# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_mo_I06AAB89_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2215834'
loop_
_audit_author_name
_audit_author_address
'Merce Fomt-Bardia'
;Centre Cientif Tecnic Universitat de Barcelona
Spain
;
_audit_update_record             
;
2023-01-16 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H74 Ce2 N6 O25 P6'
_chemical_formula_sum            'C78 H74 Ce2 N6 O25 P6'
_chemical_formula_weight         1961.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   15.5252(3)
_cell_length_b                   15.5252(3)
_cell_length_c                   60.112(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12547.9(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      27.74

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             5940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    1.269
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6208
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92473
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -85
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_theta_min         2.032
_diffrn_reflns_theta_max         30.520
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4281
_reflns_number_gt                2909
_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.
 
 _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 APEX4'
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+88.4649P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4281
_refine_ls_number_parameters     179
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.004
_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
Ce1 Ce 0.666667 0.333333 0.51930(2) 0.03298(12) Uani 1 3 d S T P . .
P1 P 0.48705(6) 0.11447(6) 0.48079(2) 0.0292(2) Uani 1 1 d . . . . .
N1 N 0.4541(3) 0.2033(3) 0.53539(7) 0.0363(9) Uani 0.845(4) 1 d . . P A 1
O1 O 0.5185(2) 0.1777(2) 0.53900(6) 0.0420(9) Uani 0.845(4) 1 d . . P A 1
O2 O 0.4884(4) 0.2938(4) 0.52954(7) 0.0400(10) Uani 0.845(4) 1 d . . P A 1
O3 O 0.3652(2) 0.1457(3) 0.53721(7) 0.0517(10) Uani 0.845(4) 1 d . . P A 1
O5 O 0.666667 0.333333 0.56490(17) 0.054(3) Uani 0.4999 3 d S T P A 1
O1' O 0.7299(13) 0.3335(9) 0.5549(3) 0.037(3) Uani 0.155(4) 1 d D . P A -2
N1' N 0.7202(15) 0.2485(10) 0.5531(2) 0.037(3) Uani 0.155(4) 1 d D . P A -2
O2' O 0.7131(12) 0.1992(10) 0.5701(2) 0.037(3) Uani 0.155(4) 1 d D . P A -2
O3' O 0.717(3) 0.2133(19) 0.5341(2) 0.037(3) Uani 0.155(4) 1 d D . P A -2
O4 O 0.55913(17) 0.20918(16) 0.49242(4) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.5417(8) 0.1048(9) 0.45502(17) 0.0405(11) Uani 0.5 1 d . . P B 3
C2 C 0.6310(8) 0.1883(8) 0.44822(18) 0.0405(11) Uani 0.5 1 d . . P B 3
H2 H 0.659725 0.245991 0.457347 0.049 Uiso 0.5 1 calc R U P B 3
C3 C 0.6788(7) 0.1894(7) 0.42864(17) 0.0405(11) Uani 0.5 1 d . . P B 3
H3 H 0.736654 0.248479 0.424001 0.049 Uiso 0.5 1 calc R U P B 3
C4 C 0.6420(6) 0.1051(7) 0.41608(16) 0.0405(11) Uani 0.5 1 d . . P B 3
H4 H 0.674140 0.106000 0.402553 0.049 Uiso 0.5 1 calc R U P B 3
C5 C 0.5577(7) 0.0173(7) 0.42291(15) 0.0405(11) Uani 0.5 1 d . . P B 3
H5 H 0.533438 -0.042004 0.414444 0.049 Uiso 0.5 1 calc R U P B 3
C6 C 0.5100(7) 0.0188(7) 0.44236(16) 0.0405(11) Uani 0.5 1 d . . P B 3
H6 H 0.453625 -0.041115 0.447221 0.049 Uiso 0.5 1 calc R U P B 3
C1' C 0.5379(7) 0.1023(8) 0.45566(14) 0.0598(16) Uani 0.5 1 d G . P B 4
C2' C 0.6337(7) 0.1724(6) 0.44915(16) 0.0598(16) Uani 0.5 1 d G . P B 4
H2' H 0.673279 0.228107 0.458383 0.072 Uiso 0.5 1 calc R U P B 4
C3' C 0.6717(5) 0.1608(6) 0.42915(16) 0.0598(16) Uani 0.5 1 d G . P B 4
H3' H 0.737243 0.208736 0.424698 0.072 Uiso 0.5 1 calc R U P B 4
C4' C 0.6139(6) 0.0793(6) 0.41564(13) 0.0598(16) Uani 0.5 1 d G . P B 4
H4' H 0.639846 0.071401 0.401967 0.072 Uiso 0.5 1 calc R U P B 4
C5' C 0.5180(5) 0.0092(5) 0.42215(13) 0.0598(16) Uani 0.5 1 d G . P B 4
H5' H 0.478484 -0.046563 0.412921 0.072 Uiso 0.5 1 calc R U P B 4
C6' C 0.4800(5) 0.0207(7) 0.44216(14) 0.0598(16) Uani 0.5 1 d G . P B 4
H6' H 0.414519 -0.027193 0.446607 0.072 Uiso 0.5 1 calc R U P B 4
C7 C 0.3703(3) 0.1089(3) 0.47530(7) 0.0373(9) Uani 1 1 d . . . . .
C8 C 0.3560(3) 0.1847(3) 0.48214(9) 0.0538(12) Uani 1 1 d . . . . .
H8 H 0.408435 0.241378 0.489228 0.065 Uiso 1 1 calc R U . . .
C9 C 0.2647(4) 0.1786(4) 0.47871(11) 0.0731(17) Uani 1 1 d . . . . .
H9 H 0.254785 0.231116 0.483646 0.088 Uiso 1 1 calc R U . . .
C10 C 0.1892(4) 0.0982(4) 0.46834(12) 0.0762(19) Uani 1 1 d . . . . .
H10 H 0.127194 0.095112 0.465970 0.091 Uiso 1 1 calc R U . . .
C11 C 0.2027(4) 0.0232(4) 0.46147(15) 0.096(3) Uani 1 1 d . . . . .
H11 H 0.149831 -0.033241 0.454420 0.116 Uiso 1 1 calc R U . . .
C12 C 0.2940(3) 0.0280(3) 0.46466(13) 0.083(2) Uani 1 1 d . . . . .
H12 H 0.303584 -0.024434 0.459501 0.099 Uiso 1 1 calc R U . . .
C13 C 0.4546(2) 0.0054(2) 0.49718(7) 0.0327(8) Uani 1 1 d . . . . .
H13A H 0.422846 0.008867 0.511172 0.039 Uiso 1 1 calc R U . . .
H13B H 0.405558 -0.054207 0.488899 0.039 Uiso 1 1 calc R U . . .


_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
Ce1 O1' 2.351(14) . ?
Ce1 O4 2.428(2) 2_655 ?
Ce1 O4 2.428(2) 3_665 ?
Ce1 O4 2.428(2) . ?
Ce1 O3' 2.52(3) . ?
Ce1 O2 2.592(5) . ?
Ce1 O2 2.592(5) 2_655 ?
Ce1 O2 2.592(5) 3_665 ?
Ce1 O1 2.641(3) . ?
Ce1 O1 2.641(3) 2_655 ?
Ce1 O1 2.641(3) 3_665 ?
Ce1 O5 2.741(10) . ?
P1 O4 1.503(2) . ?
P1 C1' 1.758(7) . ?
P1 C13 1.799(3) . ?
P1 C7 1.801(3) . ?
P1 C1 1.808(10) . ?
N1 O3 1.218(5) . ?
N1 O1 1.265(5) . ?
N1 O2 1.278(7) . ?
O1' N1' 1.257(8) . ?
N1' O2' 1.251(8) . ?
N1' O3' 1.254(8) . ?
C1 C6 1.396(12) . ?
C1 C2 1.405(13) . ?
C2 C3 1.386(12) . ?
C3 C4 1.365(12) . ?
C4 C5 1.399(13) . ?
C5 C6 1.389(12) . ?
C1' C2' 1.3900 . ?
C1' C6' 1.3900 . ?
C2' C3' 1.3900 . ?
C3' C4' 1.3900 . ?
C4' C5' 1.3900 . ?
C5' C6' 1.3900 . ?
C7 C8 1.365(5) . ?
C7 C12 1.379(6) . ?
C8 C9 1.388(6) . ?
C9 C10 1.363(8) . ?
C10 C11 1.348(8) . ?
C11 C12 1.394(6) . ?
C13 C13 1.538(6) 19_656 ?

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' Ce1 O4 107.2(4) . 2_655 ?
O4 Ce1 O4 80.56(9) 2_655 3_665 ?
O1' Ce1 O4 136.6(3) . . ?
O4 Ce1 O4 80.55(9) 2_655 . ?
O4 Ce1 O4 80.55(9) 3_665 . ?
O1' Ce1 O3' 52.8(4) . . ?
O4 Ce1 O3' 77.9(7) 2_655 . ?
O4 Ce1 O3' 157.5(5) 3_665 . ?
O4 Ce1 O3' 89.6(6) . . ?
O4 Ce1 O2 151.68(12) 2_655 . ?
O4 Ce1 O2 81.55(10) 3_665 . ?
O4 Ce1 O2 74.98(14) . . ?
O1' Ce1 O2 60.8(3) . 2_655 ?
O4 Ce1 O2 74.99(13) 2_655 2_655 ?
O4 Ce1 O2 151.69(12) 3_665 2_655 ?
O4 Ce1 O2 81.55(10) . 2_655 ?
O3' Ce1 O2 8.2(5) . 2_655 ?
O2 Ce1 O2 114.54(8) . 2_655 ?
O4 Ce1 O2 81.55(10) 2_655 3_665 ?
O4 Ce1 O2 74.98(14) 3_665 3_665 ?
O4 Ce1 O2 151.68(12) . 3_665 ?
O2 Ce1 O2 114.54(8) . 3_665 ?
O2 Ce1 O2 114.54(8) 2_655 3_665 ?
O4 Ce1 O1 132.65(9) 2_655 . ?
O4 Ce1 O1 125.75(9) 3_665 . ?
O4 Ce1 O1 68.49(9) . . ?
O2 Ce1 O1 48.57(12) . . ?
O2 Ce1 O1 65.98(14) 2_655 . ?
O2 Ce1 O1 138.51(12) 3_665 . ?
O1' Ce1 O1 38.7(4) . 2_655 ?
O4 Ce1 O1 68.49(9) 2_655 2_655 ?
O4 Ce1 O1 132.65(9) 3_665 2_655 ?
O4 Ce1 O1 125.75(9) . 2_655 ?
O3' Ce1 O1 42.0(9) . 2_655 ?
O2 Ce1 O1 138.51(12) . 2_655 ?
O2 Ce1 O1 48.57(12) 2_655 2_655 ?
O2 Ce1 O1 65.98(14) 3_665 2_655 ?
O1 Ce1 O1 101.44(9) . 2_655 ?
O4 Ce1 O1 125.75(9) 2_655 3_665 ?
O4 Ce1 O1 68.49(9) 3_665 3_665 ?
O4 Ce1 O1 132.65(9) . 3_665 ?
O2 Ce1 O1 65.98(14) . 3_665 ?
O2 Ce1 O1 138.51(12) 2_655 3_665 ?
O2 Ce1 O1 48.57(12) 3_665 3_665 ?
O1 Ce1 O1 101.44(9) . 3_665 ?
O1 Ce1 O1 101.44(9) 2_655 3_665 ?
O4 Ce1 O5 131.71(6) 2_655 . ?
O4 Ce1 O5 131.71(6) 3_665 . ?
O4 Ce1 O5 131.71(6) . . ?
O2 Ce1 O5 76.26(10) . . ?
O2 Ce1 O5 76.25(10) 2_655 . ?
O2 Ce1 O5 76.25(10) 3_665 . ?
O1 Ce1 O5 63.36(8) . . ?
O1 Ce1 O5 63.35(8) 2_655 . ?
O1 Ce1 O5 63.35(8) 3_665 . ?
O4 P1 C1' 110.5(3) . . ?
O4 P1 C13 112.76(16) . . ?
C1' P1 C13 107.4(4) . . ?
O4 P1 C7 111.81(16) . . ?
C1' P1 C7 109.4(4) . . ?
C13 P1 C7 104.69(16) . . ?
O4 P1 C1 109.2(4) . . ?
C13 P1 C1 108.2(4) . . ?
C7 P1 C1 110.0(4) . . ?
O3 N1 O1 122.5(4) . . ?
O3 N1 O2 121.8(4) . . ?
O1 N1 O2 115.6(4) . . ?
N1 O1 Ce1 95.7(2) . . ?
N1 O2 Ce1 97.7(3) . . ?
N1' O1' Ce1 95.2(9) . . ?
O2' N1' O3' 120.4(9) . . ?
O2' N1' O1' 120.1(9) . . ?
O3' N1' O1' 119.5(9) . . ?
O2' N1' Ce1 159.7(15) . . ?
O3' N1' Ce1 65.5(12) . . ?
O1' N1' Ce1 57.9(8) . . ?
N1' O3' Ce1 87.5(12) . . ?
P1 O4 Ce1 165.15(15) . . ?
C6 C1 C2 115.9(8) . . ?
C6 C1 P1 126.2(9) . . ?
C2 C1 P1 117.4(7) . . ?
C3 C2 C1 122.2(8) . . ?
C4 C3 C2 119.6(9) . . ?
C3 C4 C5 120.7(8) . . ?
C6 C5 C4 118.6(8) . . ?
C5 C6 C1 122.6(9) . . ?
C2' C1' C6' 120.0 . . ?
C2' C1' P1 121.3(5) . . ?
C6' C1' P1 118.7(5) . . ?
C3' C2' C1' 120.0 . . ?
C2' C3' C4' 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C6' C5' C4' 120.0 . . ?
C5' C6' C1' 120.0 . . ?
C8 C7 C12 119.3(4) . . ?
C8 C7 P1 119.7(3) . . ?
C12 C7 P1 121.0(3) . . ?
C7 C8 C9 119.8(5) . . ?
C10 C9 C8 120.8(5) . . ?
C11 C10 C9 119.8(4) . . ?
C10 C11 C12 120.3(5) . . ?
C7 C12 C11 120.0(5) . . ?
C13 C13 P1 112.5(3) 19_656 . ?

_refine_diff_density_max         1.475
_refine_diff_density_min         -2.521
_refine_diff_density_rms         0.106



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_mo_i06aab129_0ma_aa
_database_code_depnum_ccdc_archive 'CCDC 2215835'
loop_
_audit_author_name
_audit_author_address
'Merce Fomt-Bardia'
;Centre Cientif Tecnic Universitat de Barcelona
Spain
;
_audit_update_record             
;
2022-12-22 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H31 Eu N4 O12 P2'
_chemical_formula_sum            'C29 H31 Eu N4 O12 P2'
_chemical_formula_weight         841.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.1723(5)
_cell_length_b                   17.7763(10)
_cell_length_c                   20.8583(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.952(3)
_cell_angle_gamma                90
_cell_volume                     3314.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.90

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    2.057
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6030
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7930
_diffrn_reflns_av_unetI/netI     0.0033
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.004
_diffrn_reflns_theta_max         27.955
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7930
_reflns_number_gt                7733
_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.
 
 _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 APEX4'
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+12.4597P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7930
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.394
_refine_ls_restrained_S_all      1.394
_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
Eu1 Eu 0.40615(2) -0.31373(2) -0.21566(2) 0.01432(5) Uani 1 1 d . . . . .
P1 P 0.36876(9) -0.52269(4) -0.18509(4) 0.01401(15) Uani 1 1 d . . . . .
P2 P 0.62024(9) -0.60611(5) -0.32596(4) 0.01468(16) Uani 1 1 d . . . . .
O1 O 0.3788(3) -0.43810(13) -0.18764(12) 0.0181(5) Uani 1 1 d . . . . .
O2 O 0.6265(3) -0.68677(13) -0.30337(12) 0.0200(5) Uani 1 1 d . . . . .
O3 O 0.2986(4) -0.26599(16) -0.33087(14) 0.0395(8) Uani 1 1 d . . . . .
O4 O -0.0010(4) -0.3033(2) -0.16056(19) 0.0496(9) Uani 1 1 d . . . . .
O5 O 0.3255(4) -0.38567(16) -0.32082(14) 0.0344(7) Uani 1 1 d . . . . .
O6 O 0.6148(3) -0.25290(14) -0.25564(16) 0.0322(7) Uani 1 1 d . . . . .
O7 O 0.6321(4) -0.37274(16) -0.24720(19) 0.0416(8) Uani 1 1 d . . . . .
O8 O 0.2293(4) -0.33794(18) -0.41725(14) 0.0399(8) Uani 1 1 d . . . . .
O9 O 0.1300(3) -0.31262(15) -0.23527(13) 0.0247(5) Uani 1 1 d . . . . .
O10 O 0.2441(3) -0.30583(15) -0.13281(13) 0.0266(6) Uani 1 1 d . . . . .
O11 O 0.7594(4) -0.3125(2) -0.30911(17) 0.0435(8) Uani 1 1 d . . . . .
O12 O 0.5892(3) -0.30999(15) -0.11443(12) 0.0233(5) Uani 1 1 d . . . . .
N1 N 0.1210(4) -0.30650(18) -0.17576(17) 0.0263(7) Uani 1 1 d . . . . .
N2 N 0.2830(4) -0.32992(18) -0.35840(16) 0.0254(7) Uani 1 1 d . . . . .
N3 N 0.6713(3) -0.31209(18) -0.27183(17) 0.0263(7) Uani 1 1 d . . . . .
N4 N 0.7954(3) -0.28992(18) -0.03296(16) 0.0239(6) Uani 1 1 d . . . . .
C1 C 0.5075(4) -0.55741(19) -0.11610(16) 0.0187(6) Uani 1 1 d . . . . .
C2 C 0.5909(5) -0.5062(2) -0.07292(19) 0.0266(8) Uani 1 1 d . . . . .
H2 H 0.575786 -0.454888 -0.079928 0.032 Uiso 1 1 calc R U . . .
C3 C 0.6977(5) -0.5319(2) -0.0189(2) 0.0342(10) Uani 1 1 d . . . . .
H3 H 0.754857 -0.497524 0.009736 0.041 Uiso 1 1 calc R U . . .
C4 C 0.7191(5) -0.6085(2) -0.00763(19) 0.0281(8) Uani 1 1 d . . . . .
H4 H 0.788973 -0.625207 0.029074 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6375(4) -0.6598(2) -0.05055(18) 0.0223(7) Uani 1 1 d . . . . .
H5 H 0.653415 -0.711071 -0.043268 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5301(4) -0.63469(19) -0.10536(18) 0.0207(7) Uani 1 1 d . . . . .
H6 H 0.474270 -0.669194 -0.134347 0.025 Uiso 1 1 calc R U . . .
C7 C 0.1878(4) -0.55280(19) -0.17482(16) 0.0173(6) Uani 1 1 d . . . . .
C8 C 0.1039(4) -0.5030(2) -0.14632(17) 0.0206(7) Uani 1 1 d . . . . .
H8 H 0.137762 -0.454214 -0.136156 0.025 Uiso 1 1 calc R U . . .
C9 C -0.0309(4) -0.5267(2) -0.13309(18) 0.0257(8) Uani 1 1 d . . . . .
H9 H -0.086635 -0.493724 -0.113550 0.031 Uiso 1 1 calc R U . . .
C10 C -0.0825(4) -0.5991(2) -0.14885(18) 0.0249(8) Uani 1 1 d . . . . .
H10 H -0.171919 -0.614663 -0.139140 0.030 Uiso 1 1 calc R U . . .
C11 C -0.0009(4) -0.6490(2) -0.17936(18) 0.0231(7) Uani 1 1 d . . . . .
H11 H -0.037112 -0.697069 -0.191048 0.028 Uiso 1 1 calc R U . . .
C12 C 0.1349(4) -0.62581(19) -0.19200(18) 0.0202(7) Uani 1 1 d . . . . .
H12 H 0.190510 -0.658643 -0.211781 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4019(3) -0.56914(17) -0.25663(15) 0.0122(4) Uani 1 1 d . . . . .
H13A H 0.399458 -0.623183 -0.250506 0.015 Uiso 1 1 calc R U . . .
H13B H 0.323407 -0.556034 -0.294474 0.015 Uiso 1 1 calc R U . . .
C14 C 0.5540(3) -0.54629(17) -0.26932(16) 0.0122(4) Uani 1 1 d . . . . .
H14A H 0.627152 -0.546269 -0.227766 0.015 Uiso 1 1 calc R U . . .
H14B H 0.546734 -0.495277 -0.286258 0.015 Uiso 1 1 calc R U . . .
C15 C 0.4949(4) -0.5952(2) -0.40534(17) 0.0219(7) Uani 1 1 d . . . . .
C16 C 0.4960(5) -0.6513(2) -0.45266(19) 0.0305(9) Uani 1 1 d . . . . .
H16 H 0.554117 -0.694204 -0.441319 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4111(6) -0.6432(3) -0.5160(2) 0.0459(13) Uani 1 1 d . . . . .
H17 H 0.415330 -0.679339 -0.547756 0.055 Uiso 1 1 calc R U . . .
C18 C 0.3199(5) -0.5809(3) -0.5319(2) 0.0474(13) Uani 1 1 d . . . . .
H18 H 0.260113 -0.576204 -0.574076 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3168(5) -0.5260(3) -0.4859(2) 0.0434(12) Uani 1 1 d . . . . .
H19 H 0.254307 -0.484612 -0.497104 0.052 Uiso 1 1 calc R U . . .
C20 C 0.4074(4) -0.5319(2) -0.4219(2) 0.0292(8) Uani 1 1 d . . . . .
H20 H 0.408216 -0.493748 -0.391366 0.035 Uiso 1 1 calc R U . . .
C21 C 0.7985(3) -0.57061(17) -0.33583(16) 0.0136(6) Uani 1 1 d . . . . .
C22 C 0.8726(4) -0.6096(2) -0.37735(19) 0.0232(7) Uani 1 1 d . . . . .
H22 H 0.837887 -0.656307 -0.394373 0.028 Uiso 1 1 calc R U . . .
C23 C 0.9973(5) -0.5781(2) -0.3926(2) 0.0296(8) Uani 1 1 d . . . . .
H23 H 1.046627 -0.603660 -0.420444 0.035 Uiso 1 1 calc R U . . .
C24 C 1.0511(4) -0.5085(2) -0.36719(19) 0.0239(7) Uani 1 1 d . . . . .
H24 H 1.134207 -0.487360 -0.378839 0.029 Uiso 1 1 calc R U . . .
C25 C 0.9807(4) -0.4710(2) -0.32458(19) 0.0245(7) Uani 1 1 d . . . . .
H25 H 1.018358 -0.425287 -0.306429 0.029 Uiso 1 1 calc R U . . .
C26 C 0.8537(4) -0.5016(2) -0.30883(17) 0.0196(7) Uani 1 1 d . . . . .
H26 H 0.805656 -0.476276 -0.280442 0.024 Uiso 1 1 calc R U . . .
C27 C 0.7183(4) -0.2843(2) -0.09447(18) 0.0236(7) Uani 1 1 d . . . . .
H27 H 0.762740 -0.259888 -0.124615 0.028 Uiso 1 1 calc R U . . .
C28 C 0.9435(5) -0.2553(3) -0.0114(2) 0.0354(9) Uani 1 1 d . . . . .
H28A H 0.981327 -0.241760 -0.049190 0.053 Uiso 1 1 calc R U . . .
H28B H 1.010593 -0.290366 0.015139 0.053 Uiso 1 1 calc R U . . .
H28C H 0.935544 -0.210993 0.013945 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7344(5) -0.3262(2) 0.01752(19) 0.0292(8) Uani 1 1 d . . . . .
H29A H 0.632379 -0.340248 -0.000447 0.044 Uiso 1 1 calc R U . . .
H29B H 0.738494 -0.292068 0.053540 0.044 Uiso 1 1 calc R U . . .
H29C H 0.792012 -0.370354 0.032903 0.044 Uiso 1 1 calc R U . . .


_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 O1 2.315(2) . ?
Eu1 O2 2.323(2) 2_654 ?
Eu1 O12 2.386(2) . ?
Eu1 O9 2.474(3) . ?
Eu1 O6 2.498(3) . ?
Eu1 O5 2.503(3) . ?
Eu1 O10 2.523(3) . ?
Eu1 O3 2.531(3) . ?
Eu1 O7 2.538(3) . ?
Eu1 N1 2.920(3) . ?
Eu1 N3 2.926(3) . ?
Eu1 N2 2.952(3) . ?
P1 O1 1.508(2) . ?
P1 C13 1.790(3) . ?
P1 C7 1.802(3) . ?
P1 C1 1.803(4) . ?
P2 O2 1.506(2) . ?
P2 C14 1.794(3) . ?
P2 C15 1.802(4) . ?
P2 C21 1.807(3) . ?
O3 N2 1.267(4) . ?
O4 N1 1.230(4) . ?
O5 N2 1.270(4) . ?
O6 N3 1.252(4) . ?
O7 N3 1.280(4) . ?
O8 N2 1.224(4) . ?
O9 N1 1.267(4) . ?
O10 N1 1.275(4) . ?
O11 N3 1.241(4) . ?
O12 C27 1.250(4) . ?
N4 C27 1.323(5) . ?
N4 C29 1.450(5) . ?
N4 C28 1.467(5) . ?
C1 C2 1.384(5) . ?
C1 C6 1.400(5) . ?
C2 C3 1.393(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.404(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.390(5) . ?
C7 C12 1.404(5) . ?
C8 C9 1.391(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.402(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.532(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.381(5) . ?
C15 C16 1.405(6) . ?
C16 C17 1.383(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.409(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.396(5) . ?
C21 C22 1.399(4) . ?
C22 C23 1.374(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.391(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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 Eu1 O2 149.27(8) . 2_654 ?
O1 Eu1 O12 84.13(9) . . ?
O2 Eu1 O12 85.05(9) 2_654 . ?
O1 Eu1 O9 83.36(9) . . ?
O2 Eu1 O9 81.61(9) 2_654 . ?
O12 Eu1 O9 129.61(9) . . ?
O1 Eu1 O6 129.21(8) . . ?
O2 Eu1 O6 76.94(9) 2_654 . ?
O12 Eu1 O6 81.00(10) . . ?
O9 Eu1 O6 140.70(9) . . ?
O1 Eu1 O5 72.89(9) . . ?
O2 Eu1 O5 128.47(9) 2_654 . ?
O12 Eu1 O5 143.21(9) . . ?
O9 Eu1 O5 76.62(10) . . ?
O6 Eu1 O5 91.53(11) . . ?
O1 Eu1 O10 76.49(8) . . ?
O2 Eu1 O10 73.18(9) 2_654 . ?
O12 Eu1 O10 78.35(9) . . ?
O9 Eu1 O10 51.27(9) . . ?
O6 Eu1 O10 144.82(9) . . ?
O5 Eu1 O10 121.65(10) . . ?
O1 Eu1 O3 121.25(9) . . ?
O2 Eu1 O3 78.39(9) 2_654 . ?
O12 Eu1 O3 151.42(10) . . ?
O9 Eu1 O3 70.94(10) . . ?
O6 Eu1 O3 72.71(11) . . ?
O5 Eu1 O3 50.47(9) . . ?
O10 Eu1 O3 117.87(11) . . ?
O1 Eu1 O7 79.15(9) . . ?
O2 Eu1 O7 126.15(9) 2_654 . ?
O12 Eu1 O7 77.71(11) . . ?
O9 Eu1 O7 145.69(10) . . ?
O6 Eu1 O7 50.30(8) . . ?
O5 Eu1 O7 70.12(11) . . ?
O10 Eu1 O7 147.27(10) . . ?
O3 Eu1 O7 93.43(12) . . ?
O1 Eu1 N1 79.36(9) . . ?
O2 Eu1 N1 75.56(9) 2_654 . ?
O12 Eu1 N1 104.14(9) . . ?
O9 Eu1 N1 25.49(9) . . ?
O6 Eu1 N1 151.41(9) . . ?
O5 Eu1 N1 99.47(10) . . ?
O10 Eu1 N1 25.78(9) . . ?
O3 Eu1 N1 94.15(11) . . ?
O7 Eu1 N1 158.11(9) . . ?
O1 Eu1 N3 104.92(9) . . ?
O2 Eu1 N3 102.07(9) 2_654 . ?
O12 Eu1 N3 82.58(9) . . ?
O9 Eu1 N3 147.74(9) . . ?
O6 Eu1 N3 25.14(9) . . ?
O5 Eu1 N3 76.30(10) . . ?
O10 Eu1 N3 160.66(9) . . ?
O3 Eu1 N3 78.38(11) . . ?
O7 Eu1 N3 25.86(9) . . ?
N1 Eu1 N3 172.51(10) . . ?
O1 Eu1 N2 97.06(9) . . ?
O2 Eu1 N2 103.43(9) 2_654 . ?
O12 Eu1 N2 158.36(9) . . ?
O9 Eu1 N2 71.80(9) . . ?
O6 Eu1 N2 81.62(10) . . ?
O5 Eu1 N2 25.23(9) . . ?
O10 Eu1 N2 123.03(9) . . ?
O3 Eu1 N2 25.24(9) . . ?
O7 Eu1 N2 81.29(11) . . ?
N1 Eu1 N2 97.29(9) . . ?
N3 Eu1 N2 76.22(9) . . ?
O1 P1 C13 114.05(14) . . ?
O1 P1 C7 111.44(15) . . ?
C13 P1 C7 107.16(15) . . ?
O1 P1 C1 109.38(15) . . ?
C13 P1 C1 106.63(15) . . ?
C7 P1 C1 107.91(15) . . ?
O2 P2 C14 110.67(14) . . ?
O2 P2 C15 111.18(16) . . ?
C14 P2 C15 107.52(16) . . ?
O2 P2 C21 113.33(14) . . ?
C14 P2 C21 108.47(14) . . ?
C15 P2 C21 105.36(15) . . ?
P1 O1 Eu1 166.43(15) . . ?
P2 O2 Eu1 168.85(16) . 2_644 ?
N2 O3 Eu1 96.3(2) . . ?
N2 O5 Eu1 97.6(2) . . ?
N3 O6 Eu1 96.9(2) . . ?
N3 O7 Eu1 94.3(2) . . ?
N1 O9 Eu1 97.3(2) . . ?
N1 O10 Eu1 94.8(2) . . ?
C27 O12 Eu1 137.0(2) . . ?
O4 N1 O9 121.3(4) . . ?
O4 N1 O10 122.1(4) . . ?
O9 N1 O10 116.6(3) . . ?
O4 N1 Eu1 178.4(3) . . ?
O9 N1 Eu1 57.17(17) . . ?
O10 N1 Eu1 59.44(17) . . ?
O8 N2 O3 122.6(3) . . ?
O8 N2 O5 121.8(3) . . ?
O3 N2 O5 115.6(3) . . ?
O8 N2 Eu1 178.4(3) . . ?
O3 N2 Eu1 58.44(18) . . ?
O5 N2 Eu1 57.20(18) . . ?
O11 N3 O6 122.7(3) . . ?
O11 N3 O7 121.8(3) . . ?
O6 N3 O7 115.4(3) . . ?
O11 N3 Eu1 165.3(3) . . ?
O6 N3 Eu1 57.94(17) . . ?
O7 N3 Eu1 59.87(18) . . ?
C27 N4 C29 121.9(3) . . ?
C27 N4 C28 121.5(3) . . ?
C29 N4 C28 116.5(3) . . ?
C2 C1 C6 120.0(3) . . ?
C2 C1 P1 118.9(3) . . ?
C6 C1 P1 121.1(3) . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C12 120.3(3) . . ?
C8 C7 P1 118.3(3) . . ?
C12 C7 P1 121.3(3) . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 P1 110.7(2) . . ?
C14 C13 H13A 109.5 . . ?
P1 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
P1 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 P2 114.4(2) . . ?
C13 C14 H14A 108.7 . . ?
P2 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
P2 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C20 C15 C16 119.8(4) . . ?
C20 C15 P2 122.2(3) . . ?
C16 C15 P2 117.8(3) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 119.0(4) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C26 C21 C22 120.2(3) . . ?
C26 C21 P2 121.1(2) . . ?
C22 C21 P2 118.3(3) . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 121.1(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 119.7(3) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
O12 C27 N4 123.8(4) . . ?
O12 C27 H27 118.1 . . ?
N4 C27 H27 118.1 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C13 P1 O1 Eu1 0.2(7) . . . . ?
C7 P1 O1 Eu1 -121.3(6) . . . . ?
C1 P1 O1 Eu1 119.5(6) . . . . ?
C14 P2 O2 Eu1 103.3(8) . . . 2_644 ?
C15 P2 O2 Eu1 -16.1(9) . . . 2_644 ?
C21 P2 O2 Eu1 -134.6(8) . . . 2_644 ?
Eu1 O9 N1 O4 179.7(3) . . . . ?
Eu1 O9 N1 O10 -2.0(3) . . . . ?
Eu1 O10 N1 O4 -179.7(3) . . . . ?
Eu1 O10 N1 O9 2.0(3) . . . . ?
Eu1 O3 N2 O8 178.5(3) . . . . ?
Eu1 O3 N2 O5 -0.9(4) . . . . ?
Eu1 O5 N2 O8 -178.5(3) . . . . ?
Eu1 O5 N2 O3 0.9(4) . . . . ?
Eu1 O6 N3 O11 162.6(3) . . . . ?
Eu1 O6 N3 O7 -17.5(4) . . . . ?
Eu1 O7 N3 O11 -162.9(3) . . . . ?
Eu1 O7 N3 O6 17.1(4) . . . . ?
O1 P1 C1 C2 5.9(3) . . . . ?
C13 P1 C1 C2 129.6(3) . . . . ?
C7 P1 C1 C2 -115.5(3) . . . . ?
O1 P1 C1 C6 -175.0(3) . . . . ?
C13 P1 C1 C6 -51.2(3) . . . . ?
C7 P1 C1 C6 63.6(3) . . . . ?
C6 C1 C2 C3 0.2(6) . . . . ?
P1 C1 C2 C3 179.4(3) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C2 C3 C4 C5 1.5(7) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
P1 C1 C6 C5 -179.0(3) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
O1 P1 C7 C8 -23.9(3) . . . . ?
C13 P1 C7 C8 -149.4(3) . . . . ?
C1 P1 C7 C8 96.2(3) . . . . ?
O1 P1 C7 C12 159.2(3) . . . . ?
C13 P1 C7 C12 33.7(3) . . . . ?
C1 P1 C7 C12 -80.7(3) . . . . ?
C12 C7 C8 C9 1.9(5) . . . . ?
P1 C7 C8 C9 -175.0(3) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C8 C9 C10 C11 -1.1(6) . . . . ?
C9 C10 C11 C12 1.8(5) . . . . ?
C10 C11 C12 C7 -0.7(5) . . . . ?
C8 C7 C12 C11 -1.2(5) . . . . ?
P1 C7 C12 C11 175.7(3) . . . . ?
O1 P1 C13 C14 55.9(3) . . . . ?
C7 P1 C13 C14 179.7(2) . . . . ?
C1 P1 C13 C14 -65.0(2) . . . . ?
P1 C13 C14 P2 164.87(16) . . . . ?
O2 P2 C14 C13 -55.7(3) . . . . ?
C15 P2 C14 C13 65.9(3) . . . . ?
C21 P2 C14 C13 179.4(2) . . . . ?
O2 P2 C15 C20 144.3(3) . . . . ?
C14 P2 C15 C20 23.0(3) . . . . ?
C21 P2 C15 C20 -92.5(3) . . . . ?
O2 P2 C15 C16 -40.2(3) . . . . ?
C14 P2 C15 C16 -161.5(3) . . . . ?
C21 P2 C15 C16 83.0(3) . . . . ?
C20 C15 C16 C17 0.7(6) . . . . ?
P2 C15 C16 C17 -174.9(3) . . . . ?
C15 C16 C17 C18 -2.8(7) . . . . ?
C16 C17 C18 C19 2.2(7) . . . . ?
C17 C18 C19 C20 0.5(7) . . . . ?
C16 C15 C20 C19 2.0(6) . . . . ?
P2 C15 C20 C19 177.3(3) . . . . ?
C18 C19 C20 C15 -2.6(6) . . . . ?
O2 P2 C21 C26 -131.4(3) . . . . ?
C14 P2 C21 C26 -8.1(3) . . . . ?
C15 P2 C21 C26 106.8(3) . . . . ?
O2 P2 C21 C22 55.6(3) . . . . ?
C14 P2 C21 C22 179.0(3) . . . . ?
C15 P2 C21 C22 -66.1(3) . . . . ?
C26 C21 C22 C23 -1.9(5) . . . . ?
P2 C21 C22 C23 171.1(3) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C22 C23 C24 C25 1.6(6) . . . . ?
C23 C24 C25 C26 -2.0(6) . . . . ?
C24 C25 C26 C21 0.5(5) . . . . ?
C22 C21 C26 C25 1.5(5) . . . . ?
P2 C21 C26 C25 -171.3(3) . . . . ?
Eu1 O12 C27 N4 179.0(3) . . . . ?
C29 N4 C27 O12 -0.8(6) . . . . ?
C28 N4 C27 O12 -176.7(4) . . . . ?

_refine_diff_density_max         1.515
_refine_diff_density_min         -1.792
_refine_diff_density_rms         0.105



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol / ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_mo_I06AAB43A_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2215836'
loop_
_audit_author_name
_audit_author_address
'Merce Fomt-Bardia'
;Centre Cientif Tecnic Universitat de Barcelona
Spain
;
_audit_update_record             
;
2022-12-22 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H31 Gd N4 O12 P2'
_chemical_formula_sum            'C29 H31 Gd N4 O12 P2'
_chemical_formula_weight         846.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   17.0768(7)
_cell_length_b                   9.9525(5)
_cell_length_c                   20.5086(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.076(2)
_cell_angle_gamma                90
_cell_volume                     3380.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9491
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      30.50

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             1692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    2.123
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5375
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            123942
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         30.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10344
_reflns_number_gt                8380
_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.
 
 _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 APEX4'
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+2.1688P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10344
_refine_ls_number_parameters     435
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0571
_refine_ls_wR_factor_gt          0.0530
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.026
_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 0.73653(2) 0.38072(2) 0.44177(2) 0.01078(3) Uani 1 1 d . U . . .
P1 P 0.94533(3) 0.36074(5) 0.41777(3) 0.01074(10) Uani 1 1 d . . . . .
P2 P 0.50941(3) 0.36365(5) 0.41642(3) 0.01237(10) Uani 1 1 d . . . . .
O1 O 0.85547(8) 0.37769(14) 0.40672(7) 0.0145(3) Uani 1 1 d . . . . .
O2 O 0.59715(8) 0.36795(14) 0.41572(7) 0.0149(3) Uani 1 1 d . . . . .
O3 O 0.70882(10) 0.2856(2) 0.54528(9) 0.0315(4) Uani 1 1 d . . . . .
O4 O 0.79934(11) 0.19497(19) 0.62698(9) 0.0321(4) Uani 1 1 d . . . . .
O5 O 0.83250(9) 0.28075(17) 0.53943(9) 0.0257(4) Uani 1 1 d . U . . .
O6 O 0.69691(9) 0.37752(15) 0.31487(8) 0.0181(3) Uani 1 1 d . . . . .
O7 O 0.72362(9) 0.57017(15) 0.36448(8) 0.0196(3) Uani 1 1 d . . . . .
O8 O 0.71740(11) 0.55283(18) 0.25736(8) 0.0313(4) Uani 1 1 d . . . . .
O9 O 0.82031(9) 0.56797(17) 0.50844(9) 0.0242(4) Uani 1 1 d . U . . .
O10 O 0.69460(9) 0.56907(18) 0.50697(9) 0.0285(4) Uani 1 1 d . . . . .
O11 O 0.77551(9) 0.71145(16) 0.57074(8) 0.0221(3) Uani 1 1 d . . . . .
O12 O 0.72866(9) 0.15193(15) 0.41522(8) 0.0179(3) Uani 1 1 d . U . . .
N1 N 0.78082(11) 0.25170(18) 0.57278(9) 0.0187(4) Uani 1 1 d . . . . .
N2 N 0.71252(11) 0.50105(18) 0.31022(9) 0.0175(4) Uani 1 1 d . . . . .
N3 N 0.76418(10) 0.61929(18) 0.53052(9) 0.0155(3) Uani 1 1 d . . . . .
N4 N 0.69824(11) -0.05267(18) 0.36789(9) 0.0195(4) Uani 1 1 d . . . . .
C1 C 0.97271(12) 0.1878(2) 0.41316(10) 0.0128(4) Uani 1 1 d . . . . .
C2 C 0.91413(12) 0.1010(2) 0.37607(11) 0.0161(4) Uani 1 1 d . . . . .
H2 H 0.862133 0.134294 0.354542 0.019 Uiso 1 1 calc R U . . .
C3 C 0.93221(13) -0.0340(2) 0.37079(11) 0.0192(4) Uani 1 1 d . . . . .
H3 H 0.892579 -0.093135 0.345474 0.023 Uiso 1 1 calc R U . . .
C4 C 1.00809(14) -0.0827(2) 0.40244(11) 0.0200(5) Uani 1 1 d . . . . .
H4 H 1.020252 -0.175169 0.398767 0.024 Uiso 1 1 calc R U . . .
C5 C 1.06632(13) 0.0032(2) 0.43947(11) 0.0202(5) Uani 1 1 d . . . . .
H5 H 1.118131 -0.030517 0.461202 0.024 Uiso 1 1 calc R U . . .
C6 C 1.04887(13) 0.1383(2) 0.44474(11) 0.0172(4) Uani 1 1 d . . . . .
H6 H 1.088819 0.197047 0.469881 0.021 Uiso 1 1 calc R U . . .
C7 C 0.98082(12) 0.4555(2) 0.35609(10) 0.0133(4) Uani 1 1 d . . . . .
C8 C 0.93894(13) 0.5720(2) 0.32969(11) 0.0171(4) Uani 1 1 d . . . . .
H8 H 0.890656 0.596223 0.341987 0.020 Uiso 1 1 calc R U . . .
C9 C 0.96825(15) 0.6521(2) 0.28546(12) 0.0233(5) Uani 1 1 d . . . . .
H9 H 0.939772 0.730895 0.267280 0.028 Uiso 1 1 calc R U . . .
C10 C 1.03880(15) 0.6174(3) 0.26782(12) 0.0271(5) Uani 1 1 d . . . . .
H10 H 1.059045 0.673300 0.238110 0.032 Uiso 1 1 calc R U . . .
C11 C 1.08009(14) 0.5015(3) 0.29328(12) 0.0265(5) Uani 1 1 d . . . . .
H11 H 1.128021 0.477315 0.280408 0.032 Uiso 1 1 calc R U . . .
C12 C 1.05138(13) 0.4207(2) 0.33764(11) 0.0197(5) Uani 1 1 d . . . . .
H12 H 1.079930 0.341616 0.355358 0.024 Uiso 1 1 calc R U . . .
C13 C 0.47178(12) 0.1941(2) 0.40795(10) 0.0148(4) Uani 1 1 d . . . . .
C14 C 0.52674(14) 0.0880(2) 0.41999(12) 0.0219(5) Uani 1 1 d . . . . .
H14 H 0.583070 0.105727 0.432758 0.026 Uiso 1 1 calc R U . . .
C15 C 0.49892(15) -0.0436(2) 0.41326(14) 0.0286(6) Uani 1 1 d . . . . .
H15 H 0.536369 -0.115917 0.420733 0.034 Uiso 1 1 calc R U . . .
C16 C 0.41672(16) -0.0699(2) 0.39568(13) 0.0279(5) Uani 1 1 d . . . . .
H16 H 0.397980 -0.160129 0.390910 0.033 Uiso 1 1 calc R U . . .
C17 C 0.36207(15) 0.0349(3) 0.38510(13) 0.0282(5) Uani 1 1 d . . . . .
H17 H 0.305770 0.016713 0.373679 0.034 Uiso 1 1 calc R U . . .
C18 C 0.38936(13) 0.1673(2) 0.39114(12) 0.0225(5) Uani 1 1 d . . . . .
H18 H 0.351691 0.239240 0.383789 0.027 Uiso 1 1 calc R U . . .
C19 C 0.45027(12) 0.4645(2) 0.34954(10) 0.0142(4) Uani 1 1 d . . . . .
C20 C 0.37412(12) 0.5142(2) 0.35117(11) 0.0188(4) Uani 1 1 d . . . . .
H20 H 0.352123 0.495119 0.388479 0.023 Uiso 1 1 calc R U . . .
C21 C 0.33081(14) 0.5913(2) 0.29834(13) 0.0248(5) Uani 1 1 d . . . . .
H21 H 0.279122 0.625107 0.299465 0.030 Uiso 1 1 calc R U . . .
C22 C 0.36277(15) 0.6193(3) 0.24386(12) 0.0267(5) Uani 1 1 d . . . . .
H22 H 0.332604 0.671250 0.207484 0.032 Uiso 1 1 calc R U . . .
C23 C 0.43837(15) 0.5718(3) 0.24219(12) 0.0271(5) Uani 1 1 d . . . . .
H23 H 0.460160 0.592099 0.204892 0.033 Uiso 1 1 calc R U . . .
C24 C 0.48259(13) 0.4946(2) 0.29490(11) 0.0201(5) Uani 1 1 d . . . . .
H24 H 0.534615 0.462439 0.293769 0.024 Uiso 1 1 calc R U . . .
C25 C 0.70168(13) 0.0791(2) 0.36520(12) 0.0183(4) Uani 1 1 d . . . . .
H25 H 0.682554 0.121395 0.322770 0.022 Uiso 1 1 calc R U . . .
C26 C 0.72803(16) -0.1230(2) 0.43130(12) 0.0288(6) Uani 1 1 d . . . . .
H26A H 0.687676 -0.188619 0.437549 0.043 Uiso 1 1 calc R U . . .
H26B H 0.738065 -0.058162 0.468363 0.043 Uiso 1 1 calc R U . . .
H26C H 0.778386 -0.169646 0.430686 0.043 Uiso 1 1 calc R U . . .
C27 C 0.6658(2) -0.1335(2) 0.30830(13) 0.0380(7) Uani 1 1 d . . . . .
H27A H 0.627004 -0.198453 0.317918 0.057 Uiso 0.5 1 calc R U P A 1
H27B H 0.709975 -0.181568 0.295590 0.057 Uiso 0.5 1 calc R U P A 1
H27C H 0.638731 -0.074889 0.271265 0.057 Uiso 0.5 1 calc R U P A 1
H27D H 0.614506 -0.173669 0.311472 0.057 Uiso 0.5 1 calc R U P B 2
H27E H 0.704266 -0.204845 0.305064 0.057 Uiso 0.5 1 calc R U P B 2
H27F H 0.656938 -0.076395 0.268236 0.057 Uiso 0.5 1 calc R U P B 2
C28 C 0.99851(12) 0.42290(19) 0.49895(10) 0.0126(4) Uani 1 1 d . . . . .
H28A H 0.971487 0.389944 0.533453 0.015 Uiso 1 1 calc R U . . .
H28B H 1.054295 0.387180 0.509995 0.015 Uiso 1 1 calc R U . . .
C29 C 0.49175(12) 0.4247(2) 0.49437(10) 0.0142(4) Uani 1 1 d . . . . .
H29A H 0.434923 0.406328 0.494898 0.017 Uiso 1 1 calc R U . . .
H29B H 0.526676 0.374346 0.532078 0.017 Uiso 1 1 calc R U . . .


_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 O2 2.3126(14) . ?
Gd1 O1 2.3138(14) . ?
Gd1 O12 2.3375(15) . ?
Gd1 O7 2.4385(15) . ?
Gd1 O5 2.4680(16) . ?
Gd1 O3 2.4730(17) . ?
Gd1 O10 2.5060(16) . ?
Gd1 O6 2.5249(15) . ?
Gd1 O9 2.5373(15) . ?
Gd1 N2 2.8884(18) . ?
Gd1 N1 2.9071(18) . ?
Gd1 N3 2.9590(18) . ?
P1 O1 1.5050(14) . ?
P1 C1 1.792(2) . ?
P1 C7 1.797(2) . ?
P1 C28 1.801(2) . ?
P2 O2 1.5025(14) . ?
P2 C19 1.799(2) . ?
P2 C13 1.799(2) . ?
P2 C29 1.803(2) . ?
O3 N1 1.267(2) . ?
O4 N1 1.218(2) . ?
O5 N1 1.274(2) . ?
O6 N2 1.267(2) . ?
O7 N2 1.283(2) . ?
O8 N2 1.221(2) . ?
O9 N3 1.263(2) . ?
O10 N3 1.271(2) . ?
O11 N3 1.217(2) . ?
O12 C25 1.249(3) . ?
N4 C25 1.315(3) . ?
N4 C27 1.455(3) . ?
N4 C26 1.455(3) . ?
C1 C6 1.394(3) . ?
C1 C2 1.398(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.390(3) . ?
C5 C6 1.386(3) . ?
C7 C12 1.392(3) . ?
C7 C8 1.401(3) . ?
C8 C9 1.389(3) . ?
C9 C10 1.383(4) . ?
C10 C11 1.386(4) . ?
C11 C12 1.390(3) . ?
C13 C18 1.391(3) . ?
C13 C14 1.394(3) . ?
C14 C15 1.389(3) . ?
C15 C16 1.387(3) . ?
C16 C17 1.382(4) . ?
C17 C18 1.393(3) . ?
C19 C24 1.397(3) . ?
C19 C20 1.399(3) . ?
C20 C21 1.386(3) . ?
C21 C22 1.386(4) . ?
C22 C23 1.383(3) . ?
C23 C24 1.390(3) . ?
C28 C28 1.536(4) 3_766 ?
C29 C29 1.533(4) 3_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 O1 149.26(5) . . ?
O2 Gd1 O12 83.97(5) . . ?
O1 Gd1 O12 85.41(5) . . ?
O2 Gd1 O7 88.11(5) . . ?
O1 Gd1 O7 75.85(5) . . ?
O12 Gd1 O7 127.65(5) . . ?
O2 Gd1 O5 127.47(5) . . ?
O1 Gd1 O5 77.70(5) . . ?
O12 Gd1 O5 77.61(6) . . ?
O7 Gd1 O5 140.94(5) . . ?
O2 Gd1 O3 77.07(5) . . ?
O1 Gd1 O3 128.86(5) . . ?
O12 Gd1 O3 79.33(6) . . ?
O7 Gd1 O3 148.01(6) . . ?
O5 Gd1 O3 51.46(5) . . ?
O2 Gd1 O10 75.69(5) . . ?
O1 Gd1 O10 124.18(5) . . ?
O12 Gd1 O10 147.70(5) . . ?
O7 Gd1 O10 77.06(6) . . ?
O5 Gd1 O10 95.05(6) . . ?
O3 Gd1 O10 71.89(6) . . ?
O2 Gd1 O6 76.02(5) . . ?
O1 Gd1 O6 73.44(5) . . ?
O12 Gd1 O6 76.22(5) . . ?
O7 Gd1 O6 51.73(5) . . ?
O5 Gd1 O6 142.18(5) . . ?
O3 Gd1 O6 145.16(6) . . ?
O10 Gd1 O6 121.32(6) . . ?
O2 Gd1 O9 125.36(5) . . ?
O1 Gd1 O9 75.78(5) . . ?
O12 Gd1 O9 146.51(5) . . ?
O7 Gd1 O9 74.47(6) . . ?
O5 Gd1 O9 71.50(6) . . ?
O3 Gd1 O9 91.10(6) . . ?
O10 Gd1 O9 50.20(5) . . ?
O6 Gd1 O9 122.64(5) . . ?
O2 Gd1 N2 84.42(5) . . ?
O1 Gd1 N2 69.58(5) . . ?
O12 Gd1 N2 101.49(5) . . ?
O7 Gd1 N2 26.16(5) . . ?
O5 Gd1 N2 147.20(5) . . ?
O3 Gd1 N2 161.31(5) . . ?
O10 Gd1 N2 101.20(6) . . ?
O6 Gd1 N2 25.96(5) . . ?
O9 Gd1 N2 97.59(6) . . ?
O2 Gd1 N1 102.19(5) . . ?
O1 Gd1 N1 103.33(5) . . ?
O12 Gd1 N1 76.84(5) . . ?
O7 Gd1 N1 154.74(5) . . ?
O5 Gd1 N1 25.80(5) . . ?
O3 Gd1 N1 25.66(5) . . ?
O10 Gd1 N1 83.17(6) . . ?
O6 Gd1 N1 153.03(5) . . ?
O9 Gd1 N1 80.82(6) . . ?
N2 Gd1 N1 172.89(5) . . ?
O2 Gd1 N3 100.81(5) . . ?
O1 Gd1 N3 100.41(5) . . ?
O12 Gd1 N3 156.42(5) . . ?
O7 Gd1 N3 75.82(5) . . ?
O5 Gd1 N3 81.32(5) . . ?
O3 Gd1 N3 79.31(6) . . ?
O10 Gd1 N3 25.19(5) . . ?
O6 Gd1 N3 127.36(5) . . ?
O9 Gd1 N3 25.10(5) . . ?
N2 Gd1 N3 101.95(5) . . ?
N1 Gd1 N3 79.58(5) . . ?
O1 P1 C1 111.67(9) . . ?
O1 P1 C7 109.96(9) . . ?
C1 P1 C7 109.27(9) . . ?
O1 P1 C28 111.53(9) . . ?
C1 P1 C28 107.41(9) . . ?
C7 P1 C28 106.85(9) . . ?
O2 P2 C19 110.68(9) . . ?
O2 P2 C13 111.06(9) . . ?
C19 P2 C13 109.20(10) . . ?
O2 P2 C29 112.40(9) . . ?
C19 P2 C29 107.71(10) . . ?
C13 P2 C29 105.59(10) . . ?
P1 O1 Gd1 153.46(9) . . ?
P2 O2 Gd1 166.43(9) . . ?
N1 O3 Gd1 96.68(12) . . ?
N1 O5 Gd1 96.72(12) . . ?
N2 O6 Gd1 93.26(11) . . ?
N2 O7 Gd1 96.90(11) . . ?
N3 O9 Gd1 96.46(11) . . ?
N3 O10 Gd1 97.76(12) . . ?
C25 O12 Gd1 138.18(15) . . ?
O4 N1 O3 122.54(19) . . ?
O4 N1 O5 122.34(19) . . ?
O3 N1 O5 115.12(17) . . ?
O4 N1 Gd1 178.59(16) . . ?
O3 N1 Gd1 57.66(10) . . ?
O5 N1 Gd1 57.47(10) . . ?
O8 N2 O6 122.52(19) . . ?
O8 N2 O7 121.08(19) . . ?
O6 N2 O7 116.40(17) . . ?
O8 N2 Gd1 168.29(15) . . ?
O6 N2 Gd1 60.78(10) . . ?
O7 N2 Gd1 56.94(10) . . ?
O11 N3 O9 122.56(17) . . ?
O11 N3 O10 122.26(17) . . ?
O9 N3 O10 115.17(17) . . ?
O11 N3 Gd1 175.44(15) . . ?
O9 N3 Gd1 58.43(10) . . ?
O10 N3 Gd1 57.05(10) . . ?
C25 N4 C27 121.9(2) . . ?
C25 N4 C26 120.53(19) . . ?
C27 N4 C26 117.60(18) . . ?
C6 C1 C2 119.81(19) . . ?
C6 C1 P1 122.76(16) . . ?
C2 C1 P1 117.44(15) . . ?
C3 C2 C1 119.8(2) . . ?
C4 C3 C2 120.1(2) . . ?
C3 C4 C5 120.2(2) . . ?
C6 C5 C4 120.1(2) . . ?
C5 C6 C1 120.0(2) . . ?
C12 C7 C8 119.7(2) . . ?
C12 C7 P1 121.55(16) . . ?
C8 C7 P1 118.60(16) . . ?
C9 C8 C7 119.8(2) . . ?
C10 C9 C8 120.2(2) . . ?
C9 C10 C11 120.3(2) . . ?
C10 C11 C12 120.0(2) . . ?
C11 C12 C7 120.0(2) . . ?
C18 C13 C14 119.7(2) . . ?
C18 C13 P2 121.32(17) . . ?
C14 C13 P2 118.95(16) . . ?
C15 C14 C13 119.8(2) . . ?
C16 C15 C14 120.3(2) . . ?
C17 C16 C15 120.0(2) . . ?
C16 C17 C18 120.1(2) . . ?
C13 C18 C17 120.0(2) . . ?
C24 C19 C20 119.62(19) . . ?
C24 C19 P2 118.25(16) . . ?
C20 C19 P2 122.13(16) . . ?
C21 C20 C19 120.0(2) . . ?
C20 C21 C22 120.1(2) . . ?
C23 C22 C21 120.3(2) . . ?
C22 C23 C24 120.2(2) . . ?
C23 C24 C19 119.8(2) . . ?
O12 C25 N4 123.7(2) . . ?
C28 C28 P1 112.02(19) 3_766 . ?
C29 C29 P2 113.50(19) 3_666 . ?

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.115



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol / ether'
_exptl_crystal_preparation       'Magnetic properties'
