#------------------------------------------------------------------------------
#$Date: 2023-07-05 01:58:04 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284785 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/33/7713359.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713359
loop_
_publ_author_name
'Qu, Yi-Ping'
'Huang, Xin-Da'
'Xu, Kui'
'Bao, Song-Song'
'Zheng, Li-Min'
_publ_section_title
;
 Octahedral lanthanide clusters containing a central PO43- anion:
 structures, luminescent, magnetic and relaxometric properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01542D
_journal_year                    2023
_chemical_formula_moiety         'C130 H114 Nd6 N6 O34 P9 [+ solvent]'
_chemical_formula_sum            'C130 H114 N6 Nd6 O34 P9'
_chemical_formula_weight         3448.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-17 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                86.930(9)
_cell_angle_beta                 76.805(9)
_cell_angle_gamma                89.921(8)
_cell_formula_units_Z            2
_cell_length_a                   15.409(4)
_cell_length_b                   15.452(4)
_cell_length_c                   30.223(8)
_cell_measurement_reflns_used    9766
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.353
_cell_measurement_theta_min      2.153
_cell_volume                     6996(3)
_computing_cell_refinement       'APEX 3'
_computing_data_collection       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            62865
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         1.966
_exptl_absorpt_coefficient_mu    2.364
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       block
_exptl_crystal_F_000             3406
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.554
_refine_diff_density_min         -2.089
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1658
_refine_ls_number_reflns         31249
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0529
_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)+(0.0327P)²+38.1037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25077
_reflns_number_total             31249
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01542d2.cif
_cod_data_source_block           1
_cod_database_code               7713359
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.798
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Nd1 Nd 0.51163(2) 0.63881(2) 0.14354(2) 0.02392(7) Uani 1 1 d . . . . .
Nd2 Nd 0.46960(2) 0.39005(2) 0.24019(2) 0.02890(8) Uani 1 1 d D . . . .
Nd3 Nd 0.39828(2) 0.60122(2) 0.35962(2) 0.02256(7) Uani 1 1 d . . . . .
Nd4 Nd 0.44586(2) 0.84575(2) 0.24935(2) 0.02872(8) Uani 1 1 d D . . . .
Nd5 Nd 0.68326(2) 0.62455(2) 0.26348(2) 0.02764(8) Uani 1 1 d . . . . .
Nd6 Nd 0.22694(2) 0.61185(2) 0.25336(2) 0.02274(7) Uani 1 1 d . . . . .
P1 P 0.67038(10) 0.48015(10) 0.16903(6) 0.0264(3) Uani 1 1 d . . . . .
P2 P 0.34486(11) 0.47293(12) 0.15955(6) 0.0320(4) Uani 1 1 d . . . . .
P3 P 0.57146(12) 0.45008(11) 0.33836(6) 0.0335(4) Uani 1 1 d . . . . .
P4 P 0.26336(10) 0.43276(10) 0.32822(6) 0.0260(3) Uani 1 1 d . . . . .
P5 P 0.56173(11) 0.77296(10) 0.34116(6) 0.0296(3) Uani 1 1 d . . . . .
P6 P 0.24144(10) 0.75866(11) 0.33563(6) 0.0289(3) Uani 1 1 d . . . . .
P7 P 0.64700(11) 0.79738(11) 0.17290(6) 0.0311(3) Uani 1 1 d . . . . .
P8 P 0.32324(10) 0.78729(11) 0.16746(6) 0.0293(3) Uani 1 1 d . . . . .
P9 P 0.45569(9) 0.61854(9) 0.25160(5) 0.0205(3) Uani 1 1 d . . . . .
O1 O 0.6299(3) 0.5432(3) 0.13808(15) 0.0311(9) Uani 1 1 d . . . . .
O2 O 0.6076(3) 0.4048(3) 0.18855(16) 0.0333(10) Uani 1 1 d . . . . .
O3 O 0.7011(3) 0.5250(3) 0.20678(15) 0.0317(9) Uani 1 1 d . . . . .
O4 O 0.4171(3) 0.5301(4) 0.12901(17) 0.0469(13) Uani 1 1 d . . . . .
O5 O 0.3860(3) 0.3991(3) 0.18362(17) 0.0405(11) Uani 1 1 d . . . . .
O6 O 0.2795(3) 0.5251(3) 0.19372(16) 0.0391(11) Uani 1 1 d . . . . .
O7 O 0.5287(3) 0.4155(3) 0.30194(18) 0.0456(13) Uani 1 1 d . . . . .
O8 O 0.5032(3) 0.4980(3) 0.37336(17) 0.0437(12) Uani 1 1 d . . . . .
O9 O 0.6538(3) 0.5056(3) 0.31731(18) 0.0410(12) Uani 1 1 d . . . . .
O10 O 0.3307(3) 0.3871(3) 0.29248(16) 0.0340(10) Uani 1 1 d . . . . .
O11 O 0.3048(3) 0.4819(3) 0.36020(16) 0.0322(10) Uani 1 1 d . . . . .
O12 O 0.2020(3) 0.4922(3) 0.30640(17) 0.0337(10) Uani 1 1 d . . . . .
O13 O 0.4907(3) 0.7127(3) 0.37055(16) 0.0341(10) Uani 1 1 d . . . . .
O14 O 0.5247(3) 0.8294(3) 0.30578(16) 0.0345(10) Uani 1 1 d . . . . .
O15 O 0.6454(3) 0.7265(3) 0.31808(16) 0.0374(11) Uani 1 1 d . . . . .
O16 O 0.2734(4) 0.6972(3) 0.36950(17) 0.0472(13) Uani 1 1 d . . . . .
O17 O 0.3197(3) 0.8059(4) 0.30321(18) 0.0460(13) Uani 1 1 d . . . . .
O18 O 0.1827(3) 0.7113(3) 0.31051(16) 0.0326(10) Uani 1 1 d . . . . .
O19 O 0.6125(3) 0.7595(3) 0.13462(17) 0.0438(12) Uani 1 1 d . . . . .
O20 O 0.5821(3) 0.8640(3) 0.19617(17) 0.0362(10) Uani 1 1 d . . . . .
O21 O 0.6666(3) 0.7254(3) 0.20616(18) 0.0428(12) Uani 1 1 d . . . . .
O22 O 0.3947(3) 0.7354(3) 0.13733(16) 0.0350(10) Uani 1 1 d . . . . .
O23 O 0.3650(3) 0.8550(3) 0.19139(19) 0.0440(12) Uani 1 1 d . . . . .
O24 O 0.2548(3) 0.7318(3) 0.20118(15) 0.0347(10) Uani 1 1 d . . . . .
O25 O 0.4766(3) 0.5451(2) 0.21880(14) 0.0245(8) Uani 1 1 d . . . . .
O26 O 0.5180(3) 0.6186(3) 0.28435(14) 0.0273(9) Uani 1 1 d . . . . .
O27 O 0.3611(3) 0.6084(3) 0.28196(14) 0.0252(8) Uani 1 1 d . . . . .
O28 O 0.4632(3) 0.7024(3) 0.22073(14) 0.0272(9) Uani 1 1 d . . . . .
O29 O 0.5370(3) 0.6726(4) 0.06092(17) 0.0497(13) Uani 1 1 d . . . . .
O30 O 0.5035(9) 0.2478(6) 0.2663(5) 0.051(4) Uiso 0.5 1 d D . P A 1
C116 C 0.5207(7) 0.1921(7) 0.2920(4) 0.025(2) Uiso 0.5 1 d D . P A 1
H11R H 0.496058 0.204278 0.323584 0.030 Uiso 0.5 1 d R U P A 1
N2 N 0.5676(7) 0.1194(6) 0.2833(3) 0.023(2) Uiso 0.5 1 d D . P A 1
C117 C 0.6125(8) 0.0990(8) 0.2383(4) 0.033(3) Uiso 0.5 1 d D . P A 1
H11A H 0.642600 0.043311 0.239494 0.050 Uiso 0.5 1 calc R U P A 1
H11B H 0.569095 0.095342 0.219324 0.050 Uiso 0.5 1 calc R U P A 1
H11C H 0.656681 0.144487 0.225348 0.050 Uiso 0.5 1 calc R U P A 1
C118 C 0.5735(9) 0.0583(8) 0.3203(4) 0.032(3) Uiso 0.5 1 d D . P A 1
H11D H 0.609850 0.009080 0.308320 0.048 Uiso 0.5 1 calc R U P A 1
H11E H 0.601047 0.086777 0.341963 0.048 Uiso 0.5 1 calc R U P A 1
H11F H 0.513549 0.037735 0.335746 0.048 Uiso 0.5 1 calc R U P A 1
O30' O 0.5014(9) 0.2412(5) 0.2521(5) 0.048(3) Uiso 0.5 1 d D . P A 2
C131 C 0.5420(12) 0.1768(10) 0.2562(6) 0.065(5) Uiso 0.5 1 d D . P A 2
H13Q H 0.568301 0.152327 0.227341 0.078 Uiso 0.5 1 d R U P A 2
N2' N 0.5474(11) 0.1318(10) 0.2943(5) 0.053(4) Uiso 0.5 1 d D . P A 2
C132 C 0.5928(17) 0.0510(14) 0.2957(9) 0.105(9) Uiso 0.5 1 d D . P A 2
H13A H 0.587616 0.030394 0.327418 0.158 Uiso 0.5 1 calc R U P A 2
H13B H 0.565816 0.008154 0.279962 0.158 Uiso 0.5 1 calc R U P A 2
H13C H 0.655822 0.059152 0.280573 0.158 Uiso 0.5 1 calc R U P A 2
C133 C 0.4978(19) 0.1612(18) 0.3371(8) 0.129(11) Uiso 0.5 1 d D . P A 2
H13D H 0.508081 0.122165 0.361967 0.194 Uiso 0.5 1 calc R U P A 2
H13E H 0.517524 0.219982 0.341070 0.194 Uiso 0.5 1 calc R U P A 2
H13F H 0.434138 0.161520 0.337300 0.194 Uiso 0.5 1 calc R U P A 2
O31 O 0.3333(4) 0.5754(3) 0.44215(16) 0.0438(12) Uani 1 1 d . . . . .
O32 O 0.4211(9) 0.9974(5) 0.2550(4) 0.041(3) Uiso 0.5 1 d D . P B 1
C122 C 0.3792(8) 1.0636(8) 0.2531(4) 0.030(3) Uiso 0.5 1 d D . P B 1
H12Y H 0.395110 1.096907 0.224157 0.036 Uiso 0.5 1 d R U P B 1
N4 N 0.3279(10) 1.1035(8) 0.2838(5) 0.037(4) Uiso 0.5 1 d D . P B 1
C123 C 0.2838(11) 1.1866(9) 0.2789(6) 0.051(4) Uiso 0.5 1 d D . P B 1
H12A H 0.247953 1.201761 0.308539 0.077 Uiso 0.5 1 calc R U P B 1
H12B H 0.328958 1.231917 0.267240 0.077 Uiso 0.5 1 calc R U P B 1
H12C H 0.245063 1.181712 0.257488 0.077 Uiso 0.5 1 calc R U P B 1
C124 C 0.3129(12) 1.0698(11) 0.3319(5) 0.056(4) Uiso 0.5 1 d D . P B 1
H12D H 0.271716 1.107876 0.351368 0.083 Uiso 0.5 1 calc R U P B 1
H12E H 0.287225 1.011221 0.334860 0.083 Uiso 0.5 1 calc R U P B 1
H12F H 0.369794 1.068138 0.341191 0.083 Uiso 0.5 1 calc R U P B 1
O32' O 0.3938(11) 0.9905(6) 0.2610(6) 0.069(5) Uiso 0.5 1 d D . P B 2
C134 C 0.3470(15) 1.0270(13) 0.2921(7) 0.093(7) Uiso 0.5 1 d D . P B 2
H13R H 0.330800 0.994521 0.321251 0.112 Uiso 0.5 1 d R U P B 2
N4' N 0.3123(13) 1.1014(10) 0.2947(6) 0.060(6) Uiso 0.5 1 d D . P B 2
C135 C 0.3081(19) 1.1557(18) 0.2535(7) 0.109(9) Uiso 0.5 1 d D . P B 2
H13G H 0.264482 1.201803 0.261641 0.164 Uiso 0.5 1 calc R U P B 2
H13H H 0.290022 1.119757 0.231307 0.164 Uiso 0.5 1 calc R U P B 2
H13I H 0.366867 1.181592 0.240141 0.164 Uiso 0.5 1 calc R U P B 2
C136 C 0.265(2) 1.141(2) 0.3369(7) 0.131(11) Uiso 0.5 1 d D . P B 2
H13J H 0.244798 1.198718 0.329444 0.197 Uiso 0.5 1 calc R U P B 2
H13K H 0.213552 1.104434 0.351874 0.197 Uiso 0.5 1 calc R U P B 2
H13L H 0.305617 1.145253 0.357429 0.197 Uiso 0.5 1 calc R U P B 2
O33 O 0.8353(3) 0.6773(4) 0.2410(2) 0.0613(17) Uani 1 1 d . . . . .
O34 O 0.0768(3) 0.5894(3) 0.24901(18) 0.0429(12) Uani 1 1 d . . . . .
N1 N 0.5011(6) 0.7320(7) -0.0028(3) 0.090(3) Uani 1 1 d . U . . .
N3 N 0.2748(7) 0.5004(5) 0.5085(3) 0.087(3) Uani 1 1 d . U . . .
N5 N 0.9633(4) 0.7532(4) 0.2214(2) 0.0419(14) Uani 1 1 d . . . . .
N6 N -0.0106(4) 0.5152(4) 0.2131(2) 0.0412(14) Uani 1 1 d . . . . .
C1 C 0.7723(4) 0.4397(4) 0.1308(2) 0.0310(14) Uani 1 1 d . . . . .
C2 C 0.7895(5) 0.3514(5) 0.1225(3) 0.0399(16) Uani 1 1 d . . . . .
C3 C 0.7315(6) 0.2803(6) 0.1431(3) 0.064(2) Uani 1 1 d . . . . .
H3A H 0.676204 0.292384 0.163139 0.076 Uiso 1 1 calc R U . . .
C4 C 0.7529(8) 0.1975(6) 0.1349(4) 0.087(4) Uani 1 1 d . . . . .
H4A H 0.714977 0.152274 0.151102 0.104 Uiso 1 1 calc R U . . .
C5 C 0.8323(7) 0.1759(6) 0.1021(3) 0.066(3) Uani 1 1 d . . . . .
H5A H 0.845050 0.117491 0.094944 0.079 Uiso 1 1 calc R U . . .
C6 C 0.8870(6) 0.2393(6) 0.0823(3) 0.060(2) Uani 1 1 d . . . . .
H6A H 0.940476 0.224520 0.061631 0.072 Uiso 1 1 calc R U . . .
C7 C 0.8709(5) 0.3275(5) 0.0900(2) 0.0451(19) Uani 1 1 d . . . . .
C8 C 0.9289(5) 0.3910(6) 0.0684(2) 0.049(2) Uani 1 1 d . . . . .
H8A H 0.980195 0.374629 0.046632 0.058 Uiso 1 1 calc R U . . .
C9 C 0.9175(4) 0.4775(5) 0.0764(2) 0.0413(17) Uani 1 1 d . . . . .
C10 C 0.9820(5) 0.5414(6) 0.0549(2) 0.049(2) Uani 1 1 d . . . . .
H10A H 1.035087 0.523905 0.034733 0.059 Uiso 1 1 calc R U . . .
C11 C 0.9693(5) 0.6258(6) 0.0624(3) 0.052(2) Uani 1 1 d . . . . .
H11G H 1.012648 0.667307 0.046971 0.063 Uiso 1 1 calc R U . . .
C12 C 0.8909(5) 0.6536(5) 0.0934(3) 0.0440(17) Uani 1 1 d . . . . .
H12G H 0.882825 0.713298 0.098995 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8270(4) 0.5932(5) 0.1152(2) 0.0384(16) Uani 1 1 d . . . . .
H13M H 0.775166 0.612620 0.135577 0.046 Uiso 1 1 calc R U . . .
C14 C 0.8361(4) 0.5022(5) 0.1081(2) 0.0331(14) Uani 1 1 d . . . . .
C15 C 0.2773(4) 0.4199(5) 0.1250(2) 0.0355(15) Uani 1 1 d . . . . .
C16 C 0.2054(4) 0.3669(4) 0.1501(3) 0.0396(16) Uani 1 1 d . . . . .
C17 C 0.1879(4) 0.3449(5) 0.1979(3) 0.0435(17) Uani 1 1 d . . . . .
H17A H 0.226599 0.367979 0.214812 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1180(5) 0.2919(5) 0.2210(4) 0.060(2) Uani 1 1 d . . . . .
H18A H 0.109717 0.277892 0.252738 0.072 Uiso 1 1 calc R U . . .
C19 C 0.0586(6) 0.2589(6) 0.1958(4) 0.075(3) Uani 1 1 d . . . . .
H19A H 0.009572 0.223253 0.211072 0.090 Uiso 1 1 calc R U . . .
C20 C 0.0711(5) 0.2776(5) 0.1502(4) 0.062(3) Uani 1 1 d . . . . .
H20A H 0.030700 0.254243 0.134328 0.075 Uiso 1 1 calc R U . . .
C21 C 0.1430(5) 0.3312(5) 0.1256(3) 0.0465(19) Uani 1 1 d . . . . .
C22 C 0.1559(5) 0.3502(5) 0.0794(3) 0.051(2) Uani 1 1 d . . . . .
H22A H 0.113916 0.327740 0.064211 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2263(5) 0.4003(6) 0.0537(3) 0.050(2) Uani 1 1 d . . . . .
C24 C 0.2362(6) 0.4190(7) 0.0058(3) 0.068(3) Uani 1 1 d . . . . .
H24A H 0.191729 0.399051 -0.008571 0.082 Uiso 1 1 calc R U . . .
C25 C 0.3064(7) 0.4638(9) -0.0192(3) 0.088(4) Uani 1 1 d . . . . .
H25A H 0.312228 0.474506 -0.051003 0.105 Uiso 1 1 calc R U . . .
C26 C 0.3723(6) 0.4953(8) 0.0025(3) 0.079(3) Uani 1 1 d . . . . .
H26A H 0.422998 0.525720 -0.015362 0.094 Uiso 1 1 calc R U . . .
C27 C 0.3642(5) 0.4827(6) 0.0485(3) 0.058(2) Uani 1 1 d . . . . .
H27A H 0.408846 0.505495 0.061845 0.070 Uiso 1 1 calc R U . . .
C28 C 0.2902(4) 0.4361(5) 0.0770(2) 0.0415(17) Uani 1 1 d . . . . .
C29 C 0.6159(4) 0.3553(4) 0.3658(2) 0.0340(15) Uani 1 1 d . . . . .
C30 C 0.5937(5) 0.3350(4) 0.4140(3) 0.0396(16) Uani 1 1 d . . . . .
C31 C 0.5426(6) 0.3874(5) 0.4468(3) 0.052(2) Uani 1 1 d . . . . .
H31A H 0.520602 0.440681 0.436809 0.062 Uiso 1 1 calc R U . . .
C32 C 0.5229(7) 0.3643(6) 0.4932(3) 0.064(2) Uani 1 1 d . . . . .
H32A H 0.490181 0.402663 0.514226 0.077 Uiso 1 1 calc R U . . .
C33 C 0.5521(7) 0.2828(6) 0.5094(3) 0.067(3) Uani 1 1 d . . . . .
H33A H 0.536175 0.265800 0.540860 0.080 Uiso 1 1 calc R U . . .
C34 C 0.6015(6) 0.2312(5) 0.4799(3) 0.056(2) Uani 1 1 d . . . . .
H34A H 0.620689 0.177359 0.490823 0.068 Uiso 1 1 calc R U . . .
C35 C 0.6270(5) 0.2549(4) 0.4314(3) 0.0452(19) Uani 1 1 d . . . . .
C36 C 0.6835(5) 0.2039(5) 0.4012(3) 0.052(2) Uani 1 1 d . . . . .
H36A H 0.705126 0.152305 0.413153 0.062 Uiso 1 1 calc R U . . .
C37 C 0.7106(5) 0.2231(5) 0.3546(3) 0.0464(19) Uani 1 1 d . . . . .
C38 C 0.7710(5) 0.1727(5) 0.3252(4) 0.061(3) Uani 1 1 d . . . . .
H38A H 0.793025 0.121356 0.337379 0.073 Uiso 1 1 calc R U . . .
C39 C 0.7996(6) 0.1942(5) 0.2800(4) 0.066(3) Uani 1 1 d . . . . .
H39A H 0.841505 0.158761 0.261213 0.079 Uiso 1 1 calc R U . . .
C40 C 0.7667(5) 0.2696(5) 0.2610(3) 0.054(2) Uani 1 1 d . . . . .
H40A H 0.785704 0.284047 0.229280 0.064 Uiso 1 1 calc R U . . .
C41 C 0.7074(4) 0.3220(5) 0.2880(3) 0.0423(17) Uani 1 1 d . . . . .
H41A H 0.686121 0.372435 0.274666 0.051 Uiso 1 1 calc R U . . .
C42 C 0.6771(4) 0.3019(4) 0.3360(3) 0.0375(16) Uani 1 1 d . . . . .
C43 C 0.1928(4) 0.3514(4) 0.3660(2) 0.0305(13) Uani 1 1 d . . . . .
C44 C 0.2277(5) 0.3067(4) 0.4007(3) 0.0377(15) Uani 1 1 d . . . . .
C45 C 0.3213(5) 0.3080(5) 0.4013(3) 0.0463(19) Uani 1 1 d . . . . .
H45A H 0.362196 0.338918 0.377419 0.056 Uiso 1 1 calc R U . . .
C46 C 0.3526(7) 0.2657(5) 0.4357(3) 0.062(2) Uani 1 1 d . . . . .
H46A H 0.414651 0.266687 0.434775 0.074 Uiso 1 1 calc R U . . .
C47 C 0.2925(8) 0.2200(5) 0.4728(4) 0.070(3) Uani 1 1 d . . . . .
H47A H 0.314337 0.193279 0.497123 0.083 Uiso 1 1 calc R U . . .
C48 C 0.2060(7) 0.2152(6) 0.4732(3) 0.065(3) Uani 1 1 d . . . . .
H48A H 0.167128 0.183705 0.497651 0.078 Uiso 1 1 calc R U . . .
C49 C 0.1697(6) 0.2559(5) 0.4379(3) 0.0452(18) Uani 1 1 d . . . . .
C50 C 0.0782(6) 0.2491(5) 0.4371(3) 0.057(2) Uani 1 1 d . . . . .
H50A H 0.038930 0.217965 0.461510 0.068 Uiso 1 1 calc R U . . .
C51 C 0.0441(5) 0.2865(5) 0.4019(3) 0.0493(19) Uani 1 1 d . . . . .
C52 C -0.0480(6) 0.2760(7) 0.4028(4) 0.072(3) Uani 1 1 d . . . . .
H52A H -0.085802 0.245288 0.427927 0.086 Uiso 1 1 calc R U . . .
C53 C -0.0823(6) 0.3088(7) 0.3686(4) 0.083(3) Uani 1 1 d . . . . .
H53A H -0.144126 0.302101 0.369900 0.100 Uiso 1 1 calc R U . . .
C54 C -0.0265(6) 0.3536(7) 0.3305(4) 0.077(3) Uani 1 1 d . . . . .
H54A H -0.050483 0.373309 0.305486 0.092 Uiso 1 1 calc R U . . .
C55 C 0.0613(5) 0.3688(6) 0.3292(3) 0.060(3) Uani 1 1 d . . . . .
H55A H 0.096835 0.400758 0.303717 0.072 Uiso 1 1 calc R U . . .
C56 C 0.1017(4) 0.3371(4) 0.3659(3) 0.0381(15) Uani 1 1 d . . . . .
C57 C 0.5921(5) 0.8480(4) 0.3803(2) 0.0346(15) Uani 1 1 d . . . . .
C58 C 0.6778(5) 0.8572(5) 0.3888(2) 0.0386(16) Uani 1 1 d . . . . .
C59 C 0.7519(5) 0.7998(6) 0.3731(3) 0.058(2) Uani 1 1 d . . . . .
H59A H 0.743434 0.751770 0.356182 0.070 Uiso 1 1 calc R U . . .
C60 C 0.8325(6) 0.8131(7) 0.3821(3) 0.071(3) Uani 1 1 d . . . . .
H60A H 0.879206 0.774210 0.371013 0.085 Uiso 1 1 calc R U . . .
C61 C 0.8497(7) 0.8822(7) 0.4070(3) 0.071(3) Uani 1 1 d . . . . .
H61A H 0.907849 0.891895 0.411525 0.085 Uiso 1 1 calc R U . . .
C62 C 0.7807(6) 0.9358(6) 0.4249(3) 0.061(3) Uani 1 1 d . . . . .
H62A H 0.791457 0.980993 0.443122 0.073 Uiso 1 1 calc R U . . .
C63 C 0.6937(5) 0.9257(5) 0.4170(2) 0.0433(19) Uani 1 1 d . . . . .
C64 C 0.6260(6) 0.9789(5) 0.4353(2) 0.050(2) Uani 1 1 d . . . . .
H64A H 0.638330 1.023692 0.453371 0.060 Uiso 1 1 calc R U . . .
C65 C 0.5400(5) 0.9715(4) 0.4290(2) 0.0416(17) Uani 1 1 d . . . . .
C66 C 0.4699(7) 1.0276(5) 0.4489(3) 0.055(2) Uani 1 1 d . . . . .
H66A H 0.482981 1.073374 0.466273 0.066 Uiso 1 1 calc R U . . .
C67 C 0.3855(6) 1.0180(5) 0.4440(3) 0.054(2) Uani 1 1 d . . . . .
H67A H 0.340083 1.056134 0.457724 0.065 Uiso 1 1 calc R U . . .
C68 C 0.3660(6) 0.9505(5) 0.4182(3) 0.0511(19) Uani 1 1 d . . . . .
H68A H 0.306556 0.942510 0.415183 0.061 Uiso 1 1 calc R U . . .
C69 C 0.4305(5) 0.8965(4) 0.3976(3) 0.0414(16) Uani 1 1 d . . . . .
H69A H 0.414932 0.852729 0.379790 0.050 Uiso 1 1 calc R U . . .
C70 C 0.5217(5) 0.9030(4) 0.4015(2) 0.0341(14) Uani 1 1 d . . . . .
C71 C 0.1726(4) 0.8441(4) 0.3655(2) 0.0325(14) Uani 1 1 d . . . . .
C72 C 0.1607(4) 0.8560(4) 0.4127(3) 0.0375(15) Uani 1 1 d . . . . .
C73 C 0.1935(5) 0.7972(5) 0.4442(2) 0.0422(16) Uani 1 1 d . . . . .
H73A H 0.221637 0.745221 0.433335 0.051 Uiso 1 1 calc R U . . .
C74 C 0.1850(6) 0.8143(5) 0.4894(3) 0.054(2) Uani 1 1 d . . . . .
H74A H 0.208168 0.774704 0.508800 0.064 Uiso 1 1 calc R U . . .
C75 C 0.1419(6) 0.8906(6) 0.5072(3) 0.062(3) Uani 1 1 d . . . . .
H75A H 0.135884 0.901669 0.538417 0.075 Uiso 1 1 calc R U . . .
C76 C 0.1099(6) 0.9468(6) 0.4798(3) 0.058(2) Uani 1 1 d . . . . .
H76A H 0.082594 0.998230 0.491932 0.070 Uiso 1 1 calc R U . . .
C77 C 0.1152(5) 0.9322(5) 0.4319(3) 0.0464(19) Uani 1 1 d . . . . .
C78 C 0.0811(5) 0.9926(5) 0.4050(3) 0.053(2) Uani 1 1 d . . . . .
H78A H 0.050630 1.041496 0.418558 0.064 Uiso 1 1 calc R U . . .
C79 C 0.0906(4) 0.9832(5) 0.3580(3) 0.0435(18) Uani 1 1 d . . . . .
C80 C 0.0557(6) 1.0472(6) 0.3310(5) 0.069(3) Uani 1 1 d . . . . .
H80A H 0.022828 1.094348 0.345043 0.083 Uiso 1 1 calc R U . . .
C81 C 0.0692(6) 1.0408(6) 0.2862(5) 0.071(3) Uani 1 1 d . . . . .
H81A H 0.047773 1.085026 0.268497 0.085 Uiso 1 1 calc R U . . .
C82 C 0.1157(6) 0.9680(5) 0.2638(4) 0.060(3) Uani 1 1 d . . . . .
H82A H 0.122875 0.963968 0.231870 0.072 Uiso 1 1 calc R U . . .
C83 C 0.1498(5) 0.9041(5) 0.2889(3) 0.0462(19) Uani 1 1 d . . . . .
H83A H 0.181342 0.857001 0.273925 0.055 Uiso 1 1 calc R U . . .
C84 C 0.1377(4) 0.9085(4) 0.3379(3) 0.0375(16) Uani 1 1 d . . . . .
C85 C 0.7518(4) 0.8572(4) 0.1506(3) 0.0346(15) Uani 1 1 d . . . . .
C86 C 0.7899(4) 0.8973(4) 0.1828(3) 0.0366(16) Uani 1 1 d . . . . .
C87 C 0.7509(5) 0.8930(4) 0.2312(3) 0.0421(17) Uani 1 1 d . . . . .
H87A H 0.696180 0.862245 0.242044 0.051 Uiso 1 1 calc R U . . .
C88 C 0.7883(5) 0.9306(5) 0.2620(3) 0.050(2) Uani 1 1 d . . . . .
H88A H 0.759427 0.925576 0.293329 0.060 Uiso 1 1 calc R U . . .
C89 C 0.8704(6) 0.9776(5) 0.2479(4) 0.058(2) Uani 1 1 d . . . . .
H89A H 0.897314 1.002872 0.269523 0.069 Uiso 1 1 calc R U . . .
C90 C 0.9091(5) 0.9854(5) 0.2026(4) 0.063(3) Uani 1 1 d . . . . .
H90A H 0.962277 1.019013 0.192993 0.076 Uiso 1 1 calc R U . . .
C91 C 0.8736(5) 0.9451(4) 0.1682(3) 0.048(2) Uani 1 1 d . . . . .
C92 C 0.9162(5) 0.9488(5) 0.1229(4) 0.056(2) Uani 1 1 d . . . . .
H92A H 0.970413 0.980952 0.113577 0.067 Uiso 1 1 calc R U . . .
C93 C 0.8841(5) 0.9084(5) 0.0905(3) 0.048(2) Uani 1 1 d . . . . .
C94 C 0.7985(4) 0.8617(5) 0.1037(3) 0.0451(19) Uani 1 1 d . . . . .
C95 C 0.7701(5) 0.8218(5) 0.0685(3) 0.0460(18) Uani 1 1 d . . . . .
H95A H 0.714719 0.791273 0.075757 0.055 Uiso 1 1 calc R U . . .
C96 C 0.8193(5) 0.8248(6) 0.0235(3) 0.056(2) Uani 1 1 d . . . . .
H96A H 0.797294 0.797541 0.000711 0.067 Uiso 1 1 calc R U . . .
C97 C 0.9036(6) 0.8696(7) 0.0122(3) 0.068(3) Uani 1 1 d . . . . .
H97A H 0.938168 0.871114 -0.018211 0.082 Uiso 1 1 calc R U . . .
C98 C 0.9336(5) 0.9089(7) 0.0436(3) 0.064(3) Uani 1 1 d . . . . .
H98A H 0.989416 0.938371 0.035156 0.077 Uiso 1 1 calc R U . . .
C99 C 0.2649(4) 0.8447(4) 0.1276(2) 0.0336(15) Uani 1 1 d . . . . .
C100 C 0.2392(4) 0.7924(5) 0.0947(2) 0.0402(17) Uani 1 1 d . . . . .
C101 C 0.2370(4) 0.7014(5) 0.0977(3) 0.0435(18) Uani 1 1 d . . . . .
H10B H 0.252757 0.672140 0.123184 0.052 Uiso 1 1 calc R U . . .
C102 C 0.2133(5) 0.6533(7) 0.0657(3) 0.061(2) Uani 1 1 d . . . . .
H10C H 0.212011 0.591790 0.069083 0.073 Uiso 1 1 calc R U . . .
C103 C 0.1902(6) 0.6969(9) 0.0268(3) 0.079(4) Uani 1 1 d . . . . .
H10D H 0.177287 0.663891 0.003433 0.094 Uiso 1 1 calc R U . . .
C104 C 0.1866(6) 0.7834(9) 0.0231(3) 0.081(4) Uani 1 1 d . . . . .
H10E H 0.170026 0.810680 -0.002579 0.097 Uiso 1 1 calc R U . . .
C105 C 0.2074(5) 0.8358(7) 0.0571(3) 0.059(3) Uani 1 1 d . . . . .
C106 C 0.2041(6) 0.9245(8) 0.0529(4) 0.079(4) Uani 1 1 d . . . . .
H10F H 0.188678 0.951632 0.026818 0.095 Uiso 1 1 calc R U . . .
C107 C 0.2232(6) 0.9755(7) 0.0863(4) 0.073(3) Uani 1 1 d . U . . .
C108 C 0.2162(9) 1.0679(9) 0.0818(5) 0.107(5) Uani 1 1 d . U . . .
H10G H 0.195802 1.093504 0.056759 0.128 Uiso 1 1 calc R U . . .
C109 C 0.2372(10) 1.1175(8) 0.1115(6) 0.117(5) Uani 1 1 d . U . . .
H10H H 0.235874 1.178679 0.106713 0.140 Uiso 1 1 calc R U . . .
C110 C 0.2621(8) 1.0808(6) 0.1507(5) 0.101(4) Uani 1 1 d . U . . .
H11H H 0.271188 1.117002 0.173690 0.121 Uiso 1 1 calc R U . . .
C111 C 0.2732(6) 0.9923(6) 0.1554(4) 0.069(3) Uani 1 1 d . U . . .
H11I H 0.294505 0.969140 0.180640 0.083 Uiso 1 1 calc R U . . .
C112 C 0.2543(5) 0.9362(5) 0.1244(3) 0.0493(19) Uani 1 1 d . U . . .
C113 C 0.4822(6) 0.6933(8) 0.0389(4) 0.076(3) Uani 1 1 d . U . . .
H11J H 0.421298 0.680836 0.052510 0.091 Uiso 1 1 calc R U . . .
C114 C 0.4297(12) 0.7539(15) -0.0267(6) 0.191(9) Uani 1 1 d . U . . .
H11K H 0.455864 0.781747 -0.056646 0.287 Uiso 1 1 calc R U . . .
H11L H 0.397960 0.700813 -0.030463 0.287 Uiso 1 1 calc R U . . .
H11M H 0.387774 0.793570 -0.008790 0.287 Uiso 1 1 calc R U . . .
C115 C 0.5897(7) 0.7539(8) -0.0262(4) 0.086(3) Uani 1 1 d . U . . .
H11N H 0.599551 0.736876 -0.057758 0.128 Uiso 1 1 calc R U . . .
H11O H 0.631749 0.723479 -0.011146 0.128 Uiso 1 1 calc R U . . .
H11P H 0.599009 0.816630 -0.026032 0.128 Uiso 1 1 calc R U . . .
C119 C 0.3202(7) 0.5077(6) 0.4657(3) 0.079(3) Uani 1 1 d . U . . .
H11Q H 0.344679 0.456365 0.452206 0.095 Uiso 1 1 calc R U . . .
C120 C 0.2777(14) 0.4203(9) 0.5394(6) 0.187(8) Uani 1 1 d . U . . .
H12H H 0.239331 0.428493 0.569477 0.280 Uiso 1 1 calc R U . . .
H12I H 0.256584 0.369901 0.526296 0.280 Uiso 1 1 calc R U . . .
H12J H 0.339090 0.410691 0.542258 0.280 Uiso 1 1 calc R U . . .
C121 C 0.2323(7) 0.5722(6) 0.5325(3) 0.066(2) Uani 1 1 d . U . . .
H12K H 0.202534 0.552325 0.563609 0.099 Uiso 1 1 calc R U . . .
H12L H 0.277187 0.616480 0.533545 0.099 Uiso 1 1 calc R U . . .
H12M H 0.188190 0.596934 0.516825 0.099 Uiso 1 1 calc R U . . .
C125 C 0.8973(5) 0.7104(5) 0.2120(3) 0.0462(19) Uani 1 1 d . . . . .
H12N H 0.897284 0.704482 0.180843 0.055 Uiso 1 1 calc R U . . .
C126 C 1.0379(5) 0.7858(6) 0.1846(3) 0.063(3) Uani 1 1 d . . . . .
H12O H 1.081142 0.816180 0.197716 0.095 Uiso 1 1 calc R U . . .
H12P H 1.067013 0.737039 0.167936 0.095 Uiso 1 1 calc R U . . .
H12Q H 1.015303 0.825923 0.163791 0.095 Uiso 1 1 calc R U . . .
C127 C 0.9653(6) 0.7682(6) 0.2683(3) 0.056(2) Uani 1 1 d . . . . .
H12R H 1.019246 0.801127 0.268883 0.084 Uiso 1 1 calc R U . . .
H12S H 0.912591 0.801048 0.282298 0.084 Uiso 1 1 calc R U . . .
H12T H 0.965247 0.712395 0.285354 0.084 Uiso 1 1 calc R U . . .
C128 C 0.0099(4) 0.5460(5) 0.2498(3) 0.0389(16) Uani 1 1 d . . . . .
H12U H -0.029936 0.533503 0.278443 0.047 Uiso 1 1 calc R U . . .
C129 C -0.0928(6) 0.4662(5) 0.2169(4) 0.063(3) Uani 1 1 d . . . . .
H12V H -0.096944 0.448800 0.186762 0.094 Uiso 1 1 calc R U . . .
H12W H -0.093069 0.414512 0.237179 0.094 Uiso 1 1 calc R U . . .
H12X H -0.143868 0.502463 0.229438 0.094 Uiso 1 1 calc R U . . .
C130 C 0.0464(6) 0.5349(6) 0.1675(3) 0.060(2) Uani 1 1 d . . . . .
H13N H 0.021330 0.507127 0.144735 0.090 Uiso 1 1 calc R U . . .
H13O H 0.049301 0.597791 0.160970 0.090 Uiso 1 1 calc R U . . .
H13P H 0.106483 0.512995 0.166461 0.090 Uiso 1 1 calc R U . . .
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O4 91.89(18) . . ?
O1 Nd1 O22 171.58(16) . . ?
O4 Nd1 O22 85.60(18) . . ?
O1 Nd1 O19 90.44(17) . . ?
O4 Nd1 O19 162.88(17) . . ?
O22 Nd1 O19 89.65(17) . . ?
O1 Nd1 O29 95.06(17) . . ?
O4 Nd1 O29 83.53(18) . . ?
O22 Nd1 O29 76.68(17) . . ?
O19 Nd1 O29 79.36(18) . . ?
O1 Nd1 O28 113.89(14) . . ?
O4 Nd1 O28 115.10(15) . . ?
O22 Nd1 O28 74.38(14) . . ?
O19 Nd1 O28 79.19(15) . . ?
O29 Nd1 O28 143.81(17) . . ?
O1 Nd1 O25 74.77(14) . . ?
O4 Nd1 O25 77.10(15) . . ?
O22 Nd1 O25 112.36(15) . . ?
O19 Nd1 O25 119.81(15) . . ?
O29 Nd1 O25 157.66(16) . . ?
O28 Nd1 O25 57.05(13) . . ?
O7 Nd2 O2 93.33(18) . . ?
O7 Nd2 O10 85.50(18) . . ?
O2 Nd2 O10 175.52(16) . . ?
O7 Nd2 O5 163.89(18) . . ?
O2 Nd2 O5 94.60(17) . . ?
O10 Nd2 O5 85.51(17) . . ?
O7 Nd2 O30' 87.2(4) . . ?
O2 Nd2 O30' 88.5(3) . . ?
O10 Nd2 O30' 95.8(3) . . ?
O5 Nd2 O30' 107.0(4) . . ?
O7 Nd2 O30 76.7(4) . . ?
O2 Nd2 O30 92.4(4) . . ?
O10 Nd2 O30 91.5(4) . . ?
O5 Nd2 O30 116.9(4) . . ?
O7 Nd2 O25 90.28(16) . . ?
O2 Nd2 O25 77.57(15) . . ?
O10 Nd2 O25 98.09(14) . . ?
O5 Nd2 O25 77.80(15) . . ?
O30' Nd2 O25 165.7(3) . . ?
O30 Nd2 O25 163.2(3) . . ?
O13 Nd3 O11 171.17(16) . . ?
O13 Nd3 O8 90.44(17) . . ?
O11 Nd3 O8 85.34(17) . . ?
O13 Nd3 O16 90.82(18) . . ?
O11 Nd3 O16 90.95(18) . . ?
O8 Nd3 O16 162.81(18) . . ?
O13 Nd3 O31 93.32(16) . . ?
O11 Nd3 O31 78.52(16) . . ?
O8 Nd3 O31 83.53(18) . . ?
O16 Nd3 O31 79.28(17) . . ?
O13 Nd3 O27 114.29(15) . . ?
O11 Nd3 O27 74.53(14) . . ?
O8 Nd3 O27 117.85(15) . . ?
O16 Nd3 O27 76.99(14) . . ?
O31 Nd3 O27 143.46(15) . . ?
O13 Nd3 O26 75.15(14) . . ?
O11 Nd3 O26 111.53(14) . . ?
O8 Nd3 O26 79.20(16) . . ?
O16 Nd3 O26 117.64(16) . . ?
O31 Nd3 O26 159.05(15) . . ?
O27 Nd3 O26 56.93(12) . . ?
O17 Nd4 O14 87.98(17) . . ?
O17 Nd4 O20 170.94(18) . . ?
O14 Nd4 O20 88.35(16) . . ?
O17 Nd4 O23 91.40(19) . . ?
O14 Nd4 O23 177.18(16) . . ?
O20 Nd4 O23 91.87(18) . . ?
O17 Nd4 O32 94.7(4) . . ?
O14 Nd4 O32 96.8(3) . . ?
O20 Nd4 O32 94.0(3) . . ?
O23 Nd4 O32 86.0(3) . . ?
O17 Nd4 O32' 85.0(4) . . ?
O14 Nd4 O32' 99.9(4) . . ?
O20 Nd4 O32' 103.8(4) . . ?
O23 Nd4 O32' 82.8(4) . . ?
O17 Nd4 O28 92.49(16) . . ?
O14 Nd4 O28 99.48(14) . . ?
O20 Nd4 O28 79.96(15) . . ?
O23 Nd4 O28 77.80(15) . . ?
O32 Nd4 O28 162.4(3) . . ?
O32' Nd4 O28 160.3(4) . . ?
O15 Nd5 O21 91.39(18) . . ?
O15 Nd5 O3 171.87(15) . . ?
O21 Nd5 O3 84.78(17) . . ?
O15 Nd5 O9 93.75(18) . . ?
O21 Nd5 O9 160.50(16) . . ?
O3 Nd5 O9 87.62(17) . . ?
O15 Nd5 O33 92.15(18) . . ?
O21 Nd5 O33 81.5(2) . . ?
O3 Nd5 O33 94.36(18) . . ?
O9 Nd5 O33 117.08(19) . . ?
O15 Nd5 O26 76.16(14) . . ?
O21 Nd5 O26 85.60(15) . . ?
O3 Nd5 O26 96.36(14) . . ?
O9 Nd5 O26 77.42(15) . . ?
O33 Nd5 O26 162.35(17) . . ?
O6 Nd6 O24 88.16(17) . . ?
O6 Nd6 O12 92.17(18) . . ?
O24 Nd6 O12 178.62(15) . . ?
O6 Nd6 O18 174.42(16) . . ?
O24 Nd6 O18 87.02(16) . . ?
O12 Nd6 O18 92.57(17) . . ?
O6 Nd6 O34 92.08(17) . . ?
O24 Nd6 O34 96.18(17) . . ?
O12 Nd6 O34 85.15(16) . . ?
O18 Nd6 O34 91.25(16) . . ?
O6 Nd6 O27 95.83(15) . . ?
O24 Nd6 O27 101.60(15) . . ?
O12 Nd6 O27 77.03(13) . . ?
O18 Nd6 O27 82.39(14) . . ?
O34 Nd6 O27 160.73(16) . . ?
O2 P1 O3 111.0(3) . . ?
O2 P1 O1 111.8(2) . . ?
O3 P1 O1 113.1(3) . . ?
O2 P1 C1 109.8(3) . . ?
O3 P1 C1 106.5(3) . . ?
O1 P1 C1 104.3(3) . . ?
O4 P2 O6 112.2(3) . . ?
O4 P2 O5 110.9(3) . . ?
O6 P2 O5 111.3(3) . . ?
O4 P2 C15 110.3(3) . . ?
O6 P2 C15 106.1(3) . . ?
O5 P2 C15 105.8(3) . . ?
O7 P3 O9 111.5(3) . . ?
O7 P3 O8 111.0(3) . . ?
O9 P3 O8 112.4(3) . . ?
O7 P3 C29 106.7(3) . . ?
O9 P3 C29 104.1(3) . . ?
O8 P3 C29 110.9(3) . . ?
O11 P4 O10 113.8(3) . . ?
O11 P4 O12 110.8(3) . . ?
O10 P4 O12 111.6(3) . . ?
O11 P4 C43 103.4(3) . . ?
O10 P4 C43 109.0(3) . . ?
O12 P4 C43 107.8(3) . . ?
O15 P5 O13 113.6(3) . . ?
O15 P5 O14 110.6(3) . . ?
O13 P5 O14 112.1(3) . . ?
O15 P5 C57 108.2(3) . . ?
O13 P5 C57 105.5(3) . . ?
O14 P5 C57 106.4(3) . . ?
O18 P6 O16 111.0(3) . . ?
O18 P6 O17 112.4(3) . . ?
O16 P6 O17 111.2(3) . . ?
O18 P6 C71 106.3(3) . . ?
O16 P6 C71 110.3(3) . . ?
O17 P6 C71 105.4(3) . . ?
O20 P7 O19 110.0(3) . . ?
O20 P7 O21 112.9(3) . . ?
O19 P7 O21 111.0(3) . . ?
O20 P7 C85 105.1(3) . . ?
O19 P7 C85 111.1(3) . . ?
O21 P7 C85 106.7(3) . . ?
O22 P8 O24 113.7(3) . . ?
O22 P8 O23 110.8(3) . . ?
O24 P8 O23 111.3(3) . . ?
O22 P8 C99 104.6(3) . . ?
O24 P8 C99 107.8(3) . . ?
O23 P8 C99 108.2(3) . . ?
O26 P9 O25 112.1(2) . . ?
O26 P9 O27 105.5(2) . . ?
O25 P9 O27 111.1(2) . . ?
O26 P9 O28 112.9(2) . . ?
O25 P9 O28 105.1(2) . . ?
O27 P9 O28 110.3(2) . . ?
P1 O1 Nd1 139.2(3) . . ?
P1 O2 Nd2 135.0(3) . . ?
P1 O3 Nd5 152.5(3) . . ?
P2 O4 Nd1 133.2(3) . . ?
P2 O5 Nd2 135.1(3) . . ?
P2 O6 Nd6 159.7(3) . . ?
P3 O7 Nd2 168.8(3) . . ?
P3 O8 Nd3 127.9(3) . . ?
P3 O9 Nd5 134.3(3) . . ?
P4 O10 Nd2 148.6(3) . . ?
P4 O11 Nd3 140.3(3) . . ?
P4 O12 Nd6 134.2(2) . . ?
P5 O13 Nd3 137.3(3) . . ?
P5 O14 Nd4 151.8(3) . . ?
P5 O15 Nd5 137.0(2) . . ?
P6 O16 Nd3 131.0(3) . . ?
P6 O17 Nd4 166.9(3) . . ?
P6 O18 Nd6 127.7(2) . . ?
P7 O19 Nd1 125.1(3) . . ?
P7 O20 Nd4 130.5(3) . . ?
P7 O21 Nd5 172.9(3) . . ?
P8 O22 Nd1 139.6(3) . . ?
P8 O23 Nd4 133.2(3) . . ?
P8 O24 Nd6 147.6(3) . . ?
P9 O25 Nd2 126.0(2) . . ?
P9 O25 Nd1 98.11(19) . . ?
Nd2 O25 Nd1 135.85(17) . . ?
P9 O26 Nd5 126.6(2) . . ?
P9 O26 Nd3 98.00(19) . . ?
Nd5 O26 Nd3 135.24(16) . . ?
P9 O27 Nd6 124.0(2) . . ?
P9 O27 Nd3 99.57(18) . . ?
Nd6 O27 Nd3 136.28(17) . . ?
P9 O28 Nd4 123.6(2) . . ?
P9 O28 Nd1 99.7(2) . . ?
Nd4 O28 Nd1 136.37(17) . . ?
C113 O29 Nd1 128.1(6) . . ?
C116 O30 Nd2 157.8(11) . . ?
O30 C116 N2 130.0(12) . . ?
O30 C116 H11R 111.9 . . ?
N2 C116 H11R 118.1 . . ?
C116 N2 C117 122.5(9) . . ?
C116 N2 C118 119.6(10) . . ?
C117 N2 C118 117.9(9) . . ?
N2 C117 H11A 109.5 . . ?
N2 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
N2 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
N2 C118 H11D 109.5 . . ?
N2 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
N2 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C131 O30' Nd2 160.5(13) . . ?
O30' C131 N2' 128.5(18) . . ?
O30' C131 H13Q 112.9 . . ?
N2' C131 H13Q 118.2 . . ?
C131 N2' C132 124.4(16) . . ?
C131 N2' C133 118.5(17) . . ?
C132 N2' C133 116.9(12) . . ?
N2' C132 H13A 109.5 . . ?
N2' C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
N2' C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
N2' C133 H13D 109.5 . . ?
N2' C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
N2' C133 H13F 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C119 O31 Nd3 130.4(6) . . ?
C122 O32 Nd4 154.6(10) . . ?
O32 C122 N4 131.1(13) . . ?
O32 C122 H12Y 114.8 . . ?
N4 C122 H12Y 113.2 . . ?
C122 N4 C123 127.6(14) . . ?
C122 N4 C124 119.5(12) . . ?
C123 N4 C124 112.7(13) . . ?
N4 C123 H12A 109.5 . . ?
N4 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
N4 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
N4 C124 H12D 109.5 . . ?
N4 C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
N4 C124 H12F 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C134 O32' Nd4 135.3(14) . . ?
O32' C134 N4' 133(2) . . ?
O32' C134 H13R 116.6 . . ?
N4' C134 H13R 110.6 . . ?
C134 N4' C136 126(2) . . ?
C134 N4' C135 121(2) . . ?
C136 N4' C135 112.3(14) . . ?
N4' C135 H13G 109.5 . . ?
N4' C135 H13H 109.5 . . ?
H13G C135 H13H 109.5 . . ?
N4' C135 H13I 109.5 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
N4' C136 H13J 109.5 . . ?
N4' C136 H13K 109.5 . . ?
H13J C136 H13K 109.5 . . ?
N4' C136 H13L 109.5 . . ?
H13J C136 H13L 109.5 . . ?
H13K C136 H13L 109.5 . . ?
C125 O33 Nd5 150.3(5) . . ?
C128 O34 Nd6 155.1(5) . . ?
C113 N1 C115 122.2(8) . . ?
C113 N1 C114 120.9(11) . . ?
C115 N1 C114 116.9(10) . . ?
C119 N3 C121 123.1(8) . . ?
C119 N3 C120 122.9(10) . . ?
C121 N3 C120 113.0(9) . . ?
C125 N5 C127 120.8(7) . . ?
C125 N5 C126 120.3(7) . . ?
C127 N5 C126 118.9(6) . . ?
C128 N6 C129 120.6(7) . . ?
C128 N6 C130 120.7(6) . . ?
C129 N6 C130 118.7(7) . . ?
C14 C1 C2 118.2(6) . . ?
C14 C1 P1 117.2(5) . . ?
C2 C1 P1 124.6(5) . . ?
C1 C2 C3 124.9(7) . . ?
C1 C2 C7 119.7(7) . . ?
C3 C2 C7 115.4(7) . . ?
C4 C3 C2 122.1(9) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C3 C4 C5 121.2(10) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 H4A 119.4 . . ?
C6 C5 C4 118.4(9) . . ?
C6 C5 H5A 120.8 . . ?
C4 C5 H5A 120.8 . . ?
C5 C6 C7 124.0(9) . . ?
C5 C6 H6A 118.0 . . ?
C7 C6 H6A 118.0 . . ?
C8 C7 C6 122.0(8) . . ?
C8 C7 C2 119.2(7) . . ?
C6 C7 C2 118.8(8) . . ?
C7 C8 C9 123.8(7) . . ?
C7 C8 H8A 118.1 . . ?
C9 C8 H8A 118.1 . . ?
C8 C9 C10 122.0(7) . . ?
C8 C9 C14 117.5(7) . . ?
C10 C9 C14 120.5(7) . . ?
C11 C10 C9 121.3(7) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C10 C11 C12 120.5(7) . . ?
C10 C11 H11G 119.8 . . ?
C12 C11 H11G 119.8 . . ?
C13 C12 C11 119.7(8) . . ?
C13 C12 H12G 120.1 . . ?
C11 C12 H12G 120.1 . . ?
C12 C13 C14 122.4(7) . . ?
C12 C13 H13M 118.8 . . ?
C14 C13 H13M 118.8 . . ?
C1 C14 C13 122.9(6) . . ?
C1 C14 C9 121.6(7) . . ?
C13 C14 C9 115.5(6) . . ?
C16 C15 C28 121.2(6) . . ?
C16 C15 P2 115.4(5) . . ?
C28 C15 P2 123.2(5) . . ?
C15 C16 C17 125.6(6) . . ?
C15 C16 C21 118.3(7) . . ?
C17 C16 C21 116.1(7) . . ?
C18 C17 C16 123.9(7) . . ?
C18 C17 H17A 118.0 . . ?
C16 C17 H17A 118.0 . . ?
C17 C18 C19 118.0(9) . . ?
C17 C18 H18A 121.0 . . ?
C19 C18 H18A 121.0 . . ?
C20 C19 C18 121.2(8) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C19 C20 C21 121.8(8) . . ?
C19 C20 H20A 119.1 . . ?
C21 C20 H20A 119.1 . . ?
C22 C21 C20 122.0(7) . . ?
C22 C21 C16 119.1(7) . . ?
C20 C21 C16 118.9(8) . . ?
C21 C22 C23 124.2(6) . . ?
C21 C22 H22A 117.9 . . ?
C23 C22 H22A 117.9 . . ?
C22 C23 C24 122.0(7) . . ?
C22 C23 C28 118.1(7) . . ?
C24 C23 C28 119.9(8) . . ?
C25 C24 C23 121.7(8) . . ?
C25 C24 H24A 119.2 . . ?
C23 C24 H24A 119.2 . . ?
C24 C25 C26 119.2(9) . . ?
C24 C25 H25A 120.4 . . ?
C26 C25 H25A 120.4 . . ?
C27 C26 C25 121.5(10) . . ?
C27 C26 H26A 119.3 . . ?
C25 C26 H26A 119.3 . . ?
C26 C27 C28 121.8(8) . . ?
C26 C27 H27A 119.1 . . ?
C28 C27 H27A 119.1 . . ?
C15 C28 C27 125.1(6) . . ?
C15 C28 C23 119.2(7) . . ?
C27 C28 C23 115.7(7) . . ?
C30 C29 C42 120.2(6) . . ?
C30 C29 P3 123.5(5) . . ?
C42 C29 P3 116.3(5) . . ?
C31 C30 C29 125.2(6) . . ?
C31 C30 C35 116.2(7) . . ?
C29 C30 C35 118.6(7) . . ?
C32 C31 C30 122.7(8) . . ?
C32 C31 H31A 118.6 . . ?
C30 C31 H31A 118.6 . . ?
C31 C32 C33 120.2(9) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C34 C33 C32 119.5(8) . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
C33 C34 C35 121.8(8) . . ?
C33 C34 H34A 119.1 . . ?
C35 C34 H34A 119.1 . . ?
C36 C35 C34 121.8(7) . . ?
C36 C35 C30 118.8(7) . . ?
C34 C35 C30 119.4(8) . . ?
C35 C36 C37 124.6(7) . . ?
C35 C36 H36A 117.7 . . ?
C37 C36 H36A 117.7 . . ?
C36 C37 C38 123.3(8) . . ?
C36 C37 C42 117.9(8) . . ?
C38 C37 C42 118.7(8) . . ?
C39 C38 C37 122.6(8) . . ?
C39 C38 H38A 118.7 . . ?
C37 C38 H38A 118.7 . . ?
C38 C39 C40 119.7(9) . . ?
C38 C39 H39A 120.2 . . ?
C40 C39 H39A 120.2 . . ?
C41 C40 C39 120.6(9) . . ?
C41 C40 H40A 119.7 . . ?
C39 C40 H40A 119.7 . . ?
C40 C41 C42 121.1(7) . . ?
C40 C41 H41A 119.4 . . ?
C42 C41 H41A 119.4 . . ?
C41 C42 C29 123.2(6) . . ?
C41 C42 C37 117.3(7) . . ?
C29 C42 C37 119.5(7) . . ?
C56 C43 C44 118.0(6) . . ?
C56 C43 P4 123.1(5) . . ?
C44 C43 P4 118.5(4) . . ?
C43 C44 C45 123.1(6) . . ?
C43 C44 C49 121.2(6) . . ?
C45 C44 C49 115.7(7) . . ?
C46 C45 C44 121.7(8) . . ?
C46 C45 H45A 119.1 . . ?
C44 C45 H45A 119.1 . . ?
C45 C46 C47 120.7(9) . . ?
C45 C46 H46A 119.7 . . ?
C47 C46 H46A 119.7 . . ?
C48 C47 C46 119.8(8) . . ?
C48 C47 H47A 120.1 . . ?
C46 C47 H47A 120.1 . . ?
C47 C48 C49 122.1(9) . . ?
C47 C48 H48A 118.9 . . ?
C49 C48 H48A 118.9 . . ?
C50 C49 C48 122.7(7) . . ?
C50 C49 C44 117.4(7) . . ?
C48 C49 C44 119.8(8) . . ?
C51 C50 C49 122.3(7) . . ?
C51 C50 H50A 118.8 . . ?
C49 C50 H50A 118.8 . . ?
C50 C51 C52 119.6(8) . . ?
C50 C51 C56 119.5(7) . . ?
C52 C51 C56 120.9(8) . . ?
C53 C52 C51 121.0(8) . . ?
C53 C52 H52A 119.5 . . ?
C51 C52 H52A 119.5 . . ?
C52 C53 C54 120.1(8) . . ?
C52 C53 H53A 119.9 . . ?
C54 C53 H53A 119.9 . . ?
C55 C54 C53 120.9(9) . . ?
C55 C54 H54A 119.5 . . ?
C53 C54 H54A 119.5 . . ?
C54 C55 C56 121.4(8) . . ?
C54 C55 H55A 119.3 . . ?
C56 C55 H55A 119.3 . . ?
C43 C56 C51 121.2(7) . . ?
C43 C56 C55 123.4(6) . . ?
C51 C56 C55 115.4(6) . . ?
C58 C57 C70 119.8(6) . . ?
C58 C57 P5 125.3(6) . . ?
C70 C57 P5 114.9(5) . . ?
C57 C58 C63 118.8(7) . . ?
C57 C58 C59 124.9(6) . . ?
C63 C58 C59 116.2(6) . . ?
C60 C59 C58 121.6(8) . . ?
C60 C59 H59A 119.2 . . ?
C58 C59 H59A 119.2 . . ?
C59 C60 C61 122.3(10) . . ?
C59 C60 H60A 118.8 . . ?
C61 C60 H60A 118.8 . . ?
C62 C61 C60 118.6(8) . . ?
C62 C61 H61A 120.7 . . ?
C60 C61 H61A 120.7 . . ?
C61 C62 C63 122.2(8) . . ?
C61 C62 H62A 118.9 . . ?
C63 C62 H62A 118.9 . . ?
C64 C63 C62 121.4(7) . . ?
C64 C63 C58 119.8(7) . . ?
C62 C63 C58 118.8(8) . . ?
C63 C64 C65 123.8(6) . . ?
C63 C64 H64A 118.1 . . ?
C65 C64 H64A 118.1 . . ?
C64 C65 C66 122.7(7) . . ?
C64 C65 C70 117.7(7) . . ?
C66 C65 C70 119.6(7) . . ?
C67 C66 C65 122.3(7) . . ?
C67 C66 H66A 118.9 . . ?
C65 C66 H66A 118.9 . . ?
C66 C67 C68 119.0(8) . . ?
C66 C67 H67A 120.5 . . ?
C68 C67 H67A 120.5 . . ?
C69 C68 C67 121.3(8) . . ?
C69 C68 H68A 119.4 . . ?
C67 C68 H68A 119.4 . . ?
C68 C69 C70 122.7(7) . . ?
C68 C69 H69A 118.7 . . ?
C70 C69 H69A 118.7 . . ?
C57 C70 C69 124.8(6) . . ?
C57 C70 C65 120.0(6) . . ?
C69 C70 C65 115.2(7) . . ?
C72 C71 C84 118.6(6) . . ?
C72 C71 P6 123.9(5) . . ?
C84 C71 P6 117.1(5) . . ?
C71 C72 C77 119.6(7) . . ?
C71 C72 C73 124.3(6) . . ?
C77 C72 C73 116.1(7) . . ?
C74 C73 C72 122.2(7) . . ?
C74 C73 H73A 118.9 . . ?
C72 C73 H73A 118.9 . . ?
C73 C74 C75 120.8(9) . . ?
C73 C74 H74A 119.6 . . ?
C75 C74 H74A 119.6 . . ?
C76 C75 C74 119.5(8) . . ?
C76 C75 H75A 120.2 . . ?
C74 C75 H75A 120.2 . . ?
C75 C76 C77 122.7(8) . . ?
C75 C76 H76A 118.7 . . ?
C77 C76 H76A 118.7 . . ?
C78 C77 C72 121.0(8) . . ?
C78 C77 C76 120.2(8) . . ?
C72 C77 C76 118.7(8) . . ?
C77 C78 C79 121.4(7) . . ?
C77 C78 H78A 119.3 . . ?
C79 C78 H78A 119.3 . . ?
C78 C79 C80 120.2(8) . . ?
C78 C79 C84 118.6(7) . . ?
C80 C79 C84 121.2(8) . . ?
C81 C80 C79 120.2(9) . . ?
C81 C80 H80A 119.9 . . ?
C79 C80 H80A 119.9 . . ?
C80 C81 C82 121.6(8) . . ?
C80 C81 H81A 119.2 . . ?
C82 C81 H81A 119.2 . . ?
C83 C82 C81 120.0(9) . . ?
C83 C82 H82A 120.0 . . ?
C81 C82 H82A 120.0 . . ?
C82 C83 C84 120.5(8) . . ?
C82 C83 H83A 119.7 . . ?
C84 C83 H83A 119.7 . . ?
C71 C84 C79 120.8(7) . . ?
C71 C84 C83 122.7(6) . . ?
C79 C84 C83 116.5(7) . . ?
C86 C85 C94 119.1(6) . . ?
C86 C85 P7 116.6(5) . . ?
C94 C85 P7 124.2(5) . . ?
C85 C86 C87 123.8(6) . . ?
C85 C86 C91 120.3(7) . . ?
C87 C86 C91 115.9(7) . . ?
C88 C87 C86 123.5(7) . . ?
C88 C87 H87A 118.3 . . ?
C86 C87 H87A 118.3 . . ?
C87 C88 C89 121.0(9) . . ?
C87 C88 H88A 119.5 . . ?
C89 C88 H88A 119.5 . . ?
C90 C89 C88 118.1(8) . . ?
C90 C89 H89A 121.0 . . ?
C88 C89 H89A 121.0 . . ?
C89 C90 C91 123.6(8) . . ?
C89 C90 H90A 118.2 . . ?
C91 C90 H90A 118.2 . . ?
C92 C91 C90 123.0(7) . . ?
C92 C91 C86 119.1(8) . . ?
C90 C91 C86 117.9(9) . . ?
C93 C92 C91 123.1(7) . . ?
C93 C92 H92A 118.5 . . ?
C91 C92 H92A 118.5 . . ?
C92 C93 C98 121.7(8) . . ?
C92 C93 C94 119.5(8) . . ?
C98 C93 C94 118.8(9) . . ?
C95 C94 C85 125.0(6) . . ?
C95 C94 C93 116.2(7) . . ?
C85 C94 C93 118.8(8) . . ?
C96 C95 C94 123.3(8) . . ?
C96 C95 H95A 118.4 . . ?
C94 C95 H95A 118.4 . . ?
C95 C96 C97 118.9(9) . . ?
C95 C96 H96A 120.6 . . ?
C97 C96 H96A 120.6 . . ?
C98 C97 C96 120.7(9) . . ?
C98 C97 H97A 119.7 . . ?
C96 C97 H97A 119.7 . . ?
C97 C98 C93 122.2(8) . . ?
C97 C98 H98A 118.9 . . ?
C93 C98 H98A 118.9 . . ?
C112 C99 C100 119.5(6) . . ?
C112 C99 P8 124.3(6) . . ?
C100 C99 P8 115.8(5) . . ?
C101 C100 C99 124.0(6) . . ?
C101 C100 C105 117.3(7) . . ?
C99 C100 C105 118.6(7) . . ?
C102 C101 C100 122.8(7) . . ?
C102 C101 H10B 118.6 . . ?
C100 C101 H10B 118.6 . . ?
C101 C102 C103 119.1(10) . . ?
C101 C102 H10C 120.5 . . ?
C103 C102 H10C 120.5 . . ?
C104 C103 C102 120.8(9) . . ?
C104 C103 H10D 119.6 . . ?
C102 C103 H10D 119.6 . . ?
C103 C104 C105 121.4(8) . . ?
C103 C104 H10E 119.3 . . ?
C105 C104 H10E 119.3 . . ?
C106 C105 C104 121.0(9) . . ?
C106 C105 C100 120.7(9) . . ?
C104 C105 C100 118.1(9) . . ?
C105 C106 C107 121.0(8) . . ?
C105 C106 H10F 119.5 . . ?
C107 C106 H10F 119.5 . . ?
C106 C107 C108 119.8(10) . . ?
C106 C107 C112 120.6(9) . . ?
C108 C107 C112 119.5(12) . . ?
C109 C108 C107 121.2(12) . . ?
C109 C108 H10G 119.4 . . ?
C107 C108 H10G 119.4 . . ?
C108 C109 C110 120.6(11) . . ?
C108 C109 H10H 119.7 . . ?
C110 C109 H10H 119.7 . . ?
C111 C110 C109 119.9(14) . . ?
C111 C110 H11H 120.0 . . ?
C109 C110 H11H 120.0 . . ?
C110 C111 C112 122.1(10) . . ?
C110 C111 H11I 119.0 . . ?
C112 C111 H11I 119.0 . . ?
C111 C112 C99 124.3(7) . . ?
C111 C112 C107 116.4(8) . . ?
C99 C112 C107 119.3(9) . . ?
O29 C113 N1 125.1(9) . . ?
O29 C113 H11J 117.4 . . ?
N1 C113 H11J 117.4 . . ?
N1 C114 H11K 109.5 . . ?
N1 C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
N1 C114 H11M 109.5 . . ?
H11K C114 H11M 109.5 . . ?
H11L C114 H11M 109.5 . . ?
N1 C115 H11N 109.5 . . ?
N1 C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
N1 C115 H11P 109.5 . . ?
H11N C115 H11P 109.5 . . ?
H11O C115 H11P 109.5 . . ?
O31 C119 N3 125.2(9) . . ?
O31 C119 H11Q 117.4 . . ?
N3 C119 H11Q 117.4 . . ?
N3 C120 H12H 109.5 . . ?
N3 C120 H12I 109.5 . . ?
H12H C120 H12I 109.5 . . ?
N3 C120 H12J 109.5 . . ?
H12H C120 H12J 109.5 . . ?
H12I C120 H12J 109.5 . . ?
N3 C121 H12K 109.5 . . ?
N3 C121 H12L 109.5 . . ?
H12K C121 H12L 109.5 . . ?
N3 C121 H12M 109.5 . . ?
H12K C121 H12M 109.5 . . ?
H12L C121 H12M 109.5 . . ?
O33 C125 N5 123.9(8) . . ?
O33 C125 H12N 118.1 . . ?
N5 C125 H12N 118.1 . . ?
N5 C126 H12O 109.5 . . ?
N5 C126 H12P 109.5 . . ?
H12O C126 H12P 109.5 . . ?
N5 C126 H12Q 109.5 . . ?
H12O C126 H12Q 109.5 . . ?
H12P C126 H12Q 109.5 . . ?
N5 C127 H12R 109.5 . . ?
N5 C127 H12S 109.5 . . ?
H12R C127 H12S 109.5 . . ?
N5 C127 H12T 109.5 . . ?
H12R C127 H12T 109.5 . . ?
H12S C127 H12T 109.5 . . ?
O34 C128 N6 124.2(7) . . ?
O34 C128 H12U 117.9 . . ?
N6 C128 H12U 117.9 . . ?
N6 C129 H12V 109.5 . . ?
N6 C129 H12W 109.5 . . ?
H12V C129 H12W 109.5 . . ?
N6 C129 H12X 109.5 . . ?
H12V C129 H12X 109.5 . . ?
H12W C129 H12X 109.5 . . ?
N6 C130 H13N 109.5 . . ?
N6 C130 H13O 109.5 . . ?
H13N C130 H13O 109.5 . . ?
N6 C130 H13P 109.5 . . ?
H13N C130 H13P 109.5 . . ?
H13O C130 H13P 109.5 . . ?
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
Nd1 O1 2.327(4) . ?
Nd1 O4 2.348(5) . ?
Nd1 O22 2.372(4) . ?
Nd1 O19 2.393(5) . ?
Nd1 O29 2.465(5) . ?
Nd1 O28 2.532(4) . ?
Nd1 O25 2.579(4) . ?
Nd2 O7 2.307(5) . ?
Nd2 O2 2.336(4) . ?
Nd2 O10 2.351(5) . ?
Nd2 O5 2.362(4) . ?
Nd2 O30' 2.376(8) . ?
Nd2 O30 2.394(8) . ?
Nd2 O25 2.444(4) . ?
Nd3 O13 2.321(4) . ?
Nd3 O11 2.338(4) . ?
Nd3 O8 2.358(5) . ?
Nd3 O16 2.402(5) . ?
Nd3 O31 2.477(5) . ?
Nd3 O27 2.537(4) . ?
Nd3 O26 2.582(4) . ?
Nd4 O17 2.293(5) . ?
Nd4 O14 2.312(4) . ?
Nd4 O20 2.341(5) . ?
Nd4 O23 2.369(5) . ?
Nd4 O32 2.383(7) . ?
Nd4 O32' 2.392(9) . ?
Nd4 O28 2.414(4) . ?
Nd5 O15 2.319(5) . ?
Nd5 O21 2.326(5) . ?
Nd5 O3 2.333(4) . ?
Nd5 O9 2.362(5) . ?
Nd5 O33 2.415(5) . ?
Nd5 O26 2.481(4) . ?
Nd6 O6 2.301(5) . ?
Nd6 O24 2.342(4) . ?
Nd6 O12 2.353(4) . ?
Nd6 O18 2.357(4) . ?
Nd6 O34 2.374(4) . ?
Nd6 O27 2.415(4) . ?
P1 O2 1.520(5) . ?
P1 O3 1.529(4) . ?
P1 O1 1.542(4) . ?
P1 C1 1.853(6) . ?
P2 O4 1.522(5) . ?
P2 O6 1.530(5) . ?
P2 O5 1.534(5) . ?
P2 C15 1.853(6) . ?
P3 O7 1.525(5) . ?
P3 O9 1.525(5) . ?
P3 O8 1.532(5) . ?
P3 C29 1.852(6) . ?
P4 O11 1.510(4) . ?
P4 O10 1.520(5) . ?
P4 O12 1.546(4) . ?
P4 C43 1.831(6) . ?
P5 O15 1.519(5) . ?
P5 O13 1.525(5) . ?
P5 O14 1.551(5) . ?
P5 C57 1.835(6) . ?
P6 O18 1.518(4) . ?
P6 O16 1.522(5) . ?
P6 O17 1.528(5) . ?
P6 C71 1.836(7) . ?
P7 O20 1.519(5) . ?
P7 O19 1.523(5) . ?
P7 O21 1.535(5) . ?
P7 C85 1.833(6) . ?
P8 O22 1.518(5) . ?
P8 O24 1.518(5) . ?
P8 O23 1.525(5) . ?
P8 C99 1.850(6) . ?
P9 O26 1.528(4) . ?
P9 O25 1.532(4) . ?
P9 O27 1.538(4) . ?
P9 O28 1.544(4) . ?
O29 C113 1.222(10) . ?
O30 C116 1.196(12) . ?
C116 N2 1.341(12) . ?
C116 H11R 0.9723 . ?
N2 C117 1.428(10) . ?
N2 C118 1.442(10) . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
O30' C131 1.191(13) . ?
C131 N2' 1.332(13) . ?
C131 H13Q 0.9711 . ?
N2' C132 1.434(11) . ?
N2' C133 1.438(11) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
O31 C119 1.224(10) . ?
O32 C122 1.215(13) . ?
C122 N4 1.261(15) . ?
C122 H12Y 0.9715 . ?
N4 C123 1.469(12) . ?
N4 C124 1.484(12) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
O32' C134 1.212(15) . ?
C134 N4' 1.266(16) . ?
C134 H13R 0.9715 . ?
N4' C136 1.477(13) . ?
N4' C135 1.479(12) . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C136 H13J 0.9800 . ?
C136 H13K 0.9800 . ?
C136 H13L 0.9800 . ?
O33 C125 1.232(10) . ?
O34 C128 1.227(8) . ?
N1 C113 1.335(12) . ?
N1 C115 1.420(12) . ?
N1 C114 1.478(16) . ?
N3 C119 1.322(11) . ?
N3 C121 1.433(11) . ?
N3 C120 1.516(15) . ?
N5 C125 1.306(9) . ?
N5 C127 1.455(11) . ?
N5 C126 1.473(10) . ?
N6 C128 1.333(9) . ?
N6 C129 1.455(9) . ?
N6 C130 1.471(11) . ?
C1 C14 1.413(9) . ?
C1 C2 1.415(9) . ?
C2 C3 1.439(12) . ?
C2 C7 1.466(10) . ?
C3 C4 1.344(12) . ?
C3 H3A 0.9500 . ?
C4 C5 1.439(14) . ?
C4 H4A 0.9500 . ?
C5 C6 1.317(14) . ?
C5 H5A 0.9500 . ?
C6 C7 1.407(11) . ?
C6 H6A 0.9500 . ?
C7 C8 1.362(12) . ?
C8 C9 1.375(11) . ?
C8 H8A 0.9500 . ?
C9 C10 1.422(11) . ?
C9 C14 1.457(9) . ?
C10 C11 1.342(12) . ?
C10 H10A 0.9500 . ?
C11 C12 1.430(11) . ?
C11 H11G 0.9500 . ?
C12 C13 1.385(10) . ?
C12 H12G 0.9500 . ?
C13 C14 1.435(10) . ?
C13 H13M 0.9500 . ?
C15 C16 1.423(10) . ?
C15 C28 1.427(10) . ?
C16 C17 1.430(11) . ?
C16 C21 1.466(9) . ?
C17 C18 1.385(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.428(13) . ?
C18 H18A 0.9500 . ?
C19 C20 1.364(15) . ?
C19 H19A 0.9500 . ?
C20 C21 1.423(11) . ?
C20 H20A 0.9500 . ?
C21 C22 1.380(12) . ?
C22 C23 1.391(12) . ?
C22 H22A 0.9500 . ?
C23 C24 1.434(12) . ?
C23 C28 1.461(9) . ?
C24 C25 1.339(15) . ?
C24 H24A 0.9500 . ?
C25 C26 1.429(13) . ?
C25 H25A 0.9500 . ?
C26 C27 1.371(11) . ?
C26 H26A 0.9500 . ?
C27 C28 1.431(11) . ?
C27 H27A 0.9500 . ?
C29 C30 1.436(10) . ?
C29 C42 1.438(10) . ?
C30 C31 1.410(11) . ?
C30 C35 1.457(9) . ?
C31 C32 1.393(11) . ?
C31 H31A 0.9500 . ?
C32 C33 1.435(12) . ?
C32 H32A 0.9500 . ?
C33 C34 1.333(14) . ?
C33 H33A 0.9500 . ?
C34 C35 1.454(12) . ?
C34 H34A 0.9500 . ?
C35 C36 1.387(12) . ?
C36 C37 1.390(12) . ?
C36 H36A 0.9500 . ?
C37 C38 1.399(12) . ?
C37 C42 1.456(10) . ?
C38 C39 1.361(14) . ?
C38 H38A 0.9500 . ?
C39 C40 1.417(12) . ?
C39 H39A 0.9500 . ?
C40 C41 1.372(11) . ?
C40 H40A 0.9500 . ?
C41 C42 1.437(11) . ?
C41 H41A 0.9500 . ?
C43 C56 1.422(8) . ?
C43 C44 1.427(9) . ?
C44 C45 1.448(10) . ?
C44 C49 1.459(10) . ?
C45 C46 1.376(10) . ?
C45 H45A 0.9500 . ?
C46 C47 1.435(14) . ?
C46 H46A 0.9500 . ?
C47 C48 1.334(13) . ?
C47 H47A 0.9500 . ?
C48 C49 1.430(11) . ?
C48 H48A 0.9500 . ?
C49 C50 1.419(12) . ?
C50 C51 1.388(12) . ?
C50 H50A 0.9500 . ?
C51 C52 1.424(12) . ?
C51 C56 1.433(10) . ?
C52 C53 1.340(14) . ?
C52 H52A 0.9500 . ?
C53 C54 1.418(15) . ?
C53 H53A 0.9500 . ?
C54 C55 1.364(11) . ?
C54 H54A 0.9500 . ?
C55 C56 1.455(11) . ?
C55 H55A 0.9500 . ?
C57 C58 1.410(9) . ?
C57 C70 1.430(10) . ?
C58 C63 1.450(9) . ?
C58 C59 1.453(11) . ?
C59 C60 1.347(11) . ?
C59 H59A 0.9500 . ?
C60 C61 1.399(14) . ?
C60 H60A 0.9500 . ?
C61 C62 1.374(14) . ?
C61 H61A 0.9500 . ?
C62 C63 1.425(11) . ?
C62 H62A 0.9500 . ?
C63 C64 1.362(12) . ?
C64 C65 1.385(11) . ?
C64 H64A 0.9500 . ?
C65 C66 1.428(12) . ?
C65 C70 1.447(8) . ?
C66 C67 1.351(12) . ?
C66 H66A 0.9500 . ?
C67 C68 1.408(11) . ?
C67 H67A 0.9500 . ?
C68 C69 1.357(11) . ?
C68 H68A 0.9500 . ?
C69 C70 1.442(10) . ?
C69 H69A 0.9500 . ?
C71 C72 1.418(10) . ?
C71 C84 1.447(9) . ?
C72 C77 1.449(9) . ?
C72 C73 1.454(10) . ?
C73 C74 1.383(10) . ?
C73 H73A 0.9500 . ?
C74 C75 1.422(12) . ?
C74 H74A 0.9500 . ?
C75 C76 1.340(13) . ?
C75 H75A 0.9500 . ?
C76 C77 1.461(12) . ?
C76 H76A 0.9500 . ?
C77 C78 1.385(12) . ?
C78 C79 1.410(12) . ?
C78 H78A 0.9500 . ?
C79 C80 1.430(12) . ?
C79 C84 1.449(10) . ?
C80 C81 1.331(15) . ?
C80 H80A 0.9500 . ?
C81 C82 1.447(15) . ?
C81 H81A 0.9500 . ?
C82 C83 1.389(10) . ?
C82 H82A 0.9500 . ?
C83 C84 1.455(11) . ?
C83 H83A 0.9500 . ?
C85 C86 1.414(10) . ?
C85 C94 1.434(11) . ?
C86 C87 1.448(11) . ?
C86 C91 1.454(9) . ?
C87 C88 1.355(10) . ?
C87 H87A 0.9500 . ?
C88 C89 1.425(11) . ?
C88 H88A 0.9500 . ?
C89 C90 1.363(14) . ?
C89 H89A 0.9500 . ?
C90 C91 1.448(13) . ?
C90 H90A 0.9500 . ?
C91 C92 1.374(13) . ?
C92 C93 1.370(13) . ?
C92 H92A 0.9500 . ?
C93 C98 1.448(12) . ?
C93 C94 1.467(9) . ?
C94 C95 1.410(12) . ?
C95 C96 1.396(11) . ?
C95 H95A 0.9500 . ?
C96 C97 1.435(12) . ?
C96 H96A 0.9500 . ?
C97 C98 1.322(15) . ?
C97 H97A 0.9500 . ?
C98 H98A 0.9500 . ?
C99 C112 1.425(10) . ?
C99 C100 1.438(10) . ?
C100 C101 1.403(11) . ?
C100 C105 1.467(9) . ?
C101 C102 1.365(11) . ?
C101 H10B 0.9500 . ?
C102 C103 1.439(13) . ?
C102 H10C 0.9500 . ?
C103 C104 1.337(16) . ?
C103 H10D 0.9500 . ?
C104 C105 1.433(15) . ?
C104 H10E 0.9500 . ?
C105 C106 1.371(15) . ?
C106 C107 1.395(16) . ?
C106 H10F 0.9500 . ?
C107 C108 1.433(16) . ?
C107 C112 1.451(11) . ?
C108 C109 1.31(2) . ?
C108 H10G 0.9500 . ?
C109 C110 1.417(19) . ?
C109 H10H 0.9500 . ?
C110 C111 1.381(12) . ?
C110 H11H 0.9500 . ?
C111 C112 1.388(14) . ?
C111 H11I 0.9500 . ?
C113 H11J 0.9500 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C115 H11N 0.9800 . ?
C115 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C119 H11Q 0.9500 . ?
C120 H12H 0.9800 . ?
C120 H12I 0.9800 . ?
C120 H12J 0.9800 . ?
C121 H12K 0.9800 . ?
C121 H12L 0.9800 . ?
C121 H12M 0.9800 . ?
C125 H12N 0.9500 . ?
C126 H12O 0.9800 . ?
C126 H12P 0.9800 . ?
C126 H12Q 0.9800 . ?
C127 H12R 0.9800 . ?
C127 H12S 0.9800 . ?
C127 H12T 0.9800 . ?
C128 H12U 0.9500 . ?
C129 H12V 0.9800 . ?
C129 H12W 0.9800 . ?
C129 H12X 0.9800 . ?
C130 H13N 0.9800 . ?
C130 H13O 0.9800 . ?
C130 H13P 0.9800 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 348 94 ' '
2 0.500 1.000 1.000 405 105 ' '
