# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_20200527a
_database_code_depnum_ccdc_archive 'CCDC 2151726'
loop_
_audit_author_name
_audit_author_address
'Qiling Guo'
;China Institute of Atomic Energy
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_audit_creation_date             2022-03-12
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.03.10 svn.r54f81f84 for OlexSys, GUI svn.r6444)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C8 H18 P S2), H18 Nd O9, 1.17(H2 O)'
_chemical_formula_sum            'C24 H74.34 Nd O10.17 P3 S6'
_chemical_formula_weight         955.40
_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'
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'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.9097(4)
_cell_length_b                   25.6255(5)
_cell_length_c                   10.9443(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.040(2)
_cell_angle_gamma                90
_cell_volume                     4695.76(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23945
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      31.1620
_cell_measurement_theta_min      3.3450
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2003
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.787
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44211
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.787
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.179
_diffrn_reflns_theta_min         3.272
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.787
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  66.00   0.50    0.50    --    5.65  82.00  12.00  110
  2  ω    -54.00 -22.00   0.50    0.50    --    5.65 -82.00-109.00   64
  3  ω    -20.00  29.00   0.50    0.50    --   -4.71 -99.00  90.00   98
  4  ω    -20.00   6.00   0.50    0.50    --   -4.71 -99.00 120.00   52
  5  ω    -19.00   7.00   0.50    0.50    --   -4.71 -99.00-120.00   52
  6  ω    -66.00  17.00   0.50    0.50    --    5.65 -37.00-120.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_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                10067
_reflns_number_total             11970
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.430
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         11970
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.036
_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)+(0.0462P)²+4.3286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0974
_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, All O(H,H) groups
2. Restrained distances
 O7-H7D = O7-H7E
 0.85 with sigma of 0.02
 O1-H1C = O1-H1D
 0.85 with sigma of 0.02
 O6-H6A = O6-H6B
 0.85 with sigma of 0.02
 O4-H4D = O4-H4E
 0.85 with sigma of 0.02
 O8-H8D = O8-H8E
 0.85 with sigma of 0.02
 O2-H2A = O2-H2B
 0.85 with sigma of 0.02
 O9-H9C = O9-H9D
 0.85 with sigma of 0.02
 O5-H5C = O5-H5D
 0.85 with sigma of 0.02
 O3-H3D = O3-H3E
 0.85 with sigma of 0.02
 H5C-H5D
 1.34 with sigma of 0.04
 H8D-H8E
 1.34 with sigma of 0.04
 H7D-H7E
 1.34 with sigma of 0.04
 H4D-H4E
 1.34 with sigma of 0.04
 H2A-H2B
 1.34 with sigma of 0.04
 H6A-H6B
 1.34 with sigma of 0.04
 H9C-H9D
 1.34 with sigma of 0.04
 H3D-H3E
 1.34 with sigma of 0.04
 H1C-H1D
 1.34 with sigma of 0.04
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C9-P2 \\sim C9A-P2A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C10-C12 \\sim C10A-C12A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C13-P2 \\sim C13A-P2A
 with sigma of 0.02
 S3-S4 \\sim S3A-S4A
 with sigma of 0.04
 C13-S4 \\sim C13A-S4A
 with sigma of 0.04
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C14-C16 \\sim C14A-C16A
 with sigma of 0.02
 C13-S3 \\sim C13A-S3A
 with sigma of 0.04
 P2-S3 \\sim P2A-S3A
 with sigma of 0.02
 P2-S4 \\sim P2A-S4A
 with sigma of 0.02
 C14-P2 \\sim C14A-P2A
 with sigma of 0.04
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C9-C12 \\sim C9A-C12A
 with sigma of 0.04
 C9-C13 \\sim C9A-C13A
 with sigma of 0.04
 C9-S3 \\sim C9A-S3A
 with sigma of 0.04
 C9-S4 \\sim C9A-S4A
 with sigma of 0.04
 C15-C16 \\sim C15A-C16A
 with sigma of 0.04
 C10-P2 \\sim C10A-P2A
 with sigma of 0.04
 C11-C12 \\sim C11A-C12A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 C13-C16 \\sim C13A-C16A
 with sigma of 0.04
 Nd1-H3D \\sim Nd1-H3E
 with sigma of 0.02
 Nd1-H2A \\sim Nd1-H2B
 with sigma of 0.02
 Nd1-H6A \\sim Nd1-H6B
 with sigma of 0.02
 Nd1-H9C \\sim Nd1-H9D
 with sigma of 0.02
 Nd1-H5C \\sim Nd1-H5D
 with sigma of 0.02
 Nd1-H7D \\sim Nd1-H7E
 with sigma of 0.02
 Nd1-H1C \\sim Nd1-H1D
 with sigma of 0.02
 Nd1-H4D \\sim Nd1-H4E
 with sigma of 0.02
 Nd1-H8D \\sim Nd1-H8E
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C13, C14, C16, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(P2A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(S3A)=Sof(S4A)=
 Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15D)=
 Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(O11)=Sof(H11G)=
 Sof(H11H)=1-FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=
 Sof(H16B)=Sof(H16C)=Sof(P2)=Sof(S3)=Sof(S4)=FVAR(1)
 Fixed Uiso: C9A(0.04) C10A(0.04) C11A(0.04) C12A(0.04) C13A(0.04) C14A(0.04)
 C15A(0.04) C16A(0.04)
6.a Riding coordinates:
 C12A(H12D,H12E,H12F)
6.b Free rotating group:
 O10(H10B,H10C), O11(H11G,H11H)
6.c Ternary CH refined with riding coordinates:
 C2(H2), C6(H6), C10(H10), C14(H14), C18(H18), C22(H22), C10A(H10A), C14A(H14A)
6.d Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B), C9(H9A,H9B), C13(H13A,H13B), C17(H17A,H17B),
 C21(H21A,H21B), C9A(H9AA,H9AB), C13A(H13C,H13D)
6.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C11A(H11D,H11E,H11F), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.37269(18) 0.91713(10) 0.6234(2) 0.0200(5) Uani 1 1 d . . . . .
H1A H 0.322833 0.920709 0.660500 0.024 Uiso 1 1 calc R U . . .
H1B H 0.417648 0.919332 0.691633 0.024 Uiso 1 1 calc R U . . .
C2 C 0.37845(18) 0.96477(10) 0.5383(3) 0.0219(6) Uani 1 1 d . . . . .
H2 H 0.402385 0.952918 0.464517 0.026 Uiso 1 1 calc R U . . .
C3 C 0.4333(2) 1.00584(12) 0.6058(3) 0.0311(7) Uani 1 1 d . . . . .
H3A H 0.409313 1.019441 0.675759 0.047 Uiso 1 1 calc R U . . .
H3B H 0.440794 1.034439 0.549036 0.047 Uiso 1 1 calc R U . . .
H3C H 0.485192 0.990047 0.635860 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2962(2) 0.98817(13) 0.4936(3) 0.0345(7) Uani 1 1 d . . . . .
H4A H 0.263421 0.962435 0.443326 0.052 Uiso 1 1 calc R U . . .
H4B H 0.302442 1.019349 0.444011 0.052 Uiso 1 1 calc R U . . .
H4C H 0.270134 0.997719 0.564989 0.052 Uiso 1 1 calc R U . . .
C5 C 0.29308(19) 0.84459(11) 0.4284(3) 0.0235(6) Uani 1 1 d . . . . .
H5A H 0.287349 0.878122 0.383122 0.028 Uiso 1 1 calc R U . . .
H5B H 0.310388 0.818230 0.371586 0.028 Uiso 1 1 calc R U . . .
C6 C 0.21028(19) 0.82867(13) 0.4569(3) 0.0299(7) Uani 1 1 d . . . . .
H6 H 0.216650 0.795982 0.507191 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1703(2) 0.86925(16) 0.5298(4) 0.0426(9) Uani 1 1 d . . . . .
H7A H 0.203661 0.875465 0.609213 0.064 Uiso 1 1 calc R U . . .
H7B H 0.117831 0.856429 0.544265 0.064 Uiso 1 1 calc R U . . .
H7C H 0.163875 0.901915 0.482965 0.064 Uiso 1 1 calc R U . . .
C8 C 0.1569(2) 0.81591(17) 0.3353(4) 0.0478(10) Uani 1 1 d . . . . .
H8A H 0.149787 0.847298 0.283838 0.072 Uiso 1 1 calc R U . . .
H8B H 0.104696 0.803766 0.353046 0.072 Uiso 1 1 calc R U . . .
H8C H 0.182014 0.788505 0.291567 0.072 Uiso 1 1 calc R U . . .
P1 P 0.37364(4) 0.85220(2) 0.55772(7) 0.01707(14) Uani 1 1 d . . . . .
S1 S 0.35752(4) 0.80075(3) 0.69204(6) 0.02010(14) Uani 1 1 d . . . . .
S2 S 0.47645(5) 0.84511(3) 0.48498(7) 0.02310(15) Uani 1 1 d . . . . .
C9 C 0.8763(3) 0.7038(2) 1.0385(4) 0.0182(7) Uani 0.830(2) 1 d D . P A 1
H9A H 0.849110 0.727048 1.091662 0.022 Uiso 0.830(2) 1 calc R U P A 1
H9B H 0.887970 0.670710 1.084014 0.022 Uiso 0.830(2) 1 calc R U P A 1
C10 C 0.9570(4) 0.7294(4) 1.0216(9) 0.0221(9) Uani 0.830(2) 1 d D . P A 1
H10 H 0.980879 0.709269 0.957511 0.027 Uiso 0.830(2) 1 calc R U P A 1
C11 C 1.0136(8) 0.7254(8) 1.1444(16) 0.037(2) Uani 0.830(2) 1 d D . P A 1
H11A H 0.990372 0.744147 1.208916 0.055 Uiso 0.830(2) 1 calc R U P A 1
H11B H 1.065309 0.740940 1.134657 0.055 Uiso 0.830(2) 1 calc R U P A 1
H11C H 1.021145 0.688647 1.167834 0.055 Uiso 0.830(2) 1 calc R U P A 1
C12 C 0.9480(12) 0.7861(6) 0.980(2) 0.037(2) Uani 0.830(2) 1 d D U P A 1
H12A H 0.915596 0.787866 0.898752 0.056 Uiso 0.830(2) 1 calc R U P A 1
H12B H 1.000893 0.801016 0.975537 0.056 Uiso 0.830(2) 1 calc R U P A 1
H12C H 0.921796 0.805994 1.039699 0.056 Uiso 0.830(2) 1 calc R U P A 1
C13 C 0.8623(2) 0.65675(13) 0.7918(3) 0.0221(7) Uani 0.830(2) 1 d D . P A 1
H13A H 0.826748 0.654303 0.712017 0.027 Uiso 0.830(2) 1 calc R U P A 1
H13B H 0.906849 0.680146 0.778483 0.027 Uiso 0.830(2) 1 calc R U P A 1
C14 C 0.8974(4) 0.6032(2) 0.8198(5) 0.0682(17) Uani 0.830(2) 1 d D U P A 1
H14 H 0.848745 0.580863 0.800530 0.082 Uiso 0.830(2) 1 calc R U P A 1
C15 C 0.9275(6) 0.5851(3) 0.9320(7) 0.110(3) Uani 0.830(2) 1 d D U P A 1
H15A H 0.981260 0.599298 0.955723 0.164 Uiso 0.830(2) 1 calc R U P A 1
H15B H 0.930127 0.546931 0.929586 0.164 Uiso 0.830(2) 1 calc R U P A 1
H15C H 0.893039 0.595909 0.992357 0.164 Uiso 0.830(2) 1 calc R U P A 1
C16 C 0.9460(5) 0.5860(3) 0.7180(6) 0.088(3) Uani 0.830(2) 1 d D U P A 1
H16A H 0.915189 0.592858 0.636970 0.132 Uiso 0.830(2) 1 calc R U P A 1
H16B H 0.957530 0.548580 0.726352 0.132 Uiso 0.830(2) 1 calc R U P A 1
H16C H 0.996252 0.605555 0.726025 0.132 Uiso 0.830(2) 1 calc R U P A 1
P2 P 0.80596(5) 0.68951(3) 0.89990(7) 0.0165(2) Uani 0.830(2) 1 d D . P A 1
S3 S 0.76007(5) 0.75491(3) 0.81737(8) 0.0207(2) Uani 0.830(2) 1 d D . P A 1
S4 S 0.72439(13) 0.64004(8) 0.9521(2) 0.0222(4) Uani 0.830(2) 1 d D . P A 1
C17 C 0.79339(17) 0.52604(11) 0.4486(3) 0.0228(6) Uani 1 1 d . . . . .
H17A H 0.773566 0.557962 0.485292 0.027 Uiso 1 1 calc R U . . .
H17B H 0.843184 0.515656 0.501657 0.027 Uiso 1 1 calc R U . . .
C18 C 0.8156(2) 0.54087(13) 0.3214(3) 0.0310(7) Uani 1 1 d . . . . .
H18 H 0.764970 0.543586 0.262283 0.037 Uiso 1 1 calc R U . . .
C19 C 0.8682(3) 0.50142(18) 0.2712(4) 0.0509(10) Uani 1 1 d . . . . .
H19A H 0.915676 0.495220 0.331707 0.076 Uiso 1 1 calc R U . . .
H19B H 0.884487 0.514628 0.194429 0.076 Uiso 1 1 calc R U . . .
H19C H 0.838760 0.468652 0.254543 0.076 Uiso 1 1 calc R U . . .
C20 C 0.8551(3) 0.59465(15) 0.3309(4) 0.0494(10) Uani 1 1 d . . . . .
H20A H 0.818985 0.620012 0.360956 0.074 Uiso 1 1 calc R U . . .
H20B H 0.866732 0.605412 0.249302 0.074 Uiso 1 1 calc R U . . .
H20C H 0.904960 0.592991 0.388390 0.074 Uiso 1 1 calc R U . . .
C21 C 0.76234(18) 0.40920(11) 0.4509(3) 0.0245(6) Uani 1 1 d . . . . .
H21A H 0.717771 0.384890 0.424182 0.029 Uiso 1 1 calc R U . . .
H21B H 0.796801 0.409577 0.384882 0.029 Uiso 1 1 calc R U . . .
C22 C 0.8115(2) 0.38578(13) 0.5665(3) 0.0362(8) Uani 1 1 d . . . . .
H22 H 0.781799 0.392749 0.637688 0.043 Uiso 1 1 calc R U . . .
C23 C 0.8929(3) 0.40970(18) 0.5967(6) 0.086(2) Uani 1 1 d . . . . .
H23A H 0.921363 0.407082 0.524894 0.129 Uiso 1 1 calc R U . . .
H23B H 0.922948 0.391128 0.666589 0.129 Uiso 1 1 calc R U . . .
H23C H 0.887541 0.446505 0.618499 0.129 Uiso 1 1 calc R U . . .
C24 C 0.8172(3) 0.32715(14) 0.5529(4) 0.0488(10) Uani 1 1 d . . . . .
H24A H 0.763398 0.312193 0.537961 0.073 Uiso 1 1 calc R U . . .
H24B H 0.846265 0.312313 0.628734 0.073 Uiso 1 1 calc R U . . .
H24C H 0.845740 0.318994 0.483237 0.073 Uiso 1 1 calc R U . . .
P3 P 0.71967(4) 0.47440(3) 0.45824(6) 0.01627(14) Uani 1 1 d . . . . .
S5 S 0.68278(4) 0.48179(3) 0.62448(6) 0.01877(13) Uani 1 1 d . . . . .
S6 S 0.63323(4) 0.48124(3) 0.31292(6) 0.01898(13) Uani 1 1 d . . . . .
Nd1 Nd 0.54954(2) 0.64897(2) 0.55265(2) 0.01502(5) Uani 1 1 d D . . . .
O1 O 0.53935(13) 0.70268(8) 0.3435(2) 0.0242(4) Uani 1 1 d D . . . .
H1C H 0.5694(18) 0.6918(13) 0.294(2) 0.036 Uiso 1 1 d D U . . .
H1D H 0.4934(13) 0.7035(14) 0.303(3) 0.036 Uiso 1 1 d D U . . .
O2 O 0.66237(14) 0.70998(9) 0.5476(2) 0.0321(5) Uani 1 1 d D . . . .
H2A H 0.690(2) 0.7231(14) 0.612(2) 0.048 Uiso 1 1 d D U . . .
H2B H 0.686(2) 0.7176(15) 0.488(2) 0.048 Uiso 1 1 d D U . . .
O3 O 0.58408(13) 0.69147(8) 0.76013(19) 0.0250(4) Uani 1 1 d D . . . .
H3D H 0.564(2) 0.7179(10) 0.783(3) 0.038 Uiso 1 1 d D U . . .
H3E H 0.6235(17) 0.6826(13) 0.810(2) 0.038 Uiso 1 1 d D U . . .
O4 O 0.46608(14) 0.72619(8) 0.5488(2) 0.0314(5) Uani 1 1 d D . . . .
H4D H 0.482(2) 0.7560(8) 0.533(4) 0.047 Uiso 1 1 d D U . . .
H4E H 0.435(2) 0.7308(12) 0.602(3) 0.047 Uiso 1 1 d D U . . .
O5 O 0.44775(14) 0.63310(8) 0.6930(2) 0.0274(5) Uani 1 1 d D . . . .
H5C H 0.460(2) 0.6401(14) 0.7698(17) 0.041 Uiso 1 1 d D U . . .
H5D H 0.424(2) 0.6051(10) 0.694(3) 0.041 Uiso 1 1 d D U . . .
O6 O 0.42272(12) 0.62497(7) 0.42265(19) 0.0213(4) Uani 1 1 d D . . . .
H6A H 0.3976(18) 0.6436(10) 0.367(3) 0.032 Uiso 1 1 d D U . . .
H6B H 0.4018(18) 0.5954(8) 0.416(3) 0.032 Uiso 1 1 d D U . . .
O7 O 0.52220(12) 0.55246(7) 0.56040(19) 0.0205(4) Uani 1 1 d D . . . .
H7D H 0.4861(16) 0.5396(10) 0.595(3) 0.031 Uiso 1 1 d D U . . .
H7E H 0.5598(14) 0.5304(9) 0.576(3) 0.031 Uiso 1 1 d D U . . .
O8 O 0.61590(13) 0.60098(7) 0.39959(19) 0.0230(4) Uani 1 1 d D . . . .
H8D H 0.627(2) 0.6144(11) 0.333(2) 0.035 Uiso 1 1 d D U . . .
H8E H 0.608(2) 0.5687(7) 0.384(3) 0.035 Uiso 1 1 d D U . . .
O9 O 0.66523(13) 0.60475(8) 0.6756(2) 0.0254(4) Uani 1 1 d D . . . .
H9C H 0.680(2) 0.6107(13) 0.7492(19) 0.038 Uiso 1 1 d D U . . .
H9D H 0.676(2) 0.5731(8) 0.662(3) 0.038 Uiso 1 1 d D U . . .
O10 O 0.63203(16) 0.64972(9) 0.1870(2) 0.0312(5) Uani 1 1 d G . . . .
H10B H 0.675313 0.651987 0.156110 0.047 Uiso 1 1 d G U . . .
H10C H 0.593272 0.645058 0.129680 0.047 Uiso 1 1 d G U . . .
P2A P 0.8368(3) 0.65678(16) 0.9136(4) 0.0194(11) Uani 0.170(2) 1 d D . P A 2
C9A C 0.872(2) 0.7042(14) 1.036(3) 0.040 Uiso 0.170(2) 1 d D U P A 2
H9AA H 0.833069 0.733251 1.032365 0.048 Uiso 0.170(2) 1 calc R U P A 2
H9AB H 0.873177 0.686937 1.117162 0.048 Uiso 0.170(2) 1 calc R U P A 2
C10A C 0.956(3) 0.727(3) 1.027(6) 0.040 Uiso 0.170(2) 1 d D U P A 2
H10A H 0.980428 0.705413 0.966787 0.048 Uiso 0.170(2) 1 calc R U P A 2
C11A C 1.009(4) 0.723(4) 1.152(9) 0.040 Uiso 0.170(2) 1 d D U P A 2
H11D H 0.990157 0.747240 1.210894 0.060 Uiso 0.170(2) 1 calc R U P A 2
H11E H 1.064286 0.731942 1.141843 0.060 Uiso 0.170(2) 1 calc R U P A 2
H11F H 1.007545 0.687285 1.183557 0.060 Uiso 0.170(2) 1 calc R U P A 2
C12A C 0.953(6) 0.783(3) 0.981(11) 0.040 Uiso 0.170(2) 1 d D U P A 2
H12D H 0.917467 0.785035 0.904157 0.060 Uiso 0.170(2) 1 d R U P A 2
H12E H 0.933747 0.806165 1.039777 0.060 Uiso 0.170(2) 1 d R U P A 2
H12F H 1.005427 0.793595 0.967927 0.060 Uiso 0.170(2) 1 d R U P A 2
S3A S 0.8351(3) 0.69166(17) 0.7499(4) 0.0250(11) Uani 0.170(2) 1 d D . P A 2
S4A S 0.7367(6) 0.6245(4) 0.9548(14) 0.031(2) Uani 0.170(2) 1 d D . P A 2
C13A C 0.9123(11) 0.6061(6) 0.928(2) 0.040 Uiso 0.170(2) 1 d D U P A 2
H13C H 0.961484 0.619170 0.898819 0.048 Uiso 0.170(2) 1 calc R U P A 2
H13D H 0.925786 0.595632 1.015615 0.048 Uiso 0.170(2) 1 calc R U P A 2
C14A C 0.8799(12) 0.5598(6) 0.8514(19) 0.040 Uiso 0.170(2) 1 d D U P A 2
H14A H 0.915007 0.567560 0.787299 0.048 Uiso 0.170(2) 1 calc R U P A 2
C15A C 0.8198(12) 0.5519(8) 0.7692(18) 0.040 Uiso 0.170(2) 1 d D U P A 2
H15D H 0.837298 0.533910 0.698537 0.060 Uiso 0.170(2) 1 calc R U P A 2
H15E H 0.795367 0.585331 0.742110 0.060 Uiso 0.170(2) 1 calc R U P A 2
H15F H 0.780642 0.530182 0.803736 0.060 Uiso 0.170(2) 1 calc R U P A 2
C16A C 0.9257(13) 0.5093(7) 0.889(2) 0.040 Uiso 0.170(2) 1 d D U P A 2
H16D H 0.980702 0.517769 0.924629 0.060 Uiso 0.170(2) 1 calc R U P A 2
H16E H 0.926323 0.487008 0.816581 0.060 Uiso 0.170(2) 1 calc R U P A 2
H16F H 0.899424 0.490737 0.950811 0.060 Uiso 0.170(2) 1 calc R U P A 2
O11 O 0.7040(8) 0.7725(5) 0.8246(13) 0.029(3) Uani 0.170(2) 1 d G . P A 2
H11G H 0.655806 0.769014 0.791039 0.044 Uiso 0.170(2) 1 d G U P A 2
H11H H 0.718389 0.741977 0.848328 0.044 Uiso 0.170(2) 1 d G U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.547(4) . ?
C1 P1 1.813(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.524(4) . ?
C2 C4 1.530(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.532(4) . ?
C5 P1 1.832(3) . ?
C6 H6 1.0000 . ?
C6 C7 1.525(5) . ?
C6 C8 1.535(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
P1 S1 2.0213(10) . ?
P1 S2 2.0189(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.546(5) . ?
C9 P2 1.829(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.541(5) . ?
C10 C12 1.525(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.509(6) . ?
C13 P2 1.824(4) . ?
C14 H14 1.0000 . ?
C14 C15 1.344(9) . ?
C14 C16 1.539(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
P2 S3 2.0076(12) . ?
P2 S4 2.014(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.540(4) . ?
C17 P3 1.831(3) . ?
C18 H18 1.0000 . ?
C18 C19 1.501(5) . ?
C18 C20 1.529(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.535(4) . ?
C21 P3 1.826(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.501(6) . ?
C22 C24 1.514(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
P3 S5 2.0132(10) . ?
P3 S6 2.0116(9) . ?
Nd1 O1 2.656(2) . y
Nd1 O2 2.473(2) . y
Nd1 O3 2.512(2) . y
Nd1 O4 2.427(2) . y
Nd1 O5 2.495(2) . y
Nd1 O6 2.480(2) . y
Nd1 O7 2.5196(19) . y
Nd1 O8 2.471(2) . y
Nd1 O9 2.487(2) . y
O1 H1C 0.837(18) . ?
O1 H1D 0.840(17) . ?
O2 H2A 0.856(18) . ?
O2 H2B 0.828(18) . ?
O3 H3D 0.811(17) . ?
O3 H3E 0.833(17) . ?
O4 H4D 0.836(17) . ?
O4 H4E 0.842(18) . ?
O5 H5C 0.858(18) . ?
O5 H5D 0.821(17) . ?
O6 H6A 0.844(17) . ?
O6 H6B 0.835(17) . ?
O7 H7D 0.829(17) . ?
O7 H7E 0.850(17) . ?
O8 H8D 0.847(17) . ?
O8 H8E 0.852(17) . ?
O9 H9C 0.826(17) . ?
O9 H9D 0.848(17) . ?
O10 H10B 0.8503 . ?
O10 H10C 0.8500 . ?
P2A C9A 1.845(16) . ?
P2A S3A 1.999(6) . ?
P2A S4A 1.992(11) . ?
P2A C13A 1.814(14) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.547(18) . ?
C10A H10A 1.0000 . ?
C10A C11A 1.535(18) . ?
C10A C12A 1.523(18) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9599 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C14A 1.510(17) . ?
C14A H14A 1.0000 . ?
C14A C15A 1.276(17) . ?
C14A C16A 1.537(17) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
O11 H11G 0.8499 . ?
O11 H11H 0.8503 . ?

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
H1A C1 H1B 107.1 . . ?
C2 C1 H1A 107.6 . . ?
C2 C1 H1B 107.6 . . ?
C2 C1 P1 118.75(19) . . ?
P1 C1 H1A 107.6 . . ?
P1 C1 H1B 107.6 . . ?
C1 C2 H2 108.3 . . ?
C3 C2 C1 109.8(2) . . ?
C3 C2 H2 108.3 . . ?
C3 C2 C4 110.4(3) . . ?
C4 C2 C1 111.8(3) . . ?
C4 C2 H2 108.3 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H5A C5 H5B 107.1 . . ?
C6 C5 H5A 107.7 . . ?
C6 C5 H5B 107.7 . . ?
C6 C5 P1 118.3(2) . . ?
P1 C5 H5A 107.7 . . ?
P1 C5 H5B 107.7 . . ?
C5 C6 H6 107.7 . . ?
C5 C6 C8 109.0(3) . . ?
C7 C6 C5 114.1(3) . . ?
C7 C6 H6 107.7 . . ?
C7 C6 C8 110.4(3) . . ?
C8 C6 H6 107.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 P1 C5 110.90(13) . . ?
C1 P1 S1 107.50(9) . . ?
C1 P1 S2 107.13(10) . . ?
C5 P1 S1 109.32(10) . . ?
C5 P1 S2 105.91(11) . . ?
S2 P1 S1 116.06(4) . . ?
H9A C9 H9B 107.2 . . ?
C10 C9 H9A 107.8 . . ?
C10 C9 H9B 107.8 . . ?
C10 C9 P2 117.9(4) . . ?
P2 C9 H9A 107.8 . . ?
P2 C9 H9B 107.8 . . ?
C9 C10 H10 108.4 . . ?
C11 C10 C9 108.6(5) . . ?
C11 C10 H10 108.4 . . ?
C12 C10 C9 112.7(5) . . ?
C12 C10 H10 108.4 . . ?
C12 C10 C11 110.2(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 106.8 . . ?
C14 C13 H13A 107.1 . . ?
C14 C13 H13B 107.1 . . ?
C14 C13 P2 120.9(3) . . ?
P2 C13 H13A 107.1 . . ?
P2 C13 H13B 107.1 . . ?
C13 C14 H14 100.9 . . ?
C13 C14 C16 110.4(4) . . ?
C15 C14 C13 126.0(6) . . ?
C15 C14 H14 100.9 . . ?
C15 C14 C16 112.9(6) . . ?
C16 C14 H14 100.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 P2 S3 111.8(2) . . ?
C9 P2 S4 106.43(19) . . ?
C13 P2 C9 107.0(2) . . ?
C13 P2 S3 107.24(12) . . ?
C13 P2 S4 109.56(13) . . ?
S3 P2 S4 114.59(7) . . ?
H17A C17 H17B 107.0 . . ?
C18 C17 H17A 107.6 . . ?
C18 C17 H17B 107.6 . . ?
C18 C17 P3 119.0(2) . . ?
P3 C17 H17A 107.6 . . ?
P3 C17 H17B 107.6 . . ?
C17 C18 H18 107.9 . . ?
C19 C18 C17 113.4(3) . . ?
C19 C18 H18 107.9 . . ?
C19 C18 C20 110.8(3) . . ?
C20 C18 C17 108.7(3) . . ?
C20 C18 H18 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 107.0 . . ?
C22 C21 H21A 107.4 . . ?
C22 C21 H21B 107.4 . . ?
C22 C21 P3 119.6(2) . . ?
P3 C21 H21A 107.4 . . ?
P3 C21 H21B 107.4 . . ?
C21 C22 H22 107.4 . . ?
C23 C22 C21 113.3(3) . . ?
C23 C22 H22 107.4 . . ?
C23 C22 C24 110.9(3) . . ?
C24 C22 C21 110.0(3) . . ?
C24 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 P3 S5 106.46(10) . . ?
C17 P3 S6 108.47(10) . . ?
C21 P3 C17 112.48(14) . . ?
C21 P3 S5 107.45(10) . . ?
C21 P3 S6 107.04(10) . . ?
S6 P3 S5 115.06(4) . . ?
O2 Nd1 O1 67.07(7) . . y
O2 Nd1 O3 70.35(7) . . y
O2 Nd1 O5 135.85(7) . . y
O2 Nd1 O6 138.76(7) . . y
O2 Nd1 O7 140.08(8) . . y
O2 Nd1 O9 75.47(8) . . y
O3 Nd1 O1 122.22(7) . . y
O3 Nd1 O7 114.56(7) . . y
O4 Nd1 O1 66.11(7) . . y
O4 Nd1 O2 86.14(8) . . y
O4 Nd1 O3 73.95(8) . . y
O4 Nd1 O5 72.19(8) . . y
O4 Nd1 O6 74.82(7) . . y
O4 Nd1 O7 133.77(7) . . y
O4 Nd1 O8 135.40(8) . . y
O4 Nd1 O9 142.40(8) . . y
O5 Nd1 O1 130.37(7) . . y
O5 Nd1 O3 66.89(7) . . y
O5 Nd1 O7 70.96(7) . . y
O6 Nd1 O1 71.78(6) . . y
O6 Nd1 O3 134.36(7) . . y
O6 Nd1 O5 72.36(7) . . y
O6 Nd1 O7 68.15(6) . . y
O6 Nd1 O9 138.52(6) . . y
O7 Nd1 O1 123.20(6) . . y
O8 Nd1 O1 69.78(6) . . y
O8 Nd1 O2 82.79(8) . . y
O8 Nd1 O3 139.32(7) . . y
O8 Nd1 O5 138.94(7) . . y
O8 Nd1 O6 85.75(7) . . y
O8 Nd1 O7 68.72(7) . . y
O8 Nd1 O9 75.08(7) . . y
O9 Nd1 O1 130.82(7) . . y
O9 Nd1 O3 69.07(7) . . y
O9 Nd1 O5 98.69(8) . . y
O9 Nd1 O7 70.65(7) . . y
Nd1 O1 H1C 114(2) . . ?
Nd1 O1 H1D 115(2) . . ?
H1C O1 H1D 105(3) . . ?
Nd1 O2 H2A 124(2) . . ?
Nd1 O2 H2B 128(2) . . ?
H2A O2 H2B 106(3) . . ?
Nd1 O3 H3D 126(2) . . ?
Nd1 O3 H3E 123(2) . . ?
H3D O3 H3E 110(3) . . ?
Nd1 O4 H4D 123(2) . . ?
Nd1 O4 H4E 121(2) . . ?
H4D O4 H4E 105(3) . . ?
Nd1 O5 H5C 118(2) . . ?
Nd1 O5 H5D 122(2) . . ?
H5C O5 H5D 103(3) . . ?
Nd1 O6 H6A 125.7(19) . . ?
Nd1 O6 H6B 126.7(19) . . ?
H6A O6 H6B 107(3) . . ?
Nd1 O7 H7D 123.7(19) . . ?
Nd1 O7 H7E 121.6(19) . . ?
H7D O7 H7E 103(3) . . ?
Nd1 O8 H8D 123.7(19) . . ?
Nd1 O8 H8E 123(2) . . ?
H8D O8 H8E 105(3) . . ?
Nd1 O9 H9C 124(2) . . ?
Nd1 O9 H9D 121(2) . . ?
H9C O9 H9D 108(3) . . ?
H10B O10 H10C 109.5 . . ?
C9A P2A S3A 108.6(13) . . ?
C9A P2A S4A 107.9(12) . . ?
S4A P2A S3A 118.9(4) . . ?
C13A P2A C9A 104.9(14) . . ?
C13A P2A S3A 108.7(8) . . ?
C13A P2A S4A 107.0(8) . . ?
P2A C9A H9AA 108.7 . . ?
P2A C9A H9AB 108.7 . . ?
H9AA C9A H9AB 107.6 . . ?
C10A C9A P2A 114(2) . . ?
C10A C9A H9AA 108.7 . . ?
C10A C9A H9AB 108.7 . . ?
C9A C10A H10A 107.6 . . ?
C11A C10A C9A 110(3) . . ?
C11A C10A H10A 107.6 . . ?
C12A C10A C9A 113(3) . . ?
C12A C10A H10A 107.6 . . ?
C12A C10A C11A 110(3) . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 108.9 . . ?
C10A C12A H12E 110.7 . . ?
C10A C12A H12F 108.8 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
P2A C13A H13C 110.0 . . ?
P2A C13A H13D 110.0 . . ?
H13C C13A H13D 108.4 . . ?
C14A C13A P2A 108.5(11) . . ?
C14A C13A H13C 110.0 . . ?
C14A C13A H13D 110.0 . . ?
C13A C14A H14A 91.7 . . ?
C13A C14A C16A 112.4(14) . . ?
C15A C14A C13A 135.2(16) . . ?
C15A C14A H14A 91.7 . . ?
C15A C14A C16A 112.1(15) . . ?
C16A C14A H14A 91.7 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
H11G O11 H11H 104.5 . . ?

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
C2 C1 P1 C5 -56.7(3) . . . . ?
C2 C1 P1 S1 -176.1(2) . . . . ?
C2 C1 P1 S2 58.5(2) . . . . ?
C6 C5 P1 C1 -85.5(3) . . . . ?
C6 C5 P1 S1 32.8(3) . . . . ?
C6 C5 P1 S2 158.6(2) . . . . ?
P1 C1 C2 C3 -139.2(2) . . . . ?
P1 C1 C2 C4 98.0(3) . . . . ?
P1 C5 C6 C7 65.4(3) . . . . ?
P1 C5 C6 C8 -170.7(2) . . . . ?
C10 C9 P2 C13 47.7(6) . . . . ?
C10 C9 P2 S3 -69.4(6) . . . . ?
C10 C9 P2 S4 164.8(5) . . . . ?
C14 C13 P2 C9 66.5(5) . . . . ?
C14 C13 P2 S3 -173.4(4) . . . . ?
C14 C13 P2 S4 -48.5(5) . . . . ?
P2 C9 C10 C11 -166.3(9) . . . . ?
P2 C9 C10 C12 71.2(11) . . . . ?
P2 C13 C14 C15 -35.0(10) . . . . ?
P2 C13 C14 C16 -176.5(5) . . . . ?
C18 C17 P3 C21 79.5(3) . . . . ?
C18 C17 P3 S5 -163.0(2) . . . . ?
C18 C17 P3 S6 -38.7(3) . . . . ?
C22 C21 P3 C17 79.0(3) . . . . ?
C22 C21 P3 S5 -37.8(3) . . . . ?
C22 C21 P3 S6 -161.9(2) . . . . ?
P3 C17 C18 C19 -74.5(4) . . . . ?
P3 C17 C18 C20 161.8(3) . . . . ?
P3 C21 C22 C23 -73.8(4) . . . . ?
P3 C21 C22 C24 161.4(3) . . . . ?
P2A C9A C10A C11A -130(5) . . . . ?
P2A C9A C10A C12A 106(6) . . . . ?
P2A C13A C14A C15A 12(4) . . . . ?
P2A C13A C14A C16A -161.1(16) . . . . ?
C9A P2A C13A C14A 167.3(18) . . . . ?
S3A P2A C9A C10A -58(4) . . . . ?
S3A P2A C13A C14A -76.7(16) . . . . ?
S4A P2A C9A C10A 172(3) . . . . ?
S4A P2A C13A C14A 52.9(17) . . . . ?
C13A P2A C9A C10A 58(4) . . . . ?

_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
;
