#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:33:05 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/83/4348362.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_4348362
loop_
_publ_author_name
'Le Fur, Mariane'
'Beyler, Maryline'
'Lepareur, Nicolas'
'Fougère, Olivier'
'Platas-Iglesias, Carlos'
'Rousseaux, Olivier'
'Tripier, Raphaël'
_publ_section_title
;
 Pyclen Tri-n-butylphosphonate Ester as Potential Chelator for Targeted
 Radiotherapy: From Yttrium(III) Complexation to (90)Y Radiolabeling.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8003
_journal_page_last               8012
_journal_paper_doi               10.1021/acs.inorgchem.6b01135
_journal_volume                  55
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C52 H96 Lu2 N8 O18 P6, 9(H2 O)'
_chemical_formula_sum            'C52 H114 Lu2 N8 O27 P6'
_chemical_formula_weight         1817.26
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2015-03-16T14:28:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                115.848(3)
_cell_angle_beta                 95.323(3)
_cell_angle_gamma                104.167(3)
_cell_formula_units_Z            2
_cell_length_a                   14.2622(13)
_cell_length_b                   16.5121(15)
_cell_length_c                   18.6191(16)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.32
_cell_measurement_wavelength     0.71073
_cell_volume                     3724.8(6)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59739
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    2.844
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.642
_refine_diff_density_min         -4.158
_refine_diff_density_rms         0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         16486
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.09
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0847P)²+10.1147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.148
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                11263
_reflns_number_total             16486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01135_si_002.cif
_cod_data_source_block           P04181
_cod_original_formula_sum        'C52 H114 Lu2 N8 O27 P6 '
_cod_database_code               4348362
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.022640(19) 0.099610(18) 0.917865(16) 0.01614(10) Uani 1 1 d . . .
P1 P -0.11037(13) 0.00702(13) 0.72496(11) 0.0219(4) Uani 1 1 d . A .
O1 O -0.0279(3) 0.0105(3) 0.7842(3) 0.0262(11) Uani 1 1 d . . .
O2 O -0.0819(4) 0.0386(4) 0.6643(3) 0.0303(12) Uani 1 1 d . . .
C3 C -0.1812(5) 0.0729(5) 0.7901(4) 0.0242(15) Uani 1 1 d . . .
H3A H -0.2179 0.0976 0.761 0.029 Uiso 1 1 calc R . .
H3B H -0.2302 0.0303 0.8031 0.029 Uiso 1 1 calc R . .
O4 O -0.1843(4) -0.0983(4) 0.6731(3) 0.0375(13) Uani 1 1 d . . .
C5A C -0.2406(8) -0.1537(8) 0.7028(7) 0.067(3) Uani 0.5 1 d P A 1
H5A1 H -0.219 -0.1214 0.7633 0.081 Uiso 0.5 1 calc PR A 1
H5A2 H -0.2276 -0.2153 0.6814 0.081 Uiso 0.5 1 calc PR A 1
C6A C -0.350(2) -0.172(3) 0.6793(18) 0.085(4) Uani 0.5 1 d P A 1
H6A1 H -0.3833 -0.2102 0.7036 0.103 Uiso 0.5 1 calc PR A 1
H6A2 H -0.3616 -0.1098 0.7058 0.103 Uiso 0.5 1 calc PR A 1
C7A C -0.3958(17) -0.216(2) 0.5977(17) 0.085(4) Uani 0.5 1 d P A 1
H7A1 H -0.3559 -0.1837 0.5715 0.103 Uiso 0.5 1 calc PR A 1
H7A2 H -0.3931 -0.2819 0.573 0.103 Uiso 0.5 1 calc PR A 1
C8A C -0.4915(18) -0.221(2) 0.5770(17) 0.085(4) Uani 0.5 1 d P A 1
H8A1 H -0.5132 -0.251 0.5172 0.128 Uiso 0.5 1 calc PR A 1
H8A2 H -0.4966 -0.1566 0.6014 0.128 Uiso 0.5 1 calc PR A 1
H8A3 H -0.5339 -0.2583 0.5976 0.128 Uiso 0.5 1 calc PR A 1
C5B C -0.2406(8) -0.1537(8) 0.7028(7) 0.067(3) Uani 0.5 1 d P A 2
H5B1 H -0.2457 -0.1135 0.7592 0.081 Uiso 0.5 1 calc PR A 2
H5B2 H -0.2101 -0.2014 0.7031 0.081 Uiso 0.5 1 calc PR A 2
C6B C -0.342(2) -0.202(2) 0.6448(19) 0.085(4) Uani 0.5 1 d P A 2
H6B1 H -0.3815 -0.2515 0.6559 0.103 Uiso 0.5 1 calc PR A 2
H6B2 H -0.3343 -0.2325 0.5876 0.103 Uiso 0.5 1 calc PR A 2
C7B C -0.4001(16) -0.122(2) 0.6570(17) 0.085(4) Uani 0.5 1 d P A 2
H7B1 H -0.4003 -0.088 0.7158 0.103 Uiso 0.5 1 calc PR A 2
H7B2 H -0.3601 -0.0748 0.6433 0.103 Uiso 0.5 1 calc PR A 2
C8B C -0.5018(17) -0.156(2) 0.6101(17) 0.085(4) Uani 0.5 1 d P A 2
H8B1 H -0.5282 -0.1026 0.6256 0.128 Uiso 0.5 1 calc PR A 2
H8B2 H -0.5428 -0.2038 0.6216 0.128 Uiso 0.5 1 calc PR A 2
H8B3 H -0.5027 -0.184 0.5514 0.128 Uiso 0.5 1 calc PR A 2
P2 P 0.15477(12) 0.01755(12) 1.01533(11) 0.0193(4) Uani 1 1 d . . .
O11 O 0.0737(3) -0.0048(3) 0.9456(3) 0.0191(10) Uani 1 1 d . . .
O12 O 0.1239(3) -0.0044(3) 1.0815(3) 0.0224(10) Uani 1 1 d . . .
C13 C 0.2236(5) 0.1425(5) 1.0567(4) 0.0218(15) Uani 1 1 d . . .
H13A H 0.259 0.1684 1.1143 0.026 Uiso 1 1 calc R . .
H13B H 0.2738 0.1499 1.0248 0.026 Uiso 1 1 calc R . .
O14 O 0.2331(3) -0.0356(3) 0.9849(3) 0.0246(10) Uani 1 1 d . . .
C15 C 0.2688(5) -0.0386(5) 0.9125(4) 0.0287(16) Uani 1 1 d . . .
H15A H 0.242 0.001 0.8943 0.034 Uiso 1 1 calc R . .
H15B H 0.2449 -0.1047 0.8671 0.034 Uiso 1 1 calc R . .
C16 C 0.3802(5) -0.0026(6) 0.9327(5) 0.0322(18) Uani 1 1 d . . .
H16A H 0.4066 -0.0482 0.9421 0.039 Uiso 1 1 calc R . .
H16B H 0.4041 0.0588 0.9839 0.039 Uiso 1 1 calc R . .
C17 C 0.4203(6) 0.0111(7) 0.8622(5) 0.040(2) Uani 1 1 d . . .
H17A H 0.3928 -0.0492 0.8102 0.048 Uiso 1 1 calc R . .
H17B H 0.3977 0.0599 0.8554 0.048 Uiso 1 1 calc R . .
C18 C 0.5320(7) 0.0410(9) 0.8801(7) 0.072(3) Uani 1 1 d . . .
H18A H 0.5549 0.049 0.8349 0.108 Uiso 1 1 calc R . .
H18B H 0.5544 -0.0078 0.886 0.108 Uiso 1 1 calc R . .
H18C H 0.5593 0.1012 0.9311 0.108 Uiso 1 1 calc R . .
P3 P 0.22837(13) 0.18049(13) 0.85707(12) 0.0249(4) Uani 1 1 d . B .
O21 O 0.1706(3) 0.1106(3) 0.8806(3) 0.0217(10) Uani 1 1 d . . .
O22 O 0.2422(3) 0.1488(4) 0.7721(3) 0.0317(12) Uani 1 1 d . . .
C23 C 0.1647(5) 0.2691(5) 0.8815(5) 0.0283(17) Uani 1 1 d . . .
H23A H 0.2152 0.3326 0.9048 0.034 Uiso 1 1 calc R . .
H23B H 0.1237 0.2574 0.8298 0.034 Uiso 1 1 calc R . .
O24 O 0.3343(4) 0.2272(4) 0.9188(3) 0.0338(12) Uani 1 1 d . . .
C25A C 0.4198(8) 0.2810(10) 0.9029(8) 0.090(3) Uani 0.5 1 d P B 1
H25A H 0.398 0.3005 0.8626 0.107 Uiso 0.5 1 calc PR B 1
H25B H 0.4638 0.2425 0.8813 0.107 Uiso 0.5 1 calc PR B 1
C26A C 0.475(2) 0.370(2) 0.9873(18) 0.090(3) Uani 0.5 1 d P B 1
H26A H 0.5329 0.4073 0.9777 0.107 Uiso 0.5 1 calc PR B 1
H26B H 0.4296 0.4084 1.0027 0.107 Uiso 0.5 1 calc PR B 1
C27A C 0.5075(19) 0.362(2) 1.0536(19) 0.090(3) Uani 0.5 1 d P B 1
H27A H 0.4601 0.308 1.0544 0.107 Uiso 0.5 1 calc PR B 1
H27B H 0.5129 0.4208 1.1041 0.107 Uiso 0.5 1 calc PR B 1
C28A C 0.6031(8) 0.3488(10) 1.0507(8) 0.090(3) Uani 0.5 1 d P B 1
H28A H 0.6285 0.3453 1.0996 0.134 Uiso 0.5 1 calc PR B 1
H28B H 0.6493 0.4023 1.0488 0.134 Uiso 0.5 1 calc PR B 1
H28C H 0.5968 0.2897 1.0016 0.134 Uiso 0.5 1 calc PR B 1
C25B C 0.4198(8) 0.2810(10) 0.9029(8) 0.090(3) Uani 0.5 1 d P B 2
H25C H 0.471 0.2491 0.8984 0.107 Uiso 0.5 1 calc PR B 2
H25D H 0.3987 0.2765 0.8488 0.107 Uiso 0.5 1 calc PR B 2
C26B C 0.463(2) 0.373(2) 0.9569(16) 0.090(3) Uani 0.5 1 d P B 2
H26C H 0.4132 0.4061 0.9587 0.107 Uiso 0.5 1 calc PR B 2
H26D H 0.5176 0.3995 0.9368 0.107 Uiso 0.5 1 calc PR B 2
C27B C 0.502(2) 0.393(2) 1.039(2) 0.090(3) Uani 0.5 1 d P B 2
H27C H 0.4469 0.3645 1.0591 0.107 Uiso 0.5 1 calc PR B 2
H27D H 0.5241 0.4622 1.0753 0.107 Uiso 0.5 1 calc PR B 2
C28B C 0.6031(8) 0.3488(10) 1.0507(8) 0.090(3) Uani 0.5 1 d P B 2
H28D H 0.6247 0.3656 1.1083 0.134 Uiso 0.5 1 calc PR B 2
H28E H 0.6586 0.3775 1.0329 0.134 Uiso 0.5 1 calc PR B 2
H28F H 0.5813 0.2797 1.0169 0.134 Uiso 0.5 1 calc PR B 2
N31 N -0.0363(4) 0.2048(4) 1.0308(3) 0.0210(12) Uani 1 1 d . . .
C32 C 0.0162(5) 0.2445(5) 1.1091(4) 0.0237(15) Uani 1 1 d . . .
C33 C -0.0068(6) 0.3131(5) 1.1749(4) 0.0275(17) Uani 1 1 d . . .
H33 H 0.0296 0.3379 1.2294 0.033 Uiso 1 1 calc R . .
C34 C -0.0836(6) 0.3440(5) 1.1590(5) 0.036(2) Uani 1 1 d . . .
H34 H -0.0989 0.3931 1.2023 0.043 Uiso 1 1 calc R . .
C35 C -0.1371(6) 0.3039(5) 1.0810(5) 0.0318(18) Uani 1 1 d . . .
H35 H -0.1914 0.3238 1.0699 0.038 Uiso 1 1 calc R . .
C36 C -0.1130(5) 0.2334(5) 1.0166(5) 0.0277(16) Uani 1 1 d . . .
C37 C -0.1721(5) 0.1857(5) 0.9306(4) 0.0274(16) Uani 1 1 d . . .
H37A H -0.2018 0.2303 0.9226 0.033 Uiso 1 1 calc R . .
H37B H -0.2272 0.1302 0.9221 0.033 Uiso 1 1 calc R . .
N38 N -0.1137(4) 0.1529(4) 0.8671(3) 0.0228(12) Uani 1 1 d . . .
C39 C -0.0634(5) 0.2332(5) 0.8520(5) 0.0281(16) Uani 1 1 d . . .
H39A H -0.0373 0.2077 0.8021 0.034 Uiso 1 1 calc R . .
H39B H -0.1131 0.2617 0.8417 0.034 Uiso 1 1 calc R . .
C40 C 0.0199(5) 0.3089(5) 0.9216(5) 0.0284(17) Uani 1 1 d . . .
H40A H -0.0064 0.3371 0.971 0.034 Uiso 1 1 calc R . .
H40B H 0.0491 0.3598 0.9079 0.034 Uiso 1 1 calc R . .
N41 N 0.0994(4) 0.2712(4) 0.9400(4) 0.0243(13) Uani 1 1 d . . .
C42 C 0.1552(5) 0.3351(5) 1.0260(4) 0.0280(16) Uani 1 1 d . . .
H42A H 0.1078 0.3552 1.0603 0.034 Uiso 1 1 calc R . .
H42B H 0.2014 0.3927 1.0291 0.034 Uiso 1 1 calc R . .
C43 C 0.2145(5) 0.2901(5) 1.0613(4) 0.0265(16) Uani 1 1 d . . .
H43A H 0.2698 0.2808 1.0334 0.032 Uiso 1 1 calc R . .
H43B H 0.2441 0.3349 1.1202 0.032 Uiso 1 1 calc R . .
N44 N 0.1553(4) 0.1965(4) 1.0532(3) 0.0214(12) Uani 1 1 d . . .
C45 C 0.1011(5) 0.2091(5) 1.1200(4) 0.0230(15) Uani 1 1 d . . .
H45A H 0.1475 0.255 1.1736 0.028 Uiso 1 1 calc R . .
H45B H 0.0755 0.1477 1.12 0.028 Uiso 1 1 calc R . .
Lu2 Lu -0.027124(18) 0.403190(17) 0.585570(15) 0.01429(9) Uani 1 1 d . . .
P11 P 0.15104(12) 0.55866(12) 0.56046(11) 0.0168(4) Uani 1 1 d . C .
O51 O 0.0567(3) 0.5407(3) 0.5893(3) 0.0159(9) Uani 1 1 d . . .
O52 O 0.1442(3) 0.5663(3) 0.4828(3) 0.0171(9) Uani 1 1 d . . .
C53 C 0.2011(4) 0.4651(4) 0.5530(4) 0.0182(14) Uani 1 1 d . . .
H53A H 0.2477 0.4584 0.5161 0.022 Uiso 1 1 calc R . .
H53B H 0.2385 0.4822 0.6078 0.022 Uiso 1 1 calc R . .
O54 O 0.2337(3) 0.6535(3) 0.6281(3) 0.0207(10) Uani 1 1 d . . .
C55A C 0.2334(7) 0.6934(8) 0.7137(6) 0.0602(18) Uani 0.5 1 d P C 1
H55A H 0.2003 0.6422 0.7259 0.072 Uiso 0.5 1 calc PR C 1
H55B H 0.1953 0.7388 0.7272 0.072 Uiso 0.5 1 calc PR C 1
C56A C 0.3355(15) 0.7428(17) 0.7647(13) 0.0602(18) Uani 0.5 1 d P C 1
H56A H 0.3574 0.8045 0.7646 0.072 Uiso 0.5 1 calc PR C 1
H56B H 0.3304 0.7575 0.8214 0.072 Uiso 0.5 1 calc PR C 1
C57A C 0.4132(16) 0.7053(17) 0.7504(13) 0.0602(18) Uani 0.5 1 d P C 1
H57A H 0.4313 0.7039 0.6999 0.072 Uiso 0.5 1 calc PR C 1
H57B H 0.3903 0.6391 0.7408 0.072 Uiso 0.5 1 calc PR C 1
C58A C 0.5047(7) 0.7609(8) 0.8203(6) 0.0602(18) Uani 0.5 1 d P C 1
H58A H 0.5567 0.7311 0.8065 0.09 Uiso 0.5 1 calc PR C 1
H58B H 0.4879 0.7613 0.8703 0.09 Uiso 0.5 1 calc PR C 1
H58C H 0.5289 0.8263 0.8294 0.09 Uiso 0.5 1 calc PR C 1
C55B C 0.2334(7) 0.6934(8) 0.7137(6) 0.0602(18) Uani 0.5 1 d P C 2
H55C H 0.2323 0.7592 0.7328 0.072 Uiso 0.5 1 calc PR C 2
H55D H 0.1703 0.6572 0.719 0.072 Uiso 0.5 1 calc PR C 2
C56B C 0.3091(14) 0.6964(17) 0.7665(12) 0.0602(18) Uani 0.5 1 d P C 2
H56C H 0.3063 0.6307 0.7528 0.072 Uiso 0.5 1 calc PR C 2
H56D H 0.2995 0.7277 0.823 0.072 Uiso 0.5 1 calc PR C 2
C57B C 0.4141(16) 0.7507(16) 0.7636(13) 0.0602(18) Uani 0.5 1 d P C 2
H57C H 0.4221 0.7183 0.7067 0.072 Uiso 0.5 1 calc PR C 2
H57D H 0.4144 0.8153 0.7752 0.072 Uiso 0.5 1 calc PR C 2
C58B C 0.5047(7) 0.7609(8) 0.8203(6) 0.0602(18) Uani 0.5 1 d P C 2
H58D H 0.5648 0.7965 0.812 0.09 Uiso 0.5 1 calc PR C 2
H58E H 0.5081 0.6978 0.8083 0.09 Uiso 0.5 1 calc PR C 2
H58F H 0.4999 0.795 0.8774 0.09 Uiso 0.5 1 calc PR C 2
P12 P 0.13415(12) 0.41910(12) 0.74240(11) 0.0181(4) Uani 1 1 d . . .
O61 O 0.1047(3) 0.4647(3) 0.6928(3) 0.0176(9) Uani 1 1 d . . .
O62 O 0.1282(3) 0.4578(3) 0.8294(3) 0.0252(11) Uani 1 1 d . . .
C63 C 0.0544(5) 0.2964(5) 0.6860(4) 0.0225(15) Uani 1 1 d . . .
H63A H 0.0935 0.2551 0.6876 0.027 Uiso 1 1 calc R . .
H63B H 0.0001 0.2878 0.7141 0.027 Uiso 1 1 calc R . .
O64 O 0.2453(3) 0.4207(3) 0.7349(3) 0.0231(10) Uani 1 1 d . . .
C65 C 0.3019(5) 0.3928(6) 0.7838(5) 0.0305(17) Uani 1 1 d . . .
H65A H 0.2632 0.3301 0.7764 0.037 Uiso 1 1 calc R . .
H65B H 0.3161 0.4396 0.8426 0.037 Uiso 1 1 calc R . .
C66 C 0.3978(5) 0.3881(6) 0.7571(5) 0.0354(19) Uani 1 1 d . . .
H66A H 0.4425 0.3826 0.7975 0.043 Uiso 1 1 calc R . .
H66B H 0.4307 0.448 0.7565 0.043 Uiso 1 1 calc R . .
C67 C 0.3832(6) 0.3052(7) 0.6727(6) 0.049(2) Uani 1 1 d . . .
H67A H 0.3478 0.3156 0.6307 0.059 Uiso 1 1 calc R . .
H67B H 0.3416 0.2461 0.6702 0.059 Uiso 1 1 calc R . .
C68 C 0.4838(7) 0.2941(8) 0.6535(7) 0.065(3) Uani 1 1 d . . .
H68A H 0.4722 0.2399 0.5991 0.097 Uiso 1 1 calc R . .
H68B H 0.5187 0.2834 0.6948 0.097 Uiso 1 1 calc R . .
H68C H 0.5243 0.352 0.6545 0.097 Uiso 1 1 calc R . .
P13 P -0.19852(13) 0.42786(14) 0.70038(11) 0.0253(4) Uani 1 1 d . D .
O71 O -0.0956(3) 0.4657(3) 0.6894(3) 0.0221(10) Uani 1 1 d . . .
O72 O -0.2056(4) 0.4052(4) 0.7689(3) 0.0404(14) Uani 1 1 d . . .
C73 C -0.2618(5) 0.3272(5) 0.6018(4) 0.0261(11) Uani 1 1 d . . .
H73A H -0.3148 0.2816 0.6089 0.031 Uiso 1 1 calc R . .
H73B H -0.2934 0.3484 0.5666 0.031 Uiso 1 1 calc R . .
O74 O -0.2570(3) 0.5023(4) 0.7124(3) 0.0306(12) Uani 1 1 d . . .
C75A C -0.2558(7) 0.5485(8) 0.6633(6) 0.0549(14) Uani 0.5 1 d P D 1
H75A H -0.2159 0.5261 0.6224 0.066 Uiso 0.5 1 calc PR D 1
H75B H -0.2251 0.6179 0.6982 0.066 Uiso 0.5 1 calc PR D 1
C76A C -0.3604(7) 0.5265(8) 0.6206(6) 0.0549(14) Uani 0.5 1 d P D 1
H76A H -0.3578 0.5598 0.5872 0.066 Uiso 0.5 1 calc PR D 1
H76B H -0.3865 0.4576 0.5821 0.066 Uiso 0.5 1 calc PR D 1
C77A C -0.4315(6) 0.5506(7) 0.6704(6) 0.0549(14) Uani 0.5 1 d PD D 1
H77A H -0.4153 0.6202 0.7038 0.066 Uiso 0.5 1 calc PR D 1
H77B H -0.4356 0.5212 0.7068 0.066 Uiso 0.5 1 calc PR D 1
C78A C -0.5305(11) 0.5065(17) 0.6023(11) 0.0549(14) Uani 0.5 1 d PD D 1
H78A H -0.5861 0.5169 0.6284 0.082 Uiso 0.5 1 calc PR D 1
H78B H -0.5428 0.4382 0.5689 0.082 Uiso 0.5 1 calc PR D 1
H78C H -0.5239 0.537 0.5673 0.082 Uiso 0.5 1 calc PR D 1
C75B C -0.2558(7) 0.5485(8) 0.6633(6) 0.0549(14) Uani 0.5 1 d P D 2
H75C H -0.2159 0.5261 0.6224 0.066 Uiso 0.5 1 calc PR D 2
H75D H -0.2251 0.6179 0.6982 0.066 Uiso 0.5 1 calc PR D 2
C76B C -0.3604(7) 0.5265(8) 0.6206(6) 0.0549(14) Uani 0.5 1 d P D 2
H76C H -0.3578 0.5598 0.5872 0.066 Uiso 0.5 1 calc PR D 2
H76D H -0.3865 0.4576 0.5821 0.066 Uiso 0.5 1 calc PR D 2
C77B C -0.4315(6) 0.5506(7) 0.6704(6) 0.0549(14) Uani 0.5 1 d PD D 2
H77C H -0.4112 0.6208 0.7015 0.066 Uiso 0.5 1 calc PR D 2
H77D H -0.4241 0.5278 0.7111 0.066 Uiso 0.5 1 calc PR D 2
C78B C -0.5422(10) 0.5153(17) 0.6309(12) 0.0549(14) Uani 0.5 1 d PD D 2
H78D H -0.5792 0.5371 0.6735 0.082 Uiso 0.5 1 calc PR D 2
H78E H -0.5654 0.4458 0.6007 0.082 Uiso 0.5 1 calc PR D 2
H78F H -0.553 0.5404 0.5929 0.082 Uiso 0.5 1 calc PR D 2
N81 N -0.0763(4) 0.2670(4) 0.4456(3) 0.0203(12) Uani 1 1 d . . .
C82 C -0.1654(5) 0.1989(5) 0.4187(4) 0.0245(15) Uani 1 1 d . . .
C83 C -0.1889(6) 0.1176(5) 0.3455(5) 0.0324(18) Uani 1 1 d . . .
H83 H -0.2512 0.0697 0.329 0.039 Uiso 1 1 calc R . .
C84 C -0.1221(6) 0.1050(5) 0.2954(5) 0.0333(18) Uani 1 1 d . . .
H84 H -0.1381 0.0495 0.2438 0.04 Uiso 1 1 calc R . .
C85 C -0.0313(6) 0.1755(5) 0.3226(4) 0.0284(17) Uani 1 1 d . . .
H85 H 0.0169 0.1689 0.2902 0.034 Uiso 1 1 calc R . .
C86 C -0.0118(5) 0.2546(5) 0.3964(4) 0.0200(14) Uani 1 1 d . . .
C87 C 0.0858(5) 0.3344(5) 0.4307(4) 0.0219(14) Uani 1 1 d . . .
H87A H 0.1368 0.3107 0.4031 0.026 Uiso 1 1 calc R . .
H87B H 0.078 0.3858 0.4192 0.026 Uiso 1 1 calc R . .
N88 N 0.1195(4) 0.3729(4) 0.5205(3) 0.0171(11) Uani 1 1 d . . .
C89 C 0.1580(5) 0.3085(5) 0.5419(4) 0.0213(15) Uani 1 1 d . . .
H89A H 0.2047 0.3466 0.5964 0.026 Uiso 1 1 calc R . .
H89B H 0.1959 0.279 0.5015 0.026 Uiso 1 1 calc R . .
C90 C 0.0769(5) 0.2293(5) 0.5441(4) 0.0244(15) Uani 1 1 d . . .
H90A H 0.0367 0.185 0.4877 0.029 Uiso 1 1 calc R . .
H90B H 0.1091 0.1931 0.5631 0.029 Uiso 1 1 calc R . .
N91 N 0.0095(4) 0.2645(4) 0.5983(3) 0.0188(12) Uani 1 1 d . . .
C92 C -0.0852(5) 0.1830(5) 0.5734(5) 0.0283(17) Uani 1 1 d . . .
H92A H -0.0749 0.1432 0.5988 0.034 Uiso 1 1 calc R . .
H92B H -0.1028 0.1427 0.5131 0.034 Uiso 1 1 calc R . .
C93 C -0.1695(5) 0.2219(5) 0.6012(5) 0.0257(16) Uani 1 1 d . . .
H93A H -0.2301 0.1685 0.5875 0.031 Uiso 1 1 calc R . .
H93B H -0.1512 0.2624 0.6614 0.031 Uiso 1 1 calc R . .
N94 N -0.1913(4) 0.2790(4) 0.5612(3) 0.0215(12) Uani 1 1 d . . .
C95 C -0.2376(5) 0.2175(5) 0.4724(4) 0.0261(11) Uani 1 1 d . . .
H95A H -0.2802 0.2477 0.4547 0.031 Uiso 1 1 calc R . .
H95B H -0.281 0.156 0.4643 0.031 Uiso 1 1 calc R . .
OW1 O -0.1988(4) -0.0611(4) 0.5002(3) 0.0378(14) Uani 1 1 d D . .
HW1A H -0.155(6) -0.021(6) 0.553(3) 0.057 Uiso 1 1 d D . .
HW1B H -0.157(6) -0.044(6) 0.468(5) 0.057 Uiso 1 1 d D . .
OW2 O 0.1786(4) 0.5557(5) 1.0054(3) 0.0447(15) Uani 1 1 d D . .
HW2A H 0.119(4) 0.530(7) 1.018(6) 0.067 Uiso 1 1 d D . .
HW2B H 0.166(7) 0.524(7) 0.9469(13) 0.067 Uiso 1 1 d D . .
OW3 O -0.0460(4) 0.4827(4) 0.8985(3) 0.0371(13) Uani 1 1 d D . .
HW3A H -0.095(5) 0.457(6) 0.849(3) 0.056 Uiso 1 1 d D . .
HW3B H 0.003(5) 0.464(6) 0.870(5) 0.056 Uiso 1 1 d D . .
OW4 O 0.3894(4) 0.0737(5) 0.7036(4) 0.0474(15) Uani 1 1 d D . .
HW4A H 0.350(6) 0.110(6) 0.733(5) 0.071 Uiso 1 1 d D . .
HW4B H 0.404(7) 0.070(7) 0.653(3) 0.071 Uiso 1 1 d D . .
OW5 O 0.5820(4) 0.1123(4) 0.5791(4) 0.0467(16) Uani 1 1 d D . .
HW5A H 0.516(3) 0.099(7) 0.552(6) 0.07 Uiso 1 1 d D . .
HW5B H 0.617(6) 0.141(7) 0.635(2) 0.07 Uiso 1 1 d D . .
OW6 O 0.1042(4) 0.0667(5) 0.6235(4) 0.0525(17) Uani 1 1 d D . .
HW6A H 0.042(4) 0.070(7) 0.637(6) 0.079 Uiso 1 1 d D . .
HW6B H 0.155(6) 0.092(7) 0.672(4) 0.079 Uiso 1 1 d D . .
OW7 O 0.3720(4) 0.0330(4) 0.5421(4) 0.0475(15) Uani 1 1 d D . .
HW7A H 0.366(7) -0.022(4) 0.492(3) 0.071 Uiso 1 1 d D . .
HW7B H 0.314(4) 0.048(7) 0.532(6) 0.071 Uiso 1 1 d D . .
OW8 O 0.5984(6) 0.1526(7) 0.7505(6) 0.098(3) Uani 1 1 d . . .
OW9 O -0.3351(6) 0.3572(9) 0.8563(5) 0.146(5) Uani 1 1 d . . .
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 0 '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 0.006 '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'
Lu Lu -0.472 5.8584 '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
O1 Lu1 O11 97.56(17) . .
O1 Lu1 O21 79.34(17) . .
O11 Lu1 O21 77.52(15) . .
O1 Lu1 O12 83.39(17) . 2_557
O11 Lu1 O12 78.22(15) . 2_557
O21 Lu1 O12 147.92(16) . 2_557
O1 Lu1 N31 137.94(18) . .
O11 Lu1 N31 112.30(17) . .
O21 Lu1 N31 134.25(17) . .
O12 Lu1 N31 74.97(17) 2_557 .
O1 Lu1 N44 153.73(17) . .
O11 Lu1 N44 72.85(16) . .
O21 Lu1 N44 74.74(17) . .
O12 Lu1 N44 117.13(16) 2_557 .
N31 Lu1 N44 66.97(18) . .
O1 Lu1 N38 72.07(18) . .
O11 Lu1 N38 152.12(16) . .
O21 Lu1 N38 123.71(16) . .
O12 Lu1 N38 74.95(16) 2_557 .
N31 Lu1 N38 67.71(18) . .
N44 Lu1 N38 126.90(18) . .
O1 Lu1 N41 104.91(18) . .
O11 Lu1 N41 137.44(17) . .
O21 Lu1 N41 71.90(17) . .
O12 Lu1 N41 139.26(17) 2_557 .
N31 Lu1 N41 72.69(18) . .
N44 Lu1 N41 71.05(17) . .
N38 Lu1 N41 70.28(17) . .
O2 P1 O1 117.5(3) . .
O2 P1 O4 106.0(3) . .
O1 P1 O4 109.9(3) . .
O2 P1 C3 113.7(3) . .
O1 P1 C3 104.2(3) . .
O4 P1 C3 104.9(3) . .
P1 O1 Lu1 129.9(3) . .
N38 C3 P1 110.0(4) . .
N38 C3 H3A 109.7 . .
P1 C3 H3A 109.7 . .
N38 C3 H3B 109.7 . .
P1 C3 H3B 109.7 . .
H3A C3 H3B 108.2 . .
C5A O4 P1 127.3(6) . .
O4 C5A C6A 113.1(15) . .
O4 C5A H5A1 109 . .
C6A C5A H5A1 109 . .
O4 C5A H5A2 109 . .
C6A C5A H5A2 109 . .
H5A1 C5A H5A2 107.8 . .
C7A C6A C5A 119(2) . .
C7A C6A H6A1 107.5 . .
C5A C6A H6A1 107.5 . .
C7A C6A H6A2 107.5 . .
C5A C6A H6A2 107.5 . .
H6A1 C6A H6A2 107 . .
C8A C7A C6A 119(3) . .
C8A C7A H7A1 107.7 . .
C6A C7A H7A1 107.7 . .
C8A C7A H7A2 107.7 . .
C6A C7A H7A2 107.7 . .
H7A1 C7A H7A2 107.1 . .
C7A C8A H8A1 109.5 . .
C7A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C7B C6B H6B1 109.7 . .
C7B C6B H6B2 109.7 . .
H6B1 C6B H6B2 108.2 . .
C8B C7B C6B 118(2) . .
C8B C7B H7B1 107.8 . .
C6B C7B H7B1 107.8 . .
C8B C7B H7B2 107.8 . .
C6B C7B H7B2 107.8 . .
H7B1 C7B H7B2 107.1 . .
C7B C8B H8B1 109.5 . .
C7B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C7B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
O11 P2 O12 117.1(3) . .
O11 P2 O14 112.2(3) . .
O12 P2 O14 105.5(3) . .
O11 P2 C13 105.6(3) . .
O12 P2 C13 111.3(3) . .
O14 P2 C13 104.7(3) . .
P2 O11 Lu1 127.2(3) . .
P2 O12 Lu1 130.5(3) . 2_557
N44 C13 P2 110.4(4) . .
N44 C13 H13A 109.6 . .
P2 C13 H13A 109.6 . .
N44 C13 H13B 109.6 . .
P2 C13 H13B 109.6 . .
H13A C13 H13B 108.1 . .
C15 O14 P2 119.2(4) . .
O14 C15 C16 110.0(6) . .
O14 C15 H15A 109.7 . .
C16 C15 H15A 109.7 . .
O14 C15 H15B 109.7 . .
C16 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
C15 C16 C17 111.4(6) . .
C15 C16 H16A 109.3 . .
C17 C16 H16A 109.3 . .
C15 C16 H16B 109.3 . .
C17 C16 H16B 109.3 . .
H16A C16 H16B 108 . .
C18 C17 C16 111.3(7) . .
C18 C17 H17A 109.4 . .
C16 C17 H17A 109.4 . .
C18 C17 H17B 109.4 . .
C16 C17 H17B 109.4 . .
H17A C17 H17B 108 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O22 P3 O21 120.4(3) . .
O22 P3 O24 109.1(3) . .
O21 P3 O24 104.4(3) . .
O22 P3 C23 108.9(3) . .
O21 P3 C23 104.5(3) . .
O24 P3 C23 109.0(3) . .
P3 O21 Lu1 129.0(3) . .
N41 C23 P3 115.2(5) . .
N41 C23 H23A 108.5 . .
P3 C23 H23A 108.5 . .
N41 C23 H23B 108.5 . .
P3 C23 H23B 108.5 . .
H23A C23 H23B 107.5 . .
C25A O24 P3 120.9(6) . .
O24 C25A C26A 105.5(13) . .
O24 C25A H25A 110.6 . .
C26A C25A H25A 110.6 . .
O24 C25A H25B 110.6 . .
C26A C25A H25B 110.6 . .
H25A C25A H25B 108.8 . .
C27A C26A C25A 122(3) . .
C27A C26A H26A 106.7 . .
C25A C26A H26A 106.7 . .
C27A C26A H26B 106.7 . .
C25A C26A H26B 106.7 . .
H26A C26A H26B 106.6 . .
C26A C27A C28A 109(2) . .
C26A C27A H27A 109.9 . .
C28A C27A H27A 109.9 . .
C26A C27A H27B 109.9 . .
C28A C27A H27B 109.9 . .
H27A C27A H27B 108.3 . .
C27A C28A H28A 109.5 . .
C27A C28A H28B 109.5 . .
H28A C28A H28B 109.5 . .
C27A C28A H28C 109.5 . .
H28A C28A H28C 109.5 . .
H28B C28A H28C 109.5 . .
C27B C26B H26C 108.4 . .
C27B C26B H26D 108.4 . .
H26C C26B H26D 107.5 . .
C26B C27B H27C 108.5 . .
C26B C27B H27D 108.5 . .
H27C C27B H27D 107.5 . .
C36 N31 C32 118.4(6) . .
C36 N31 Lu1 121.3(5) . .
C32 N31 Lu1 119.8(4) . .
N31 C32 C33 122.6(7) . .
N31 C32 C45 115.2(6) . .
C33 C32 C45 122.2(7) . .
C34 C33 C32 118.3(7) . .
C34 C33 H33 120.8 . .
C32 C33 H33 120.8 . .
C35 C34 C33 119.4(7) . .
C35 C34 H34 120.3 . .
C33 C34 H34 120.3 . .
C34 C35 C36 120.5(7) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
N31 C36 C35 120.7(7) . .
N31 C36 C37 117.3(6) . .
C35 C36 C37 121.9(7) . .
C36 C37 N38 114.2(6) . .
C36 C37 H37A 108.7 . .
N38 C37 H37A 108.7 . .
C36 C37 H37B 108.7 . .
N38 C37 H37B 108.7 . .
H37A C37 H37B 107.6 . .
C3 N38 C37 109.4(5) . .
C3 N38 C39 110.0(5) . .
C37 N38 C39 109.7(5) . .
C3 N38 Lu1 109.9(4) . .
C37 N38 Lu1 110.1(4) . .
C39 N38 Lu1 107.7(4) . .
C40 C39 N38 113.5(6) . .
C40 C39 H39A 108.9 . .
N38 C39 H39A 108.9 . .
C40 C39 H39B 108.9 . .
N38 C39 H39B 108.9 . .
H39A C39 H39B 107.7 . .
C39 C40 N41 111.9(6) . .
C39 C40 H40A 109.2 . .
N41 C40 H40A 109.2 . .
C39 C40 H40B 109.2 . .
N41 C40 H40B 109.2 . .
H40A C40 H40B 107.9 . .
C42 N41 C23 111.4(5) . .
C42 N41 C40 108.6(5) . .
C23 N41 C40 106.8(5) . .
C42 N41 Lu1 110.1(4) . .
C23 N41 Lu1 109.0(4) . .
C40 N41 Lu1 110.9(4) . .
N41 C42 C43 113.8(6) . .
N41 C42 H42A 108.8 . .
C43 C42 H42A 108.8 . .
N41 C42 H42B 108.8 . .
C43 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
N44 C43 C42 114.7(6) . .
N44 C43 H43A 108.6 . .
C42 C43 H43A 108.6 . .
N44 C43 H43B 108.6 . .
C42 C43 H43B 108.6 . .
H43A C43 H43B 107.6 . .
C13 N44 C45 108.6(5) . .
C13 N44 C43 109.1(5) . .
C45 N44 C43 111.8(5) . .
C13 N44 Lu1 110.0(4) . .
C45 N44 Lu1 106.4(4) . .
C43 N44 Lu1 110.9(4) . .
N44 C45 C32 111.1(6) . .
N44 C45 H45A 109.4 . .
C32 C45 H45A 109.4 . .
N44 C45 H45B 109.4 . .
C32 C45 H45B 109.4 . .
H45A C45 H45B 108 . .
O71 Lu2 O51 96.97(16) . .
O71 Lu2 O61 79.27(16) . .
O51 Lu2 O61 77.51(14) . .
O71 Lu2 O52 83.61(16) . 2_566
O51 Lu2 O52 76.15(14) . 2_566
O61 Lu2 O52 146.41(15) . 2_566
O71 Lu2 N81 138.38(17) . .
O51 Lu2 N81 112.47(16) . .
O61 Lu2 N81 133.99(16) . .
O52 Lu2 N81 76.13(16) 2_566 .
O71 Lu2 N94 72.38(17) . .
O51 Lu2 N94 150.09(15) . .
O61 Lu2 N94 125.48(16) . .
O52 Lu2 N94 74.94(15) 2_566 .
N81 Lu2 N94 67.44(18) . .
O71 Lu2 N88 153.92(17) . .
O51 Lu2 N88 73.93(15) . .
O61 Lu2 N88 74.93(16) . .
O52 Lu2 N88 116.53(15) 2_566 .
N81 Lu2 N88 66.22(17) . .
N94 Lu2 N88 126.78(17) . .
O71 Lu2 N91 103.69(17) . .
O51 Lu2 N91 138.84(15) . .
O61 Lu2 N91 72.01(16) . .
O52 Lu2 N91 140.69(16) 2_566 .
N81 Lu2 N91 73.22(17) . .
N94 Lu2 N91 70.94(16) . .
N88 Lu2 N91 71.92(16) . .
O52 P11 O51 117.4(2) . .
O52 P11 O54 105.8(2) . .
O51 P11 O54 111.6(3) . .
O52 P11 C53 111.4(3) . .
O51 P11 C53 105.8(3) . .
O54 P11 C53 104.1(3) . .
P11 O51 Lu2 125.7(2) . .
P11 O52 Lu2 131.6(2) . 2_566
N88 C53 P11 110.6(4) . .
N88 C53 H53A 109.5 . .
P11 C53 H53A 109.5 . .
N88 C53 H53B 109.5 . .
P11 C53 H53B 109.5 . .
H53A C53 H53B 108.1 . .
C55A O54 P11 122.3(5) . .
O54 C55A C56A 110.9(11) . .
O54 C55A H55A 109.5 . .
C56A C55A H55A 109.5 . .
O54 C55A H55B 109.5 . .
C56A C55A H55B 109.5 . .
H55A C55A H55B 108.1 . .
C57A C56A C55A 124.0(19) . .
C57A C56A H56A 106.3 . .
C55A C56A H56A 106.3 . .
C57A C56A H56B 106.3 . .
C55A C56A H56B 106.3 . .
H56A C56A H56B 106.4 . .
C56A C57A C58A 113.4(17) . .
C56A C57A H57A 108.9 . .
C58A C57A H57A 108.9 . .
C56A C57A H57B 108.9 . .
C58A C57A H57B 108.9 . .
H57A C57A H57B 107.7 . .
C57A C58A H58A 109.5 . .
C57A C58A H58B 109.5 . .
H58A C58A H58B 109.5 . .
C57A C58A H58C 109.5 . .
H58A C58A H58C 109.5 . .
H58B C58A H58C 109.5 . .
C57B C56B H56C 109 . .
C57B C56B H56D 109 . .
H56C C56B H56D 107.8 . .
C56B C57B H57C 107.7 . .
C56B C57B H57D 107.7 . .
H57C C57B H57D 107.1 . .
O62 P12 O61 119.9(3) . .
O62 P12 O64 110.0(3) . .
O61 P12 O64 104.9(2) . .
O62 P12 C63 109.1(3) . .
O61 P12 C63 104.4(3) . .
O64 P12 C63 107.8(3) . .
P12 O61 Lu2 128.1(2) . .
N91 C63 P12 114.6(4) . .
N91 C63 H63A 108.6 . .
P12 C63 H63A 108.6 . .
N91 C63 H63B 108.6 . .
P12 C63 H63B 108.6 . .
H63A C63 H63B 107.6 . .
C65 O64 P12 119.8(4) . .
O64 C65 C66 108.9(6) . .
O64 C65 H65A 109.9 . .
C66 C65 H65A 109.9 . .
O64 C65 H65B 109.9 . .
C66 C65 H65B 109.9 . .
H65A C65 H65B 108.3 . .
C65 C66 C67 113.1(7) . .
C65 C66 H66A 109 . .
C67 C66 H66A 109 . .
C65 C66 H66B 109 . .
C67 C66 H66B 109 . .
H66A C66 H66B 107.8 . .
C66 C67 C68 111.1(8) . .
C66 C67 H67A 109.4 . .
C68 C67 H67A 109.4 . .
C66 C67 H67B 109.4 . .
C68 C67 H67B 109.4 . .
H67A C67 H67B 108 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
O72 P13 O71 117.8(3) . .
O72 P13 O74 106.8(3) . .
O71 P13 O74 109.6(3) . .
O72 P13 C73 112.8(3) . .
O71 P13 C73 104.2(3) . .
O74 P13 C73 105.1(3) . .
P13 O71 Lu2 129.3(3) . .
N94 C73 P13 110.9(5) . .
N94 C73 H73A 109.5 . .
P13 C73 H73A 109.5 . .
N94 C73 H73B 109.5 . .
P13 C73 H73B 109.5 . .
H73A C73 H73B 108 . .
C75A O74 P13 122.3(5) . .
O74 C75A C76A 109.2(7) . .
O74 C75A H75A 109.8 . .
C76A C75A H75A 109.8 . .
O74 C75A H75B 109.8 . .
C76A C75A H75B 109.8 . .
H75A C75A H75B 108.3 . .
C77A C76A C75A 118.1(9) . .
C77A C76A H76A 107.8 . .
C75A C76A H76A 107.8 . .
C77A C76A H76B 107.8 . .
C75A C76A H76B 107.8 . .
H76A C76A H76B 107.1 . .
C76A C77A C78A 101.1(10) . .
C76A C77A H77A 111.6 . .
C78A C77A H77A 111.6 . .
C76A C77A H77B 111.6 . .
C78A C77A H77B 111.6 . .
H77A C77A H77B 109.4 . .
C77A C78A H78A 109.5 . .
C77A C78A H78B 109.5 . .
H78A C78A H78B 109.5 . .
C77A C78A H78C 109.5 . .
H78A C78A H78C 109.5 . .
H78B C78A H78C 109.5 . .
H78D C78B H78E 109.5 . .
H78D C78B H78F 109.5 . .
H78E C78B H78F 109.5 . .
C86 N81 C82 117.9(6) . .
C86 N81 Lu2 120.8(4) . .
C82 N81 Lu2 121.1(4) . .
N81 C82 C83 121.7(7) . .
N81 C82 C95 116.6(6) . .
C83 C82 C95 121.7(6) . .
C82 C83 C84 120.1(7) . .
C82 C83 H83 119.9 . .
C84 C83 H83 119.9 . .
C83 C84 C85 118.1(7) . .
C83 C84 H84 121 . .
C85 C84 H84 121 . .
C86 C85 C84 119.1(7) . .
C86 C85 H85 120.5 . .
C84 C85 H85 120.5 . .
N81 C86 C85 123.1(6) . .
N81 C86 C87 114.6(6) . .
C85 C86 C87 122.3(6) . .
N88 C87 C86 111.4(5) . .
N88 C87 H87A 109.3 . .
C86 C87 H87A 109.3 . .
N88 C87 H87B 109.3 . .
C86 C87 H87B 109.3 . .
H87A C87 H87B 108 . .
C87 N88 C89 112.8(5) . .
C87 N88 C53 108.2(5) . .
C89 N88 C53 108.3(5) . .
C87 N88 Lu2 108.0(4) . .
C89 N88 Lu2 110.3(4) . .
C53 N88 Lu2 109.1(3) . .
N88 C89 C90 114.1(5) . .
N88 C89 H89A 108.7 . .
C90 C89 H89A 108.7 . .
N88 C89 H89B 108.7 . .
C90 C89 H89B 108.7 . .
H89A C89 H89B 107.6 . .
N91 C90 C89 113.9(5) . .
N91 C90 H90A 108.8 . .
C89 C90 H90A 108.8 . .
N91 C90 H90B 108.8 . .
C89 C90 H90B 108.8 . .
H90A C90 H90B 107.7 . .
C90 N91 C63 111.3(5) . .
C90 N91 C92 108.5(5) . .
C63 N91 C92 106.6(5) . .
C90 N91 Lu2 109.6(4) . .
C63 N91 Lu2 109.5(4) . .
C92 N91 Lu2 111.2(4) . .
N91 C92 C93 109.7(5) . .
N91 C92 H92A 109.7 . .
C93 C92 H92A 109.7 . .
N91 C92 H92B 109.7 . .
C93 C92 H92B 109.7 . .
H92A C92 H92B 108.2 . .
N94 C93 C92 111.8(6) . .
N94 C93 H93A 109.3 . .
C92 C93 H93A 109.3 . .
N94 C93 H93B 109.3 . .
C92 C93 H93B 109.3 . .
H93A C93 H93B 107.9 . .
C95 N94 C73 108.9(5) . .
C95 N94 C93 111.3(5) . .
C73 N94 C93 108.0(5) . .
C95 N94 Lu2 111.6(4) . .
C73 N94 Lu2 109.7(4) . .
C93 N94 Lu2 107.2(4) . .
N94 C95 C82 114.6(5) . .
N94 C95 H95A 108.6 . .
C82 C95 H95A 108.6 . .
N94 C95 H95B 108.6 . .
C82 C95 H95B 108.6 . .
H95A C95 H95B 107.6 . .
HW1A OW1 HW1B 99(8) . .
HW2A OW2 HW2B 105(8) . .
HW3A OW3 HW3B 92(7) . .
HW4A OW4 HW4B 124(9) . .
HW5A OW5 HW5B 135(9) . .
HW6A OW6 HW6B 110(9) . .
HW7A OW7 HW7B 103(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 O1 2.199(5) .
Lu1 O11 2.256(4) .
Lu1 O21 2.271(4) .
Lu1 O12 2.292(4) 2_557
Lu1 N31 2.450(5) .
Lu1 N44 2.570(6) .
Lu1 N38 2.583(5) .
Lu1 N41 2.602(5) .
P1 O2 1.487(5) .
P1 O1 1.508(5) .
P1 O4 1.587(5) .
P1 C3 1.814(7) .
C3 N38 1.482(9) .
C3 H3A 0.99 .
C3 H3B 0.99 .
O4 C5A 1.397(11) .
C5A C6A 1.49(3) .
C5A H5A1 0.99 .
C5A H5A2 0.99 .
C6A C7A 1.37(4) .
C6A H6A1 0.99 .
C6A H6A2 0.99 .
C7A C8A 1.36(3) .
C7A H7A1 0.99 .
C7A H7A2 0.99 .
C8A H8A1 0.98 .
C8A H8A2 0.98 .
C8A H8A3 0.98 .
C6B C7B 1.67(4) .
C6B H6B1 0.99 .
C6B H6B2 0.99 .
C7B C8B 1.46(3) .
C7B H7B1 0.99 .
C7B H7B2 0.99 .
C8B H8B1 0.98 .
C8B H8B2 0.98 .
C8B H8B3 0.98 .
P2 O11 1.501(5) .
P2 O12 1.501(5) .
P2 O14 1.582(5) .
P2 C13 1.816(7) .
O12 Lu1 2.292(4) 2_557
C13 N44 1.487(8) .
C13 H13A 0.99 .
C13 H13B 0.99 .
O14 C15 1.471(8) .
C15 C16 1.501(10) .
C15 H15A 0.99 .
C15 H15B 0.99 .
C16 C17 1.560(10) .
C16 H16A 0.99 .
C16 H16B 0.99 .
C17 C18 1.505(12) .
C17 H17A 0.99 .
C17 H17B 0.99 .
C18 H18A 0.98 .
C18 H18B 0.98 .
C18 H18C 0.98 .
P3 O22 1.483(5) .
P3 O21 1.499(4) .
P3 O24 1.591(5) .
P3 C23 1.823(8) .
C23 N41 1.493(9) .
C23 H23A 0.99 .
C23 H23B 0.99 .
O24 C25A 1.459(11) .
C25A C26A 1.56(3) .
C25A H25A 0.99 .
C25A H25B 0.99 .
C26A C27A 1.35(4) .
C26A H26A 0.99 .
C26A H26B 0.99 .
C27A C28A 1.44(3) .
C27A H27A 0.99 .
C27A H27B 0.99 .
C28A H28A 0.98 .
C28A H28B 0.98 .
C28A H28C 0.98 .
C26B C27B 1.45(4) .
C26B H26C 0.99 .
C26B H26D 0.99 .
C27B H27C 0.99 .
C27B H27D 0.99 .
N31 C36 1.340(9) .
N31 C32 1.357(9) .
C32 C33 1.392(10) .
C32 C45 1.501(10) .
C33 C34 1.376(11) .
C33 H33 0.95 .
C34 C35 1.356(11) .
C34 H34 0.95 .
C35 C36 1.403(10) .
C35 H35 0.95 .
C36 C37 1.490(10) .
C37 N38 1.493(9) .
C37 H37A 0.99 .
C37 H37B 0.99 .
N38 C39 1.499(8) .
C39 C40 1.492(10) .
C39 H39A 0.99 .
C39 H39B 0.99 .
C40 N41 1.501(9) .
C40 H40A 0.99 .
C40 H40B 0.99 .
N41 C42 1.480(9) .
C42 C43 1.526(10) .
C42 H42A 0.99 .
C42 H42B 0.99 .
C43 N44 1.503(8) .
C43 H43A 0.99 .
C43 H43B 0.99 .
N44 C45 1.490(8) .
C45 H45A 0.99 .
C45 H45B 0.99 .
Lu2 O71 2.205(4) .
Lu2 O51 2.260(4) .
Lu2 O61 2.269(4) .
Lu2 O52 2.289(4) 2_566
Lu2 N81 2.474(5) .
Lu2 N94 2.556(5) .
Lu2 N88 2.558(5) .
Lu2 N91 2.571(5) .
P11 O52 1.502(4) .
P11 O51 1.505(4) .
P11 O54 1.590(5) .
P11 C53 1.812(6) .
O52 Lu2 2.289(4) 2_566
C53 N88 1.496(8) .
C53 H53A 0.99 .
C53 H53B 0.99 .
O54 C55A 1.437(10) .
C55A C56A 1.47(2) .
C55A H55A 0.99 .
C55A H55B 0.99 .
C56A C57A 1.39(3) .
C56A H56A 0.99 .
C56A H56B 0.99 .
C57A C58A 1.52(2) .
C57A H57A 0.99 .
C57A H57B 0.99 .
C58A H58A 0.98 .
C58A H58B 0.98 .
C58A H58C 0.98 .
C56B C57B 1.56(3) .
C56B H56C 0.99 .
C56B H56D 0.99 .
C57B H57C 0.99 .
C57B H57D 0.99 .
P12 O62 1.479(5) .
P12 O61 1.513(4) .
P12 O64 1.599(5) .
P12 C63 1.815(7) .
C63 N91 1.497(8) .
C63 H63A 0.99 .
C63 H63B 0.99 .
O64 C65 1.451(8) .
C65 C66 1.507(10) .
C65 H65A 0.99 .
C65 H65B 0.99 .
C66 C67 1.520(13) .
C66 H66A 0.99 .
C66 H66B 0.99 .
C67 C68 1.545(11) .
C67 H67A 0.99 .
C67 H67B 0.99 .
C68 H68A 0.98 .
C68 H68B 0.98 .
C68 H68C 0.98 .
P13 O72 1.484(5) .
P13 O71 1.518(4) .
P13 O74 1.598(5) .
P13 C73 1.801(8) .
C73 N94 1.491(9) .
C73 H73A 0.99 .
C73 H73B 0.99 .
O74 C75A 1.420(10) .
C75A C76A 1.502(13) .
C75A H75A 0.99 .
C75A H75B 0.99 .
C76A C77A 1.449(12) .
C76A H76A 0.99 .
C76A H76B 0.99 .
C77A C78A 1.578(15) .
C77A H77A 0.99 .
C77A H77B 0.99 .
C78A H78A 0.98 .
C78A H78B 0.98 .
C78A H78C 0.98 .
C78B H78D 0.98 .
C78B H78E 0.98 .
C78B H78F 0.98 .
N81 C86 1.346(9) .
N81 C82 1.350(8) .
C82 C83 1.368(10) .
C82 C95 1.493(10) .
C83 C84 1.383(11) .
C83 H83 0.95 .
C84 C85 1.384(10) .
C84 H84 0.95 .
C85 C86 1.364(10) .
C85 H85 0.95 .
C86 C87 1.512(9) .
C87 N88 1.486(8) .
C87 H87A 0.99 .
C87 H87B 0.99 .
N88 C89 1.487(8) .
C89 C90 1.537(9) .
C89 H89A 0.99 .
C89 H89B 0.99 .
C90 N91 1.491(8) .
C90 H90A 0.99 .
C90 H90B 0.99 .
N91 C92 1.517(8) .
C92 C93 1.527(10) .
C92 H92A 0.99 .
C92 H92B 0.99 .
C93 N94 1.500(8) .
C93 H93A 0.99 .
C93 H93B 0.99 .
N94 C95 1.485(9) .
C95 H95A 0.99 .
C95 H95B 0.99 .
OW1 HW1A 0.96(2) .
OW1 HW1B 0.96(2) .
OW2 HW2A 0.95(2) .
OW2 HW2B 0.95(2) .
OW3 HW3A 0.95(2) .
OW3 HW3B 0.96(2) .
OW4 HW4A 0.96(2) .
OW4 HW4B 0.95(2) .
OW5 HW5A 0.95(2) .
OW5 HW5B 0.96(2) .
OW6 HW6A 0.95(2) .
OW6 HW6B 0.95(2) .
OW7 HW7A 0.95(2) .
OW7 HW7B 0.95(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 P1 O1 Lu1 113.3(4) . .
O4 P1 O1 Lu1 -125.4(3) . .
C3 P1 O1 Lu1 -13.5(4) . .
O11 Lu1 O1 P1 148.8(3) . .
O21 Lu1 O1 P1 -135.5(4) . .
O12 Lu1 O1 P1 71.6(4) 2_557 .
N31 Lu1 O1 P1 12.8(5) . .
N44 Lu1 O1 P1 -145.0(3) . .
N38 Lu1 O1 P1 -4.6(3) . .
N41 Lu1 O1 P1 -67.7(4) . .
O2 P1 C3 N38 -93.6(5) . .
O1 P1 C3 N38 35.6(5) . .
O4 P1 C3 N38 151.1(4) . .
O2 P1 O4 C5A -171.4(7) . .
O1 P1 O4 C5A 60.7(8) . .
C3 P1 O4 C5A -50.8(8) . .
P1 O4 C5A C6A 111.6(16) . .
O4 C5A C6A C7A 59(3) . .
C5A C6A C7A C8A -171(3) . .
O12 P2 O11 Lu1 110.3(3) . .
O14 P2 O11 Lu1 -127.6(3) . .
C13 P2 O11 Lu1 -14.1(4) . .
O1 Lu1 O11 P2 150.9(3) . .
O21 Lu1 O11 P2 73.6(3) . .
O12 Lu1 O11 P2 -127.6(3) 2_557 .
N31 Lu1 O11 P2 -59.4(3) . .
N44 Lu1 O11 P2 -4.1(3) . .
N38 Lu1 O11 P2 -143.6(3) . .
N41 Lu1 O11 P2 29.0(4) . .
O11 P2 O12 Lu1 17.0(4) . 2_557
O14 P2 O12 Lu1 -108.5(3) . 2_557
C13 P2 O12 Lu1 138.5(3) . 2_557
O11 P2 C13 N44 36.2(5) . .
O12 P2 C13 N44 -91.8(5) . .
O14 P2 C13 N44 154.7(4) . .
O11 P2 O14 C15 43.7(5) . .
O12 P2 O14 C15 172.2(5) . .
C13 P2 O14 C15 -70.3(5) . .
P2 O14 C15 C16 126.4(5) . .
O14 C15 C16 C17 -170.6(6) . .
C15 C16 C17 C18 -176.2(8) . .
O22 P3 O21 Lu1 -113.3(4) . .
O24 P3 O21 Lu1 123.8(3) . .
C23 P3 O21 Lu1 9.4(4) . .
O1 Lu1 O21 P3 88.9(4) . .
O11 Lu1 O21 P3 -170.8(4) . .
O12 Lu1 O21 P3 147.5(3) 2_557 .
N31 Lu1 O21 P3 -61.7(4) . .
N44 Lu1 O21 P3 -95.4(4) . .
N38 Lu1 O21 P3 29.1(4) . .
N41 Lu1 O21 P3 -20.8(3) . .
O22 P3 C23 N41 149.0(5) . .
O21 P3 C23 N41 19.1(6) . .
O24 P3 C23 N41 -92.0(5) . .
O22 P3 O24 C25A 34.2(9) . .
O21 P3 O24 C25A 164.2(8) . .
C23 P3 O24 C25A -84.6(8) . .
P3 O24 C25A C26A 138.0(15) . .
O24 C25A C26A C27A 57(3) . .
C25A C26A C27A C28A 84(3) . .
O1 Lu1 N31 C36 -12.0(6) . .
O11 Lu1 N31 C36 -143.8(5) . .
O21 Lu1 N31 C36 122.0(5) . .
O12 Lu1 N31 C36 -73.6(5) 2_557 .
N44 Lu1 N31 C36 157.5(5) . .
N38 Lu1 N31 C36 6.0(5) . .
N41 Lu1 N31 C36 81.3(5) . .
O1 Lu1 N31 C32 176.0(4) . .
O11 Lu1 N31 C32 44.2(5) . .
O21 Lu1 N31 C32 -50.0(5) . .
O12 Lu1 N31 C32 114.4(5) 2_557 .
N44 Lu1 N31 C32 -14.5(4) . .
N38 Lu1 N31 C32 -166.0(5) . .
N41 Lu1 N31 C32 -90.8(5) . .
C36 N31 C32 C33 0.2(10) . .
Lu1 N31 C32 C33 172.4(5) . .
C36 N31 C32 C45 -179.8(6) . .
Lu1 N31 C32 C45 -7.6(7) . .
N31 C32 C33 C34 -2.4(10) . .
C45 C32 C33 C34 177.6(6) . .
C32 C33 C34 C35 3.2(10) . .
C33 C34 C35 C36 -1.8(11) . .
C32 N31 C36 C35 1.3(9) . .
Lu1 N31 C36 C35 -170.8(5) . .
C32 N31 C36 C37 -177.4(6) . .
Lu1 N31 C36 C37 10.5(8) . .
C34 C35 C36 N31 -0.5(10) . .
C34 C35 C36 C37 178.1(6) . .
N31 C36 C37 N38 -30.9(8) . .
C35 C36 C37 N38 150.4(6) . .
P1 C3 N38 C37 -161.0(4) . .
P1 C3 N38 C39 78.5(6) . .
P1 C3 N38 Lu1 -40.0(5) . .
C36 C37 N38 C3 154.8(6) . .
C36 C37 N38 C39 -84.5(7) . .
C36 C37 N38 Lu1 33.9(6) . .
O1 Lu1 N38 C3 26.3(4) . .
O11 Lu1 N38 C3 -45.2(6) . .
O21 Lu1 N38 C3 89.6(4) . .
O12 Lu1 N38 C3 -61.5(4) 2_557 .
N31 Lu1 N38 C3 -141.1(4) . .
N44 Lu1 N38 C3 -174.3(4) . .
N41 Lu1 N38 C3 140.1(4) . .
O1 Lu1 N38 C37 146.9(4) . .
O11 Lu1 N38 C37 75.3(6) . .
O21 Lu1 N38 C37 -149.8(4) . .
O12 Lu1 N38 C37 59.1(4) 2_557 .
N31 Lu1 N38 C37 -20.5(4) . .
N44 Lu1 N38 C37 -53.8(5) . .
N41 Lu1 N38 C37 -99.3(4) . .
O1 Lu1 N38 C39 -93.5(4) . .
O11 Lu1 N38 C39 -165.1(4) . .
O21 Lu1 N38 C39 -30.2(5) . .
O12 Lu1 N38 C39 178.7(5) 2_557 .
N31 Lu1 N38 C39 99.1(4) . .
N44 Lu1 N38 C39 65.8(5) . .
N41 Lu1 N38 C39 20.3(4) . .
C3 N38 C39 C40 -168.9(6) . .
C37 N38 C39 C40 70.7(7) . .
Lu1 N38 C39 C40 -49.1(6) . .
N38 C39 C40 N41 59.6(8) . .
P3 C23 N41 C42 88.7(6) . .
P3 C23 N41 C40 -152.9(5) . .
P3 C23 N41 Lu1 -33.0(6) . .
C39 C40 N41 C42 -156.8(6) . .
C39 C40 N41 C23 83.0(7) . .
C39 C40 N41 Lu1 -35.7(7) . .
O1 Lu1 N41 C42 -168.0(4) . .
O11 Lu1 N41 C42 -48.6(5) . .
O21 Lu1 N41 C42 -94.7(4) . .
O12 Lu1 N41 C42 94.7(5) 2_557 .
N31 Lu1 N41 C42 55.8(4) . .
N44 Lu1 N41 C42 -15.1(4) . .
N38 Lu1 N41 C42 127.7(5) . .
O1 Lu1 N41 C23 -45.5(5) . .
O11 Lu1 N41 C23 73.9(5) . .
O21 Lu1 N41 C23 27.8(4) . .
O12 Lu1 N41 C23 -142.8(4) 2_557 .
N31 Lu1 N41 C23 178.3(5) . .
N44 Lu1 N41 C23 107.4(4) . .
N38 Lu1 N41 C23 -109.8(5) . .
O1 Lu1 N41 C40 71.8(5) . .
O11 Lu1 N41 C40 -168.8(4) . .
O21 Lu1 N41 C40 145.0(5) . .
O12 Lu1 N41 C40 -25.5(6) 2_557 .
N31 Lu1 N41 C40 -64.4(4) . .
N44 Lu1 N41 C40 -135.4(5) . .
N38 Lu1 N41 C40 7.5(4) . .
C23 N41 C42 C43 -81.3(7) . .
C40 N41 C42 C43 161.4(6) . .
Lu1 N41 C42 C43 39.8(7) . .
N41 C42 C43 N44 -52.9(8) . .
P2 C13 N44 C45 76.0(6) . .
P2 C13 N44 C43 -161.9(4) . .
P2 C13 N44 Lu1 -40.0(5) . .
C42 C43 N44 C13 156.9(6) . .
C42 C43 N44 C45 -83.0(7) . .
C42 C43 N44 Lu1 35.5(7) . .
O1 Lu1 N44 C13 -45.7(6) . .
O11 Lu1 N44 C13 26.0(4) . .
O21 Lu1 N44 C13 -55.4(4) . .
O12 Lu1 N44 C13 92.5(4) 2_557 .
N31 Lu1 N44 C13 150.2(4) . .
N38 Lu1 N44 C13 -176.3(4) . .
N41 Lu1 N44 C13 -131.1(4) . .
O1 Lu1 N44 C45 -163.2(4) . .
O11 Lu1 N44 C45 -91.5(4) . .
O21 Lu1 N44 C45 -172.8(4) . .
O12 Lu1 N44 C45 -24.9(4) 2_557 .
N31 Lu1 N44 C45 32.8(4) . .
N38 Lu1 N44 C45 66.2(4) . .
N41 Lu1 N44 C45 111.5(4) . .
O1 Lu1 N44 C43 75.1(6) . .
O11 Lu1 N44 C43 146.7(5) . .
O21 Lu1 N44 C43 65.4(4) . .
O12 Lu1 N44 C43 -146.7(4) 2_557 .
N31 Lu1 N44 C43 -89.0(4) . .
N38 Lu1 N44 C43 -55.6(5) . .
N41 Lu1 N44 C43 -10.3(4) . .
C13 N44 C45 C32 -168.0(5) . .
C43 N44 C45 C32 71.5(7) . .
Lu1 N44 C45 C32 -49.6(6) . .
N31 C32 C45 N44 40.4(8) . .
C33 C32 C45 N44 -139.6(6) . .
O52 P11 O51 Lu2 108.2(3) . .
O54 P11 O51 Lu2 -129.5(3) . .
C53 P11 O51 Lu2 -16.8(4) . .
O71 Lu2 O51 P11 152.8(3) . .
O61 Lu2 O51 P11 75.4(3) . .
O52 Lu2 O51 P11 -125.6(3) 2_566 .
N81 Lu2 O51 P11 -57.3(3) . .
N94 Lu2 O51 P11 -140.8(3) . .
N88 Lu2 O51 P11 -2.3(3) . .
N91 Lu2 O51 P11 32.6(4) . .
O51 P11 O52 Lu2 19.6(4) . 2_566
O54 P11 O52 Lu2 -105.6(3) . 2_566
C53 P11 O52 Lu2 141.9(3) . 2_566
O52 P11 C53 N88 -90.1(4) . .
O51 P11 C53 N88 38.5(5) . .
O54 P11 C53 N88 156.3(4) . .
O52 P11 O54 C55A 152.1(6) . .
O51 P11 O54 C55A 23.3(7) . .
C53 P11 O54 C55A -90.4(6) . .
P11 O54 C55A C56A 148.6(12) . .
O54 C55A C56A C57A -46(3) . .
C55A C56A C57A C58A -168.7(18) . .
O62 P12 O61 Lu2 -112.5(3) . .
O64 P12 O61 Lu2 123.3(3) . .
C63 P12 O61 Lu2 10.0(4) . .
O71 Lu2 O61 P12 86.5(3) . .
O51 Lu2 O61 P12 -173.8(3) . .
O52 Lu2 O61 P12 147.2(3) 2_566 .
N81 Lu2 O61 P12 -64.5(4) . .
N94 Lu2 O61 P12 27.4(4) . .
N88 Lu2 O61 P12 -97.3(3) . .
N91 Lu2 O61 P12 -21.8(3) . .
O62 P12 C63 N91 148.6(4) . .
O61 P12 C63 N91 19.3(5) . .
O64 P12 C63 N91 -91.9(5) . .
O62 P12 O64 C65 42.1(6) . .
O61 P12 O64 C65 172.3(5) . .
C63 P12 O64 C65 -76.8(6) . .
P12 O64 C65 C66 172.5(5) . .
O64 C65 C66 C67 -70.5(8) . .
C65 C66 C67 C68 -171.3(7) . .
O72 P13 O71 Lu2 117.3(4) . .
O74 P13 O71 Lu2 -120.5(3) . .
C73 P13 O71 Lu2 -8.5(4) . .
O51 Lu2 O71 P13 142.6(3) . .
O61 Lu2 O71 P13 -141.6(4) . .
O52 Lu2 O71 P13 67.4(3) 2_566 .
N81 Lu2 O71 P13 6.7(5) . .
N94 Lu2 O71 P13 -8.8(3) . .
N88 Lu2 O71 P13 -150.1(3) . .
N91 Lu2 O71 P13 -73.3(4) . .
O72 P13 C73 N94 -96.0(5) . .
O71 P13 C73 N94 32.9(5) . .
O74 P13 C73 N94 148.1(4) . .
O72 P13 O74 C75A 172.5(6) . .
O71 P13 O74 C75A 43.9(7) . .
C73 P13 O74 C75A -67.5(7) . .
P13 O74 C75A C76A 121.7(7) . .
O74 C75A C76A C77A 57.2(12) . .
C75A C76A C77A C78A -174.2(12) . .
O71 Lu2 N81 C86 175.9(4) . .
O51 Lu2 N81 C86 44.4(5) . .
O61 Lu2 N81 C86 -49.9(5) . .
O52 Lu2 N81 C86 112.7(5) 2_566 .
N94 Lu2 N81 C86 -168.1(5) . .
N88 Lu2 N81 C86 -15.0(4) . .
N91 Lu2 N81 C86 -92.2(5) . .
O71 Lu2 N81 C82 -9.3(6) . .
O51 Lu2 N81 C82 -140.9(4) . .
O61 Lu2 N81 C82 124.9(4) . .
O52 Lu2 N81 C82 -72.5(5) 2_566 .
N94 Lu2 N81 C82 6.7(4) . .
N88 Lu2 N81 C82 159.7(5) . .
N91 Lu2 N81 C82 82.5(5) . .
C86 N81 C82 C83 2.9(9) . .
Lu2 N81 C82 C83 -171.9(5) . .
C86 N81 C82 C95 -176.4(6) . .
Lu2 N81 C82 C95 8.8(8) . .
N81 C82 C83 C84 -2.6(11) . .
C95 C82 C83 C84 176.7(7) . .
C82 C83 C84 C85 1.5(11) . .
C83 C84 C85 C86 -0.9(11) . .
C82 N81 C86 C85 -2.4(10) . .
Lu2 N81 C86 C85 172.5(5) . .
C82 N81 C86 C87 179.3(5) . .
Lu2 N81 C86 C87 -5.8(7) . .
C84 C85 C86 N81 1.4(11) . .
C84 C85 C86 C87 179.6(6) . .
N81 C86 C87 N88 37.6(7) . .
C85 C86 C87 N88 -140.8(6) . .
C86 C87 N88 C89 73.9(7) . .
C86 C87 N88 C53 -166.2(5) . .
C86 C87 N88 Lu2 -48.2(6) . .
P11 C53 N88 C87 76.6(5) . .
P11 C53 N88 C89 -160.8(4) . .
P11 C53 N88 Lu2 -40.7(5) . .
O71 Lu2 N88 C87 -164.4(4) . .
O51 Lu2 N88 C87 -92.0(4) . .
O61 Lu2 N88 C87 -173.0(4) . .
O52 Lu2 N88 C87 -26.9(4) 2_566 .
N81 Lu2 N88 C87 32.2(4) . .
N94 Lu2 N88 C87 63.7(4) . .
N91 Lu2 N88 C87 111.4(4) . .
O71 Lu2 N88 C89 71.9(6) . .
O51 Lu2 N88 C89 144.3(4) . .
O61 Lu2 N88 C89 63.3(4) . .
O52 Lu2 N88 C89 -150.7(4) 2_566 .
N81 Lu2 N88 C89 -91.5(4) . .
N94 Lu2 N88 C89 -60.0(5) . .
N91 Lu2 N88 C89 -12.4(4) . .
O71 Lu2 N88 C53 -47.0(6) . .
O51 Lu2 N88 C53 25.4(3) . .
O61 Lu2 N88 C53 -55.6(4) . .
O52 Lu2 N88 C53 90.4(4) 2_566 .
N81 Lu2 N88 C53 149.6(4) . .
N94 Lu2 N88 C53 -178.9(3) . .
N91 Lu2 N88 C53 -131.2(4) . .
C87 N88 C89 C90 -83.2(7) . .
C53 N88 C89 C90 157.1(5) . .
Lu2 N88 C89 C90 37.7(6) . .
N88 C89 C90 N91 -54.0(8) . .
C89 C90 N91 C63 -82.6(7) . .
C89 C90 N91 C92 160.4(5) . .
C89 C90 N91 Lu2 38.8(6) . .
P12 C63 N91 C90 87.0(6) . .
P12 C63 N91 C92 -154.8(5) . .
P12 C63 N91 Lu2 -34.4(5) . .
O71 Lu2 N91 C90 -166.9(4) . .
O51 Lu2 N91 C90 -49.0(5) . .
O61 Lu2 N91 C90 -93.2(4) . .
O52 Lu2 N91 C90 96.4(4) 2_566 .
N81 Lu2 N91 C90 56.2(4) . .
N94 Lu2 N91 C90 127.5(4) . .
N88 Lu2 N91 C90 -13.7(4) . .
O71 Lu2 N91 C63 -44.5(4) . .
O51 Lu2 N91 C63 73.4(4) . .
O61 Lu2 N91 C63 29.2(4) . .
O52 Lu2 N91 C63 -141.2(4) 2_566 .
N81 Lu2 N91 C63 178.6(4) . .
N94 Lu2 N91 C63 -110.1(4) . .
N88 Lu2 N91 C63 108.7(4) . .
O71 Lu2 N91 C92 73.0(4) . .
O51 Lu2 N91 C92 -169.0(4) . .
O61 Lu2 N91 C92 146.7(5) . .
O52 Lu2 N91 C92 -23.7(5) 2_566 .
N81 Lu2 N91 C92 -63.9(4) . .
N94 Lu2 N91 C92 7.5(4) . .
N88 Lu2 N91 C92 -133.7(5) . .
C90 N91 C92 C93 -157.3(6) . .
C63 N91 C92 C93 82.7(6) . .
Lu2 N91 C92 C93 -36.6(6) . .
N91 C92 C93 N94 62.1(7) . .
P13 C73 N94 C95 -162.4(4) . .
P13 C73 N94 C93 76.6(6) . .
P13 C73 N94 Lu2 -40.0(5) . .
C92 C93 N94 C95 69.8(7) . .
C92 C93 N94 C73 -170.7(6) . .
C92 C93 N94 Lu2 -52.5(6) . .
O71 Lu2 N94 C95 148.5(4) . .
O51 Lu2 N94 C95 75.8(5) . .
O61 Lu2 N94 C95 -149.3(4) . .
O52 Lu2 N94 C95 60.5(4) 2_566 .
N81 Lu2 N94 C95 -20.4(4) . .
N88 Lu2 N94 C95 -51.6(5) . .
N91 Lu2 N94 C95 -99.6(4) . .
O71 Lu2 N94 C73 27.7(4) . .
O51 Lu2 N94 C73 -45.0(6) . .
O61 Lu2 N94 C73 89.9(4) . .
O52 Lu2 N94 C73 -60.3(4) 2_566 .
N81 Lu2 N94 C73 -141.2(4) . .
N88 Lu2 N94 C73 -172.4(4) . .
N91 Lu2 N94 C73 139.6(4) . .
O71 Lu2 N94 C93 -89.3(4) . .
O51 Lu2 N94 C93 -162.1(4) . .
O61 Lu2 N94 C93 -27.1(5) . .
O52 Lu2 N94 C93 -177.3(5) 2_566 .
N81 Lu2 N94 C93 101.8(5) . .
N88 Lu2 N94 C93 70.6(5) . .
N91 Lu2 N94 C93 22.5(4) . .
C73 N94 C95 C82 154.5(6) . .
C93 N94 C95 C82 -86.6(7) . .
Lu2 N94 C95 C82 33.2(7) . .
N81 C82 C95 N94 -28.8(8) . .
C83 C82 C95 N94 151.9(6) . .
