# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_lyy-17
_database_code_depnum_ccdc_archive 'CCDC 2390163'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2024-10-11 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
_audit_creation_date             2023-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H46 La2 N12 O24 P2'
_chemical_formula_sum            'C40 H46 La2 N12 O24 P2'
_chemical_formula_weight         1418.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O P La'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0186(2)
_cell_length_b                   9.6388(2)
_cell_length_c                   17.5457(4)
_cell_angle_alpha                89.976(2)
_cell_angle_beta                 80.246(2)
_cell_angle_gamma                88.488(2)
_cell_volume                     1336.02(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12798
_cell_measurement_temperature    293
_cell_measurement_theta_max      74.0890
_cell_measurement_theta_min      5.1090
_shelx_estimated_absorpt_T_max   0.146
_shelx_estimated_absorpt_T_min   0.087
_exptl_absorpt_coefficient_mu    13.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15649
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.675
_diffrn_reflns_theta_min         4.589
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  21.00   0.50    1.00    --    0.00 -57.00-180.00  220
  2  ω    -13.00  89.00   0.50    1.00    --    0.00  19.00 -90.00  204
  3  ω    -89.00  15.00   0.50    1.00    --    0.00 -37.00  90.00  208
  4  ω    -15.00  89.00   0.50    1.00    --    0.00  37.00  60.00  208
  5  ω    -89.00  15.00   0.50    1.00    --    0.00 -37.00  60.00  208
  6  ω     28.00 111.00   0.50    1.00    --   94.00 -61.00 -60.00  166
  7  ω     89.00 123.00   0.50    1.00    --   94.00 -82.00-150.00   68
  8  ω     12.00  38.00   0.50    1.00    --   94.00 -45.00 150.00   52
  9  ω     92.00 118.00   0.50    1.00    --   94.00 -82.00 120.00   52
 10  ω     72.00 144.00   0.50    1.00    --   94.00  61.00  90.00  144
 11  ω     49.00  80.00   0.50    1.00    --   94.00 -82.00  30.00   62
 12  ω     85.00 113.00   0.50    1.00    --   94.00 -82.00  30.00   56
 13  ω     10.00 115.00   0.50    1.00    --   94.00 -61.00 150.00  210
 14  ω     90.00 124.00   0.50    1.00    --   94.00 -82.00   0.00   68
 15  ω      7.00 123.00   0.50    1.00    --   94.00 -82.00 -60.00  232
 16  ω      5.00 109.00   0.50    1.00    --   94.00 -15.00 -30.00  208
 17  ω     26.00 109.00   0.50    1.00    --   94.00 -15.00-150.00  166
 18  ω     35.00  72.00   0.50    1.00    --   94.00 -82.00  90.00   74
 19  ω     59.00 111.00   0.50    1.00    --   94.00 -45.00 150.00  104
 20  ω     25.00 118.00   0.50    1.00    --   94.00 -82.00 150.00  186
 21  ω      5.00 130.00   0.50    1.00    --   94.00   0.00 -90.00  250
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1896489000
_diffrn_orient_matrix_UB_12      0.0149521000
_diffrn_orient_matrix_UB_13      -0.0048887000
_diffrn_orient_matrix_UB_21      -0.0170892000
_diffrn_orient_matrix_UB_22      -0.1583082000
_diffrn_orient_matrix_UB_23      0.0085049000
_diffrn_orient_matrix_UB_31      -0.0420801000
_diffrn_orient_matrix_UB_32      0.0166924000
_diffrn_orient_matrix_UB_33      0.0885501000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5055
_reflns_number_total             5230
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.762
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0711P)²+0.0058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0961
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C19(H19A,H19B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C12(H12), C2(H2), C3(H3), C9(H9), C13(H13), C15(H15),
 C14(H14), C7(H7), C8(H8)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
La1 La 0.51782(2) 0.36382(2) 0.76414(2) 0.03098(9) Uani 1 1 d . . . . .
P1 P 0.45521(11) 0.29529(8) 0.55283(4) 0.03361(18) Uani 1 1 d . . . . .
O10 O 0.5098(4) 0.3123(3) 0.62816(14) 0.0449(6) Uani 1 1 d . . . . .
O12 O 0.2945(3) 0.2074(3) 0.55386(17) 0.0482(6) Uani 1 1 d . . . . .
O11 O 0.5951(3) 0.2117(3) 0.49849(14) 0.0444(6) Uani 1 1 d . . . . .
O1 O 0.8249(4) 0.4166(3) 0.70256(17) 0.0541(7) Uani 1 1 d . . . . .
O2 O 0.6462(4) 0.5759(3) 0.68062(17) 0.0501(7) Uani 1 1 d . . . . .
O7 O 0.3944(4) 0.1770(3) 0.86680(17) 0.0520(7) Uani 1 1 d . . . . .
O4 O 0.2723(4) 0.5317(4) 0.73604(19) 0.0646(8) Uani 1 1 d . . . . .
N4 N 0.7963(4) 0.5270(3) 0.66792(17) 0.0456(7) Uani 1 1 d . . . . .
N2 N 0.7257(3) 0.3123(3) 0.86818(15) 0.0330(5) Uani 1 1 d . . . . .
O8 O 0.3053(4) 0.1641(3) 0.75817(18) 0.0560(7) Uani 1 1 d . . . . .
O5 O 0.2274(4) 0.4423(3) 0.84863(17) 0.0562(7) Uani 1 1 d . . . . .
N1 N 0.7012(4) 0.1289(3) 0.75236(17) 0.0391(6) Uani 1 1 d . . . . .
O3 O 0.9061(5) 0.5840(4) 0.6232(2) 0.0768(10) Uani 1 1 d . . . . .
N3 N 0.5768(4) 0.5672(3) 0.85834(16) 0.0397(6) Uani 1 1 d . . . . .
O9 O 0.2338(5) 0.0086(4) 0.8458(3) 0.0892(13) Uani 1 1 d . . . . .
C6 C 0.7978(4) 0.1848(4) 0.87144(19) 0.0375(7) Uani 1 1 d . . . . .
C5 C 0.7925(4) 0.0876(3) 0.8063(2) 0.0361(7) Uani 1 1 d . . . . .
N6 N 0.3074(4) 0.1142(3) 0.8239(2) 0.0500(8) Uani 1 1 d . . . . .
N5 N 0.1801(4) 0.5262(4) 0.8016(2) 0.0533(8) Uani 1 1 d . . . . .
C16 C 0.4183(5) 0.4586(4) 0.5093(2) 0.0443(8) Uani 1 1 d . . . . .
H16A H 0.374044 0.442902 0.461933 0.053 Uiso 1 1 calc R U . . .
H16B H 0.333988 0.512441 0.544079 0.053 Uiso 1 1 calc R U . . .
C10 C 0.7378(4) 0.4051(3) 0.92391(18) 0.0346(6) Uani 1 1 d . . . . .
O6 O 0.0543(5) 0.5996(5) 0.8195(3) 0.0928(13) Uani 1 1 d . . . . .
C4 C 0.8783(5) -0.0395(4) 0.8010(2) 0.0462(8) Uani 1 1 d . . . . .
H4 H 0.941631 -0.065789 0.838584 0.055 Uiso 1 1 calc R U . . .
C1 C 0.6960(6) 0.0427(4) 0.6922(2) 0.0505(9) Uani 1 1 d . . . . .
H1 H 0.634962 0.071538 0.654217 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6630(4) 0.5468(4) 0.91679(18) 0.0347(6) Uani 1 1 d . . . . .
C12 C 0.6809(5) 0.6536(4) 0.9677(2) 0.0477(8) Uani 1 1 d . . . . .
H12 H 0.738639 0.637400 1.008691 0.057 Uiso 1 1 calc R U . . .
C2 C 0.7765(6) -0.0861(4) 0.6843(3) 0.0511(9) Uani 1 1 d . . . . .
H2 H 0.767792 -0.143362 0.642627 0.061 Uiso 1 1 calc R U . . .
C3 C 0.8693(5) -0.1275(4) 0.7393(3) 0.0493(9) Uani 1 1 d . . . . .
H3 H 0.925716 -0.213438 0.735335 0.059 Uiso 1 1 calc R U . . .
C9 C 0.8176(5) 0.3715(4) 0.9864(2) 0.0448(8) Uani 1 1 d . . . . .
H9 H 0.825295 0.437275 1.024304 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6124(6) 0.7842(4) 0.9573(2) 0.0511(10) Uani 1 1 d . . . . .
H13 H 0.624722 0.856629 0.990671 0.061 Uiso 1 1 calc R U . . .
C19 C 0.1282(5) 0.2482(5) 0.5974(3) 0.0547(10) Uani 1 1 d . . . . .
H19A H 0.126154 0.345699 0.611215 0.066 Uiso 1 1 calc R U . . .
H19B H 0.104624 0.194509 0.644618 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5108(5) 0.6939(4) 0.8494(2) 0.0476(8) Uani 1 1 d . . . . .
H15 H 0.451126 0.707864 0.808816 0.057 Uiso 1 1 calc R U . . .
C14 C 0.5265(6) 0.8050(4) 0.8971(2) 0.0504(9) Uani 1 1 d . . . . .
H14 H 0.479770 0.891791 0.888559 0.060 Uiso 1 1 calc R U . . .
C17 C 0.5729(7) 0.1628(6) 0.4225(3) 0.0634(12) Uani 1 1 d . . . . .
H17A H 0.502304 0.228619 0.399710 0.076 Uiso 1 1 calc R U . . .
H17B H 0.517258 0.074267 0.427260 0.076 Uiso 1 1 calc R U . . .
C7 C 0.8762(6) 0.1461(4) 0.9332(2) 0.0518(9) Uani 1 1 d . . . . .
H7 H 0.922644 0.057000 0.935232 0.062 Uiso 1 1 calc R U . . .
C20 C 0.0003(6) 0.2226(7) 0.5488(3) 0.0782(15) Uani 1 1 d . . . . .
H20A H 0.022857 0.277925 0.502850 0.117 Uiso 1 1 calc R U . . .
H20B H -0.109938 0.246975 0.576875 0.117 Uiso 1 1 calc R U . . .
H20C H 0.004376 0.126160 0.534742 0.117 Uiso 1 1 calc R U . . .
C8 C 0.8848(6) 0.2399(5) 0.9912(2) 0.0559(10) Uani 1 1 d . . . . .
H8 H 0.935504 0.214595 1.033286 0.067 Uiso 1 1 calc R U . . .
C18 C 0.7378(8) 0.1473(6) 0.3731(3) 0.0804(16) Uani 1 1 d . . . . .
H18A H 0.723781 0.111882 0.323493 0.121 Uiso 1 1 calc R U . . .
H18B H 0.808206 0.083878 0.396535 0.121 Uiso 1 1 calc R U . . .
H18C H 0.790182 0.235930 0.366654 0.121 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
La1 O10 2.449(2) . ?
La1 O1 2.580(3) . ?
La1 O2 2.643(3) . ?
La1 O7 2.637(3) . ?
La1 O4 2.626(3) . ?
La1 N4 3.036(3) . ?
La1 N2 2.710(3) . ?
La1 O8 2.618(3) . ?
La1 O5 2.633(3) . ?
La1 N1 2.656(3) . ?
La1 N3 2.667(3) . ?
La1 N6 3.058(3) . ?
P1 O10 1.471(2) . ?
P1 O12 1.559(3) . ?
P1 O11 1.551(2) . ?
P1 C16 1.790(4) . ?
O12 C19 1.464(5) . ?
O11 C17 1.455(5) . ?
O1 N4 1.260(4) . ?
O2 N4 1.264(5) . ?
O7 N6 1.274(5) . ?
O4 N5 1.259(5) . ?
N4 O3 1.218(4) . ?
N2 C6 1.349(4) . ?
N2 C10 1.343(4) . ?
O8 N6 1.251(5) . ?
O5 N5 1.252(5) . ?
N1 C5 1.345(4) . ?
N1 C1 1.350(5) . ?
N3 C11 1.342(4) . ?
N3 C15 1.337(5) . ?
O9 N6 1.219(4) . ?
C6 C5 1.486(5) . ?
C6 C7 1.388(5) . ?
C5 C4 1.384(5) . ?
N5 O6 1.213(5) . ?
C16 C16 1.539(8) 2_666 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C10 C11 1.490(5) . ?
C10 C9 1.394(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.388(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(5) . ?
C11 C12 1.389(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(6) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.373(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.466(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.382(5) . ?
C14 H14 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.458(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C8 H8 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
O10 La1 O1 79.52(10) . . ?
O10 La1 O2 72.04(9) . . ?
O10 La1 O7 117.10(9) . . ?
O10 La1 O4 78.13(10) . . ?
O10 La1 N4 72.90(9) . . ?
O10 La1 N2 137.98(9) . . ?
O10 La1 O8 71.51(10) . . ?
O10 La1 O5 115.82(10) . . ?
O10 La1 N1 81.89(9) . . ?
O10 La1 N3 142.29(9) . . ?
O10 La1 N6 93.80(10) . . ?
O1 La1 O2 48.63(9) . . ?
O1 La1 O7 131.37(9) . . ?
O1 La1 O4 118.75(10) . . ?
O1 La1 N4 24.23(9) . . ?
O1 La1 N2 70.56(9) . . ?
O1 La1 O8 137.03(10) . . ?
O1 La1 O5 150.12(11) . . ?
O1 La1 N1 71.18(9) . . ?
O1 La1 N3 80.70(10) . . ?
O1 La1 N6 138.90(9) . . ?
O2 La1 N4 24.49(9) . . ?
O2 La1 N2 106.14(9) . . ?
O2 La1 N1 117.07(9) . . ?
O2 La1 N3 70.76(9) . . ?
O2 La1 N6 163.42(10) . . ?
O7 La1 O2 170.82(9) . . ?
O7 La1 N4 155.14(10) . . ?
O7 La1 N2 68.08(9) . . ?
O7 La1 N1 67.13(10) . . ?
O7 La1 N3 100.05(9) . . ?
O7 La1 N6 24.45(9) . . ?
O4 La1 O2 70.28(10) . . ?
O4 La1 O7 109.57(10) . . ?
O4 La1 N4 94.52(10) . . ?
O4 La1 N2 142.35(10) . . ?
O4 La1 O5 47.85(10) . . ?
O4 La1 N1 155.16(11) . . ?
O4 La1 N3 83.81(11) . . ?
O4 La1 N6 98.90(10) . . ?
N4 La1 N6 158.77(10) . . ?
N2 La1 N4 89.21(9) . . ?
N2 La1 N6 90.12(9) . . ?
O8 La1 O2 139.67(9) . . ?
O8 La1 O7 48.31(9) . . ?
O8 La1 O4 85.86(11) . . ?
O8 La1 N4 143.52(9) . . ?
O8 La1 N2 112.34(9) . . ?
O8 La1 O5 72.66(11) . . ?
O8 La1 N1 73.84(10) . . ?
O8 La1 N3 140.03(10) . . ?
O8 La1 N6 23.90(9) . . ?
O5 La1 O2 109.23(9) . . ?
O5 La1 O7 66.73(10) . . ?
O5 La1 N4 131.90(9) . . ?
O5 La1 N2 104.53(9) . . ?
O5 La1 N1 133.64(9) . . ?
O5 La1 N3 71.84(10) . . ?
O5 La1 N6 68.59(10) . . ?
N1 La1 N4 93.55(9) . . ?
N1 La1 N2 61.14(9) . . ?
N1 La1 N3 120.96(9) . . ?
N1 La1 N6 67.73(9) . . ?
N3 La1 N4 75.89(9) . . ?
N3 La1 N2 60.81(8) . . ?
N3 La1 N6 121.74(10) . . ?
O10 P1 O12 115.36(16) . . ?
O10 P1 O11 108.55(15) . . ?
O10 P1 C16 112.01(17) . . ?
O12 P1 C16 107.67(17) . . ?
O11 P1 O12 103.52(15) . . ?
O11 P1 C16 109.30(17) . . ?
P1 O10 La1 163.81(18) . . ?
C19 O12 P1 123.1(3) . . ?
C17 O11 P1 122.6(3) . . ?
N4 O1 La1 98.6(2) . . ?
N4 O2 La1 95.5(2) . . ?
N6 O7 La1 96.6(2) . . ?
N5 O4 La1 97.9(2) . . ?
O1 N4 La1 57.16(18) . . ?
O1 N4 O2 116.9(3) . . ?
O2 N4 La1 60.06(18) . . ?
O3 N4 La1 173.5(3) . . ?
O3 N4 O1 122.3(4) . . ?
O3 N4 O2 120.8(4) . . ?
C6 N2 La1 119.7(2) . . ?
C10 N2 La1 120.5(2) . . ?
C10 N2 C6 119.1(3) . . ?
N6 O8 La1 98.1(2) . . ?
N5 O5 La1 97.7(2) . . ?
C5 N1 La1 122.8(2) . . ?
C5 N1 C1 118.0(3) . . ?
C1 N1 La1 119.2(2) . . ?
C11 N3 La1 122.9(2) . . ?
C15 N3 La1 118.7(2) . . ?
C15 N3 C11 118.4(3) . . ?
N2 C6 C5 117.9(3) . . ?
N2 C6 C7 121.2(3) . . ?
C7 C6 C5 120.9(3) . . ?
N1 C5 C6 117.0(3) . . ?
N1 C5 C4 121.4(3) . . ?
C4 C5 C6 121.6(3) . . ?
O7 N6 La1 58.95(18) . . ?
O8 N6 La1 57.97(19) . . ?
O8 N6 O7 116.8(3) . . ?
O9 N6 La1 175.3(3) . . ?
O9 N6 O7 120.8(4) . . ?
O9 N6 O8 122.3(4) . . ?
O4 N5 La1 58.12(18) . . ?
O5 N5 La1 58.38(18) . . ?
O5 N5 O4 116.3(3) . . ?
O6 N5 La1 174.0(4) . . ?
O6 N5 O4 122.5(4) . . ?
O6 N5 O5 121.2(4) . . ?
P1 C16 H16A 109.3 . . ?
P1 C16 H16B 109.3 . . ?
C16 C16 P1 111.5(3) 2_666 . ?
C16 C16 H16A 109.3 2_666 . ?
C16 C16 H16B 109.3 2_666 . ?
H16A C16 H16B 108.0 . . ?
N2 C10 C11 117.7(3) . . ?
N2 C10 C9 121.6(3) . . ?
C9 C10 C11 120.7(3) . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.7(4) . . ?
C3 C4 H4 120.1 . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.3(4) . . ?
C2 C1 H1 118.3 . . ?
N3 C11 C10 116.8(3) . . ?
N3 C11 C12 121.0(3) . . ?
C12 C11 C10 122.2(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.8 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.5 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
O12 C19 H19A 110.0 . . ?
O12 C19 H19B 110.0 . . ?
O12 C19 C20 108.3(4) . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
N3 C15 H15 118.2 . . ?
N3 C15 C14 123.5(4) . . ?
C14 C15 H15 118.3 . . ?
C13 C14 C15 118.3(4) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
O11 C17 H17A 109.8 . . ?
O11 C17 H17B 109.8 . . ?
O11 C17 C18 109.4(4) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
La1 O1 N4 O2 6.6(3) . . . . ?
La1 O1 N4 O3 -172.3(3) . . . . ?
La1 O2 N4 O1 -6.4(3) . . . . ?
La1 O2 N4 O3 172.5(3) . . . . ?
La1 O7 N6 O8 -3.7(4) . . . . ?
La1 O7 N6 O9 174.5(4) . . . . ?
La1 O4 N5 O5 -5.5(4) . . . . ?
La1 O4 N5 O6 172.9(4) . . . . ?
La1 N2 C6 C5 14.0(4) . . . . ?
La1 N2 C6 C7 -166.8(3) . . . . ?
La1 N2 C10 C11 -12.4(4) . . . . ?
La1 N2 C10 C9 167.7(3) . . . . ?
La1 O8 N6 O7 3.8(4) . . . . ?
La1 O8 N6 O9 -174.4(4) . . . . ?
La1 O5 N5 O4 5.4(4) . . . . ?
La1 O5 N5 O6 -173.0(4) . . . . ?
La1 N1 C5 C6 -4.4(4) . . . . ?
La1 N1 C5 C4 175.9(3) . . . . ?
La1 N1 C1 C2 -175.0(3) . . . . ?
La1 N3 C11 C10 4.6(4) . . . . ?
La1 N3 C11 C12 -175.5(3) . . . . ?
La1 N3 C15 C14 176.8(3) . . . . ?
P1 O12 C19 C20 137.3(4) . . . . ?
P1 O11 C17 C18 154.0(4) . . . . ?
O10 P1 O12 C19 62.6(4) . . . . ?
O10 P1 O11 C17 172.7(4) . . . . ?
O10 P1 C16 C16 63.5(4) . . . 2_666 ?
O12 P1 O10 La1 -53.7(6) . . . . ?
O12 P1 O11 C17 49.7(4) . . . . ?
O12 P1 C16 C16 -168.6(4) . . . 2_666 ?
O11 P1 O10 La1 -169.3(6) . . . . ?
O11 P1 O12 C19 -179.0(3) . . . . ?
O11 P1 C16 C16 -56.8(4) . . . 2_666 ?
N2 C6 C5 N1 -6.5(5) . . . . ?
N2 C6 C5 C4 173.2(3) . . . . ?
N2 C6 C7 C8 -1.7(6) . . . . ?
N2 C10 C11 N3 5.3(4) . . . . ?
N2 C10 C11 C12 -174.6(3) . . . . ?
N2 C10 C9 C8 -0.3(6) . . . . ?
N1 C5 C4 C3 -0.6(6) . . . . ?
N1 C1 C2 C3 -1.4(7) . . . . ?
N3 C11 C12 C13 -1.5(6) . . . . ?
N3 C15 C14 C13 -0.7(6) . . . . ?
C6 N2 C10 C11 177.5(3) . . . . ?
C6 N2 C10 C9 -2.3(5) . . . . ?
C6 C5 C4 C3 179.7(4) . . . . ?
C6 C7 C8 C9 -1.0(7) . . . . ?
C5 N1 C1 C2 1.3(6) . . . . ?
C5 C6 C7 C8 177.5(4) . . . . ?
C5 C4 C3 C2 0.5(6) . . . . ?
C16 P1 O10 La1 69.9(6) . . . . ?
C16 P1 O12 C19 -63.3(4) . . . . ?
C16 P1 O11 C17 -64.8(4) . . . . ?
C10 N2 C6 C5 -175.9(3) . . . . ?
C10 N2 C6 C7 3.3(5) . . . . ?
C10 C11 C12 C13 178.4(4) . . . . ?
C10 C9 C8 C7 2.0(7) . . . . ?
C1 N1 C5 C6 179.4(3) . . . . ?
C1 N1 C5 C4 -0.3(5) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C11 N3 C15 C14 0.0(6) . . . . ?
C11 C10 C9 C8 179.8(4) . . . . ?
C11 C12 C13 C14 0.7(6) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C9 C10 C11 N3 -174.8(3) . . . . ?
C9 C10 C11 C12 5.3(5) . . . . ?
C15 N3 C11 C10 -178.7(3) . . . . ?
C15 N3 C11 C12 1.2(5) . . . . ?
C7 C6 C5 N1 174.2(4) . . . . ?
C7 C6 C5 C4 -6.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.980
_oxdiff_exptl_absorpt_empirical_full_min 0.695
####################################################################### 
# 
# 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_lyy-18
_database_code_depnum_ccdc_archive 'CCDC 2390164'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2024-10-11 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
_audit_creation_date             2023-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H46 Ce2 N12 O24 P2'
_chemical_formula_sum            'C40 H46 Ce2 N12 O24 P2'
_chemical_formula_weight         1421.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Eu P '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.00960(10)
_cell_length_b                   9.62580(10)
_cell_length_c                   17.48010(10)
_cell_angle_alpha                89.8500(10)
_cell_angle_beta                 80.3770(10)
_cell_angle_gamma                88.5100(10)
_cell_volume                     1328.28(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12250
_cell_measurement_temperature    293
_cell_measurement_theta_max      74.3110
_cell_measurement_theta_min      5.2560
_shelx_estimated_absorpt_T_max   0.276
_shelx_estimated_absorpt_T_min   0.136
_exptl_absorpt_coefficient_mu    14.467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15579
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.486
_diffrn_reflns_theta_min         4.595
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  13.00   0.50    1.00    --    0.00 -19.00  60.00  204
  2  ω    -13.00  89.00   0.50    1.00    --    0.00  19.00 -30.00  204
  3  ω    -13.00  89.00   0.50    1.00    --    0.00  19.00   0.00  204
  4  ω    -89.00  21.00   0.50    1.00    --    0.00 -57.00   0.00  220
  5  ω    -13.00  89.00   0.50    1.00    --    0.00  19.00-180.00  204
  6  ω    140.00 180.00   0.50    1.00    --   94.00  30.00-120.00   80
  7  ω     56.00 106.00   0.50    1.00    --   94.00 -82.00-180.00  100
  8  ω     93.00 132.00   0.50    1.00    --   94.00  30.00-120.00   78
  9  ω     37.00 124.00   0.50    1.00    --   94.00 -82.00  60.00  174
 10  ω     11.00 100.00   0.50    1.00    --   94.00 -82.00 -90.00  178
 11  ω     17.00 111.00   0.50    1.00    --   94.00 -45.00  30.00  188
 12  ω     82.00 160.00   0.50    1.00    --   94.00  15.00-180.00  156
 13  ω     79.00 105.00   0.50    1.00    --   94.00 -82.00 120.00   52
 14  ω      7.00 109.00   0.50    1.00    --   94.00 -15.00 -90.00  204
 15  ω     50.00 116.00   0.50    1.00    --   94.00 -61.00  60.00  132
 16  ω     70.00 113.00   0.50    1.00    --   94.00 -77.00 -60.00   86
 17  ω     92.00 117.00   0.50    1.00    --   94.00 -82.00 -30.00   50
 18  ω     80.00 182.00   0.50    1.00    --   94.00  30.00-150.00  204
 19  ω      7.00 116.00   0.50    1.00    --   94.00 -61.00 -90.00  218
 20  ω      5.00  51.00   0.50    1.00    --   94.00 -77.00 -60.00   92
 21  ω     36.00  83.00   0.50    1.00    --   94.00 -82.00-150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0049241000
_diffrn_orient_matrix_UB_12      0.0322285000
_diffrn_orient_matrix_UB_13      0.0858402000
_diffrn_orient_matrix_UB_21      -0.1218849000
_diffrn_orient_matrix_UB_22      -0.1193772000
_diffrn_orient_matrix_UB_23      0.0253940000
_diffrn_orient_matrix_UB_31      0.1527465000
_diffrn_orient_matrix_UB_32      -0.1016934000
_diffrn_orient_matrix_UB_33      -0.0029025000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5033
_reflns_number_total             5208
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.346
_refine_diff_density_min         -1.618
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0910
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C19(H19A,H19B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C2(H2), C3(H3), C4(H4), C1(H1), C7(H7), C12(H12), C8(H8), C14(H14),
 C9(H9), C13(H13)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.47884(2) 0.63711(2) 0.23598(2) 0.03078(8) Uani 1 1 d . . . . .
P1 P 0.54303(10) 0.70490(8) 0.44654(4) 0.03340(17) Uani 1 1 d . . . . .
O11 O 0.4038(3) 0.7874(3) 0.50184(14) 0.0434(5) Uani 1 1 d . . . . .
O10 O 0.4869(3) 0.6884(3) 0.37107(14) 0.0447(5) Uani 1 1 d . . . . .
O12 O 0.7036(3) 0.7928(3) 0.44526(16) 0.0485(6) Uani 1 1 d . . . . .
O2 O 0.3526(4) 0.4260(3) 0.31964(16) 0.0503(6) Uani 1 1 d . . . . .
O7 O 0.6013(4) 0.8212(3) 0.13308(16) 0.0510(6) Uani 1 1 d . . . . .
N1 N 0.4232(4) 0.4335(3) 0.14304(16) 0.0388(6) Uani 1 1 d . . . . .
O5 O 0.7677(4) 0.5600(3) 0.15199(16) 0.0543(6) Uani 1 1 d . . . . .
O1 O 0.1750(3) 0.5850(3) 0.29696(17) 0.0529(6) Uani 1 1 d . . . . .
O8 O 0.6931(4) 0.8327(3) 0.24185(17) 0.0548(7) Uani 1 1 d . . . . .
N2 N 0.2736(3) 0.6880(3) 0.13201(15) 0.0321(5) Uani 1 1 d . . . . .
N3 N 0.2980(4) 0.8713(3) 0.24802(16) 0.0374(6) Uani 1 1 d . . . . .
O4 O 0.7224(4) 0.4730(3) 0.26582(18) 0.0612(7) Uani 1 1 d . . . . .
O3 O 0.0921(5) 0.4175(4) 0.3769(2) 0.0767(10) Uani 1 1 d . . . . .
N4 N 0.2034(4) 0.4746(3) 0.33222(17) 0.0455(7) Uani 1 1 d . . . . .
C11 C 0.2073(4) 0.9124(3) 0.19339(19) 0.0361(7) Uani 1 1 d . . . . .
N5 N 0.8155(4) 0.4776(4) 0.2000(2) 0.0522(8) Uani 1 1 d . . . . .
O9 O 0.7672(4) 0.9865(4) 0.1527(3) 0.0896(13) Uani 1 1 d . . . . .
C10 C 0.2022(4) 0.8145(4) 0.12817(19) 0.0365(6) Uani 1 1 d . . . . .
N6 N 0.6906(4) 0.8821(3) 0.1757(2) 0.0494(8) Uani 1 1 d . . . . .
O6 O 0.9411(4) 0.4031(4) 0.1830(3) 0.0897(12) Uani 1 1 d . . . . .
C5 C 0.3370(4) 0.4528(3) 0.08388(18) 0.0359(6) Uani 1 1 d . . . . .
C6 C 0.2627(4) 0.5943(3) 0.07599(18) 0.0347(6) Uani 1 1 d . . . . .
C15 C 0.3046(5) 0.9569(4) 0.3080(2) 0.0493(9) Uani 1 1 d . . . . .
H15 H 0.366251 0.928183 0.346076 0.059 Uiso 1 1 calc R U . . .
C2 C 0.4744(5) 0.1964(4) 0.1046(2) 0.0489(8) Uani 1 1 d . . . . .
H2 H 0.521278 0.109605 0.113435 0.059 Uiso 1 1 calc R U . . .
C3 C 0.3906(6) 0.2163(4) 0.0435(2) 0.0519(9) Uani 1 1 d . . . . .
H3 H 0.381114 0.143844 0.009529 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3202(5) 0.3454(4) 0.0329(2) 0.0460(8) Uani 1 1 d . . . . .
H4 H 0.261669 0.360735 -0.008188 0.055 Uiso 1 1 calc R U . . .
C1 C 0.4885(5) 0.3062(4) 0.1527(2) 0.0467(8) Uani 1 1 d . . . . .
H1 H 0.546287 0.291747 0.194061 0.056 Uiso 1 1 calc R U . . .
C7 C 0.1823(5) 0.6276(4) 0.0134(2) 0.0452(8) Uani 1 1 d . . . . .
H7 H 0.174289 0.561416 -0.024400 0.054 Uiso 1 1 calc R U . . .
C12 C 0.1220(5) 1.0396(4) 0.1987(2) 0.0461(8) Uani 1 1 d . . . . .
H12 H 0.058660 1.066028 0.160818 0.055 Uiso 1 1 calc R U . . .
C8 C 0.1152(5) 0.7589(5) 0.0079(2) 0.0555(10) Uani 1 1 d . . . . .
H8 H 0.064277 0.783611 -0.034381 0.067 Uiso 1 1 calc R U . . .
C16 C 0.5819(5) 0.5412(4) 0.4900(2) 0.0440(8) Uani 1 1 d . . . . .
H16A H 0.664549 0.487181 0.454420 0.053 Uiso 1 1 calc R U . . .
H16B H 0.628679 0.556726 0.536839 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2234(5) 1.0862(4) 0.3154(2) 0.0491(8) Uani 1 1 d . . . . .
H14 H 0.231805 1.143554 0.357253 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1240(5) 0.8534(4) 0.0656(2) 0.0518(9) Uani 1 1 d . . . . .
H9 H 0.078135 0.942688 0.063036 0.062 Uiso 1 1 calc R U . . .
C19 C 0.8698(5) 0.7521(5) 0.4020(2) 0.0529(9) Uani 1 1 d . . . . .
H19A H 0.893633 0.805687 0.354517 0.064 Uiso 1 1 calc R U . . .
H19B H 0.872075 0.654360 0.388375 0.064 Uiso 1 1 calc R U . . .
C13 C 0.1307(5) 1.1277(4) 0.2603(2) 0.0485(9) Uani 1 1 d . . . . .
H13 H 0.074452 1.213794 0.263999 0.058 Uiso 1 1 calc R U . . .
C17 C 0.4276(6) 0.8375(6) 0.5778(2) 0.0628(12) Uani 1 1 d . . . . .
H17A H 0.481540 0.926892 0.572355 0.075 Uiso 1 1 calc R U . . .
H17B H 0.500438 0.772815 0.600294 0.075 Uiso 1 1 calc R U . . .
C18 C 0.2637(8) 0.8513(6) 0.6284(3) 0.0803(15) Uani 1 1 d . . . . .
H18A H 0.189411 0.910312 0.604149 0.120 Uiso 1 1 calc R U . . .
H18B H 0.278547 0.891383 0.676939 0.120 Uiso 1 1 calc R U . . .
H18C H 0.215400 0.761301 0.637331 0.120 Uiso 1 1 calc R U . . .
C20 C 0.9978(6) 0.7784(7) 0.4515(3) 0.0795(15) Uani 1 1 d . . . . .
H20A H 1.108582 0.755796 0.423414 0.119 Uiso 1 1 calc R U . . .
H20B H 0.976073 0.721916 0.497280 0.119 Uiso 1 1 calc R U . . .
H20C H 0.991911 0.874717 0.466172 0.119 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 O10 2.426(2) . ?
Ce1 O2 2.624(3) . ?
Ce1 O7 2.612(3) . ?
Ce1 N1 2.643(3) . ?
Ce1 O5 2.616(3) . ?
Ce1 O1 2.551(3) . ?
Ce1 O8 2.594(3) . ?
Ce1 N2 2.683(3) . ?
Ce1 N3 2.637(3) . ?
Ce1 O4 2.598(3) . ?
Ce1 N4 3.011(3) . ?
Ce1 N6 3.024(3) . ?
P1 O11 1.551(2) . ?
P1 O10 1.473(2) . ?
P1 O12 1.555(3) . ?
P1 C16 1.790(4) . ?
O11 C17 1.457(4) . ?
O12 C19 1.461(5) . ?
O2 N4 1.256(4) . ?
O7 N6 1.270(4) . ?
N1 C5 1.346(4) . ?
N1 C1 1.341(4) . ?
O5 N5 1.252(4) . ?
O1 N4 1.262(4) . ?
O8 N6 1.252(4) . ?
N2 C10 1.338(4) . ?
N2 C6 1.349(4) . ?
N3 C11 1.346(4) . ?
N3 C15 1.344(4) . ?
O4 N5 1.263(5) . ?
O3 N4 1.223(4) . ?
C11 C10 1.488(5) . ?
C11 C12 1.382(5) . ?
N5 O6 1.216(4) . ?
O9 N6 1.223(4) . ?
C10 C9 1.394(5) . ?
C5 C6 1.487(5) . ?
C5 C4 1.391(5) . ?
C6 C7 1.392(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.385(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(6) . ?
C2 C1 1.372(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(6) . ?
C4 H4 0.9300 . ?
C1 H1 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.369(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(6) . ?
C16 C16 1.539(7) 2_666 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C13 1.364(6) . ?
C9 H9 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.475(6) . ?
C13 H13 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.458(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
O10 Ce1 O2 71.93(9) . . ?
O10 Ce1 O7 117.42(9) . . ?
O10 Ce1 N1 141.98(9) . . ?
O10 Ce1 O5 115.84(9) . . ?
O10 Ce1 O1 79.48(9) . . ?
O10 Ce1 O8 71.48(9) . . ?
O10 Ce1 N2 138.10(8) . . ?
O10 Ce1 N3 81.49(9) . . ?
O10 Ce1 O4 77.47(10) . . ?
O10 Ce1 N4 72.74(8) . . ?
O10 Ce1 N6 94.05(9) . . ?
O2 Ce1 N1 70.64(9) . . ?
O2 Ce1 N2 106.50(9) . . ?
O2 Ce1 N3 117.29(9) . . ?
O2 Ce1 N4 24.55(9) . . ?
O2 Ce1 N6 163.07(10) . . ?
O7 Ce1 O2 170.56(9) . . ?
O7 Ce1 N1 99.92(9) . . ?
O7 Ce1 O5 66.33(9) . . ?
O7 Ce1 N2 67.80(8) . . ?
O7 Ce1 N3 67.41(9) . . ?
O7 Ce1 N4 155.36(9) . . ?
O7 Ce1 N6 24.67(9) . . ?
N1 Ce1 N2 61.41(8) . . ?
N1 Ce1 N4 76.05(8) . . ?
N1 Ce1 N6 121.42(9) . . ?
O5 Ce1 O2 109.24(9) . . ?
O5 Ce1 N1 71.52(9) . . ?
O5 Ce1 N2 104.33(8) . . ?
O5 Ce1 N3 133.45(9) . . ?
O5 Ce1 N4 131.99(9) . . ?
O5 Ce1 N6 67.73(9) . . ?
O1 Ce1 O2 48.92(9) . . ?
O1 Ce1 O7 131.39(9) . . ?
O1 Ce1 N1 81.08(9) . . ?
O1 Ce1 O5 150.36(10) . . ?
O1 Ce1 O8 137.57(10) . . ?
O1 Ce1 N2 70.72(8) . . ?
O1 Ce1 N3 71.29(9) . . ?
O1 Ce1 O4 118.84(9) . . ?
O1 Ce1 N4 24.47(9) . . ?
O1 Ce1 N6 139.51(9) . . ?
O8 Ce1 O2 139.07(9) . . ?
O8 Ce1 O7 48.89(9) . . ?
O8 Ce1 N1 139.52(10) . . ?
O8 Ce1 O5 71.86(10) . . ?
O8 Ce1 N2 112.84(8) . . ?
O8 Ce1 N3 74.33(9) . . ?
O8 Ce1 O4 84.57(10) . . ?
O8 Ce1 N4 143.55(9) . . ?
O8 Ce1 N6 24.24(9) . . ?
N2 Ce1 N4 89.58(8) . . ?
N2 Ce1 N6 90.24(8) . . ?
N3 Ce1 N1 122.06(9) . . ?
N3 Ce1 N2 61.65(8) . . ?
N3 Ce1 N4 93.77(9) . . ?
N3 Ce1 N6 68.22(9) . . ?
O4 Ce1 O2 70.13(10) . . ?
O4 Ce1 O7 109.50(10) . . ?
O4 Ce1 N1 83.88(10) . . ?
O4 Ce1 O5 48.34(9) . . ?
O4 Ce1 N2 142.98(9) . . ?
O4 Ce1 N3 154.01(10) . . ?
O4 Ce1 N4 94.38(10) . . ?
O4 Ce1 N6 98.08(9) . . ?
N4 Ce1 N6 159.44(9) . . ?
O11 P1 O12 103.62(14) . . ?
O11 P1 C16 109.05(17) . . ?
O10 P1 O11 108.75(14) . . ?
O10 P1 O12 115.41(16) . . ?
O10 P1 C16 112.15(16) . . ?
O12 P1 C16 107.40(16) . . ?
C17 O11 P1 123.0(2) . . ?
P1 O10 Ce1 163.31(17) . . ?
C19 O12 P1 123.2(2) . . ?
N4 O2 Ce1 95.2(2) . . ?
N6 O7 Ce1 96.2(2) . . ?
C5 N1 Ce1 122.8(2) . . ?
C1 N1 Ce1 119.2(2) . . ?
C1 N1 C5 117.9(3) . . ?
N5 O5 Ce1 97.3(2) . . ?
N4 O1 Ce1 98.7(2) . . ?
N6 O8 Ce1 97.5(2) . . ?
C10 N2 Ce1 119.8(2) . . ?
C10 N2 C6 119.2(3) . . ?
C6 N2 Ce1 120.2(2) . . ?
C11 N3 Ce1 122.1(2) . . ?
C15 N3 Ce1 119.2(2) . . ?
C15 N3 C11 118.6(3) . . ?
N5 O4 Ce1 97.9(2) . . ?
O2 N4 Ce1 60.21(17) . . ?
O2 N4 O1 116.7(3) . . ?
O1 N4 Ce1 56.86(17) . . ?
O3 N4 Ce1 173.9(3) . . ?
O3 N4 O2 121.3(3) . . ?
O3 N4 O1 122.0(4) . . ?
N3 C11 C10 117.0(3) . . ?
N3 C11 C12 121.0(3) . . ?
C12 C11 C10 122.0(3) . . ?
O5 N5 O4 116.1(3) . . ?
O6 N5 O5 121.6(4) . . ?
O6 N5 O4 122.3(4) . . ?
N2 C10 C11 117.8(3) . . ?
N2 C10 C9 121.4(3) . . ?
C9 C10 C11 120.8(3) . . ?
O7 N6 Ce1 59.16(18) . . ?
O8 N6 Ce1 58.25(18) . . ?
O8 N6 O7 117.3(3) . . ?
O9 N6 Ce1 175.9(3) . . ?
O9 N6 O7 120.5(4) . . ?
O9 N6 O8 122.2(4) . . ?
N1 C5 C6 116.5(3) . . ?
N1 C5 C4 121.2(3) . . ?
C4 C5 C6 122.3(3) . . ?
N2 C6 C5 117.8(3) . . ?
N2 C6 C7 121.3(3) . . ?
C7 C6 C5 120.9(3) . . ?
N3 C15 H15 118.7 . . ?
N3 C15 C14 122.7(4) . . ?
C14 C15 H15 118.7 . . ?
C3 C2 H2 120.5 . . ?
C3 C2 C1 119.0(4) . . ?
C1 C2 H2 120.5 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
N1 C1 C2 123.3(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
P1 C16 H16A 109.4 . . ?
P1 C16 H16B 109.4 . . ?
C16 C16 P1 111.4(3) 2_666 . ?
C16 C16 H16A 109.4 2_666 . ?
C16 C16 H16B 109.4 2_666 . ?
H16A C16 H16B 108.0 . . ?
C15 C14 H14 120.6 . . ?
C13 C14 C15 118.8(4) . . ?
C13 C14 H14 120.6 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.5(4) . . ?
C8 C9 H9 120.3 . . ?
O12 C19 H19A 110.1 . . ?
O12 C19 H19B 110.1 . . ?
O12 C19 C20 108.1(4) . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13 120.6 . . ?
O11 C17 H17A 109.8 . . ?
O11 C17 H17B 109.8 . . ?
O11 C17 C18 109.6(4) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
Ce1 O2 N4 O1 6.5(3) . . . . ?
Ce1 O2 N4 O3 -173.1(3) . . . . ?
Ce1 O7 N6 O8 3.2(4) . . . . ?
Ce1 O7 N6 O9 -175.3(3) . . . . ?
Ce1 N1 C5 C6 -4.1(4) . . . . ?
Ce1 N1 C5 C4 175.5(2) . . . . ?
Ce1 N1 C1 C2 -176.2(3) . . . . ?
Ce1 O5 N5 O4 -5.2(4) . . . . ?
Ce1 O5 N5 O6 172.3(4) . . . . ?
Ce1 O1 N4 O2 -6.7(3) . . . . ?
Ce1 O1 N4 O3 172.9(3) . . . . ?
Ce1 O8 N6 O7 -3.2(4) . . . . ?
Ce1 O8 N6 O9 175.2(4) . . . . ?
Ce1 N2 C10 C11 -13.9(4) . . . . ?
Ce1 N2 C10 C9 166.7(3) . . . . ?
Ce1 N2 C6 C5 12.8(4) . . . . ?
Ce1 N2 C6 C7 -168.2(2) . . . . ?
Ce1 N3 C11 C10 4.6(4) . . . . ?
Ce1 N3 C11 C12 -176.0(3) . . . . ?
Ce1 N3 C15 C14 175.2(3) . . . . ?
Ce1 O4 N5 O5 5.2(4) . . . . ?
Ce1 O4 N5 O6 -172.2(4) . . . . ?
P1 O11 C17 C18 -154.0(4) . . . . ?
P1 O12 C19 C20 -137.2(4) . . . . ?
O11 P1 O10 Ce1 170.1(5) . . . . ?
O11 P1 O12 C19 178.0(3) . . . . ?
O11 P1 C16 C16 56.1(4) . . . 2_666 ?
O10 P1 O11 C17 -171.8(3) . . . . ?
O10 P1 O12 C19 -63.3(3) . . . . ?
O10 P1 C16 C16 -64.4(4) . . . 2_666 ?
O12 P1 O11 C17 -48.6(4) . . . . ?
O12 P1 O10 Ce1 54.2(6) . . . . ?
O12 P1 C16 C16 167.7(3) . . . 2_666 ?
N1 C5 C6 N2 -5.9(4) . . . . ?
N1 C5 C6 C7 175.1(3) . . . . ?
N1 C5 C4 C3 1.0(5) . . . . ?
N2 C10 C9 C8 2.1(6) . . . . ?
N2 C6 C7 C8 1.0(5) . . . . ?
N3 C11 C10 N2 6.3(4) . . . . ?
N3 C11 C10 C9 -174.3(3) . . . . ?
N3 C11 C12 C13 0.8(5) . . . . ?
N3 C15 C14 C13 1.0(6) . . . . ?
C11 N3 C15 C14 -0.7(6) . . . . ?
C11 C10 C9 C8 -177.3(4) . . . . ?
C11 C12 C13 C14 -0.5(6) . . . . ?
C10 N2 C6 C5 -177.4(3) . . . . ?
C10 N2 C6 C7 1.6(5) . . . . ?
C10 C11 C12 C13 -179.8(3) . . . . ?
C5 N1 C1 C2 1.3(6) . . . . ?
C5 C6 C7 C8 180.0(3) . . . . ?
C6 N2 C10 C11 176.3(3) . . . . ?
C6 N2 C10 C9 -3.1(5) . . . . ?
C6 C5 C4 C3 -179.5(3) . . . . ?
C6 C7 C8 C9 -2.0(6) . . . . ?
C15 N3 C11 C10 -179.6(3) . . . . ?
C15 N3 C11 C12 -0.2(5) . . . . ?
C15 C14 C13 C12 -0.3(6) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C2 C1 N1 0.2(6) . . . . ?
C4 C5 C6 N2 174.5(3) . . . . ?
C4 C5 C6 C7 -4.5(5) . . . . ?
C1 N1 C5 C6 178.6(3) . . . . ?
C1 N1 C5 C4 -1.8(5) . . . . ?
C1 C2 C3 C4 -1.2(6) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
C12 C11 C10 N2 -173.1(3) . . . . ?
C12 C11 C10 C9 6.3(5) . . . . ?
C16 P1 O11 C17 65.6(4) . . . . ?
C16 P1 O10 Ce1 -69.2(6) . . . . ?
C16 P1 O12 C19 62.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.150
_oxdiff_exptl_absorpt_empirical_full_min 0.661
####################################################################### 
# 
# 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_220602d
_database_code_depnum_ccdc_archive 'CCDC 2390172'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2024-10-11 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H48 Eu2 N18 O24 P2'
_chemical_formula_weight         1602.88

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'
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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6148(11)
_cell_length_b                   11.6122(13)
_cell_length_c                   14.1943(15)
_cell_angle_alpha                100.363(3)
_cell_angle_beta                 95.237(2)
_cell_angle_gamma                95.108(2)
_cell_volume                     1543.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2379
_cell_measurement_theta_min      2.936
_cell_measurement_theta_max      27.668

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             798
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7378
_exptl_absorpt_correction_T_max  0.8814
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7857
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5367
_reflns_number_gt                4091
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1232P)²+1.7853P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5367
_refine_ls_number_parameters     433
_refine_ls_number_restraints     306
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2113
_refine_ls_wR_factor_gt          0.1993
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.051
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.31508(6) 0.29301(5) 0.69140(4) 0.0355(2) Uani 1 1 d . . .
N1 N 0.2580(9) 0.2434(7) 0.5060(6) 0.0351(19) Uani 1 1 d . . .
N2 N 0.1102(10) 0.2534(9) 0.3668(7) 0.049(2) Uani 1 1 d . . .
N3 N 0.3243(10) 0.1653(8) 0.3530(6) 0.043(2) Uani 1 1 d . . .
N4 N 0.0838(9) 0.3605(8) 0.6184(6) 0.038(2) Uani 1 1 d . . .
N5 N 0.5066(10) 0.1982(8) 0.5907(6) 0.041(2) Uani 1 1 d . . .
N6 N 0.2556(16) 0.1047(15) 0.1487(13) 0.092(4) Uani 0.740(13) 1 d PDU A 1
N6' N 0.294(5) 0.142(3) 0.153(4) 0.092(4) Uani 0.260(13) 1 d PD A 2
N7 N 0.4485(10) 0.1456(10) 0.8182(8) 0.049(2) Uani 1 1 d . . .
N8 N 0.4998(11) 0.4984(9) 0.6596(7) 0.050(2) Uani 1 1 d . . .
N9 N 0.0804(11) 0.1264(10) 0.7203(8) 0.054(3) Uani 1 1 d . . .
O1 O 0.2853(8) 0.4471(7) 0.8199(6) 0.051(2) Uani 1 1 d . . .
O2 O 0.2214(10) 0.5672(9) 0.9656(6) 0.072(3) Uani 1 1 d . . .
O3 O 0.3701(11) 0.6671(9) 0.8568(8) 0.074(3) Uani 1 1 d . . .
O4 O 0.4666(10) 0.2564(8) 0.8327(6) 0.060(2) Uani 1 1 d . . .
O5 O 0.3768(10) 0.0942(8) 0.7415(7) 0.057(2) Uani 1 1 d . . .
O6 O 0.5013(13) 0.0929(10) 0.8768(8) 0.089(3) Uani 1 1 d . . .
O7 O 0.5431(8) 0.4367(7) 0.7197(7) 0.053(2) Uani 1 1 d . . .
O8 O 0.3754(9) 0.4684(8) 0.6199(6) 0.055(2) Uani 1 1 d . . .
O9 O 0.5741(11) 0.5832(9) 0.6435(9) 0.081(3) Uani 1 1 d . . .
O10 O 0.1314(9) 0.2149(8) 0.7825(6) 0.054(2) Uani 1 1 d . . .
O11 O 0.1246(9) 0.1177(7) 0.6359(6) 0.052(2) Uani 1 1 d . . .
O12 O -0.0100(12) 0.0536(11) 0.7349(9) 0.092(4) Uani 1 1 d . . .
P1 P 0.3397(3) 0.5511(3) 0.8961(2) 0.0487(8) Uani 1 1 d . . .
C1 C 0.5018(13) 0.5441(12) 0.9644(9) 0.057(3) Uani 1 1 d . . .
H1A H 0.5704 0.5227 0.9201 0.069 Uiso 1 1 calc R . .
H1B H 0.5342 0.6222 1.0012 0.069 Uiso 1 1 calc R . .
C2 C 0.1435(11) 0.2719(9) 0.4627(8) 0.038(2) Uani 1 1 d . . .
C3 C 0.2050(13) 0.2027(11) 0.3143(9) 0.052(3) Uani 1 1 d . A .
C4 C 0.3497(11) 0.1930(9) 0.4477(7) 0.034(2) Uani 1 1 d . . .
C5 C 0.0403(11) 0.3313(9) 0.5232(7) 0.034(2) Uani 1 1 d . . .
C6 C -0.0864(11) 0.3571(10) 0.4832(8) 0.041(3) Uani 1 1 d . . .
H6 H -0.1125 0.3357 0.4172 0.049 Uiso 1 1 calc R . .
C7 C -0.1750(13) 0.4159(11) 0.5432(10) 0.052(3) Uani 1 1 d . . .
H7 H -0.2626 0.4319 0.5185 0.063 Uiso 1 1 calc R . .
C8 C -0.1298(12) 0.4497(11) 0.6398(10) 0.048(3) Uani 1 1 d . . .
H8 H -0.1847 0.4920 0.6812 0.057 Uiso 1 1 calc R . .
C9 C -0.0001(12) 0.4194(10) 0.6748(9) 0.045(3) Uani 1 1 d . . .
H9 H 0.0290 0.4414 0.7404 0.054 Uiso 1 1 calc R . .
C10 C 0.4832(11) 0.1659(9) 0.4927(8) 0.039(2) Uani 1 1 d . . .
C11 C 0.5822(13) 0.1120(10) 0.4380(9) 0.049(3) Uani 1 1 d . . .
H11 H 0.5638 0.0908 0.3713 0.059 Uiso 1 1 calc R . .
C12 C 0.7065(13) 0.0910(11) 0.4838(11) 0.057(3) Uani 1 1 d . . .
H12 H 0.7737 0.0552 0.4491 0.068 Uiso 1 1 calc R . .
C13 C 0.7296(12) 0.1242(11) 0.5830(11) 0.058(3) Uani 1 1 d . . .
H13 H 0.8127 0.1099 0.6156 0.070 Uiso 1 1 calc R . .
C14 C 0.6310(12) 0.1779(11) 0.6333(10) 0.052(3) Uani 1 1 d . . .
H14 H 0.6504 0.2015 0.6997 0.063 Uiso 1 1 calc R . .
C15 C 0.1927(13) 0.1900(12) 0.2072(9) 0.079(3) Uani 1 1 d DU . .
C16 C 0.1236(17) 0.2790(15) 0.1766(11) 0.079(3) Uani 0.740(13) 1 d PDU A 1
H16 H 0.0833 0.3339 0.2189 0.095 Uiso 0.740(13) 1 calc PR A 1
C17 C 0.119(2) 0.2808(19) 0.0795(10) 0.088(3) Uani 0.740(13) 1 d PDU A 1
H17 H 0.0731 0.3393 0.0565 0.106 Uiso 0.740(13) 1 calc PR A 1
C18 C 0.1769(19) 0.2013(18) 0.0140(14) 0.090(3) Uani 0.740(13) 1 d PDU A 1
H18 H 0.1725 0.2051 -0.0511 0.108 Uiso 0.740(13) 1 calc PR A 1
C19 C 0.242(2) 0.115(2) 0.0518(15) 0.090(3) Uani 0.740(13) 1 d PDU A 1
H19 H 0.2809 0.0601 0.0089 0.108 Uiso 0.740(13) 1 calc PR A 1
C16' C 0.057(2) 0.187(4) 0.163(3) 0.079(3) Uani 0.260(13) 1 d PDU A 2
H16' H -0.0136 0.2176 0.1965 0.095 Uiso 0.260(13) 1 calc PR A 2
C17' C 0.031(6) 0.135(5) 0.066(3) 0.088(3) Uani 0.260(13) 1 d PDU A 2
H17' H -0.0592 0.1321 0.0344 0.106 Uiso 0.260(13) 1 calc PR A 2
C18' C 0.135(5) 0.088(5) 0.013(4) 0.090(3) Uani 0.260(13) 1 d PDU A 2
H18' H 0.1126 0.0544 -0.0514 0.108 Uiso 0.260(13) 1 calc PR A 2
C19' C 0.272(6) 0.090(5) 0.056(4) 0.090(3) Uani 0.260(13) 1 d PDU A 2
H19' H 0.3423 0.0587 0.0219 0.108 Uiso 0.260(13) 1 calc PR A 2
C20 C 0.2226(19) 0.6776(17) 1.0367(12) 0.093(5) Uani 1 1 d U . .
H20A H 0.1761 0.7353 1.0074 0.111 Uiso 1 1 calc R . .
H20B H 0.3183 0.7103 1.0605 0.111 Uiso 1 1 calc R . .
C21 C 0.146(2) 0.646(2) 1.1168(13) 0.120(7) Uani 1 1 d U . .
H21A H 0.0972 0.5682 1.0969 0.180 Uiso 1 1 calc R . .
H21B H 0.0796 0.7014 1.1328 0.180 Uiso 1 1 calc R . .
H21C H 0.2119 0.6477 1.1722 0.180 Uiso 1 1 calc R . .
C22 C 0.268(2) 0.7045(16) 0.7845(14) 0.099(5) Uani 1 1 d U . .
H22A H 0.2916 0.6761 0.7200 0.119 Uiso 1 1 calc R . .
H22B H 0.1739 0.6704 0.7894 0.119 Uiso 1 1 calc R . .
C23 C 0.273(3) 0.8258(18) 0.8013(17) 0.135(8) Uani 1 1 d U . .
H23A H 0.3430 0.8589 0.8544 0.203 Uiso 1 1 calc R . .
H23B H 0.1833 0.8487 0.8163 0.203 Uiso 1 1 calc R . .
H23C H 0.2976 0.8542 0.7447 0.203 Uiso 1 1 calc R . .


_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 2.371(7) . ?
Eu1 O8 2.481(9) . ?
Eu1 O10 2.483(8) . ?
Eu1 O4 2.492(8) . ?
Eu1 O11 2.572(8) . ?
Eu1 N1 2.586(9) . ?
Eu1 O7 2.588(8) . ?
Eu1 N4 2.610(9) . ?
Eu1 N5 2.631(9) . ?
Eu1 O5 2.635(8) . ?
N1 C2 1.310(14) . ?
N1 C4 1.362(13) . ?
N2 C3 1.339(15) . ?
N2 C2 1.343(14) . ?
N3 C4 1.319(14) . ?
N3 C3 1.366(15) . ?
N4 C9 1.334(14) . ?
N4 C5 1.351(13) . ?
N5 C14 1.349(15) . ?
N5 C10 1.366(14) . ?
N6 C15 1.392(9) . ?
N6 C19 1.399(9) . ?
N6' C15 1.391(10) . ?
N6' C19' 1.393(10) . ?
N7 O6 1.220(13) . ?
N7 O5 1.253(13) . ?
N7 O4 1.260(13) . ?
N8 O9 1.232(13) . ?
N8 O8 1.265(13) . ?
N8 O7 1.273(12) . ?
N9 O12 1.216(13) . ?
N9 O10 1.257(14) . ?
N9 O11 1.297(13) . ?
O1 P1 1.489(8) . ?
O2 C20 1.481(18) . ?
O2 P1 1.574(9) . ?
O3 C22 1.500(19) . ?
O3 P1 1.563(10) . ?
P1 C1 1.776(13) . ?
C1 C1 1.56(3) 2_667 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C5 1.504(14) . ?
C3 C15 1.494(17) . ?
C4 C10 1.466(15) . ?
C5 C6 1.377(15) . ?
C6 C7 1.394(17) . ?
C6 H6 0.9300 . ?
C7 C8 1.374(18) . ?
C7 H7 0.9300 . ?
C8 C9 1.397(16) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.403(15) . ?
C11 C12 1.371(18) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(19) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(17) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.389(9) . ?
C15 C16' 1.391(10) . ?
C16 C17 1.379(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C16' C17' 1.390(10) . ?
C16' H16' 0.9300 . ?
C17' C18' 1.391(10) . ?
C17' H17' 0.9300 . ?
C18' C19' 1.392(10) . ?
C18' H18' 0.9300 . ?
C19' H19' 0.9300 . ?
C20 C21 1.49(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.38(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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 O8 79.0(3) . . ?
O1 Eu1 O10 73.1(3) . . ?
O8 Eu1 O10 139.5(3) . . ?
O1 Eu1 O4 74.9(3) . . ?
O8 Eu1 O4 119.9(3) . . ?
O10 Eu1 O4 80.4(3) . . ?
O1 Eu1 O11 120.7(3) . . ?
O8 Eu1 O11 131.0(3) . . ?
O10 Eu1 O11 50.9(3) . . ?
O4 Eu1 O11 108.9(3) . . ?
O1 Eu1 N1 137.8(3) . . ?
O8 Eu1 N1 69.4(3) . . ?
O10 Eu1 N1 114.9(3) . . ?
O4 Eu1 N1 145.7(3) . . ?
O11 Eu1 N1 67.6(3) . . ?
O1 Eu1 O7 73.4(3) . . ?
O8 Eu1 O7 50.1(3) . . ?
O10 Eu1 O7 140.3(3) . . ?
O4 Eu1 O7 70.7(3) . . ?
O11 Eu1 O7 165.7(3) . . ?
N1 Eu1 O7 104.2(3) . . ?
O1 Eu1 N4 81.2(3) . . ?
O8 Eu1 N4 71.2(3) . . ?
O10 Eu1 N4 76.0(3) . . ?
O4 Eu1 N4 150.3(3) . . ?
O11 Eu1 N4 68.9(3) . . ?
N1 Eu1 N4 62.7(3) . . ?
O7 Eu1 N4 118.9(3) . . ?
O1 Eu1 N5 142.5(3) . . ?
O8 Eu1 N5 85.0(3) . . ?
O10 Eu1 N5 134.2(3) . . ?
O4 Eu1 N5 84.4(3) . . ?
O11 Eu1 N5 95.4(3) . . ?
N1 Eu1 N5 62.6(3) . . ?
O7 Eu1 N5 70.3(3) . . ?
N4 Eu1 N5 125.0(3) . . ?
O1 Eu1 O5 115.7(3) . . ?
O8 Eu1 O5 151.2(3) . . ?
O10 Eu1 O5 69.0(3) . . ?
O4 Eu1 O5 49.3(3) . . ?
O11 Eu1 O5 64.9(3) . . ?
N1 Eu1 O5 105.2(3) . . ?
O7 Eu1 O5 108.0(3) . . ?
N4 Eu1 O5 133.0(3) . . ?
N5 Eu1 O5 68.3(3) . . ?
C2 N1 C4 116.2(9) . . ?
C2 N1 Eu1 121.9(7) . . ?
C4 N1 Eu1 121.8(7) . . ?
C3 N2 C2 115.3(10) . . ?
C4 N3 C3 115.5(10) . . ?
C9 N4 C5 117.4(9) . . ?
C9 N4 Eu1 121.1(7) . . ?
C5 N4 Eu1 121.5(6) . . ?
C14 N5 C10 117.1(10) . . ?
C14 N5 Eu1 121.7(8) . . ?
C10 N5 Eu1 121.2(7) . . ?
C15 N6 C19 113(2) . . ?
C15 N6' C19' 125(5) . . ?
O6 N7 O5 122.8(12) . . ?
O6 N7 O4 120.0(11) . . ?
O5 N7 O4 117.1(10) . . ?
O9 N8 O8 122.7(11) . . ?
O9 N8 O7 121.6(11) . . ?
O8 N8 O7 115.7(10) . . ?
O12 N9 O10 123.3(12) . . ?
O12 N9 O11 120.0(12) . . ?
O10 N9 O11 116.6(10) . . ?
P1 O1 Eu1 152.4(5) . . ?
C20 O2 P1 120.8(10) . . ?
C22 O3 P1 122.1(11) . . ?
N7 O4 Eu1 100.0(7) . . ?
N7 O5 Eu1 93.2(7) . . ?
N8 O7 Eu1 94.4(6) . . ?
N8 O8 Eu1 99.8(7) . . ?
N9 O10 Eu1 98.6(6) . . ?
N9 O11 Eu1 93.3(7) . . ?
O1 P1 O3 113.8(6) . . ?
O1 P1 O2 105.5(5) . . ?
O3 P1 O2 109.1(6) . . ?
O1 P1 C1 117.2(6) . . ?
O3 P1 C1 101.8(6) . . ?
O2 P1 C1 109.3(6) . . ?
C1 C1 P1 115.7(11) 2_667 . ?
C1 C1 H1A 108.4 2_667 . ?
P1 C1 H1A 108.4 . . ?
C1 C1 H1B 108.4 2_667 . ?
P1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
N1 C2 N2 125.0(10) . . ?
N1 C2 C5 118.7(10) . . ?
N2 C2 C5 116.3(10) . . ?
N2 C3 N3 123.9(11) . . ?
N2 C3 C15 121.9(11) . . ?
N3 C3 C15 114.2(10) . . ?
N3 C4 N1 123.7(10) . . ?
N3 C4 C10 118.0(9) . . ?
N1 C4 C10 118.2(9) . . ?
N4 C5 C6 123.1(10) . . ?
N4 C5 C2 114.9(9) . . ?
C6 C5 C2 122.0(10) . . ?
C5 C6 C7 119.0(11) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 118.5(11) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C7 C8 C9 119.0(11) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
N4 C9 C8 123.0(11) . . ?
N4 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
N5 C10 C11 122.0(10) . . ?
N5 C10 C4 116.1(9) . . ?
C11 C10 C4 121.8(10) . . ?
C12 C11 C10 119.2(12) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 118.4(11) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 120.4(12) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
N5 C14 C13 122.8(12) . . ?
N5 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C16 C15 C16' 50.0(18) . . ?
C16 C15 N6' 119(2) . . ?
C16' C15 N6' 119(3) . . ?
C16 C15 N6 125.7(16) . . ?
C16' C15 N6 106(2) . . ?
N6' C15 N6 22(2) . . ?
C16 C15 C3 111.5(11) . . ?
C16' C15 C3 115(2) . . ?
N6' C15 C3 122(3) . . ?
N6 C15 C3 122.5(14) . . ?
C17 C16 C15 115.6(17) . . ?
C17 C16 H16 122.2 . . ?
C15 C16 H16 122.2 . . ?
C16 C17 C18 124(2) . . ?
C16 C17 H17 117.9 . . ?
C18 C17 H17 117.9 . . ?
C17 C18 C19 116(2) . . ?
C17 C18 H18 122.2 . . ?
C19 C18 H18 122.2 . . ?
C18 C19 N6 126(2) . . ?
C18 C19 H19 117.1 . . ?
N6 C19 H19 117.1 . . ?
C17' C16' C15 118(4) . . ?
C17' C16' H16' 121.2 . . ?
C15 C16' H16' 121.2 . . ?
C16' C17' C18' 122(5) . . ?
C16' C17' H17' 118.9 . . ?
C18' C17' H17' 118.9 . . ?
C17' C18' C19' 122(6) . . ?
C17' C18' H18' 119.2 . . ?
C19' C18' H18' 119.2 . . ?
C18' C19' N6' 115(6) . . ?
C18' C19' H19' 122.6 . . ?
N6' C19' H19' 122.6 . . ?
O2 C20 C21 106.4(16) . . ?
O2 C20 H20A 110.5 . . ?
C21 C20 H20A 110.5 . . ?
O2 C20 H20B 110.5 . . ?
C21 C20 H20B 110.5 . . ?
H20A C20 H20B 108.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 O3 109.9(17) . . ?
C23 C22 H22A 109.7 . . ?
O3 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
O3 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
O1 Eu1 N1 C2 -35.6(10) . . . . ?
O8 Eu1 N1 C2 -79.8(8) . . . . ?
O10 Eu1 N1 C2 56.4(8) . . . . ?
O4 Eu1 N1 C2 166.9(7) . . . . ?
O11 Eu1 N1 C2 75.9(8) . . . . ?
O7 Eu1 N1 C2 -116.5(8) . . . . ?
N4 Eu1 N1 C2 -1.0(7) . . . . ?
N5 Eu1 N1 C2 -175.0(9) . . . . ?
O5 Eu1 N1 C2 129.9(8) . . . . ?
O1 Eu1 N1 C4 140.1(7) . . . . ?
O8 Eu1 N1 C4 95.9(8) . . . . ?
O10 Eu1 N1 C4 -127.9(7) . . . . ?
O4 Eu1 N1 C4 -17.4(10) . . . . ?
O11 Eu1 N1 C4 -108.4(8) . . . . ?
O7 Eu1 N1 C4 59.2(8) . . . . ?
N4 Eu1 N1 C4 174.7(8) . . . . ?
N5 Eu1 N1 C4 0.7(7) . . . . ?
O5 Eu1 N1 C4 -54.4(8) . . . . ?
O1 Eu1 N4 C9 -21.9(8) . . . . ?
O8 Eu1 N4 C9 -103.2(9) . . . . ?
O10 Eu1 N4 C9 52.8(8) . . . . ?
O4 Eu1 N4 C9 14.6(12) . . . . ?
O11 Eu1 N4 C9 105.9(9) . . . . ?
N1 Eu1 N4 C9 -179.2(9) . . . . ?
O7 Eu1 N4 C9 -87.4(9) . . . . ?
N5 Eu1 N4 C9 -172.6(8) . . . . ?
O5 Eu1 N4 C9 95.3(9) . . . . ?
O1 Eu1 N4 C5 162.1(8) . . . . ?
O8 Eu1 N4 C5 80.8(8) . . . . ?
O10 Eu1 N4 C5 -123.2(8) . . . . ?
O4 Eu1 N4 C5 -161.5(7) . . . . ?
O11 Eu1 N4 C5 -70.2(8) . . . . ?
N1 Eu1 N4 C5 4.8(7) . . . . ?
O7 Eu1 N4 C5 96.6(8) . . . . ?
N5 Eu1 N4 C5 11.4(9) . . . . ?
O5 Eu1 N4 C5 -80.8(8) . . . . ?
O1 Eu1 N5 C14 44.8(11) . . . . ?
O8 Eu1 N5 C14 109.4(9) . . . . ?
O10 Eu1 N5 C14 -82.1(10) . . . . ?
O4 Eu1 N5 C14 -11.3(9) . . . . ?
O11 Eu1 N5 C14 -119.8(9) . . . . ?
N1 Eu1 N5 C14 178.8(10) . . . . ?
O7 Eu1 N5 C14 60.2(9) . . . . ?
N4 Eu1 N5 C14 172.2(8) . . . . ?
O5 Eu1 N5 C14 -59.6(9) . . . . ?
O1 Eu1 N5 C10 -136.1(8) . . . . ?
O8 Eu1 N5 C10 -71.5(8) . . . . ?
O10 Eu1 N5 C10 97.0(8) . . . . ?
O4 Eu1 N5 C10 167.8(8) . . . . ?
O11 Eu1 N5 C10 59.3(8) . . . . ?
N1 Eu1 N5 C10 -2.1(7) . . . . ?
O7 Eu1 N5 C10 -120.7(8) . . . . ?
N4 Eu1 N5 C10 -8.7(9) . . . . ?
O5 Eu1 N5 C10 119.5(8) . . . . ?
O8 Eu1 O1 P1 -65.5(12) . . . . ?
O10 Eu1 O1 P1 144.2(12) . . . . ?
O4 Eu1 O1 P1 59.9(11) . . . . ?
O11 Eu1 O1 P1 163.1(11) . . . . ?
N1 Eu1 O1 P1 -107.2(11) . . . . ?
O7 Eu1 O1 P1 -14.1(11) . . . . ?
N4 Eu1 O1 P1 -137.8(12) . . . . ?
N5 Eu1 O1 P1 1.0(14) . . . . ?
O5 Eu1 O1 P1 88.4(12) . . . . ?
O6 N7 O4 Eu1 -175.9(10) . . . . ?
O5 N7 O4 Eu1 5.0(11) . . . . ?
O1 Eu1 O4 N7 142.7(7) . . . . ?
O8 Eu1 O4 N7 -149.9(6) . . . . ?
O10 Eu1 O4 N7 67.7(7) . . . . ?
O11 Eu1 O4 N7 24.9(8) . . . . ?
N1 Eu1 O4 N7 -52.8(10) . . . . ?
O7 Eu1 O4 N7 -139.9(8) . . . . ?
N4 Eu1 O4 N7 105.3(8) . . . . ?
N5 Eu1 O4 N7 -68.9(7) . . . . ?
O5 Eu1 O4 N7 -2.8(6) . . . . ?
O6 N7 O5 Eu1 176.3(11) . . . . ?
O4 N7 O5 Eu1 -4.7(10) . . . . ?
O1 Eu1 O5 N7 -34.6(7) . . . . ?
O8 Eu1 O5 N7 81.3(8) . . . . ?
O10 Eu1 O5 N7 -92.6(7) . . . . ?
O4 Eu1 O5 N7 2.8(6) . . . . ?
O11 Eu1 O5 N7 -148.1(7) . . . . ?
N1 Eu1 O5 N7 156.2(6) . . . . ?
O7 Eu1 O5 N7 45.2(7) . . . . ?
N4 Eu1 O5 N7 -137.2(6) . . . . ?
N5 Eu1 O5 N7 104.5(7) . . . . ?
O9 N8 O7 Eu1 -179.0(10) . . . . ?
O8 N8 O7 Eu1 2.6(10) . . . . ?
O1 Eu1 O7 N8 -90.9(6) . . . . ?
O8 Eu1 O7 N8 -1.6(6) . . . . ?
O10 Eu1 O7 N8 -124.6(7) . . . . ?
O4 Eu1 O7 N8 -170.3(7) . . . . ?
O11 Eu1 O7 N8 98.8(12) . . . . ?
N1 Eu1 O7 N8 45.2(7) . . . . ?
N4 Eu1 O7 N8 -21.2(7) . . . . ?
N5 Eu1 O7 N8 98.7(7) . . . . ?
O5 Eu1 O7 N8 156.8(6) . . . . ?
O9 N8 O8 Eu1 178.8(10) . . . . ?
O7 N8 O8 Eu1 -2.7(10) . . . . ?
O1 Eu1 O8 N8 79.1(7) . . . . ?
O10 Eu1 O8 N8 126.0(7) . . . . ?
O4 Eu1 O8 N8 13.8(8) . . . . ?
O11 Eu1 O8 N8 -159.6(6) . . . . ?
N1 Eu1 O8 N8 -129.4(7) . . . . ?
O7 Eu1 O8 N8 1.6(6) . . . . ?
N4 Eu1 O8 N8 163.5(7) . . . . ?
N5 Eu1 O8 N8 -66.8(7) . . . . ?
O5 Eu1 O8 N8 -45.2(10) . . . . ?
O12 N9 O10 Eu1 174.9(11) . . . . ?
O11 N9 O10 Eu1 -8.0(11) . . . . ?
O1 Eu1 O10 N9 163.6(8) . . . . ?
O8 Eu1 O10 N9 115.1(7) . . . . ?
O4 Eu1 O10 N9 -119.4(7) . . . . ?
O11 Eu1 O10 N9 4.7(6) . . . . ?
N1 Eu1 O10 N9 28.2(8) . . . . ?
O7 Eu1 O10 N9 -162.7(6) . . . . ?
N4 Eu1 O10 N9 78.7(7) . . . . ?
N5 Eu1 O10 N9 -47.0(9) . . . . ?
O5 Eu1 O10 N9 -69.4(7) . . . . ?
O12 N9 O11 Eu1 -175.1(11) . . . . ?
O10 N9 O11 Eu1 7.7(10) . . . . ?
O1 Eu1 O11 N9 -28.1(7) . . . . ?
O8 Eu1 O11 N9 -130.8(6) . . . . ?
O10 Eu1 O11 N9 -4.5(6) . . . . ?
O4 Eu1 O11 N9 55.1(7) . . . . ?
N1 Eu1 O11 N9 -161.4(7) . . . . ?
O7 Eu1 O11 N9 141.0(10) . . . . ?
N4 Eu1 O11 N9 -93.3(6) . . . . ?
N5 Eu1 O11 N9 141.1(6) . . . . ?
O5 Eu1 O11 N9 78.1(6) . . . . ?
Eu1 O1 P1 O3 77.0(12) . . . . ?
Eu1 O1 P1 O2 -163.4(11) . . . . ?
Eu1 O1 P1 C1 -41.5(14) . . . . ?
C22 O3 P1 O1 45.8(13) . . . . ?
C22 O3 P1 O2 -71.7(13) . . . . ?
C22 O3 P1 C1 172.8(12) . . . . ?
C20 O2 P1 O1 -165.4(11) . . . . ?
C20 O2 P1 O3 -42.8(12) . . . . ?
C20 O2 P1 C1 67.8(13) . . . . ?
O1 P1 C1 C1 -70.0(14) . . . 2_667 ?
O3 P1 C1 C1 165.2(13) . . . 2_667 ?
O2 P1 C1 C1 49.9(15) . . . 2_667 ?
C4 N1 C2 N2 1.1(16) . . . . ?
Eu1 N1 C2 N2 177.0(8) . . . . ?
C4 N1 C2 C5 -178.2(9) . . . . ?
Eu1 N1 C2 C5 -2.2(13) . . . . ?
C3 N2 C2 N1 -0.6(17) . . . . ?
C3 N2 C2 C5 178.6(10) . . . . ?
C2 N2 C3 N3 3.6(18) . . . . ?
C2 N2 C3 C15 -172.1(11) . . . . ?
C4 N3 C3 N2 -6.8(17) . . . . ?
C4 N3 C3 C15 169.2(10) . . . . ?
C3 N3 C4 N1 7.3(15) . . . . ?
C3 N3 C4 C10 -173.9(9) . . . . ?
C2 N1 C4 N3 -4.7(15) . . . . ?
Eu1 N1 C4 N3 179.4(7) . . . . ?
C2 N1 C4 C10 176.4(9) . . . . ?
Eu1 N1 C4 C10 0.5(12) . . . . ?
C9 N4 C5 C6 -1.6(15) . . . . ?
Eu1 N4 C5 C6 174.6(8) . . . . ?
C9 N4 C5 C2 176.2(9) . . . . ?
Eu1 N4 C5 C2 -7.6(12) . . . . ?
N1 C2 C5 N4 6.4(14) . . . . ?
N2 C2 C5 N4 -172.9(9) . . . . ?
N1 C2 C5 C6 -175.8(10) . . . . ?
N2 C2 C5 C6 4.9(15) . . . . ?
N4 C5 C6 C7 -0.1(16) . . . . ?
C2 C5 C6 C7 -177.8(10) . . . . ?
C5 C6 C7 C8 2.3(17) . . . . ?
C6 C7 C8 C9 -2.8(18) . . . . ?
C5 N4 C9 C8 1.1(17) . . . . ?
Eu1 N4 C9 C8 -175.1(8) . . . . ?
C7 C8 C9 N4 1.1(18) . . . . ?
C14 N5 C10 C11 1.1(16) . . . . ?
Eu1 N5 C10 C11 -178.1(8) . . . . ?
C14 N5 C10 C4 -177.7(10) . . . . ?
Eu1 N5 C10 C4 3.1(12) . . . . ?
N3 C4 C10 N5 178.7(9) . . . . ?
N1 C4 C10 N5 -2.4(14) . . . . ?
N3 C4 C10 C11 -0.1(15) . . . . ?
N1 C4 C10 C11 178.8(10) . . . . ?
N5 C10 C11 C12 0.0(18) . . . . ?
C4 C10 C11 C12 178.7(11) . . . . ?
C10 C11 C12 C13 -0.2(19) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C10 N5 C14 C13 -2.0(18) . . . . ?
Eu1 N5 C14 C13 177.1(10) . . . . ?
C12 C13 C14 N5 2(2) . . . . ?
C19' N6' C15 C16 -58(2) . . . . ?
C19' N6' C15 C16' 0.0(6) . . . . ?
C19' N6' C15 N6 58(7) . . . . ?
C19' N6' C15 C3 156.4(19) . . . . ?
C19 N6 C15 C16 -0.4(5) . . . . ?
C19 N6 C15 C16' 51.1(18) . . . . ?
C19 N6 C15 N6' -79(8) . . . . ?
C19 N6 C15 C3 -174.2(14) . . . . ?
N2 C3 C15 C16 28.9(16) . . . . ?
N3 C3 C15 C16 -147.2(10) . . . . ?
N2 C3 C15 C16' -26(2) . . . . ?
N3 C3 C15 C16' 158(2) . . . . ?
N2 C3 C15 N6' 177(2) . . . . ?
N3 C3 C15 N6' 1(3) . . . . ?
N2 C3 C15 N6 -156.5(11) . . . . ?
N3 C3 C15 N6 27.4(16) . . . . ?
C16' C15 C16 C17 -80(3) . . . . ?
N6' C15 C16 C17 25(3) . . . . ?
N6 C15 C16 C17 -0.1(6) . . . . ?
C3 C15 C16 C17 174.3(13) . . . . ?
C15 C16 C17 C18 0.0(13) . . . . ?
C16 C17 C18 C19 0.5(17) . . . . ?
C17 C18 C19 N6 -1.1(17) . . . . ?
C15 N6 C19 C18 1.0(13) . . . . ?
C16 C15 C16' C17' 104(2) . . . . ?
N6' C15 C16' C17' 0.0(6) . . . . ?
N6 C15 C16' C17' -20(2) . . . . ?
C3 C15 C16' C17' -158.0(18) . . . . ?
C15 C16' C17' C18' 0.1(13) . . . . ?
C16' C17' C18' C19' 0.0(18) . . . . ?
C17' C18' C19' N6' -0.1(16) . . . . ?
C15 N6' C19' C18' 0.1(12) . . . . ?
P1 O2 C20 C21 -153.9(12) . . . . ?
P1 O3 C22 C23 146.0(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         2.344
_refine_diff_density_min         -2.521
_refine_diff_density_rms         0.207
####################################################################### 
# 
# 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_lyy_23
_database_code_depnum_ccdc_archive 'CCDC 2390169'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2024-10-11 deposited with the CCDC.	2025-05-19 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         ?
_chemical_formula_sum            'C44 H52 Gd2 N14 O24 P2'
_chemical_formula_weight         1537.43

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

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

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

_cell_length_a                   9.376(5)
_cell_length_b                   10.503(4)
_cell_length_c                   16.422(7)
_cell_angle_alpha                73.044(13)
_cell_angle_beta                 74.889(14)
_cell_angle_gamma                73.212(14)
_cell_volume                     1453.2(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    12798
_cell_measurement_theta_min      5.1090
_cell_measurement_theta_max      74.0890

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.409
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3732
_exptl_absorpt_correction_T_max  0.5661
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19486
_diffrn_reflns_av_unetI/netI     0.1099
_diffrn_reflns_av_R_equivalents  0.1293
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.083
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5095
_reflns_number_gt                4206
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] 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         5095
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1144
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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 0.32643(4) 0.32300(3) 0.29175(2) 0.01626(12) Uani 1 1 d . . . . .
P002 P 0.2913(2) 0.58662(16) 0.08308(10) 0.0189(4) Uani 1 1 d . . . . .
O10 O 0.2757(5) 0.4802(4) 0.1648(3) 0.0247(11) Uani 1 1 d . . . . .
O5 O 0.2833(6) 0.5383(4) 0.3362(3) 0.0284(12) Uani 1 1 d . . . . .
O12 O 0.2674(6) 0.7335(5) 0.0960(3) 0.0299(12) Uani 1 1 d . . . . .
O4 O 0.4985(5) 0.4986(5) 0.2488(3) 0.0280(12) Uani 1 1 d . . . . .
O11 O 0.1722(6) 0.5857(4) 0.0330(3) 0.0254(11) Uani 1 1 d . . . . .
O1 O 0.5555(5) 0.2554(4) 0.1840(3) 0.0259(12) Uani 1 1 d . . . . .
O7 O 0.1942(6) 0.1271(4) 0.3518(3) 0.0272(11) Uani 1 1 d . . . . .
O2 O 0.4967(6) 0.0823(4) 0.2833(3) 0.0278(12) Uani 1 1 d . . . . .
N2 N 0.2303(6) 0.2800(5) 0.4551(3) 0.0163(12) Uani 1 1 d . . . . .
O8 O 0.2274(6) 0.2085(5) 0.2134(3) 0.0289(12) Uani 1 1 d . . . . .
N5 N 0.4079(7) 0.5747(6) 0.2947(4) 0.0263(14) Uani 1 1 d . . . . .
N1 N 0.5265(6) 0.2433(5) 0.3871(3) 0.0166(12) Uani 1 1 d . . . . .
N3 N 0.0434(6) 0.4111(5) 0.3397(3) 0.0198(12) Uani 1 1 d . . . . .
N4 N 0.5893(7) 0.1279(6) 0.2163(4) 0.0280(14) Uani 1 1 d . . . . .
N6 N 0.1848(7) 0.1162(6) 0.2788(4) 0.0305(15) Uani 1 1 d . . . . .
O6 O 0.4314(7) 0.6782(5) 0.3025(4) 0.0443(15) Uani 1 1 d . . . . .
O9 O 0.1357(8) 0.0268(6) 0.2719(4) 0.0585(18) Uani 1 1 d . . . . .
O3 O 0.7059(7) 0.0523(5) 0.1876(4) 0.0523(18) Uani 1 1 d . . . . .
C6 C 0.3244(7) 0.2083(6) 0.5107(4) 0.0189(14) Uani 1 1 d . . . . .
C16 C 0.4765(8) 0.5656(6) 0.0171(4) 0.0236(15) Uani 1 1 d . . . . .
H16A H 0.479368 0.644177 -0.031795 0.028 Uiso 1 1 calc R U . . .
H16B H 0.549251 0.562342 0.050625 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7477(8) 0.1212(7) 0.4873(5) 0.0290(17) Uani 1 1 d . . . . .
H3 H 0.822363 0.077121 0.520426 0.035 Uiso 1 1 calc R U . . .
C12 C -0.1722(8) 0.4476(7) 0.4536(4) 0.0237(15) Uani 1 1 d . . . . .
H12 H -0.213053 0.435080 0.512685 0.028 Uiso 1 1 calc R U . . .
C5 C 0.4889(7) 0.1945(6) 0.4736(4) 0.0184(14) Uani 1 1 d . . . . .
C11 C -0.0218(7) 0.3911(6) 0.4249(4) 0.0176(14) Uani 1 1 d . . . . .
C1 C 0.6740(8) 0.2345(7) 0.3520(5) 0.0258(16) Uani 1 1 d . . . . .
H1 H 0.701096 0.271359 0.292927 0.031 Uiso 1 1 calc R U . . .
C15 C -0.0475(8) 0.4844(6) 0.2824(4) 0.0220(15) Uani 1 1 d . . . . .
H15 H -0.004535 0.496525 0.223692 0.026 Uiso 1 1 calc R U . . .
C10 C 0.0796(7) 0.3049(6) 0.4862(4) 0.0170(14) Uani 1 1 d . . . . .
C19 C 0.1297(9) 0.7983(7) 0.1495(6) 0.042(2) Uani 1 1 d . . . . .
H19A H 0.048249 0.754243 0.156171 0.050 Uiso 1 1 calc R U . . .
H19B H 0.148601 0.787965 0.206698 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5980(8) 0.1346(7) 0.5253(4) 0.0252(16) Uani 1 1 d . . . . .
H4 H 0.569260 0.104192 0.585033 0.030 Uiso 1 1 calc R U . . .
C7 C 0.2712(8) 0.1541(6) 0.5967(4) 0.0250(16) Uani 1 1 d . . . . .
H7 H 0.339182 0.104515 0.633400 0.030 Uiso 1 1 calc R U . . .
C13 C -0.2618(8) 0.5238(7) 0.3927(5) 0.0258(16) Uani 1 1 d . . . . .
H13 H -0.363833 0.562529 0.410394 0.031 Uiso 1 1 calc R U . . .
C14 C -0.1970(8) 0.5417(6) 0.3046(5) 0.0231(15) Uani 1 1 d . . . . .
H14 H -0.254612 0.591395 0.262465 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1186(8) 0.1733(7) 0.6281(4) 0.0277(17) Uani 1 1 d . . . . .
H8 H 0.081889 0.135280 0.685847 0.033 Uiso 1 1 calc R U . . .
C2 C 0.7873(8) 0.1733(7) 0.3996(5) 0.0287(17) Uani 1 1 d . . . . .
H2 H 0.888746 0.167326 0.372924 0.034 Uiso 1 1 calc R U . . .
C17 C 0.1214(9) 0.6968(7) -0.0388(4) 0.0291(17) Uani 1 1 d . . . . .
H17A H 0.195961 0.752136 -0.063961 0.035 Uiso 1 1 calc R U . . .
H17B H 0.025966 0.754977 -0.017682 0.035 Uiso 1 1 calc R U . . .
C20 C 0.0854(11) 0.9431(8) 0.1084(6) 0.051(3) Uani 1 1 d . . . . .
H20A H 0.073129 0.952918 0.050447 0.077 Uiso 1 1 calc R U . . .
H20B H 0.162653 0.987800 0.106361 0.077 Uiso 1 1 calc R U . . .
H20C H -0.008762 0.983827 0.141200 0.077 Uiso 1 1 calc R U . . .
C18 C 0.1017(12) 0.6363(9) -0.1058(5) 0.052(3) Uani 1 1 d . . . . .
H18A H 0.199289 0.591519 -0.133306 0.078 Uiso 1 1 calc R U . . .
H18B H 0.053378 0.707579 -0.148565 0.078 Uiso 1 1 calc R U . . .
H18C H 0.039913 0.571045 -0.078722 0.078 Uiso 1 1 calc R U . . .
C9 C 0.0189(8) 0.2501(6) 0.5731(4) 0.0223(15) Uani 1 1 d . . . . .
H9 H -0.085524 0.264968 0.593164 0.027 Uiso 1 1 calc R U . . .
C015 C 0.5104(15) -0.0881(13) 0.1213(9) 0.093(4) Uani 1 1 d . . . . .
H01A H 0.515755 0.005093 0.094019 0.139 Uiso 1 1 calc R U . . .
H01B H 0.477434 -0.097993 0.182793 0.139 Uiso 1 1 calc R U . . .
H01C H 0.439415 -0.112129 0.098808 0.139 Uiso 1 1 calc R U . . .
C016 C 0.6567(17) -0.1760(14) 0.1037(9) 0.085(4) Uani 1 1 d . . . . .
N017 N 0.7781(16) -0.2333(14) 0.1011(9) 0.149(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O10 2.314(4) . ?
Gd1 O5 2.468(5) . ?
Gd1 O1 2.474(4) . ?
Gd1 O8 2.476(5) . ?
Gd1 O7 2.529(5) . ?
Gd1 N3 2.537(6) . ?
Gd1 N2 2.546(5) . ?
Gd1 N1 2.556(5) . ?
Gd1 O2 2.592(5) . ?
Gd1 O4 2.621(5) . ?
Gd1 N6 2.935(7) . ?
Gd1 N4 2.963(6) . ?
P002 O10 1.479(4) . ?
P002 O11 1.553(5) . ?
P002 O12 1.563(5) . ?
P002 C16 1.782(7) . ?
O5 N5 1.290(8) . ?
O12 C19 1.467(8) . ?
O4 N5 1.247(7) . ?
O11 C17 1.465(7) . ?
O1 N4 1.266(7) . ?
O7 N6 1.266(8) . ?
O2 N4 1.276(7) . ?
N2 C10 1.347(8) . ?
N2 C6 1.348(8) . ?
O8 N6 1.282(7) . ?
N5 O6 1.218(8) . ?
N1 C1 1.340(9) . ?
N1 C5 1.350(8) . ?
N3 C15 1.349(8) . ?
N3 C11 1.354(8) . ?
N4 O3 1.223(7) . ?
N6 O9 1.202(8) . ?
C6 C7 1.376(9) . ?
C6 C5 1.484(9) . ?
C16 C16 1.542(13) 2_665 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C3 C4 1.364(10) . ?
C3 C2 1.375(10) . ?
C3 H3 0.9300 . ?
C12 C11 1.377(9) . ?
C12 C13 1.390(10) . ?
C12 H12 0.9300 . ?
C5 C4 1.391(9) . ?
C11 C10 1.486(9) . ?
C1 C2 1.378(10) . ?
C1 H1 0.9300 . ?
C15 C14 1.354(9) . ?
C15 H15 0.9300 . ?
C10 C9 1.407(9) . ?
C19 C20 1.457(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C4 H4 0.9300 . ?
C7 C8 1.365(10) . ?
C7 H7 0.9300 . ?
C13 C14 1.394(10) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C8 C9 1.385(10) . ?
C8 H8 0.9300 . ?
C2 H2 0.9300 . ?
C17 C18 1.493(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C9 H9 0.9300 . ?
C015 C016 1.427(17) . ?
C015 H01A 0.9600 . ?
C015 H01B 0.9600 . ?
C015 H01C 0.9600 . ?
C016 N017 1.120(17) . ?

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
O10 Gd1 O5 79.84(17) . . ?
O10 Gd1 O1 77.39(15) . . ?
O5 Gd1 O1 119.48(16) . . ?
O10 Gd1 O8 73.41(17) . . ?
O5 Gd1 O8 143.19(16) . . ?
O1 Gd1 O8 78.93(17) . . ?
O10 Gd1 O7 119.66(18) . . ?
O5 Gd1 O7 131.41(16) . . ?
O1 Gd1 O7 108.51(16) . . ?
O8 Gd1 O7 51.00(16) . . ?
O10 Gd1 N3 81.02(16) . . ?
O5 Gd1 N3 71.11(17) . . ?
O1 Gd1 N3 153.30(17) . . ?
O8 Gd1 N3 80.01(17) . . ?
O7 Gd1 N3 69.32(16) . . ?
O10 Gd1 N2 140.63(15) . . ?
O5 Gd1 N2 71.59(16) . . ?
O1 Gd1 N2 140.56(16) . . ?
O8 Gd1 N2 115.92(17) . . ?
O7 Gd1 N2 66.65(17) . . ?
N3 Gd1 N2 64.60(17) . . ?
O10 Gd1 N1 139.26(17) . . ?
O5 Gd1 N1 82.17(17) . . ?
O1 Gd1 N1 80.30(16) . . ?
O8 Gd1 N1 134.29(16) . . ?
O7 Gd1 N1 99.58(17) . . ?
N3 Gd1 N1 126.37(17) . . ?
N2 Gd1 N1 63.09(17) . . ?
O10 Gd1 O2 119.09(15) . . ?
O5 Gd1 O2 148.23(17) . . ?
O1 Gd1 O2 50.32(14) . . ?
O8 Gd1 O2 68.48(16) . . ?
O7 Gd1 O2 64.19(15) . . ?
N3 Gd1 O2 133.37(16) . . ?
N2 Gd1 O2 98.98(15) . . ?
N1 Gd1 O2 66.87(17) . . ?
O10 Gd1 O4 70.60(17) . . ?
O5 Gd1 O4 50.10(16) . . ?
O1 Gd1 O4 69.48(16) . . ?
O8 Gd1 O4 136.11(16) . . ?
O7 Gd1 O4 169.32(15) . . ?
N3 Gd1 O4 117.42(16) . . ?
N2 Gd1 O4 107.81(16) . . ?
N1 Gd1 O4 69.79(16) . . ?
O2 Gd1 O4 109.09(15) . . ?
O10 Gd1 N6 97.44(18) . . ?
O5 Gd1 N6 145.63(17) . . ?
O1 Gd1 N6 92.74(17) . . ?
O8 Gd1 N6 25.67(16) . . ?
O7 Gd1 N6 25.42(16) . . ?
N3 Gd1 N6 74.62(17) . . ?
N2 Gd1 N6 91.58(17) . . ?
N1 Gd1 N6 117.37(17) . . ?
O2 Gd1 N6 61.97(17) . . ?
O4 Gd1 N6 160.07(16) . . ?
O10 Gd1 N4 98.83(16) . . ?
O5 Gd1 N4 136.92(17) . . ?
O1 Gd1 N4 24.91(14) . . ?
O8 Gd1 N4 73.04(17) . . ?
O7 Gd1 N4 86.96(16) . . ?
N3 Gd1 N4 151.78(18) . . ?
N2 Gd1 N4 120.54(16) . . ?
N1 Gd1 N4 71.06(17) . . ?
O2 Gd1 N4 25.44(15) . . ?
O4 Gd1 N4 88.45(16) . . ?
N6 Gd1 N4 77.45(17) . . ?
O10 P002 O11 106.8(3) . . ?
O10 P002 O12 114.3(3) . . ?
O11 P002 O12 109.8(3) . . ?
O10 P002 C16 114.6(3) . . ?
O11 P002 C16 110.7(3) . . ?
O12 P002 C16 100.6(3) . . ?
P002 O10 Gd1 161.7(3) . . ?
N5 O5 Gd1 99.7(4) . . ?
C19 O12 P002 122.2(5) . . ?
N5 O4 Gd1 93.6(4) . . ?
C17 O11 P002 124.3(5) . . ?
N4 O1 Gd1 99.7(4) . . ?
N6 O7 Gd1 95.5(4) . . ?
N4 O2 Gd1 93.8(3) . . ?
C10 N2 C6 118.5(5) . . ?
C10 N2 Gd1 119.2(4) . . ?
C6 N2 Gd1 121.0(4) . . ?
N6 O8 Gd1 97.6(4) . . ?
O6 N5 O4 123.9(6) . . ?
O6 N5 O5 119.5(6) . . ?
O4 N5 O5 116.6(6) . . ?
O6 N5 Gd1 174.2(5) . . ?
O4 N5 Gd1 61.7(3) . . ?
O5 N5 Gd1 54.9(3) . . ?
C1 N1 C5 117.7(6) . . ?
C1 N1 Gd1 121.0(4) . . ?
C5 N1 Gd1 120.9(4) . . ?
C15 N3 C11 117.0(6) . . ?
C15 N3 Gd1 122.0(4) . . ?
C11 N3 Gd1 120.9(4) . . ?
O3 N4 O1 122.7(6) . . ?
O3 N4 O2 121.2(6) . . ?
O1 N4 O2 116.1(5) . . ?
O3 N4 Gd1 174.2(6) . . ?
O1 N4 Gd1 55.4(3) . . ?
O2 N4 Gd1 60.8(3) . . ?
O9 N6 O7 121.8(6) . . ?
O9 N6 O8 122.6(7) . . ?
O7 N6 O8 115.5(6) . . ?
O9 N6 Gd1 175.9(6) . . ?
O7 N6 Gd1 59.1(3) . . ?
O8 N6 Gd1 56.8(3) . . ?
N2 C6 C7 122.1(6) . . ?
N2 C6 C5 115.5(5) . . ?
C7 C6 C5 122.3(6) . . ?
C16 C16 P002 112.5(6) 2_665 . ?
C16 C16 H16A 109.1 2_665 . ?
P002 C16 H16A 109.1 . . ?
C16 C16 H16B 109.1 2_665 . ?
P002 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C11 C12 C13 118.7(6) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
N1 C5 C4 122.0(6) . . ?
N1 C5 C6 116.4(6) . . ?
C4 C5 C6 121.6(6) . . ?
N3 C11 C12 122.5(6) . . ?
N3 C11 C10 115.8(5) . . ?
C12 C11 C10 121.7(6) . . ?
N1 C1 C2 122.9(6) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N3 C15 C14 124.5(6) . . ?
N3 C15 H15 117.7 . . ?
C14 C15 H15 117.7 . . ?
N2 C10 C9 121.7(6) . . ?
N2 C10 C11 117.6(5) . . ?
C9 C10 C11 120.7(6) . . ?
C20 C19 O12 109.6(7) . . ?
C20 C19 H19A 109.8 . . ?
O12 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
O12 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C3 C4 C5 119.1(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C8 C7 C6 119.9(7) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C12 C13 C14 119.3(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 117.9(6) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C7 C8 C9 119.3(6) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C3 C2 C1 118.8(7) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
O11 C17 C18 108.9(6) . . ?
O11 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
O11 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C9 C10 118.3(6) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C016 C015 H01A 109.5 . . ?
C016 C015 H01B 109.5 . . ?
H01A C015 H01B 109.5 . . ?
C016 C015 H01C 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
N017 C016 C015 166(2) . . ?

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
O11 P002 O10 Gd1 163.1(9) . . . . ?
O12 P002 O10 Gd1 -75.3(9) . . . . ?
C16 P002 O10 Gd1 40.1(10) . . . . ?
O10 P002 O12 C19 -54.8(7) . . . . ?
O11 P002 O12 C19 65.2(6) . . . . ?
C16 P002 O12 C19 -178.1(6) . . . . ?
O10 P002 O11 C17 163.1(5) . . . . ?
O12 P002 O11 C17 38.7(6) . . . . ?
C16 P002 O11 C17 -71.5(6) . . . . ?
Gd1 O4 N5 O6 178.0(6) . . . . ?
Gd1 O4 N5 O5 -1.4(6) . . . . ?
Gd1 O5 N5 O6 -177.9(5) . . . . ?
Gd1 O5 N5 O4 1.5(6) . . . . ?
Gd1 O1 N4 O3 -173.4(7) . . . . ?
Gd1 O1 N4 O2 4.1(6) . . . . ?
Gd1 O2 N4 O3 173.7(7) . . . . ?
Gd1 O2 N4 O1 -3.9(6) . . . . ?
Gd1 O7 N6 O9 175.4(7) . . . . ?
Gd1 O7 N6 O8 -6.4(6) . . . . ?
Gd1 O8 N6 O9 -175.2(7) . . . . ?
Gd1 O8 N6 O7 6.5(6) . . . . ?
C10 N2 C6 C7 3.4(9) . . . . ?
Gd1 N2 C6 C7 -163.3(5) . . . . ?
C10 N2 C6 C5 -175.2(5) . . . . ?
Gd1 N2 C6 C5 18.1(7) . . . . ?
O10 P002 C16 C16 64.6(8) . . . 2_665 ?
O11 P002 C16 C16 -56.2(7) . . . 2_665 ?
O12 P002 C16 C16 -172.2(6) . . . 2_665 ?
C1 N1 C5 C4 -1.2(10) . . . . ?
Gd1 N1 C5 C4 171.7(5) . . . . ?
C1 N1 C5 C6 178.8(6) . . . . ?
Gd1 N1 C5 C6 -8.3(7) . . . . ?
N2 C6 C5 N1 -6.3(8) . . . . ?
C7 C6 C5 N1 175.2(6) . . . . ?
N2 C6 C5 C4 173.7(6) . . . . ?
C7 C6 C5 C4 -4.8(10) . . . . ?
C15 N3 C11 C12 -3.1(10) . . . . ?
Gd1 N3 C11 C12 174.1(5) . . . . ?
C15 N3 C11 C10 177.5(6) . . . . ?
Gd1 N3 C11 C10 -5.3(7) . . . . ?
C13 C12 C11 N3 2.5(10) . . . . ?
C13 C12 C11 C10 -178.1(6) . . . . ?
C5 N1 C1 C2 2.8(10) . . . . ?
Gd1 N1 C1 C2 -170.1(5) . . . . ?
C11 N3 C15 C14 1.9(10) . . . . ?
Gd1 N3 C15 C14 -175.3(5) . . . . ?
C6 N2 C10 C9 -4.5(9) . . . . ?
Gd1 N2 C10 C9 162.5(5) . . . . ?
C6 N2 C10 C11 176.5(6) . . . . ?
Gd1 N2 C10 C11 -16.6(7) . . . . ?
N3 C11 C10 N2 14.4(9) . . . . ?
C12 C11 C10 N2 -165.0(6) . . . . ?
N3 C11 C10 C9 -164.6(6) . . . . ?
C12 C11 C10 C9 15.9(10) . . . . ?
P002 O12 C19 C20 -141.0(7) . . . . ?
C2 C3 C4 C5 3.4(11) . . . . ?
N1 C5 C4 C3 -1.9(10) . . . . ?
C6 C5 C4 C3 178.1(6) . . . . ?
N2 C6 C7 C8 -0.4(11) . . . . ?
C5 C6 C7 C8 178.0(6) . . . . ?
C11 C12 C13 C14 -0.5(10) . . . . ?
N3 C15 C14 C13 0.0(11) . . . . ?
C12 C13 C14 C15 -0.7(10) . . . . ?
C6 C7 C8 C9 -1.5(11) . . . . ?
C4 C3 C2 C1 -1.8(11) . . . . ?
N1 C1 C2 C3 -1.3(11) . . . . ?
P002 O11 C17 C18 141.3(6) . . . . ?
C7 C8 C9 C10 0.4(10) . . . . ?
N2 C10 C9 C8 2.6(10) . . . . ?
C11 C10 C9 C8 -178.4(6) . . . . ?

_refine_diff_density_max         1.154
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.172



####################################################################### 
# 
# 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_lyy_20
_database_code_depnum_ccdc_archive 'CCDC 2390166'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2024-10-11 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
_audit_creation_date             2023-04-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H46 N12 Nd2 O24 P2'
_chemical_formula_sum            'C40 H46 N12 Nd2 O24 P2'
_chemical_formula_weight         1429.31
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8991(7)
_cell_length_b                   9.5356(7)
_cell_length_c                   17.3697(16)
_cell_angle_alpha                90.150(3)
_cell_angle_beta                 99.403(3)
_cell_angle_gamma                91.584(3)
_cell_volume                     1290.23(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12798
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      74.0890
_cell_measurement_theta_min      5.1090
_shelx_estimated_absorpt_T_max   0.673
_shelx_estimated_absorpt_T_min   0.565
_exptl_absorpt_coefficient_mu    2.149
_exptl_absorpt_correction_T_max  0.1053
_exptl_absorpt_correction_T_min  0.0536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30688
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.621
_diffrn_reflns_theta_min         2.453
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7313
_reflns_number_total             8540
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         8540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+0.5694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0687
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C19(H19A,H19B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C1(H1), C4(H4), C13(H13), C15(H15), C8(H8), C2(H2),
 C9(H9), C3(H3), C7(H7)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Nd01 Nd 0.47554(2) 0.36309(2) 0.76441(2) 0.01951(4) Uani 1 1 d . . . . .
P1 P 0.53999(7) 0.29435(6) 0.55457(3) 0.02015(11) Uani 1 1 d . . . . .
O4 O 0.1713(2) 0.41552(19) 0.70709(11) 0.0304(4) Uani 1 1 d . . . . .
O12 O 0.3992(2) 0.21036(18) 0.49799(10) 0.0249(3) Uani 1 1 d . . . . .
O2 O 0.7656(2) 0.4344(2) 0.84858(11) 0.0312(4) Uani 1 1 d . . . . .
O8 O 0.6887(2) 0.1713(2) 0.75337(11) 0.0316(4) Uani 1 1 d . . . . .
O7 O 0.5995(2) 0.17625(19) 0.86443(10) 0.0291(4) Uani 1 1 d . . . . .
O5 O 0.3533(2) 0.57436(18) 0.68165(10) 0.0288(4) Uani 1 1 d . . . . .
O1 O 0.7192(2) 0.5267(2) 0.73412(11) 0.0347(4) Uani 1 1 d . . . . .
O11 O 0.7017(2) 0.20322(18) 0.55790(11) 0.0276(4) Uani 1 1 d . . . . .
O10 O 0.4772(2) 0.31379(18) 0.62927(10) 0.0262(3) Uani 1 1 d . . . . .
N3 N 0.4250(3) 0.5680(2) 0.85673(12) 0.0242(4) Uani 1 1 d . . . . .
N2 N 0.2764(2) 0.3126(2) 0.86889(11) 0.0212(4) Uani 1 1 d . . . . .
O3 O 0.9418(3) 0.5950(3) 0.81776(14) 0.0493(6) Uani 1 1 d . . . . .
O6 O 0.0881(3) 0.5808(2) 0.62427(13) 0.0435(5) Uani 1 1 d . . . . .
O9 O 0.7712(3) 0.0139(2) 0.84050(15) 0.0472(6) Uani 1 1 d . . . . .
N6 N 0.6902(3) 0.1184(2) 0.82018(13) 0.0286(4) Uani 1 1 d . . . . .
N4 N 0.8135(3) 0.5207(2) 0.80034(13) 0.0303(4) Uani 1 1 d . . . . .
N1 N 0.2959(3) 0.1292(2) 0.75069(12) 0.0238(4) Uani 1 1 d . . . . .
N5 N 0.2005(3) 0.5255(2) 0.66974(12) 0.0281(4) Uani 1 1 d . . . . .
C12 C 0.3247(3) 0.6578(3) 0.96933(15) 0.0273(5) Uani 1 1 d . . . . .
H12 H 0.266527 0.642450 1.011111 0.033 Uiso 1 1 calc R U . . .
C16 C 0.5823(3) 0.4586(2) 0.51065(15) 0.0258(5) Uani 1 1 d . . . . .
H16A H 0.665350 0.513603 0.546619 0.031 Uiso 1 1 calc R U . . .
H16B H 0.631489 0.441701 0.463934 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4824(3) 0.8082(3) 0.89604(15) 0.0303(5) Uani 1 1 d . . . . .
H14 H 0.531875 0.895193 0.887357 0.036 Uiso 1 1 calc R U . . .
C11 C 0.3401(3) 0.5490(2) 0.91711(13) 0.0228(4) Uani 1 1 d . . . . .
C5 C 0.2081(3) 0.0853(2) 0.80701(14) 0.0219(4) Uani 1 1 d . . . . .
C10 C 0.2627(3) 0.4071(2) 0.92532(13) 0.0216(4) Uani 1 1 d . . . . .
C1 C 0.3000(3) 0.0436(3) 0.68963(15) 0.0281(5) Uani 1 1 d . . . . .
H1 H 0.359109 0.074424 0.650450 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1265(3) -0.0461(3) 0.80291(15) 0.0261(5) Uani 1 1 d . . . . .
H4 H 0.067468 -0.075290 0.842449 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3968(3) 0.7885(3) 0.95828(15) 0.0300(5) Uani 1 1 d . . . . .
H13 H 0.387585 0.862040 0.992458 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4932(3) 0.6963(3) 0.84686(15) 0.0276(5) Uani 1 1 d . . . . .
H15 H 0.550670 0.710088 0.804711 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4279(4) 0.1624(3) 0.42123(15) 0.0324(5) Uani 1 1 d . . . . .
H19A H 0.485555 0.073545 0.425812 0.039 Uiso 1 1 calc R U . . .
H19B H 0.499194 0.230401 0.398922 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2019(3) 0.1839(2) 0.87287(14) 0.0228(4) Uani 1 1 d . . . . .
C8 C 0.1106(4) 0.2422(3) 0.99331(16) 0.0332(6) Uani 1 1 d . . . . .
H8 H 0.057512 0.217763 1.035553 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2206(3) -0.0883(3) 0.68189(16) 0.0296(5) Uani 1 1 d . . . . .
H2 H 0.226079 -0.144672 0.638661 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1806(3) 0.3756(3) 0.98816(14) 0.0277(5) Uani 1 1 d . . . . .
H9 H 0.172739 0.442987 1.026117 0.033 Uiso 1 1 calc R U . . .
C17 C 0.8708(3) 0.2473(3) 0.60114(15) 0.0294(5) Uani 1 1 d . . . . .
H17A H 0.898511 0.191380 0.647845 0.035 Uiso 1 1 calc R U . . .
H17B H 0.870075 0.345093 0.616542 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1334(3) -0.1332(3) 0.74004(16) 0.0289(5) Uani 1 1 d . . . . .
H3 H 0.079540 -0.221532 0.736998 0.035 Uiso 1 1 calc R U . . .
C20 C 0.2567(4) 0.1456(3) 0.37043(18) 0.0435(7) Uani 1 1 d . . . . .
H20A H 0.271305 0.110539 0.320160 0.065 Uiso 1 1 calc R U . . .
H20B H 0.202877 0.234898 0.364480 0.065 Uiso 1 1 calc R U . . .
H20C H 0.185729 0.080751 0.394008 0.065 Uiso 1 1 calc R U . . .
C7 C 0.1206(3) 0.1459(3) 0.93506(16) 0.0318(5) Uani 1 1 d . . . . .
H7 H 0.073131 0.056026 0.937394 0.038 Uiso 1 1 calc R U . . .
C18 C 1.0008(4) 0.2271(4) 0.54880(18) 0.0411(7) Uani 1 1 d . . . . .
H18A H 0.978556 0.289340 0.505183 0.062 Uiso 1 1 calc R U . . .
H18B H 0.993803 0.131823 0.530331 0.062 Uiso 1 1 calc R U . . .
H18C H 1.113655 0.247232 0.577270 0.062 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
Nd01 O4 2.5105(18) . ?
Nd01 O2 2.5816(18) . ?
Nd01 O8 2.5478(19) . ?
Nd01 O7 2.5901(18) . ?
Nd01 O5 2.5934(18) . ?
Nd01 O1 2.5659(19) . ?
Nd01 O10 2.3950(17) . ?
Nd01 N3 2.605(2) . ?
Nd01 N2 2.6262(19) . ?
Nd01 N6 2.992(2) . ?
Nd01 N1 2.599(2) . ?
Nd01 N5 2.976(2) . ?
P1 O12 1.5601(16) . ?
P1 O11 1.5582(18) . ?
P1 O10 1.4758(18) . ?
P1 C16 1.791(2) . ?
O4 N5 1.270(3) . ?
O12 C19 1.463(3) . ?
O2 N4 1.270(3) . ?
O8 N6 1.265(3) . ?
O7 N6 1.268(3) . ?
O5 N5 1.267(3) . ?
O1 N4 1.267(3) . ?
O11 C17 1.471(3) . ?
N3 C11 1.344(3) . ?
N3 C15 1.346(3) . ?
N2 C10 1.349(3) . ?
N2 C6 1.352(3) . ?
O3 N4 1.216(3) . ?
O6 N5 1.220(3) . ?
O9 N6 1.221(3) . ?
N1 C5 1.350(3) . ?
N1 C1 1.342(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.397(3) . ?
C12 C13 1.383(4) . ?
C16 C16 1.534(5) 2_666 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C13 1.376(4) . ?
C14 C15 1.379(4) . ?
C11 C10 1.486(3) . ?
C5 C4 1.390(3) . ?
C5 C6 1.487(3) . ?
C10 C9 1.388(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.386(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.379(4) . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.494(4) . ?
C6 C7 1.388(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(4) . ?
C8 C7 1.378(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(4) . ?
C9 H9 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.494(4) . ?
C3 H3 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C7 H7 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
O4 Nd01 O2 150.88(6) . . ?
O4 Nd01 O8 137.56(6) . . ?
O4 Nd01 O7 131.06(6) . . ?
O4 Nd01 O5 49.93(6) . . ?
O4 Nd01 O1 119.10(6) . . ?
O4 Nd01 N3 80.82(6) . . ?
O4 Nd01 N2 70.73(6) . . ?
O4 Nd01 N6 139.78(6) . . ?
O4 Nd01 N1 71.48(6) . . ?
O4 Nd01 N5 24.97(6) . . ?
O2 Nd01 O7 65.37(6) . . ?
O2 Nd01 O5 110.00(6) . . ?
O2 Nd01 N3 71.57(6) . . ?
O2 Nd01 N2 103.00(6) . . ?
O2 Nd01 N6 66.57(6) . . ?
O2 Nd01 N1 132.24(6) . . ?
O2 Nd01 N5 133.17(6) . . ?
O8 Nd01 O2 71.41(6) . . ?
O8 Nd01 O7 49.71(6) . . ?
O8 Nd01 O5 136.81(6) . . ?
O8 Nd01 O1 83.71(6) . . ?
O8 Nd01 N3 140.35(6) . . ?
O8 Nd01 N2 113.92(6) . . ?
O8 Nd01 N6 24.77(6) . . ?
O8 Nd01 N1 74.35(6) . . ?
O8 Nd01 N5 142.08(6) . . ?
O7 Nd01 O5 171.65(6) . . ?
O7 Nd01 N3 101.14(6) . . ?
O7 Nd01 N2 67.77(6) . . ?
O7 Nd01 N6 24.95(6) . . ?
O7 Nd01 N1 67.18(6) . . ?
O7 Nd01 N5 155.76(6) . . ?
O5 Nd01 N3 70.55(6) . . ?
O5 Nd01 N2 107.79(6) . . ?
O5 Nd01 N6 161.30(6) . . ?
O5 Nd01 N1 117.76(6) . . ?
O5 Nd01 N5 25.10(6) . . ?
O1 Nd01 O2 49.54(6) . . ?
O1 Nd01 O7 109.59(6) . . ?
O1 Nd01 O5 69.29(6) . . ?
O1 Nd01 N3 83.06(6) . . ?
O1 Nd01 N2 142.63(6) . . ?
O1 Nd01 N6 97.50(6) . . ?
O1 Nd01 N1 153.22(7) . . ?
O1 Nd01 N5 94.13(6) . . ?
O10 Nd01 O4 79.25(6) . . ?
O10 Nd01 O2 117.04(6) . . ?
O10 Nd01 O8 70.98(6) . . ?
O10 Nd01 O7 117.37(6) . . ?
O10 Nd01 O5 70.78(6) . . ?
O10 Nd01 O1 77.80(6) . . ?
O10 Nd01 N3 140.83(6) . . ?
O10 Nd01 N2 138.11(6) . . ?
O10 Nd01 N6 93.98(6) . . ?
O10 Nd01 N1 80.62(6) . . ?
O10 Nd01 N5 71.58(6) . . ?
N3 Nd01 N2 62.11(6) . . ?
N3 Nd01 N6 122.41(6) . . ?
N3 Nd01 N5 76.15(6) . . ?
N2 Nd01 N6 90.77(6) . . ?
N2 Nd01 N5 90.45(6) . . ?
N1 Nd01 N3 123.68(6) . . ?
N1 Nd01 N2 62.72(6) . . ?
N1 Nd01 N6 68.30(6) . . ?
N1 Nd01 N5 93.91(6) . . ?
N5 Nd01 N6 159.11(6) . . ?
O12 P1 C16 108.87(11) . . ?
O11 P1 O12 103.48(9) . . ?
O11 P1 C16 108.19(11) . . ?
O10 P1 O12 108.16(10) . . ?
O10 P1 O11 115.82(10) . . ?
O10 P1 C16 111.84(11) . . ?
N5 O4 Nd01 98.48(14) . . ?
C19 O12 P1 121.89(15) . . ?
N4 O2 Nd01 96.38(14) . . ?
N6 O8 Nd01 97.66(14) . . ?
N6 O7 Nd01 95.55(14) . . ?
N5 O5 Nd01 94.59(13) . . ?
N4 O1 Nd01 97.23(14) . . ?
C17 O11 P1 122.58(16) . . ?
P1 O10 Nd01 160.71(11) . . ?
C11 N3 Nd01 122.26(15) . . ?
C11 N3 C15 118.1(2) . . ?
C15 N3 Nd01 119.51(16) . . ?
C10 N2 Nd01 121.14(14) . . ?
C10 N2 C6 118.3(2) . . ?
C6 N2 Nd01 120.05(15) . . ?
O8 N6 Nd01 57.56(12) . . ?
O8 N6 O7 117.0(2) . . ?
O7 N6 Nd01 59.51(12) . . ?
O9 N6 Nd01 176.49(19) . . ?
O9 N6 O8 121.6(2) . . ?
O9 N6 O7 121.3(2) . . ?
O2 N4 Nd01 58.75(12) . . ?
O1 N4 Nd01 58.02(12) . . ?
O1 N4 O2 116.5(2) . . ?
O3 N4 Nd01 173.6(2) . . ?
O3 N4 O2 121.3(2) . . ?
O3 N4 O1 122.2(2) . . ?
C5 N1 Nd01 121.46(15) . . ?
C1 N1 Nd01 120.05(16) . . ?
C1 N1 C5 118.3(2) . . ?
O4 N5 Nd01 56.56(12) . . ?
O5 N5 Nd01 60.31(11) . . ?
O5 N5 O4 116.4(2) . . ?
O6 N5 Nd01 172.56(18) . . ?
O6 N5 O4 122.0(2) . . ?
O6 N5 O5 121.6(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C13 C12 C11 119.3(2) . . ?
P1 C16 H16A 109.4 . . ?
P1 C16 H16B 109.4 . . ?
C16 C16 P1 111.2(2) 2_666 . ?
C16 C16 H16A 109.4 2_666 . ?
C16 C16 H16B 109.4 2_666 . ?
H16A C16 H16B 108.0 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.5(2) . . ?
C15 C14 H14 120.7 . . ?
N3 C11 C12 121.5(2) . . ?
N3 C11 C10 116.8(2) . . ?
C12 C11 C10 121.7(2) . . ?
N1 C5 C4 121.1(2) . . ?
N1 C5 C6 117.1(2) . . ?
C4 C5 C6 121.8(2) . . ?
N2 C10 C11 116.7(2) . . ?
N2 C10 C9 122.5(2) . . ?
C9 C10 C11 120.9(2) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(2) . . ?
C2 C1 H1 118.3 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(2) . . ?
C14 C13 H13 120.4 . . ?
N3 C15 C14 123.4(2) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
O12 C19 H19A 110.2 . . ?
O12 C19 H19B 110.2 . . ?
O12 C19 C20 107.7(2) . . ?
H19A C19 H19B 108.5 . . ?
C20 C19 H19A 110.2 . . ?
C20 C19 H19B 110.2 . . ?
N2 C6 C5 117.2(2) . . ?
N2 C6 C7 121.6(2) . . ?
C7 C6 C5 121.2(2) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.1(2) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.0(2) . . ?
C3 C2 H2 121.0 . . ?
C10 C9 H9 120.6 . . ?
C8 C9 C10 118.8(2) . . ?
C8 C9 H9 120.6 . . ?
O11 C17 H17A 110.1 . . ?
O11 C17 H17B 110.1 . . ?
O11 C17 C18 107.9(2) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(2) . . ?
C8 C7 H7 120.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Nd01 O4 N5 O5 -8.1(2) . . . . ?
Nd01 O4 N5 O6 171.3(2) . . . . ?
Nd01 O2 N4 O1 -6.3(2) . . . . ?
Nd01 O2 N4 O3 172.5(2) . . . . ?
Nd01 O8 N6 O7 -2.0(2) . . . . ?
Nd01 O8 N6 O9 176.0(2) . . . . ?
Nd01 O7 N6 O8 1.9(2) . . . . ?
Nd01 O7 N6 O9 -176.0(2) . . . . ?
Nd01 O5 N5 O4 7.7(2) . . . . ?
Nd01 O5 N5 O6 -171.6(2) . . . . ?
Nd01 O1 N4 O2 6.3(2) . . . . ?
Nd01 O1 N4 O3 -172.4(2) . . . . ?
Nd01 N3 C11 C12 175.36(17) . . . . ?
Nd01 N3 C11 C10 -5.0(3) . . . . ?
Nd01 N3 C15 C14 -175.6(2) . . . . ?
Nd01 N2 C10 C11 10.5(3) . . . . ?
Nd01 N2 C10 C9 -169.74(17) . . . . ?
Nd01 N2 C6 C5 -12.3(3) . . . . ?
Nd01 N2 C6 C7 168.78(19) . . . . ?
Nd01 N1 C5 C4 -173.49(17) . . . . ?
Nd01 N1 C5 C6 6.9(3) . . . . ?
Nd01 N1 C1 C2 173.9(2) . . . . ?
P1 O12 C19 C20 -155.2(2) . . . . ?
P1 O11 C17 C18 -132.0(2) . . . . ?
O12 P1 O11 C17 175.97(18) . . . . ?
O12 P1 O10 Nd01 163.5(3) . . . . ?
O12 P1 C16 C16 56.1(3) . . . 2_666 ?
O11 P1 O12 C19 -50.9(2) . . . . ?
O11 P1 O10 Nd01 48.0(4) . . . . ?
O11 P1 C16 C16 167.9(2) . . . 2_666 ?
O10 P1 O12 C19 -174.31(19) . . . . ?
O10 P1 O11 C17 -65.9(2) . . . . ?
O10 P1 C16 C16 -63.4(3) . . . 2_666 ?
N3 C11 C10 N2 -3.7(3) . . . . ?
N3 C11 C10 C9 176.6(2) . . . . ?
N2 C10 C9 C8 0.2(4) . . . . ?
N2 C6 C7 C8 1.9(4) . . . . ?
N1 C5 C4 C3 -0.7(4) . . . . ?
N1 C5 C6 N2 3.7(3) . . . . ?
N1 C5 C6 C7 -177.4(2) . . . . ?
N1 C1 C2 C3 0.0(4) . . . . ?
C12 C11 C10 N2 176.0(2) . . . . ?
C12 C11 C10 C9 -3.8(3) . . . . ?
C16 P1 O12 C19 64.0(2) . . . . ?
C16 P1 O11 C17 60.6(2) . . . . ?
C16 P1 O10 Nd01 -76.6(3) . . . . ?
C11 N3 C15 C14 0.9(4) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C11 C10 C9 C8 -180.0(2) . . . . ?
C5 N1 C1 C2 -0.9(4) . . . . ?
C5 C4 C3 C2 -0.3(4) . . . . ?
C5 C6 C7 C8 -177.1(2) . . . . ?
C10 N2 C6 C5 175.7(2) . . . . ?
C10 N2 C6 C7 -3.2(3) . . . . ?
C1 N1 C5 C4 1.3(3) . . . . ?
C1 N1 C5 C6 -178.4(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C4 C5 C6 N2 -176.0(2) . . . . ?
C4 C5 C6 C7 3.0(4) . . . . ?
C13 C12 C11 N3 0.7(4) . . . . ?
C13 C12 C11 C10 -179.0(2) . . . . ?
C13 C14 C15 N3 -0.3(4) . . . . ?
C15 N3 C11 C12 -1.0(3) . . . . ?
C15 N3 C11 C10 178.6(2) . . . . ?
C15 C14 C13 C12 -0.1(4) . . . . ?
C6 N2 C10 C11 -177.6(2) . . . . ?
C6 N2 C10 C9 2.2(3) . . . . ?
C6 C5 C4 C3 179.0(2) . . . . ?
C9 C8 C7 C6 0.7(4) . . . . ?
C7 C8 C9 C10 -1.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lyy_25
_database_code_depnum_ccdc_archive 'CCDC 2390171'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2024-10-11 deposited with the CCDC.	2025-05-19 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         ?
_chemical_formula_sum            'C44 H52 Dy2 N14 O24 P2'
_chemical_formula_weight         1547.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   9.3937(7)
_cell_length_b                   10.4936(6)
_cell_length_c                   16.3878(13)
_cell_angle_alpha                72.854(2)
_cell_angle_beta                 74.739(3)
_cell_angle_gamma                73.049(2)
_cell_volume                     1448.52(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    12798
_cell_measurement_theta_min      5.1090
_cell_measurement_theta_max      74.0890

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.707
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4377
_exptl_absorpt_correction_T_max  0.5624
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21415
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.310
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5901
_reflns_number_gt                5320
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²] 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         5901
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0614
_refine_ls_wR_factor_gt          0.0593
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.003
_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
Dy1 Dy 0.67470(2) 0.67616(2) 0.70756(2) 0.01548(6) Uani 1 1 d . . . . .
P002 P 0.70780(9) 0.41361(8) 0.91578(5) 0.01741(17) Uani 1 1 d . . . . .
O1 O 0.4486(3) 0.7422(2) 0.81497(15) 0.0252(5) Uani 1 1 d . . . . .
O12 O 0.8271(3) 0.4152(2) 0.96607(15) 0.0240(5) Uani 1 1 d . . . . .
O2 O 0.5047(3) 0.9164(2) 0.71591(15) 0.0272(5) Uani 1 1 d . . . . .
O10 O 0.7234(3) 0.5197(2) 0.83384(14) 0.0246(5) Uani 1 1 d . . . . .
O7 O 0.5017(3) 0.5009(2) 0.75155(16) 0.0278(5) Uani 1 1 d . . . . .
O11 O 0.7328(3) 0.2657(2) 0.90356(15) 0.0260(5) Uani 1 1 d . . . . .
O8 O 0.7166(3) 0.4645(2) 0.66348(15) 0.0255(5) Uani 1 1 d . . . . .
O5 O 0.8059(3) 0.8711(2) 0.64760(15) 0.0257(5) Uani 1 1 d . . . . .
O4 O 0.7710(3) 0.7892(2) 0.78617(15) 0.0290(6) Uani 1 1 d . . . . .
N3 N 0.4738(3) 0.7545(3) 0.61326(17) 0.0194(6) Uani 1 1 d . . . . .
N1 N 0.9560(3) 0.5882(3) 0.66191(17) 0.0194(6) Uani 1 1 d . . . . .
N6 N 0.5947(3) 0.4258(3) 0.70416(19) 0.0241(6) Uani 1 1 d . . . . .
N2 N 0.7710(3) 0.7190(2) 0.54550(16) 0.0161(5) Uani 1 1 d . . . . .
N4 N 0.4138(3) 0.8710(3) 0.78266(19) 0.0266(7) Uani 1 1 d . . . . .
O3 O 0.2983(3) 0.9453(3) 0.8129(2) 0.0470(8) Uani 1 1 d . . . . .
O9 O 0.5717(3) 0.3218(3) 0.6964(2) 0.0438(7) Uani 1 1 d . . . . .
C10 C 0.6758(4) 0.7907(3) 0.4901(2) 0.0175(6) Uani 1 1 d . . . . .
N5 N 0.8151(3) 0.8802(3) 0.7215(2) 0.0274(7) Uani 1 1 d . . . . .
C5 C 1.0206(4) 0.6083(3) 0.5769(2) 0.0187(7) Uani 1 1 d . . . . .
C6 C 0.9222(4) 0.6959(3) 0.5135(2) 0.0179(6) Uani 1 1 d . . . . .
C11 C 0.5113(4) 0.8047(3) 0.5272(2) 0.0181(7) Uani 1 1 d . . . . .
C15 C 0.3268(4) 0.7633(3) 0.6493(2) 0.0250(7) Uani 1 1 d . . . . .
H15 H 0.300533 0.725831 0.708595 0.030 Uiso 1 1 calc R U . . .
O6 O 0.8641(4) 0.9706(3) 0.7286(2) 0.0547(9) Uani 1 1 d . . . . .
C9 C 0.7287(4) 0.8466(3) 0.4027(2) 0.0210(7) Uani 1 1 d . . . . .
H9 H 0.661219 0.896013 0.365601 0.025 Uiso 1 1 calc R U . . .
C16 C 0.5231(4) 0.4346(3) 0.9823(2) 0.0221(7) Uani 1 1 d . . . . .
H16A H 0.450081 0.439253 0.948657 0.027 Uiso 1 1 calc R U . . .
H16B H 0.520166 0.355124 1.030960 0.027 Uiso 1 1 calc R U . . .
C1 C 1.0459(4) 0.5144(3) 0.7199(2) 0.0230(7) Uani 1 1 d . . . . .
H1 H 1.002728 0.501334 0.778905 0.028 Uiso 1 1 calc R U . . .
C4 C 1.1727(4) 0.5512(3) 0.5484(2) 0.0225(7) Uani 1 1 d . . . . .
H4 H 1.214143 0.564201 0.489231 0.027 Uiso 1 1 calc R U . . .
C8 C 0.8838(4) 0.8271(3) 0.3722(2) 0.0263(8) Uani 1 1 d . . . . .
H8 H 0.921534 0.865961 0.314581 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2511(4) 0.8774(3) 0.5136(2) 0.0273(8) Uani 1 1 d . . . . .
H13 H 0.176414 0.919489 0.480246 0.033 Uiso 1 1 calc R U . . .
C2 C 1.1986(4) 0.4573(3) 0.6963(2) 0.0246(7) Uani 1 1 d . . . . .
H2 H 1.256872 0.408228 0.738329 0.030 Uiso 1 1 calc R U . . .
C7 C 0.9830(4) 0.7492(3) 0.4279(2) 0.0226(7) Uani 1 1 d . . . . .
H7 H 1.087495 0.733384 0.408073 0.027 Uiso 1 1 calc R U . . .
C14 C 0.2123(4) 0.8259(3) 0.6019(2) 0.0253(7) Uani 1 1 d . . . . .
H14 H 0.111037 0.833069 0.629262 0.030 Uiso 1 1 calc R U . . .
C3 C 1.2619(4) 0.4745(3) 0.6096(2) 0.0255(8) Uani 1 1 d . . . . .
H3 H 1.363858 0.435323 0.591846 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4022(4) 0.8657(3) 0.4755(2) 0.0264(8) Uani 1 1 d . . . . .
H12 H 0.430946 0.898133 0.415758 0.032 Uiso 1 1 calc R U . . .
C19 C 0.8764(4) 0.3024(4) 1.0388(2) 0.0306(8) Uani 1 1 d . . . . .
H19A H 0.970548 0.242306 1.017778 0.037 Uiso 1 1 calc R U . . .
H19B H 0.800185 0.248894 1.064531 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8700(5) 0.2037(4) 0.8482(3) 0.0420(11) Uani 1 1 d . . . . .
H17A H 0.950262 0.249539 0.840349 0.050 Uiso 1 1 calc R U . . .
H17B H 0.849412 0.213320 0.791432 0.050 Uiso 1 1 calc R U . . .
C20 C 0.8986(6) 0.3617(5) 1.1047(3) 0.0483(12) Uani 1 1 d . . . . .
H20A H 0.974247 0.414331 1.078830 0.072 Uiso 1 1 calc R U . . .
H20B H 0.931274 0.289235 1.152324 0.072 Uiso 1 1 calc R U . . .
H20C H 0.804705 0.420122 1.125730 0.072 Uiso 1 1 calc R U . . .
C18 C 0.9177(5) 0.0569(4) 0.8905(3) 0.0462(12) Uani 1 1 d . . . . .
H18A H 1.012131 0.016871 0.857392 0.069 Uiso 1 1 calc R U . . .
H18B H 0.841674 0.010496 0.893242 0.069 Uiso 1 1 calc R U . . .
H18C H 0.930212 0.047932 0.948371 0.069 Uiso 1 1 calc R U . . .
C015 C 0.3451(8) 1.1728(7) 0.8956(4) 0.0733(16) Uani 1 1 d . . . . .
C016 C 0.4958(8) 1.0843(7) 0.8787(5) 0.090(2) Uani 1 1 d . . . . .
H01A H 0.529758 1.093156 0.817127 0.135 Uiso 1 1 calc R U . . .
H01B H 0.491937 0.990789 0.906828 0.135 Uiso 1 1 calc R U . . .
H01C H 0.564900 1.110591 0.901072 0.135 Uiso 1 1 calc R U . . .
N017 N 0.2228(8) 1.2288(7) 0.9011(4) 0.135(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O10 2.290(2) . ?
Dy1 O8 2.428(2) . ?
Dy1 O1 2.446(2) . ?
Dy1 O4 2.455(2) . ?
Dy1 O5 2.513(2) . ?
Dy1 N1 2.518(3) . ?
Dy1 N2 2.518(3) . ?
Dy1 N3 2.551(3) . ?
Dy1 O2 2.582(2) . ?
Dy1 O7 2.624(3) . ?
Dy1 N5 2.910(3) . ?
Dy1 N4 2.945(3) . ?
P002 O10 1.474(2) . ?
P002 O12 1.562(2) . ?
P002 O11 1.566(2) . ?
P002 C16 1.781(3) . ?
O1 N4 1.275(3) . ?
O12 C19 1.476(4) . ?
O2 N4 1.262(4) . ?
O7 N6 1.261(4) . ?
O11 C17 1.467(4) . ?
O8 N6 1.276(4) . ?
O5 N5 1.269(4) . ?
O4 N5 1.269(4) . ?
N3 C15 1.339(4) . ?
N3 C11 1.341(4) . ?
N1 C5 1.346(4) . ?
N1 C1 1.350(4) . ?
N6 O9 1.220(4) . ?
N2 C10 1.349(4) . ?
N2 C6 1.354(4) . ?
N4 O3 1.217(4) . ?
C10 C9 1.394(4) . ?
C10 C11 1.485(5) . ?
N5 O6 1.214(4) . ?
C5 C4 1.390(5) . ?
C5 C6 1.492(4) . ?
C6 C7 1.382(4) . ?
C11 C12 1.391(4) . ?
C15 C14 1.385(5) . ?
C15 H15 0.9300 . ?
C9 C8 1.385(5) . ?
C9 H9 0.9300 . ?
C16 C16 1.549(6) 2_667 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C1 C2 1.382(5) . ?
C1 H1 0.9300 . ?
C4 C3 1.389(5) . ?
C4 H4 0.9300 . ?
C8 C7 1.391(5) . ?
C8 H8 0.9300 . ?
C13 C14 1.376(5) . ?
C13 C12 1.377(5) . ?
C13 H13 0.9300 . ?
C2 C3 1.367(5) . ?
C2 H2 0.9300 . ?
C7 H7 0.9300 . ?
C14 H14 0.9300 . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C19 C20 1.479(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C17 C18 1.478(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C015 N017 1.121(8) . ?
C015 C016 1.456(9) . ?
C016 H01A 0.9600 . ?
C016 H01B 0.9600 . ?
C016 H01C 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
O10 Dy1 O8 79.96(8) . . ?
O10 Dy1 O1 76.91(8) . . ?
O8 Dy1 O1 119.27(8) . . ?
O10 Dy1 O4 73.41(8) . . ?
O8 Dy1 O4 143.55(8) . . ?
O1 Dy1 O4 78.53(8) . . ?
O10 Dy1 O5 119.89(8) . . ?
O8 Dy1 O5 131.47(8) . . ?
O1 Dy1 O5 108.66(8) . . ?
O4 Dy1 O5 51.28(8) . . ?
O10 Dy1 N1 80.65(8) . . ?
O8 Dy1 N1 71.70(8) . . ?
O1 Dy1 N1 152.31(8) . . ?
O4 Dy1 N1 79.68(8) . . ?
O5 Dy1 N1 69.29(8) . . ?
O10 Dy1 N2 140.67(8) . . ?
O8 Dy1 N2 71.53(8) . . ?
O1 Dy1 N2 140.97(8) . . ?
O4 Dy1 N2 116.13(9) . . ?
O5 Dy1 N2 66.56(8) . . ?
N1 Dy1 N2 65.17(8) . . ?
O10 Dy1 N3 138.32(9) . . ?
O8 Dy1 N3 81.65(8) . . ?
O1 Dy1 N3 80.14(8) . . ?
O4 Dy1 N3 134.57(8) . . ?
O5 Dy1 N3 100.23(8) . . ?
N1 Dy1 N3 127.53(8) . . ?
N2 Dy1 N3 63.76(9) . . ?
O10 Dy1 O2 119.01(8) . . ?
O8 Dy1 O2 147.92(8) . . ?
O1 Dy1 O2 50.52(8) . . ?
O4 Dy1 O2 68.41(8) . . ?
O5 Dy1 O2 64.26(8) . . ?
N1 Dy1 O2 133.34(8) . . ?
N2 Dy1 O2 99.07(7) . . ?
N3 Dy1 O2 67.02(8) . . ?
O10 Dy1 O7 70.25(8) . . ?
O8 Dy1 O7 50.32(8) . . ?
O1 Dy1 O7 69.05(8) . . ?
O4 Dy1 O7 135.51(8) . . ?
O5 Dy1 O7 169.33(7) . . ?
N1 Dy1 O7 117.84(8) . . ?
N2 Dy1 O7 108.22(8) . . ?
N3 Dy1 O7 69.18(8) . . ?
O2 Dy1 O7 108.77(8) . . ?
O10 Dy1 N5 97.28(9) . . ?
O8 Dy1 N5 145.78(8) . . ?
O1 Dy1 N5 92.70(8) . . ?
O4 Dy1 N5 25.60(8) . . ?
O5 Dy1 N5 25.75(8) . . ?
N1 Dy1 N5 74.19(8) . . ?
N2 Dy1 N5 91.77(9) . . ?
N3 Dy1 N5 118.24(8) . . ?
O2 Dy1 N5 62.20(8) . . ?
O7 Dy1 N5 159.51(8) . . ?
O10 Dy1 N4 98.70(8) . . ?
O8 Dy1 N4 136.86(9) . . ?
O1 Dy1 N4 25.25(8) . . ?
O4 Dy1 N4 72.67(8) . . ?
O5 Dy1 N4 86.84(8) . . ?
N1 Dy1 N4 151.19(9) . . ?
N2 Dy1 N4 120.63(8) . . ?
N3 Dy1 N4 71.01(8) . . ?
O2 Dy1 N4 25.31(8) . . ?
O7 Dy1 N4 88.27(8) . . ?
N5 Dy1 N4 77.36(8) . . ?
O10 P002 O12 106.63(14) . . ?
O10 P002 O11 114.49(13) . . ?
O12 P002 O11 109.61(13) . . ?
O10 P002 C16 114.81(14) . . ?
O12 P002 C16 110.49(15) . . ?
O11 P002 C16 100.75(15) . . ?
N4 O1 Dy1 99.84(19) . . ?
C19 O12 P002 123.4(2) . . ?
N4 O2 Dy1 93.68(18) . . ?
P002 O10 Dy1 162.13(16) . . ?
N6 O7 Dy1 92.17(19) . . ?
C17 O11 P002 121.4(3) . . ?
N6 O8 Dy1 101.18(18) . . ?
N5 O5 Dy1 94.9(2) . . ?
N5 O4 Dy1 97.70(18) . . ?
C15 N3 C11 118.3(3) . . ?
C15 N3 Dy1 121.0(2) . . ?
C11 N3 Dy1 120.1(2) . . ?
C5 N1 C1 117.6(3) . . ?
C5 N1 Dy1 120.0(2) . . ?
C1 N1 Dy1 122.3(2) . . ?
O9 N6 O7 122.9(3) . . ?
O9 N6 O8 120.8(3) . . ?
O7 N6 O8 116.3(3) . . ?
C10 N2 C6 118.4(3) . . ?
C10 N2 Dy1 120.4(2) . . ?
C6 N2 Dy1 119.76(19) . . ?
O3 N4 O2 121.9(3) . . ?
O3 N4 O1 122.3(3) . . ?
O2 N4 O1 115.8(3) . . ?
O3 N4 Dy1 174.6(3) . . ?
O2 N4 Dy1 61.01(16) . . ?
O1 N4 Dy1 54.91(15) . . ?
N2 C10 C9 122.0(3) . . ?
N2 C10 C11 116.2(3) . . ?
C9 C10 C11 121.8(3) . . ?
O6 N5 O4 122.9(3) . . ?
O6 N5 O5 121.3(3) . . ?
O4 N5 O5 115.8(3) . . ?
O6 N5 Dy1 175.7(3) . . ?
O4 N5 Dy1 56.70(16) . . ?
O5 N5 Dy1 59.37(17) . . ?
N1 C5 C4 122.0(3) . . ?
N1 C5 C6 117.2(3) . . ?
C4 C5 C6 120.8(3) . . ?
N2 C6 C7 122.8(3) . . ?
N2 C6 C5 115.6(3) . . ?
C7 C6 C5 121.5(3) . . ?
N3 C11 C12 121.8(3) . . ?
N3 C11 C10 116.3(3) . . ?
C12 C11 C10 121.8(3) . . ?
N3 C15 C14 122.7(3) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C8 C9 C10 118.6(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C16 C16 P002 112.5(3) 2_667 . ?
C16 C16 H16A 109.1 2_667 . ?
P002 C16 H16A 109.1 . . ?
C16 C16 H16B 109.1 2_667 . ?
P002 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N1 C1 C2 123.4(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C6 C7 C8 118.2(3) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C13 C14 C15 118.8(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
O12 C19 C20 108.6(3) . . ?
O12 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
O12 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.3 . . ?
O11 C17 C18 108.7(3) . . ?
O11 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
O11 C17 H17B 110.0 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N017 C015 C016 168.3(8) . . ?
C015 C016 H01A 109.5 . . ?
C015 C016 H01B 109.5 . . ?
H01A C016 H01B 109.5 . . ?
C015 C016 H01C 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 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
O10 P002 O12 C19 -163.2(3) . . . . ?
O11 P002 O12 C19 -38.7(3) . . . . ?
C16 P002 O12 C19 71.4(3) . . . . ?
O12 P002 O10 Dy1 -162.4(4) . . . . ?
O11 P002 O10 Dy1 76.2(5) . . . . ?
C16 P002 O10 Dy1 -39.6(5) . . . . ?
O10 P002 O11 C17 53.1(3) . . . . ?
O12 P002 O11 C17 -66.7(3) . . . . ?
C16 P002 O11 C17 176.8(3) . . . . ?
Dy1 O7 N6 O9 -178.4(3) . . . . ?
Dy1 O7 N6 O8 1.4(3) . . . . ?
Dy1 O8 N6 O9 178.2(3) . . . . ?
Dy1 O8 N6 O7 -1.5(3) . . . . ?
Dy1 O2 N4 O3 -174.7(3) . . . . ?
Dy1 O2 N4 O1 3.6(3) . . . . ?
Dy1 O1 N4 O3 174.4(3) . . . . ?
Dy1 O1 N4 O2 -3.9(3) . . . . ?
C6 N2 C10 C9 -3.2(4) . . . . ?
Dy1 N2 C10 C9 163.2(2) . . . . ?
C6 N2 C10 C11 175.9(3) . . . . ?
Dy1 N2 C10 C11 -17.7(3) . . . . ?
Dy1 O4 N5 O6 174.9(3) . . . . ?
Dy1 O4 N5 O5 -5.5(3) . . . . ?
Dy1 O5 N5 O6 -175.0(3) . . . . ?
Dy1 O5 N5 O4 5.4(3) . . . . ?
C1 N1 C5 C4 2.6(5) . . . . ?
Dy1 N1 C5 C4 -174.2(2) . . . . ?
C1 N1 C5 C6 -176.9(3) . . . . ?
Dy1 N1 C5 C6 6.3(4) . . . . ?
C10 N2 C6 C7 3.8(4) . . . . ?
Dy1 N2 C6 C7 -162.7(2) . . . . ?
C10 N2 C6 C5 -176.1(3) . . . . ?
Dy1 N2 C6 C5 17.4(3) . . . . ?
N1 C5 C6 N2 -15.5(4) . . . . ?
C4 C5 C6 N2 165.0(3) . . . . ?
N1 C5 C6 C7 164.6(3) . . . . ?
C4 C5 C6 C7 -15.0(5) . . . . ?
C15 N3 C11 C12 0.4(5) . . . . ?
Dy1 N3 C11 C12 -171.0(2) . . . . ?
C15 N3 C11 C10 -179.1(3) . . . . ?
Dy1 N3 C11 C10 9.4(3) . . . . ?
N2 C10 C11 N3 5.2(4) . . . . ?
C9 C10 C11 N3 -175.8(3) . . . . ?
N2 C10 C11 C12 -174.3(3) . . . . ?
C9 C10 C11 C12 4.7(5) . . . . ?
C11 N3 C15 C14 -2.2(5) . . . . ?
Dy1 N3 C15 C14 169.2(2) . . . . ?
N2 C10 C9 C8 0.3(5) . . . . ?
C11 C10 C9 C8 -178.7(3) . . . . ?
O10 P002 C16 C16 -65.5(4) . . . 2_667 ?
O12 P002 C16 C16 55.1(3) . . . 2_667 ?
O11 P002 C16 C16 170.9(3) . . . 2_667 ?
C5 N1 C1 C2 -1.2(5) . . . . ?
Dy1 N1 C1 C2 175.6(3) . . . . ?
N1 C5 C4 C3 -2.0(5) . . . . ?
C6 C5 C4 C3 177.5(3) . . . . ?
C10 C9 C8 C7 2.1(5) . . . . ?
N1 C1 C2 C3 -0.9(5) . . . . ?
N2 C6 C7 C8 -1.5(5) . . . . ?
C5 C6 C7 C8 178.4(3) . . . . ?
C9 C8 C7 C6 -1.5(5) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
N3 C15 C14 C13 2.2(5) . . . . ?
C1 C2 C3 C4 1.6(5) . . . . ?
C5 C4 C3 C2 -0.2(5) . . . . ?
C14 C13 C12 C11 -1.3(5) . . . . ?
N3 C11 C12 C13 1.3(5) . . . . ?
C10 C11 C12 C13 -179.2(3) . . . . ?
P002 O12 C19 C20 -142.6(3) . . . . ?
P002 O11 C17 C18 141.1(3) . . . . ?

_refine_diff_density_max         0.569
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.105



####################################################################### 
# 
# 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_lyy-21
_database_code_depnum_ccdc_archive 'CCDC 2390167'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2024-10-11 deposited with the CCDC.	2025-05-19 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         ?
_chemical_formula_sum            'C40 H46 N12 O24 P2 Sm2'
_chemical_formula_weight         1441.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.0168(3)
_cell_length_b                   9.6084(3)
_cell_length_c                   17.2951(4)
_cell_angle_alpha                89.591(2)
_cell_angle_beta                 80.617(2)
_cell_angle_gamma                88.510(3)
_cell_volume                     1313.94(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12798
_cell_measurement_theta_min      5.1090
_cell_measurement_theta_max      74.0890

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_F_000             716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    18.019
_shelx_estimated_absorpt_T_min   0.061
_shelx_estimated_absorpt_T_max   0.173
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14006
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.604
_diffrn_reflns_theta_max         65.000
_diffrn_reflns_theta_full        65.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4473
_reflns_number_gt                4218
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1009P)²] 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         4473
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1057
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_restrained_S_all      0.856
_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
Sm1 Sm 0.47099(3) 0.63961(2) 0.23633(2) 0.02583(12) Uani 1 1 d . . . . .
P1 P 0.53842(14) 0.70500(11) 0.44481(6) 0.0281(2) Uani 1 1 d . . . . .
O10 O 0.4773(5) 0.6895(3) 0.36932(19) 0.0385(8) Uani 1 1 d . . . . .
O11 O 0.4003(4) 0.7869(4) 0.50165(19) 0.0377(8) Uani 1 1 d . . . . .
O12 O 0.6980(4) 0.7949(4) 0.4419(2) 0.0420(8) Uani 1 1 d . . . . .
O1 O 0.1739(5) 0.5894(4) 0.2954(2) 0.0440(8) Uani 1 1 d . . . . .
O7 O 0.5924(5) 0.8173(4) 0.1328(2) 0.0435(9) Uani 1 1 d . . . . .
O2 O 0.3514(5) 0.4313(4) 0.3203(2) 0.0431(9) Uani 1 1 d . . . . .
O4 O 0.7547(5) 0.5638(4) 0.1521(2) 0.0485(9) Uani 1 1 d . . . . .
O8 O 0.6851(5) 0.8262(4) 0.2420(2) 0.0452(9) Uani 1 1 d . . . . .
O5 O 0.7103(5) 0.4834(4) 0.2690(2) 0.0505(9) Uani 1 1 d . . . . .
N2 N 0.2740(5) 0.6870(4) 0.1328(2) 0.0277(8) Uani 1 1 d . . . . .
N3 N 0.2975(5) 0.8716(4) 0.2487(2) 0.0333(9) Uani 1 1 d . . . . .
O3 O 0.0899(6) 0.4216(5) 0.3750(3) 0.0687(13) Uani 1 1 d . . . . .
N1 N 0.4225(5) 0.4346(4) 0.1471(2) 0.0329(8) Uani 1 1 d . . . . .
N4 N 0.2012(6) 0.4786(4) 0.3317(2) 0.0406(10) Uani 1 1 d . . . . .
N6 N 0.6867(5) 0.8746(5) 0.1742(3) 0.0435(10) Uani 1 1 d . . . . .
C11 C 0.2070(6) 0.9122(5) 0.1929(3) 0.0306(9) Uani 1 1 d . . . . .
O9 O 0.7704(6) 0.9740(5) 0.1504(4) 0.0777(16) Uani 1 1 d . . . . .
C10 C 0.2013(6) 0.8139(5) 0.1279(3) 0.0312(10) Uani 1 1 d . . . . .
O6 O 0.9296(6) 0.4110(6) 0.1878(3) 0.0789(15) Uani 1 1 d . . . . .
N5 N 0.8037(6) 0.4852(5) 0.2028(3) 0.0451(11) Uani 1 1 d . . . . .
C16 C 0.5812(6) 0.5416(5) 0.4876(3) 0.0361(11) Uani 1 1 d . . . . .
H16A H 0.659833 0.487416 0.450261 0.043 Uiso 1 1 calc R U . . .
H16B H 0.634464 0.557069 0.533245 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2629(6) 0.5937(5) 0.0765(2) 0.0299(9) Uani 1 1 d . . . . .
C5 C 0.3395(6) 0.4532(5) 0.0857(3) 0.0319(10) Uani 1 1 d . . . . .
C12 C 0.1212(6) 1.0398(5) 0.1977(3) 0.0396(11) Uani 1 1 d . . . . .
H12 H 0.057563 1.065838 0.159272 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1829(7) 0.6250(6) 0.0125(3) 0.0402(11) Uani 1 1 d . . . . .
H7 H 0.175616 0.557990 -0.025248 0.048 Uiso 1 1 calc R U . . .
C15 C 0.3034(7) 0.9584(5) 0.3083(3) 0.0420(12) Uani 1 1 d . . . . .
H15 H 0.365396 0.930445 0.346912 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3255(7) 0.3452(5) 0.0347(3) 0.0429(12) Uani 1 1 d . . . . .
H4 H 0.269111 0.359530 -0.007668 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3958(8) 0.2161(6) 0.0473(3) 0.0458(13) Uani 1 1 d . . . . .
H3 H 0.386055 0.142369 0.013934 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2229(7) 1.0863(5) 0.3153(3) 0.0441(12) Uani 1 1 d . . . . .
H14 H 0.231155 1.143790 0.357500 0.053 Uiso 1 1 calc R U . . .
C1 C 0.4905(7) 0.3090(5) 0.1581(3) 0.0399(11) Uani 1 1 d . . . . .
H1 H 0.547484 0.295978 0.200421 0.048 Uiso 1 1 calc R U . . .
C9 C 0.1243(8) 0.8521(6) 0.0637(3) 0.0474(13) Uani 1 1 d . . . . .
H9 H 0.079592 0.941710 0.060150 0.057 Uiso 1 1 calc R U . . .
C19 C 0.8674(7) 0.7543(6) 0.3993(3) 0.0462(13) Uani 1 1 d . . . . .
H19A H 0.870071 0.656687 0.385070 0.055 Uiso 1 1 calc R U . . .
H19B H 0.893122 0.808910 0.351620 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4280(8) 0.8345(7) 0.5783(3) 0.0545(15) Uani 1 1 d . . . . .
H17A H 0.484302 0.923023 0.572895 0.065 Uiso 1 1 calc R U . . .
H17B H 0.499850 0.767633 0.600401 0.065 Uiso 1 1 calc R U . . .
C8 C 0.1150(8) 0.7566(6) 0.0061(3) 0.0487(14) Uani 1 1 d . . . . .
H8 H 0.063494 0.780618 -0.036733 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4794(8) 0.1980(5) 0.1092(3) 0.0444(12) Uani 1 1 d . . . . .
H2 H 0.528530 0.111994 0.118417 0.053 Uiso 1 1 calc R U . . .
C13 C 0.1302(7) 1.1276(5) 0.2591(3) 0.0436(12) Uani 1 1 d . . . . .
H13 H 0.074156 1.213856 0.262334 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2654(11) 0.8502(9) 0.6302(4) 0.076(2) Uani 1 1 d . . . . .
H18A H 0.216493 0.760415 0.640485 0.114 Uiso 1 1 calc R U . . .
H18B H 0.190672 0.909034 0.605669 0.114 Uiso 1 1 calc R U . . .
H18C H 0.282379 0.891311 0.678690 0.114 Uiso 1 1 calc R U . . .
C20 C 0.9923(8) 0.7791(9) 0.4505(4) 0.0670(18) Uani 1 1 d . . . . .
H20A H 1.104124 0.764909 0.421557 0.101 Uiso 1 1 calc R U . . .
H20B H 0.975297 0.715537 0.494029 0.101 Uiso 1 1 calc R U . . .
H20C H 0.979198 0.872981 0.469558 0.101 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
Sm1 O10 2.362(3) . ?
Sm1 O1 2.492(4) . ?
Sm1 O8 2.527(4) . ?
Sm1 O5 2.539(4) . ?
Sm1 O7 2.558(4) . ?
Sm1 O2 2.577(4) . ?
Sm1 O4 2.584(4) . ?
Sm1 N1 2.587(4) . ?
Sm1 N3 2.588(4) . ?
Sm1 N2 2.604(4) . ?
Sm1 N4 2.961(4) . ?
Sm1 N6 2.968(4) . ?
P1 O10 1.477(3) . ?
P1 O12 1.556(4) . ?
P1 O11 1.557(3) . ?
P1 C16 1.780(5) . ?
O11 C17 1.457(6) . ?
O12 C19 1.480(6) . ?
O1 N4 1.265(6) . ?
O7 N6 1.261(6) . ?
O2 N4 1.261(6) . ?
O4 N5 1.257(6) . ?
O8 N6 1.257(6) . ?
O5 N5 1.263(6) . ?
N2 C6 1.344(6) . ?
N2 C10 1.346(6) . ?
N3 C15 1.338(6) . ?
N3 C11 1.347(6) . ?
O3 N4 1.208(6) . ?
N1 C1 1.336(6) . ?
N1 C5 1.350(6) . ?
N6 O9 1.212(6) . ?
C11 C12 1.386(7) . ?
C11 C10 1.481(6) . ?
C10 C9 1.397(7) . ?
O6 N5 1.214(6) . ?
C16 C16 1.545(10) 2_666 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C6 C7 1.393(7) . ?
C6 C5 1.487(7) . ?
C5 C4 1.385(7) . ?
C12 C13 1.373(8) . ?
C12 H12 0.9300 . ?
C7 C8 1.374(8) . ?
C7 H7 0.9300 . ?
C15 C14 1.369(7) . ?
C15 H15 0.9300 . ?
C4 C3 1.379(8) . ?
C4 H4 0.9300 . ?
C3 C2 1.361(8) . ?
C3 H3 0.9300 . ?
C14 C13 1.369(8) . ?
C14 H14 0.9300 . ?
C1 C2 1.380(7) . ?
C1 H1 0.9300 . ?
C9 C8 1.372(8) . ?
C9 H9 0.9300 . ?
C19 C20 1.466(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C17 C18 1.462(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C8 H8 0.9300 . ?
C2 H2 0.9300 . ?
C13 H13 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
O10 Sm1 O1 79.43(13) . . ?
O10 Sm1 O8 71.75(12) . . ?
O1 Sm1 O8 138.61(13) . . ?
O10 Sm1 O5 76.50(12) . . ?
O1 Sm1 O5 119.47(12) . . ?
O8 Sm1 O5 82.17(13) . . ?
O10 Sm1 O7 118.31(12) . . ?
O1 Sm1 O7 131.38(12) . . ?
O8 Sm1 O7 49.83(12) . . ?
O5 Sm1 O7 108.91(13) . . ?
O10 Sm1 O2 71.39(12) . . ?
O1 Sm1 O2 50.02(13) . . ?
O8 Sm1 O2 137.71(12) . . ?
O5 Sm1 O2 69.73(13) . . ?
O7 Sm1 O2 169.99(12) . . ?
O10 Sm1 O4 116.63(12) . . ?
O1 Sm1 O4 150.34(13) . . ?
O8 Sm1 O4 70.88(13) . . ?
O5 Sm1 O4 49.33(13) . . ?
O7 Sm1 O4 65.32(13) . . ?
O2 Sm1 O4 108.93(12) . . ?
O10 Sm1 N1 140.55(12) . . ?
O1 Sm1 N1 81.52(12) . . ?
O8 Sm1 N1 138.74(13) . . ?
O5 Sm1 N1 83.48(13) . . ?
O7 Sm1 N1 100.17(12) . . ?
O2 Sm1 N1 69.88(12) . . ?
O4 Sm1 N1 70.42(12) . . ?
O10 Sm1 N3 80.64(12) . . ?
O1 Sm1 N3 71.58(12) . . ?
O8 Sm1 N3 74.88(12) . . ?
O5 Sm1 N3 151.66(14) . . ?
O7 Sm1 N3 68.03(13) . . ?
O2 Sm1 N3 118.13(13) . . ?
O4 Sm1 N3 132.94(13) . . ?
N1 Sm1 N3 124.82(12) . . ?
O10 Sm1 N2 138.48(12) . . ?
O1 Sm1 N2 70.68(12) . . ?
O8 Sm1 N2 113.95(12) . . ?
O5 Sm1 N2 143.67(12) . . ?
O7 Sm1 N2 67.61(12) . . ?
O2 Sm1 N2 107.26(12) . . ?
O4 Sm1 N2 103.25(12) . . ?
N1 Sm1 N2 62.72(12) . . ?
N3 Sm1 N2 63.14(12) . . ?
O10 Sm1 N4 72.56(12) . . ?
O1 Sm1 N4 24.97(12) . . ?
O8 Sm1 N4 143.92(12) . . ?
O5 Sm1 N4 94.54(13) . . ?
O7 Sm1 N4 155.69(13) . . ?
O2 Sm1 N4 25.12(12) . . ?
O4 Sm1 N4 131.95(12) . . ?
N1 Sm1 N4 75.62(12) . . ?
N3 Sm1 N4 94.36(13) . . ?
N2 Sm1 N4 89.79(12) . . ?
O10 Sm1 N6 94.95(13) . . ?
O1 Sm1 N6 140.93(12) . . ?
O8 Sm1 N6 24.82(13) . . ?
O5 Sm1 N6 96.03(13) . . ?
O7 Sm1 N6 25.00(13) . . ?
O2 Sm1 N6 161.92(14) . . ?
O4 Sm1 N6 65.92(12) . . ?
N1 Sm1 N6 120.95(13) . . ?
N3 Sm1 N6 69.36(12) . . ?
N2 Sm1 N6 90.82(12) . . ?
N4 Sm1 N6 161.25(13) . . ?
O10 P1 O12 115.3(2) . . ?
O10 P1 O11 108.10(19) . . ?
O12 P1 O11 103.48(18) . . ?
O10 P1 C16 112.4(2) . . ?
O12 P1 C16 107.7(2) . . ?
O11 P1 C16 109.4(2) . . ?
P1 O10 Sm1 161.4(2) . . ?
C17 O11 P1 122.4(3) . . ?
C19 O12 P1 123.9(3) . . ?
N4 O1 Sm1 98.7(3) . . ?
N6 O7 Sm1 96.0(3) . . ?
N4 O2 Sm1 94.7(3) . . ?
N5 O4 Sm1 96.2(3) . . ?
N6 O8 Sm1 97.6(3) . . ?
N5 O5 Sm1 98.2(3) . . ?
C6 N2 C10 118.4(4) . . ?
C6 N2 Sm1 120.9(3) . . ?
C10 N2 Sm1 119.9(3) . . ?
C15 N3 C11 118.2(4) . . ?
C15 N3 Sm1 120.8(3) . . ?
C11 N3 Sm1 121.0(3) . . ?
C1 N1 C5 118.6(4) . . ?
C1 N1 Sm1 119.8(3) . . ?
C5 N1 Sm1 121.5(3) . . ?
O3 N4 O2 121.9(5) . . ?
O3 N4 O1 121.9(5) . . ?
O2 N4 O1 116.2(4) . . ?
O3 N4 Sm1 174.7(4) . . ?
O2 N4 Sm1 60.2(2) . . ?
O1 N4 Sm1 56.3(2) . . ?
O9 N6 O8 121.9(5) . . ?
O9 N6 O7 121.5(5) . . ?
O8 N6 O7 116.6(4) . . ?
O9 N6 Sm1 177.6(4) . . ?
O8 N6 Sm1 57.6(2) . . ?
O7 N6 Sm1 59.0(2) . . ?
N3 C11 C12 120.9(4) . . ?
N3 C11 C10 117.2(4) . . ?
C12 C11 C10 122.0(4) . . ?
N2 C10 C9 121.4(4) . . ?
N2 C10 C11 117.4(4) . . ?
C9 C10 C11 121.2(5) . . ?
O6 N5 O4 121.8(5) . . ?
O6 N5 O5 122.0(5) . . ?
O4 N5 O5 116.1(4) . . ?
O6 N5 Sm1 173.4(4) . . ?
O4 N5 Sm1 59.2(2) . . ?
O5 N5 Sm1 57.1(2) . . ?
C16 C16 P1 111.9(5) 2_666 . ?
C16 C16 H16A 109.2 2_666 . ?
P1 C16 H16A 109.2 . . ?
C16 C16 H16B 109.2 2_666 . ?
P1 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N2 C6 C7 122.4(4) . . ?
N2 C6 C5 116.7(4) . . ?
C7 C6 C5 121.0(4) . . ?
N1 C5 C4 121.0(5) . . ?
N1 C5 C6 116.9(4) . . ?
C4 C5 C6 122.1(4) . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C8 C7 C6 118.9(5) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
N3 C15 C14 123.5(5) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C13 C14 C15 118.6(5) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N1 C1 C2 122.6(5) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C8 C9 C10 119.7(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C20 C19 O12 108.4(5) . . ?
C20 C19 H19A 110.0 . . ?
O12 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
O12 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
O11 C17 C18 109.5(6) . . ?
O11 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
O11 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C9 C8 C7 119.1(5) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C14 C13 C12 119.0(5) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
O12 P1 O10 Sm1 54.6(7) . . . . ?
O11 P1 O10 Sm1 169.8(6) . . . . ?
C16 P1 O10 Sm1 -69.3(7) . . . . ?
O10 P1 O11 C17 -172.7(4) . . . . ?
O12 P1 O11 C17 -50.0(5) . . . . ?
C16 P1 O11 C17 64.6(5) . . . . ?
O10 P1 O12 C19 -66.7(4) . . . . ?
O11 P1 O12 C19 175.5(4) . . . . ?
C16 P1 O12 C19 59.7(5) . . . . ?
Sm1 O2 N4 O3 -174.3(4) . . . . ?
Sm1 O2 N4 O1 5.5(4) . . . . ?
Sm1 O1 N4 O3 174.0(4) . . . . ?
Sm1 O1 N4 O2 -5.7(4) . . . . ?
Sm1 O8 N6 O9 177.2(5) . . . . ?
Sm1 O8 N6 O7 -0.7(5) . . . . ?
Sm1 O7 N6 O9 -177.2(5) . . . . ?
Sm1 O7 N6 O8 0.7(5) . . . . ?
C15 N3 C11 C12 -0.6(7) . . . . ?
Sm1 N3 C11 C12 -176.6(3) . . . . ?
C15 N3 C11 C10 -179.6(4) . . . . ?
Sm1 N3 C11 C10 4.4(5) . . . . ?
C6 N2 C10 C9 -3.7(7) . . . . ?
Sm1 N2 C10 C9 166.6(4) . . . . ?
C6 N2 C10 C11 176.7(4) . . . . ?
Sm1 N2 C10 C11 -13.0(5) . . . . ?
N3 C11 C10 N2 5.8(6) . . . . ?
C12 C11 C10 N2 -173.2(4) . . . . ?
N3 C11 C10 C9 -173.9(5) . . . . ?
C12 C11 C10 C9 7.2(7) . . . . ?
Sm1 O4 N5 O6 172.4(5) . . . . ?
Sm1 O4 N5 O5 -4.5(5) . . . . ?
Sm1 O5 N5 O6 -172.3(5) . . . . ?
Sm1 O5 N5 O4 4.6(5) . . . . ?
O10 P1 C16 C16 -66.2(5) . . . 2_666 ?
O12 P1 C16 C16 165.7(4) . . . 2_666 ?
O11 P1 C16 C16 53.9(5) . . . 2_666 ?
C10 N2 C6 C7 1.7(7) . . . . ?
Sm1 N2 C6 C7 -168.5(4) . . . . ?
C10 N2 C6 C5 -177.8(4) . . . . ?
Sm1 N2 C6 C5 12.0(5) . . . . ?
C1 N1 C5 C4 -0.4(7) . . . . ?
Sm1 N1 C5 C4 175.0(4) . . . . ?
C1 N1 C5 C6 178.8(4) . . . . ?
Sm1 N1 C5 C6 -5.8(5) . . . . ?
N2 C6 C5 N1 -4.1(6) . . . . ?
C7 C6 C5 N1 176.4(4) . . . . ?
N2 C6 C5 C4 175.1(4) . . . . ?
C7 C6 C5 C4 -4.4(7) . . . . ?
N3 C11 C12 C13 1.1(8) . . . . ?
C10 C11 C12 C13 -180.0(5) . . . . ?
N2 C6 C7 C8 1.0(8) . . . . ?
C5 C6 C7 C8 -179.5(5) . . . . ?
C11 N3 C15 C14 -0.3(8) . . . . ?
Sm1 N3 C15 C14 175.8(4) . . . . ?
N1 C5 C4 C3 0.7(8) . . . . ?
C6 C5 C4 C3 -178.5(5) . . . . ?
C5 C4 C3 C2 -0.8(8) . . . . ?
N3 C15 C14 C13 0.6(9) . . . . ?
C5 N1 C1 C2 0.1(8) . . . . ?
Sm1 N1 C1 C2 -175.3(4) . . . . ?
N2 C10 C9 C8 3.1(8) . . . . ?
C11 C10 C9 C8 -177.3(5) . . . . ?
P1 O12 C19 C20 -134.2(5) . . . . ?
P1 O11 C17 C18 -155.0(5) . . . . ?
C10 C9 C8 C7 -0.4(9) . . . . ?
C6 C7 C8 C9 -1.6(9) . . . . ?
C4 C3 C2 C1 0.6(8) . . . . ?
N1 C1 C2 C3 -0.2(8) . . . . ?
C15 C14 C13 C12 0.0(8) . . . . ?
C11 C12 C13 C14 -0.8(8) . . . . ?

_refine_diff_density_max         1.238
_refine_diff_density_min         -2.432
_refine_diff_density_rms         0.131



####################################################################### 
# 
# 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_lyy_19
_database_code_depnum_ccdc_archive 'CCDC 2390165'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2024-10-11 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
_audit_creation_date             2023-04-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H46 N12 O24 P2 Pr2'
_chemical_formula_sum            'C40 H46 N12 O24 P2 Pr2'
_chemical_formula_weight         1422.65
_chemical_melting_point          ?
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'
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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8967(4)
_cell_length_b                   9.5332(6)
_cell_length_c                   17.4234(11)
_cell_angle_alpha                90.258(2)
_cell_angle_beta                 99.405(2)
_cell_angle_gamma                91.483(2)
_cell_volume                     1293.53(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12798
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      74.0890
_cell_measurement_theta_min      5.1090
_shelx_estimated_absorpt_T_max   0.688
_shelx_estimated_absorpt_T_min   0.583
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  0.1053
_exptl_absorpt_correction_T_min  0.0502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24429
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.625
_diffrn_reflns_theta_min         2.137
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7049
_reflns_number_total             8688
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.168
_refine_diff_density_min         -2.762
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         8688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+0.9628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0940
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C19(H19A,H19B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C4(H4), C15(H15), C2(H2), C12(H12), C7(H7), C14(H14),
 C13(H13), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Pr01 Pr 0.47771(2) 0.36378(2) 0.76454(2) 0.01955(5) Uani 1 1 d . . . . .
P002 P 0.54156(9) 0.29443(8) 0.55414(4) 0.02034(13) Uani 1 1 d . . . . .
N1 N 0.4253(3) 0.5692(3) 0.85761(14) 0.0244(5) Uani 1 1 d . . . . .
O12 O 0.4005(3) 0.2096(2) 0.49828(12) 0.0251(4) Uani 1 1 d . . . . .
O8 O 0.3539(3) 0.5759(2) 0.68187(13) 0.0299(5) Uani 1 1 d . . . . .
O2 O 0.6905(3) 0.1687(3) 0.75341(13) 0.0324(5) Uani 1 1 d . . . . .
O7 O 0.1718(3) 0.4169(3) 0.70686(13) 0.0311(5) Uani 1 1 d . . . . .
O4 O 0.7691(3) 0.4348(3) 0.84850(13) 0.0317(5) Uani 1 1 d . . . . .
O1 O 0.6024(3) 0.1756(3) 0.86414(12) 0.0296(5) Uani 1 1 d . . . . .
O9 O 0.0887(4) 0.5820(3) 0.62385(16) 0.0433(6) Uani 1 1 d . . . . .
O11 O 0.7035(3) 0.2040(2) 0.55694(13) 0.0280(4) Uani 1 1 d . . . . .
O10 O 0.4804(3) 0.3140(2) 0.62915(12) 0.0268(4) Uani 1 1 d . . . . .
O5 O 0.7221(3) 0.5294(3) 0.73494(14) 0.0351(5) Uani 1 1 d . . . . .
O3 O 0.7701(4) 0.0101(3) 0.83951(19) 0.0483(7) Uani 1 1 d . . . . .
N6 N 0.2008(4) 0.5266(3) 0.66969(15) 0.0284(5) Uani 1 1 d . . . . .
N2 N 0.2762(3) 0.3126(3) 0.86914(13) 0.0211(4) Uani 1 1 d . . . . .
O6 O 0.9446(4) 0.5968(3) 0.81955(19) 0.0507(7) Uani 1 1 d . . . . .
N4 N 0.6916(3) 0.1159(3) 0.81997(17) 0.0294(5) Uani 1 1 d . . . . .
N3 N 0.2952(3) 0.1297(3) 0.75086(14) 0.0234(5) Uani 1 1 d . . . . .
N5 N 0.8172(4) 0.5225(3) 0.80106(17) 0.0313(6) Uani 1 1 d . . . . .
C3 C 0.3953(4) 0.7887(3) 0.95909(18) 0.0302(6) Uani 1 1 d . . . . .
H3 H 0.384967 0.862204 0.993151 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2090(3) 0.0854(3) 0.80684(16) 0.0217(5) Uani 1 1 d . . . . .
C10 C 0.2026(4) 0.1845(3) 0.87255(16) 0.0230(5) Uani 1 1 d . . . . .
C16 C 0.5827(4) 0.4584(3) 0.50999(18) 0.0269(6) Uani 1 1 d . . . . .
H16A H 0.666923 0.513356 0.545335 0.032 Uiso 1 1 calc R U . . .
H16B H 0.629941 0.441240 0.462904 0.032 Uiso 1 1 calc R U . . .
C1 C 0.4938(4) 0.6966(3) 0.84828(18) 0.0287(6) Uani 1 1 d . . . . .
H1 H 0.552522 0.710036 0.806665 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3239(4) 0.6577(3) 0.97005(17) 0.0270(6) Uani 1 1 d . . . . .
H4 H 0.266009 0.642178 1.011742 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3397(4) 0.5491(3) 0.91800(16) 0.0222(5) Uani 1 1 d . . . . .
C6 C 0.2628(4) 0.4073(3) 0.92541(16) 0.0219(5) Uani 1 1 d . . . . .
C19 C 0.4273(4) 0.1604(4) 0.42163(18) 0.0323(7) Uani 1 1 d . . . . .
H19A H 0.483590 0.070842 0.426173 0.039 Uiso 1 1 calc R U . . .
H19B H 0.499465 0.227277 0.399152 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3000(4) 0.0438(3) 0.68976(18) 0.0285(6) Uani 1 1 d . . . . .
H15 H 0.360154 0.074223 0.650997 0.034 Uiso 1 1 calc R U . . .
C2 C 0.4820(4) 0.8094(3) 0.89714(18) 0.0296(6) Uani 1 1 d . . . . .
H2 H 0.530892 0.896570 0.888563 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1268(4) -0.0463(3) 0.80281(18) 0.0261(6) Uani 1 1 d . . . . .
H12 H 0.067833 -0.075092 0.842262 0.031 Uiso 1 1 calc R U . . .
C17 C 0.8726(4) 0.2483(4) 0.60075(19) 0.0297(6) Uani 1 1 d . . . . .
H17A H 0.899833 0.192459 0.647322 0.036 Uiso 1 1 calc R U . . .
H17B H 0.871493 0.346179 0.616098 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1798(4) 0.3750(3) 0.98828(17) 0.0272(6) Uani 1 1 d . . . . .
H7 H 0.171636 0.442173 1.026298 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2200(4) -0.0872(3) 0.68184(19) 0.0295(6) Uani 1 1 d . . . . .
H14 H 0.224476 -0.142967 0.638300 0.035 Uiso 1 1 calc R U . . .
C20 C 0.2553(5) 0.1452(5) 0.3711(2) 0.0441(9) Uani 1 1 d . . . . .
H20A H 0.269303 0.111648 0.320556 0.066 Uiso 1 1 calc R U . . .
H20B H 0.201593 0.234623 0.366260 0.066 Uiso 1 1 calc R U . . .
H20C H 0.184571 0.079519 0.394120 0.066 Uiso 1 1 calc R U . . .
C13 C 0.1334(4) -0.1337(3) 0.7400(2) 0.0291(6) Uani 1 1 d . . . . .
H13 H 0.080349 -0.222240 0.736926 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1102(5) 0.2419(4) 0.99291(19) 0.0334(7) Uani 1 1 d . . . . .
H8 H 0.056824 0.217382 1.034901 0.040 Uiso 1 1 calc R U . . .
C9 C 0.1204(4) 0.1451(4) 0.93473(19) 0.0313(6) Uani 1 1 d . . . . .
H9 H 0.073388 0.055012 0.936869 0.038 Uiso 1 1 calc R U . . .
C18 C 1.0030(4) 0.2279(5) 0.5489(2) 0.0420(9) Uani 1 1 d . . . . .
H18A H 0.982719 0.291721 0.506114 0.063 Uiso 1 1 calc R U . . .
H18B H 0.994210 0.133205 0.529440 0.063 Uiso 1 1 calc R U . . .
H18C H 1.115829 0.245730 0.577820 0.063 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
Pr01 N1 2.621(2) . ?
Pr01 O8 2.606(2) . ?
Pr01 O2 2.566(2) . ?
Pr01 O7 2.525(2) . ?
Pr01 O4 2.589(2) . ?
Pr01 O1 2.600(2) . ?
Pr01 O10 2.4076(19) . ?
Pr01 O5 2.580(2) . ?
Pr01 N6 2.990(3) . ?
Pr01 N2 2.647(2) . ?
Pr01 N4 3.011(3) . ?
Pr01 N3 2.613(2) . ?
P002 O12 1.560(2) . ?
P002 O11 1.555(2) . ?
P002 O10 1.478(2) . ?
P002 C16 1.791(3) . ?
N1 C1 1.339(4) . ?
N1 C5 1.352(4) . ?
O12 C19 1.463(3) . ?
O8 N6 1.270(4) . ?
O2 N4 1.265(4) . ?
O7 N6 1.268(4) . ?
O4 N5 1.272(4) . ?
O1 N4 1.267(3) . ?
O9 N6 1.223(4) . ?
O11 C17 1.477(4) . ?
O5 N5 1.271(4) . ?
O3 N4 1.218(4) . ?
N2 C10 1.345(4) . ?
N2 C6 1.349(3) . ?
O6 N5 1.214(4) . ?
N3 C11 1.341(4) . ?
N3 C15 1.346(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(5) . ?
C3 C2 1.382(5) . ?
C11 C10 1.490(4) . ?
C11 C12 1.394(4) . ?
C10 C9 1.399(4) . ?
C16 C16 1.537(6) 2_666 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C1 H1 0.9300 . ?
C1 C2 1.383(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(4) . ?
C5 C6 1.482(4) . ?
C6 C7 1.397(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.497(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.382(4) . ?
C2 H2 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.381(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.492(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.381(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C13 H13 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.381(4) . ?
C9 H9 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
N1 Pr01 N6 76.25(7) . . ?
N1 Pr01 N2 61.90(8) . . ?
N1 Pr01 N4 122.55(8) . . ?
O8 Pr01 N1 70.67(7) . . ?
O8 Pr01 N6 25.05(8) . . ?
O8 Pr01 N2 107.62(7) . . ?
O8 Pr01 N4 161.57(8) . . ?
O8 Pr01 N3 117.38(8) . . ?
O2 Pr01 N1 140.65(8) . . ?
O2 Pr01 O8 137.20(7) . . ?
O2 Pr01 O4 71.68(8) . . ?
O2 Pr01 O1 49.33(7) . . ?
O2 Pr01 O5 84.54(8) . . ?
O2 Pr01 N6 141.94(7) . . ?
O2 Pr01 N2 113.52(8) . . ?
O2 Pr01 N4 24.60(7) . . ?
O2 Pr01 N3 74.27(8) . . ?
O7 Pr01 N1 80.72(8) . . ?
O7 Pr01 O8 49.70(8) . . ?
O7 Pr01 O2 137.18(8) . . ?
O7 Pr01 O4 151.01(8) . . ?
O7 Pr01 O1 131.15(8) . . ?
O7 Pr01 O5 118.91(8) . . ?
O7 Pr01 N6 24.80(8) . . ?
O7 Pr01 N2 70.71(7) . . ?
O7 Pr01 N4 139.38(8) . . ?
O7 Pr01 N3 71.17(8) . . ?
O4 Pr01 N1 71.91(8) . . ?
O4 Pr01 O8 110.16(8) . . ?
O4 Pr01 O1 65.45(8) . . ?
O4 Pr01 N6 133.34(8) . . ?
O4 Pr01 N2 103.29(7) . . ?
O4 Pr01 N4 66.92(8) . . ?
O4 Pr01 N3 132.46(8) . . ?
O1 Pr01 N1 101.18(7) . . ?
O1 Pr01 O8 171.82(7) . . ?
O1 Pr01 N6 155.71(8) . . ?
O1 Pr01 N2 67.93(7) . . ?
O1 Pr01 N4 24.74(7) . . ?
O1 Pr01 N3 67.28(8) . . ?
O10 Pr01 N1 141.10(8) . . ?
O10 Pr01 O8 70.92(7) . . ?
O10 Pr01 O2 70.86(7) . . ?
O10 Pr01 O7 79.34(8) . . ?
O10 Pr01 O4 116.73(8) . . ?
O10 Pr01 O1 117.08(7) . . ?
O10 Pr01 O5 78.00(8) . . ?
O10 Pr01 N6 71.67(7) . . ?
O10 Pr01 N2 138.06(8) . . ?
O10 Pr01 N4 93.75(8) . . ?
O10 Pr01 N3 80.89(8) . . ?
O5 Pr01 N1 83.02(8) . . ?
O5 Pr01 O8 69.32(8) . . ?
O5 Pr01 O4 49.36(8) . . ?
O5 Pr01 O1 109.68(8) . . ?
O5 Pr01 N6 94.11(8) . . ?
O5 Pr01 N2 142.44(8) . . ?
O5 Pr01 N4 98.11(8) . . ?
O5 Pr01 N3 154.00(8) . . ?
N6 Pr01 N4 158.61(8) . . ?
N2 Pr01 N6 90.35(7) . . ?
N2 Pr01 N4 90.58(7) . . ?
N3 Pr01 N1 122.95(8) . . ?
N3 Pr01 N6 93.50(8) . . ?
N3 Pr01 N2 62.23(7) . . ?
N3 Pr01 N4 68.22(8) . . ?
O12 P002 C16 108.99(14) . . ?
O11 P002 O12 103.44(12) . . ?
O11 P002 C16 107.99(14) . . ?
O10 P002 O12 108.27(12) . . ?
O10 P002 O11 115.68(13) . . ?
O10 P002 C16 111.99(14) . . ?
C1 N1 Pr01 119.26(19) . . ?
C1 N1 C5 118.5(2) . . ?
C5 N1 Pr01 122.16(19) . . ?
C19 O12 P002 122.3(2) . . ?
N6 O8 Pr01 94.65(17) . . ?
N4 O2 Pr01 97.79(17) . . ?
N6 O7 Pr01 98.56(18) . . ?
N5 O4 Pr01 96.81(17) . . ?
N4 O1 Pr01 96.08(17) . . ?
C17 O11 P002 122.35(19) . . ?
P002 O10 Pr01 161.42(14) . . ?
N5 O5 Pr01 97.25(18) . . ?
O8 N6 Pr01 60.30(15) . . ?
O7 N6 Pr01 56.64(15) . . ?
O7 N6 O8 116.4(3) . . ?
O9 N6 Pr01 172.3(2) . . ?
O9 N6 O8 121.3(3) . . ?
O9 N6 O7 122.3(3) . . ?
C10 N2 Pr01 119.83(17) . . ?
C10 N2 C6 118.8(2) . . ?
C6 N2 Pr01 120.87(19) . . ?
O2 N4 Pr01 57.60(15) . . ?
O2 N4 O1 116.7(3) . . ?
O1 N4 Pr01 59.18(15) . . ?
O3 N4 Pr01 175.8(2) . . ?
O3 N4 O2 121.5(3) . . ?
O3 N4 O1 121.8(3) . . ?
C11 N3 Pr01 121.84(18) . . ?
C11 N3 C15 118.3(3) . . ?
C15 N3 Pr01 119.6(2) . . ?
O4 N5 Pr01 58.44(15) . . ?
O5 N5 Pr01 58.04(15) . . ?
O5 N5 O4 116.2(3) . . ?
O6 N5 Pr01 173.1(2) . . ?
O6 N5 O4 121.0(3) . . ?
O6 N5 O5 122.8(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.5(3) . . ?
N3 C11 C10 116.8(2) . . ?
N3 C11 C12 121.5(3) . . ?
C12 C11 C10 121.7(3) . . ?
N2 C10 C11 117.6(2) . . ?
N2 C10 C9 121.7(3) . . ?
C9 C10 C11 120.6(3) . . ?
P002 C16 H16A 109.4 . . ?
P002 C16 H16B 109.4 . . ?
C16 C16 P002 111.0(3) 2_666 . ?
C16 C16 H16A 109.4 2_666 . ?
C16 C16 H16B 109.4 2_666 . ?
H16A C16 H16B 108.0 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(3) . . ?
C2 C1 H1 118.2 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.1(3) . . ?
N1 C5 C6 116.8(2) . . ?
C4 C5 C6 122.1(3) . . ?
N2 C6 C5 117.2(2) . . ?
N2 C6 C7 122.1(3) . . ?
C7 C6 C5 120.7(3) . . ?
O12 C19 H19A 110.1 . . ?
O12 C19 H19B 110.1 . . ?
O12 C19 C20 107.8(3) . . ?
H19A C19 H19B 108.5 . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
N3 C15 H15 118.4 . . ?
N3 C15 C14 123.2(3) . . ?
C14 C15 H15 118.4 . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
O11 C17 H17A 110.2 . . ?
O11 C17 H17B 110.2 . . ?
O11 C17 C18 107.7(3) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.8(3) . . ?
C8 C7 H7 120.6 . . ?
C15 C14 H14 120.7 . . ?
C13 C14 C15 118.5(3) . . ?
C13 C14 H14 120.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C10 C9 H9 120.5 . . ?
C8 C9 C10 119.0(3) . . ?
C8 C9 H9 120.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Pr01 N1 C1 C2 -176.1(2) . . . . ?
Pr01 N1 C5 C4 175.4(2) . . . . ?
Pr01 N1 C5 C6 -5.2(3) . . . . ?
Pr01 O8 N6 O7 8.0(2) . . . . ?
Pr01 O8 N6 O9 -171.3(2) . . . . ?
Pr01 O2 N4 O1 -2.5(3) . . . . ?
Pr01 O2 N4 O3 175.2(3) . . . . ?
Pr01 O7 N6 O8 -8.4(3) . . . . ?
Pr01 O7 N6 O9 170.9(2) . . . . ?
Pr01 O4 N5 O5 -6.3(3) . . . . ?
Pr01 O4 N5 O6 171.9(3) . . . . ?
Pr01 O1 N4 O2 2.5(3) . . . . ?
Pr01 O1 N4 O3 -175.2(3) . . . . ?
Pr01 O5 N5 O4 6.4(3) . . . . ?
Pr01 O5 N5 O6 -171.9(3) . . . . ?
Pr01 N2 C10 C11 -12.2(3) . . . . ?
Pr01 N2 C10 C9 168.6(2) . . . . ?
Pr01 N2 C6 C5 10.6(3) . . . . ?
Pr01 N2 C6 C7 -169.7(2) . . . . ?
Pr01 N3 C11 C10 8.0(3) . . . . ?
Pr01 N3 C11 C12 -173.2(2) . . . . ?
Pr01 N3 C15 C14 174.0(3) . . . . ?
P002 O12 C19 C20 -154.2(3) . . . . ?
P002 O11 C17 C18 -132.8(3) . . . . ?
N1 C1 C2 C3 0.3(5) . . . . ?
N1 C5 C6 N2 -3.6(4) . . . . ?
N1 C5 C6 C7 176.7(3) . . . . ?
O12 P002 O11 C17 177.0(2) . . . . ?
O12 P002 O10 Pr01 163.7(4) . . . . ?
O12 P002 C16 C16 56.8(3) . . . 2_666 ?
O11 P002 O12 C19 -50.7(3) . . . . ?
O11 P002 O10 Pr01 48.2(5) . . . . ?
O11 P002 C16 C16 168.5(3) . . . 2_666 ?
O10 P002 O12 C19 -173.9(2) . . . . ?
O10 P002 O11 C17 -64.8(3) . . . . ?
O10 P002 C16 C16 -63.0(3) . . . 2_666 ?
N2 C10 C9 C8 2.0(5) . . . . ?
N2 C6 C7 C8 0.3(5) . . . . ?
N3 C11 C10 N2 3.0(4) . . . . ?
N3 C11 C10 C9 -177.8(3) . . . . ?
N3 C11 C12 C13 -0.1(4) . . . . ?
N3 C15 C14 C13 -1.2(5) . . . . ?
C3 C4 C5 N1 0.8(5) . . . . ?
C3 C4 C5 C6 -178.6(3) . . . . ?
C11 N3 C15 C14 0.3(5) . . . . ?
C11 C10 C9 C8 -177.1(3) . . . . ?
C11 C12 C13 C14 -0.8(5) . . . . ?
C10 N2 C6 C5 -177.6(2) . . . . ?
C10 N2 C6 C7 2.1(4) . . . . ?
C10 C11 C12 C13 178.7(3) . . . . ?
C16 P002 O12 C19 64.0(3) . . . . ?
C16 P002 O11 C17 61.6(3) . . . . ?
C16 P002 O10 Pr01 -76.1(5) . . . . ?
C1 N1 C5 C4 -0.6(4) . . . . ?
C1 N1 C5 C6 178.8(3) . . . . ?
C4 C3 C2 C1 -0.1(5) . . . . ?
C4 C5 C6 N2 175.8(3) . . . . ?
C4 C5 C6 C7 -3.9(4) . . . . ?
C5 N1 C1 C2 0.0(5) . . . . ?
C5 C6 C7 C8 -180.0(3) . . . . ?
C6 N2 C10 C11 175.9(2) . . . . ?
C6 N2 C10 C9 -3.3(4) . . . . ?
C6 C7 C8 C9 -1.6(5) . . . . ?
C15 N3 C11 C10 -178.5(3) . . . . ?
C15 N3 C11 C12 0.3(4) . . . . ?
C15 C14 C13 C12 1.4(5) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C12 C11 C10 N2 -175.8(3) . . . . ?
C12 C11 C10 C9 3.4(4) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lyy-22
_database_code_depnum_ccdc_archive 'CCDC 2390168'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2024-10-11 deposited with the CCDC.	2025-05-19 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         ?
_chemical_formula_sum            'C40 H46 Eu2 N12 O24 P2'
_chemical_formula_weight         1444.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.0121(2)
_cell_length_b                   9.6106(3)
_cell_length_c                   17.2655(4)
_cell_angle_alpha                89.492(2)
_cell_angle_beta                 80.686(2)
_cell_angle_gamma                88.430(2)
_cell_volume                     1311.43(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12798
_cell_measurement_theta_min      5.1090
_cell_measurement_theta_max      74.0890

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_F_000             718
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    18.358
_shelx_estimated_absorpt_T_min   0.044
_shelx_estimated_absorpt_T_max   0.120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4377
_exptl_absorpt_correction_T_max  0.5624
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15327
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.603
_diffrn_reflns_theta_max         74.536
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5180
_reflns_number_gt                4956
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²] 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         5180
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.46948(2) 0.64012(2) 0.23645(2) 0.02697(7) Uani 1 1 d . . . . .
P1 P 0.53736(10) 0.70497(8) 0.44441(4) 0.03008(16) Uani 1 1 d . . . . .
O10 O 0.4746(3) 0.6895(2) 0.36902(12) 0.0398(5) Uani 1 1 d . . . . .
O11 O 0.6967(3) 0.7950(2) 0.44126(15) 0.0444(6) Uani 1 1 d . . . . .
O12 O 0.3994(3) 0.7861(2) 0.50177(13) 0.0399(5) Uani 1 1 d . . . . .
O1 O 0.1744(3) 0.5906(3) 0.29546(15) 0.0465(6) Uani 1 1 d . . . . .
O2 O 0.3529(4) 0.4313(3) 0.32052(15) 0.0459(6) Uani 1 1 d . . . . .
O4 O 0.7073(3) 0.4854(3) 0.26976(16) 0.0519(6) Uani 1 1 d . . . . .
O7 O 0.5899(3) 0.8169(3) 0.13207(15) 0.0455(6) Uani 1 1 d . . . . .
O5 O 0.7530(3) 0.5652(3) 0.15168(15) 0.0498(6) Uani 1 1 d . . . . .
O8 O 0.6833(3) 0.8242(3) 0.24194(16) 0.0486(6) Uani 1 1 d . . . . .
N1 N 0.4221(4) 0.4358(3) 0.14793(16) 0.0362(6) Uani 1 1 d . . . . .
N2 N 0.2746(3) 0.6874(3) 0.13277(14) 0.0303(5) Uani 1 1 d . . . . .
N3 N 0.2985(3) 0.8714(3) 0.24846(15) 0.0335(5) Uani 1 1 d . . . . .
N4 N 0.2008(4) 0.4795(3) 0.33179(16) 0.0418(7) Uani 1 1 d . . . . .
O9 O 0.7710(4) 0.9719(4) 0.1498(2) 0.0807(11) Uani 1 1 d . . . . .
O3 O 0.0902(4) 0.4221(3) 0.37536(19) 0.0710(9) Uani 1 1 d . . . . .
N6 N 0.6854(4) 0.8731(3) 0.1740(2) 0.0452(7) Uani 1 1 d . . . . .
C11 C 0.2069(4) 0.9121(3) 0.19310(18) 0.0318(6) Uani 1 1 d . . . . .
C10 C 0.2015(4) 0.8142(3) 0.12743(18) 0.0332(6) Uani 1 1 d . . . . .
N5 N 0.8019(4) 0.4867(3) 0.20328(19) 0.0470(7) Uani 1 1 d . . . . .
O6 O 0.9289(4) 0.4135(4) 0.1884(2) 0.0799(11) Uani 1 1 d . . . . .
C15 C 0.3045(5) 0.9586(4) 0.3086(2) 0.0436(8) Uani 1 1 d . . . . .
H15 H 0.366381 0.930578 0.347412 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5808(4) 0.5411(4) 0.4877(2) 0.0394(7) Uani 1 1 d . . . . .
H16A H 0.659289 0.486794 0.450321 0.047 Uiso 1 1 calc R U . . .
H16B H 0.634102 0.556592 0.533341 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2633(4) 0.5926(3) 0.07673(17) 0.0311(6) Uani 1 1 d . . . . .
C14 C 0.2236(5) 1.0870(4) 0.3152(2) 0.0457(8) Uani 1 1 d . . . . .
H14 H 0.232423 1.144878 0.357161 0.055 Uiso 1 1 calc R U . . .
C13 C 0.1295(5) 1.1283(4) 0.2587(2) 0.0456(8) Uani 1 1 d . . . . .
H13 H 0.073282 1.214512 0.261916 0.055 Uiso 1 1 calc R U . . .
C17 C 0.8650(5) 0.7539(4) 0.3996(2) 0.0486(9) Uani 1 1 d . . . . .
H17A H 0.890608 0.806928 0.351322 0.058 Uiso 1 1 calc R U . . .
H17B H 0.867699 0.655839 0.386437 0.058 Uiso 1 1 calc R U . . .
C12 C 0.1200(4) 1.0399(4) 0.1975(2) 0.0426(8) Uani 1 1 d . . . . .
H12 H 0.055658 1.065396 0.159111 0.051 Uiso 1 1 calc R U . . .
C1 C 0.4908(5) 0.3093(3) 0.1595(2) 0.0433(8) Uani 1 1 d . . . . .
H1 H 0.547225 0.296333 0.202088 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3245(5) 0.3444(4) 0.0354(2) 0.0424(8) Uani 1 1 d . . . . .
H4 H 0.267091 0.358070 -0.006888 0.051 Uiso 1 1 calc R U . . .
C7 C 0.1831(5) 0.6252(4) 0.0126(2) 0.0431(8) Uani 1 1 d . . . . .
H7 H 0.175686 0.558381 -0.025283 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3387(4) 0.4531(3) 0.08679(17) 0.0327(6) Uani 1 1 d . . . . .
C3 C 0.3967(5) 0.2170(4) 0.0483(2) 0.0483(9) Uani 1 1 d . . . . .
H3 H 0.388469 0.143377 0.014638 0.058 Uiso 1 1 calc R U . . .
C9 C 0.1243(5) 0.8521(4) 0.0635(2) 0.0476(9) Uani 1 1 d . . . . .
H9 H 0.078812 0.941565 0.059741 0.057 Uiso 1 1 calc R U . . .
C19 C 0.4283(6) 0.8343(5) 0.5784(2) 0.0569(10) Uani 1 1 d . . . . .
H19A H 0.484652 0.922735 0.572823 0.068 Uiso 1 1 calc R U . . .
H19B H 0.500017 0.767459 0.600901 0.068 Uiso 1 1 calc R U . . .
C2 C 0.4806(5) 0.1983(4) 0.1104(2) 0.0475(9) Uani 1 1 d . . . . .
H2 H 0.530106 0.112385 0.119617 0.057 Uiso 1 1 calc R U . . .
C8 C 0.1160(5) 0.7557(4) 0.0059(2) 0.0521(10) Uani 1 1 d . . . . .
H8 H 0.064968 0.779486 -0.037261 0.062 Uiso 1 1 calc R U . . .
C18 C 0.9918(6) 0.7803(6) 0.4506(3) 0.0718(13) Uani 1 1 d . . . . .
H18A H 1.103263 0.762814 0.421930 0.108 Uiso 1 1 calc R U . . .
H18B H 0.973356 0.719874 0.495611 0.108 Uiso 1 1 calc R U . . .
H18C H 0.981209 0.875493 0.467569 0.108 Uiso 1 1 calc R U . . .
C20 C 0.2645(7) 0.8503(6) 0.6301(3) 0.0764(14) Uani 1 1 d . . . . .
H20A H 0.191022 0.910874 0.605636 0.115 Uiso 1 1 calc R U . . .
H20B H 0.281000 0.889497 0.679176 0.115 Uiso 1 1 calc R U . . .
H20C H 0.214196 0.760862 0.639368 0.115 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 O10 2.349(2) . ?
Eu1 O1 2.476(3) . ?
Eu1 O8 2.509(3) . ?
Eu1 O4 2.521(2) . ?
Eu1 O7 2.557(3) . ?
Eu1 N3 2.571(3) . ?
Eu1 N1 2.572(3) . ?
Eu1 O2 2.573(3) . ?
Eu1 O5 2.583(3) . ?
Eu1 N2 2.589(2) . ?
Eu1 N4 2.952(3) . ?
Eu1 N6 2.955(3) . ?
P1 O10 1.479(2) . ?
P1 O11 1.555(2) . ?
P1 O12 1.556(2) . ?
P1 C16 1.787(3) . ?
O11 C17 1.468(4) . ?
O12 C19 1.462(4) . ?
O1 N4 1.264(4) . ?
O2 N4 1.277(4) . ?
O4 N5 1.269(4) . ?
O7 N6 1.269(4) . ?
O5 N5 1.265(4) . ?
O8 N6 1.257(4) . ?
N1 C5 1.345(4) . ?
N1 C1 1.347(4) . ?
N2 C10 1.347(4) . ?
N2 C6 1.350(4) . ?
N3 C11 1.345(4) . ?
N3 C15 1.347(4) . ?
N4 O3 1.208(4) . ?
O9 N6 1.217(4) . ?
C11 C12 1.392(4) . ?
C11 C10 1.486(4) . ?
C10 C9 1.391(4) . ?
N5 O6 1.215(4) . ?
C15 C14 1.375(5) . ?
C15 H15 0.9300 . ?
C16 C16 1.533(7) 2_666 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C6 C7 1.397(4) . ?
C6 C5 1.476(4) . ?
C14 C13 1.376(5) . ?
C14 H14 0.9300 . ?
C13 C12 1.376(5) . ?
C13 H13 0.9300 . ?
C17 C18 1.476(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C12 H12 0.9300 . ?
C1 C2 1.380(5) . ?
C1 H1 0.9300 . ?
C4 C3 1.372(5) . ?
C4 C5 1.396(4) . ?
C4 H4 0.9300 . ?
C7 C8 1.363(5) . ?
C7 H7 0.9300 . ?
C3 C2 1.364(5) . ?
C3 H3 0.9300 . ?
C9 C8 1.376(5) . ?
C9 H9 0.9300 . ?
C19 C20 1.468(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C2 H2 0.9300 . ?
C8 H8 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
O10 Eu1 O1 79.07(9) . . ?
O10 Eu1 O8 71.98(9) . . ?
O1 Eu1 O8 138.78(9) . . ?
O10 Eu1 O4 76.39(8) . . ?
O1 Eu1 O4 119.37(9) . . ?
O8 Eu1 O4 81.75(9) . . ?
O10 Eu1 O7 118.78(8) . . ?
O1 Eu1 O7 131.30(8) . . ?
O8 Eu1 O7 50.24(8) . . ?
O4 Eu1 O7 109.09(9) . . ?
O10 Eu1 N3 80.48(8) . . ?
O1 Eu1 N3 71.88(8) . . ?
O8 Eu1 N3 74.87(9) . . ?
O4 Eu1 N3 151.19(9) . . ?
O7 Eu1 N3 67.88(8) . . ?
O10 Eu1 N1 140.32(8) . . ?
O1 Eu1 N1 81.70(9) . . ?
O8 Eu1 N1 138.51(9) . . ?
O4 Eu1 N1 83.50(9) . . ?
O7 Eu1 N1 99.96(9) . . ?
N3 Eu1 N1 125.26(8) . . ?
O10 Eu1 O2 71.23(8) . . ?
O1 Eu1 O2 50.50(8) . . ?
O8 Eu1 O2 137.30(9) . . ?
O4 Eu1 O2 69.20(9) . . ?
O7 Eu1 O2 169.59(8) . . ?
N3 Eu1 O2 118.83(8) . . ?
N1 Eu1 O2 69.73(8) . . ?
O10 Eu1 O5 117.05(8) . . ?
O1 Eu1 O5 150.53(9) . . ?
O8 Eu1 O5 70.53(9) . . ?
O4 Eu1 O5 49.81(9) . . ?
O7 Eu1 O5 65.00(8) . . ?
N3 Eu1 O5 132.42(9) . . ?
N1 Eu1 O5 70.33(9) . . ?
O2 Eu1 O5 108.75(8) . . ?
O10 Eu1 N2 138.50(8) . . ?
O1 Eu1 N2 71.03(8) . . ?
O8 Eu1 N2 114.02(8) . . ?
O4 Eu1 N2 143.77(9) . . ?
O7 Eu1 N2 67.14(8) . . ?
N3 Eu1 N2 63.44(8) . . ?
N1 Eu1 N2 62.86(8) . . ?
O2 Eu1 N2 107.79(8) . . ?
O5 Eu1 N2 102.77(8) . . ?
O10 Eu1 N4 72.33(8) . . ?
O1 Eu1 N4 25.00(8) . . ?
O8 Eu1 N4 143.99(8) . . ?
O4 Eu1 N4 94.43(9) . . ?
O7 Eu1 N4 155.57(9) . . ?
N3 Eu1 N4 94.70(9) . . ?
N1 Eu1 N4 75.60(8) . . ?
O2 Eu1 N4 25.56(8) . . ?
O5 Eu1 N4 132.13(9) . . ?
N2 Eu1 N4 90.06(8) . . ?
O10 Eu1 N6 95.23(9) . . ?
O1 Eu1 N6 141.17(8) . . ?
O8 Eu1 N6 24.93(9) . . ?
O4 Eu1 N6 95.80(9) . . ?
O7 Eu1 N6 25.32(9) . . ?
N3 Eu1 N6 69.30(8) . . ?
N1 Eu1 N6 120.83(9) . . ?
O2 Eu1 N6 161.47(9) . . ?
O5 Eu1 N6 65.46(9) . . ?
N2 Eu1 N6 90.74(8) . . ?
N4 Eu1 N6 161.53(9) . . ?
O10 P1 O11 115.51(15) . . ?
O10 P1 O12 108.05(13) . . ?
O11 P1 O12 103.56(13) . . ?
O10 P1 C16 112.47(15) . . ?
O11 P1 C16 107.78(15) . . ?
O12 P1 C16 108.97(15) . . ?
P1 O10 Eu1 160.75(16) . . ?
C17 O11 P1 123.9(2) . . ?
C19 O12 P1 122.5(2) . . ?
N4 O1 Eu1 99.1(2) . . ?
N4 O2 Eu1 94.06(18) . . ?
N5 O4 Eu1 98.39(19) . . ?
N6 O7 Eu1 95.18(19) . . ?
N5 O5 Eu1 95.52(19) . . ?
N6 O8 Eu1 97.8(2) . . ?
C5 N1 C1 118.3(3) . . ?
C5 N1 Eu1 121.8(2) . . ?
C1 N1 Eu1 119.8(2) . . ?
C10 N2 C6 118.7(3) . . ?
C10 N2 Eu1 120.06(19) . . ?
C6 N2 Eu1 120.6(2) . . ?
C11 N3 C15 118.0(3) . . ?
C11 N3 Eu1 121.09(19) . . ?
C15 N3 Eu1 120.8(2) . . ?
O3 N4 O1 122.6(3) . . ?
O3 N4 O2 121.4(3) . . ?
O1 N4 O2 116.0(3) . . ?
O3 N4 Eu1 174.7(3) . . ?
O1 N4 Eu1 55.88(16) . . ?
O2 N4 Eu1 60.38(16) . . ?
O9 N6 O8 122.1(4) . . ?
O9 N6 O7 121.1(4) . . ?
O8 N6 O7 116.7(3) . . ?
O9 N6 Eu1 178.0(3) . . ?
O8 N6 Eu1 57.25(17) . . ?
O7 N6 Eu1 59.50(16) . . ?
N3 C11 C12 121.4(3) . . ?
N3 C11 C10 117.1(3) . . ?
C12 C11 C10 121.5(3) . . ?
N2 C10 C9 121.7(3) . . ?
N2 C10 C11 116.9(3) . . ?
C9 C10 C11 121.4(3) . . ?
O6 N5 O5 121.3(4) . . ?
O6 N5 O4 122.5(3) . . ?
O5 N5 O4 116.1(3) . . ?
O6 N5 Eu1 173.9(3) . . ?
O5 N5 Eu1 59.51(16) . . ?
O4 N5 Eu1 56.72(16) . . ?
N3 C15 C14 123.1(3) . . ?
N3 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C16 C16 P1 111.8(3) 2_666 . ?
C16 C16 H16A 109.3 2_666 . ?
P1 C16 H16A 109.3 . . ?
C16 C16 H16B 109.3 2_666 . ?
P1 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
N2 C6 C7 121.4(3) . . ?
N2 C6 C5 116.8(3) . . ?
C7 C6 C5 121.7(3) . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
O11 C17 C18 109.0(3) . . ?
O11 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
O11 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N1 C1 C2 122.5(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
N1 C5 C4 121.5(3) . . ?
N1 C5 C6 116.7(3) . . ?
C4 C5 C6 121.7(3) . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
O12 C19 C20 108.8(4) . . ?
O12 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
O12 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
O11 P1 O10 Eu1 54.0(5) . . . . ?
O12 P1 O10 Eu1 169.4(4) . . . . ?
C16 P1 O10 Eu1 -70.3(5) . . . . ?
O10 P1 O11 C17 -67.7(3) . . . . ?
O12 P1 O11 C17 174.3(3) . . . . ?
C16 P1 O11 C17 59.0(3) . . . . ?
O10 P1 O12 C19 -172.4(3) . . . . ?
O11 P1 O12 C19 -49.4(3) . . . . ?
C16 P1 O12 C19 65.1(3) . . . . ?
Eu1 O1 N4 O3 173.9(3) . . . . ?
Eu1 O1 N4 O2 -5.4(3) . . . . ?
Eu1 O2 N4 O3 -174.2(3) . . . . ?
Eu1 O2 N4 O1 5.1(3) . . . . ?
Eu1 O8 N6 O9 177.7(3) . . . . ?
Eu1 O8 N6 O7 -0.5(3) . . . . ?
Eu1 O7 N6 O9 -177.8(3) . . . . ?
Eu1 O7 N6 O8 0.4(3) . . . . ?
C15 N3 C11 C12 -0.3(5) . . . . ?
Eu1 N3 C11 C12 -177.2(2) . . . . ?
C15 N3 C11 C10 -179.8(3) . . . . ?
Eu1 N3 C11 C10 3.3(4) . . . . ?
C6 N2 C10 C9 -4.0(5) . . . . ?
Eu1 N2 C10 C9 167.0(3) . . . . ?
C6 N2 C10 C11 176.0(3) . . . . ?
Eu1 N2 C10 C11 -13.0(4) . . . . ?
N3 C11 C10 N2 6.4(4) . . . . ?
C12 C11 C10 N2 -173.1(3) . . . . ?
N3 C11 C10 C9 -173.6(3) . . . . ?
C12 C11 C10 C9 6.9(5) . . . . ?
Eu1 O5 N5 O6 173.0(3) . . . . ?
Eu1 O5 N5 O4 -4.3(3) . . . . ?
Eu1 O4 N5 O6 -172.8(3) . . . . ?
Eu1 O4 N5 O5 4.5(3) . . . . ?
C11 N3 C15 C14 -0.8(5) . . . . ?
Eu1 N3 C15 C14 176.0(3) . . . . ?
O10 P1 C16 C16 -65.8(4) . . . 2_666 ?
O11 P1 C16 C16 165.7(3) . . . 2_666 ?
O12 P1 C16 C16 54.0(4) . . . 2_666 ?
C10 N2 C6 C7 2.3(4) . . . . ?
Eu1 N2 C6 C7 -168.6(2) . . . . ?
C10 N2 C6 C5 -177.4(3) . . . . ?
Eu1 N2 C6 C5 11.7(4) . . . . ?
N3 C15 C14 C13 1.1(6) . . . . ?
C15 C14 C13 C12 -0.2(6) . . . . ?
P1 O11 C17 C18 -134.6(3) . . . . ?
C14 C13 C12 C11 -0.9(6) . . . . ?
N3 C11 C12 C13 1.2(5) . . . . ?
C10 C11 C12 C13 -179.3(3) . . . . ?
C5 N1 C1 C2 0.9(5) . . . . ?
Eu1 N1 C1 C2 -175.1(3) . . . . ?
N2 C6 C7 C8 0.5(5) . . . . ?
C5 C6 C7 C8 -179.8(3) . . . . ?
C1 N1 C5 C4 -0.9(5) . . . . ?
Eu1 N1 C5 C4 175.0(2) . . . . ?
C1 N1 C5 C6 179.2(3) . . . . ?
Eu1 N1 C5 C6 -4.9(4) . . . . ?
C3 C4 C5 N1 0.5(5) . . . . ?
C3 C4 C5 C6 -179.6(3) . . . . ?
N2 C6 C5 N1 -4.5(4) . . . . ?
C7 C6 C5 N1 175.8(3) . . . . ?
N2 C6 C5 C4 175.6(3) . . . . ?
C7 C6 C5 C4 -4.1(5) . . . . ?
C5 C4 C3 C2 0.0(6) . . . . ?
N2 C10 C9 C8 2.8(6) . . . . ?
C11 C10 C9 C8 -177.1(3) . . . . ?
P1 O12 C19 C20 -155.7(3) . . . . ?
C4 C3 C2 C1 0.1(6) . . . . ?
N1 C1 C2 C3 -0.5(6) . . . . ?
C6 C7 C8 C9 -1.7(6) . . . . ?
C10 C9 C8 C7 0.1(6) . . . . ?

_refine_diff_density_max         0.407
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.140



####################################################################### 
# 
# 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_lyy_24
_database_code_depnum_ccdc_archive 'CCDC 2390170'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2024-10-11 deposited with the CCDC.	2025-05-19 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         ?
_chemical_formula_sum            'C44 H52 N14 O24 P2 Tb2'
_chemical_formula_weight         1540.77

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'
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.3859(6)
_cell_length_b                   11.0236(11)
_cell_length_c                   14.7571(14)
_cell_angle_alpha                78.962(3)
_cell_angle_beta                 81.270(2)
_cell_angle_gamma                84.680(3)
_cell_volume                     1478.1(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    12798
_cell_measurement_theta_min      5.1090
_cell_measurement_theta_max      74.0890

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_F_000             766
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.518
_shelx_estimated_absorpt_T_min   0.787
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4628
_exptl_absorpt_correction_T_max  0.5630
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28806
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.147
_diffrn_reflns_theta_max         27.608
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6844
_reflns_number_gt                5980
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²] 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         6844
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.65681(2) 0.69043(2) 0.69784(2) 0.01634(6) Uani 1 1 d . . . . .
P002 P 0.67129(10) 0.42911(8) 0.90071(6) 0.01932(19) Uani 1 1 d . . . . .
O10 O 0.6970(3) 0.5302(2) 0.81963(16) 0.0236(5) Uani 1 1 d . . . . .
O4 O 0.4553(3) 0.5394(2) 0.72664(18) 0.0266(6) Uani 1 1 d . . . . .
O12 O 0.8009(3) 0.4212(3) 0.95704(17) 0.0282(6) Uani 1 1 d . . . . .
O2 O 0.5460(3) 0.9043(2) 0.73216(18) 0.0283(6) Uani 1 1 d . . . . .
O11 O 0.6586(3) 0.3004(2) 0.87439(18) 0.0296(6) Uani 1 1 d . . . . .
O5 O 0.6435(3) 0.5082(2) 0.62846(17) 0.0272(6) Uani 1 1 d . . . . .
O7 O 0.7954(3) 0.7673(2) 0.80115(17) 0.0263(6) Uani 1 1 d . . . . .
O8 O 0.8300(3) 0.8686(2) 0.66011(17) 0.0273(6) Uani 1 1 d . . . . .
O1 O 0.4749(3) 0.7401(2) 0.82626(17) 0.0284(6) Uani 1 1 d . . . . .
O6 O 0.4743(3) 0.3789(3) 0.6598(2) 0.0429(8) Uani 1 1 d . . . . .
N5 N 0.5218(4) 0.4721(3) 0.6717(2) 0.0258(7) Uani 1 1 d . . . . .
N2 N 0.7348(3) 0.7500(3) 0.52390(19) 0.0195(6) Uani 1 1 d . . . . .
N3 N 0.4581(3) 0.7772(3) 0.59949(19) 0.0205(6) Uani 1 1 d . . . . .
O9 O 0.9413(3) 0.9168(3) 0.7660(2) 0.0417(8) Uani 1 1 d . . . . .
N1 N 0.9126(3) 0.6183(3) 0.64172(19) 0.0204(6) Uani 1 1 d . . . . .
N6 N 0.8572(3) 0.8531(3) 0.7434(2) 0.0259(7) Uani 1 1 d . . . . .
N4 N 0.4696(4) 0.8579(3) 0.8063(2) 0.0309(7) Uani 1 1 d . . . . .
C6 C 0.8751(4) 0.7324(3) 0.4887(2) 0.0205(7) Uani 1 1 d . . . . .
C16 C 0.5042(4) 0.4454(3) 0.9746(2) 0.0222(7) Uani 1 1 d . . . . .
H16A H 0.425754 0.456240 0.937279 0.027 Uiso 1 1 calc R U . . .
H16B H 0.491311 0.369863 1.020187 0.027 Uiso 1 1 calc R U . . .
O3 O 0.3953(5) 0.9212(3) 0.8563(3) 0.0669(12) Uani 1 1 d . . . . .
C5 C 0.9702(4) 0.6515(3) 0.5510(2) 0.0212(7) Uani 1 1 d . . . . .
C13 C 0.2427(4) 0.9029(4) 0.5024(3) 0.0296(9) Uani 1 1 d . . . . .
H13 H 0.170719 0.946282 0.469920 0.035 Uiso 1 1 calc R U . . .
C4 C 1.1077(4) 0.6084(4) 0.5177(3) 0.0268(8) Uani 1 1 d . . . . .
H4 H 1.144269 0.630617 0.455073 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6414(4) 0.8133(3) 0.4671(2) 0.0207(7) Uani 1 1 d . . . . .
C12 C 0.3826(4) 0.8909(4) 0.4583(3) 0.0269(8) Uani 1 1 d . . . . .
H12 H 0.405556 0.924582 0.395492 0.032 Uiso 1 1 calc R U . . .
C3 C 1.1902(4) 0.5323(4) 0.5783(3) 0.0298(9) Uani 1 1 d . . . . .
H3 H 1.283154 0.503606 0.556865 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4887(4) 0.8278(3) 0.5088(2) 0.0214(7) Uani 1 1 d . . . . .
C14 C 0.2109(4) 0.8501(4) 0.5949(3) 0.0273(8) Uani 1 1 d . . . . .
H14 H 0.117282 0.856327 0.625941 0.033 Uiso 1 1 calc R U . . .
C8 C 0.8322(5) 0.8498(4) 0.3402(2) 0.0309(9) Uani 1 1 d . . . . .
H8 H 0.865485 0.885148 0.279127 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3207(4) 0.7880(4) 0.6401(3) 0.0245(8) Uani 1 1 d . . . . .
H15 H 0.298798 0.751446 0.702357 0.029 Uiso 1 1 calc R U . . .
C2 C 1.1343(4) 0.4993(4) 0.6703(3) 0.0298(9) Uani 1 1 d . . . . .
H2 H 1.188019 0.448241 0.712336 0.036 Uiso 1 1 calc R U . . .
C7 C 0.9271(4) 0.7840(4) 0.3981(3) 0.0297(9) Uani 1 1 d . . . . .
H7 H 1.024983 0.774740 0.376164 0.036 Uiso 1 1 calc R U . . .
C1 C 0.9959(4) 0.5442(4) 0.6986(3) 0.0256(8) Uani 1 1 d . . . . .
H1 H 0.957970 0.521748 0.760938 0.031 Uiso 1 1 calc R U . . .
C19 C 0.8336(5) 0.3158(4) 1.0292(3) 0.0373(10) Uani 1 1 d . . . . .
H19A H 0.907680 0.259795 1.003334 0.045 Uiso 1 1 calc R U . . .
H19B H 0.747763 0.270847 1.053247 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6880(4) 0.8618(4) 0.3748(3) 0.0282(9) Uani 1 1 d . . . . .
H9 H 0.622035 0.902437 0.336261 0.034 Uiso 1 1 calc R U . . .
C17 C 0.7606(5) 0.2509(4) 0.8038(3) 0.0396(10) Uani 1 1 d . . . . .
H17A H 0.849404 0.219382 0.828706 0.048 Uiso 1 1 calc R U . . .
H17B H 0.783537 0.315706 0.750234 0.048 Uiso 1 1 calc R U . . .
C18 C 0.6939(6) 0.1500(5) 0.7757(4) 0.0517(13) Uani 1 1 d . . . . .
H18A H 0.754819 0.122744 0.724031 0.078 Uiso 1 1 calc R U . . .
H18B H 0.601053 0.179782 0.757598 0.078 Uiso 1 1 calc R U . . .
H18C H 0.682412 0.082047 0.827089 0.078 Uiso 1 1 calc R U . . .
C20 C 0.8848(6) 0.3634(6) 1.1053(3) 0.0633(17) Uani 1 1 d . . . . .
H20A H 0.967832 0.410129 1.080555 0.095 Uiso 1 1 calc R U . . .
H20B H 0.910449 0.295074 1.152232 0.095 Uiso 1 1 calc R U . . .
H20C H 0.809354 0.415783 1.132413 0.095 Uiso 1 1 calc R U . . .
C015 C 0.7787(11) 0.7990(11) 1.0810(6) 0.115(3) Uani 1 1 d . . . . .
N016 N 0.8561(11) 0.7488(11) 1.1305(6) 0.163(4) Uani 1 1 d . . . . .
C017 C 0.6915(10) 0.8621(8) 1.0162(5) 0.100(3) Uani 1 1 d . . . . .
H01A H 0.591945 0.859420 1.043391 0.150 Uiso 1 1 calc R U . . .
H01B H 0.706197 0.823587 0.962095 0.150 Uiso 1 1 calc R U . . .
H01C H 0.716243 0.946775 0.998397 0.150 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
Tb1 O10 2.315(2) . ?
Tb1 O5 2.444(3) . ?
Tb1 O7 2.457(2) . ?
Tb1 O1 2.459(3) . ?
Tb1 N1 2.525(3) . ?
Tb1 N2 2.536(3) . ?
Tb1 N3 2.542(3) . ?
Tb1 O4 2.569(2) . ?
Tb1 O8 2.590(3) . ?
Tb1 O2 2.596(3) . ?
Tb1 N5 2.936(3) . ?
Tb1 N6 2.946(3) . ?
P002 O10 1.478(2) . ?
P002 O11 1.560(3) . ?
P002 O12 1.561(3) . ?
P002 C16 1.784(4) . ?
O4 N5 1.261(4) . ?
O12 C19 1.462(4) . ?
O2 N4 1.260(4) . ?
O11 C17 1.455(5) . ?
O5 N5 1.279(4) . ?
O7 N6 1.265(4) . ?
O8 N6 1.270(4) . ?
O1 N4 1.273(4) . ?
O6 N5 1.209(4) . ?
N2 C6 1.351(5) . ?
N2 C10 1.358(4) . ?
N3 C15 1.342(5) . ?
N3 C11 1.346(4) . ?
O9 N6 1.225(4) . ?
N1 C1 1.342(5) . ?
N1 C5 1.360(4) . ?
N4 O3 1.212(5) . ?
C6 C7 1.383(5) . ?
C6 C5 1.491(5) . ?
C16 C16 1.526(7) 2_667 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C5 C4 1.384(5) . ?
C13 C14 1.378(5) . ?
C13 C12 1.381(6) . ?
C13 H13 0.9300 . ?
C4 C3 1.380(6) . ?
C4 H4 0.9300 . ?
C10 C9 1.385(5) . ?
C10 C11 1.478(5) . ?
C12 C11 1.389(5) . ?
C12 H12 0.9300 . ?
C3 C2 1.372(6) . ?
C3 H3 0.9300 . ?
C14 C15 1.370(5) . ?
C14 H14 0.9300 . ?
C8 C9 1.376(6) . ?
C8 C7 1.386(6) . ?
C8 H8 0.9300 . ?
C15 H15 0.9300 . ?
C2 C1 1.378(6) . ?
C2 H2 0.9300 . ?
C7 H7 0.9300 . ?
C1 H1 0.9300 . ?
C19 C20 1.485(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C9 H9 0.9300 . ?
C17 C18 1.479(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C015 N016 1.140(11) . ?
C015 C017 1.396(11) . ?
C017 H01A 0.9600 . ?
C017 H01B 0.9600 . ?
C017 H01C 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
O10 Tb1 O5 78.03(9) . . ?
O10 Tb1 O7 71.90(9) . . ?
O5 Tb1 O7 140.95(9) . . ?
O10 Tb1 O1 76.97(9) . . ?
O5 Tb1 O1 121.30(9) . . ?
O7 Tb1 O1 75.52(9) . . ?
O10 Tb1 N1 80.01(9) . . ?
O5 Tb1 N1 72.81(9) . . ?
O7 Tb1 N1 77.87(9) . . ?
O1 Tb1 N1 149.06(9) . . ?
O10 Tb1 N2 139.26(10) . . ?
O5 Tb1 N2 72.46(9) . . ?
O7 Tb1 N2 117.02(9) . . ?
O1 Tb1 N2 142.94(9) . . ?
N1 Tb1 N2 64.93(9) . . ?
O10 Tb1 N3 138.91(9) . . ?
O5 Tb1 N3 82.39(9) . . ?
O7 Tb1 N3 136.55(9) . . ?
O1 Tb1 N3 83.14(9) . . ?
N1 Tb1 N3 127.54(9) . . ?
N2 Tb1 N3 63.73(9) . . ?
O10 Tb1 O4 69.99(8) . . ?
O5 Tb1 O4 50.82(9) . . ?
O7 Tb1 O4 133.50(8) . . ?
O1 Tb1 O4 70.81(9) . . ?
N1 Tb1 O4 119.65(9) . . ?
N2 Tb1 O4 109.19(9) . . ?
N3 Tb1 O4 69.60(9) . . ?
O10 Tb1 O8 117.62(9) . . ?
O5 Tb1 O8 133.01(9) . . ?
O7 Tb1 O8 50.54(8) . . ?
O1 Tb1 O8 105.63(9) . . ?
N1 Tb1 O8 67.67(9) . . ?
N2 Tb1 O8 68.47(8) . . ?
N3 Tb1 O8 102.17(9) . . ?
O4 Tb1 O8 171.15(8) . . ?
O10 Tb1 O2 120.04(9) . . ?
O5 Tb1 O2 149.43(9) . . ?
O7 Tb1 O2 69.35(9) . . ?
O1 Tb1 O2 50.28(8) . . ?
N1 Tb1 O2 131.30(9) . . ?
N2 Tb1 O2 99.18(9) . . ?
N3 Tb1 O2 67.88(9) . . ?
O4 Tb1 O2 109.04(9) . . ?
O8 Tb1 O2 63.74(9) . . ?
O10 Tb1 N5 71.67(9) . . ?
O5 Tb1 N5 25.46(9) . . ?
O7 Tb1 N5 143.56(8) . . ?
O1 Tb1 N5 95.95(9) . . ?
N1 Tb1 N5 96.13(9) . . ?
N2 Tb1 N5 91.32(9) . . ?
N3 Tb1 N5 75.15(9) . . ?
O4 Tb1 N5 25.38(9) . . ?
O8 Tb1 N5 157.85(9) . . ?
O2 Tb1 N5 131.40(9) . . ?
O10 Tb1 N6 94.66(9) . . ?
O5 Tb1 N6 143.86(9) . . ?
O7 Tb1 N6 25.04(8) . . ?
O1 Tb1 N6 90.43(9) . . ?
N1 Tb1 N6 71.06(9) . . ?
N2 Tb1 N6 93.00(9) . . ?
N3 Tb1 N6 121.32(9) . . ?
O4 Tb1 N6 157.72(9) . . ?
O8 Tb1 N6 25.50(8) . . ?
O2 Tb1 N6 63.89(9) . . ?
N5 Tb1 N6 163.06(9) . . ?
O10 P002 O11 114.04(15) . . ?
O10 P002 O12 106.81(14) . . ?
O11 P002 O12 109.41(16) . . ?
O10 P002 C16 115.23(16) . . ?
O11 P002 C16 100.86(15) . . ?
O12 P002 C16 110.39(16) . . ?
P002 O10 Tb1 161.46(16) . . ?
N5 O4 Tb1 93.81(19) . . ?
C19 O12 P002 123.5(3) . . ?
N4 O2 Tb1 93.6(2) . . ?
C17 O11 P002 122.8(2) . . ?
N5 O5 Tb1 99.3(2) . . ?
N6 O7 Tb1 99.65(18) . . ?
N6 O8 Tb1 93.08(19) . . ?
N4 O1 Tb1 99.8(2) . . ?
O6 N5 O4 122.5(3) . . ?
O6 N5 O5 121.5(4) . . ?
O4 N5 O5 116.0(3) . . ?
O6 N5 Tb1 176.1(3) . . ?
O4 N5 Tb1 60.81(17) . . ?
O5 N5 Tb1 55.23(17) . . ?
C6 N2 C10 119.0(3) . . ?
C6 N2 Tb1 119.7(2) . . ?
C10 N2 Tb1 120.8(2) . . ?
C15 N3 C11 118.0(3) . . ?
C15 N3 Tb1 120.0(2) . . ?
C11 N3 Tb1 121.4(2) . . ?
C1 N1 C5 117.2(3) . . ?
C1 N1 Tb1 122.1(2) . . ?
C5 N1 Tb1 120.6(2) . . ?
O9 N6 O7 121.9(3) . . ?
O9 N6 O8 121.4(3) . . ?
O7 N6 O8 116.7(3) . . ?
O9 N6 Tb1 177.0(3) . . ?
O7 N6 Tb1 55.31(16) . . ?
O8 N6 Tb1 61.42(17) . . ?
O3 N4 O2 122.3(4) . . ?
O3 N4 O1 121.5(3) . . ?
O2 N4 O1 116.2(3) . . ?
O3 N4 Tb1 175.5(3) . . ?
O2 N4 Tb1 61.23(19) . . ?
O1 N4 Tb1 55.09(18) . . ?
N2 C6 C7 121.4(3) . . ?
N2 C6 C5 117.0(3) . . ?
C7 C6 C5 121.5(3) . . ?
C16 C16 P002 113.1(3) 2_667 . ?
C16 C16 H16A 109.0 2_667 . ?
P002 C16 H16A 109.0 . . ?
C16 C16 H16B 109.0 2_667 . ?
P002 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 116.4(3) . . ?
C4 C5 C6 122.0(3) . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N2 C10 C9 121.2(4) . . ?
N2 C10 C11 116.8(3) . . ?
C9 C10 C11 122.0(3) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
N3 C11 C12 121.6(4) . . ?
N3 C11 C10 116.0(3) . . ?
C12 C11 C10 122.4(3) . . ?
C15 C14 C13 118.3(4) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
N3 C15 C14 123.6(3) . . ?
N3 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C3 C2 C1 118.0(4) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C6 C7 C8 119.5(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
N1 C1 C2 124.1(4) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
O12 C19 C20 108.4(4) . . ?
O12 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
O12 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
O11 C17 C18 108.3(4) . . ?
O11 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
O11 C17 H17B 110.0 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N016 C015 C017 176.4(12) . . ?
C015 C017 H01A 109.5 . . ?
C015 C017 H01B 109.5 . . ?
H01A C017 H01B 109.5 . . ?
C015 C017 H01C 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 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
O11 P002 O10 Tb1 86.0(5) . . . . ?
O12 P002 O10 Tb1 -153.0(5) . . . . ?
C16 P002 O10 Tb1 -30.0(6) . . . . ?
O10 P002 O12 C19 -165.2(3) . . . . ?
O11 P002 O12 C19 -41.3(3) . . . . ?
C16 P002 O12 C19 68.8(3) . . . . ?
O10 P002 O11 C17 47.1(4) . . . . ?
O12 P002 O11 C17 -72.4(3) . . . . ?
C16 P002 O11 C17 171.3(3) . . . . ?
Tb1 O4 N5 O6 177.7(3) . . . . ?
Tb1 O4 N5 O5 -2.4(3) . . . . ?
Tb1 O5 N5 O6 -177.6(3) . . . . ?
Tb1 O5 N5 O4 2.5(3) . . . . ?
Tb1 O7 N6 O9 -178.9(3) . . . . ?
Tb1 O7 N6 O8 -0.2(3) . . . . ?
Tb1 O8 N6 O9 178.9(3) . . . . ?
Tb1 O8 N6 O7 0.2(3) . . . . ?
Tb1 O2 N4 O3 176.7(4) . . . . ?
Tb1 O2 N4 O1 -3.1(3) . . . . ?
Tb1 O1 N4 O3 -176.4(4) . . . . ?
Tb1 O1 N4 O2 3.4(3) . . . . ?
C10 N2 C6 C7 4.2(5) . . . . ?
Tb1 N2 C6 C7 -167.7(3) . . . . ?
C10 N2 C6 C5 -173.9(3) . . . . ?
Tb1 N2 C6 C5 14.2(4) . . . . ?
O10 P002 C16 C16 -66.6(4) . . . 2_667 ?
O11 P002 C16 C16 170.1(3) . . . 2_667 ?
O12 P002 C16 C16 54.5(4) . . . 2_667 ?
C1 N1 C5 C4 1.6(5) . . . . ?
Tb1 N1 C5 C4 -177.0(3) . . . . ?
C1 N1 C5 C6 179.2(3) . . . . ?
Tb1 N1 C5 C6 0.6(4) . . . . ?
N2 C6 C5 N1 -9.7(5) . . . . ?
C7 C6 C5 N1 172.2(3) . . . . ?
N2 C6 C5 C4 167.9(3) . . . . ?
C7 C6 C5 C4 -10.3(5) . . . . ?
N1 C5 C4 C3 -1.6(5) . . . . ?
C6 C5 C4 C3 -179.0(3) . . . . ?
C6 N2 C10 C9 -1.3(5) . . . . ?
Tb1 N2 C10 C9 170.5(3) . . . . ?
C6 N2 C10 C11 178.9(3) . . . . ?
Tb1 N2 C10 C11 -9.3(4) . . . . ?
C14 C13 C12 C11 -1.3(6) . . . . ?
C5 C4 C3 C2 0.7(6) . . . . ?
C15 N3 C11 C12 0.8(5) . . . . ?
Tb1 N3 C11 C12 -170.7(3) . . . . ?
C15 N3 C11 C10 -179.9(3) . . . . ?
Tb1 N3 C11 C10 8.7(4) . . . . ?
C13 C12 C11 N3 0.6(6) . . . . ?
C13 C12 C11 C10 -178.7(3) . . . . ?
N2 C10 C11 N3 0.4(5) . . . . ?
C9 C10 C11 N3 -179.4(3) . . . . ?
N2 C10 C11 C12 179.8(3) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C12 C13 C14 C15 0.6(6) . . . . ?
C11 N3 C15 C14 -1.5(6) . . . . ?
Tb1 N3 C15 C14 170.1(3) . . . . ?
C13 C14 C15 N3 0.9(6) . . . . ?
C4 C3 C2 C1 0.1(6) . . . . ?
N2 C6 C7 C8 -3.6(6) . . . . ?
C5 C6 C7 C8 174.5(3) . . . . ?
C9 C8 C7 C6 0.0(6) . . . . ?
C5 N1 C1 C2 -0.7(5) . . . . ?
Tb1 N1 C1 C2 177.8(3) . . . . ?
C3 C2 C1 N1 -0.1(6) . . . . ?
P002 O12 C19 C20 -142.6(4) . . . . ?
C7 C8 C9 C10 2.8(6) . . . . ?
N2 C10 C9 C8 -2.2(6) . . . . ?
C11 C10 C9 C8 177.5(4) . . . . ?
P002 O11 C17 C18 -162.5(3) . . . . ?

_refine_diff_density_max         0.830
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.122



