O8 67.85(11) . 2_756 ?
O1 Gd1 O8 81.13(11) 2_656 2_756 ?
O5 Gd1 O1W 67.54(11) . . ?
O4 Gd1 O1W 145.53(12) 2_656 . ?
O2 Gd1 O1W 134.09(12) . . ?
O7 Gd1 O1W 80.04(14) . . ?
O1 Gd1 O1W 81.35(13) 2_656 . ?
O8 Gd1 O1W 70.54(12) 2_756 . ?
O5 Gd1 O2 73.90(10) . 2_656 ?
O4 Gd1 O2 75.30(10) 2_656 2_656 ?
O2 Gd1 O2 73.82(12) . 2_656 ?
O7 Gd1 O2 152.39(11) . 2_656 ?
O1 Gd1 O2 58.68(10) 2_656 2_656 ?
O8 Gd1 O2 131.68(10) 2_756 2_656 ?
O1W Gd1 O2 122.33(12) . 2_656 ?
O5 Gd1 P1 84.10(9) . 2_656 ?
O4 Gd1 P1 77.19(9) 2_656 2_656 ?
O2 Gd1 P1 103.19(8) . 2_656 ?
O7 Gd1 P1 171.23(8) . 2_656 ?
O1 Gd1 P1 29.01(7) 2_656 2_656 ?
O8 Gd1 P1 105.72(8) 2_756 2_656 ?
O1W Gd1 P1 103.83(11) . 2_656 ?
O2 Gd1 P1 29.79(7) 2_656 2_656 ?
O5 Gd1 Gd1 72.94(7) . 2_656 ?
O4 Gd1 Gd1 72.41(7) 2_656 2_656 ?
O2 Gd1 Gd1 39.06(8) . 2_656 ?
O7 Gd1 Gd1 117.78(8) . 2_656 ?
O1 Gd1 Gd1 93.29(7) 2_656 2_656 ?
O8 Gd1 Gd1 148.28(8) 2_756 2_656 ?
O1W Gd1 Gd1 139.81(9) . 2_656 ?
O2 Gd1 Gd1 34.76(7) 2_656 2_656 ?
P1 Gd1 Gd1 64.28(2) 2_656 2_656 ?
O1 P1 O2 107.08(19) . . ?
O1 P1 O3 110.6(2) . . ?
O2 P1 O3 111.95(18) . . ?
O1 P1 C1 117.2(2) . . ?
O2 P1 C1 104.48(19) . . ?
O3 P1 C1 105.5(2) . . ?
O1 P1 Gd1 50.03(13) . 2_656 ?
O2 P1 Gd1 57.34(12) . 2_656 ?
O3 P1 Gd1 132.23(14) . 2_656 ?
C1 P1 Gd1 122.27(16) . 2_656 ?
O4 P2 O5 115.69(18) . . ?
O4 P2 O6 108.9(2) . . ?
O5 P2 O6 109.1(2) . . ?
O4 P2 C16 108.95(19) . . ?
O5 P2 C16 106.3(2) . . ?
O6 P2 C16 107.5(2) . . ?
P1 O1 Gd1 100.97(15) . 2_656 ?
P1 O2 Gd1 158.6(2) . . ?
P1 O2 Gd1 92.86(14) . 2_656 ?
Gd1 O2 Gd1 106.18(12) . 2_656 ?
P1 O3 H3A 109.5 . . ?
P2 O4 Gd1 136.65(17) . 2_656 ?
P2 O5 Gd1 137.49(18) . . ?
P2 O6 H6A 109.5 . . ?
C31 O7 Gd1 120.0(3) . . ?
C31 O8 Gd1 118.2(3) . 2_756 ?
Gd1 O1W H1WA 108.9 . . ?
Gd1 O1W H1WB 130.2 . . ?
H1WA O1W H1WB 112.8 . . ?
C2 C1 P1 128.1(3) . . ?
C2 C1 H1A 105.3 . . ?
P1 C1 H1A 105.3 . . ?
C2 C1 H1B 105.3 . . ?
P1 C1 H1B 105.3 . . ?
H1A C1 H1B 106.0 . . ?
C3 C2 C15 105.4(4) . . ?
C3 C2 C1 113.9(4) . . ?
C15 C2 C1 109.4(3) . . ?
C3 C2 C9 110.9(3) . 2_666 ?
C15 C2 C9 109.3(4) . 2_666 ?
C1 C2 C9 108.0(3) . 2_666 ?
C4 C3 C8 118.8(4) . . ?
C4 C3 C2 125.1(4) . . ?
C8 C3 C2 116.1(4) . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 119.7(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C3 119.8(4) . . ?
C7 C8 C9 121.1(4) . . ?
C3 C8 C9 118.9(4) . . ?
C8 C9 C10 108.1(4) . . ?
C8 C9 C2 114.2(4) . 2_666 ?
C10 C9 C2 113.7(4) . 2_666 ?
C8 C9 H9 106.8 . . ?
C10 C9 H9 106.8 . . ?
C2 C9 H9 106.8 2_666 . ?
C11 C10 C15 120.1(4) . . ?
C11 C10 C9 121.1(4) . . ?
C15 C10 C9 118.7(4) . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.9(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C10 118.8(4) . . ?
C14 C15 C2 124.9(4) . . ?
C10 C15 C2 116.3(4) . . ?
C17 C16 P2 122.2(3) . . ?
C17 C16 H16A 106.8 . . ?
P2 C16 H16A 106.8 . . ?
C17 C16 H16B 106.8 . . ?
P2 C16 H16B 106.8 . . ?
H16A C16 H16B 106.6 . . ?
C30 C17 C18 108.1(4) . . ?
C30 C17 C16 113.5(4) . . ?
C18 C17 C16 111.8(4) . . ?
C30 C17 C24 108.2(4) . 2_665 ?
C18 C17 C24 109.5(3) . 2_665 ?
C16 C17 C24 105.5(4) . 2_665 ?
C19 C18 C23 119.2(5) . . ?
C19 C18 C17 124.1(4) . . ?
C23 C18 C17 116.7(4) . . ?
C18 C19 C20 120.9(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 119.8(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.5(5) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C18 119.8(5) . . ?
C22 C23 C24 122.4(4) . . ?
C18 C23 C24 117.7(4) . . ?
C25 C24 C23 108.0(4) . . ?
C25 C24 C17 113.4(4) . 2_665 ?
C23 C24 C17 114.1(4) . 2_665 ?
C25 C24 H24 106.9 . . ?
C23 C24 H24 106.9 . . ?
C17 C24 H24 106.9 2_665 . ?
C26 C25 C30 120.4(5) . . ?
C26 C25 C24 121.4(4) . . ?
C30 C25 C24 118.1(4) . . ?
C25 C26 C27 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 122.0(5) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C25 118.1(4) . . ?
C29 C30 C17 124.7(4) . . ?
C25 C30 C17 117.1(4) . . ?
O8 C31 O7 126.1(5) . . ?
O8 C31 C31 117.5(5) . 2_756 ?
O7 C31 C31 116.4(5) . 2_756 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 Gd1 -6.19(19) . . . 2_656 ?
O3 P1 O1 Gd1 -128.43(17) . . . 2_656 ?
C1 P1 O1 Gd1 110.7(2) . . . 2_656 ?
O1 P1 O2 Gd1 158.6(5) . . . . ?
O3 P1 O2 Gd1 -79.9(5) . . . . ?
C1 P1 O2 Gd1 33.7(6) . . . . ?
Gd1 P1 O2 Gd1 153.0(6) 2_656 . . . ?
O1 P1 O2 Gd1 5.63(18) . . . 2_656 ?
O3 P1 O2 Gd1 127.05(17) . . . 2_656 ?
C1 P1 O2 Gd1 -119.31(18) . . . 2_656 ?
O5 P2 O4 Gd1 -30.5(4) . . . 2_656 ?
O6 P2 O4 Gd1 92.8(3) . . . 2_656 ?
C16 P2 O4 Gd1 -150.2(3) . . . 2_656 ?
O4 P2 O5 Gd1 20.9(4) . . . . ?
O6 P2 O5 Gd1 -102.3(3) . . . . ?
C16 P2 O5 Gd1 142.0(3) . . . . ?
O1 P1 C1 C2 51.6(5) . . . . ?
O2 P1 C1 C2 169.8(4) . . . . ?
O3 P1 C1 C2 -72.0(4) . . . . ?
Gd1 P1 C1 C2 109.6(4) 2_656 . . . ?
P1 C1 C2 C3 -72.3(5) . . . . ?
P1 C1 C2 C15 170.1(3) . . . . ?
P1 C1 C2 C9 51.3(5) . . . 2_666 ?
C15 C2 C3 C4 128.7(4) . . . . ?
C1 C2 C3 C4 8.8(6) . . . . ?
C9 C2 C3 C4 -113.2(5) 2_666 . . . ?
C15 C2 C3 C8 -49.8(5) . . . . ?
C1 C2 C3 C8 -169.6(4) . . . . ?
C9 C2 C3 C8 68.4(5) 2_666 . . . ?
C8 C3 C4 C5 -2.1(7) . . . . ?
C2 C3 C4 C5 179.5(4) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C4 C5 C6 C7 0.8(7) . . . . ?
C5 C6 C7 C8 -0.2(7) . . . . ?
C6 C7 C8 C3 -1.5(7) . . . . ?
C6 C7 C8 C9 174.0(4) . . . . ?
C4 C3 C8 C7 2.7(6) . . . . ?
C2 C3 C8 C7 -178.8(4) . . . . ?
C4 C3 C8 C9 -173.0(4) . . . . ?
C2 C3 C8 C9 5.6(6) . . . . ?
C7 C8 C9 C10 -134.7(4) . . . . ?
C3 C8 C9 C10 40.9(5) . . . . ?
C7 C8 C9 C2 97.7(5) . . . 2_666 ?
C3 C8 C9 C2 -86.7(5) . . . 2_666 ?
C8 C9 C10 C11 134.4(5) . . . . ?
C2 C9 C10 C11 -97.6(5) 2_666 . . . ?
C8 C9 C10 C15 -42.4(5) . . . . ?
C2 C9 C10 C15 85.6(5) 2_666 . . . ?
C15 C10 C11 C12 -1.3(7) . . . . ?
C9 C10 C11 C12 -178.1(5) . . . . ?
C10 C11 C12 C13 1.2(8) . . . . ?
C11 C12 C13 C14 -0.1(8) . . . . ?
C12 C13 C14 C15 -0.9(8) . . . . ?
C13 C14 C15 C10 0.8(7) . . . . ?
C13 C14 C15 C2 -179.0(4) . . . . ?
C11 C10 C15 C14 0.3(7) . . . . ?
C9 C10 C15 C14 177.2(4) . . . . ?
C11 C10 C15 C2 -179.8(4) . . . . ?
C9 C10 C15 C2 -3.0(6) . . . . ?
C3 C2 C15 C14 -131.9(5) . . . . ?
C1 C2 C15 C14 -9.1(6) . . . . ?
C9 C2 C15 C14 109.0(5) 2_666 . . . ?
C3 C2 C15 C10 48.3(5) . . . . ?
C1 C2 C15 C10 171.1(4) . . . . ?
C9 C2 C15 C10 -70.9(5) 2_666 . . . ?
O4 P2 C16 C17 -114.2(4) . . . . ?
O5 P2 C16 C17 120.4(4) . . . . ?
O6 P2 C16 C17 3.7(4) . . . . ?
P2 C16 C17 C30 -59.2(5) . . . . ?
P2 C16 C17 C18 63.4(5) . . . . ?
P2 C16 C17 C24 -177.5(3) . . . 2_665 ?
C30 C17 C18 C19 138.5(5) . . . . ?
C16 C17 C18 C19 12.8(6) . . . . ?
C24 C17 C18 C19 -103.8(5) 2_665 . . . ?
C30 C17 C18 C23 -44.1(5) . . . . ?
C16 C17 C18 C23 -169.8(4) . . . . ?
C24 C17 C18 C23 73.6(5) 2_665 . . . ?
C23 C18 C19 C20 1.2(7) . . . . ?
C17 C18 C19 C20 178.6(4) . . . . ?
C18 C19 C20 C21 0.0(8) . . . . ?
C19 C20 C21 C22 -0.8(8) . . . . ?
C20 C21 C22 C23 0.4(8) . . . . ?
C21 C22 C23 C18 0.8(8) . . . . ?
C21 C22 C23 C24 -178.6(5) . . . . ?
C19 C18 C23 C22 -1.7(7) . . . . ?
C17 C18 C23 C22 -179.2(4) . . . . ?
C19 C18 C23 C24 177.8(4) . . . . ?
C17 C18 C23 C24 0.2(6) . . . . ?
C22 C23 C24 C25 -136.2(5) . . . . ?
C18 C23 C24 C25 44.4(6) . . . . ?
C22 C23 C24 C17 96.7(6) . . . 2_665 ?
C18 C23 C24 C17 -82.8(5) . . . 2_665 ?
C23 C24 C25 C26 136.9(5) . . . . ?
C17 C24 C25 C26 -95.6(6) 2_665 . . . ?
C23 C24 C25 C30 -45.4(6) . . . . ?
C17 C24 C25 C30 82.2(5) 2_665 . . . ?
C30 C25 C26 C27 0.3(8) . . . . ?
C24 C25 C26 C27 178.0(5) . . . . ?
C25 C26 C27 C28 -1.2(9) . . . . ?
C26 C27 C28 C29 0.5(9) . . . . ?
C27 C28 C29 C30 1.2(8) . . . . ?
C28 C29 C30 C25 -2.1(8) . . . . ?
C28 C29 C30 C17 -179.6(5) . . . . ?
C26 C25 C30 C29 1.3(7) . . . . ?
C24 C25 C30 C29 -176.4(5) . . . . ?
C26 C25 C30 C17 179.0(5) . . . . ?
C24 C25 C30 C17 1.2(7) . . . . ?
C18 C17 C30 C29 -138.9(5) . . . . ?
C16 C17 C30 C29 -14.2(7) . . . . ?
C24 C17 C30 C29 102.5(5) 2_665 . . . ?
C18 C17 C30 C25 43.6(6) . . . . ?
C16 C17 C30 C25 168.3(4) . . . . ?
C24 C17 C30 C25 -75.0(5) 2_665 . . . ?
Gd1 O8 C31 O7 -179.9(4) 2_756 . . . ?
Gd1 O8 C31 C31 -0.4(7) 2_756 . . 2_756 ?
Gd1 O7 C31 O8 179.8(4) . . . . ?
Gd1 O7 C31 C31 0.3(7) . . . 2_756 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6A O3 0.84 2.56 3.392(5) 170.3 2_656 yes

_refine_diff_density_max         1.672
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.116



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

data_MDAF-4Er
_database_code_depnum_ccdc_archive 'CCDC 2065606'
loop_
_audit_author_name
_audit_author_address
'Qian Zou'
;Nanjing University
China
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C31 H26 Er O9 P2 [+ 5 (H2 O)]'
_chemical_formula_sum            'C31 H26 Er O9 P2'
_chemical_formula_weight         771.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.4986(19)
_cell_length_b                   13.736(3)
_cell_length_c                   14.760(3)
_cell_angle_alpha                63.610(5)
_cell_angle_beta                 75.449(6)
_cell_angle_gamma                88.768(6)
_cell_volume                     1660.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7322
_cell_measurement_theta_min      2.227
_cell_measurement_theta_max      27.574

_exptl_crystal_description       rhombic
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.672
_shelx_estimated_absorpt_T_min   0.555
_shelx_estimated_absorpt_T_max   0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5972
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 4K
_diffrn_reflns_number            10656
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.227
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             5780
_reflns_number_gt                5183
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX 3'
_computing_cell_refinement       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+2.0105P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5780
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT420_MDAF-4Er            
;
PROBLEM: D-H Bond Without Acceptor O1W --H1WA . Please Check
RESPONSE:  The lattice molecules are disordered and squeezed and 
hence this problem arises due to the lack of H-bonding interactions between O  
and the squeezed  lattice molecules. 
;
# end Validation Reply Form

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.70840(2) -0.00145(2) 0.44799(2) 0.01223(9) Uani 1 1 d . . . . .
P1 P 0.48632(16) 0.14586(11) 0.58460(11) 0.0140(3) Uani 1 1 d . . . . .
P2 P 0.49383(16) 0.17787(11) 0.29419(11) 0.0131(3) Uani 1 1 d . . . . .
O1 O 0.3219(4) 0.1246(3) 0.6166(3) 0.0168(8) Uani 1 1 d . . . . .
O2 O 0.5455(4) 0.0681(3) 0.5399(3) 0.0150(8) Uani 1 1 d . . . . .
O3 O 0.5445(5) 0.1300(3) 0.6794(3) 0.0245(10) Uani 1 1 d . . . . .
H3A H 0.477892 0.087269 0.731465 0.037 Uiso 1 1 d R U . . .
O4 O 0.3649(4) 0.1463(3) 0.3898(3) 0.0141(8) Uani 1 1 d . . . . .
O5 O 0.6370(4) 0.1374(3) 0.3152(3) 0.0158(8) Uani 1 1 d . . . . .
O6 O 0.4542(4) 0.1377(3) 0.2180(3) 0.0216(9) Uani 1 1 d . . . . .
H6A H 0.364847 0.120994 0.229085 0.032 Uiso 1 1 d R U . . .
O7 O 0.8650(4) 0.0888(3) 0.4903(3) 0.0202(9) Uani 1 1 d . . . . .
O8 O 1.0768(4) 0.0929(3) 0.5289(3) 0.0186(9) Uani 1 1 d . . . . .
O1W O 0.8998(5) 0.0772(3) 0.2847(3) 0.0290(11) Uani 1 1 d G . . . .
H1WA H 0.888382 0.148729 0.261934 0.044 Uiso 1 1 d G U . . .
H1WB H 0.986592 0.065423 0.252472 0.044 Uiso 1 1 d G U . . .
C1 C 0.5674(6) 0.2794(4) 0.4822(4) 0.0142(11) Uani 1 1 d . . . . .
H1A H 0.673229 0.279754 0.477269 0.017 Uiso 1 1 calc R U . . .
H1B H 0.557458 0.280957 0.416358 0.017 Uiso 1 1 calc R U . . .
C2 C 0.5273(6) 0.3912(4) 0.4752(4) 0.0127(11) Uani 1 1 d . . . . .
C3 C 0.3807(6) 0.4219(4) 0.4520(4) 0.0130(11) Uani 1 1 d . . . . .
C4 C 0.2776(6) 0.3525(4) 0.4501(4) 0.0138(11) Uani 1 1 d . . . . .
H4 H 0.296970 0.279687 0.464438 0.017 Uiso 1 1 calc R U . . .
C5 C 0.1476(6) 0.3882(5) 0.4277(4) 0.0193(12) Uani 1 1 d . . . . .
H5 H 0.078142 0.340094 0.426820 0.023 Uiso 1 1 calc R U . . .
C6 C 0.1185(6) 0.4949(5) 0.4063(4) 0.0188(12) Uani 1 1 d . . . . .
H6 H 0.028823 0.519459 0.391549 0.023 Uiso 1 1 calc R U . . .
C7 C 0.2196(6) 0.5644(4) 0.4066(4) 0.0144(11) Uani 1 1 d . . . . .
H7 H 0.198697 0.636678 0.393304 0.017 Uiso 1 1 calc R U . . .
C8 C 0.3511(6) 0.5305(4) 0.4260(4) 0.0130(11) Uani 1 1 d . . . . .
C9 C 0.4677(6) 0.6086(4) 0.4168(4) 0.0125(11) Uani 1 1 d . . . . .
H9 H 0.446764 0.683507 0.370496 0.015 Uiso 1 1 calc R U . . .
C10 C 0.6129(6) 0.5891(4) 0.3576(4) 0.0135(11) Uani 1 1 d . . . . .
C11 C 0.7080(6) 0.6760(5) 0.2752(4) 0.0190(12) Uani 1 1 d . . . . .
H11 H 0.684382 0.748788 0.256349 0.023 Uiso 1 1 calc R U . . .
C12 C 0.8378(6) 0.6564(5) 0.2203(4) 0.0208(13) Uani 1 1 d . . . . .
H12 H 0.905379 0.715753 0.165986 0.025 Uiso 1 1 calc R U . . .
C13 C 0.8681(6) 0.5500(5) 0.2453(4) 0.0176(12) Uani 1 1 d . . . . .
H13 H 0.955657 0.536318 0.206671 0.021 Uiso 1 1 calc R U . . .
C14 C 0.7713(6) 0.4631(4) 0.3265(4) 0.0139(11) Uani 1 1 d . . . . .
H14 H 0.793292 0.390336 0.343057 0.017 Uiso 1 1 calc R U . . .
C15 C 0.6422(6) 0.4817(4) 0.3839(4) 0.0125(11) Uani 1 1 d . . . . .
C16 C 0.5289(6) 0.3272(4) 0.2232(4) 0.0133(11) Uani 1 1 d . . . . .
H16A H 0.468144 0.355526 0.269478 0.016 Uiso 1 1 calc R U . . .
H16B H 0.632093 0.345549 0.217359 0.016 Uiso 1 1 calc R U . . .
C17 C 0.5060(6) 0.3943(4) 0.1141(4) 0.0164(12) Uani 1 1 d . . . . .
C18 C 0.3460(6) 0.3820(4) 0.1143(4) 0.0136(11) Uani 1 1 d . . . . .
C19 C 0.2307(6) 0.3356(4) 0.2051(4) 0.0183(12) Uani 1 1 d . . . . .
H19 H 0.249184 0.308458 0.271978 0.022 Uiso 1 1 calc R U . . .
C20 C 0.0882(7) 0.3290(5) 0.1980(5) 0.0225(13) Uani 1 1 d . . . . .
H20 H 0.009984 0.296494 0.260270 0.027 Uiso 1 1 calc R U . . .
C21 C 0.0596(7) 0.3694(5) 0.1012(5) 0.0262(14) Uani 1 1 d . . . . .
H21 H -0.037802 0.364264 0.096680 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1749(7) 0.4178(5) 0.0101(5) 0.0215(13) Uani 1 1 d . . . . .
H22 H 0.155276 0.445340 -0.056512 0.026 Uiso 1 1 calc R U . . .
C23 C 0.3159(6) 0.4261(4) 0.0151(4) 0.0161(12) Uani 1 1 d . . . . .
C24 C 0.4449(6) 0.4778(4) -0.0812(4) 0.0181(12) Uani 1 1 d . . . . .
H24 H 0.413594 0.477685 -0.141012 0.022 Uiso 1 1 calc R U . . .
C25 C 0.5668(6) 0.4068(4) -0.0653(4) 0.0154(11) Uani 1 1 d . . . . .
C26 C 0.6462(7) 0.3825(4) -0.1436(4) 0.0200(12) Uani 1 1 d . . . . .
H26 H 0.622055 0.410351 -0.208732 0.024 Uiso 1 1 calc R U . . .
C27 C 0.7605(7) 0.3179(5) -0.1284(5) 0.0250(14) Uani 1 1 d . . . . .
H27 H 0.816156 0.302731 -0.182928 0.030 Uiso 1 1 calc R U . . .
C28 C 0.7927(7) 0.2755(5) -0.0313(5) 0.0253(14) Uani 1 1 d . . . . .
H28 H 0.868813 0.229294 -0.018751 0.030 Uiso 1 1 calc R U . . .
C29 C 0.7136(6) 0.3010(4) 0.0466(4) 0.0169(12) Uani 1 1 d . . . . .
H29 H 0.739423 0.274767 0.111014 0.020 Uiso 1 1 calc R U . . .
C30 C 0.5979(6) 0.3638(4) 0.0323(4) 0.0150(12) Uani 1 1 d . . . . .
C31 C 0.9836(6) 0.0530(4) 0.5056(5) 0.0187(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O4 2.273(3) 2_656 ?
Er1 O2 2.276(4) . ?
Er1 O5 2.286(4) . ?
Er1 O7 2.319(4) . ?
Er1 O1 2.334(4) 2_656 ?
Er1 O8 2.391(4) 2_756 ?
Er1 O1W 2.418(4) . ?
Er1 O2 2.533(4) 2_656 ?
Er1 P1 3.0067(16) 2_656 ?
Er1 Er1 3.8763(9) 2_656 ?
P1 O1 1.508(4) . ?
P1 O2 1.520(4) . ?
P1 O3 1.557(4) . ?
P1 C1 1.804(5) . ?
P2 O5 1.510(4) . ?
P2 O4 1.513(4) . ?
P2 O6 1.575(4) . ?
P2 C16 1.833(5) . ?
O3 H3A 0.8400 . ?
O6 H6A 0.8400 . ?
O7 C31 1.252(7) . ?
O8 C31 1.241(7) . ?
O1W H1WA 0.8998 . ?
O1W H1WB 0.8935 . ?
C1 C2 1.538(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.523(7) . ?
C2 C15 1.544(7) . ?
C2 C9 1.608(7) 2_666 ?
C3 C4 1.395(8) . ?
C3 C8 1.407(7) . ?
C4 C5 1.382(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.371(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.498(8) . ?
C9 C10 1.524(7) . ?
C9 H9 1.0000 . ?
C10 C11 1.387(7) . ?
C10 C15 1.391(7) . ?
C11 C12 1.387(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(7) . ?
C14 H14 0.9500 . ?
C16 C17 1.529(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C30 1.517(7) . ?
C17 C18 1.532(8) . ?
C17 C24 1.644(7) 2_665 ?
C18 C19 1.391(8) . ?
C18 C23 1.417(8) . ?
C19 C20 1.391(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.514(8) . ?
C24 C25 1.494(8) . ?
C24 H24 1.0000 . ?
C25 C26 1.383(8) . ?
C25 C30 1.400(8) . ?
C26 C27 1.386(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(8) . ?
C29 H29 0.9500 . ?
C31 C31 1.554(11) 2_756 ?

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 Er1 O2 77.41(13) 2_656 . ?
O4 Er1 O5 146.17(13) 2_656 . ?
O2 Er1 O5 79.10(13) . . ?
O4 Er1 O7 95.83(14) 2_656 . ?
O2 Er1 O7 79.11(14) . . ?
O5 Er1 O7 103.25(14) . . ?
O4 Er1 O1 86.13(13) 2_656 2_656 ?
O2 Er1 O1 132.17(14) . 2_656 ?
O5 Er1 O1 91.95(14) . 2_656 ?
O7 Er1 O1 147.82(14) . 2_656 ?
O4 Er1 O8 75.55(13) 2_656 2_756 ?
O2 Er1 O8 135.16(14) . 2_756 ?
O5 Er1 O8 137.44(13) . 2_756 ?
O7 Er1 O8 68.92(13) . 2_756 ?
O1 Er1 O8 80.64(14) 2_656 2_756 ?
O4 Er1 O1W 144.69(14) 2_656 . ?
O2 Er1 O1W 134.59(14) . . ?
O5 Er1 O1W 67.23(14) . . ?
O7 Er1 O1W 79.95(16) . . ?
O1 Er1 O1W 80.15(15) 2_656 . ?
O8 Er1 O1W 70.21(14) 2_756 . ?
O4 Er1 O2 75.61(13) 2_656 2_656 ?
O2 Er1 O2 72.70(14) . 2_656 ?
O5 Er1 O2 74.37(13) . 2_656 ?
O7 Er1 O2 151.68(13) . 2_656 ?
O1 Er1 O2 59.71(13) 2_656 2_656 ?
O8 Er1 O2 131.85(12) 2_756 2_656 ?
O1W Er1 O2 122.47(14) . 2_656 ?
O4 Er1 P1 77.52(10) 2_656 2_656 ?
O2 Er1 P1 102.67(10) . 2_656 ?
O5 Er1 P1 84.32(10) . 2_656 ?
O7 Er1 P1 172.43(10) . 2_656 ?
O1 Er1 P1 29.52(10) 2_656 2_656 ?
O8 Er1 P1 105.52(10) 2_756 2_656 ?
O1W Er1 P1 103.31(12) . 2_656 ?
O2 Er1 P1 30.33(9) 2_656 2_656 ?
O4 Er1 Er1 73.12(9) 2_656 2_656 ?
O2 Er1 Er1 38.61(10) . 2_656 ?
O5 Er1 Er1 73.31(9) . 2_656 ?
O7 Er1 Er1 117.67(10) . 2_656 ?
O1 Er1 Er1 93.69(10) 2_656 2_656 ?
O8 Er1 Er1 148.46(9) 2_756 2_656 ?
O1W Er1 Er1 139.72(11) . 2_656 ?
O2 Er1 Er1 34.09(8) 2_656 2_656 ?
P1 Er1 Er1 64.19(3) 2_656 2_656 ?
O1 P1 O2 106.7(2) . . ?
O1 P1 O3 111.1(2) . . ?
O2 P1 O3 112.1(2) . . ?
O1 P1 C1 117.4(2) . . ?
O2 P1 C1 104.5(2) . . ?
O3 P1 C1 104.9(2) . . ?
O1 P1 Er1 49.67(14) . 2_656 ?
O2 P1 Er1 57.34(16) . 2_656 ?
O3 P1 Er1 132.83(17) . 2_656 ?
C1 P1 Er1 122.20(19) . 2_656 ?
O5 P2 O4 116.1(2) . . ?
O5 P2 O6 109.1(2) . . ?
O4 P2 O6 109.2(2) . . ?
O5 P2 C16 105.7(2) . . ?
O4 P2 C16 109.0(2) . . ?
O6 P2 C16 107.4(2) . . ?
P1 O1 Er1 100.82(18) . 2_656 ?
P1 O2 Er1 158.4(2) . . ?
P1 O2 Er1 92.33(18) . 2_656 ?
Er1 O2 Er1 107.30(14) . 2_656 ?
P1 O3 H3A 103.0 . . ?
P2 O4 Er1 135.7(2) . 2_656 ?
P2 O5 Er1 136.5(2) . . ?
P2 O6 H6A 115.7 . . ?
C31 O7 Er1 120.4(4) . . ?
C31 O8 Er1 117.7(3) . 2_756 ?
Er1 O1W H1WA 100.8 . . ?
Er1 O1W H1WB 142.4 . . ?
H1WA O1W H1WB 112.7 . . ?
C2 C1 P1 127.8(4) . . ?
C2 C1 H1A 105.4 . . ?
P1 C1 H1A 105.4 . . ?
C2 C1 H1B 105.4 . . ?
P1 C1 H1B 105.4 . . ?
H1A C1 H1B 106.0 . . ?
C3 C2 C1 114.7(4) . . ?
C3 C2 C15 105.5(4) . . ?
C1 C2 C15 109.2(4) . . ?
C3 C2 C9 110.9(4) . 2_666 ?
C1 C2 C9 107.8(4) . 2_666 ?
C15 C2 C9 108.6(4) . 2_666 ?
C4 C3 C8 118.0(5) . . ?
C4 C3 C2 125.2(5) . . ?
C8 C3 C2 116.8(5) . . ?
C5 C4 C3 120.9(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.8(5) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 120.7(5) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C3 120.5(5) . . ?
C7 C8 C9 121.1(5) . . ?
C3 C8 C9 118.3(5) . . ?
C8 C9 C10 107.7(4) . . ?
C8 C9 C2 115.7(4) . 2_666 ?
C10 C9 C2 113.5(4) . 2_666 ?
C8 C9 H9 106.5 . . ?
C10 C9 H9 106.5 . . ?
C2 C9 H9 106.5 2_666 . ?
C11 C10 C15 121.1(5) . . ?
C11 C10 C9 120.8(5) . . ?
C15 C10 C9 118.0(4) . . ?
C10 C11 C12 119.9(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 118.4(5) . . ?
C10 C15 C2 116.8(4) . . ?
C14 C15 C2 124.8(5) . . ?
C17 C16 P2 123.0(4) . . ?
C17 C16 H16A 106.6 . . ?
P2 C16 H16A 106.6 . . ?
C17 C16 H16B 106.6 . . ?
P2 C16 H16B 106.6 . . ?
H16A C16 H16B 106.5 . . ?
C30 C17 C16 113.0(4) . . ?
C30 C17 C18 107.5(5) . . ?
C16 C17 C18 112.0(4) . . ?
C30 C17 C24 109.1(4) . 2_665 ?
C16 C17 C24 105.7(4) . 2_665 ?
C18 C17 C24 109.5(4) . 2_665 ?
C19 C18 C23 119.2(5) . . ?
C19 C18 C17 123.9(5) . . ?
C23 C18 C17 116.8(5) . . ?
C18 C19 C20 120.1(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.5(6) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.4(6) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 121.1(6) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C18 119.6(5) . . ?
C22 C23 C24 123.2(5) . . ?
C18 C23 C24 117.2(5) . . ?
C25 C24 C23 108.9(5) . . ?
C25 C24 C17 113.3(5) . 2_665 ?
C23 C24 C17 113.2(4) . 2_665 ?
C25 C24 H24 107.0 . . ?
C23 C24 H24 107.0 . . ?
C17 C24 H24 107.0 2_665 . ?
C26 C25 C30 120.4(5) . . ?
C26 C25 C24 121.4(5) . . ?
C30 C25 C24 118.2(5) . . ?
C25 C26 C27 120.8(6) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C28 118.9(6) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 121.2(6) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C25 118.6(5) . . ?
C29 C30 C17 124.1(5) . . ?
C25 C30 C17 117.2(5) . . ?
O8 C31 O7 127.1(5) . . ?
O8 C31 C31 117.0(6) . 2_756 ?
O7 C31 C31 115.9(7) . 2_756 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 Er1 -6.4(2) . . . 2_656 ?
O3 P1 O1 Er1 -128.90(19) . . . 2_656 ?
C1 P1 O1 Er1 110.3(2) . . . 2_656 ?
O1 P1 O2 Er1 161.5(6) . . . . ?
O3 P1 O2 Er1 -76.7(7) . . . . ?
C1 P1 O2 Er1 36.4(7) . . . . ?
Er1 P1 O2 Er1 155.7(7) 2_656 . . . ?
O1 P1 O2 Er1 5.8(2) . . . 2_656 ?
O3 P1 O2 Er1 127.7(2) . . . 2_656 ?
C1 P1 O2 Er1 -119.2(2) . . . 2_656 ?
O5 P2 O4 Er1 -31.7(4) . . . 2_656 ?
O6 P2 O4 Er1 92.1(3) . . . 2_656 ?
C16 P2 O4 Er1 -150.8(3) . . . 2_656 ?
O4 P2 O5 Er1 22.8(4) . . . . ?
O6 P2 O5 Er1 -101.1(3) . . . . ?
C16 P2 O5 Er1 143.8(3) . . . . ?
O1 P1 C1 C2 50.7(6) . . . . ?
O2 P1 C1 C2 168.6(5) . . . . ?
O3 P1 C1 C2 -73.3(5) . . . . ?
Er1 P1 C1 C2 108.3(5) 2_656 . . . ?
P1 C1 C2 C3 -71.3(6) . . . . ?
P1 C1 C2 C15 170.6(4) . . . . ?
P1 C1 C2 C9 52.7(6) . . . 2_666 ?
C1 C2 C3 C4 8.2(7) . . . . ?
C15 C2 C3 C4 128.4(5) . . . . ?
C9 C2 C3 C4 -114.2(5) 2_666 . . . ?
C1 C2 C3 C8 -168.8(4) . . . . ?
C15 C2 C3 C8 -48.5(6) . . . . ?
C9 C2 C3 C8 68.8(6) 2_666 . . . ?
C8 C3 C4 C5 -2.7(8) . . . . ?
C2 C3 C4 C5 -179.6(5) . . . . ?
C3 C4 C5 C6 0.2(8) . . . . ?
C4 C5 C6 C7 0.6(8) . . . . ?
C5 C6 C7 C8 1.2(8) . . . . ?
C6 C7 C8 C3 -3.8(8) . . . . ?
C6 C7 C8 C9 174.3(5) . . . . ?
C4 C3 C8 C7 4.5(8) . . . . ?
C2 C3 C8 C7 -178.3(5) . . . . ?
C4 C3 C8 C9 -173.7(5) . . . . ?
C2 C3 C8 C9 3.5(7) . . . . ?
C7 C8 C9 C10 -135.4(5) . . . . ?
C3 C8 C9 C10 42.8(6) . . . . ?
C7 C8 C9 C2 96.5(6) . . . 2_666 ?
C3 C8 C9 C2 -85.4(6) . . . 2_666 ?
C8 C9 C10 C11 132.6(5) . . . . ?
C2 C9 C10 C11 -98.0(6) 2_666 . . . ?
C8 C9 C10 C15 -43.0(6) . . . . ?
C2 C9 C10 C15 86.4(6) 2_666 . . . ?
C15 C10 C11 C12 -2.7(9) . . . . ?
C9 C10 C11 C12 -178.2(5) . . . . ?
C10 C11 C12 C13 2.9(9) . . . . ?
C11 C12 C13 C14 -1.6(9) . . . . ?
C12 C13 C14 C15 0.1(9) . . . . ?
C11 C10 C15 C14 1.2(8) . . . . ?
C9 C10 C15 C14 176.8(5) . . . . ?
C11 C10 C15 C2 -178.6(5) . . . . ?
C9 C10 C15 C2 -3.0(7) . . . . ?
C13 C14 C15 C10 0.1(8) . . . . ?
C13 C14 C15 C2 179.8(5) . . . . ?
C3 C2 C15 C10 48.2(6) . . . . ?
C1 C2 C15 C10 172.0(5) . . . . ?
C9 C2 C15 C10 -70.7(6) 2_666 . . . ?
C3 C2 C15 C14 -131.5(5) . . . . ?
C1 C2 C15 C14 -7.7(7) . . . . ?
C9 C2 C15 C14 109.6(6) 2_666 . . . ?
O5 P2 C16 C17 121.8(4) . . . . ?
O4 P2 C16 C17 -112.8(4) . . . . ?
O6 P2 C16 C17 5.5(5) . . . . ?
P2 C16 C17 C30 -59.3(6) . . . . ?
P2 C16 C17 C18 62.3(6) . . . . ?
P2 C16 C17 C24 -178.5(4) . . . 2_665 ?
C30 C17 C18 C19 137.8(5) . . . . ?
C16 C17 C18 C19 13.2(7) . . . . ?
C24 C17 C18 C19 -103.8(6) 2_665 . . . ?
C30 C17 C18 C23 -45.5(6) . . . . ?
C16 C17 C18 C23 -170.2(4) . . . . ?
C24 C17 C18 C23 72.9(6) 2_665 . . . ?
C23 C18 C19 C20 2.5(8) . . . . ?
C17 C18 C19 C20 179.1(5) . . . . ?
C18 C19 C20 C21 -0.8(9) . . . . ?
C19 C20 C21 C22 -0.4(9) . . . . ?
C20 C21 C22 C23 -0.2(9) . . . . ?
C21 C22 C23 C18 2.0(9) . . . . ?
C21 C22 C23 C24 180.0(5) . . . . ?
C19 C18 C23 C22 -3.1(8) . . . . ?
C17 C18 C23 C22 -180.0(5) . . . . ?
C19 C18 C23 C24 178.7(5) . . . . ?
C17 C18 C23 C24 1.9(7) . . . . ?
C22 C23 C24 C25 -135.2(6) . . . . ?
C18 C23 C24 C25 42.9(7) . . . . ?
C22 C23 C24 C17 97.8(6) . . . 2_665 ?
C18 C23 C24 C17 -84.2(6) . . . 2_665 ?
C23 C24 C25 C26 135.3(5) . . . . ?
C17 C24 C25 C26 -97.7(6) 2_665 . . . ?
C23 C24 C25 C30 -43.8(7) . . . . ?
C17 C24 C25 C30 83.2(6) 2_665 . . . ?
C30 C25 C26 C27 -2.0(9) . . . . ?
C24 C25 C26 C27 179.0(5) . . . . ?
C25 C26 C27 C28 1.4(9) . . . . ?
C26 C27 C28 C29 -1.9(9) . . . . ?
C27 C28 C29 C30 3.1(9) . . . . ?
C28 C29 C30 C25 -3.6(8) . . . . ?
C28 C29 C30 C17 179.7(5) . . . . ?
C26 C25 C30 C29 3.0(8) . . . . ?
C24 C25 C30 C29 -177.9(5) . . . . ?
C26 C25 C30 C17 180.0(5) . . . . ?
C24 C25 C30 C17 -1.0(7) . . . . ?
C16 C17 C30 C29 -13.8(8) . . . . ?
C18 C17 C30 C29 -137.9(5) . . . . ?
C24 C17 C30 C29 103.4(6) 2_665 . . . ?
C16 C17 C30 C25 169.4(5) . . . . ?
C18 C17 C30 C25 45.3(6) . . . . ?
C24 C17 C30 C25 -73.3(6) 2_665 . . . ?
Er1 O8 C31 O7 -180.0(5) 2_756 . . . ?
Er1 O8 C31 C31 0.2(8) 2_756 . . 2_756 ?
Er1 O7 C31 O8 -179.8(4) . . . . ?
Er1 O7 C31 C31 0.0(8) . . . 2_756 ?

_refine_diff_density_max         1.322
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.155



