# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_D-1
_database_code_depnum_ccdc_archive 'CCDC 2372839'
loop_
_audit_author_name
_audit_author_address
'Guo Peng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;
_audit_creation_date             2024-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H33 Dy N3 O15 P3, 2(H2 O)'
_chemical_formula_sum            'C18 H37 Dy N3 O17 P3'
_chemical_formula_weight         822.91
_chemical_absolute_configuration ad
_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'
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'

_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      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   12.4345(3)
_cell_length_b                   12.4345(3)
_cell_length_c                   18.7179(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2894.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9774
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      33.12
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.765
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    2.829
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19262
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.724
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                4840
_reflns_number_total             4953
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.075(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4953
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.041
_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)+(0.0239P)²+0.2640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0612
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.925(11)
 0.075(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 H16C-H17B
 2.4 with sigma of 0.02
4.a Free rotating group:
 O16(H16C,H16D), O17(H17A,H17B)
4.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3A), C5(H5), C11(H11), C17(H17)
4.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3B,H3C), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B)
4.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O8(H8), O13(H13)
;
_atom_sites_solution_hydrogens   mixed
_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
Dy1 Dy 0.43093(2) 0.53934(2) 0.46792(2) 0.01364(10) Uani 1 1 d . . . . .
P1 P 0.52554(13) 0.30056(12) 0.38851(8) 0.0168(3) Uani 1 1 d . . . . .
P2 P 0.68496(12) 0.56673(13) 0.54562(8) 0.0173(3) Uani 1 1 d . . . . .
P3 P 0.43243(13) 0.76427(12) 0.58996(9) 0.0180(3) Uani 1 1 d . . . . .
O1 O 0.5073(3) 0.3761(3) 0.4495(2) 0.0219(10) Uani 1 1 d . . . . .
O2 O 0.5308(4) 0.3514(4) 0.3159(2) 0.0281(11) Uani 1 1 d . . . . .
O3 O 0.6281(4) 0.2321(4) 0.3999(2) 0.0277(10) Uani 1 1 d . . . . .
H3 H 0.6297 0.2101 0.4412 0.042 Uiso 1 1 calc R U . . .
O4 O 0.4435(4) -0.0417(4) 0.3957(3) 0.0326(11) Uani 1 1 d . . . . .
O5 O 0.2762(4) -0.0969(4) 0.3727(3) 0.0367(12) Uani 1 1 d . . . . .
O6 O 0.6012(4) 0.5835(4) 0.4895(2) 0.0256(11) Uani 1 1 d . . . . .
O7 O 0.6439(4) 0.5541(4) 0.6201(3) 0.0332(12) Uani 1 1 d . . . . .
O8 O 0.7675(4) 0.6579(4) 0.5390(3) 0.0313(11) Uani 1 1 d . . . . .
H8 H 0.7955 0.6688 0.5780 0.047 Uiso 1 1 calc R U . . .
O9 O 0.9932(4) 0.4565(4) 0.4723(3) 0.0384(12) Uani 1 1 d . . . . .
O10 O 1.0377(4) 0.2865(4) 0.4489(3) 0.0397(13) Uani 1 1 d . . . . .
O11 O 0.4045(4) 0.6950(3) 0.5269(2) 0.0265(10) Uani 1 1 d . . . . .
O12 O 0.4645(4) 0.7058(4) 0.6568(3) 0.0291(11) Uani 1 1 d . . . . .
O13 O 0.3373(4) 0.8406(4) 0.6025(2) 0.0284(10) Uani 1 1 d . . . . .
H13 H 0.3474 0.8751 0.6392 0.043 Uiso 1 1 calc R U . . .
O14 O 0.5227(4) 1.0871(4) 0.5462(3) 0.0361(12) Uani 1 1 d . . . . .
O15 O 0.6861(4) 1.1459(4) 0.5174(3) 0.0406(13) Uani 1 1 d . . . . .
N1 N 0.3770(4) 0.1523(4) 0.4479(3) 0.0187(11) Uani 1 1 d . . . . .
H1 H 0.4396 0.1183 0.4704 0.022 Uiso 1 1 calc R U . . .
N2 N 0.8368(4) 0.4035(4) 0.5659(3) 0.0177(11) Uani 1 1 d . . . . .
H2 H 0.8849 0.4634 0.5775 0.021 Uiso 1 1 calc R U . . .
N3 N 0.5917(4) 0.9161(4) 0.6210(3) 0.0175(11) Uani 1 1 d . . . . .
H3A H 0.5320 0.9560 0.6425 0.021 Uiso 1 1 calc R U . . .
C1 C 0.4141(5) 0.2058(5) 0.3812(3) 0.0220(13) Uani 1 1 d . . . . .
H1A H 0.3534 0.2436 0.3607 0.026 Uiso 1 1 calc R U . . .
H1B H 0.4349 0.1501 0.3476 0.026 Uiso 1 1 calc R U . . .
C2 C 0.3241(6) 0.2235(5) 0.5030(3) 0.0252(15) Uani 1 1 d . . . . .
H2A H 0.3775 0.2620 0.5308 0.030 Uiso 1 1 calc R U . . .
H2B H 0.2763 0.2751 0.4805 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2622(8) 0.1457(6) 0.5490(4) 0.043(2) Uani 1 1 d . . . . .
H3B H 0.3023 0.1295 0.5921 0.052 Uiso 1 1 calc R U . . .
H3C H 0.1935 0.1765 0.5626 0.052 Uiso 1 1 calc R U . . .
C4 C 0.2452(7) 0.0456(6) 0.5063(4) 0.0333(17) Uani 1 1 d . . . . .
H4A H 0.1691 0.0306 0.5012 0.040 Uiso 1 1 calc R U . . .
H4B H 0.2794 -0.0153 0.5293 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2958(5) 0.0666(5) 0.4337(4) 0.0211(13) Uani 1 1 d . . . . .
H5 H 0.2405 0.0961 0.4019 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3449(5) -0.0320(5) 0.3979(3) 0.0228(14) Uani 1 1 d . . . . .
C7 C 0.7509(5) 0.4436(5) 0.5180(4) 0.0234(14) Uani 1 1 d . . . . .
H7A H 0.6967 0.3879 0.5134 0.028 Uiso 1 1 calc R U . . .
H7B H 0.7817 0.4550 0.4710 0.028 Uiso 1 1 calc R U . . .
C8 C 0.7973(6) 0.3540(6) 0.6348(3) 0.0267(15) Uani 1 1 d . . . . .
H8A H 0.7379 0.3051 0.6262 0.032 Uiso 1 1 calc R U . . .
H8B H 0.7745 0.4089 0.6683 0.032 Uiso 1 1 calc R U . . .
C9 C 0.8955(6) 0.2943(6) 0.6620(4) 0.0299(15) Uani 1 1 d . . . . .
H9A H 0.8746 0.2352 0.6928 0.036 Uiso 1 1 calc R U . . .
H9B H 0.9424 0.3423 0.6885 0.036 Uiso 1 1 calc R U . . .
C10 C 0.9518(7) 0.2526(7) 0.5947(4) 0.044(2) Uani 1 1 d . . . . .
H10A H 1.0286 0.2657 0.5975 0.053 Uiso 1 1 calc R U . . .
H10B H 0.9399 0.1759 0.5893 0.053 Uiso 1 1 calc R U . . .
C11 C 0.9029(5) 0.3137(5) 0.5322(3) 0.0208(13) Uani 1 1 d . . . . .
H11 H 0.8542 0.2654 0.5064 0.025 Uiso 1 1 calc R U . . .
C12 C 0.9842(5) 0.3581(5) 0.4800(3) 0.0230(14) Uani 1 1 d . . . . .
C13 C 0.5472(5) 0.8458(5) 0.5640(3) 0.0203(13) Uani 1 1 d . . . . .
H13A H 0.6039 0.7983 0.5476 0.024 Uiso 1 1 calc R U . . .
H13B H 0.5263 0.8907 0.5240 0.024 Uiso 1 1 calc R U . . .
C14 C 0.6505(6) 0.8576(6) 0.6798(4) 0.0278(15) Uani 1 1 d . . . . .
H14A H 0.6899 0.7968 0.6607 0.033 Uiso 1 1 calc R U . . .
H14B H 0.6003 0.8318 0.7156 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7271(7) 0.9395(7) 0.7120(5) 0.050(2) Uani 1 1 d . . . . .
H15A H 0.7993 0.9101 0.7146 0.059 Uiso 1 1 calc R U . . .
H15B H 0.7041 0.9591 0.7597 0.059 Uiso 1 1 calc R U . . .
C16 C 0.7249(6) 1.0370(6) 0.6632(4) 0.0295(16) Uani 1 1 d . . . . .
H16A H 0.6822 1.0943 0.6840 0.035 Uiso 1 1 calc R U . . .
H16B H 0.7971 1.0636 0.6546 0.035 Uiso 1 1 calc R U . . .
C17 C 0.6745(5) 0.9970(5) 0.5947(4) 0.0214(13) Uani 1 1 d . . . . .
H17 H 0.7291 0.9595 0.5663 0.026 Uiso 1 1 calc R U . . .
C18 C 0.6218(5) 1.0845(5) 0.5486(3) 0.0232(14) Uani 1 1 d . . . . .
O16 O 0.9534(7) 0.9412(6) 0.5681(5) 0.071(2) Uani 1 1 d G . . . .
H16C H 0.9512 0.9574 0.5241 0.107 Uiso 1 1 d DG U . . .
H16D H 0.9548 0.8732 0.5726 0.107 Uiso 1 1 d G U . . .
O17 O 0.9678(9) 1.0561(7) 0.4354(5) 0.083(2) Uani 1 1 d G . . . .
H17A H 0.9700 1.0470 0.3904 0.124 Uiso 1 1 d G U . . .
H17B H 1.0255 1.0896 0.4452 0.124 Uiso 1 1 d DG 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
Dy1 O1 2.267(4) . ?
Dy1 O2 2.259(4) 4_565 ?
Dy1 O6 2.225(4) . ?
Dy1 O7 2.253(5) 3_654 ?
Dy1 O11 2.252(4) . ?
Dy1 O12 2.251(5) 3_654 ?
P1 O1 1.496(4) . ?
P1 O2 1.501(5) . ?
P1 O3 1.548(5) . ?
P1 C1 1.824(7) . ?
P2 O6 1.493(5) . ?
P2 O7 1.494(5) . ?
P2 O8 1.534(5) . ?
P2 C7 1.812(7) . ?
P3 O11 1.502(5) . ?
P3 O12 1.500(5) . ?
P3 O13 1.535(5) . ?
P3 C13 1.817(7) . ?
O2 Dy1 2.259(4) 3_654 ?
O3 H3 0.8200 . ?
O4 C6 1.232(8) . ?
O5 C6 1.266(8) . ?
O7 Dy1 2.253(5) 4_565 ?
O8 H8 0.8200 . ?
O9 C12 1.237(8) . ?
O10 C12 1.254(8) . ?
O12 Dy1 2.251(5) 4_565 ?
O13 H13 0.8200 . ?
O14 C18 1.234(8) . ?
O15 C18 1.250(8) . ?
N1 H1 0.9800 . ?
N1 C1 1.488(8) . ?
N1 C2 1.510(8) . ?
N1 C5 1.492(8) . ?
N2 H2 0.9800 . ?
N2 C7 1.481(8) . ?
N2 C8 1.510(8) . ?
N2 C11 1.523(8) . ?
N3 H3A 0.9800 . ?
N3 C13 1.485(8) . ?
N3 C14 1.509(8) . ?
N3 C17 1.522(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.508(10) . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C3 C4 1.494(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.520(9) . ?
C5 H5 0.9800 . ?
C5 C6 1.525(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.517(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.530(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.522(10) . ?
C11 H11 0.9800 . ?
C11 C12 1.510(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.518(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.518(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.510(9) . ?
C17 H17 0.9800 . ?
C17 C18 1.535(9) . ?
O16 H16C 0.8490 . ?
O16 H16D 0.8507 . ?
O17 H17A 0.8498 . ?
O17 H17B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O1 87.79(16) 4_565 . ?
O6 Dy1 O1 81.39(16) . . ?
O6 Dy1 O2 111.39(17) . 4_565 ?
O6 Dy1 O7 85.80(17) . 3_654 ?
O6 Dy1 O11 80.65(16) . . ?
O6 Dy1 O12 155.99(17) . 3_654 ?
O7 Dy1 O1 111.02(18) 3_654 . ?
O7 Dy1 O2 156.70(18) 3_654 4_565 ?
O11 Dy1 O1 154.83(17) . . ?
O11 Dy1 O2 82.52(17) . 4_565 ?
O11 Dy1 O7 85.07(19) . 3_654 ?
O12 Dy1 O1 82.45(16) 3_654 . ?
O12 Dy1 O2 85.54(18) 3_654 4_565 ?
O12 Dy1 O7 83.56(17) 3_654 3_654 ?
O12 Dy1 O11 119.63(17) 3_654 . ?
O1 P1 O2 115.7(3) . . ?
O1 P1 O3 111.4(3) . . ?
O1 P1 C1 110.3(3) . . ?
O2 P1 O3 108.7(3) . . ?
O2 P1 C1 103.7(3) . . ?
O3 P1 C1 106.3(3) . . ?
O6 P2 O7 115.7(3) . . ?
O6 P2 O8 107.8(3) . . ?
O6 P2 C7 103.5(3) . . ?
O7 P2 O8 112.4(3) . . ?
O7 P2 C7 109.4(3) . . ?
O8 P2 C7 107.4(3) . . ?
O11 P3 O13 107.3(3) . . ?
O11 P3 C13 107.0(3) . . ?
O12 P3 O11 116.0(3) . . ?
O12 P3 O13 112.1(3) . . ?
O12 P3 C13 106.5(3) . . ?
O13 P3 C13 107.5(3) . . ?
P1 O1 Dy1 137.9(3) . . ?
P1 O2 Dy1 154.6(3) . 3_654 ?
P1 O3 H3 109.5 . . ?
P2 O6 Dy1 139.2(3) . . ?
P2 O7 Dy1 161.3(3) . 4_565 ?
P2 O8 H8 109.5 . . ?
P3 O11 Dy1 147.6(3) . . ?
P3 O12 Dy1 154.1(3) . 4_565 ?
P3 O13 H13 109.5 . . ?
C1 N1 H1 107.8 . . ?
C1 N1 C2 116.4(5) . . ?
C1 N1 C5 112.3(5) . . ?
C2 N1 H1 107.8 . . ?
C5 N1 H1 107.8 . . ?
C5 N1 C2 104.3(5) . . ?
C7 N2 H2 108.6 . . ?
C7 N2 C8 114.8(5) . . ?
C7 N2 C11 112.7(5) . . ?
C8 N2 H2 108.6 . . ?
C8 N2 C11 103.3(5) . . ?
C11 N2 H2 108.6 . . ?
C13 N3 H3A 108.1 . . ?
C13 N3 C14 114.9(5) . . ?
C13 N3 C17 114.2(4) . . ?
C14 N3 H3A 108.1 . . ?
C14 N3 C17 103.1(5) . . ?
C17 N3 H3A 108.1 . . ?
P1 C1 H1A 107.9 . . ?
P1 C1 H1B 107.9 . . ?
N1 C1 P1 117.5(4) . . ?
N1 C1 H1A 107.9 . . ?
N1 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
N1 C2 H2A 111.0 . . ?
N1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C3 C2 N1 103.6(5) . . ?
C3 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
C2 C3 H3B 110.2 . . ?
C2 C3 H3C 110.2 . . ?
H3B C3 H3C 108.5 . . ?
C4 C3 C2 107.5(6) . . ?
C4 C3 H3B 110.2 . . ?
C4 C3 H3C 110.2 . . ?
C3 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
C3 C4 C5 106.1(6) . . ?
H4A C4 H4B 108.7 . . ?
C5 C4 H4A 110.5 . . ?
C5 C4 H4B 110.5 . . ?
N1 C5 C4 104.0(5) . . ?
N1 C5 H5 108.4 . . ?
N1 C5 C6 112.4(5) . . ?
C4 C5 H5 108.4 . . ?
C4 C5 C6 114.9(5) . . ?
C6 C5 H5 108.4 . . ?
O4 C6 O5 126.7(6) . . ?
O4 C6 C5 119.5(6) . . ?
O5 C6 C5 113.9(6) . . ?
P2 C7 H7A 108.3 . . ?
P2 C7 H7B 108.3 . . ?
N2 C7 P2 116.0(4) . . ?
N2 C7 H7A 108.3 . . ?
N2 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N2 C8 H8A 111.2 . . ?
N2 C8 H8B 111.2 . . ?
N2 C8 C9 102.9(5) . . ?
H8A C8 H8B 109.1 . . ?
C9 C8 H8A 111.2 . . ?
C9 C8 H8B 111.2 . . ?
C8 C9 H9A 110.8 . . ?
C8 C9 H9B 110.8 . . ?
C8 C9 C10 104.9(6) . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 H9A 110.8 . . ?
C10 C9 H9B 110.8 . . ?
C9 C10 H10A 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C11 C10 C9 106.3(6) . . ?
C11 C10 H10A 110.5 . . ?
C11 C10 H10B 110.5 . . ?
N2 C11 H11 108.6 . . ?
C10 C11 N2 105.3(5) . . ?
C10 C11 H11 108.6 . . ?
C12 C11 N2 111.2(5) . . ?
C12 C11 C10 114.4(6) . . ?
C12 C11 H11 108.6 . . ?
O9 C12 O10 126.8(6) . . ?
O9 C12 C11 119.9(6) . . ?
O10 C12 C11 113.3(5) . . ?
P3 C13 H13A 108.4 . . ?
P3 C13 H13B 108.4 . . ?
N3 C13 P3 115.4(4) . . ?
N3 C13 H13A 108.4 . . ?
N3 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
N3 C14 H14A 110.6 . . ?
N3 C14 H14B 110.6 . . ?
N3 C14 C15 105.7(6) . . ?
H14A C14 H14B 108.7 . . ?
C15 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
C14 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
C14 C15 C16 106.6(6) . . ?
H15A C15 H15B 108.6 . . ?
C16 C15 H15A 110.4 . . ?
C16 C15 H15B 110.4 . . ?
C15 C16 H16A 110.8 . . ?
C15 C16 H16B 110.8 . . ?
H16A C16 H16B 108.9 . . ?
C17 C16 C15 104.8(6) . . ?
C17 C16 H16A 110.8 . . ?
C17 C16 H16B 110.8 . . ?
N3 C17 H17 109.2 . . ?
N3 C17 C18 111.2(5) . . ?
C16 C17 N3 102.9(5) . . ?
C16 C17 H17 109.2 . . ?
C16 C17 C18 114.9(5) . . ?
C18 C17 H17 109.2 . . ?
O14 C18 O15 127.3(6) . . ?
O14 C18 C17 117.8(6) . . ?
O15 C18 C17 115.0(6) . . ?
H16C O16 H16D 109.5 . . ?
H17A O17 H17B 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
O1 P1 O2 Dy1 -74.1(8) . . . 3_654 ?
O1 P1 C1 N1 -47.0(5) . . . . ?
O2 P1 O1 Dy1 26.1(5) . . . . ?
O2 P1 C1 N1 -171.5(5) . . . . ?
O3 P1 O1 Dy1 150.9(4) . . . . ?
O3 P1 O2 Dy1 159.7(7) . . . 3_654 ?
O3 P1 C1 N1 73.9(5) . . . . ?
O6 P2 O7 Dy1 -28.7(12) . . . 4_565 ?
O6 P2 C7 N2 -177.7(5) . . . . ?
O7 P2 O6 Dy1 -30.2(5) . . . . ?
O7 P2 C7 N2 -53.8(6) . . . . ?
O8 P2 O6 Dy1 -157.0(4) . . . . ?
O8 P2 O7 Dy1 95.7(11) . . . 4_565 ?
O8 P2 C7 N2 68.5(5) . . . . ?
O11 P3 O12 Dy1 32.1(8) . . . 4_565 ?
O11 P3 C13 N3 -176.6(4) . . . . ?
O12 P3 O11 Dy1 -30.1(7) . . . . ?
O12 P3 C13 N3 -51.9(5) . . . . ?
O13 P3 O11 Dy1 -156.3(5) . . . . ?
O13 P3 O12 Dy1 155.8(6) . . . 4_565 ?
O13 P3 C13 N3 68.4(5) . . . . ?
N1 C2 C3 C4 -21.3(9) . . . . ?
N1 C5 C6 O4 12.8(9) . . . . ?
N1 C5 C6 O5 -167.2(6) . . . . ?
N2 C8 C9 C10 -35.1(7) . . . . ?
N2 C11 C12 O9 3.4(9) . . . . ?
N2 C11 C12 O10 -177.4(6) . . . . ?
N3 C14 C15 C16 -9.5(9) . . . . ?
N3 C17 C18 O14 8.9(8) . . . . ?
N3 C17 C18 O15 -171.1(6) . . . . ?
C1 P1 O1 Dy1 -91.3(4) . . . . ?
C1 P1 O2 Dy1 46.9(8) . . . 3_654 ?
C1 N1 C2 C3 160.5(6) . . . . ?
C1 N1 C5 C4 -164.1(5) . . . . ?
C1 N1 C5 C6 71.0(7) . . . . ?
C2 N1 C1 P1 67.4(7) . . . . ?
C2 N1 C5 C4 -37.1(6) . . . . ?
C2 N1 C5 C6 -162.1(5) . . . . ?
C2 C3 C4 C5 -1.3(9) . . . . ?
C3 C4 C5 N1 23.7(8) . . . . ?
C3 C4 C5 C6 147.1(7) . . . . ?
C4 C5 C6 O4 -105.9(7) . . . . ?
C4 C5 C6 O5 74.1(8) . . . . ?
C5 N1 C1 P1 -172.5(4) . . . . ?
C5 N1 C2 C3 36.2(7) . . . . ?
C7 P2 O6 Dy1 89.4(5) . . . . ?
C7 P2 O7 Dy1 -145.0(10) . . . 4_565 ?
C7 N2 C8 C9 165.0(5) . . . . ?
C7 N2 C11 C10 -157.1(6) . . . . ?
C7 N2 C11 C12 78.5(7) . . . . ?
C8 N2 C7 P2 73.6(6) . . . . ?
C8 N2 C11 C10 -32.6(7) . . . . ?
C8 N2 C11 C12 -157.0(5) . . . . ?
C8 C9 C10 C11 14.9(9) . . . . ?
C9 C10 C11 N2 10.8(8) . . . . ?
C9 C10 C11 C12 133.2(7) . . . . ?
C10 C11 C12 O9 -115.7(7) . . . . ?
C10 C11 C12 O10 63.6(8) . . . . ?
C11 N2 C7 P2 -168.5(4) . . . . ?
C11 N2 C8 C9 41.9(6) . . . . ?
C13 P3 O11 Dy1 88.6(6) . . . . ?
C13 P3 O12 Dy1 -86.8(7) . . . 4_565 ?
C13 N3 C14 C15 156.1(6) . . . . ?
C13 N3 C17 C16 -166.6(5) . . . . ?
C13 N3 C17 C18 69.9(7) . . . . ?
C14 N3 C13 P3 71.2(6) . . . . ?
C14 N3 C17 C16 -41.3(6) . . . . ?
C14 N3 C17 C18 -164.8(5) . . . . ?
C14 C15 C16 C17 -16.2(9) . . . . ?
C15 C16 C17 N3 35.5(7) . . . . ?
C15 C16 C17 C18 156.5(6) . . . . ?
C16 C17 C18 O14 -107.5(7) . . . . ?
C16 C17 C18 O15 72.5(8) . . . . ?
C17 N3 C13 P3 -170.0(4) . . . . ?
C17 N3 C14 C15 31.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.925(11)
2 0.075(11)
####################################################################### 
# 
# 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_L-2
_database_code_depnum_ccdc_archive 'CCDC 2388964'
loop_
_audit_author_name
_audit_author_address
'Guo Peng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-10-06 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H37 N3 O17 P3 Yb'
_chemical_formula_weight         833.45
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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'

_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+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   12.4055(9)
_cell_length_b                   12.4055(9)
_cell_length_c                   18.6422(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2869.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9645
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      32.94

_exptl_crystal_description       plate
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_F_000             1668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.509
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6257
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15861
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.972
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_point_group_measured_fraction_full 0.903
_reflns_number_total             4768
_reflns_number_gt                4685
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_max     0.874
_reflns_Friedel_fraction_full    0.872

_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       APEX3
_computing_cell_refinement       APEX3
_computing_data_reduction        APEX3
_computing_structure_solution    'SHELXS-2013/1 (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0442P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0315(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2148 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4768
_refine_ls_number_parameters     383
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_restrained_S_all      1.325
_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
C1 C -0.0583(7) 0.7501(7) 0.0471(4) 0.0241(16) Uani 1 1 d . . . . .
H1A H -0.046027 0.719548 0.094300 0.029 Uiso 1 1 calc R U . . .
H1B H -0.114363 0.804097 0.051883 0.029 Uiso 1 1 calc R U . . .
C2 C -0.1488(8) 0.7032(7) -0.0691(4) 0.0280(18) Uani 1 1 d . . . . .
H2A H -0.094370 0.726756 -0.102984 0.034 Uiso 1 1 calc R U . . .
H2B H -0.198576 0.762043 -0.060146 0.034 Uiso 1 1 calc R U . . .
C3 C -0.2073(8) 0.6039(8) -0.0959(5) 0.0304(19) Uani 1 1 d . . . . .
H3A H -0.158580 0.556949 -0.121927 0.036 Uiso 1 1 calc R U . . .
H3B H -0.266506 0.623778 -0.127238 0.036 Uiso 1 1 calc R U . . .
C4 C -0.2489(9) 0.5488(10) -0.0287(6) 0.049(3) Uani 1 1 d . . . . .
H4A H -0.236665 0.471665 -0.031200 0.059 Uiso 1 1 calc R U . . .
H4B H -0.325597 0.561575 -0.022926 0.059 Uiso 1 1 calc R U . . .
C5 C -0.1865(7) 0.5977(7) 0.0334(4) 0.0250(17) Uani 1 1 d . . . . .
H5 H -0.234535 0.646226 0.059791 0.030 Uiso 1 1 calc R U . . .
C6 C -0.1412(7) 0.5158(7) 0.0853(4) 0.0264(18) Uani 1 1 d . . . . .
C7 C 0.3461(7) 0.9524(7) 0.0019(4) 0.0240(17) Uani 1 1 d . . . . .
H7A H 0.391131 0.974886 0.041702 0.029 Uiso 1 1 calc R U . . .
H7B H 0.299606 0.895122 0.019146 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3569(7) 0.8486(8) -0.1142(4) 0.0307(19) Uani 1 1 d . . . . .
H8A H 0.330508 0.898567 -0.150152 0.037 Uiso 1 1 calc R U . . .
H8B H 0.296553 0.808370 -0.094813 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4412(9) 0.7731(10) -0.1458(6) 0.053(3) Uani 1 1 d . . . . .
H9A H 0.412667 0.700439 -0.148700 0.063 Uiso 1 1 calc R U . . .
H9B H 0.460522 0.796433 -0.193762 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5389(8) 0.7754(8) -0.0977(5) 0.034(2) Uani 1 1 d . . . . .
H10A H 0.596200 0.818100 -0.118825 0.041 Uiso 1 1 calc R U . . .
H10B H 0.565546 0.703050 -0.088857 0.041 Uiso 1 1 calc R U . . .
C11 C 0.4979(6) 0.8268(6) -0.0289(4) 0.0233(17) Uani 1 1 d . . . . .
H11 H 0.460443 0.771897 -0.000451 0.028 Uiso 1 1 calc R U . . .
C12 C 0.5853(7) 0.8784(7) 0.0174(5) 0.0274(18) Uani 1 1 d . . . . .
C13 C -0.2931(7) 1.0861(7) 0.1855(4) 0.0237(16) Uani 1 1 d . . . . .
H13A H -0.348664 1.064797 0.219204 0.028 Uiso 1 1 calc R U . . .
H13B H -0.255977 1.147593 0.205994 0.028 Uiso 1 1 calc R U . . .
C14 C -0.2750(7) 1.1751(7) 0.0621(4) 0.0254(18) Uani 1 1 d . . . . .
H14A H -0.223201 1.223091 0.084468 0.030 Uiso 1 1 calc R U . . .
H14B H -0.236665 1.121253 0.034400 0.030 Uiso 1 1 calc R U . . .
C15 C -0.3532(8) 1.2373(10) 0.0155(6) 0.046(3) Uani 1 1 d . . . . .
H15A H -0.322846 1.306593 0.002407 0.055 Uiso 1 1 calc R U . . .
H15B H -0.368549 1.197376 -0.028094 0.055 Uiso 1 1 calc R U . . .
C16 C -0.4544(8) 1.2526(9) 0.0584(5) 0.037(2) Uani 1 1 d . . . . .
H16A H -0.514532 1.216420 0.035397 0.044 Uiso 1 1 calc R U . . .
H16B H -0.471391 1.328598 0.062756 0.044 Uiso 1 1 calc R U . . .
C17 C -0.4329(6) 1.2038(7) 0.1319(4) 0.0228(16) Uani 1 1 d . . . . .
H17 H -0.403742 1.259956 0.163349 0.027 Uiso 1 1 calc R U . . .
C18 C -0.5320(7) 1.1535(7) 0.1680(4) 0.0243(17) Uani 1 1 d . . . . .
N1 N -0.0986(5) 0.6636(5) -0.0005(3) 0.0201(13) Uani 1 1 d . . . . .
H1 H -0.038364 0.615762 -0.012504 0.024 Uiso 1 1 calc R U . . .
N2 N 0.4169(5) 0.9076(6) -0.0553(3) 0.0198(13) Uani 1 1 d . . . . .
H2 H 0.456368 0.967622 -0.077229 0.024 Uiso 1 1 calc R U . . .
N3 N -0.3473(5) 1.1225(5) 0.1181(3) 0.0190(13) Uani 1 1 d . . . . .
H3 H -0.381317 1.059474 0.095972 0.023 Uiso 1 1 calc R U . . .
O1 O 0.0815(5) 0.9010(5) 0.0746(3) 0.0287(14) Uani 1 1 d . . . . .
O2 O 0.0515(5) 0.8569(5) -0.0566(3) 0.0319(14) Uani 1 1 d . . . . .
O3 O 0.1559(5) 0.7346(5) 0.0258(3) 0.0321(14) Uani 1 1 d . . . . .
H3C H 0.151780 0.690463 -0.006820 0.048 Uiso 1 1 calc R U . . .
O4 O 0.2035(5) 1.0319(5) -0.0906(3) 0.0309(14) Uani 1 1 d . . . . .
O5 O 0.3377(5) 1.1612(5) -0.0380(3) 0.0291(13) Uani 1 1 d . . . . .
H5A H 0.381000 1.145188 -0.069453 0.044 Uiso 1 1 calc R U . . .
O6 O 0.1930(5) 1.0945(5) 0.0399(3) 0.0298(13) Uani 1 1 d . . . . .
O7 O -0.1202(5) 0.9938(5) 0.1184(3) 0.0254(13) Uani 1 1 d . . . . .
O8 O -0.1469(5) 0.9700(5) 0.2519(3) 0.0275(13) Uani 1 1 d . . . . .
O9 O -0.2642(6) 0.8724(5) 0.1660(3) 0.0309(14) Uani 1 1 d . . . . .
H9 H -0.283068 0.869784 0.123882 0.046 Uiso 1 1 calc R U . . .
O10 O -0.2129(5) 0.4616(6) 0.1169(4) 0.0416(17) Uani 1 1 d . . . . .
O11 O -0.0427(5) 0.5081(6) 0.0933(4) 0.0420(16) Uani 1 1 d . . . . .
O12 O 0.6469(6) 0.8153(6) 0.0485(4) 0.0458(18) Uani 1 1 d . . . . .
O13 O 0.5880(6) 0.9782(5) 0.0191(4) 0.0389(16) Uani 1 1 d . . . . .
O14 O -0.5411(5) 1.0555(5) 0.1705(4) 0.0339(14) Uani 1 1 d . . . . .
O15 O -0.5977(5) 1.2223(5) 0.1928(4) 0.0391(16) Uani 1 1 d . . . . .
O16 O 0.4514(8) 0.4414(8) 0.2491(8) 0.071(3) Uani 1 1 d . . . . .
H16C H 0.484579 0.436388 0.286986 0.086 Uiso 1 1 d R U . . .
H16D H 0.431019 0.380848 0.237906 0.086 Uiso 1 1 d R U . . .
O17 O 0.5574(9) 0.5308(13) 0.1311(7) 0.084(3) Uani 1 1 d . . . . .
H17A H 0.616748 0.502774 0.125707 0.101 Uiso 1 1 d R U . . .
H17B H 0.534098 0.511634 0.170267 0.101 Uiso 1 1 d R U . . .
P1 P 0.06471(17) 0.81712(16) 0.01852(10) 0.0185(4) Uani 1 1 d . . . . .
P2 P 0.26187(15) 1.06575(17) -0.02428(11) 0.0197(4) Uani 1 1 d . . . . .
P3 P -0.19665(16) 0.97569(16) 0.17871(10) 0.0188(4) Uani 1 1 d . . . . .
Yb1 Yb 0.04006(2) 1.06880(2) 0.09802(3) 0.01521(16) 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
C1 N1 1.479(11) . ?
C1 P1 1.817(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.505(10) . ?
C2 C3 1.515(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.518(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.519(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N1 1.503(10) . ?
C5 C6 1.511(12) . ?
C5 H5 0.9800 . ?
C6 O11 1.235(11) . ?
C6 O10 1.261(11) . ?
C7 N2 1.490(10) . ?
C7 P2 1.818(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N2 1.515(10) . ?
C8 C9 1.522(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.508(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.521(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.503(10) . ?
C11 C12 1.525(11) . ?
C11 H11 0.9800 . ?
C12 O12 1.238(11) . ?
C12 O13 1.239(12) . ?
C13 N3 1.494(10) . ?
C13 P3 1.822(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.514(12) . ?
C14 N3 1.523(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.501(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.521(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N3 1.487(10) . ?
C17 C18 1.534(11) . ?
C17 H17 0.9800 . ?
C18 O14 1.222(10) . ?
C18 O15 1.267(11) . ?
N1 H1 0.9800 . ?
N2 H2 0.9800 . ?
N3 H3 0.9800 . ?
O1 P1 1.490(6) . ?
O1 Yb1 2.187(6) . ?
O2 P1 1.494(6) . ?
O2 Yb1 2.200(6) 4_464 ?
O3 P1 1.532(6) . ?
O3 H3C 0.8200 . ?
O4 P2 1.493(6) . ?
O4 Yb1 2.213(6) 4_464 ?
O5 P2 1.534(6) . ?
O5 H5A 0.8200 . ?
O6 P2 1.512(6) . ?
O6 Yb1 2.208(6) . ?
O7 P3 1.488(6) . ?
O7 Yb1 2.227(6) . ?
O8 P3 1.499(6) . ?
O8 Yb1 2.215(6) 3_665 ?
O9 P3 1.549(6) . ?
O9 H9 0.8200 . ?
O16 H16C 0.8201 . ?
O16 H16D 0.8198 . ?
O17 H17A 0.8201 . ?
O17 H17B 0.8198 . ?

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 C1 P1 116.1(6) . . ?
N1 C1 H1A 108.3 . . ?
P1 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
P1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
N1 C2 C3 102.3(6) . . ?
N1 C2 H2A 111.3 . . ?
C3 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
C3 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C2 C3 C4 104.9(7) . . ?
C2 C3 H3A 110.8 . . ?
C4 C3 H3A 110.8 . . ?
C2 C3 H3B 110.8 . . ?
C4 C3 H3B 110.8 . . ?
H3A C3 H3B 108.8 . . ?
C3 C4 C5 106.0(7) . . ?
C3 C4 H4A 110.5 . . ?
C5 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
C5 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
N1 C5 C6 111.4(7) . . ?
N1 C5 C4 105.5(7) . . ?
C6 C5 C4 114.1(8) . . ?
N1 C5 H5 108.5 . . ?
C6 C5 H5 108.5 . . ?
C4 C5 H5 108.5 . . ?
O11 C6 O10 126.9(8) . . ?
O11 C6 C5 119.8(8) . . ?
O10 C6 C5 113.3(7) . . ?
N2 C7 P2 115.8(5) . . ?
N2 C7 H7A 108.3 . . ?
P2 C7 H7A 108.3 . . ?
N2 C7 H7B 108.3 . . ?
P2 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N2 C8 C9 103.9(7) . . ?
N2 C8 H8A 111.0 . . ?
C9 C8 H8A 111.0 . . ?
N2 C8 H8B 111.0 . . ?
C9 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
C10 C9 C8 108.1(8) . . ?
C10 C9 H9A 110.1 . . ?
C8 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C9 C10 C11 103.9(7) . . ?
C9 C10 H10A 111.0 . . ?
C11 C10 H10A 111.0 . . ?
C9 C10 H10B 111.0 . . ?
C11 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
N2 C11 C10 103.1(7) . . ?
N2 C11 C12 112.3(6) . . ?
C10 C11 C12 114.6(7) . . ?
N2 C11 H11 108.9 . . ?
C10 C11 H11 108.9 . . ?
C12 C11 H11 108.9 . . ?
O12 C12 O13 127.1(8) . . ?
O12 C12 C11 116.0(8) . . ?
O13 C12 C11 117.0(8) . . ?
N3 C13 P3 117.7(6) . . ?
N3 C13 H13A 107.9 . . ?
P3 C13 H13A 107.9 . . ?
N3 C13 H13B 107.9 . . ?
P3 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C15 C14 N3 103.6(6) . . ?
C15 C14 H14A 111.0 . . ?
N3 C14 H14A 111.0 . . ?
C15 C14 H14B 111.0 . . ?
N3 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
C16 C15 C14 107.1(8) . . ?
C16 C15 H15A 110.3 . . ?
C14 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
C15 C16 C17 106.4(8) . . ?
C15 C16 H16A 110.4 . . ?
C17 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
N3 C17 C16 103.9(7) . . ?
N3 C17 C18 111.8(7) . . ?
C16 C17 C18 114.6(7) . . ?
N3 C17 H17 108.8 . . ?
C16 C17 H17 108.8 . . ?
C18 C17 H17 108.8 . . ?
O14 C18 O15 126.6(8) . . ?
O14 C18 C17 119.7(7) . . ?
O15 C18 C17 113.7(7) . . ?
C1 N1 C5 112.8(6) . . ?
C1 N1 C2 114.4(6) . . ?
C5 N1 C2 103.5(6) . . ?
C1 N1 H1 108.6 . . ?
C5 N1 H1 108.6 . . ?
C2 N1 H1 108.6 . . ?
C7 N2 C11 114.1(6) . . ?
C7 N2 C8 114.1(6) . . ?
C11 N2 C8 104.1(6) . . ?
C7 N2 H2 108.1 . . ?
C11 N2 H2 108.1 . . ?
C8 N2 H2 108.1 . . ?
C17 N3 C13 112.5(6) . . ?
C17 N3 C14 104.3(6) . . ?
C13 N3 C14 116.1(6) . . ?
C17 N3 H3 107.8 . . ?
C13 N3 H3 107.8 . . ?
C14 N3 H3 107.8 . . ?
P1 O1 Yb1 140.5(4) . . ?
P1 O2 Yb1 159.8(4) . 4_464 ?
P1 O3 H3C 109.5 . . ?
P2 O4 Yb1 155.2(4) . 4_464 ?
P2 O5 H5A 109.5 . . ?
P2 O6 Yb1 147.1(4) . . ?
P3 O7 Yb1 139.5(3) . . ?
P3 O8 Yb1 153.9(4) . 3_665 ?
P3 O9 H9 109.5 . . ?
H16C O16 H16D 107.7 . . ?
H17A O17 H17B 107.7 . . ?
O1 P1 O2 116.3(4) . . ?
O1 P1 O3 107.5(4) . . ?
O2 P1 O3 112.7(4) . . ?
O1 P1 C1 103.3(4) . . ?
O2 P1 C1 109.5(4) . . ?
O3 P1 C1 106.8(4) . . ?
O4 P2 O6 116.5(4) . . ?
O4 P2 O5 112.2(4) . . ?
O6 P2 O5 107.2(4) . . ?
O4 P2 C7 106.5(4) . . ?
O6 P2 C7 107.1(4) . . ?
O5 P2 C7 106.8(4) . . ?
O7 P3 O8 115.6(3) . . ?
O7 P3 O9 110.7(3) . . ?
O8 P3 O9 108.9(3) . . ?
O7 P3 C13 110.9(4) . . ?
O8 P3 C13 104.0(4) . . ?
O9 P3 C13 106.1(4) . . ?
O1 Yb1 O2 86.1(2) . 3_665 ?
O1 Yb1 O6 80.7(2) . . ?
O2 Yb1 O6 84.9(2) 3_665 . ?
O1 Yb1 O4 156.4(2) . 3_665 ?
O2 Yb1 O4 83.7(2) 3_665 3_665 ?
O6 Yb1 O4 119.4(2) . 3_665 ?
O1 Yb1 O8 110.3(2) . 4_464 ?
O2 Yb1 O8 157.6(2) 3_665 4_464 ?
O6 Yb1 O8 82.9(2) . 4_464 ?
O4 Yb1 O8 86.0(2) 3_665 4_464 ?
O1 Yb1 O7 81.1(2) . . ?
O2 Yb1 O7 109.9(2) 3_665 . ?
O6 Yb1 O7 155.6(2) . . ?
O4 Yb1 O7 82.4(2) 3_665 . ?
O8 Yb1 O7 88.3(2) 4_464 . ?

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
N1 C2 C3 C4 36.2(10) . . . . ?
C2 C3 C4 C5 -16.4(11) . . . . ?
C3 C4 C5 N1 -9.8(11) . . . . ?
C3 C4 C5 C6 -132.5(9) . . . . ?
N1 C5 C6 O11 -2.1(12) . . . . ?
C4 C5 C6 O11 117.3(10) . . . . ?
N1 C5 C6 O10 177.4(7) . . . . ?
C4 C5 C6 O10 -63.2(11) . . . . ?
N2 C8 C9 C10 9.7(12) . . . . ?
C8 C9 C10 C11 15.5(12) . . . . ?
C9 C10 C11 N2 -35.0(10) . . . . ?
C9 C10 C11 C12 -157.3(9) . . . . ?
N2 C11 C12 O12 171.2(8) . . . . ?
C10 C11 C12 O12 -71.6(11) . . . . ?
N2 C11 C12 O13 -9.8(11) . . . . ?
C10 C11 C12 O13 107.4(9) . . . . ?
N3 C14 C15 C16 20.0(12) . . . . ?
C14 C15 C16 C17 2.8(12) . . . . ?
C15 C16 C17 N3 -25.1(10) . . . . ?
C15 C16 C17 C18 -147.4(9) . . . . ?
N3 C17 C18 O14 -12.7(11) . . . . ?
C16 C17 C18 O14 105.2(10) . . . . ?
N3 C17 C18 O15 167.4(7) . . . . ?
C16 C17 C18 O15 -74.7(10) . . . . ?
P1 C1 N1 C5 168.5(5) . . . . ?
P1 C1 N1 C2 -73.5(8) . . . . ?
C6 C5 N1 C1 -79.0(9) . . . . ?
C4 C5 N1 C1 156.6(8) . . . . ?
C6 C5 N1 C2 156.8(7) . . . . ?
C4 C5 N1 C2 32.4(9) . . . . ?
C3 C2 N1 C1 -165.5(7) . . . . ?
C3 C2 N1 C5 -42.3(8) . . . . ?
P2 C7 N2 C11 170.4(5) . . . . ?
P2 C7 N2 C8 -70.0(8) . . . . ?
C10 C11 N2 C7 166.8(7) . . . . ?
C12 C11 N2 C7 -69.4(9) . . . . ?
C10 C11 N2 C8 41.7(8) . . . . ?
C12 C11 N2 C8 165.6(7) . . . . ?
C9 C8 N2 C7 -156.7(8) . . . . ?
C9 C8 N2 C11 -31.6(9) . . . . ?
C16 C17 N3 C13 164.4(7) . . . . ?
C18 C17 N3 C13 -71.4(8) . . . . ?
C16 C17 N3 C14 37.7(8) . . . . ?
C18 C17 N3 C14 161.9(7) . . . . ?
P3 C13 N3 C17 173.4(5) . . . . ?
P3 C13 N3 C14 -66.5(8) . . . . ?
C15 C14 N3 C17 -35.9(9) . . . . ?
C15 C14 N3 C13 -160.3(8) . . . . ?
Yb1 O1 P1 O2 29.8(7) . . . . ?
Yb1 O1 P1 O3 157.2(5) . . . . ?
Yb1 O1 P1 C1 -90.1(6) . . . . ?
Yb1 O2 P1 O1 30.1(14) 4_464 . . . ?
Yb1 O2 P1 O3 -94.7(13) 4_464 . . . ?
Yb1 O2 P1 C1 146.7(12) 4_464 . . . ?
N1 C1 P1 O1 177.8(6) . . . . ?
N1 C1 P1 O2 53.3(7) . . . . ?
N1 C1 P1 O3 -69.0(7) . . . . ?
Yb1 O4 P2 O6 -28.9(11) 4_464 . . . ?
Yb1 O4 P2 O5 -153.0(9) 4_464 . . . ?
Yb1 O4 P2 C7 90.5(10) 4_464 . . . ?
Yb1 O6 P2 O4 28.7(9) . . . . ?
Yb1 O6 P2 O5 155.3(7) . . . . ?
Yb1 O6 P2 C7 -90.3(7) . . . . ?
N2 C7 P2 O4 51.7(7) . . . . ?
N2 C7 P2 O6 177.1(6) . . . . ?
N2 C7 P2 O5 -68.3(7) . . . . ?
Yb1 O7 P3 O8 -27.0(7) . . . . ?
Yb1 O7 P3 O9 -151.4(5) . . . . ?
Yb1 O7 P3 C13 91.1(6) . . . . ?
Yb1 O8 P3 O7 73.1(10) 3_665 . . . ?
Yb1 O8 P3 O9 -161.5(8) 3_665 . . . ?
Yb1 O8 P3 C13 -48.8(10) 3_665 . . . ?
N3 C13 P3 O7 47.4(7) . . . . ?
N3 C13 P3 O8 172.4(6) . . . . ?
N3 C13 P3 O9 -72.9(6) . . . . ?

_refine_diff_density_max         1.974
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.192



####################################################################### 
# 
# 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_D-2
_database_code_depnum_ccdc_archive 'CCDC 2372840'
loop_
_audit_author_name
_audit_author_address
'Guo Peng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;
_audit_creation_date             2024-01-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H32 N3 O15 P3 Yb, 2(H2 O)'
_chemical_formula_sum            'C18 H36 N3 O17 P3 Yb'
_chemical_formula_weight         832.45
_chemical_absolute_configuration ad
_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'
Yb Yb -0.3850 5.5486 '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      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   12.4178(7)
_cell_length_b                   12.4178(7)
_cell_length_c                   18.6104(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2869.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.720
_shelx_estimated_absorpt_T_min   0.720
_exptl_absorpt_coefficient_mu    3.508
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16775
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         2.735
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                4707
_reflns_number_total             4931
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.074(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4931
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.021
_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)+0.2337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0572
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.926(10)
 0.074(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3.a Free rotating group:
 O16(H16C,H16D), O17(H17A,H17B)
3.b Ternary CH refined with riding coordinates:
 N3(H3A), N1(H1), C11(H11), C5(H5), C17(H17), N2(H2)
3.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C13(H13A,H13B), C10(H10A,H10B), C7(H7A,
 H7B), C14(H14A,H14B), C16(H16A,H16B), C3(H3B,H3C), C9(H9A,H9B), C15(H15A,H15B),
  C8(H8A,H8B)
3.d Idealised tetrahedral OH refined as rotating group:
 O13(H13), O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_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
Yb1 Yb 0.53966(2) 0.56847(2) 0.59509(2) 0.01388(9) Uani 1 1 d . . . . .
P1 P 0.30339(15) 0.47528(15) 0.51416(9) 0.0167(4) Uani 1 1 d . . . . .
P3 P 0.68280(15) 0.56460(15) 0.42443(9) 0.0170(4) Uani 1 1 d . . . . .
P2 P 0.43369(15) 0.76163(14) 0.46712(9) 0.0173(4) Uani 1 1 d . . . . .
O1 O 0.3801(4) 0.4932(4) 0.5750(2) 0.0212(12) Uani 1 1 d . . . . .
O9 O 0.5213(5) 1.0864(5) 0.4238(3) 0.0357(14) Uani 1 1 d . . . . .
O12 O 0.5975(4) 0.5814(4) 0.3691(3) 0.0250(12) Uani 1 1 d . . . . .
O14 O 0.9922(5) 0.4566(4) 0.3496(4) 0.0406(14) Uani 1 1 d . . . . .
O4 O -0.0408(5) 0.5552(5) 0.5230(3) 0.0326(13) Uani 1 1 d . . . . .
O13 O 0.7652(5) 0.6567(5) 0.4180(3) 0.0301(13) Uani 1 1 d . . . . .
H13 H 0.8010 0.6600 0.4550 0.045 Uiso 1 1 calc R U . . .
O10 O 0.6853(5) 1.1450(5) 0.3942(3) 0.0396(15) Uani 1 1 d . . . . .
O2 O 0.3527(4) 0.4694(4) 0.4408(3) 0.0265(12) Uani 1 1 d . . . . .
O8 O 0.3385(4) 0.8384(4) 0.4813(3) 0.0281(12) Uani 1 1 d . . . . .
O7 O 0.4045(4) 0.6929(4) 0.4037(3) 0.0251(11) Uani 1 1 d . . . . .
O11 O 0.6433(5) 0.5516(5) 0.5002(3) 0.0318(13) Uani 1 1 d . . . . .
C12 C 0.6218(7) 1.0854(6) 0.4262(4) 0.0260(17) Uani 1 1 d . . . . .
O3 O 0.2354(4) 0.3723(4) 0.5266(3) 0.0262(12) Uani 1 1 d . . . . .
H3 H 0.2168 0.3694 0.5688 0.039 Uiso 1 1 calc R U . . .
N3 N 0.8364(5) 0.4016(5) 0.4433(3) 0.0189(13) Uani 1 1 d . . . . .
H3A H 0.8843 0.4616 0.4555 0.023 Uiso 1 1 calc R U . . .
O15 O 1.0387(5) 0.2866(5) 0.3259(3) 0.0398(16) Uani 1 1 d . . . . .
C4 C 0.0451(7) 0.7533(8) 0.6344(4) 0.035(2) Uani 1 1 d . . . . .
H4A H 0.0270 0.8290 0.6299 0.042 Uiso 1 1 calc R U . . .
H4B H -0.0139 0.7164 0.6581 0.042 Uiso 1 1 calc R U . . .
O5 O -0.0966(5) 0.7219(5) 0.5001(3) 0.0367(14) Uani 1 1 d . . . . .
C6 C -0.0322(6) 0.6536(6) 0.5247(4) 0.0214(16) Uani 1 1 d . . . . .
O6 O 0.4678(5) 0.7031(4) 0.5335(3) 0.0283(13) Uani 1 1 d . . . . .
C18 C 0.9832(6) 0.3576(6) 0.3569(4) 0.0258(17) Uani 1 1 d . . . . .
N1 N 0.1531(5) 0.6225(5) 0.5749(3) 0.0195(13) Uani 1 1 d . . . . .
H1 H 0.1192 0.5599 0.5977 0.023 Uiso 1 1 calc R U . . .
C1 C 0.2059(6) 0.5854(6) 0.5079(4) 0.0199(15) Uani 1 1 d . . . . .
H1A H 0.2422 0.6468 0.4866 0.024 Uiso 1 1 calc R U . . .
H1B H 0.1498 0.5635 0.4747 0.024 Uiso 1 1 calc R U . . .
C2 C 0.2255(6) 0.6754(7) 0.6300(4) 0.0248(17) Uani 1 1 d . . . . .
H2A H 0.2634 0.6219 0.6584 0.030 Uiso 1 1 calc R U . . .
H2B H 0.2778 0.7222 0.6071 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7499(6) 0.4424(7) 0.3965(4) 0.0243(17) Uani 1 1 d . . . . .
H13A H 0.6960 0.3863 0.3918 0.029 Uiso 1 1 calc R U . . .
H13B H 0.7801 0.4545 0.3491 0.029 Uiso 1 1 calc R U . . .
C11 C 0.6732(6) 0.9973(6) 0.4718(4) 0.0203(15) Uani 1 1 d . . . . .
H11 H 0.7280 0.9602 0.4432 0.024 Uiso 1 1 calc R U . . .
C10 C 0.7245(7) 1.0366(7) 0.5418(4) 0.0302(19) Uani 1 1 d . . . . .
H10A H 0.7969 1.0629 0.5333 0.036 Uiso 1 1 calc R U . . .
H10B H 0.6820 1.0939 0.5630 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5468(6) 0.8451(6) 0.4408(4) 0.0175(15) Uani 1 1 d . . . . .
H7A H 0.6039 0.7985 0.4235 0.021 Uiso 1 1 calc R U . . .
H7B H 0.5245 0.8902 0.4009 0.021 Uiso 1 1 calc R U . . .
C14 C 0.7966(6) 0.3511(7) 0.5126(4) 0.0247(17) Uani 1 1 d . . . . .
H14A H 0.7737 0.4055 0.5467 0.030 Uiso 1 1 calc R U . . .
H14B H 0.7376 0.3017 0.5038 0.030 Uiso 1 1 calc R U . . .
C5 C 0.0674(6) 0.7039(6) 0.5608(4) 0.0203(16) Uani 1 1 d . . . . .
H5 H 0.0966 0.7598 0.5292 0.024 Uiso 1 1 calc R U . . .
C16 C 0.9525(9) 0.2514(8) 0.4719(5) 0.048(3) Uani 1 1 d . . . . .
H16A H 0.9409 0.1746 0.4662 0.058 Uiso 1 1 calc R U . . .
H16B H 1.0293 0.2649 0.4748 0.058 Uiso 1 1 calc R U . . .
C17 C 0.9028(6) 0.3135(6) 0.4094(4) 0.0222(16) Uani 1 1 d . . . . .
H17 H 0.8541 0.2651 0.3835 0.027 Uiso 1 1 calc R U . . .
N2 N 0.5920(5) 0.9157(5) 0.4980(3) 0.0194(13) Uani 1 1 d . . . . .
H2 H 0.5321 0.9549 0.5203 0.023 Uiso 1 1 calc R U . . .
C3 C 0.1484(7) 0.7391(9) 0.6759(5) 0.042(2) Uani 1 1 d . . . . .
H3B H 0.1791 0.8088 0.6873 0.051 Uiso 1 1 calc R U . . .
H3C H 0.1345 0.7011 0.7205 0.051 Uiso 1 1 calc R U . . .
C9 C 0.7261(8) 0.9398(8) 0.5895(5) 0.049(2) Uani 1 1 d . . . . .
H9A H 0.7015 0.9589 0.6373 0.059 Uiso 1 1 calc R U . . .
H9B H 0.7988 0.9117 0.5932 0.059 Uiso 1 1 calc R U . . .
C15 C 0.8959(7) 0.2924(7) 0.5388(4) 0.0303(19) Uani 1 1 d . . . . .
H15A H 0.8759 0.2328 0.5698 0.036 Uiso 1 1 calc R U . . .
H15B H 0.9424 0.3408 0.5654 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6520(7) 0.8558(7) 0.5570(4) 0.0282(18) Uani 1 1 d . . . . .
H8A H 0.6024 0.8279 0.5926 0.034 Uiso 1 1 calc R U . . .
H8B H 0.6931 0.7963 0.5371 0.034 Uiso 1 1 calc R U . . .
O16 O 0.9521(8) 0.9420(7) 0.4449(5) 0.071(3) Uani 1 1 d G . . . .
H16C H 0.9584 0.8782 0.4610 0.107 Uiso 1 1 d G U . . .
H16D H 0.9385 0.9336 0.4004 0.107 Uiso 1 1 d G U . . .
O17 O 0.9695(10) 1.0566(9) 0.3119(5) 0.083(3) Uani 1 1 d G . . . .
H17A H 0.9883 1.0947 0.2761 0.125 Uiso 1 1 d G U . . .
H17B H 1.0195 1.0658 0.3425 0.125 Uiso 1 1 d G 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
Yb1 P1 3.4951(19) . ?
Yb1 P3 3.4658(19) 4_565 ?
Yb1 O1 2.223(5) . ?
Yb1 O12 2.172(5) 4_565 ?
Yb1 O2 2.211(5) 4_565 ?
Yb1 O7 2.219(5) 4_565 ?
Yb1 O11 2.196(5) . ?
Yb1 O6 2.215(5) . ?
P1 O1 1.497(5) . ?
P1 O2 1.499(5) . ?
P1 O3 1.550(5) . ?
P1 C1 1.830(7) . ?
P3 Yb1 3.4658(19) 3_654 ?
P3 O12 1.492(5) . ?
P3 O13 1.539(6) . ?
P3 O11 1.501(5) . ?
P3 C13 1.808(8) . ?
P2 O8 1.541(6) . ?
P2 O7 1.501(5) . ?
P2 O6 1.494(5) . ?
P2 C7 1.814(7) . ?
O9 C12 1.249(10) . ?
O12 Yb1 2.172(5) 3_654 ?
O14 C18 1.242(9) . ?
O4 C6 1.228(9) . ?
O13 H13 0.8200 . ?
O10 C12 1.235(10) . ?
O2 Yb1 2.211(5) 3_654 ?
O7 Yb1 2.219(5) 3_654 ?
C12 C11 1.525(10) . ?
O3 H3 0.8200 . ?
N3 H3A 0.9800 . ?
N3 C13 1.474(9) . ?
N3 C14 1.516(9) . ?
N3 C17 1.508(9) . ?
O15 C18 1.259(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.526(10) . ?
C4 C3 1.508(12) . ?
O5 C6 1.253(9) . ?
C6 C5 1.540(10) . ?
C18 C17 1.500(10) . ?
N1 H1 0.9800 . ?
N1 C1 1.483(9) . ?
N1 C2 1.514(9) . ?
N1 C5 1.491(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.506(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C11 H11 0.9800 . ?
C11 C10 1.528(11) . ?
C11 N2 1.511(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.495(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N2 1.490(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.513(11) . ?
C5 H5 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.527(12) . ?
C16 C15 1.517(12) . ?
C17 H17 0.9800 . ?
N2 H2 0.9800 . ?
N2 C8 1.521(9) . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.518(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O16 H16C 0.8506 . ?
O16 H16D 0.8500 . ?
O17 H17A 0.8499 . ?
O17 H17B 0.8501 . ?

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
P3 Yb1 P1 87.74(4) 4_565 . ?
O1 Yb1 P1 16.26(12) . . ?
O1 Yb1 P3 76.85(13) . 4_565 ?
O12 Yb1 P1 88.55(14) 4_565 . ?
O12 Yb1 P3 15.55(14) 4_565 4_565 ?
O12 Yb1 O1 81.26(19) 4_565 . ?
O12 Yb1 O2 110.4(2) 4_565 4_565 ?
O12 Yb1 O7 80.67(19) 4_565 4_565 ?
O12 Yb1 O11 86.3(2) 4_565 . ?
O12 Yb1 O6 156.8(2) 4_565 . ?
O2 Yb1 P1 99.34(14) 4_565 . ?
O2 Yb1 P3 95.22(15) 4_565 4_565 ?
O2 Yb1 O1 88.26(18) 4_565 . ?
O2 Yb1 O7 82.86(19) 4_565 4_565 ?
O2 Yb1 O6 85.6(2) 4_565 . ?
O7 Yb1 P1 169.07(14) 4_565 . ?
O7 Yb1 P3 81.39(15) 4_565 4_565 ?
O7 Yb1 O1 155.62(18) 4_565 . ?
O11 Yb1 P1 96.53(16) . . ?
O11 Yb1 P3 101.79(15) . 4_565 ?
O11 Yb1 O1 110.3(2) . . ?
O11 Yb1 O2 157.1(2) . 4_565 ?
O11 Yb1 O7 84.7(2) . 4_565 ?
O11 Yb1 O6 83.8(2) . . ?
O6 Yb1 P1 71.85(15) . . ?
O6 Yb1 P3 159.40(15) . 4_565 ?
O6 Yb1 O1 82.61(19) . . ?
O6 Yb1 O7 119.1(2) . 4_565 ?
O1 P1 Yb1 24.57(19) . . ?
O1 P1 O2 116.0(3) . . ?
O1 P1 O3 110.8(3) . . ?
O1 P1 C1 111.0(3) . . ?
O2 P1 Yb1 93.8(2) . . ?
O2 P1 O3 108.6(3) . . ?
O2 P1 C1 104.4(3) . . ?
O3 P1 Yb1 131.8(2) . . ?
O3 P1 C1 105.4(3) . . ?
C1 P1 Yb1 109.6(2) . . ?
O12 P3 Yb1 23.0(2) . 3_654 ?
O12 P3 O13 108.3(3) . . ?
O12 P3 O11 115.6(3) . . ?
O12 P3 C13 104.2(3) . . ?
O13 P3 Yb1 129.2(2) . 3_654 ?
O13 P3 C13 107.2(4) . . ?
O11 P3 Yb1 95.5(2) . 3_654 ?
O11 P3 O13 111.7(3) . . ?
O11 P3 C13 109.3(3) . . ?
C13 P3 Yb1 102.6(3) . 3_654 ?
O8 P2 C7 106.7(3) . . ?
O7 P2 O8 107.5(3) . . ?
O7 P2 C7 107.4(3) . . ?
O6 P2 O8 112.1(3) . . ?
O6 P2 O7 116.2(3) . . ?
O6 P2 C7 106.4(3) . . ?
P1 O1 Yb1 139.2(3) . . ?
P3 O12 Yb1 141.5(3) . 3_654 ?
P3 O13 H13 109.5 . . ?
P1 O2 Yb1 153.6(3) . 3_654 ?
P2 O7 Yb1 146.9(3) . 3_654 ?
P3 O11 Yb1 159.5(4) . . ?
O9 C12 C11 116.5(7) . . ?
O10 C12 O9 127.9(7) . . ?
O10 C12 C11 115.6(7) . . ?
P1 O3 H3 109.5 . . ?
C13 N3 H3A 108.5 . . ?
C13 N3 C14 114.0(6) . . ?
C13 N3 C17 113.6(5) . . ?
C14 N3 H3A 108.5 . . ?
C17 N3 H3A 108.5 . . ?
C17 N3 C14 103.6(5) . . ?
H4A C4 H4B 108.8 . . ?
C5 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
C3 C4 C5 104.9(7) . . ?
O4 C6 O5 127.5(7) . . ?
O4 C6 C5 119.0(7) . . ?
O5 C6 C5 113.5(6) . . ?
P2 O6 Yb1 155.4(4) . . ?
O14 C18 O15 126.4(7) . . ?
O14 C18 C17 119.5(7) . . ?
O15 C18 C17 114.0(6) . . ?
C1 N1 H1 107.9 . . ?
C1 N1 C2 116.2(5) . . ?
C1 N1 C5 112.2(5) . . ?
C2 N1 H1 107.9 . . ?
C5 N1 H1 107.9 . . ?
C5 N1 C2 104.5(6) . . ?
P1 C1 H1A 107.8 . . ?
P1 C1 H1B 107.8 . . ?
N1 C1 P1 118.1(5) . . ?
N1 C1 H1A 107.8 . . ?
N1 C1 H1B 107.8 . . ?
H1A C1 H1B 107.1 . . ?
N1 C2 H2A 111.1 . . ?
N1 C2 H2B 111.1 . . ?
H2A C2 H2B 109.0 . . ?
C3 C2 N1 103.5(6) . . ?
C3 C2 H2A 111.1 . . ?
C3 C2 H2B 111.1 . . ?
P3 C13 H13A 108.0 . . ?
P3 C13 H13B 108.0 . . ?
N3 C13 P3 117.0(5) . . ?
N3 C13 H13A 108.0 . . ?
N3 C13 H13B 108.0 . . ?
H13A C13 H13B 107.3 . . ?
C12 C11 H11 108.9 . . ?
C12 C11 C10 114.8(6) . . ?
C10 C11 H11 108.9 . . ?
N2 C11 C12 112.4(6) . . ?
N2 C11 H11 108.9 . . ?
N2 C11 C10 102.5(6) . . ?
C11 C10 H10A 110.8 . . ?
C11 C10 H10B 110.8 . . ?
H10A C10 H10B 108.9 . . ?
C9 C10 C11 104.8(6) . . ?
C9 C10 H10A 110.8 . . ?
C9 C10 H10B 110.8 . . ?
P2 C7 H7A 108.3 . . ?
P2 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N2 C7 P2 115.8(5) . . ?
N2 C7 H7A 108.3 . . ?
N2 C7 H7B 108.3 . . ?
N3 C14 H14A 111.4 . . ?
N3 C14 H14B 111.4 . . ?
H14A C14 H14B 109.2 . . ?
C15 C14 N3 102.0(6) . . ?
C15 C14 H14A 111.4 . . ?
C15 C14 H14B 111.4 . . ?
C4 C5 C6 114.1(6) . . ?
C4 C5 H5 108.8 . . ?
C6 C5 H5 108.8 . . ?
N1 C5 C4 104.1(6) . . ?
N1 C5 C6 112.1(6) . . ?
N1 C5 H5 108.8 . . ?
H16A C16 H16B 108.8 . . ?
C17 C16 H16A 110.6 . . ?
C17 C16 H16B 110.6 . . ?
C15 C16 H16A 110.6 . . ?
C15 C16 H16B 110.6 . . ?
C15 C16 C17 105.6(7) . . ?
N3 C17 C16 105.5(6) . . ?
N3 C17 H17 108.3 . . ?
C18 C17 N3 111.9(6) . . ?
C18 C17 C16 114.4(7) . . ?
C18 C17 H17 108.3 . . ?
C16 C17 H17 108.3 . . ?
C11 N2 H2 108.1 . . ?
C11 N2 C8 103.5(6) . . ?
C7 N2 C11 114.5(5) . . ?
C7 N2 H2 108.1 . . ?
C7 N2 C8 114.3(6) . . ?
C8 N2 H2 108.1 . . ?
C4 C3 H3B 110.0 . . ?
C4 C3 H3C 110.0 . . ?
C2 C3 C4 108.3(6) . . ?
C2 C3 H3B 110.0 . . ?
C2 C3 H3C 110.0 . . ?
H3B C3 H3C 108.4 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
C10 C9 C8 107.9(7) . . ?
H9A C9 H9B 108.4 . . ?
C8 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
C14 C15 C16 105.9(6) . . ?
C14 C15 H15A 110.5 . . ?
C14 C15 H15B 110.5 . . ?
C16 C15 H15A 110.5 . . ?
C16 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
N2 C8 H8A 110.9 . . ?
N2 C8 H8B 110.9 . . ?
C9 C8 N2 104.4(7) . . ?
C9 C8 H8A 110.9 . . ?
C9 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
H16C O16 H16D 104.4 . . ?
H17A O17 H17B 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
Yb1 P1 O2 Yb1 -61.1(8) . . . 3_654 ?
Yb1 P1 C1 N1 -72.3(6) . . . . ?
Yb1 P3 O11 Yb1 -40.2(11) 3_654 . . . ?
Yb1 P3 C13 N3 -153.6(5) 3_654 . . . ?
P2 C7 N2 C11 -170.3(5) . . . . ?
P2 C7 N2 C8 70.5(7) . . . . ?
O1 P1 O2 Yb1 -72.2(8) . . . 3_654 ?
O1 P1 C1 N1 -46.2(6) . . . . ?
O9 C12 C11 C10 -108.3(8) . . . . ?
O9 C12 C11 N2 8.4(9) . . . . ?
O12 P3 O11 Yb1 -28.4(12) . . . . ?
O12 P3 C13 N3 -177.2(6) . . . . ?
O14 C18 C17 N3 4.2(10) . . . . ?
O14 C18 C17 C16 -115.7(9) . . . . ?
O4 C6 C5 C4 -105.3(8) . . . . ?
O4 C6 C5 N1 12.7(9) . . . . ?
O13 P3 O12 Yb1 -157.5(5) . . . 3_654 ?
O13 P3 O11 Yb1 96.0(11) . . . . ?
O13 P3 C13 N3 68.1(6) . . . . ?
O10 C12 C11 C10 73.8(9) . . . . ?
O10 C12 C11 N2 -169.4(6) . . . . ?
O2 P1 O1 Yb1 27.4(6) . . . . ?
O2 P1 C1 N1 -171.8(5) . . . . ?
O8 P2 O7 Yb1 -156.7(5) . . . 3_654 ?
O8 P2 O6 Yb1 153.3(8) . . . . ?
O8 P2 C7 N2 68.0(6) . . . . ?
O7 P2 O6 Yb1 29.1(10) . . . . ?
O7 P2 C7 N2 -176.9(5) . . . . ?
O11 P3 O12 Yb1 -31.3(6) . . . 3_654 ?
O11 P3 C13 N3 -53.1(7) . . . . ?
C12 C11 C10 C9 156.7(8) . . . . ?
C12 C11 N2 C7 69.7(8) . . . . ?
C12 C11 N2 C8 -165.2(6) . . . . ?
O3 P1 O1 Yb1 151.8(4) . . . . ?
O3 P1 O2 Yb1 162.3(7) . . . 3_654 ?
O3 P1 C1 N1 73.9(6) . . . . ?
N3 C14 C15 C16 -35.4(9) . . . . ?
O15 C18 C17 N3 -178.4(7) . . . . ?
O15 C18 C17 C16 61.7(10) . . . . ?
O5 C6 C5 C4 74.6(9) . . . . ?
O5 C6 C5 N1 -167.4(6) . . . . ?
O6 P2 O7 Yb1 -30.1(7) . . . 3_654 ?
O6 P2 C7 N2 -51.8(6) . . . . ?
N1 C2 C3 C4 -18.8(10) . . . . ?
C1 P1 O1 Yb1 -91.4(5) . . . . ?
C1 P1 O2 Yb1 50.2(8) . . . 3_654 ?
C1 N1 C2 C3 159.5(7) . . . . ?
C1 N1 C5 C4 -165.2(6) . . . . ?
C1 N1 C5 C6 71.0(7) . . . . ?
C2 N1 C1 P1 66.1(8) . . . . ?
C2 N1 C5 C4 -38.5(7) . . . . ?
C2 N1 C5 C6 -162.3(6) . . . . ?
C13 P3 O12 Yb1 88.6(6) . . . 3_654 ?
C13 P3 O11 Yb1 -145.5(10) . . . . ?
C13 N3 C14 C15 165.8(6) . . . . ?
C13 N3 C17 C18 78.1(8) . . . . ?
C13 N3 C17 C16 -156.9(7) . . . . ?
C11 C10 C9 C8 -14.6(10) . . . . ?
C11 N2 C8 C9 32.4(8) . . . . ?
C10 C11 N2 C7 -166.5(6) . . . . ?
C10 C11 N2 C8 -41.4(7) . . . . ?
C10 C9 C8 N2 -10.9(10) . . . . ?
C7 P2 O7 Yb1 88.8(6) . . . 3_654 ?
C7 P2 O6 Yb1 -90.4(9) . . . . ?
C7 N2 C8 C9 157.7(7) . . . . ?
C14 N3 C13 P3 73.3(8) . . . . ?
C14 N3 C17 C18 -157.6(6) . . . . ?
C14 N3 C17 C16 -32.7(8) . . . . ?
C5 C4 C3 C2 -4.4(11) . . . . ?
C5 N1 C1 P1 -173.7(5) . . . . ?
C5 N1 C2 C3 35.3(8) . . . . ?
C17 N3 C13 P3 -168.3(5) . . . . ?
C17 N3 C14 C15 41.8(7) . . . . ?
C17 C16 C15 C14 15.5(10) . . . . ?
N2 C11 C10 C9 34.5(9) . . . . ?
C3 C4 C5 C6 148.8(8) . . . . ?
C3 C4 C5 N1 26.3(9) . . . . ?
C15 C16 C17 N3 10.6(10) . . . . ?
C15 C16 C17 C18 134.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.926(10)
2 0.074(10)

