#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/88/4328850.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_4328850
loop_
_publ_author_name
'Allen Bowden'
'Simon J. Coles'
'Mateusz B. Pitak'
'Andrew W. G. Platt'
_publ_section_title
;
 Complexes of Lanthanide Nitrates with Tri Tert Butylphosphine Oxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4379
_journal_page_last               4389
_journal_paper_doi               10.1021/ic300142r
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C32 H72 Lu1.33 N4 O14.67 P2.67'
_chemical_formula_sum            'C32 H72 Lu1.33 N4 O14.67 P2.67'
_chemical_formula_weight         1063.48
_chemical_name_common            Lu
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   28.2896(4)
_cell_length_b                   28.2896(4)
_cell_length_c                   15.0017(3)
_cell_measurement_reflns_used    17905
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     10397.4(3)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24102
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    2.995
_exptl_absorpt_correction_T_max  0.5587
_exptl_absorpt_correction_T_min  0.4204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       Block
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         9628
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+13.0484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                9534
_reflns_number_total             9628
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic300142r_si_001_6.cif
_cod_data_source_block           Lu
_cod_original_sg_symbol_Hall     'R 3 '
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4328850
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Lu1 Lu 0.712051(6) 0.865293(5) 0.853465(8) 0.01220(3) Uani 1 1 d .
P1 P 0.65870(4) 0.80395(4) 1.07341(6) 0.01219(19) Uani 1 1 d .
P2 P 0.67505(4) 0.86055(4) 0.61655(6) 0.01273(19) Uani 1 1 d .
O1 O 0.68431(10) 0.83068(10) 0.98504(15) 0.0141(6) Uani 1 1 d .
O2 O 0.69218(10) 0.86411(10) 0.71308(16) 0.0129(5) Uani 1 1 d .
O11 O 0.79050(10) 0.91999(10) 0.94030(16) 0.0181(6) Uani 1 1 d .
O12 O 0.79463(10) 0.93913(11) 0.80010(17) 0.0191(6) Uani 1 1 d .
O13 O 0.86746(10) 0.98280(11) 0.88335(18) 0.0217(6) Uani 1 1 d .
O21 O 0.69646(11) 0.93713(11) 0.88366(19) 0.0215(6) Uani 1 1 d .
O22 O 0.62425(11) 0.85853(11) 0.86191(19) 0.0193(6) Uani 1 1 d .
O23 O 0.61571(13) 0.92869(12) 0.8988(2) 0.0371(8) Uani 1 1 d .
O31 O 0.67985(11) 0.77113(11) 0.81930(18) 0.0209(6) Uani 1 1 d .
O32 O 0.73631(14) 0.74174(12) 0.7885(2) 0.0388(8) Uani 1 1 d .
O33 O 0.76677(11) 0.82606(11) 0.8290(2) 0.0250(6) Uani 1 1 d .
N11 N 0.81950(13) 0.94886(13) 0.8752(2) 0.0162(7) Uani 1 1 d .
N21 N 0.64424(14) 0.90877(14) 0.8823(2) 0.0215(7) Uani 1 1 d .
N31 N 0.72785(15) 0.77766(13) 0.8113(2) 0.0228(7) Uani 1 1 d .
C1 C 0.58301(15) 0.75963(15) 1.0571(2) 0.0171(8) Uani 1 1 d .
C2 C 0.57292(16) 0.73085(16) 0.9650(3) 0.0241(9) Uani 1 1 d .
H2A H 0.5916 0.7096 0.9631 0.036 Uiso 1 1 calc R
H2B H 0.5871 0.7584 0.9176 0.036 Uiso 1 1 calc R
H2C H 0.5337 0.7064 0.9563 0.036 Uiso 1 1 calc R
C3 C 0.55355(15) 0.79281(17) 1.0522(3) 0.0233(9) Uani 1 1 d .
H3A H 0.5152 0.7686 1.0364 0.035 Uiso 1 1 calc R
H3B H 0.5710 0.8214 1.0068 0.035 Uiso 1 1 calc R
H3C H 0.5557 0.8097 1.1102 0.035 Uiso 1 1 calc R
C4 C 0.55608(16) 0.71618(17) 1.1301(3) 0.0257(9) Uani 1 1 d .
H4A H 0.5634 0.7340 1.1885 0.039 Uiso 1 1 calc R
H4B H 0.5710 0.6915 1.1283 0.039 Uiso 1 1 calc R
H4C H 0.5166 0.6953 1.1200 0.039 Uiso 1 1 calc R
C5 C 0.69097(15) 0.76283(15) 1.1065(2) 0.0161(8) Uani 1 1 d .
C6 C 0.67013(17) 0.71215(16) 1.0469(3) 0.0240(9) Uani 1 1 d .
H6A H 0.6918 0.6945 1.0577 0.036 Uiso 1 1 calc R
H6B H 0.6735 0.7231 0.9842 0.036 Uiso 1 1 calc R
H6C H 0.6317 0.6865 1.0607 0.036 Uiso 1 1 calc R
C7 C 0.75322(16) 0.79665(17) 1.0877(3) 0.0240(9) Uani 1 1 d .
H7A H 0.7697 0.7737 1.0972 0.036 Uiso 1 1 calc R
H7B H 0.7701 0.8280 1.1281 0.036 Uiso 1 1 calc R
H7C H 0.7592 0.8095 1.0259 0.036 Uiso 1 1 calc R
C8 C 0.68214(17) 0.74440(17) 1.2048(3) 0.0228(9) Uani 1 1 d .
H8A H 0.6431 0.7262 1.2189 0.034 Uiso 1 1 calc R
H8B H 0.7020 0.7763 1.2435 0.034 Uiso 1 1 calc R
H8C H 0.6957 0.7190 1.2145 0.034 Uiso 1 1 calc R
C9 C 0.67467(16) 0.85993(16) 1.1548(2) 0.0193(8) Uani 1 1 d .
C10 C 0.73532(16) 0.88940(17) 1.1824(3) 0.0279(10) Uani 1 1 d .
H10A H 0.7583 0.9011 1.1290 0.042 Uiso 1 1 calc R
H10B H 0.7427 0.8644 1.2171 0.042 Uiso 1 1 calc R
H10C H 0.7435 0.9214 1.2188 0.042 Uiso 1 1 calc R
C11 C 0.66680(17) 0.90389(16) 1.1079(3) 0.0234(9) Uani 1 1 d .
H11A H 0.6746 0.9334 1.1500 0.035 Uiso 1 1 calc R
H11B H 0.6290 0.8877 1.0870 0.035 Uiso 1 1 calc R
H11C H 0.6917 0.9185 1.0570 0.035 Uiso 1 1 calc R
C12 C 0.63920(19) 0.84018(19) 1.2402(2) 0.0286(10) Uani 1 1 d .
H12A H 0.6441 0.8119 1.2694 0.043 Uiso 1 1 calc R
H12B H 0.6007 0.8251 1.2242 0.043 Uiso 1 1 calc R
H12C H 0.6503 0.8710 1.2810 0.043 Uiso 1 1 calc R
C13 C 0.59875(15) 0.82070(15) 0.6123(3) 0.0190(8) Uani 1 1 d .
C14 C 0.57435(17) 0.85536(18) 0.6474(3) 0.0260(9) Uani 1 1 d .
H14A H 0.5819 0.8846 0.6048 0.039 Uiso 1 1 calc R
H14B H 0.5909 0.8714 0.7051 0.039 Uiso 1 1 calc R
H14C H 0.5348 0.8321 0.6546 0.039 Uiso 1 1 calc R
C15 C 0.57796(17) 0.77159(17) 0.6765(3) 0.0281(10) Uani 1 1 d .
H15A H 0.5917 0.7847 0.7367 0.042 Uiso 1 1 calc R
H15B H 0.5910 0.7472 0.6563 0.042 Uiso 1 1 calc R
H15C H 0.5380 0.7517 0.6771 0.042 Uiso 1 1 calc R
C16 C 0.57564(17) 0.79963(18) 0.5181(3) 0.0274(10) Uani 1 1 d .
H16A H 0.5357 0.7812 0.5199 0.041 Uiso 1 1 calc R
H16B H 0.5871 0.7739 0.4981 0.041 Uiso 1 1 calc R
H16C H 0.5895 0.8305 0.4766 0.041 Uiso 1 1 calc R
C17 C 0.70616(16) 0.82521(16) 0.5556(2) 0.0188(8) Uani 1 1 d .
C18 C 0.67576(19) 0.76399(17) 0.5802(3) 0.0295(10) Uani 1 1 d .
H18A H 0.6953 0.7466 0.5551 0.044 Uiso 1 1 calc R
H18B H 0.6387 0.7465 0.5558 0.044 Uiso 1 1 calc R
H18C H 0.6740 0.7600 0.6452 0.044 Uiso 1 1 calc R
C19 C 0.70578(17) 0.83045(19) 0.4528(3) 0.0270(9) Uani 1 1 d .
H19A H 0.7235 0.8118 0.4256 0.040 Uiso 1 1 calc R
H19B H 0.7256 0.8691 0.4361 0.040 Uiso 1 1 calc R
H19C H 0.6680 0.8137 0.4317 0.040 Uiso 1 1 calc R
C20 C 0.76593(16) 0.84896(18) 0.5877(3) 0.0250(9) Uani 1 1 d .
H20A H 0.7672 0.8513 0.6529 0.037 Uiso 1 1 calc R
H20B H 0.7886 0.8855 0.5624 0.037 Uiso 1 1 calc R
H20C H 0.7798 0.8251 0.5681 0.037 Uiso 1 1 calc R
C21 C 0.70221(16) 0.93199(15) 0.5755(3) 0.0194(8) Uani 1 1 d .
C22 C 0.67510(18) 0.93512(17) 0.4880(3) 0.0255(9) Uani 1 1 d .
H22A H 0.6928 0.9731 0.4675 0.038 Uiso 1 1 calc R
H22B H 0.6363 0.9218 0.4986 0.038 Uiso 1 1 calc R
H22C H 0.6790 0.9125 0.4425 0.038 Uiso 1 1 calc R
C23 C 0.76414(17) 0.95983(17) 0.5614(3) 0.0294(10) Uani 1 1 d .
H23A H 0.7719 0.9431 0.5105 0.044 Uiso 1 1 calc R
H23B H 0.7813 0.9554 0.6151 0.044 Uiso 1 1 calc R
H23C H 0.7787 0.9988 0.5496 0.044 Uiso 1 1 calc R
C24 C 0.69368(18) 0.96507(16) 0.6497(3) 0.0266(9) Uani 1 1 d .
H24A H 0.7093 1.0031 0.6306 0.040 Uiso 1 1 calc R
H24B H 0.7118 0.9636 0.7044 0.040 Uiso 1 1 calc R
H24C H 0.6545 0.9494 0.6609 0.040 Uiso 1 1 calc R
Lu2 Lu 1.0000 1.0000 0.386481(15) 0.01158(6) Uani 1 3 d S
P3 P 1.0000 1.0000 0.63215(10) 0.0112(3) Uani 1 3 d S
P4 P 1.0000 1.0000 0.14087(10) 0.0107(3) Uani 1 3 d S
O3 O 1.0000 1.0000 0.5304(3) 0.0148(10) Uani 1 3 d S
O4 O 1.0000 1.0000 0.2421(2) 0.0131(9) Uani 1 3 d S
O41 O 1.08153(11) 0.99461(12) 0.38197(19) 0.0221(6) Uani 1 1 d .
O42 O 0.91252(12) 0.99412(12) 0.3904(2) 0.0282(7) Uani 1 1 d .
O43 O 1.08290(14) 0.91813(14) 0.3833(2) 0.0448(9) Uani 1 1 d .
N41 N 1.05768(15) 0.94254(15) 0.3855(2) 0.0244(8) Uani 1 1 d .
C25 C 0.97316(16) 1.04528(16) 0.6690(2) 0.0164(8) Uani 1 1 d .
C26 C 0.99845(19) 1.09647(16) 0.6097(3) 0.0273(9) Uani 1 1 d .
H26A H 0.9894 1.0856 0.5472 0.041 Uiso 1 1 calc R
H26B H 1.0382 1.1163 0.6172 0.041 Uiso 1 1 calc R
H26C H 0.9839 1.1201 0.6270 0.041 Uiso 1 1 calc R
C27 C 0.91124(17) 1.01786(18) 0.6540(3) 0.0263(9) Uani 1 1 d .
H27A H 0.8989 1.0438 0.6681 0.039 Uiso 1 1 calc R
H27B H 0.8925 0.9858 0.6928 0.039 Uiso 1 1 calc R
H27C H 0.9029 1.0065 0.5916 0.039 Uiso 1 1 calc R
C28 C 1.05957(15) 0.99342(15) 0.1032(2) 0.0162(8) Uani 1 1 d .
C29 C 1.04729(17) 0.93442(17) 0.1202(3) 0.0244(9) Uani 1 1 d .
H29A H 1.0182 0.9094 0.0800 0.037 Uiso 1 1 calc R
H29B H 1.0356 0.9243 0.1821 0.037 Uiso 1 1 calc R
H29C H 1.0803 0.9322 0.1092 0.037 Uiso 1 1 calc R
C30 C 1.11005(16) 1.03037(17) 0.1615(3) 0.0234(9) Uani 1 1 d .
H30A H 1.1403 1.0244 0.1454 0.035 Uiso 1 1 calc R
H30B H 1.1008 1.0213 0.2245 0.035 Uiso 1 1 calc R
H30C H 1.1209 1.0687 0.1515 0.035 Uiso 1 1 calc R
C31 C 1.07436(16) 1.00714(16) 0.0042(2) 0.0205(8) Uani 1 1 d .
H31A H 1.0877 1.0460 -0.0057 0.031 Uiso 1 1 calc R
H31B H 1.0419 0.9854 -0.0325 0.031 Uiso 1 1 calc R
H31C H 1.1029 0.9987 -0.0121 0.031 Uiso 1 1 calc R
C61 C 0.98591(17) 1.06265(17) 0.7675(3) 0.0221(9) Uani 1 1 d .
H61A H 1.0255 1.0840 0.7760 0.033 Uiso 1 1 calc R
H61B H 0.9707 1.0301 0.8054 0.033 Uiso 1 1 calc R
H61C H 0.9696 1.0849 0.7838 0.033 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 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 O2 147.32(9) . .
O1 Lu1 O21 91.91(9) . .
O2 Lu1 O21 92.38(10) . .
O1 Lu1 O33 95.99(10) . .
O2 Lu1 O33 93.90(10) . .
O21 Lu1 O33 154.50(10) . .
O1 Lu1 O12 133.02(9) . .
O2 Lu1 O12 79.59(9) . .
O21 Lu1 O12 80.18(9) . .
O33 Lu1 O12 76.71(10) . .
O1 Lu1 O11 78.65(9) . .
O2 Lu1 O11 134.00(9) . .
O21 Lu1 O11 81.20(9) . .
O33 Lu1 O11 76.68(9) . .
O12 Lu1 O11 54.41(9) . .
O1 Lu1 O22 77.83(10) . .
O2 Lu1 O22 78.49(9) . .
O21 Lu1 O22 54.46(10) . .
O33 Lu1 O22 151.02(10) . .
O12 Lu1 O22 127.99(9) . .
O11 Lu1 O22 128.29(9) . .
O1 Lu1 O31 80.93(9) . .
O2 Lu1 O31 79.89(9) . .
O21 Lu1 O31 151.32(9) . .
O33 Lu1 O31 54.16(9) . .
O12 Lu1 O31 124.59(9) . .
O11 Lu1 O31 123.75(9) . .
O22 Lu1 O31 96.86(9) . .
O1 Lu1 N21 83.36(9) . .
O2 Lu1 N21 85.82(10) . .
O21 Lu1 N21 27.23(9) . .
O33 Lu1 N21 178.26(10) . .
O12 Lu1 N21 104.92(10) . .
O11 Lu1 N21 104.74(10) . .
O22 Lu1 N21 27.26(9) . .
O31 Lu1 N21 124.11(10) . .
O1 Lu1 N11 105.78(9) . .
O2 Lu1 N11 106.89(9) . .
O21 Lu1 N11 80.73(9) . .
O33 Lu1 N11 73.79(9) . .
O12 Lu1 N11 27.33(8) . .
O11 Lu1 N11 27.12(8) . .
O22 Lu1 N11 135.19(9) . .
O31 Lu1 N11 127.94(9) . .
N21 Lu1 N11 107.93(10) . .
O1 Lu1 N31 89.28(10) . .
O2 Lu1 N31 85.55(9) . .
O21 Lu1 N31 177.68(10) . .
O33 Lu1 N31 27.07(10) . .
O12 Lu1 N31 100.44(10) . .
O11 Lu1 N31 100.99(9) . .
O22 Lu1 N31 123.95(10) . .
O31 Lu1 N31 27.13(9) . .
N21 Lu1 N31 151.21(10) . .
N11 Lu1 N31 100.86(10) . .
O1 P1 C9 107.19(16) . .
O1 P1 C5 106.38(15) . .
C9 P1 C5 111.58(17) . .
O1 P1 C1 108.60(16) . .
C9 P1 C1 111.27(17) . .
C5 P1 C1 111.56(17) . .
O2 P2 C17 106.42(16) . .
O2 P2 C13 107.88(16) . .
C17 P2 C13 111.79(18) . .
O2 P2 C21 107.33(16) . .
C17 P2 C21 111.60(18) . .
C13 P2 C21 111.51(17) . .
P1 O1 Lu1 173.86(16) . .
P2 O2 Lu1 176.66(17) . .
N11 O11 Lu1 95.17(19) . .
N11 O12 Lu1 94.93(19) . .
N21 O21 Lu1 96.5(2) . .
N21 O22 Lu1 93.4(2) . .
N31 O31 Lu1 94.2(2) . .
N31 O33 Lu1 96.9(2) . .
O13 N11 O11 122.4(3) . .
O13 N11 O12 122.3(3) . .
O11 N11 O12 115.3(3) . .
O13 N11 Lu1 175.6(2) . .
O11 N11 Lu1 57.71(16) . .
O12 N11 Lu1 57.73(17) . .
O23 N21 O22 122.4(3) . .
O23 N21 O21 122.0(3) . .
O22 N21 O21 115.6(3) . .
O23 N21 Lu1 176.9(3) . .
O22 N21 Lu1 59.35(18) . .
O21 N21 Lu1 56.31(17) . .
O32 N31 O31 123.3(3) . .
O32 N31 O33 122.1(4) . .
O31 N31 O33 114.6(3) . .
O32 N31 Lu1 175.9(3) . .
O31 N31 Lu1 58.68(17) . .
O33 N31 Lu1 56.04(17) . .
C4 C1 C3 108.6(3) . .
C4 C1 C2 109.1(3) . .
C3 C1 C2 105.3(3) . .
C4 C1 P1 112.7(3) . .
C3 C1 P1 112.6(3) . .
C2 C1 P1 108.3(3) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 C8 108.7(3) . .
C6 C5 C7 104.9(3) . .
C8 C5 C7 108.9(3) . .
C6 C5 P1 110.3(3) . .
C8 C5 P1 114.7(3) . .
C7 C5 P1 108.9(2) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C11 C9 C10 104.9(3) . .
C11 C9 C12 109.9(3) . .
C10 C9 C12 108.5(3) . .
C11 C9 P1 108.4(3) . .
C10 C9 P1 111.5(3) . .
C12 C9 P1 113.4(3) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C15 C13 C16 109.0(3) . .
C15 C13 C14 105.6(3) . .
C16 C13 C14 108.6(3) . .
C15 C13 P2 109.1(3) . .
C16 C13 P2 113.7(3) . .
C14 C13 P2 110.6(3) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C19 108.5(3) . .
C18 C17 C20 106.7(3) . .
C19 C17 C20 109.0(3) . .
C18 C17 P2 109.7(3) . .
C19 C17 P2 114.1(3) . .
C20 C17 P2 108.6(3) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C23 C21 C22 109.0(3) . .
C23 C21 C24 105.8(3) . .
C22 C21 C24 110.1(3) . .
C23 C21 P2 110.3(3) . .
C22 C21 P2 113.2(3) . .
C24 C21 P2 108.2(3) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O3 Lu2 O4 180.000(2) . .
O3 Lu2 O41 91.63(7) . 3_675
O4 Lu2 O41 88.37(7) . 3_675
O3 Lu2 O41 91.63(7) . 2_765
O4 Lu2 O41 88.37(7) . 2_765
O41 Lu2 O41 119.920(8) 3_675 2_765
O3 Lu2 O41 91.63(7) . .
O4 Lu2 O41 88.37(7) . .
O41 Lu2 O41 119.920(7) 3_675 .
O41 Lu2 O41 119.920(9) 2_765 .
O3 Lu2 O42 88.60(8) . 3_675
O4 Lu2 O42 91.40(8) . 3_675
O41 Lu2 O42 173.38(10) 3_675 3_675
O41 Lu2 O42 53.46(10) 2_765 3_675
O41 Lu2 O42 66.68(10) . 3_675
O3 Lu2 O42 88.60(8) . .
O4 Lu2 O42 91.40(8) . .
O41 Lu2 O42 53.46(10) 3_675 .
O41 Lu2 O42 66.68(10) 2_765 .
O41 Lu2 O42 173.38(10) . .
O42 Lu2 O42 119.940(7) 3_675 .
O3 Lu2 O42 88.60(8) . 2_765
O4 Lu2 O42 91.40(8) . 2_765
O41 Lu2 O42 66.68(10) 3_675 2_765
O41 Lu2 O42 173.38(10) 2_765 2_765
O41 Lu2 O42 53.46(10) . 2_765
O42 Lu2 O42 119.940(8) 3_675 2_765
O42 Lu2 O42 119.940(8) . 2_765
O3 Lu2 N41 90.29(7) . 3_675
O4 Lu2 N41 89.71(7) . 3_675
O41 Lu2 N41 26.80(10) 3_675 3_675
O41 Lu2 N41 93.22(10) 2_765 3_675
O41 Lu2 N41 146.72(10) . 3_675
O42 Lu2 N41 146.60(10) 3_675 3_675
O42 Lu2 N41 26.67(10) . 3_675
O42 Lu2 N41 93.39(10) 2_765 3_675
O3 Lu2 N41 90.29(6) . 2_765
O4 Lu2 N41 89.71(6) . 2_765
O41 Lu2 N41 146.72(10) 3_675 2_765
O41 Lu2 N41 26.80(10) 2_765 2_765
O41 Lu2 N41 93.22(10) . 2_765
O42 Lu2 N41 26.67(10) 3_675 2_765
O42 Lu2 N41 93.39(10) . 2_765
O42 Lu2 N41 146.60(10) 2_765 2_765
N41 Lu2 N41 119.998(2) 3_675 2_765
O3 Lu2 N41 90.29(6) . .
O4 Lu2 N41 89.71(6) . .
O41 Lu2 N41 93.22(10) 3_675 .
O41 Lu2 N41 146.72(10) 2_765 .
O41 Lu2 N41 26.80(10) . .
O42 Lu2 N41 93.39(10) 3_675 .
O42 Lu2 N41 146.60(10) . .
O42 Lu2 N41 26.67(10) 2_765 .
N41 Lu2 N41 119.998(2) 3_675 .
N41 Lu2 N41 119.998(3) 2_765 .
O3 P3 C25 107.21(12) . 3_675
O3 P3 C25 107.21(12) . 2_765
C25 P3 C25 111.64(11) 3_675 2_765
O3 P3 C25 107.21(12) . .
C25 P3 C25 111.64(11) 3_675 .
C25 P3 C25 111.64(11) 2_765 .
O4 P4 C28 107.58(12) . 3_675
O4 P4 C28 107.58(12) . .
C28 P4 C28 111.29(11) 3_675 .
O4 P4 C28 107.58(12) . 2_765
C28 P4 C28 111.29(11) 3_675 2_765
C28 P4 C28 111.29(11) . 2_765
P3 O3 Lu2 180.000(1) . .
P4 O4 Lu2 180.0 . .
N41 O41 Lu2 95.9(2) . .
N41 O42 Lu2 95.6(2) 3_675 .
O43 N41 O42 122.8(4) . 2_765
O43 N41 O41 122.1(4) . .
O42 N41 O41 115.1(3) 2_765 .
O43 N41 Lu2 178.6(3) . .
O42 N41 Lu2 57.73(18) 2_765 .
O41 N41 Lu2 57.34(18) . .
C27 C25 C26 105.5(3) . .
C27 C25 C61 109.1(3) . .
C26 C25 C61 109.2(3) . .
C27 C25 P3 111.2(3) . .
C26 C25 P3 108.5(3) . .
C61 C25 P3 113.0(3) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C31 C28 C29 108.5(3) . .
C31 C28 C30 109.4(3) . .
C29 C28 C30 105.6(3) . .
C31 C28 P4 114.3(3) . .
C29 C28 P4 109.2(3) . .
C30 C28 P4 109.5(3) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C25 C61 H61A 109.5 . .
C25 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C25 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 O1 2.168(2) .
Lu1 O2 2.176(2) .
Lu1 O21 2.329(3) .
Lu1 O33 2.341(3) .
Lu1 O12 2.363(3) .
Lu1 O11 2.363(3) .
Lu1 O22 2.397(3) .
Lu1 O31 2.400(3) .
Lu1 N21 2.782(3) .
Lu1 N11 2.784(3) .
Lu1 N31 2.802(3) .
P1 O1 1.519(3) .
P1 C9 1.867(4) .
P1 C5 1.870(4) .
P1 C1 1.880(4) .
P2 O2 1.514(3) .
P2 C17 1.868(4) .
P2 C13 1.871(4) .
P2 C21 1.871(4) .
O11 N11 1.274(4) .
O12 N11 1.283(4) .
O13 N11 1.214(4) .
O21 N21 1.281(4) .
O22 N21 1.276(4) .
O23 N21 1.219(4) .
O31 N31 1.281(4) .
O32 N31 1.205(4) .
O33 N31 1.285(4) .
C1 C4 1.534(5) .
C1 C3 1.537(5) .
C1 C2 1.556(5) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.536(5) .
C5 C8 1.542(5) .
C5 C7 1.553(5) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C11 1.538(5) .
C9 C10 1.543(5) .
C9 C12 1.550(5) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C15 1.544(5) .
C13 C16 1.546(5) .
C13 C14 1.547(5) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.544(6) .
C17 C19 1.550(5) .
C17 C20 1.551(5) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C23 1.535(6) .
C21 C22 1.545(5) .
C21 C24 1.548(5) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
Lu2 O3 2.159(4) .
Lu2 O4 2.166(4) .
Lu2 O41 2.387(3) 3_675
Lu2 O41 2.387(3) 2_765
Lu2 O41 2.387(3) .
Lu2 O42 2.397(3) 3_675
Lu2 O42 2.397(3) .
Lu2 O42 2.397(3) 2_765
Lu2 N41 2.821(3) 3_675
Lu2 N41 2.821(3) 2_765
Lu2 N41 2.821(3) .
P3 O3 1.527(5) .
P3 C25 1.870(4) 3_675
P3 C25 1.870(4) 2_765
P3 C25 1.870(4) .
P4 O4 1.519(4) .
P4 C28 1.873(4) 3_675
P4 C28 1.873(4) .
P4 C28 1.873(4) 2_765
O41 N41 1.278(4) .
O42 N41 1.272(4) 3_675
O43 N41 1.217(4) .
N41 O42 1.272(4) 2_765
C25 C27 1.537(5) .
C25 C26 1.538(5) .
C25 C61 1.542(5) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C31 1.538(5) .
C28 C29 1.547(5) .
C28 C30 1.551(5) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
