# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_TbPCF
_database_code_depnum_ccdc_archive 'CCDC 2063214'
loop_
_audit_author_name
_audit_author_address
'Huiru Jing'
;Fudan university
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        TbPCF
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Tb7 (C14 O7 P H7)6 (C3 N H7 O)4 (H2 O)3'
_chemical_formula_sum            'C96 H90 N4 O49 P6 Tb7'
_chemical_formula_weight         3381.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -4.4365 11.6657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'

_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'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.4585(4)
_cell_length_b                   20.3696(6)
_cell_length_c                   22.7805(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6709.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9854
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      61.85
_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_F_000             3262
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    20.157
_shelx_estimated_absorpt_T_min   0.196
_shelx_estimated_absorpt_T_max   0.378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5725
_exptl_absorpt_correction_T_max  0.7521
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_ambient_environment      N~2~
_diffrn_radiation_monochromator  'Helios Multi--layer Optic'
_diffrn_radiation_probe          'Helios Multi--layer Optic'
_diffrn_source                   GaK\a
_diffrn_source_type              'Liquid Metal source'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45728
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.261
_diffrn_reflns_theta_max         61.985
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8164
_reflns_number_gt                5775
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1078P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00055(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8164
_refine_ls_number_parameters     459
_refine_ls_number_restraints     1875
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1703
_refine_ls_wR_factor_gt          0.1531
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.000000 0.500000 0.22586(2) 0.02642(15) Uani 1 2 d S TU P E .
Tb2 Tb -0.09209(2) 0.61947(2) 0.35286(2) 0.02551(13) Uani 1 1 d . U . . .
Tb3 Tb 0.132010 0.460880 0.500000 0.018 Uani 0.0998 1 d D U P A -1
O1W O -0.031817 0.438020 0.500000 0.035(7) Uani 0.0998(7) 1 d DS U P A -1
H1WA H -0.037400 0.432450 0.462300 0.052 Uiso 0.399(3) 1 d DR U P A -1
H1WB H -0.087340 0.432020 0.513710 0.052 Uiso 0.399(3) 1 d DR U P A -1
O2W O 0.179060 0.575130 0.500000 0.017(5) Uani 0.0998(7) 1 d DS U P A -1
H2WA H 0.189400 0.600230 0.530200 0.025 Uiso 0.399(3) 1 d R U P A -1
H2WB H 0.189400 0.600230 0.469800 0.025 Uiso 0.399(3) 1 d R U P A -1
O3W O 0.295880 0.444387 0.500000 0.020(5) Uani 0.0998(7) 1 d DS U P A -1
H3WA H 0.332350 0.440720 0.530200 0.030 Uiso 0.399(3) 1 d R U P A -1
H3WB H 0.332350 0.440720 0.469800 0.030 Uiso 0.399(3) 1 d R U P A -1
Tb3A Tb 0.179640 0.454556 0.500000 0.018 Uani 0.1502(7) 1 d DS U P A -2
O1WS O 0.016600 0.484240 0.500000 0.038(5) Uani 0.1502(7) 1 d DS U P A -2
H1WC H -0.016920 0.448770 0.500000 0.057 Uiso 0.601(3) 1 d R U P A -2
H1WD H 0.002900 0.503640 0.467110 0.057 Uiso 0.601(3) 1 d R U P A -2
O2WS O 0.227190 0.567680 0.500000 0.038(5) Uani 0.1502(7) 1 d DS U P A -2
H2WC H 0.237720 0.592740 0.530200 0.057 Uiso 0.601(3) 1 d R U P A -2
H2WD H 0.237720 0.592740 0.469800 0.057 Uiso 0.601(3) 1 d R U P A -2
O3WS O 0.318892 0.431990 0.556027 0.017(5) Uani 0.1502(7) 1 d D U P A -2
H3WC H 0.307430 0.402089 0.582839 0.025 Uiso 0.601(3) 1 d R U P A -2
H3WD H 0.334759 0.466870 0.576341 0.025 Uiso 0.601(3) 1 d R U P A -2
P1_1 P 0.12456(12) 0.53135(8) 0.35906(8) 0.0241(4) Uani 1 1 d . U . . .
O1_1 O 0.1030(3) 0.4921(2) 0.3034(2) 0.0276(10) Uani 1 1 d . U . . .
O2_1 O 0.1397(4) 0.4795(2) 0.4065(2) 0.0290(11) Uani 1 1 d . U . . .
O3_1 O 0.0503(3) 0.5804(2) 0.3751(3) 0.0325(11) Uani 1 1 d . U . . .
O4_1 O 0.4725(4) 0.8827(2) 0.2433(2) 0.0311(11) Uani 1 1 d . U . . .
O5_1 O 0.5963(4) 0.9027(3) 0.2950(3) 0.0402(13) Uani 1 1 d . U . . .
O6_1 O 0.8080(3) 0.7036(3) 0.3126(3) 0.0396(13) Uani 1 1 d . U . . .
O7_1 O 0.7426(4) 0.6101(3) 0.3356(3) 0.0471(15) Uani 1 1 d . U . . .
C1_1 C 0.2298(3) 0.5769(3) 0.3461(3) 0.0304(15) Uani 1 1 d DG U . . .
C2_1 C 0.2272(4) 0.6451(3) 0.3476(6) 0.037(2) Uani 0.598(18) 1 d DG U P B 1
H2_1 H 0.170870 0.667151 0.356014 0.044 Uiso 0.598(18) 1 calc R U P B 1
C3_1 C 0.3071(4) 0.6811(2) 0.3367(6) 0.037(3) Uani 0.598(18) 1 d DG U P B 1
H3_1 H 0.305326 0.727706 0.337658 0.045 Uiso 0.598(18) 1 calc R U P B 1
C4_1 C 0.3896(3) 0.6489(3) 0.3243(4) 0.0356(16) Uani 1 1 d DG U . B .
C5_1 C 0.3922(4) 0.5807(3) 0.3229(6) 0.035(3) Uani 0.598(18) 1 d DG U P B 1
H5_1 H 0.448561 0.558658 0.314410 0.042 Uiso 0.598(18) 1 calc R U P B 1
C6_1 C 0.3123(4) 0.5447(2) 0.3338(6) 0.034(2) Uani 0.598(18) 1 d DG U P B 1
H6_1 H 0.314107 0.498101 0.332766 0.041 Uiso 0.598(18) 1 calc R U P B 1
C2A_1 C 0.2259(12) 0.6390(8) 0.3227(12) 0.039(3) Uani 0.402(18) 1 d D U P B 2
H2A_1 H 0.167240 0.657597 0.313996 0.047 Uiso 0.402(18) 1 calc R U P B 2
C3A_1 C 0.3051(10) 0.6752(9) 0.3115(12) 0.039(3) Uani 0.402(18) 1 d D U P B 2
H3A_1 H 0.300625 0.717951 0.294997 0.047 Uiso 0.402(18) 1 calc R U P B 2
C5A_1 C 0.3968(11) 0.5883(9) 0.3515(12) 0.039(3) Uani 0.402(18) 1 d D U P B 2
H5A_1 H 0.455560 0.571373 0.362381 0.046 Uiso 0.402(18) 1 calc R U P B 2
C6A_1 C 0.3156(10) 0.5522(9) 0.3629(11) 0.037(3) Uani 0.402(18) 1 d D U P B 2
H6A_1 H 0.319383 0.510877 0.382024 0.044 Uiso 0.402(18) 1 calc R U P B 2
C7_1 C 0.4759(5) 0.6879(4) 0.3116(4) 0.0350(15) Uani 1 1 d . U . . .
C8_1 C 0.4704(6) 0.7544(4) 0.2937(4) 0.0340(15) Uani 1 1 d . U . . .
H8_1 H 0.411754 0.773286 0.285552 0.041 Uiso 1 1 calc R U . . .
C9_1 C 0.5494(5) 0.7921(4) 0.2880(4) 0.0294(15) Uani 1 1 d . U . . .
C10_1 C 0.6359(5) 0.7655(4) 0.2970(4) 0.0331(15) Uani 1 1 d . U . . .
H10_1 H 0.689637 0.791965 0.293070 0.040 Uiso 1 1 calc R U . . .
C11_1 C 0.6437(5) 0.6998(4) 0.3118(4) 0.0329(16) Uani 1 1 d . U . . .
C12_1 C 0.5638(5) 0.6615(4) 0.3210(4) 0.0376(16) Uani 1 1 d . U . . .
H12_1 H 0.569825 0.617332 0.333716 0.045 Uiso 1 1 calc R U . . .
C13_1 C 0.5398(5) 0.8626(4) 0.2740(3) 0.0274(14) Uani 1 1 d . U . . .
C14_1 C 0.7369(5) 0.6693(4) 0.3202(4) 0.0312(15) Uani 1 1 d . U . . .
P1_2 P 0.3723(3) 0.80501(16) 0.000000 0.0435(7) Uani 1 2 d S TU P D .
O1_2 O 0.4545(8) 0.7600(5) 0.000000 0.069(3) Uani 1 2 d S TU P . .
O2_2 O 0.3691(5) 0.8490(3) 0.0538(3) 0.0485(15) Uani 1 1 d . U . . .
O3_2 O -0.0887(5) 0.5441(4) 0.1547(3) 0.0571(18) Uani 1 1 d . U . . .
O4_2 O -0.2248(9) 0.5446(11) 0.1088(7) 0.078(5) Uani 0.58(3) 1 d D U P C 1
O4A_2 O -0.1925(19) 0.4975(13) 0.0998(10) 0.082(7) Uani 0.42(3) 1 d D U P C 2
C1_2 C 0.2672(8) 0.7531(6) 0.000000 0.059(3) Uani 1 2 d GS TU P . .
C2_2 C 0.2546(8) 0.7106(7) -0.0473(3) 0.057(4) Uani 0.5 1 d G U P D -1
H2_2 H 0.298431 0.709672 -0.078359 0.069 Uiso 0.5 1 calc R U P D -1
C3_2 C 0.1780(9) 0.6694(6) -0.0489(6) 0.061(4) Uani 0.5 1 d G U P D -1
C4_2 C 0.1138(8) 0.6709(7) -0.0009(8) 0.070(3) Uani 1 2 d G TU P D .
C5_2 C 0.1264(9) 0.7135(8) 0.0436(6) 0.066(4) Uani 0.5 1 d G U P D -1
C6_2 C 0.2031(9) 0.7546(6) 0.0452(3) 0.068(4) Uani 0.5 1 d G U P D -1
H6_2 H 0.211534 0.783738 0.077290 0.081 Uiso 0.5 1 calc R U P D -1
C7_2 C 0.0324(12) 0.6250(9) 0.000000 0.066(3) Uani 1 2 d S TU P . .
C8_2 C -0.0084(8) 0.6055(6) 0.0526(5) 0.064(2) Uani 1 1 d . U . . .
H8_2 H 0.017935 0.619012 0.088804 0.077 Uiso 1 1 calc R U . . .
C9_2 C -0.0886(8) 0.5657(7) 0.0525(5) 0.064(3) Uani 1 1 d . U . . .
C10_2 C -0.1298(12) 0.5487(9) 0.000000 0.064(3) Uani 1 2 d S TU P . .
H10_2 H -0.186562 0.525185 0.000000 0.077 Uiso 1 2 calc R U P . .
C11_2 C -0.1342(9) 0.5462(7) 0.1083(5) 0.076(3) Uani 1 1 d D U . . .
C1_3 C -0.0112(18) 0.7719(10) 0.3569(9) 0.111(4) Uani 0.683(19) 1 d D U P E 1
H1_3 H -0.074864 0.782896 0.354002 0.133 Uiso 0.683(19) 1 calc R U P E 1
O1_3 O -0.0025(9) 0.7173(7) 0.3576(11) 0.0701(17) Uani 0.683(19) 1 d D U P E 1
N1_3 N 0.0400(15) 0.8266(9) 0.3590(10) 0.125(4) Uani 0.683(19) 1 d D U P E 1
C2_3 C 0.004600 0.892530 0.362760 0.266 Uani 0.6827 1 d D U P E 1
H2A_3 H 0.056267 0.923654 0.363646 0.399 Uiso 0.683(19) 1 calc R U P E 1
H2B_3 H -0.034428 0.901601 0.328536 0.399 Uiso 0.683(19) 1 calc R U P E 1
H2C_3 H -0.032158 0.897205 0.398661 0.399 Uiso 0.683(19) 1 calc R U P E 1
C3_3 C 0.137(2) 0.8128(16) 0.3618(14) 0.140(6) Uani 0.683(19) 1 d D U P E 1
H3A_3 H 0.171262 0.854074 0.363291 0.210 Uiso 0.683(19) 1 calc R U P E 1
H3B_3 H 0.149685 0.786986 0.397187 0.210 Uiso 0.683(19) 1 calc R U P E 1
H3C_3 H 0.155056 0.787779 0.327023 0.210 Uiso 0.683(19) 1 calc R U P E 1
C1_4 C -0.023540 0.759810 0.338350 0.147 Uani 0.3173 1 d D U P E 2
H1_4 H -0.083981 0.749122 0.325076 0.176 Uiso 0.317(19) 1 calc R U P E 2
O1_4 O -0.002690 0.7151(12) 0.360(2) 0.0701(17) Uani 0.317(19) 1 d D U P E 2
N1_4 N -0.0140(18) 0.8215(15) 0.3195(19) 0.136(4) Uani 0.317(19) 1 d D U P E 2
C2_4 C -0.089130 0.856190 0.291300 0.197 Uani 0.3173 1 d D U P E 2
H2A_4 H -0.068751 0.900529 0.280740 0.295 Uiso 0.317(19) 1 calc R U P E 2
H2B_4 H -0.107757 0.832517 0.255764 0.295 Uiso 0.317(19) 1 calc R U P E 2
H2C_4 H -0.141783 0.859016 0.318272 0.295 Uiso 0.317(19) 1 calc R U P E 2
C3_4 C 0.078(3) 0.845(3) 0.333(3) 0.146(7) Uani 0.317(19) 1 d D U P E 2
H3A_4 H 0.084399 0.890116 0.319362 0.219 Uiso 0.317(19) 1 calc R U P E 2
H3B_4 H 0.087061 0.843344 0.375781 0.219 Uiso 0.317(19) 1 calc R U P E 2
H3C_4 H 0.123441 0.816865 0.313803 0.219 Uiso 0.317(19) 1 calc R U P E 2


_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 O3_2 2.255(6) . ?
Tb1 O3_2 2.255(6) 2_565 ?
Tb1 O1_1 2.316(5) . ?
Tb1 O1_1 2.316(5) 2_565 ?
Tb1 O5_1 2.468(6) 3_545 ?
Tb1 O5_1 2.468(6) 4_465 ?
Tb1 O4_1 2.522(5) 4_465 ?
Tb1 O4_1 2.522(5) 3_545 ?
Tb1 C13_1 2.857(7) 4_465 ?
Tb1 C13_1 2.857(7) 3_545 ?
Tb1 Tb2 4.0080(5) 2_565 ?
Tb1 Tb2 4.0080(5) . ?
Tb2 O3_1 2.265(5) . ?
Tb2 O2_2 2.292(6) 4_465 ?
Tb2 O1_4 2.34(2) . ?
Tb2 O1_3 2.380(15) . ?
Tb2 O4_1 2.381(5) 4_465 ?
Tb2 O6_1 2.422(5) 1_455 ?
Tb2 O7_1 2.430(6) 1_455 ?
Tb2 O2_1 2.455(5) 2_565 ?
Tb2 O1_1 2.541(5) 2_565 ?
Tb2 C14_1 2.775(7) 1_455 ?
Tb2 P1_1 3.1111(17) 2_565 ?
Tb3 O2_1 2.167(5) . ?
Tb3 O3W 2.3930 . ?
Tb3 O1W 2.4140 . ?
Tb3 O2W 2.4246 . ?
O1W H1WA 0.8700 . ?
O1W H1WB 0.8700 . ?
O2W H2WA 0.8701 . ?
O2W H2WB 0.8701 . ?
O3W H3WA 0.8700 . ?
O3W H3WB 0.8700 . ?
Tb3A O2_1 2.265(5) . ?
Tb3A O2WS 2.40468(8) . ?
Tb3A O3WS 2.42776(5) . ?
Tb3A O1WS 2.43363(6) . ?
O1WS H1WC 0.8700 . ?
O1WS H1WD 0.8699 . ?
O2WS H2WC 0.8701 . ?
O2WS H2WD 0.8701 . ?
O3WS H3WC 0.8783 . ?
O3WS H3WD 0.8784 . ?
P1_1 O3_1 1.511(5) . ?
P1_1 O2_1 1.527(5) . ?
P1_1 O1_1 1.530(5) . ?
P1_1 C1_1 1.807(4) . ?
O4_1 C13_1 1.266(9) . ?
O5_1 C13_1 1.251(9) . ?
O6_1 C14_1 1.255(9) . ?
O7_1 C14_1 1.260(9) . ?
C1_1 C2A_1 1.373(15) . ?
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C1_1 C6A_1 1.391(15) . ?
C2_1 C3_1 1.3900 . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9500 . ?
C4_1 C3A_1 1.366(15) . ?
C4_1 C5A_1 1.384(15) . ?
C4_1 C5_1 1.3900 . ?
C4_1 C7_1 1.508(8) . ?
C5_1 C6_1 1.3900 . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C2A_1 C3A_1 1.386(16) . ?
C2A_1 H2A_1 0.9500 . ?
C3A_1 H3A_1 0.9500 . ?
C5A_1 C6A_1 1.410(16) . ?
C5A_1 H5A_1 0.9500 . ?
C6A_1 H6A_1 0.9500 . ?
C7_1 C12_1 1.397(11) . ?
C7_1 C8_1 1.416(11) . ?
C8_1 C9_1 1.382(10) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.378(10) . ?
C9_1 C13_1 1.479(10) . ?
C10_1 C11_1 1.383(10) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.410(10) . ?
C11_1 C14_1 1.496(10) . ?
C12_1 H12_1 0.9500 . ?
P1_2 O1_2 1.501(12) . ?
P1_2 O2_2 1.519(6) 6 ?
P1_2 O2_2 1.519(6) . ?
P1_2 C1_2 1.850(9) . ?
O3_2 C11_2 1.244(13) . ?
O4_2 C11_2 1.311(16) . ?
O4A_2 C11_2 1.317(18) . ?
C1_2 C2_2 1.3946 . ?
C1_2 C6_2 1.3856 . ?
C2_2 C3_2 1.3900 . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.4330 . ?
C4_2 C4_2 0.04(3) 6 ?
C4_2 C5_2 1.3469 . ?
C4_2 C7_2 1.503(18) . ?
C5_2 C6_2 1.3900 . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.392(13) 6 ?
C7_2 C8_2 1.392(13) . ?
C8_2 C9_2 1.414(15) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.380(14) . ?
C9_2 C11_2 1.487(16) . ?
C10_2 H10_2 0.9500 . ?
C1_3 O1_3 1.120(19) . ?
C1_3 N1_3 1.34(3) . ?
C1_3 H1_3 0.9500 . ?
N1_3 C3_3 1.43(2) . ?
N1_3 C2_3 1.439(18) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C1_4 O1_4 1.08(2) . ?
C1_4 N1_4 1.34(3) . ?
C1_4 H1_4 0.9500 . ?
N1_4 C3_4 1.44(2) . ?
N1_4 C2_4 1.45(2) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3_2 Tb1 O3_2 88.0(4) . 2_565 ?
O3_2 Tb1 O1_1 160.4(2) . . ?
O3_2 Tb1 O1_1 98.9(2) 2_565 . ?
O3_2 Tb1 O1_1 98.9(2) . 2_565 ?
O3_2 Tb1 O1_1 160.4(2) 2_565 2_565 ?
O1_1 Tb1 O1_1 80.5(2) . 2_565 ?
O3_2 Tb1 O5_1 82.0(2) . 3_545 ?
O3_2 Tb1 O5_1 82.1(2) 2_565 3_545 ?
O1_1 Tb1 O5_1 116.97(19) . 3_545 ?
O1_1 Tb1 O5_1 80.77(19) 2_565 3_545 ?
O3_2 Tb1 O5_1 82.1(2) . 4_465 ?
O3_2 Tb1 O5_1 82.0(2) 2_565 4_465 ?
O1_1 Tb1 O5_1 80.77(19) . 4_465 ?
O1_1 Tb1 O5_1 116.97(19) 2_565 4_465 ?
O5_1 Tb1 O5_1 157.8(3) 3_545 4_465 ?
O3_2 Tb1 O4_1 74.5(2) . 4_465 ?
O3_2 Tb1 O4_1 131.9(2) 2_565 4_465 ?
O1_1 Tb1 O4_1 87.40(18) . 4_465 ?
O1_1 Tb1 O4_1 67.67(17) 2_565 4_465 ?
O5_1 Tb1 O4_1 136.47(18) 3_545 4_465 ?
O5_1 Tb1 O4_1 51.84(18) 4_465 4_465 ?
O3_2 Tb1 O4_1 131.9(2) . 3_545 ?
O3_2 Tb1 O4_1 74.5(2) 2_565 3_545 ?
O1_1 Tb1 O4_1 67.67(17) . 3_545 ?
O1_1 Tb1 O4_1 87.39(18) 2_565 3_545 ?
O5_1 Tb1 O4_1 51.84(18) 3_545 3_545 ?
O5_1 Tb1 O4_1 136.47(18) 4_465 3_545 ?
O4_1 Tb1 O4_1 147.6(2) 4_465 3_545 ?
O3_2 Tb1 C13_1 74.0(2) . 4_465 ?
O3_2 Tb1 C13_1 106.1(2) 2_565 4_465 ?
O1_1 Tb1 C13_1 86.43(19) . 4_465 ?
O1_1 Tb1 C13_1 93.5(2) 2_565 4_465 ?
O5_1 Tb1 C13_1 154.2(2) 3_545 4_465 ?
O5_1 Tb1 C13_1 25.88(19) 4_465 4_465 ?
O4_1 Tb1 C13_1 26.29(19) 4_465 4_465 ?
O4_1 Tb1 C13_1 153.62(19) 3_545 4_465 ?
O3_2 Tb1 C13_1 106.1(2) . 3_545 ?
O3_2 Tb1 C13_1 74.0(2) 2_565 3_545 ?
O1_1 Tb1 C13_1 93.5(2) . 3_545 ?
O1_1 Tb1 C13_1 86.43(19) 2_565 3_545 ?
O5_1 Tb1 C13_1 25.88(19) 3_545 3_545 ?
O5_1 Tb1 C13_1 154.2(2) 4_465 3_545 ?
O4_1 Tb1 C13_1 153.62(19) 4_465 3_545 ?
O4_1 Tb1 C13_1 26.29(19) 3_545 3_545 ?
C13_1 Tb1 C13_1 179.8(3) 4_465 3_545 ?
O3_2 Tb1 Tb2 161.85(18) . 2_565 ?
O3_2 Tb1 Tb2 95.1(2) 2_565 2_565 ?
O1_1 Tb1 Tb2 36.25(12) . 2_565 ?
O1_1 Tb1 Tb2 72.84(12) 2_565 2_565 ?
O5_1 Tb1 Tb2 80.72(14) 3_545 2_565 ?
O5_1 Tb1 Tb2 116.01(15) 4_465 2_565 ?
O4_1 Tb1 Tb2 115.24(13) 4_465 2_565 ?
O4_1 Tb1 Tb2 34.03(12) 3_545 2_565 ?
C13_1 Tb1 Tb2 121.80(15) 4_465 2_565 ?
C13_1 Tb1 Tb2 58.07(15) 3_545 2_565 ?
O3_2 Tb1 Tb2 95.1(2) . . ?
O3_2 Tb1 Tb2 161.85(18) 2_565 . ?
O1_1 Tb1 Tb2 72.84(12) . . ?
O1_1 Tb1 Tb2 36.25(12) 2_565 . ?
O5_1 Tb1 Tb2 116.02(15) 3_545 . ?
O5_1 Tb1 Tb2 80.72(14) 4_465 . ?
O4_1 Tb1 Tb2 34.03(12) 4_465 . ?
O4_1 Tb1 Tb2 115.24(13) 3_545 . ?
C13_1 Tb1 Tb2 58.07(15) 4_465 . ?
C13_1 Tb1 Tb2 121.80(15) 3_545 . ?
Tb2 Tb1 Tb2 87.591(15) 2_565 . ?
O3_1 Tb2 O2_2 96.5(2) . 4_465 ?
O3_1 Tb2 O1_4 77.0(3) . . ?
O2_2 Tb2 O1_4 80.8(12) 4_465 . ?
O3_1 Tb2 O1_3 77.8(3) . . ?
O2_2 Tb2 O1_3 81.8(6) 4_465 . ?
O3_1 Tb2 O4_1 81.0(2) . 4_465 ?
O2_2 Tb2 O4_1 162.7(2) 4_465 4_465 ?
O1_3 Tb2 O4_1 81.0(6) . 4_465 ?
O3_1 Tb2 O6_1 151.11(18) . 1_455 ?
O2_2 Tb2 O6_1 90.4(2) 4_465 1_455 ?
O1_3 Tb2 O6_1 75.5(4) . 1_455 ?
O4_1 Tb2 O6_1 84.20(19) 4_465 1_455 ?
O3_1 Tb2 O7_1 154.54(18) . 1_455 ?
O2_2 Tb2 O7_1 86.1(3) 4_465 1_455 ?
O1_3 Tb2 O7_1 127.5(3) . 1_455 ?
O4_1 Tb2 O7_1 103.6(2) 4_465 1_455 ?
O6_1 Tb2 O7_1 53.69(18) 1_455 1_455 ?
O3_1 Tb2 O2_1 81.70(18) . 2_565 ?
O2_2 Tb2 O2_1 72.5(2) 4_465 2_565 ?
O1_3 Tb2 O2_1 144.9(5) . 2_565 ?
O4_1 Tb2 O2_1 123.52(16) 4_465 2_565 ?
O6_1 Tb2 O2_1 127.00(17) 1_455 2_565 ?
O7_1 Tb2 O2_1 74.91(19) 1_455 2_565 ?
O3_1 Tb2 O1_1 80.88(17) . 2_565 ?
O2_2 Tb2 O1_1 130.3(2) 4_465 2_565 ?
O1_3 Tb2 O1_1 143.4(5) . 2_565 ?
O4_1 Tb2 O1_1 66.43(16) 4_465 2_565 ?
O6_1 Tb2 O1_1 115.36(18) 1_455 2_565 ?
O7_1 Tb2 O1_1 78.29(18) 1_455 2_565 ?
O2_1 Tb2 O1_1 57.92(16) 2_565 2_565 ?
O3_1 Tb2 C14_1 177.1(2) . 1_455 ?
O2_2 Tb2 C14_1 85.9(2) 4_465 1_455 ?
O1_3 Tb2 C14_1 101.0(3) . 1_455 ?
O4_1 Tb2 C14_1 96.3(2) 4_465 1_455 ?
O6_1 Tb2 C14_1 26.86(19) 1_455 1_455 ?
O7_1 Tb2 C14_1 26.98(19) 1_455 1_455 ?
O2_1 Tb2 C14_1 100.6(2) 2_565 1_455 ?
O1_1 Tb2 C14_1 98.80(19) 2_565 1_455 ?
O3_1 Tb2 P1_1 77.31(13) . 2_565 ?
O2_2 Tb2 P1_1 101.38(17) 4_465 2_565 ?
O1_3 Tb2 P1_1 155.1(3) . 2_565 ?
O4_1 Tb2 P1_1 94.73(12) 4_465 2_565 ?
O6_1 Tb2 P1_1 128.76(14) 1_455 2_565 ?
O7_1 Tb2 P1_1 77.35(13) 1_455 2_565 ?
O2_1 Tb2 P1_1 28.89(12) 2_565 2_565 ?
O1_1 Tb2 P1_1 29.26(12) 2_565 2_565 ?
C14_1 Tb2 P1_1 103.83(15) 1_455 2_565 ?
O3_1 Tb2 Tb1 69.29(14) . . ?
O2_2 Tb2 Tb1 157.12(16) 4_465 . ?
O1_4 Tb2 Tb1 111.7(10) . . ?
O1_3 Tb2 Tb1 111.1(5) . . ?
O4_1 Tb2 Tb1 36.34(12) 4_465 . ?
O6_1 Tb2 Tb1 110.77(15) 1_455 . ?
O7_1 Tb2 Tb1 99.34(17) 1_455 . ?
O2_1 Tb2 Tb1 87.36(12) 2_565 . ?
O1_1 Tb2 Tb1 32.62(11) 2_565 . ?
C14_1 Tb2 Tb1 108.93(17) 1_455 . ?
P1_1 Tb2 Tb1 58.89(3) 2_565 . ?
O2_1 Tb3 O3W 88.48(13) . . ?
O2_1 Tb3 O1W 94.83(13) . . ?
O3W Tb3 O1W 160.8 . . ?
O2_1 Tb3 O2W 79.51(13) . . ?
O3W Tb3 O2W 81.8 . . ?
O1W Tb3 O2W 117.4 . . ?
Tb3 O1W H1WA 96.7 . . ?
Tb3 O1W H1WB 158.8 . . ?
H1WA O1W H1WB 104.5 . . ?
Tb3 O2W H2WA 127.8 . . ?
Tb3 O2W H2WB 127.8 . . ?
H2WA O2W H2WB 104.5 . . ?
Tb3 O3W H3WA 127.7 . . ?
Tb3 O3W H3WB 127.7 . . ?
H3WA O3W H3WB 104.5 . . ?
O2_1 Tb3A O2WS 81.85(13) . . ?
O2_1 Tb3A O3WS 138.43(13) . . ?
O2WS Tb3A O3WS 86.808(1) . . ?
O2_1 Tb3A O1WS 72.40(13) . . ?
O2WS Tb3A O1WS 92.227(1) . . ?
O3WS Tb3A O1WS 148.250(1) . . ?
Tb3A O1WS H1WC 109.5 . . ?
Tb3A O1WS H1WD 109.5 . . ?
H1WC O1WS H1WD 104.5 . . ?
Tb3A O2WS H2WC 127.7 . . ?
Tb3A O2WS H2WD 127.7 . . ?
H2WC O2WS H2WD 104.5 . . ?
Tb3A O3WS H3WC 109.9 . . ?
Tb3A O3WS H3WD 109.9 . . ?
H3WC O3WS H3WD 104.1 . . ?
O3_1 P1_1 O2_1 112.9(3) . . ?
O3_1 P1_1 O1_1 113.7(3) . . ?
O2_1 P1_1 O1_1 104.7(3) . . ?
O3_1 P1_1 C1_1 107.3(3) . . ?
O2_1 P1_1 C1_1 110.5(3) . . ?
O1_1 P1_1 C1_1 107.8(3) . . ?
O3_1 P1_1 Tb2 123.8(2) . 2_565 ?
O2_1 P1_1 Tb2 50.96(19) . 2_565 ?
O1_1 P1_1 Tb2 54.2(2) . 2_565 ?
C1_1 P1_1 Tb2 128.8(2) . 2_565 ?
P1_1 O1_1 Tb1 136.6(3) . . ?
P1_1 O1_1 Tb2 96.5(2) . 2_565 ?
Tb1 O1_1 Tb2 111.13(19) . 2_565 ?
P1_1 O2_1 Tb3 144.0(3) . . ?
P1_1 O2_1 Tb3A 149.0(3) . . ?
P1_1 O2_1 Tb2 100.1(2) . 2_565 ?
Tb3 O2_1 Tb2 109.4(2) . 2_565 ?
P1_1 O3_1 Tb2 145.4(3) . . ?
C13_1 O4_1 Tb2 143.4(5) . 4_565 ?
C13_1 O4_1 Tb1 91.8(4) . 3 ?
Tb2 O4_1 Tb1 109.63(18) 4_565 3 ?
C13_1 O5_1 Tb1 94.7(4) . 3 ?
C14_1 O6_1 Tb2 92.5(4) . 1_655 ?
C14_1 O7_1 Tb2 92.0(5) . 1_655 ?
C2_1 C1_1 C6_1 120.0 . . ?
C2A_1 C1_1 C6A_1 118.5(10) . . ?
C2A_1 C1_1 P1_1 120.1(8) . . ?
C2_1 C1_1 P1_1 119.1(3) . . ?
C6_1 C1_1 P1_1 120.9(3) . . ?
C6A_1 C1_1 P1_1 121.3(8) . . ?
C3_1 C2_1 C1_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C4_1 C3_1 C2_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C3A_1 C4_1 C5A_1 120.9(10) . . ?
C3_1 C4_1 C5_1 120.0 . . ?
C3A_1 C4_1 C7_1 119.5(9) . . ?
C5A_1 C4_1 C7_1 119.6(8) . . ?
C3_1 C4_1 C7_1 120.0(5) . . ?
C5_1 C4_1 C7_1 120.0(5) . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C1_1 C6_1 H6_1 120.0 . . ?
C1_1 C2A_1 C3A_1 121.9(15) . . ?
C1_1 C2A_1 H2A_1 119.1 . . ?
C3A_1 C2A_1 H2A_1 119.1 . . ?
C4_1 C3A_1 C2A_1 119.3(14) . . ?
C4_1 C3A_1 H3A_1 120.3 . . ?
C2A_1 C3A_1 H3A_1 120.3 . . ?
C4_1 C5A_1 C6A_1 119.0(14) . . ?
C4_1 C5A_1 H5A_1 120.5 . . ?
C6A_1 C5A_1 H5A_1 120.5 . . ?
C1_1 C6A_1 C5A_1 120.2(14) . . ?
C1_1 C6A_1 H6A_1 119.9 . . ?
C5A_1 C6A_1 H6A_1 119.9 . . ?
C12_1 C7_1 C8_1 117.6(7) . . ?
C12_1 C7_1 C4_1 121.4(7) . . ?
C8_1 C7_1 C4_1 120.9(7) . . ?
C9_1 C8_1 C7_1 120.8(7) . . ?
C9_1 C8_1 H8_1 119.6 . . ?
C7_1 C8_1 H8_1 119.6 . . ?
C10_1 C9_1 C8_1 121.2(7) . . ?
C10_1 C9_1 C13_1 120.0(7) . . ?
C8_1 C9_1 C13_1 118.8(7) . . ?
C9_1 C10_1 C11_1 119.3(7) . . ?
C9_1 C10_1 H10_1 120.3 . . ?
C11_1 C10_1 H10_1 120.3 . . ?
C10_1 C11_1 C12_1 120.3(7) . . ?
C10_1 C11_1 C14_1 120.4(7) . . ?
C12_1 C11_1 C14_1 119.3(7) . . ?
C7_1 C12_1 C11_1 120.7(7) . . ?
C7_1 C12_1 H12_1 119.7 . . ?
C11_1 C12_1 H12_1 119.7 . . ?
O5_1 C13_1 O4_1 120.1(7) . . ?
O5_1 C13_1 C9_1 119.4(7) . . ?
O4_1 C13_1 C9_1 120.4(7) . . ?
O5_1 C13_1 Tb1 59.4(4) . 3 ?
O4_1 C13_1 Tb1 61.9(4) . 3 ?
C9_1 C13_1 Tb1 166.1(6) . 3 ?
O6_1 C14_1 O7_1 121.2(7) . . ?
O6_1 C14_1 C11_1 119.3(6) . . ?
O7_1 C14_1 C11_1 119.6(7) . . ?
O6_1 C14_1 Tb2 60.7(4) . 1_655 ?
O7_1 C14_1 Tb2 61.0(4) . 1_655 ?
C11_1 C14_1 Tb2 171.4(6) . 1_655 ?
O1_2 P1_2 O2_2 112.6(4) . 6 ?
O1_2 P1_2 O2_2 112.6(4) . . ?
O2_2 P1_2 O2_2 107.5(5) 6 . ?
O1_2 P1_2 C1_2 107.6(7) . . ?
O2_2 P1_2 C1_2 108.2(4) 6 . ?
O2_2 P1_2 C1_2 108.2(4) . . ?
P1_2 O2_2 Tb2 155.0(4) . 4_565 ?
C11_2 O3_2 Tb1 157.6(9) . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 P1_2 117.5(5) . . ?
C6_2 C1_2 P1_2 122.5(5) . . ?
C1_2 C2_2 C3_2 119.9 . . ?
C1_2 C2_2 H2_2 120.1 . . ?
C3_2 C2_2 H2_2 120.1 . . ?
C4_2 C3_2 C2_2 119.0 . . ?
C4_2 C4_2 C5_2 41.06(12) 6 . ?
C4_2 C4_2 C3_2 139.65(12) 6 . ?
C5_2 C4_2 C3_2 120.0 . . ?
C4_2 C4_2 C7_2 89.3(11) 6 . ?
C5_2 C4_2 C7_2 119.7(10) . . ?
C3_2 C4_2 C7_2 120.3(10) . . ?
C4_2 C5_2 C6_2 121.0 . . ?
C5_2 C6_2 C1_2 120.1 . . ?
C5_2 C6_2 H6_2 119.9 . . ?
C1_2 C6_2 H6_2 119.9 . . ?
C8_2 C7_2 C8_2 118.6(15) 6 . ?
C8_2 C7_2 C4_2 119.8(10) 6 . ?
C8_2 C7_2 C4_2 121.4(10) . . ?
C8_2 C7_2 C4_2 121.4(10) 6 6 ?
C8_2 C7_2 C4_2 119.8(10) . 6 ?
C4_2 C7_2 C4_2 1.6(13) . 6 ?
C7_2 C8_2 C9_2 120.6(11) . . ?
C7_2 C8_2 H8_2 119.7 . . ?
C9_2 C8_2 H8_2 119.7 . . ?
C10_2 C9_2 C8_2 120.0(11) . . ?
C10_2 C9_2 C11_2 118.8(11) . . ?
C8_2 C9_2 C11_2 121.0(10) . . ?
C9_2 C10_2 C9_2 120.0(16) . 6 ?
C9_2 C10_2 H10_2 120.0 . . ?
C9_2 C10_2 H10_2 120.0 6 . ?
O3_2 C11_2 O4_2 121.4(13) . . ?
O3_2 C11_2 O4A_2 116.0(14) . . ?
O3_2 C11_2 C9_2 120.1(11) . . ?
O4_2 C11_2 C9_2 117.1(12) . . ?
O4A_2 C11_2 C9_2 111.0(14) . . ?
O1_3 C1_3 N1_3 140(3) . . ?
O1_3 C1_3 H1_3 110.1 . . ?
N1_3 C1_3 H1_3 110.1 . . ?
C1_3 O1_3 Tb2 140.4(16) . . ?
C1_3 N1_3 C3_3 112.2(19) . . ?
C1_3 N1_3 C2_3 125.6(19) . . ?
C3_3 N1_3 C2_3 122(2) . . ?
N1_3 C2_3 H2A_3 109.5 . . ?
N1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
N1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
N1_3 C3_3 H3A_3 109.5 . . ?
N1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
N1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
O1_4 C1_4 N1_4 156.0(15) . . ?
O1_4 C1_4 H1_4 102.0 . . ?
N1_4 C1_4 H1_4 102.0 . . ?
C1_4 O1_4 Tb2 121.2(18) . . ?
C1_4 N1_4 C3_4 110(2) . . ?
C1_4 N1_4 C2_4 122(2) . . ?
C3_4 N1_4 C2_4 129(3) . . ?
N1_4 C2_4 H2A_4 109.5 . . ?
N1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
N1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
N1_4 C3_4 H3A_4 109.5 . . ?
N1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
N1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?

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
O3_1 P1_1 O1_1 Tb1 14.7(5) . . . . ?
O2_1 P1_1 O1_1 Tb1 138.3(4) . . . . ?
C1_1 P1_1 O1_1 Tb1 -104.1(4) . . . . ?
Tb2 P1_1 O1_1 Tb1 130.4(5) 2_565 . . . ?
O3_1 P1_1 O1_1 Tb2 -115.7(3) . . . 2_565 ?
O2_1 P1_1 O1_1 Tb2 7.9(3) . . . 2_565 ?
C1_1 P1_1 O1_1 Tb2 125.5(2) . . . 2_565 ?
O3_1 P1_1 O2_1 Tb3 -29.1(6) . . . . ?
O1_1 P1_1 O2_1 Tb3 -153.2(5) . . . . ?
C1_1 P1_1 O2_1 Tb3 91.1(6) . . . . ?
Tb2 P1_1 O2_1 Tb3 -144.9(6) 2_565 . . . ?
O3_1 P1_1 O2_1 Tb3A -60.8(7) . . . . ?
O1_1 P1_1 O2_1 Tb3A 175.1(6) . . . . ?
C1_1 P1_1 O2_1 Tb3A 59.4(7) . . . . ?
Tb2 P1_1 O2_1 Tb3A -176.6(7) 2_565 . . . ?
O3_1 P1_1 O2_1 Tb2 115.9(3) . . . 2_565 ?
O1_1 P1_1 O2_1 Tb2 -8.2(3) . . . 2_565 ?
C1_1 P1_1 O2_1 Tb2 -124.0(3) . . . 2_565 ?
O2_1 P1_1 O3_1 Tb2 -113.9(6) . . . . ?
O1_1 P1_1 O3_1 Tb2 5.1(7) . . . . ?
C1_1 P1_1 O3_1 Tb2 124.1(6) . . . . ?
Tb2 P1_1 O3_1 Tb2 -56.6(7) 2_565 . . . ?
O3_1 P1_1 C1_1 C2A_1 -32.9(14) . . . . ?
O2_1 P1_1 C1_1 C2A_1 -156.3(14) . . . . ?
O1_1 P1_1 C1_1 C2A_1 89.9(14) . . . . ?
Tb2 P1_1 C1_1 C2A_1 147.9(14) 2_565 . . . ?
O3_1 P1_1 C1_1 C2_1 -5.0(7) . . . . ?
O2_1 P1_1 C1_1 C2_1 -128.4(7) . . . . ?
O1_1 P1_1 C1_1 C2_1 117.8(7) . . . . ?
Tb2 P1_1 C1_1 C2_1 175.8(6) 2_565 . . . ?
O3_1 P1_1 C1_1 C6_1 176.2(7) . . . . ?
O2_1 P1_1 C1_1 C6_1 52.8(7) . . . . ?
O1_1 P1_1 C1_1 C6_1 -61.0(7) . . . . ?
Tb2 P1_1 C1_1 C6_1 -3.0(7) 2_565 . . . ?
O3_1 P1_1 C1_1 C6A_1 142.9(14) . . . . ?
O2_1 P1_1 C1_1 C6A_1 19.5(14) . . . . ?
O1_1 P1_1 C1_1 C6A_1 -94.3(14) . . . . ?
Tb2 P1_1 C1_1 C6A_1 -36.3(14) 2_565 . . . ?
C6_1 C1_1 C2_1 C3_1 0.0 . . . . ?
P1_1 C1_1 C2_1 C3_1 -178.8(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C7_1 179.1(7) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0 . . . . ?
C7_1 C4_1 C5_1 C6_1 -179.1(7) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.0 . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0 . . . . ?
P1_1 C1_1 C6_1 C5_1 178.8(5) . . . . ?
C6A_1 C1_1 C2A_1 C3A_1 5(3) . . . . ?
P1_1 C1_1 C2A_1 C3A_1 -179.2(17) . . . . ?
C5A_1 C4_1 C3A_1 C2A_1 -4(3) . . . . ?
C7_1 C4_1 C3A_1 C2A_1 179.5(17) . . . . ?
C1_1 C2A_1 C3A_1 C4_1 0(3) . . . . ?
C3A_1 C4_1 C5A_1 C6A_1 4(3) . . . . ?
C7_1 C4_1 C5A_1 C6A_1 -179.7(16) . . . . ?
C2A_1 C1_1 C6A_1 C5A_1 -5(3) . . . . ?
P1_1 C1_1 C6A_1 C5A_1 179.1(16) . . . . ?
C4_1 C5A_1 C6A_1 C1_1 1(3) . . . . ?
C3A_1 C4_1 C7_1 C12_1 -176.4(15) . . . . ?
C5A_1 C4_1 C7_1 C12_1 6.9(17) . . . . ?
C3_1 C4_1 C7_1 C12_1 155.3(9) . . . . ?
C5_1 C4_1 C7_1 C12_1 -25.6(12) . . . . ?
C3A_1 C4_1 C7_1 C8_1 8.1(17) . . . . ?
C5A_1 C4_1 C7_1 C8_1 -168.6(15) . . . . ?
C3_1 C4_1 C7_1 C8_1 -20.3(12) . . . . ?
C5_1 C4_1 C7_1 C8_1 158.9(9) . . . . ?
C12_1 C7_1 C8_1 C9_1 -2.4(13) . . . . ?
C4_1 C7_1 C8_1 C9_1 173.3(8) . . . . ?
C7_1 C8_1 C9_1 C10_1 2.8(13) . . . . ?
C7_1 C8_1 C9_1 C13_1 -174.9(8) . . . . ?
C8_1 C9_1 C10_1 C11_1 0.3(13) . . . . ?
C13_1 C9_1 C10_1 C11_1 178.1(8) . . . . ?
C9_1 C10_1 C11_1 C12_1 -3.8(13) . . . . ?
C9_1 C10_1 C11_1 C14_1 178.3(8) . . . . ?
C8_1 C7_1 C12_1 C11_1 -1.1(13) . . . . ?
C4_1 C7_1 C12_1 C11_1 -176.8(8) . . . . ?
C10_1 C11_1 C12_1 C7_1 4.2(13) . . . . ?
C14_1 C11_1 C12_1 C7_1 -177.8(8) . . . . ?
Tb1 O5_1 C13_1 O4_1 12.8(8) 3 . . . ?
Tb1 O5_1 C13_1 C9_1 -164.0(6) 3 . . . ?
Tb2 O4_1 C13_1 O5_1 114.9(8) 4_565 . . . ?
Tb1 O4_1 C13_1 O5_1 -12.5(8) 3 . . . ?
Tb2 O4_1 C13_1 C9_1 -68.4(11) 4_565 . . . ?
Tb1 O4_1 C13_1 C9_1 164.3(7) 3 . . . ?
Tb2 O4_1 C13_1 Tb1 127.3(8) 4_565 . . 3 ?
C10_1 C9_1 C13_1 O5_1 -32.2(11) . . . . ?
C8_1 C9_1 C13_1 O5_1 145.6(8) . . . . ?
C10_1 C9_1 C13_1 O4_1 151.1(8) . . . . ?
C8_1 C9_1 C13_1 O4_1 -31.2(11) . . . . ?
C10_1 C9_1 C13_1 Tb1 -113(2) . . . 3 ?
C8_1 C9_1 C13_1 Tb1 64(2) . . . 3 ?
Tb2 O6_1 C14_1 O7_1 -8.6(9) 1_655 . . . ?
Tb2 O6_1 C14_1 C11_1 170.2(7) 1_655 . . . ?
Tb2 O7_1 C14_1 O6_1 8.6(9) 1_655 . . . ?
Tb2 O7_1 C14_1 C11_1 -170.2(7) 1_655 . . . ?
C10_1 C11_1 C14_1 O6_1 -1.2(13) . . . . ?
C12_1 C11_1 C14_1 O6_1 -179.2(8) . . . . ?
C10_1 C11_1 C14_1 O7_1 177.5(8) . . . . ?
C12_1 C11_1 C14_1 O7_1 -0.4(13) . . . . ?
O1_2 P1_2 O2_2 Tb2 -17.7(12) . . . 4_565 ?
O2_2 P1_2 O2_2 Tb2 -142.2(7) 6 . . 4_565 ?
C1_2 P1_2 O2_2 Tb2 101.1(11) . . . 4_565 ?
O1_2 P1_2 C1_2 C2_2 -60.5(7) . . . . ?
O2_2 P1_2 C1_2 C2_2 61.3(8) 6 . . . ?
O2_2 P1_2 C1_2 C2_2 177.6(7) . . . . ?
O1_2 P1_2 C1_2 C6_2 118.3(8) . . . . ?
O2_2 P1_2 C1_2 C6_2 -119.8(7) 6 . . . ?
O2_2 P1_2 C1_2 C6_2 -3.6(9) . . . . ?
C6_2 C1_2 C2_2 C3_2 -0.3 . . . . ?
P1_2 C1_2 C2_2 C3_2 178.6(9) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.1 . . . . ?
C2_2 C3_2 C4_2 C4_2 -45.68(13) . . . 6 ?
C2_2 C3_2 C4_2 C5_2 2.6 . . . . ?
C2_2 C3_2 C4_2 C7_2 -177.4(15) . . . . ?
C4_2 C4_2 C5_2 C6_2 129.98(11) 6 . . . ?
C3_2 C4_2 C5_2 C6_2 -2.6 . . . . ?
C7_2 C4_2 C5_2 C6_2 177.3(15) . . . . ?
C4_2 C5_2 C6_2 C1_2 1.2 . . . . ?
C2_2 C1_2 C6_2 C5_2 0.3 . . . . ?
P1_2 C1_2 C6_2 C5_2 -178.5(10) . . . . ?
C4_2 C4_2 C7_2 C8_2 177(47) 6 . . 6 ?
C5_2 C4_2 C7_2 C8_2 148.4(13) . . . 6 ?
C3_2 C4_2 C7_2 C8_2 -32(2) . . . 6 ?
C4_2 C4_2 C7_2 C8_2 2.6(17) 6 . . . ?
C5_2 C4_2 C7_2 C8_2 -26(2) . . . . ?
C3_2 C4_2 C7_2 C8_2 153.7(14) . . . . ?
C5_2 C4_2 C7_2 C4_2 -28.9(8) . . . 6 ?
C3_2 C4_2 C7_2 C4_2 151.1(8) . . . 6 ?
C8_2 C7_2 C8_2 C9_2 1(3) 6 . . . ?
C4_2 C7_2 C8_2 C9_2 175.9(15) . . . . ?
C4_2 C7_2 C8_2 C9_2 175.9(14) 6 . . . ?
C7_2 C8_2 C9_2 C10_2 -3(2) . . . . ?
C7_2 C8_2 C9_2 C11_2 -178.3(14) . . . . ?
C8_2 C9_2 C10_2 C9_2 5(3) . . . 6 ?
C11_2 C9_2 C10_2 C9_2 -179.5(11) . . . 6 ?
Tb1 O3_2 C11_2 O4_2 103(3) . . . . ?
Tb1 O3_2 C11_2 O4A_2 47(3) . . . . ?
Tb1 O3_2 C11_2 C9_2 -91(2) . . . . ?
C10_2 C9_2 C11_2 O3_2 160.0(14) . . . . ?
C8_2 C9_2 C11_2 O3_2 -25(2) . . . . ?
C10_2 C9_2 C11_2 O4_2 -33(2) . . . . ?
C8_2 C9_2 C11_2 O4_2 141.8(16) . . . . ?
C10_2 C9_2 C11_2 O4A_2 20(2) . . . . ?
C8_2 C9_2 C11_2 O4A_2 -164.8(19) . . . . ?
N1_3 C1_3 O1_3 Tb2 -179(2) . . . . ?
O1_3 C1_3 N1_3 C3_3 2(3) . . . . ?
O1_3 C1_3 N1_3 C2_3 -174(3) . . . . ?
N1_4 C1_4 O1_4 Tb2 -171(4) . . . . ?
O1_4 C1_4 N1_4 C3_4 3(6) . . . . ?
O1_4 C1_4 N1_4 C2_4 -175(6) . . . . ?

_refine_diff_density_max         3.540
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.289




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

data_GdPCF
_database_code_depnum_ccdc_archive 'CCDC 2063216'
loop_
_audit_author_name
_audit_author_address
'Huiru Jing'
;Fudan university
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        GdPCF
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Gd7 (C14 O7 P H7)6 (C3 N H7 O)4 (H2 O)3'
_chemical_formula_sum            'C96 H76 Gd7 N4 O49 P6'
_chemical_formula_weight         3356.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -3.4578 11.1283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'

_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'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.4962(6)
_cell_length_b                   20.3758(8)
_cell_length_c                   22.8688(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6754.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      3.66
_cell_measurement_theta_max      61.83

_exptl_crystal_description       rod-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_F_000             3220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    18.561
_shelx_estimated_absorpt_T_min   0.196
_shelx_estimated_absorpt_T_max   0.402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.134
_exptl_absorpt_correction_T_max  0.328
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48154
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.140
_diffrn_reflns_theta_max         61.957
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8210
_reflns_number_gt                6088
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1039P)²+16.5510P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00042(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8210
_refine_ls_number_parameters     476
_refine_ls_number_restraints     783
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1742
_refine_ls_wR_factor_gt          0.1571
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.40692(3) 0.61957(2) 0.64667(2) 0.02777(13) Uani 1 1 d . U . . .
Gd2 Gd 0.000000 1.000000 0.27363(2) 0.02858(15) Uani 1 2 d S TU P . .
Gd3 Gd 0.633376 0.460896 0.500000 0.027 Uani 0.0826 1 d . U P A -1
O1W O 0.684846 0.573606 0.500000 0.049(5) Uani 0.0826(7) 1 d S U P A -1
O2W O 0.469826 0.440187 0.500000 0.033(7) Uani 0.0826(7) 1 d S U P A -1
O3W O 0.797565 0.441502 0.503986 0.022(3) Uani 0.0826(7) 1 d S U P A -1
Gd4 Gd 0.681773 0.455367 0.500000 0.027 Uani 0.1674(7) 1 d S U P A -2
O4W O 0.8248(18) 0.4289(13) 0.5562(10) 0.022(3) Uani 0.1674(7) 1 d . U P A -2
O5W O 0.517835 0.481284 0.500000 0.047(5) Uani 0.1674(7) 1 d S U P A -2
O6W O 0.735783 0.566936 0.500000 0.049(5) Uani 0.1674(7) 1 d S U P A -2
P1_1 P 0.62472(12) 0.53154(8) 0.64066(7) 0.0232(3) Uani 1 1 d . U . . .
O1_1 O 0.5496(3) 0.5804(2) 0.6247(2) 0.0280(10) Uani 1 1 d . U . . .
O2_1 O 0.6030(3) 0.4916(2) 0.69590(19) 0.0247(9) Uani 1 1 d . U . . .
O3_1 O 0.6399(3) 0.4791(2) 0.59353(19) 0.0262(9) Uani 1 1 d . U . . .
O4_1 O 1.2416(4) 0.6104(3) 0.6637(3) 0.0437(13) Uani 1 1 d . U . . .
O5_1 O 1.3064(3) 0.7034(2) 0.6879(2) 0.0366(12) Uani 1 1 d . U . . .
O6_1 O 1.0956(3) 0.9032(3) 0.7056(2) 0.0348(11) Uani 1 1 d . U . . .
O7_1 O 0.9714(4) 0.8829(2) 0.7574(2) 0.0289(10) Uani 1 1 d . U . . .
C1_1 C 0.7302(3) 0.5775(2) 0.6531(3) 0.0253(12) Uani 1 1 d DG U . . .
C2_1 C 0.8125(5) 0.54519(19) 0.6653(7) 0.032(3) Uani 0.59(3) 1 d DG U P B 1
H2_1 H 0.814373 0.499571 0.665616 0.039 Uiso 0.59(3) 1 calc R U P B 1
C3_1 C 0.8919(4) 0.5811(3) 0.6769(7) 0.035(3) Uani 0.59(3) 1 d DG U P B 1
H3_1 H 0.946986 0.559501 0.684957 0.042 Uiso 0.59(3) 1 calc R U P B 1
C4_1 C 0.8891(3) 0.6493(3) 0.6763(3) 0.0326(15) Uani 1 1 d DG U . B .
C5_1 C 0.8068(5) 0.68156(19) 0.6642(7) 0.034(3) Uani 0.59(3) 1 d DG U P B 1
H5_1 H 0.804929 0.727184 0.663860 0.040 Uiso 0.59(3) 1 calc R U P B 1
C6_1 C 0.7274(4) 0.6457(2) 0.6526(7) 0.033(3) Uani 0.59(3) 1 d DG U P B 1
H6_1 H 0.672315 0.667255 0.644518 0.040 Uiso 0.59(3) 1 calc R U P B 1
C2A_1 C 0.8146(10) 0.5518(9) 0.6414(13) 0.036(4) Uani 0.41(3) 1 d D U P B 2
H2A_1 H 0.818269 0.509716 0.625773 0.043 Uiso 0.41(3) 1 calc R U P B 2
C3A_1 C 0.8957(11) 0.5861(9) 0.6520(14) 0.040(4) Uani 0.41(3) 1 d D U P B 2
H3A_1 H 0.952853 0.567842 0.643217 0.048 Uiso 0.41(3) 1 calc R U P B 2
C5A_1 C 0.8039(10) 0.6751(9) 0.6861(13) 0.035(4) Uani 0.41(3) 1 d D U P B 2
H5A_1 H 0.799116 0.717716 0.700345 0.042 Uiso 0.41(3) 1 calc R U P B 2
C6A_1 C 0.7242(11) 0.6398(9) 0.6753(13) 0.035(4) Uani 0.41(3) 1 d D U P B 2
H6A_1 H 0.666846 0.658286 0.683053 0.042 Uiso 0.41(3) 1 calc R U P B 2
C7_1 C 0.9749(5) 0.6889(3) 0.6877(3) 0.0327(15) Uani 1 1 d . U . . .
C8_1 C 1.0625(5) 0.6622(3) 0.6790(3) 0.0336(15) Uani 1 1 d . U . . .
H8_1 H 1.068109 0.618726 0.667233 0.040 Uiso 1 1 calc R U . . .
C9_1 C 1.1421(5) 0.6999(3) 0.6877(3) 0.0292(14) Uani 1 1 d . U . . .
C10_1 C 1.1347(5) 0.7652(3) 0.7031(3) 0.0286(14) Uani 1 1 d . U . . .
H10_1 H 1.187279 0.790820 0.707631 0.034 Uiso 1 1 calc R U . . .
C11_1 C 1.0479(5) 0.7919(3) 0.7117(3) 0.0273(13) Uani 1 1 d . U . . .
C12_1 C 0.9700(5) 0.7548(3) 0.7063(3) 0.0300(14) Uani 1 1 d . U . . .
H12_1 H 0.912952 0.773178 0.715074 0.036 Uiso 1 1 calc R U . . .
C13_1 C 1.2355(5) 0.6696(3) 0.6800(3) 0.0314(14) Uani 1 1 d . U . . .
C14_1 C 1.0395(5) 0.8626(3) 0.7262(3) 0.0266(13) Uani 1 1 d . U . . .
P1_2 P 0.3706(2) 0.69564(13) 0.500000 0.0367(6) Uani 1 2 d S TU P D .
O1_2 O 0.3671(4) 0.6517(3) 0.5537(2) 0.0439(13) Uani 1 1 d . U . . .
O2_2 O 0.4533(7) 0.7401(5) 0.500000 0.061(2) Uani 1 2 d S TU P . .
O3_2 O -0.0876(5) 0.9551(3) 0.3451(3) 0.0546(17) Uani 1 1 d . U . . .
O4_2 O -0.2256(9) 0.9541(12) 0.3906(6) 0.077(6) Uani 0.56(3) 1 d D U P C 1
O4A_2 O -0.1917(18) 1.0058(13) 0.4004(8) 0.081(8) Uani 0.44(3) 1 d D U P C 2
C1_2 C 0.2658(7) 0.7470(5) 0.500000 0.046(2) Uani 1 2 d GS TU P . .
C2_2 C 0.2018(8) 0.7466(6) 0.5450(3) 0.073(5) Uani 0.5 1 d G U P D -1
H2_2 H 0.209537 0.718299 0.576497 0.088 Uiso 0.5 1 calc R U P D -1
C3_2 C 0.1260(8) 0.7883(7) 0.5431(5) 0.070(5) Uani 0.5 1 d G U P D -1
H3_2 H 0.082748 0.786906 0.573056 0.084 Uiso 0.5 1 calc R U P D -1
C4_2 C 0.1142(7) 0.8306(6) 0.4989(6) 0.060(3) Uani 1 2 d G TU P D .
C5_2 C 0.1782(8) 0.8310(5) 0.4506(5) 0.049(4) Uani 0.5 1 d G U P D -1
H5_2 H 0.168975 0.858662 0.418823 0.058 Uiso 0.5 1 calc R U P D -1
C6_2 C 0.2540(7) 0.7892(5) 0.4525(2) 0.045(3) Uani 0.5 1 d G U P D -1
H6_2 H 0.296745 0.789409 0.422205 0.054 Uiso 0.5 1 calc R U P D -1
C7_2 C 0.0308(10) 0.8745(7) 0.500000 0.051(3) Uani 1 2 d S TU P . .
C8_2 C -0.0083(7) 0.8964(5) 0.4477(4) 0.055(2) Uani 1 1 d . U . . .
H8_2 H 0.018980 0.884953 0.412384 0.066 Uiso 1 1 calc R U . . .
C10_2 C -0.1273(10) 0.9520(7) 0.500000 0.050(3) Uani 1 2 d S TU P . .
H10_2 H -0.182273 0.975573 0.499999 0.060 Uiso 1 2 calc R U P . .
C11_2 C -0.1321(8) 0.9557(6) 0.3926(4) 0.075(3) Uani 1 1 d D U . . .
C9_2 C -0.0875(6) 0.9350(5) 0.4477(4) 0.052(2) Uani 1 1 d . U . . .
C1_3 C 0.483500 0.774000 0.652500 0.050 Uani 0.6025 1 d D U P E 1
H1_3 H 0.422029 0.784203 0.659768 0.060 Uiso 0.602(13) 1 calc R U P E 1
O1_3 O 0.4983(16) 0.7169(11) 0.6459(8) 0.042(3) Uani 0.602(13) 1 d D U P E 1
N1_3 N 0.5369(12) 0.8231(8) 0.6513(8) 0.088(4) Uani 0.602(13) 1 d D U P E 1
C2_3 C 0.6391(13) 0.8077(14) 0.6418(13) 0.108(6) Uani 0.602(13) 1 d D U P E 1
H2A_3 H 0.650117 0.762148 0.649769 0.161 Uiso 0.602(13) 1 calc R U P E 1
H2AB_3 H 0.675723 0.834150 0.667663 0.161 Uiso 0.602(13) 1 calc R U P E 1
H2AC_3 H 0.655477 0.817234 0.602032 0.161 Uiso 0.602(13) 1 calc R U P E 1
C3_3 C 0.515(3) 0.8963(11) 0.6494(16) 0.155(10) Uani 0.602(13) 1 d D U P E 1
H3A_3 H 0.515066 0.911009 0.609530 0.233 Uiso 0.602(13) 1 calc R U P E 1
H3AB_3 H 0.561243 0.919960 0.671002 0.233 Uiso 0.602(13) 1 calc R U P E 1
H3AC_3 H 0.455697 0.903983 0.666484 0.233 Uiso 0.602(13) 1 calc R U P E 1
C1_4 C 0.5506(18) 0.7351(12) 0.6034(13) 0.087(4) Uani 0.398(13) 1 d D U P E 2
H1_4 H 0.564882 0.705844 0.573549 0.104 Uiso 0.398(13) 1 calc R U P E 2
O1_4 O 0.490(3) 0.7183(14) 0.6352(15) 0.051(4) Uani 0.398(13) 1 d D U P E 2
N1_4 N 0.5990(18) 0.7875(13) 0.6044(12) 0.102(5) Uani 0.398(13) 1 d D U P E 2
C2_4 C 0.669(3) 0.802(2) 0.5556(18) 0.144(11) Uani 0.398(13) 1 d D U P E 2
H2A_4 H 0.698776 0.842876 0.563213 0.216 Uiso 0.398(13) 1 calc R U P E 2
H2AB_4 H 0.713803 0.767349 0.554267 0.216 Uiso 0.398(13) 1 calc R U P E 2
H2AC_4 H 0.637060 0.804105 0.518767 0.216 Uiso 0.398(13) 1 calc R U P E 2
C3_4 C 0.587(3) 0.8416(19) 0.6508(19) 0.116(8) Uani 0.398(13) 1 d D U P E 2
H3A_4 H 0.630661 0.876342 0.643291 0.174 Uiso 0.398(13) 1 calc R U P E 2
H3AB_4 H 0.525807 0.858709 0.649185 0.174 Uiso 0.398(13) 1 calc R U P E 2
H3AC_4 H 0.598799 0.823605 0.688936 0.174 Uiso 0.398(13) 1 calc R U P E 2


_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 O1_1 2.272(5) . ?
Gd1 O1_2 2.297(5) . ?
Gd1 O1_4 2.36(2) . ?
Gd1 O7_1 2.385(5) 4_466 ?
Gd1 O1_3 2.385(15) . ?
Gd1 O5_1 2.434(5) 1_455 ?
Gd1 O4_1 2.435(6) 1_455 ?
Gd1 O3_1 2.446(4) 2_665 ?
Gd1 O2_1 2.533(4) 2_665 ?
Gd1 C13_1 2.792(7) 1_455 ?
Gd1 P1_1 3.1159(16) 2_665 ?
Gd1 Gd2 4.0232(5) 7_676 ?
Gd2 O3_2 2.263(6) 2_575 ?
Gd2 O3_2 2.263(6) . ?
Gd2 O2_1 2.328(4) 8_665 ?
Gd2 O2_1 2.328(4) 7_575 ?
Gd2 O6_1 2.457(5) 5_676 ?
Gd2 O6_1 2.457(5) 6_456 ?
Gd2 O7_1 2.523(5) 6_456 ?
Gd2 O7_1 2.523(5) 5_676 ?
Gd2 C14_1 2.858(6) 6_456 ?
Gd2 C14_1 2.858(6) 5_676 ?
Gd3 O3_1 2.173(4) . ?
Gd3 O2W 2.4081 . ?
Gd3 O3W 2.4144 . ?
Gd3 O1W 2.4147 . ?
Gd4 O3_1 2.275(4) . ?
Gd4 O6W 2.40434(9) . ?
Gd4 O5W 2.43445(9) . ?
Gd4 O4W 2.50(3) . ?
P1_1 O1_1 1.521(5) . ?
P1_1 O3_1 1.533(5) . ?
P1_1 O2_1 1.535(5) . ?
P1_1 C1_1 1.815(4) . ?
O4_1 C13_1 1.265(8) . ?
O5_1 C13_1 1.251(9) . ?
O6_1 C14_1 1.253(9) . ?
O7_1 C14_1 1.287(8) . ?
C1_1 C2A_1 1.358(15) . ?
C1_1 C6A_1 1.370(15) . ?
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C2_1 C3_1 1.3900 . ?
C2_1 H2_1 0.9300 . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5A_1 1.361(15) . ?
C4_1 C5_1 1.3900 . ?
C4_1 C3A_1 1.405(15) . ?
C4_1 C7_1 1.505(8) . ?
C5_1 C6_1 1.3900 . ?
C5_1 H5_1 0.9300 . ?
C6_1 H6_1 0.9300 . ?
C2A_1 C3A_1 1.390(16) . ?
C2A_1 H2A_1 0.9300 . ?
C3A_1 H3A_1 0.9300 . ?
C5A_1 C6A_1 1.383(16) . ?
C5A_1 H5A_1 0.9300 . ?
C6A_1 H6A_1 0.9300 . ?
C7_1 C8_1 1.395(10) . ?
C7_1 C12_1 1.411(9) . ?
C8_1 C9_1 1.400(10) . ?
C8_1 H8_1 0.9300 . ?
C9_1 C10_1 1.379(9) . ?
C9_1 C13_1 1.499(10) . ?
C10_1 C11_1 1.385(10) . ?
C10_1 H10_1 0.9300 . ?
C11_1 C12_1 1.365(10) . ?
C11_1 C14_1 1.483(9) . ?
C12_1 H12_1 0.9300 . ?
P1_2 O2_2 1.503(10) . ?
P1_2 O1_2 1.522(5) . ?
P1_2 O1_2 1.522(5) 6_556 ?
P1_2 C1_2 1.845(7) . ?
O3_2 C11_2 1.263(11) . ?
O4_2 C11_2 1.357(15) . ?
O4A_2 C11_2 1.350(16) . ?
C1_2 C2_2 1.3847 . ?
C1_2 C6_2 1.3954 . ?
C2_2 C3_2 1.3900 . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.3377 . ?
C3_2 H3_2 0.9300 . ?
C4_2 C4_2 0.05(3) 6_556 ?
C4_2 C5_2 1.4422 . ?
C4_2 C7_2 1.505(15) . ?
C5_2 C6_2 1.3900 . ?
C5_2 H5_2 0.9300 . ?
C6_2 H6_2 0.9300 . ?
C7_2 C8_2 1.396(11) 6_556 ?
C7_2 C8_2 1.396(11) . ?
C8_2 C9_2 1.391(13) . ?
C8_2 H8_2 0.9300 . ?
C10_2 C9_2 1.373(11) 6_556 ?
C10_2 C9_2 1.373(11) . ?
C10_2 H10_2 0.9300 . ?
C11_2 C9_2 1.478(13) . ?
C1_3 O1_3 1.19(3) . ?
C1_3 N1_3 1.266(16) . ?
C1_3 H1_3 0.9300 . ?
N1_3 C3_3 1.52(2) . ?
N1_3 C2_3 1.53(2) . ?
C2_3 H2A_3 0.9600 . ?
C2_3 H2AB_3 0.9600 . ?
C2_3 H2AC_3 0.9600 . ?
C3_3 H3A_3 0.9600 . ?
C3_3 H3AB_3 0.9600 . ?
C3_3 H3AC_3 0.9600 . ?
C1_4 O1_4 1.19(3) . ?
C1_4 N1_4 1.28(2) . ?
C1_4 H1_4 0.9300 . ?
N1_4 C2_4 1.53(2) . ?
N1_4 C3_4 1.54(2) . ?
C2_4 H2A_4 0.9600 . ?
C2_4 H2AB_4 0.9600 . ?
C2_4 H2AC_4 0.9600 . ?
C3_4 H3A_4 0.9600 . ?
C3_4 H3AB_4 0.9600 . ?
C3_4 H3AC_4 0.9600 . ?

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_1 Gd1 O1_2 97.13(19) . . ?
O1_1 Gd1 O1_4 79.2(11) . . ?
O1_2 Gd1 O1_4 77.4(8) . . ?
O1_1 Gd1 O7_1 80.75(18) . 4_466 ?
O1_2 Gd1 O7_1 162.8(2) . 4_466 ?
O1_1 Gd1 O1_3 77.6(7) . . ?
O1_2 Gd1 O1_3 84.0(5) . . ?
O7_1 Gd1 O1_3 78.9(5) 4_466 . ?
O1_1 Gd1 O5_1 151.19(17) . 1_455 ?
O1_2 Gd1 O5_1 90.45(19) . 1_455 ?
O7_1 Gd1 O5_1 83.89(18) 4_466 1_455 ?
O1_3 Gd1 O5_1 75.6(7) . 1_455 ?
O1_1 Gd1 O4_1 154.69(17) . 1_455 ?
O1_2 Gd1 O4_1 85.5(2) . 1_455 ?
O7_1 Gd1 O4_1 103.7(2) 4_466 1_455 ?
O1_3 Gd1 O4_1 127.7(7) . 1_455 ?
O5_1 Gd1 O4_1 53.35(17) 1_455 1_455 ?
O1_1 Gd1 O3_1 81.61(17) . 2_665 ?
O1_2 Gd1 O3_1 72.82(18) . 2_665 ?
O7_1 Gd1 O3_1 123.25(15) 4_466 2_665 ?
O1_3 Gd1 O3_1 146.5(6) . 2_665 ?
O5_1 Gd1 O3_1 127.09(16) 1_455 2_665 ?
O4_1 Gd1 O3_1 75.12(17) 1_455 2_665 ?
O1_1 Gd1 O2_1 80.56(16) . 2_665 ?
O1_2 Gd1 O2_1 130.64(18) . 2_665 ?
O7_1 Gd1 O2_1 66.08(15) 4_466 2_665 ?
O1_3 Gd1 O2_1 141.1(5) . 2_665 ?
O5_1 Gd1 O2_1 114.93(17) 1_455 2_665 ?
O4_1 Gd1 O2_1 78.75(17) 1_455 2_665 ?
O3_1 Gd1 O2_1 57.99(14) 2_665 2_665 ?
O1_1 Gd1 C13_1 176.7(2) . 1_455 ?
O1_2 Gd1 C13_1 85.7(2) . 1_455 ?
O7_1 Gd1 C13_1 96.1(2) 4_466 1_455 ?
O1_3 Gd1 C13_1 101.1(7) . 1_455 ?
O5_1 Gd1 C13_1 26.58(18) 1_455 1_455 ?
O4_1 Gd1 C13_1 26.92(17) 1_455 1_455 ?
O3_1 Gd1 C13_1 100.88(19) 2_665 1_455 ?
O2_1 Gd1 C13_1 98.90(18) 2_665 1_455 ?
O1_1 Gd1 P1_1 77.14(12) . 2_665 ?
O1_2 Gd1 P1_1 101.73(16) . 2_665 ?
O7_1 Gd1 P1_1 94.43(11) 4_466 2_665 ?
O1_3 Gd1 P1_1 154.6(7) . 2_665 ?
O5_1 Gd1 P1_1 128.48(13) 1_455 2_665 ?
O4_1 Gd1 P1_1 77.68(13) 1_455 2_665 ?
O3_1 Gd1 P1_1 28.92(11) 2_665 2_665 ?
O2_1 Gd1 P1_1 29.29(10) 2_665 2_665 ?
C13_1 Gd1 P1_1 103.99(14) 1_455 2_665 ?
O1_1 Gd1 Gd2 69.01(12) . 7_676 ?
O1_2 Gd1 Gd2 157.56(15) . 7_676 ?
O7_1 Gd1 Gd2 36.09(11) 4_466 7_676 ?
O1_3 Gd1 Gd2 108.8(5) . 7_676 ?
O5_1 Gd1 Gd2 110.26(13) 1_455 7_676 ?
O4_1 Gd1 Gd2 99.71(15) 1_455 7_676 ?
O3_1 Gd1 Gd2 87.35(10) 2_665 7_676 ?
O2_1 Gd1 Gd2 32.53(10) 2_665 7_676 ?
C13_1 Gd1 Gd2 108.83(15) 1_455 7_676 ?
P1_1 Gd1 Gd2 58.86(3) 2_665 7_676 ?
O3_2 Gd2 O3_2 87.5(4) 2_575 . ?
O3_2 Gd2 O2_1 160.3(2) 2_575 8_665 ?
O3_2 Gd2 O2_1 99.3(2) . 8_665 ?
O3_2 Gd2 O2_1 99.3(2) 2_575 7_575 ?
O3_2 Gd2 O2_1 160.3(2) . 7_575 ?
O2_1 Gd2 O2_1 80.4(2) 8_665 7_575 ?
O3_2 Gd2 O6_1 81.5(2) 2_575 5_676 ?
O3_2 Gd2 O6_1 82.4(2) . 5_676 ?
O2_1 Gd2 O6_1 81.08(17) 8_665 5_676 ?
O2_1 Gd2 O6_1 116.77(17) 7_575 5_676 ?
O3_2 Gd2 O6_1 82.4(2) 2_575 6_456 ?
O3_2 Gd2 O6_1 81.5(2) . 6_456 ?
O2_1 Gd2 O6_1 116.77(17) 8_665 6_456 ?
O2_1 Gd2 O6_1 81.08(17) 7_575 6_456 ?
O6_1 Gd2 O6_1 157.7(3) 5_676 6_456 ?
O3_2 Gd2 O7_1 132.7(2) 2_575 6_456 ?
O3_2 Gd2 O7_1 74.3(2) . 6_456 ?
O2_1 Gd2 O7_1 67.05(15) 8_665 6_456 ?
O2_1 Gd2 O7_1 87.71(16) 7_575 6_456 ?
O6_1 Gd2 O7_1 136.10(17) 5_676 6_456 ?
O6_1 Gd2 O7_1 52.28(16) 6_456 6_456 ?
O3_2 Gd2 O7_1 74.3(2) 2_575 5_676 ?
O3_2 Gd2 O7_1 132.7(2) . 5_676 ?
O2_1 Gd2 O7_1 87.71(16) 8_665 5_676 ?
O2_1 Gd2 O7_1 67.05(15) 7_575 5_676 ?
O6_1 Gd2 O7_1 52.28(16) 5_676 5_676 ?
O6_1 Gd2 O7_1 136.10(17) 6_456 5_676 ?
O7_1 Gd2 O7_1 147.3(2) 6_456 5_676 ?
O3_2 Gd2 C14_1 106.4(2) 2_575 6_456 ?
O3_2 Gd2 C14_1 73.5(2) . 6_456 ?
O2_1 Gd2 C14_1 93.28(18) 8_665 6_456 ?
O2_1 Gd2 C14_1 86.80(17) 7_575 6_456 ?
O6_1 Gd2 C14_1 154.07(19) 5_676 6_456 ?
O6_1 Gd2 C14_1 25.88(19) 6_456 6_456 ?
O7_1 Gd2 C14_1 26.75(18) 6_456 6_456 ?
O7_1 Gd2 C14_1 153.32(17) 5_676 6_456 ?
O3_2 Gd2 C14_1 73.5(2) 2_575 5_676 ?
O3_2 Gd2 C14_1 106.4(2) . 5_676 ?
O2_1 Gd2 C14_1 86.80(17) 8_665 5_676 ?
O2_1 Gd2 C14_1 93.28(18) 7_575 5_676 ?
O6_1 Gd2 C14_1 25.88(19) 5_676 5_676 ?
O6_1 Gd2 C14_1 154.07(19) 6_456 5_676 ?
O7_1 Gd2 C14_1 153.32(17) 6_456 5_676 ?
O7_1 Gd2 C14_1 26.75(18) 5_676 5_676 ?
C14_1 Gd2 C14_1 179.9(3) 6_456 5_676 ?
O3_2 Gd2 Gd1 162.61(16) 2_575 7_575 ?
O3_2 Gd2 Gd1 95.06(19) . 7_575 ?
O2_1 Gd2 Gd1 35.83(11) 8_665 7_575 ?
O2_1 Gd2 Gd1 73.05(11) 7_575 7_575 ?
O6_1 Gd2 Gd1 115.88(13) 5_676 7_575 ?
O6_1 Gd2 Gd1 80.94(13) 6_456 7_575 ?
O7_1 Gd2 Gd1 33.83(10) 6_456 7_575 ?
O7_1 Gd2 Gd1 115.12(11) 5_676 7_575 ?
C14_1 Gd2 Gd1 58.31(14) 6_456 7_575 ?
C14_1 Gd2 Gd1 121.78(13) 5_676 7_575 ?
O3_2 Gd2 Gd1 95.06(19) 2_575 8_665 ?
O3_2 Gd2 Gd1 162.61(16) . 8_665 ?
O2_1 Gd2 Gd1 73.05(11) 8_665 8_665 ?
O2_1 Gd2 Gd1 35.83(11) 7_575 8_665 ?
O6_1 Gd2 Gd1 80.94(13) 5_676 8_665 ?
O6_1 Gd2 Gd1 115.88(13) 6_456 8_665 ?
O7_1 Gd2 Gd1 115.12(11) 6_456 8_665 ?
O7_1 Gd2 Gd1 33.83(10) 5_676 8_665 ?
C14_1 Gd2 Gd1 121.78(13) 6_456 8_665 ?
C14_1 Gd2 Gd1 58.31(14) 5_676 8_665 ?
Gd1 Gd2 Gd1 87.615(14) 7_575 8_665 ?
O3_1 Gd3 O2W 94.17(13) . . ?
O3_1 Gd3 O3W 87.02(13) . . ?
O2W Gd3 O3W 160.4 . . ?
O3_1 Gd3 O1W 79.86(12) . . ?
O2W Gd3 O1W 118.1 . . ?
O3W Gd3 O1W 81.4 . . ?
O3_1 Gd4 O6W 83.44(11) . . ?
O3_1 Gd4 O5W 72.15(12) . . ?
O6W Gd4 O5W 96.476(2) . . ?
O3_1 Gd4 O4W 77.5(6) . . ?
O6W Gd4 O4W 86.2(6) . . ?
O5W Gd4 O4W 149.0(5) . . ?
O1_1 P1_1 O3_1 113.0(3) . . ?
O1_1 P1_1 O2_1 113.4(3) . . ?
O3_1 P1_1 O2_1 103.8(3) . . ?
O1_1 P1_1 C1_1 107.7(3) . . ?
O3_1 P1_1 C1_1 110.4(3) . . ?
O2_1 P1_1 C1_1 108.5(3) . . ?
O1_1 P1_1 Gd1 123.5(2) . 2_665 ?
O3_1 P1_1 Gd1 50.50(17) . 2_665 ?
O2_1 P1_1 Gd1 53.83(17) . 2_665 ?
C1_1 P1_1 Gd1 128.79(19) . 2_665 ?
P1_1 O1_1 Gd1 146.0(3) . . ?
P1_1 O2_1 Gd2 136.1(3) . 7_676 ?
P1_1 O2_1 Gd1 96.9(2) . 2_665 ?
Gd2 O2_1 Gd1 111.64(17) 7_676 2_665 ?
P1_1 O3_1 Gd3 143.6(3) . . ?
P1_1 O3_1 Gd4 147.9(3) . . ?
P1_1 O3_1 Gd1 100.6(2) . 2_665 ?
Gd3 O3_1 Gd1 109.66(18) . 2_665 ?
C13_1 O4_1 Gd1 92.4(4) . 1_655 ?
C13_1 O5_1 Gd1 92.8(4) . 1_655 ?
C14_1 O6_1 Gd2 95.2(4) . 5_676 ?
C14_1 O7_1 Gd1 143.5(5) . 4_566 ?
C14_1 O7_1 Gd2 91.3(4) . 5_676 ?
Gd1 O7_1 Gd2 110.08(17) 4_566 5_676 ?
C2A_1 C1_1 C6A_1 119.2(10) . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C2A_1 C1_1 P1_1 121.9(8) . . ?
C6A_1 C1_1 P1_1 118.9(8) . . ?
C2_1 C1_1 P1_1 120.7(3) . . ?
C6_1 C1_1 P1_1 119.3(3) . . ?
C1_1 C2_1 C3_1 120.0 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C2_1 C3_1 C4_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C5A_1 C4_1 C3A_1 118.8(10) . . ?
C5A_1 C4_1 C7_1 121.0(8) . . ?
C5_1 C4_1 C7_1 119.3(5) . . ?
C3_1 C4_1 C7_1 120.7(5) . . ?
C3A_1 C4_1 C7_1 120.2(8) . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C1_1 C6_1 H6_1 120.0 . . ?
C1_1 C2A_1 C3A_1 122.3(14) . . ?
C1_1 C2A_1 H2A_1 118.9 . . ?
C3A_1 C2A_1 H2A_1 118.9 . . ?
C2A_1 C3A_1 C4_1 118.2(14) . . ?
C2A_1 C3A_1 H3A_1 120.9 . . ?
C4_1 C3A_1 H3A_1 120.9 . . ?
C4_1 C5A_1 C6A_1 121.9(14) . . ?
C4_1 C5A_1 H5A_1 119.1 . . ?
C6A_1 C5A_1 H5A_1 119.1 . . ?
C1_1 C6A_1 C5A_1 119.7(14) . . ?
C1_1 C6A_1 H6A_1 120.2 . . ?
C5A_1 C6A_1 H6A_1 120.2 . . ?
C8_1 C7_1 C12_1 117.3(7) . . ?
C8_1 C7_1 C4_1 121.3(6) . . ?
C12_1 C7_1 C4_1 121.4(6) . . ?
C7_1 C8_1 C9_1 121.1(6) . . ?
C7_1 C8_1 H8_1 119.5 . . ?
C9_1 C8_1 H8_1 119.5 . . ?
C10_1 C9_1 C8_1 120.1(6) . . ?
C10_1 C9_1 C13_1 119.8(6) . . ?
C8_1 C9_1 C13_1 120.1(6) . . ?
C9_1 C10_1 C11_1 119.1(7) . . ?
C9_1 C10_1 H10_1 120.5 . . ?
C11_1 C10_1 H10_1 120.5 . . ?
C12_1 C11_1 C10_1 121.4(6) . . ?
C12_1 C11_1 C14_1 119.4(7) . . ?
C10_1 C11_1 C14_1 119.3(6) . . ?
C11_1 C12_1 C7_1 120.9(7) . . ?
C11_1 C12_1 H12_1 119.5 . . ?
C7_1 C12_1 H12_1 119.5 . . ?
O5_1 C13_1 O4_1 120.7(7) . . ?
O5_1 C13_1 C9_1 119.9(6) . . ?
O4_1 C13_1 C9_1 119.4(6) . . ?
O5_1 C13_1 Gd1 60.6(4) . 1_655 ?
O4_1 C13_1 Gd1 60.6(4) . 1_655 ?
C9_1 C13_1 Gd1 170.7(5) . 1_655 ?
O6_1 C14_1 O7_1 119.6(6) . . ?
O6_1 C14_1 C11_1 120.3(6) . . ?
O7_1 C14_1 C11_1 120.0(6) . . ?
O6_1 C14_1 Gd2 58.9(4) . 5_676 ?
O7_1 C14_1 Gd2 62.0(3) . 5_676 ?
C11_1 C14_1 Gd2 165.5(5) . 5_676 ?
O2_2 P1_2 O1_2 112.4(3) . . ?
O2_2 P1_2 O1_2 112.4(3) . 6_556 ?
O1_2 P1_2 O1_2 107.7(5) . 6_556 ?
O2_2 P1_2 C1_2 108.4(6) . . ?
O1_2 P1_2 C1_2 107.9(3) . . ?
O1_2 P1_2 C1_2 107.9(3) 6_556 . ?
P1_2 O1_2 Gd1 155.0(4) . . ?
C11_2 O3_2 Gd2 154.6(8) . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 P1_2 123.2(4) . . ?
C6_2 C1_2 P1_2 116.8(4) . . ?
C1_2 C2_2 C3_2 120.1 . . ?
C1_2 C2_2 H2_2 119.9 . . ?
C3_2 C2_2 H2_2 119.9 . . ?
C2_2 C3_2 C4_2 121.2 . . ?
C2_2 C3_2 H3_2 119.4 . . ?
C4_2 C3_2 H3_2 119.4 . . ?
C4_2 C4_2 C5_2 140.0(2) 6_556 . ?
C4_2 C4_2 C3_2 40.95(6) 6_556 . ?
C5_2 C4_2 C3_2 120.0 . . ?
C4_2 C4_2 C7_2 89.1(9) 6_556 . ?
C5_2 C4_2 C7_2 121.8(8) . . ?
C3_2 C4_2 C7_2 118.2(8) . . ?
C4_2 C5_2 C6_2 118.7 . . ?
C4_2 C5_2 H5_2 120.6 . . ?
C6_2 C5_2 H5_2 120.6 . . ?
C5_2 C6_2 C1_2 119.9 . . ?
C5_2 C6_2 H6_2 120.1 . . ?
C1_2 C6_2 H6_2 120.1 . . ?
C8_2 C7_2 C8_2 117.8(12) 6_556 . ?
C8_2 C7_2 C4_2 122.1(8) 6_556 . ?
C8_2 C7_2 C4_2 120.1(8) . . ?
C8_2 C7_2 C4_2 120.1(8) 6_556 6_556 ?
C8_2 C7_2 C4_2 122.1(8) . 6_556 ?
C4_2 C7_2 C4_2 1.9(11) . 6_556 ?
C9_2 C8_2 C7_2 121.1(9) . . ?
C9_2 C8_2 H8_2 119.4 . . ?
C7_2 C8_2 H8_2 119.4 . . ?
C9_2 C10_2 C9_2 121.3(13) 6_556 . ?
C9_2 C10_2 H10_2 119.4 6_556 . ?
C9_2 C10_2 H10_2 119.4 . . ?
O3_2 C11_2 O4A_2 116.7(11) . . ?
O3_2 C11_2 O4_2 118.8(10) . . ?
O3_2 C11_2 C9_2 120.4(9) . . ?
O4A_2 C11_2 C9_2 112.5(12) . . ?
O4_2 C11_2 C9_2 117.3(9) . . ?
C10_2 C9_2 C8_2 119.2(9) . . ?
C10_2 C9_2 C11_2 119.1(9) . . ?
C8_2 C9_2 C11_2 121.6(8) . . ?
O1_3 C1_3 N1_3 131.2(12) . . ?
O1_3 C1_3 H1_3 114.4 . . ?
N1_3 C1_3 H1_3 114.4 . . ?
C1_3 O1_3 Gd1 135.3(16) . . ?
C1_3 N1_3 C3_3 130.4(18) . . ?
C1_3 N1_3 C2_3 115.6(14) . . ?
C3_3 N1_3 C2_3 113.4(18) . . ?
N1_3 C2_3 H2A_3 109.5 . . ?
N1_3 C2_3 H2AB_3 109.5 . . ?
H2A_3 C2_3 H2AB_3 109.5 . . ?
N1_3 C2_3 H2AC_3 109.5 . . ?
H2A_3 C2_3 H2AC_3 109.5 . . ?
H2AB_3 C2_3 H2AC_3 109.5 . . ?
N1_3 C3_3 H3A_3 109.5 . . ?
N1_3 C3_3 H3AB_3 109.5 . . ?
H3A_3 C3_3 H3AB_3 109.5 . . ?
N1_3 C3_3 H3AC_3 109.5 . . ?
H3A_3 C3_3 H3AC_3 109.5 . . ?
H3AB_3 C3_3 H3AC_3 109.5 . . ?
O1_4 C1_4 N1_4 129(3) . . ?
O1_4 C1_4 H1_4 115.3 . . ?
N1_4 C1_4 H1_4 115.3 . . ?
C1_4 O1_4 Gd1 134(3) . . ?
C1_4 N1_4 C2_4 121(2) . . ?
C1_4 N1_4 C3_4 123(2) . . ?
C2_4 N1_4 C3_4 116(2) . . ?
N1_4 C2_4 H2A_4 109.5 . . ?
N1_4 C2_4 H2AB_4 109.5 . . ?
H2A_4 C2_4 H2AB_4 109.5 . . ?
N1_4 C2_4 H2AC_4 109.5 . . ?
H2A_4 C2_4 H2AC_4 109.5 . . ?
H2AB_4 C2_4 H2AC_4 109.5 . . ?
N1_4 C3_4 H3A_4 109.5 . . ?
N1_4 C3_4 H3AB_4 109.5 . . ?
H3A_4 C3_4 H3AB_4 109.5 . . ?
N1_4 C3_4 H3AC_4 109.5 . . ?
H3A_4 C3_4 H3AC_4 109.5 . . ?
H3AB_4 C3_4 H3AC_4 109.5 . . ?

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
O3_1 P1_1 O1_1 Gd1 113.7(5) . . . . ?
O2_1 P1_1 O1_1 Gd1 -4.1(6) . . . . ?
C1_1 P1_1 O1_1 Gd1 -124.1(5) . . . . ?
Gd1 P1_1 O1_1 Gd1 56.9(6) 2_665 . . . ?
O1_1 P1_1 O2_1 Gd2 -16.0(5) . . . 7_676 ?
O3_1 P1_1 O2_1 Gd2 -139.0(4) . . . 7_676 ?
C1_1 P1_1 O2_1 Gd2 103.5(4) . . . 7_676 ?
Gd1 P1_1 O2_1 Gd2 -131.4(4) 2_665 . . 7_676 ?
O1_1 P1_1 O2_1 Gd1 115.4(2) . . . 2_665 ?
O3_1 P1_1 O2_1 Gd1 -7.6(3) . . . 2_665 ?
C1_1 P1_1 O2_1 Gd1 -125.0(2) . . . 2_665 ?
O1_1 P1_1 O3_1 Gd3 30.8(6) . . . . ?
O2_1 P1_1 O3_1 Gd3 154.0(5) . . . . ?
C1_1 P1_1 O3_1 Gd3 -89.9(5) . . . . ?
Gd1 P1_1 O3_1 Gd3 146.1(6) 2_665 . . . ?
O1_1 P1_1 O3_1 Gd4 62.5(6) . . . . ?
O2_1 P1_1 O3_1 Gd4 -174.2(5) . . . . ?
C1_1 P1_1 O3_1 Gd4 -58.1(6) . . . . ?
Gd1 P1_1 O3_1 Gd4 177.8(7) 2_665 . . . ?
O1_1 P1_1 O3_1 Gd1 -115.3(2) . . . 2_665 ?
O2_1 P1_1 O3_1 Gd1 7.9(3) . . . 2_665 ?
C1_1 P1_1 O3_1 Gd1 124.0(2) . . . 2_665 ?
O1_1 P1_1 C1_1 C2A_1 -148.6(16) . . . . ?
O3_1 P1_1 C1_1 C2A_1 -24.9(16) . . . . ?
O2_1 P1_1 C1_1 C2A_1 88.3(16) . . . . ?
Gd1 P1_1 C1_1 C2A_1 30.3(16) 2_665 . . . ?
O1_1 P1_1 C1_1 C6A_1 31.6(15) . . . . ?
O3_1 P1_1 C1_1 C6A_1 155.4(15) . . . . ?
O2_1 P1_1 C1_1 C6A_1 -91.5(15) . . . . ?
Gd1 P1_1 C1_1 C6A_1 -149.5(15) 2_665 . . . ?
O1_1 P1_1 C1_1 C2_1 -176.3(8) . . . . ?
O3_1 P1_1 C1_1 C2_1 -52.5(8) . . . . ?
O2_1 P1_1 C1_1 C2_1 60.6(8) . . . . ?
Gd1 P1_1 C1_1 C2_1 2.6(9) 2_665 . . . ?
O1_1 P1_1 C1_1 C6_1 6.1(8) . . . . ?
O3_1 P1_1 C1_1 C6_1 129.8(8) . . . . ?
O2_1 P1_1 C1_1 C6_1 -117.0(8) . . . . ?
Gd1 P1_1 C1_1 C6_1 -175.0(8) 2_665 . . . ?
C6_1 C1_1 C2_1 C3_1 0.0 . . . . ?
P1_1 C1_1 C2_1 C3_1 -177.6(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C7_1 -178.9(6) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0 . . . . ?
C7_1 C4_1 C5_1 C6_1 178.9(6) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.0 . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0 . . . . ?
P1_1 C1_1 C6_1 C5_1 177.7(4) . . . . ?
C6A_1 C1_1 C2A_1 C3A_1 1(3) . . . . ?
P1_1 C1_1 C2A_1 C3A_1 -178.6(16) . . . . ?
C1_1 C2A_1 C3A_1 C4_1 1(3) . . . . ?
C5A_1 C4_1 C3A_1 C2A_1 -3(3) . . . . ?
C7_1 C4_1 C3A_1 C2A_1 -179.0(16) . . . . ?
C3A_1 C4_1 C5A_1 C6A_1 3(3) . . . . ?
C7_1 C4_1 C5A_1 C6A_1 179.3(17) . . . . ?
C2A_1 C1_1 C6A_1 C5A_1 -1(3) . . . . ?
P1_1 C1_1 C6A_1 C5A_1 178.9(16) . . . . ?
C4_1 C5A_1 C6A_1 C1_1 -1(3) . . . . ?
C5A_1 C4_1 C7_1 C8_1 178.6(16) . . . . ?
C5_1 C4_1 C7_1 C8_1 -156.3(10) . . . . ?
C3_1 C4_1 C7_1 C8_1 22.6(12) . . . . ?
C3A_1 C4_1 C7_1 C8_1 -5.2(18) . . . . ?
C5A_1 C4_1 C7_1 C12_1 -2.8(18) . . . . ?
C5_1 C4_1 C7_1 C12_1 22.3(12) . . . . ?
C3_1 C4_1 C7_1 C12_1 -158.8(10) . . . . ?
C3A_1 C4_1 C7_1 C12_1 173.3(16) . . . . ?
C12_1 C7_1 C8_1 C9_1 -0.9(11) . . . . ?
C4_1 C7_1 C8_1 C9_1 177.8(7) . . . . ?
C7_1 C8_1 C9_1 C10_1 -2.3(11) . . . . ?
C7_1 C8_1 C9_1 C13_1 178.0(7) . . . . ?
C8_1 C9_1 C10_1 C11_1 2.2(11) . . . . ?
C13_1 C9_1 C10_1 C11_1 -178.1(6) . . . . ?
C9_1 C10_1 C11_1 C12_1 1.2(10) . . . . ?
C9_1 C10_1 C11_1 C14_1 -177.9(6) . . . . ?
C10_1 C11_1 C12_1 C7_1 -4.5(11) . . . . ?
C14_1 C11_1 C12_1 C7_1 174.5(7) . . . . ?
C8_1 C7_1 C12_1 C11_1 4.3(11) . . . . ?
C4_1 C7_1 C12_1 C11_1 -174.4(7) . . . . ?
Gd1 O5_1 C13_1 O4_1 8.4(8) 1_655 . . . ?
Gd1 O5_1 C13_1 C9_1 -169.3(6) 1_655 . . . ?
Gd1 O4_1 C13_1 O5_1 -8.4(8) 1_655 . . . ?
Gd1 O4_1 C13_1 C9_1 169.3(6) 1_655 . . . ?
C10_1 C9_1 C13_1 O5_1 0.4(11) . . . . ?
C8_1 C9_1 C13_1 O5_1 -179.9(7) . . . . ?
C10_1 C9_1 C13_1 O4_1 -177.3(7) . . . . ?
C8_1 C9_1 C13_1 O4_1 2.4(11) . . . . ?
Gd2 O6_1 C14_1 O7_1 -12.9(7) 5_676 . . . ?
Gd2 O6_1 C14_1 C11_1 163.1(6) 5_676 . . . ?
Gd1 O7_1 C14_1 O6_1 -114.9(7) 4_566 . . . ?
Gd2 O7_1 C14_1 O6_1 12.5(7) 5_676 . . . ?
Gd1 O7_1 C14_1 C11_1 69.1(10) 4_566 . . . ?
Gd2 O7_1 C14_1 C11_1 -163.6(6) 5_676 . . . ?
Gd1 O7_1 C14_1 Gd2 -127.4(7) 4_566 . . 5_676 ?
C12_1 C11_1 C14_1 O6_1 -145.7(7) . . . . ?
C10_1 C11_1 C14_1 O6_1 33.3(10) . . . . ?
C12_1 C11_1 C14_1 O7_1 30.3(10) . . . . ?
C10_1 C11_1 C14_1 O7_1 -150.7(7) . . . . ?
C12_1 C11_1 C14_1 Gd2 -63(2) . . . 5_676 ?
C10_1 C11_1 C14_1 Gd2 115.6(19) . . . 5_676 ?
O2_2 P1_2 O1_2 Gd1 16.5(10) . . . . ?
O1_2 P1_2 O1_2 Gd1 140.8(6) 6_556 . . . ?
C1_2 P1_2 O1_2 Gd1 -102.9(9) . . . . ?
O2_2 P1_2 C1_2 C2_2 -117.4(7) . . . . ?
O1_2 P1_2 C1_2 C2_2 4.5(8) . . . . ?
O1_2 P1_2 C1_2 C2_2 120.6(7) 6_556 . . . ?
O2_2 P1_2 C1_2 C6_2 60.6(6) . . . . ?
O1_2 P1_2 C1_2 C6_2 -177.4(6) . . . . ?
O1_2 P1_2 C1_2 C6_2 -61.3(7) 6_556 . . . ?
C6_2 C1_2 C2_2 C3_2 -0.3 . . . . ?
P1_2 C1_2 C2_2 C3_2 177.7(8) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.5 . . . . ?
C2_2 C3_2 C4_2 C4_2 -129.98(18) . . . 6_556 ?
C2_2 C3_2 C4_2 C5_2 3.2 . . . . ?
C2_2 C3_2 C4_2 C7_2 -179.7(13) . . . . ?
C4_2 C4_2 C5_2 C6_2 44.91(8) 6_556 . . . ?
C3_2 C4_2 C5_2 C6_2 -3.1 . . . . ?
C7_2 C4_2 C5_2 C6_2 179.8(13) . . . . ?
C4_2 C5_2 C6_2 C1_2 1.3 . . . . ?
C2_2 C1_2 C6_2 C5_2 0.3 . . . . ?
P1_2 C1_2 C6_2 C5_2 -177.8(8) . . . . ?
C4_2 C4_2 C7_2 C8_2 1.0(14) 6_556 . . 6_556 ?
C5_2 C4_2 C7_2 C8_2 -151.9(12) . . . 6_556 ?
C3_2 C4_2 C7_2 C8_2 31.0(18) . . . 6_556 ?
C4_2 C4_2 C7_2 C8_2 179(51) 6_556 . . . ?
C5_2 C4_2 C7_2 C8_2 26.1(19) . . . . ?
C3_2 C4_2 C7_2 C8_2 -151.0(11) . . . . ?
C5_2 C4_2 C7_2 C4_2 -152.9(6) . . . 6_556 ?
C3_2 C4_2 C7_2 C4_2 30.0(8) . . . 6_556 ?
C8_2 C7_2 C8_2 C9_2 -4(2) 6_556 . . . ?
C4_2 C7_2 C8_2 C9_2 177.6(12) . . . . ?
C4_2 C7_2 C8_2 C9_2 177.6(12) 6_556 . . . ?
Gd2 O3_2 C11_2 O4A_2 48(3) . . . . ?
Gd2 O3_2 C11_2 O4_2 107(2) . . . . ?
Gd2 O3_2 C11_2 C9_2 -94.4(17) . . . . ?
C9_2 C10_2 C9_2 C8_2 4(2) 6_556 . . . ?
C9_2 C10_2 C9_2 C11_2 -178.7(10) 6_556 . . . ?
C7_2 C8_2 C9_2 C10_2 0.4(19) . . . . ?
C7_2 C8_2 C9_2 C11_2 -176.9(12) . . . . ?
O3_2 C11_2 C9_2 C10_2 162.9(12) . . . . ?
O4A_2 C11_2 C9_2 C10_2 19(2) . . . . ?
O4_2 C11_2 C9_2 C10_2 -38(2) . . . . ?
O3_2 C11_2 C9_2 C8_2 -19.8(19) . . . . ?
O4A_2 C11_2 C9_2 C8_2 -163.7(18) . . . . ?
O4_2 C11_2 C9_2 C8_2 138.9(15) . . . . ?
N1_3 C1_3 O1_3 Gd1 -179.9(14) . . . . ?
O1_3 C1_3 N1_3 C3_3 168(2) . . . . ?
O1_3 C1_3 N1_3 C2_3 -2(2) . . . . ?
N1_4 C1_4 O1_4 Gd1 -171(3) . . . . ?
O1_4 C1_4 N1_4 C2_4 -175(3) . . . . ?
O1_4 C1_4 N1_4 C3_4 1(3) . . . . ?

_refine_diff_density_max         2.689
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.219

# start Validation Reply Form
_vrf_PLAT973_GdPCF               
;
PROBLEM: Check Calcd Positive Resid. Density on Gd1 2.10 eA-3
RESPONSE: The disorder of Gd makes relative high Calcd Positive 
Resid. Density on Gd1.
;
# end Validation Reply Form




####################################################################### 
# 
# 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_EuPCF
_database_code_depnum_ccdc_archive 'CCDC 2063218'
loop_
_audit_author_name
_audit_author_address
'Huiru Jing'
;Fudan university
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        EuPCF
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Eu7 (C14 O7 P H7)6 (C3 N H7 O)4 (H2 O)3'
_chemical_formula_sum            'C96 H70 Eu7 N4 O49 P6'
_chemical_formula_weight         3313.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -2.6997 10.5010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'

_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'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.5138(5)
_cell_length_b                   20.4301(8)
_cell_length_c                   22.9139(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6794.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    172(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      3.66
_cell_measurement_theta_max      64.16

_exptl_crystal_description       needle-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             3194
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    17.469
_shelx_estimated_absorpt_T_min   0.228
_shelx_estimated_absorpt_T_max   0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.154
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      172(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43814
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.136
_diffrn_reflns_theta_max         64.363
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8611
_reflns_number_gt                7710
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0793P)²+51.3069P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00069(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8611
_refine_ls_number_parameters     497
_refine_ls_number_restraints     601
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1585
_refine_ls_wR_factor_gt          0.1519
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.40722(2) 0.61997(2) 0.64714(2) 0.02262(11) Uani 1 1 d D . . . .
Eu2 Eu 0.000000 1.000000 0.27492(2) 0.02305(12) Uani 1 2 d S T P . .
Eu3 Eu 0.682992 0.454787 0.500000 0.020 Uani 0.159 1 d D U P A -1
O1W O 0.704226 0.571747 0.500000 0.056(6) Uani 0.1590(7) 1 d S U P A -1
O2WS O 0.824800 0.429399 0.558208 0.019(5) Uani 0.1590(7) 1 d . U P A -1
O3WS O 0.517200 0.481500 0.500000 0.034(4) Uani 0.1590(7) 1 d DS U P A -1
Eu3A Eu 0.632242 0.461739 0.500000 0.020 Uani 0.0910(7) 1 d DS U P A -2
O1WA O 0.666574 0.595487 0.500000 0.056(6) Uani 0.0910(7) 1 d S U P A -2
O2WA O 0.469398 0.434913 0.500000 0.023(6) Uani 0.0910(7) 1 d S U P A -2
O3WA O 0.795609 0.450395 0.500000 0.026(5) Uani 0.0910(7) 1 d DS U P A -2
P1_1 P 0.62486(10) 0.53167(7) 0.64084(7) 0.0210(3) Uani 1 1 d . U . . .
C1_1 C 0.7303(3) 0.5773(2) 0.6536(3) 0.0268(12) Uani 1 1 d DG U . . .
C2_1 C 0.8122(4) 0.54515(18) 0.6666(6) 0.036(2) Uani 0.587(17) 1 d DG U P B 1
H2_1 H 0.813965 0.498686 0.667657 0.043 Uiso 0.587(17) 1 calc R U P B 1
C3_1 C 0.8916(3) 0.5810(2) 0.6780(6) 0.036(2) Uani 0.587(17) 1 d DG U P B 1
H3_1 H 0.947550 0.559073 0.686903 0.043 Uiso 0.587(17) 1 calc R U P B 1
C4_1 C 0.8890(3) 0.6490(2) 0.6765(3) 0.0331(13) Uani 1 1 d DG U . B .
C5_1 C 0.8071(4) 0.68114(18) 0.6635(6) 0.032(2) Uani 0.587(17) 1 d DG U P B 1
H5_1 H 0.805376 0.727604 0.662458 0.038 Uiso 0.587(17) 1 calc R U P B 1
C6_1 C 0.7278(3) 0.6453(2) 0.6521(5) 0.032(2) Uani 0.587(17) 1 d DG U P B 1
H6_1 H 0.671790 0.667218 0.643212 0.038 Uiso 0.587(17) 1 calc R U P B 1
C2A_1 C 0.8151(9) 0.5524(8) 0.6389(11) 0.037(3) Uani 0.413(17) 1 d D U P B 2
H2A_1 H 0.818993 0.510287 0.621426 0.044 Uiso 0.413(17) 1 calc R U P B 2
C3A_1 C 0.8956(10) 0.5879(8) 0.6490(11) 0.040(3) Uani 0.413(17) 1 d D U P B 2
H3A_1 H 0.953848 0.570912 0.637565 0.048 Uiso 0.413(17) 1 calc R U P B 2
C5A_1 C 0.8041(9) 0.6744(8) 0.6895(11) 0.034(3) Uani 0.413(17) 1 d D U P B 2
H5A_1 H 0.799254 0.715771 0.708231 0.041 Uiso 0.413(17) 1 calc R U P B 2
C6A_1 C 0.7254(10) 0.6398(7) 0.6754(10) 0.033(3) Uani 0.413(17) 1 d D U P B 2
H6A_1 H 0.666807 0.659542 0.680900 0.039 Uiso 0.413(17) 1 calc R U P B 2
O1_1 O 0.6407(3) 0.4796(2) 0.5941(2) 0.0254(9) Uani 1 1 d . U . . .
O2_1 O 0.6030(3) 0.4924(2) 0.6965(2) 0.0252(9) Uani 1 1 d . U . . .
O3_1 O 0.5510(3) 0.5808(2) 0.6246(2) 0.0287(9) Uani 1 1 d . U . . .
O4_1 O 1.2409(3) 0.6104(2) 0.6645(3) 0.0439(13) Uani 1 1 d . U . . .
O5_1 O 1.3057(3) 0.7033(2) 0.6886(3) 0.0365(11) Uani 1 1 d . U . . .
O6_1 O 1.0964(3) 0.9023(2) 0.7044(3) 0.0351(11) Uani 1 1 d . U . . .
O7_1 O 0.9725(3) 0.8827(2) 0.7562(2) 0.0293(10) Uani 1 1 d . U . . .
C8_1 C 1.0626(4) 0.6614(3) 0.6806(3) 0.0318(14) Uani 1 1 d . U . . .
H8_1 H 1.068752 0.616706 0.669825 0.038 Uiso 1 1 calc R U . . .
C9_1 C 1.1417(4) 0.6995(3) 0.6886(3) 0.0293(13) Uani 1 1 d . U . . .
C10_1 C 1.1350(4) 0.7643(3) 0.7029(3) 0.0273(12) Uani 1 1 d . U . . .
H10_1 H 1.188780 0.790424 0.706916 0.033 Uiso 1 1 calc R U . . .
C11_1 C 1.0483(4) 0.7915(3) 0.7116(3) 0.0258(12) Uani 1 1 d . U . . .
C12_1 C 0.9696(4) 0.7541(3) 0.7062(3) 0.0277(12) Uani 1 1 d . U . . .
H12_1 H 0.911258 0.772919 0.714682 0.033 Uiso 1 1 calc R U . . .
C13_1 C 1.2356(4) 0.6691(3) 0.6807(3) 0.0308(13) Uani 1 1 d . U . . .
C14_1 C 1.0404(4) 0.8626(3) 0.7252(3) 0.0242(11) Uani 1 1 d . U . . .
C7_1 C 0.9747(4) 0.6881(3) 0.6881(3) 0.0293(13) Uani 1 1 d . U . . .
P1_2 P 0.3689(2) 0.69626(13) 0.500000 0.0367(6) Uani 1 2 d S TU P C .
C1_2 C 0.2674(8) 0.7478(6) 0.500000 0.047(2) Uani 1 2 d DS TU P . .
C2_2 C 0.2004(12) 0.7428(10) 0.4560(8) 0.064(4) Uani 0.5 1 d D U P C -1
H2_2 H 0.207440 0.711055 0.426006 0.077 Uiso 0.5 1 calc R U P C -1
C3_2 C 0.1234(13) 0.7841(10) 0.4557(8) 0.065(4) Uani 0.5 1 d D U P C -1
H3_2 H 0.078978 0.780567 0.425390 0.078 Uiso 0.5 1 calc R U P C -1
C4_2 C 0.1119(9) 0.8307(7) 0.500000 0.059(3) Uani 1 2 d DS TU P . .
C5_2 C 0.1720(10) 0.8301(9) 0.5482(6) 0.050(3) Uani 0.5 1 d D U P C -1
H5_2 H 0.160321 0.857934 0.580534 0.059 Uiso 0.5 1 calc R U P C -1
C6_2 C 0.2493(11) 0.7885(8) 0.5489(6) 0.045(3) Uani 0.5 1 d D U P C -1
H6_2 H 0.289085 0.787633 0.581826 0.054 Uiso 0.5 1 calc R U P C -1
O2_2 O 0.4521(7) 0.7407(5) 0.500000 0.064(3) Uani 1 2 d S TU P . .
O3_2 O -0.0905(5) 0.9549(4) 0.3459(3) 0.0580(18) Uani 1 1 d . U . . .
O4_2 O -0.2267(8) 0.9553(10) 0.3912(6) 0.077(5) Uani 0.61(2) 1 d D U P D 1
O4A_2 O -0.1952(18) 1.0021(13) 0.4014(9) 0.077(6) Uani 0.39(2) 1 d D U P D 2
C7_2 C 0.0293(10) 0.8744(7) 0.500000 0.053(3) Uani 1 2 d S TU P C .
C8_2 C -0.0104(7) 0.8951(5) 0.4475(4) 0.057(2) Uani 1 1 d . U . . .
H8_2 H 0.017568 0.883574 0.411439 0.068 Uiso 1 1 calc R U . C .
C9_2 C -0.0919(7) 0.9329(6) 0.4479(4) 0.056(2) Uani 1 1 d . U . . .
C11_2 C -0.1324(9) 0.9506(7) 0.500000 0.051(3) Uani 1 2 d S TU P . .
H11_2 H -0.188235 0.974926 0.499999 0.061 Uiso 1 2 calc R U P . .
C10_2 C -0.1354(7) 0.9540(6) 0.3917(5) 0.068(2) Uani 1 1 d D U . . .
O1_2 O 0.3662(4) 0.6529(3) 0.5533(2) 0.0447(13) Uani 1 1 d . U . . .
C1_3 C 0.4844(13) 0.7744(7) 0.6486(7) 0.072(3) Uani 0.697(11) 1 d D U P E 1
H1_3 H 0.420601 0.784065 0.652162 0.087 Uiso 0.697(11) 1 calc R U P E 1
O1_3 O 0.4977(10) 0.7184(5) 0.6452(5) 0.044(2) Uani 0.697(11) 1 d D U P E 1
N1_3 N 0.5341(13) 0.8270(7) 0.6487(8) 0.100(4) Uani 0.697(11) 1 d D U P E 1
C2_3 C 0.6258(16) 0.8179(12) 0.6465(12) 0.118(5) Uani 0.697(11) 1 d D U P E 1
H2A_3 H 0.656995 0.860416 0.646764 0.177 Uiso 0.697(11) 1 calc R U P E 1
H2B_3 H 0.645560 0.792230 0.680369 0.177 Uiso 0.697(11) 1 calc R U P E 1
H2C_3 H 0.641680 0.794295 0.610596 0.177 Uiso 0.697(11) 1 calc R U P E 1
C3_3 C 0.514(2) 0.8904(10) 0.6623(14) 0.139(7) Uani 0.697(11) 1 d D U P E 1
H3A_3 H 0.569290 0.917450 0.657369 0.208 Uiso 0.697(11) 1 calc R U P E 1
H3B_3 H 0.465288 0.906454 0.636342 0.208 Uiso 0.697(11) 1 calc R U P E 1
H3C_3 H 0.493033 0.893006 0.702864 0.208 Uiso 0.697(11) 1 calc R U P E 1
C1_4 C 0.5496(19) 0.7415(15) 0.6052(14) 0.071(3) Uani 0.303(11) 1 d D U P E 2
H1_4 H 0.580545 0.707828 0.584354 0.086 Uiso 0.303(11) 1 calc R U P E 2
O1_4 O 0.491(3) 0.7198(13) 0.6326(16) 0.057(3) Uani 0.303(11) 1 d D U P E 2
N1_4 N 0.586(2) 0.7976(14) 0.5938(15) 0.099(4) Uani 0.303(11) 1 d D U P E 2
C2_4 C 0.653(3) 0.799(2) 0.552(2) 0.117(9) Uani 0.303(11) 1 d D U P E 2
H2A_4 H 0.675268 0.844145 0.547347 0.176 Uiso 0.303(11) 1 calc R U P E 2
H2B_4 H 0.704104 0.770755 0.563549 0.176 Uiso 0.303(11) 1 calc R U P E 2
H2C_4 H 0.627196 0.783789 0.514870 0.176 Uiso 0.303(11) 1 calc R U P E 2
C3_4 C 0.560(4) 0.8592(17) 0.609(3) 0.118(6) Uani 0.303(11) 1 d D U P E 2
H3A_4 H 0.604059 0.890996 0.593246 0.177 Uiso 0.303(11) 1 calc R U P E 2
H3B_4 H 0.498577 0.868198 0.594076 0.177 Uiso 0.303(11) 1 calc R U P E 2
H3C_4 H 0.559668 0.862773 0.652016 0.177 Uiso 0.303(11) 1 calc R U P E 2


_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
Eu1 O3_1 2.294(4) . ?
Eu1 O1_2 2.329(6) . ?
Eu1 O1_4 2.399(10) . ?
Eu1 O1_3 2.403(7) . ?
Eu1 O7_1 2.410(5) 4_466 ?
Eu1 O5_1 2.444(5) 1_455 ?
Eu1 O4_1 2.454(5) 1_455 ?
Eu1 O1_1 2.470(4) 2_665 ?
Eu1 O2_1 2.563(4) 2_665 ?
Eu1 C13_1 2.793(6) 1_455 ?
Eu1 P1_1 3.1362(14) 2_665 ?
Eu1 Eu2 4.0489(5) 7_676 ?
Eu2 O3_2 2.285(6) . ?
Eu2 O3_2 2.285(6) 2_575 ?
Eu2 O2_1 2.343(4) 8_665 ?
Eu2 O2_1 2.343(4) 7_575 ?
Eu2 O6_1 2.484(5) 5_676 ?
Eu2 O6_1 2.484(5) 6_456 ?
Eu2 O7_1 2.532(4) 6_456 ?
Eu2 O7_1 2.532(4) 5_676 ?
Eu2 C14_1 2.868(6) 6_456 ?
Eu2 C14_1 2.868(6) 5_676 ?
Eu3 O1_1 2.300(5) . ?
Eu3 O1W 2.4093 . ?
Eu3 O3WS 2.4674 . ?
Eu3 O2WS 2.5068 . ?
Eu3A O1_1 2.192(5) . ?
Eu3A O3WA 2.38237(9) . ?
Eu3A O2WA 2.42621(8) . ?
Eu3A O1WA 2.77755(11) . ?
Eu3A P1_1 3.5310(16) . ?
P1_1 O3_1 1.514(4) . ?
P1_1 O1_1 1.526(5) . ?
P1_1 O2_1 1.540(5) . ?
P1_1 C1_1 1.816(4) . ?
C1_1 C6A_1 1.372(14) . ?
C1_1 C2A_1 1.374(14) . ?
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C2_1 C3_1 1.3900 . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5A_1 1.371(13) . ?
C4_1 C5_1 1.3900 . ?
C4_1 C3A_1 1.402(14) . ?
C4_1 C7_1 1.502(7) . ?
C5_1 C6_1 1.3900 . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C2A_1 C3A_1 1.394(15) . ?
C2A_1 H2A_1 0.9500 . ?
C3A_1 H3A_1 0.9500 . ?
C5A_1 C6A_1 1.382(15) . ?
C5A_1 H5A_1 0.9500 . ?
C6A_1 H6A_1 0.9500 . ?
O4_1 C13_1 1.258(8) . ?
O5_1 C13_1 1.246(8) . ?
O6_1 C14_1 1.244(8) . ?
O7_1 C14_1 1.282(7) . ?
C8_1 C7_1 1.398(8) . ?
C8_1 C9_1 1.399(8) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.368(8) . ?
C9_1 C13_1 1.509(8) . ?
C10_1 C11_1 1.389(8) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.380(8) . ?
C11_1 C14_1 1.490(8) . ?
C12_1 C7_1 1.412(8) . ?
C12_1 H12_1 0.9500 . ?
P1_2 O1_2 1.510(6) 6_556 ?
P1_2 O2_2 1.510(10) . ?
P1_2 O1_2 1.510(6) . ?
P1_2 C1_2 1.811(11) . ?
C1_2 C2_2 1.405(13) . ?
C1_2 C6_2 1.419(11) . ?
C2_2 C3_2 1.400(14) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.402(13) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.408(12) . ?
C4_2 C7_2 1.495(17) . ?
C5_2 C6_2 1.408(13) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
O3_2 C10_2 1.235(11) . ?
O4_2 C10_2 1.326(14) . ?
O4A_2 C10_2 1.329(17) . ?
C7_2 C8_2 1.399(11) 6_556 ?
C7_2 C8_2 1.399(11) . ?
C8_2 C9_2 1.413(13) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C11_2 1.380(12) . ?
C9_2 C10_2 1.498(14) . ?
C11_2 H11_2 0.9500 . ?
C1_3 O1_3 1.16(2) . ?
C1_3 N1_3 1.29(2) . ?
C1_3 H1_3 0.9500 . ?
N1_3 C2_3 1.34(2) . ?
N1_3 C3_3 1.36(2) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C1_4 O1_4 1.15(3) . ?
C1_4 N1_4 1.29(2) . ?
C1_4 H1_4 0.9500 . ?
N1_4 C2_4 1.36(2) . ?
N1_4 C3_4 1.36(2) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3_1 Eu1 O1_2 97.22(19) . . ?
O3_1 Eu1 O1_4 78.7(11) . . ?
O1_2 Eu1 O1_4 75.9(9) . . ?
O3_1 Eu1 O1_3 77.9(4) . . ?
O1_2 Eu1 O1_3 83.2(3) . . ?
O3_1 Eu1 O7_1 80.87(18) . 4_466 ?
O1_2 Eu1 O7_1 162.78(19) . 4_466 ?
O1_3 Eu1 O7_1 79.7(3) . 4_466 ?
O3_1 Eu1 O5_1 151.53(16) . 1_455 ?
O1_2 Eu1 O5_1 90.2(2) . 1_455 ?
O1_3 Eu1 O5_1 75.7(4) . 1_455 ?
O7_1 Eu1 O5_1 84.02(17) 4_466 1_455 ?
O3_1 Eu1 O4_1 154.63(15) . 1_455 ?
O1_2 Eu1 O4_1 85.5(2) . 1_455 ?
O1_3 Eu1 O4_1 127.4(4) . 1_455 ?
O7_1 Eu1 O4_1 103.6(2) 4_466 1_455 ?
O5_1 Eu1 O4_1 53.08(15) 1_455 1_455 ?
O3_1 Eu1 O1_1 81.87(15) . 2_665 ?
O1_2 Eu1 O1_1 73.28(18) . 2_665 ?
O1_3 Eu1 O1_1 146.6(3) . 2_665 ?
O7_1 Eu1 O1_1 122.95(14) 4_466 2_665 ?
O5_1 Eu1 O1_1 126.51(15) 1_455 2_665 ?
O4_1 Eu1 O1_1 74.75(16) 1_455 2_665 ?
O3_1 Eu1 O2_1 80.76(14) . 2_665 ?
O1_2 Eu1 O2_1 130.61(18) . 2_665 ?
O1_3 Eu1 O2_1 142.1(3) . 2_665 ?
O7_1 Eu1 O2_1 66.22(14) 4_466 2_665 ?
O5_1 Eu1 O2_1 114.69(17) 1_455 2_665 ?
O4_1 Eu1 O2_1 78.48(16) 1_455 2_665 ?
O1_1 Eu1 O2_1 57.50(15) 2_665 2_665 ?
O3_1 Eu1 C13_1 176.9(2) . 1_455 ?
O1_2 Eu1 C13_1 85.5(2) . 1_455 ?
O1_3 Eu1 C13_1 101.0(4) . 1_455 ?
O7_1 Eu1 C13_1 96.1(2) 4_466 1_455 ?
O5_1 Eu1 C13_1 26.46(17) 1_455 1_455 ?
O4_1 Eu1 C13_1 26.76(16) 1_455 1_455 ?
O1_1 Eu1 C13_1 100.39(17) 2_665 1_455 ?
O2_1 Eu1 C13_1 98.58(17) 2_665 1_455 ?
O3_1 Eu1 P1_1 77.30(11) . 2_665 ?
O1_2 Eu1 P1_1 101.82(15) . 2_665 ?
O1_3 Eu1 P1_1 155.1(4) . 2_665 ?
O7_1 Eu1 P1_1 94.49(11) 4_466 2_665 ?
O5_1 Eu1 P1_1 128.07(12) 1_455 2_665 ?
O4_1 Eu1 P1_1 77.46(11) 1_455 2_665 ?
O1_1 Eu1 P1_1 28.55(11) 2_665 2_665 ?
O2_1 Eu1 P1_1 29.20(11) 2_665 2_665 ?
C13_1 Eu1 P1_1 103.63(13) 1_455 2_665 ?
O3_1 Eu1 Eu2 69.45(12) . 7_676 ?
O1_2 Eu1 Eu2 157.98(14) . 7_676 ?
O1_3 Eu1 Eu2 109.8(3) . 7_676 ?
O7_1 Eu1 Eu2 35.98(10) 4_466 7_676 ?
O5_1 Eu1 Eu2 109.97(14) 1_455 7_676 ?
O4_1 Eu1 Eu2 99.31(16) 1_455 7_676 ?
O1_1 Eu1 Eu2 87.16(10) 2_665 7_676 ?
O2_1 Eu1 Eu2 32.66(10) 2_665 7_676 ?
C13_1 Eu1 Eu2 108.38(16) 1_455 7_676 ?
P1_1 Eu1 Eu2 58.98(3) 2_665 7_676 ?
O3_2 Eu2 O3_2 89.2(4) . 2_575 ?
O3_2 Eu2 O2_1 98.8(2) . 8_665 ?
O3_2 Eu2 O2_1 160.0(2) 2_575 8_665 ?
O3_2 Eu2 O2_1 160.0(2) . 7_575 ?
O3_2 Eu2 O2_1 98.8(2) 2_575 7_575 ?
O2_1 Eu2 O2_1 79.8(2) 8_665 7_575 ?
O3_2 Eu2 O6_1 82.2(2) . 5_676 ?
O3_2 Eu2 O6_1 82.1(2) 2_575 5_676 ?
O2_1 Eu2 O6_1 80.83(17) 8_665 5_676 ?
O2_1 Eu2 O6_1 116.90(16) 7_575 5_676 ?
O3_2 Eu2 O6_1 82.1(2) . 6_456 ?
O3_2 Eu2 O6_1 82.2(2) 2_575 6_456 ?
O2_1 Eu2 O6_1 116.90(16) 8_665 6_456 ?
O2_1 Eu2 O6_1 80.83(17) 7_575 6_456 ?
O6_1 Eu2 O6_1 158.0(3) 5_676 6_456 ?
O3_2 Eu2 O7_1 74.2(2) . 6_456 ?
O3_2 Eu2 O7_1 132.3(2) 2_575 6_456 ?
O2_1 Eu2 O7_1 67.69(15) 8_665 6_456 ?
O2_1 Eu2 O7_1 87.02(16) 7_575 6_456 ?
O6_1 Eu2 O7_1 136.52(16) 5_676 6_456 ?
O6_1 Eu2 O7_1 51.82(15) 6_456 6_456 ?
O3_2 Eu2 O7_1 132.3(2) . 5_676 ?
O3_2 Eu2 O7_1 74.2(2) 2_575 5_676 ?
O2_1 Eu2 O7_1 87.02(16) 8_665 5_676 ?
O2_1 Eu2 O7_1 67.69(15) 7_575 5_676 ?
O6_1 Eu2 O7_1 51.82(15) 5_676 5_676 ?
O6_1 Eu2 O7_1 136.52(16) 6_456 5_676 ?
O7_1 Eu2 O7_1 147.3(2) 6_456 5_676 ?
O3_2 Eu2 C14_1 73.9(2) . 6_456 ?
O3_2 Eu2 C14_1 106.2(2) 2_575 6_456 ?
O2_1 Eu2 C14_1 93.68(16) 8_665 6_456 ?
O2_1 Eu2 C14_1 86.20(16) 7_575 6_456 ?
O6_1 Eu2 C14_1 154.46(17) 5_676 6_456 ?
O6_1 Eu2 C14_1 25.61(17) 6_456 6_456 ?
O7_1 Eu2 C14_1 26.54(16) 6_456 6_456 ?
O7_1 Eu2 C14_1 153.36(16) 5_676 6_456 ?
O3_2 Eu2 C14_1 106.2(2) . 5_676 ?
O3_2 Eu2 C14_1 73.9(2) 2_575 5_676 ?
O2_1 Eu2 C14_1 86.20(16) 8_665 5_676 ?
O2_1 Eu2 C14_1 93.68(16) 7_575 5_676 ?
O6_1 Eu2 C14_1 25.61(17) 5_676 5_676 ?
O6_1 Eu2 C14_1 154.46(17) 6_456 5_676 ?
O7_1 Eu2 C14_1 153.36(16) 6_456 5_676 ?
O7_1 Eu2 C14_1 26.54(16) 5_676 5_676 ?
C14_1 Eu2 C14_1 179.8(3) 6_456 5_676 ?
O3_2 Eu2 Eu1 94.5(2) . 7_575 ?
O3_2 Eu2 Eu1 161.85(16) 2_575 7_575 ?
O2_1 Eu2 Eu1 36.17(10) 8_665 7_575 ?
O2_1 Eu2 Eu1 72.40(11) 7_575 7_575 ?
O6_1 Eu2 Eu1 115.94(13) 5_676 7_575 ?
O6_1 Eu2 Eu1 80.73(12) 6_456 7_575 ?
O7_1 Eu2 Eu1 34.01(11) 6_456 7_575 ?
O7_1 Eu2 Eu1 114.96(12) 5_676 7_575 ?
C14_1 Eu2 Eu1 58.30(13) 6_456 7_575 ?
C14_1 Eu2 Eu1 121.57(13) 5_676 7_575 ?
O3_2 Eu2 Eu1 161.85(16) . 8_665 ?
O3_2 Eu2 Eu1 94.5(2) 2_575 8_665 ?
O2_1 Eu2 Eu1 72.40(11) 8_665 8_665 ?
O2_1 Eu2 Eu1 36.17(10) 7_575 8_665 ?
O6_1 Eu2 Eu1 80.73(12) 5_676 8_665 ?
O6_1 Eu2 Eu1 115.94(13) 6_456 8_665 ?
O7_1 Eu2 Eu1 114.96(12) 6_456 8_665 ?
O7_1 Eu2 Eu1 34.01(11) 5_676 8_665 ?
C14_1 Eu2 Eu1 121.57(13) 6_456 8_665 ?
C14_1 Eu2 Eu1 58.30(13) 5_676 8_665 ?
Eu1 Eu2 Eu1 87.367(12) 7_575 8_665 ?
O1_1 Eu3 O1W 79.34(10) . . ?
O1_1 Eu3 O3WS 72.01(11) . . ?
O1W Eu3 O3WS 84.6 . . ?
O1_1 Eu3 O2WS 76.44(11) . . ?
O1W Eu3 O2WS 95.8 . . ?
O3WS Eu3 O2WS 147.8 . . ?
O1_1 Eu3A O3WA 87.72(11) . . ?
O1_1 Eu3A O2WA 95.31(11) . . ?
O3WA Eu3A O2WA 161.362(1) . . ?
O1_1 Eu3A O1WA 79.96(11) . . ?
O3WA Eu3A O1WA 85.248(1) . . ?
O2WA Eu3A O1WA 113.4 . . ?
O1_1 Eu3A P1_1 15.09(11) . . ?
O3WA Eu3A P1_1 93.99(2) . . ?
O2WA Eu3A P1_1 93.55(2) . . ?
O1WA Eu3A P1_1 66.88(2) . . ?
O3_1 P1_1 O1_1 113.4(3) . . ?
O3_1 P1_1 O2_1 113.8(3) . . ?
O1_1 P1_1 O2_1 104.4(2) . . ?
O3_1 P1_1 C1_1 107.2(2) . . ?
O1_1 P1_1 C1_1 110.1(3) . . ?
O2_1 P1_1 C1_1 107.9(3) . . ?
O3_1 P1_1 Eu1 124.12(18) . 2_665 ?
O1_1 P1_1 Eu1 50.69(17) . 2_665 ?
O2_1 P1_1 Eu1 54.27(17) . 2_665 ?
C1_1 P1_1 Eu1 128.65(18) . 2_665 ?
O3_1 P1_1 Eu3A 93.8(2) . . ?
O1_1 P1_1 Eu3A 21.96(17) . . ?
O2_1 P1_1 Eu3A 123.50(18) . . ?
C1_1 P1_1 Eu3A 109.2(2) . . ?
Eu1 P1_1 Eu3A 69.32(3) 2_665 . ?
C6A_1 C1_1 C2A_1 118.7(9) . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C6A_1 C1_1 P1_1 119.5(7) . . ?
C2A_1 C1_1 P1_1 121.7(7) . . ?
C2_1 C1_1 P1_1 120.9(3) . . ?
C6_1 C1_1 P1_1 119.1(3) . . ?
C3_1 C2_1 C1_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C2_1 C3_1 C4_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C5A_1 C4_1 C3A_1 119.8(9) . . ?
C5A_1 C4_1 C7_1 120.3(8) . . ?
C5_1 C4_1 C7_1 119.7(4) . . ?
C3_1 C4_1 C7_1 120.3(4) . . ?
C3A_1 C4_1 C7_1 119.8(7) . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C1_1 C6_1 H6_1 120.0 . . ?
C1_1 C2A_1 C3A_1 121.1(13) . . ?
C1_1 C2A_1 H2A_1 119.4 . . ?
C3A_1 C2A_1 H2A_1 119.4 . . ?
C2A_1 C3A_1 C4_1 118.7(13) . . ?
C2A_1 C3A_1 H3A_1 120.6 . . ?
C4_1 C3A_1 H3A_1 120.6 . . ?
C4_1 C5A_1 C6A_1 119.9(12) . . ?
C4_1 C5A_1 H5A_1 120.1 . . ?
C6A_1 C5A_1 H5A_1 120.1 . . ?
C1_1 C6A_1 C5A_1 121.3(12) . . ?
C1_1 C6A_1 H6A_1 119.4 . . ?
C5A_1 C6A_1 H6A_1 119.4 . . ?
P1_1 O1_1 Eu3A 142.9(3) . . ?
P1_1 O1_1 Eu3 148.4(3) . . ?
P1_1 O1_1 Eu1 100.8(2) . 2_665 ?
Eu3 O1_1 Eu1 110.76(16) . 2_665 ?
P1_1 O2_1 Eu2 137.1(2) . 7_676 ?
P1_1 O2_1 Eu1 96.5(2) . 2_665 ?
Eu2 O2_1 Eu1 111.18(16) 7_676 2_665 ?
P1_1 O3_1 Eu1 145.1(3) . . ?
C13_1 O4_1 Eu1 91.8(4) . 1_655 ?
C13_1 O5_1 Eu1 92.6(4) . 1_655 ?
C14_1 O6_1 Eu2 94.7(4) . 5_676 ?
C14_1 O7_1 Eu1 143.4(4) . 4_566 ?
C14_1 O7_1 Eu2 91.6(4) . 5_676 ?
Eu1 O7_1 Eu2 110.01(16) 4_566 5_676 ?
C7_1 C8_1 C9_1 121.0(6) . . ?
C7_1 C8_1 H8_1 119.5 . . ?
C9_1 C8_1 H8_1 119.5 . . ?
C10_1 C9_1 C8_1 120.8(6) . . ?
C10_1 C9_1 C13_1 119.4(5) . . ?
C8_1 C9_1 C13_1 119.8(5) . . ?
C9_1 C10_1 C11_1 119.0(6) . . ?
C9_1 C10_1 H10_1 120.5 . . ?
C11_1 C10_1 H10_1 120.5 . . ?
C12_1 C11_1 C10_1 121.1(5) . . ?
C12_1 C11_1 C14_1 119.7(5) . . ?
C10_1 C11_1 C14_1 119.2(5) . . ?
C11_1 C12_1 C7_1 120.7(6) . . ?
C11_1 C12_1 H12_1 119.6 . . ?
C7_1 C12_1 H12_1 119.6 . . ?
O5_1 C13_1 O4_1 121.8(6) . . ?
O5_1 C13_1 C9_1 119.3(5) . . ?
O4_1 C13_1 C9_1 118.9(5) . . ?
O5_1 C13_1 Eu1 60.9(3) . 1_655 ?
O4_1 C13_1 Eu1 61.4(3) . 1_655 ?
C9_1 C13_1 Eu1 170.6(6) . 1_655 ?
O6_1 C14_1 O7_1 120.4(6) . . ?
O6_1 C14_1 C11_1 120.3(6) . . ?
O7_1 C14_1 C11_1 119.2(5) . . ?
O6_1 C14_1 Eu2 59.7(3) . 5_676 ?
O7_1 C14_1 Eu2 61.9(3) . 5_676 ?
C11_1 C14_1 Eu2 165.8(5) . 5_676 ?
C8_1 C7_1 C12_1 117.2(5) . . ?
C8_1 C7_1 C4_1 121.8(5) . . ?
C12_1 C7_1 C4_1 121.0(5) . . ?
O1_2 P1_2 O2_2 111.9(3) 6_556 . ?
O1_2 P1_2 O1_2 108.1(5) 6_556 . ?
O2_2 P1_2 O1_2 111.9(3) . . ?
O1_2 P1_2 C1_2 108.7(3) 6_556 . ?
O2_2 P1_2 C1_2 107.5(6) . . ?
O1_2 P1_2 C1_2 108.7(3) . . ?
C2_2 C1_2 C6_2 118.8(10) . . ?
C2_2 C1_2 P1_2 121.4(8) . . ?
C6_2 C1_2 P1_2 119.4(7) . . ?
C3_2 C2_2 C1_2 120.8(12) . . ?
C3_2 C2_2 H2_2 119.6 . . ?
C1_2 C2_2 H2_2 119.6 . . ?
C2_2 C3_2 C4_2 120.1(13) . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 C5_2 119.2(11) . . ?
C3_2 C4_2 C7_2 120.1(9) . . ?
C5_2 C4_2 C7_2 120.2(8) . . ?
C6_2 C5_2 C4_2 120.6(11) . . ?
C6_2 C5_2 H5_2 119.7 . . ?
C4_2 C5_2 H5_2 119.7 . . ?
C5_2 C6_2 C1_2 119.4(11) . . ?
C5_2 C6_2 H6_2 120.3 . . ?
C1_2 C6_2 H6_2 120.3 . . ?
C10_2 O3_2 Eu2 156.0(8) . . ?
C8_2 C7_2 C8_2 118.6(12) 6_556 . ?
C8_2 C7_2 C4_2 120.7(6) 6_556 . ?
C8_2 C7_2 C4_2 120.7(6) . . ?
C7_2 C8_2 C9_2 120.3(9) . . ?
C7_2 C8_2 H8_2 119.9 . . ?
C9_2 C8_2 H8_2 119.9 . . ?
C11_2 C9_2 C8_2 120.4(9) . . ?
C11_2 C9_2 C10_2 119.3(9) . . ?
C8_2 C9_2 C10_2 120.3(9) . . ?
C9_2 C11_2 C9_2 119.9(12) . 6_556 ?
C9_2 C11_2 H11_2 120.0 . . ?
C9_2 C11_2 H11_2 120.0 6_556 . ?
O3_2 C10_2 O4_2 121.4(11) . . ?
O3_2 C10_2 O4A_2 118.5(12) . . ?
O3_2 C10_2 C9_2 120.8(9) . . ?
O4_2 C10_2 C9_2 115.7(10) . . ?
O4A_2 C10_2 C9_2 110.1(13) . . ?
P1_2 O1_2 Eu1 155.5(4) . . ?
O1_3 C1_3 N1_3 136.4(19) . . ?
O1_3 C1_3 H1_3 111.8 . . ?
N1_3 C1_3 H1_3 111.8 . . ?
C1_3 O1_3 Eu1 137.0(14) . . ?
C1_3 N1_3 C2_3 115.9(17) . . ?
C1_3 N1_3 C3_3 132(2) . . ?
C2_3 N1_3 C3_3 111(2) . . ?
N1_3 C2_3 H2A_3 109.5 . . ?
N1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
N1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
N1_3 C3_3 H3A_3 109.5 . . ?
N1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
N1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
O1_4 C1_4 N1_4 140(3) . . ?
O1_4 C1_4 H1_4 110.2 . . ?
N1_4 C1_4 H1_4 110.2 . . ?
C1_4 O1_4 Eu1 141(3) . . ?
C1_4 N1_4 C2_4 117(3) . . ?
C1_4 N1_4 C3_4 131(3) . . ?
C2_4 N1_4 C3_4 111(3) . . ?
N1_4 C2_4 H2A_4 109.5 . . ?
N1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
N1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
N1_4 C3_4 H3A_4 109.5 . . ?
N1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
N1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?

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
O3_1 P1_1 C1_1 C6A_1 31.4(13) . . . . ?
O1_1 P1_1 C1_1 C6A_1 155.2(12) . . . . ?
O2_1 P1_1 C1_1 C6A_1 -91.5(12) . . . . ?
Eu1 P1_1 C1_1 C6A_1 -149.7(12) 2_665 . . . ?
Eu3A P1_1 C1_1 C6A_1 131.8(12) . . . . ?
O3_1 P1_1 C1_1 C2A_1 -144.7(13) . . . . ?
O1_1 P1_1 C1_1 C2A_1 -20.9(13) . . . . ?
O2_1 P1_1 C1_1 C2A_1 92.4(13) . . . . ?
Eu1 P1_1 C1_1 C2A_1 34.2(13) 2_665 . . . ?
Eu3A P1_1 C1_1 C2A_1 -44.3(13) . . . . ?
O3_1 P1_1 C1_1 C2_1 -176.8(6) . . . . ?
O1_1 P1_1 C1_1 C2_1 -53.1(7) . . . . ?
O2_1 P1_1 C1_1 C2_1 60.3(6) . . . . ?
Eu1 P1_1 C1_1 C2_1 2.1(7) 2_665 . . . ?
O3_1 P1_1 C1_1 C6_1 5.2(7) . . . . ?
O1_1 P1_1 C1_1 C6_1 128.9(6) . . . . ?
O2_1 P1_1 C1_1 C6_1 -117.8(6) . . . . ?
Eu1 P1_1 C1_1 C6_1 -175.9(6) 2_665 . . . ?
C6_1 C1_1 C2_1 C3_1 0.0 . . . . ?
P1_1 C1_1 C2_1 C3_1 -178.0(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C7_1 -179.3(6) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0 . . . . ?
C7_1 C4_1 C5_1 C6_1 179.3(6) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.0 . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0 . . . . ?
P1_1 C1_1 C6_1 C5_1 178.0(4) . . . . ?
C6A_1 C1_1 C2A_1 C3A_1 4(3) . . . . ?
P1_1 C1_1 C2A_1 C3A_1 -179.9(16) . . . . ?
C1_1 C2A_1 C3A_1 C4_1 2(3) . . . . ?
C5A_1 C4_1 C3A_1 C2A_1 -4(3) . . . . ?
C7_1 C4_1 C3A_1 C2A_1 179.8(16) . . . . ?
C3A_1 C4_1 C5A_1 C6A_1 0(2) . . . . ?
C7_1 C4_1 C5A_1 C6A_1 176.1(15) . . . . ?
C2A_1 C1_1 C6A_1 C5A_1 -8(3) . . . . ?
P1_1 C1_1 C6A_1 C5A_1 175.5(15) . . . . ?
C4_1 C5A_1 C6A_1 C1_1 6(3) . . . . ?
O3_1 P1_1 O1_1 Eu3A 28.3(5) . . . . ?
O2_1 P1_1 O1_1 Eu3A 152.6(4) . . . . ?
C1_1 P1_1 O1_1 Eu3A -91.8(5) . . . . ?
Eu1 P1_1 O1_1 Eu3A 144.1(5) 2_665 . . . ?
O3_1 P1_1 O1_1 Eu3 61.0(6) . . . . ?
O2_1 P1_1 O1_1 Eu3 -174.7(5) . . . . ?
C1_1 P1_1 O1_1 Eu3 -59.1(6) . . . . ?
Eu1 P1_1 O1_1 Eu3 176.8(6) 2_665 . . . ?
O3_1 P1_1 O1_1 Eu1 -115.8(2) . . . 2_665 ?
O2_1 P1_1 O1_1 Eu1 8.5(2) . . . 2_665 ?
C1_1 P1_1 O1_1 Eu1 124.1(2) . . . 2_665 ?
Eu3A P1_1 O1_1 Eu1 -144.1(5) . . . 2_665 ?
O3_1 P1_1 O2_1 Eu2 -15.1(5) . . . 7_676 ?
O1_1 P1_1 O2_1 Eu2 -139.1(3) . . . 7_676 ?
C1_1 P1_1 O2_1 Eu2 103.8(4) . . . 7_676 ?
Eu1 P1_1 O2_1 Eu2 -131.0(4) 2_665 . . 7_676 ?
Eu3A P1_1 O2_1 Eu2 -127.2(3) . . . 7_676 ?
O3_1 P1_1 O2_1 Eu1 116.0(2) . . . 2_665 ?
O1_1 P1_1 O2_1 Eu1 -8.1(2) . . . 2_665 ?
C1_1 P1_1 O2_1 Eu1 -125.2(2) . . . 2_665 ?
Eu3A P1_1 O2_1 Eu1 3.8(2) . . . 2_665 ?
O1_1 P1_1 O3_1 Eu1 113.9(5) . . . . ?
O2_1 P1_1 O3_1 Eu1 -5.2(6) . . . . ?
C1_1 P1_1 O3_1 Eu1 -124.4(5) . . . . ?
Eu1 P1_1 O3_1 Eu1 56.6(6) 2_665 . . . ?
Eu3A P1_1 O3_1 Eu1 124.1(5) . . . . ?
C7_1 C8_1 C9_1 C10_1 -1.2(12) . . . . ?
C7_1 C8_1 C9_1 C13_1 179.4(7) . . . . ?
C8_1 C9_1 C10_1 C11_1 2.3(11) . . . . ?
C13_1 C9_1 C10_1 C11_1 -178.3(7) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.2(11) . . . . ?
C9_1 C10_1 C11_1 C14_1 -177.9(7) . . . . ?
C10_1 C11_1 C12_1 C7_1 -3.9(11) . . . . ?
C14_1 C11_1 C12_1 C7_1 174.2(7) . . . . ?
Eu1 O5_1 C13_1 O4_1 8.5(8) 1_655 . . . ?
Eu1 O5_1 C13_1 C9_1 -169.2(6) 1_655 . . . ?
Eu1 O4_1 C13_1 O5_1 -8.5(8) 1_655 . . . ?
Eu1 O4_1 C13_1 C9_1 169.2(6) 1_655 . . . ?
C10_1 C9_1 C13_1 O5_1 1.4(11) . . . . ?
C8_1 C9_1 C13_1 O5_1 -179.2(8) . . . . ?
C10_1 C9_1 C13_1 O4_1 -176.3(8) . . . . ?
C8_1 C9_1 C13_1 O4_1 3.1(12) . . . . ?
Eu2 O6_1 C14_1 O7_1 -12.7(7) 5_676 . . . ?
Eu2 O6_1 C14_1 C11_1 163.6(5) 5_676 . . . ?
Eu1 O7_1 C14_1 O6_1 -115.2(7) 4_566 . . . ?
Eu2 O7_1 C14_1 O6_1 12.4(7) 5_676 . . . ?
Eu1 O7_1 C14_1 C11_1 68.5(9) 4_566 . . . ?
Eu2 O7_1 C14_1 C11_1 -163.9(5) 5_676 . . . ?
Eu1 O7_1 C14_1 Eu2 -127.6(7) 4_566 . . 5_676 ?
C12_1 C11_1 C14_1 O6_1 -145.4(7) . . . . ?
C10_1 C11_1 C14_1 O6_1 32.8(10) . . . . ?
C12_1 C11_1 C14_1 O7_1 30.9(10) . . . . ?
C10_1 C11_1 C14_1 O7_1 -150.9(7) . . . . ?
C12_1 C11_1 C14_1 Eu2 -60(2) . . . 5_676 ?
C10_1 C11_1 C14_1 Eu2 118.5(17) . . . 5_676 ?
C9_1 C8_1 C7_1 C12_1 -2.3(12) . . . . ?
C9_1 C8_1 C7_1 C4_1 176.5(7) . . . . ?
C11_1 C12_1 C7_1 C8_1 4.8(11) . . . . ?
C11_1 C12_1 C7_1 C4_1 -174.0(7) . . . . ?
C5A_1 C4_1 C7_1 C8_1 173.8(14) . . . . ?
C5_1 C4_1 C7_1 C8_1 -156.5(8) . . . . ?
C3_1 C4_1 C7_1 C8_1 22.8(11) . . . . ?
C3A_1 C4_1 C7_1 C8_1 -9.9(16) . . . . ?
C5A_1 C4_1 C7_1 C12_1 -7.4(16) . . . . ?
C5_1 C4_1 C7_1 C12_1 22.3(11) . . . . ?
C3_1 C4_1 C7_1 C12_1 -158.4(8) . . . . ?
C3A_1 C4_1 C7_1 C12_1 168.9(14) . . . . ?
O1_2 P1_2 C1_2 C2_2 1.4(15) 6_556 . . . ?
O2_2 P1_2 C1_2 C2_2 122.7(14) . . . . ?
O1_2 P1_2 C1_2 C2_2 -116.0(14) . . . . ?
O1_2 P1_2 C1_2 C6_2 173.7(11) 6_556 . . . ?
O2_2 P1_2 C1_2 C6_2 -65.0(12) . . . . ?
O1_2 P1_2 C1_2 C6_2 56.4(13) . . . . ?
C6_2 C1_2 C2_2 C3_2 9(3) . . . . ?
P1_2 C1_2 C2_2 C3_2 -178.4(18) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1(4) . . . . ?
C2_2 C3_2 C4_2 C5_2 -8(3) . . . . ?
C2_2 C3_2 C4_2 C7_2 -179.5(19) . . . . ?
C3_2 C4_2 C5_2 C6_2 7(3) . . . . ?
C7_2 C4_2 C5_2 C6_2 179.2(17) . . . . ?
C4_2 C5_2 C6_2 C1_2 1(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 -9(3) . . . . ?
P1_2 C1_2 C6_2 C5_2 178.0(15) . . . . ?
C3_2 C4_2 C7_2 C8_2 146.6(17) . . . 6_556 ?
C5_2 C4_2 C7_2 C8_2 -25(2) . . . 6_556 ?
C3_2 C4_2 C7_2 C8_2 -33(2) . . . . ?
C5_2 C4_2 C7_2 C8_2 155.5(16) . . . . ?
C8_2 C7_2 C8_2 C9_2 -3(2) 6_556 . . . ?
C4_2 C7_2 C8_2 C9_2 175.9(13) . . . . ?
C7_2 C8_2 C9_2 C11_2 0.8(19) . . . . ?
C7_2 C8_2 C9_2 C10_2 -178.9(12) . . . . ?
C8_2 C9_2 C11_2 C9_2 2(2) . . . 6_556 ?
C10_2 C9_2 C11_2 C9_2 -178.4(9) . . . 6_556 ?
Eu2 O3_2 C10_2 O4_2 104(2) . . . . ?
Eu2 O3_2 C10_2 O4A_2 48(3) . . . . ?
Eu2 O3_2 C10_2 C9_2 -93.0(18) . . . . ?
C11_2 C9_2 C10_2 O3_2 160.6(13) . . . . ?
C8_2 C9_2 C10_2 O3_2 -19.7(18) . . . . ?
C11_2 C9_2 C10_2 O4_2 -35.9(19) . . . . ?
C8_2 C9_2 C10_2 O4_2 143.8(14) . . . . ?
C11_2 C9_2 C10_2 O4A_2 16(2) . . . . ?
C8_2 C9_2 C10_2 O4A_2 -163.8(17) . . . . ?
O1_2 P1_2 O1_2 Eu1 139.8(6) 6_556 . . . ?
O2_2 P1_2 O1_2 Eu1 16.2(10) . . . . ?
C1_2 P1_2 O1_2 Eu1 -102.4(9) . . . . ?
N1_3 C1_3 O1_3 Eu1 178.2(16) . . . . ?
O1_3 C1_3 N1_3 C2_3 -3(3) . . . . ?
O1_3 C1_3 N1_3 C3_3 -168(3) . . . . ?
N1_4 C1_4 O1_4 Eu1 170(4) . . . . ?
O1_4 C1_4 N1_4 C2_4 -174(4) . . . . ?
O1_4 C1_4 N1_4 C3_4 -6(5) . . . . ?

_refine_diff_density_max         3.384
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.289

# start Validation Reply Form
_vrf_PLAT973_EuPCF               
;
PROBLEM: Check Calcd Positive Resid. Density on       Eu3       3.76 eA-3  
RESPONSE: The disorder of Eu makes relative high Calcd Positive 
Resid. Density on Eu3.
;
# end Validation Reply Form



