#------------------------------------------------------------------------------
#$Date: 2024-05-06 06:22:20 +0200 (Mon, 06 May 2024) $
#$Revision: 291731 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/30/2023049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023049
loop_
_publ_author_name
'Struhatska, Mariia B.'
'Ovchynnikov, Vladimir A.'
'Kariaka, Nataliia S.'
'Gawryszewska, Paula'
'Amirkhanov, Volodymyr M.'
_publ_section_title
;
Crystal structure of tetra-phenyl phosphate tetra-kis-[dimethyl
(2,2,2-tri-chloro-acet-yl)phos-pho-ramidato]lutetium(III),
PPh4[LuL4].
;
_journal_coeditor_code DJ2075
_journal_issue 'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 370
_journal_page_last 374
_journal_paper_doi 10.1107/S205698902400210X
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '(C24 H20 P) [Lu (C4 H6 Cl3 N O4 P)4]'
_chemical_formula_moiety 'C24 H20 P +, C16 H24 Cl12 Lu N4 O16 P4 -'
_chemical_formula_sum 'C40 H44 Cl12 Lu N4 O16 P5'
_chemical_formula_weight 1592.01
_chemical_name_systematic
;
Tetraphenyl phosphate
tetrakis[dimethyl (2,2,2-trichloroacetyl)phosphoramidato]lutetium(III)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 110.8107(15)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 19.6882(3)
_cell_length_b 18.9452(10)
_cell_length_c 17.2139(3)
_cell_measurement_reflns_used 36128
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 73.7900
_cell_measurement_theta_min 2.3890
_cell_volume 6001.8(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
ORTEPIII for Windows(1.0.3) (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS Version 2013/1 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type 'Rigaku XtaLAB Synergy R with HyPix-Arc 150'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0589
_diffrn_reflns_av_unetI/netI 0.0350
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_h_min -24
_diffrn_reflns_limit_k_max 23
_diffrn_reflns_limit_k_min -23
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 68030
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 73.914
_diffrn_reflns_theta_min 2.401
_diffrn_source 'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu 9.894
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.51313
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.762
_exptl_crystal_description block
_exptl_crystal_F_000 3160
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.3
_exptl_crystal_size_min 0.3
_refine_diff_density_max 1.318
_refine_diff_density_min -1.066
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.084
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 735
_refine_ls_number_reflns 11789
_refine_ls_number_restraints 7
_refine_ls_restrained_S_all 1.085
_refine_ls_R_factor_all 0.0445
_refine_ls_R_factor_gt 0.0401
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+11.4066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1055
_refine_ls_wR_factor_ref 0.1077
_reflns_number_gt 10535
_reflns_number_total 11789
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file dj2075.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2023049.cif.'
_cod_original_cell_volume 6001.8(3)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2023049
_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_hkl_file
;
0 0 1 35.7979 38.2412 27
0 0 1 62.4508 37.7834 28
0 0 -1 40.9560 38.7746 28
0 0 1 29.2569 31.1089 26
0 0 1 47.3244 37.1992 24
0 0 -1 38.2436 38.7839 24
0 0 1 30.6088 34.1770 3
0 0 -1 28.8083 28.0307 1
0 0 1 42.5221 34.7191 1
0 0 1 35.5304 30.2366 13
0 0 1 61.0844 36.7958 7
0 0 1 22.4109 29.9685 12
0 0 -1 0.78969 23.3405 12
0 0 1 46.6930 31.7519 31
0 0 1 30.7813 41.2655 30
0 0 2 396201. 15056.8 6
0 0 2 455596. 15073.3 29
0 0 2 452076. 15083.1 30
0 0 2 479985. 15067.5 26
0 0 2 440271. 15075.6 28
0 0 2 446969. 15076.2 27
0 0 2 483088. 15070.0 23
0 0 2 417092. 15071.1 24
0 0 2 359592. 15055.4 3
0 0 2 361129. 15056.3 2
0 0 2 352240. 15055.0 1
0 0 2 504752. 15067.4 31
0 0 2 366286. 15056.1 7
0 0 2 382739. 15052.0 8
0 0 2 398444. 15054.3 9
0 0 2 388263. 15054.4 13
0 0 3 5.14100 107.788 6
0 0 3 61.6142 115.638 5
0 0 3 181.584 158.097 30
0 0 3 19.0433 141.975 29
0 0 3-30.3970 144.502 27
0 0 3 32.1020 117.802 26
0 0 3 33.5891 146.122 28
0 0 3 3.24920 145.719 24
0 0 3 147.943 124.250 23
0 0 3 80.6730 117.898 2
0 0 3 66.2029 122.329 1
0 0 3-8.26881 116.197 3
0 0 3 61.2820 117.423 31
0 0 3 2.76329 120.542 7
0 0 3 99.6209 92.7219 8
0 0 3-7.13041 101.697 9
0 0 3 38.8498 98.3192 13
0 0 4 18606.4 895.167 5
0 0 4 21110.9 899.011 6
0 0 4 27032.7 951.784 29
0 0 4 27967.2 972.746 30
0 0 4 25669.7 954.590 27
0 0 4 25910.0 927.933 26
0 0 4 26300.6 958.215 28
0 0 4 24103.9 939.681 24
0 0 4 26945.0 927.283 23
0 0 4 17765.2 899.566 2
0 0 4 18522.3 898.931 1
0 0 4 18337.4 898.973 3
0 0 4 30379.3 931.534 31
0 0 4 19838.4 903.508 7
0 0 4 20594.8 892.022 8
0 0 4 20788.1 894.624 9
0 0 4 22200.2 897.860 13
0 0 5 76.9655 201.218 29
0 0 5 123.441 202.802 30
0 0 5 13.7523 152.776 26
0 0 5 99.3679 185.993 28
0 0 5 54.5499 161.504 23
0 0 5 164.765 188.168 24
0 0 5-23.6776 140.751 2
0 0 5 66.5059 147.124 3
0 0 5 14.1411 145.067 1
0 0 -5 16.5330 45.4047 33
0 0 5 22.4402 140.488 31
0 0 5 89.4196 148.093 7
0 0 5 53.7044 132.349 9
0 0 5-28.2518 125.113 8
0 0 5 34.8791 139.911 6
0 0 5 187.242 145.569 5
0 0 5-50.1771 133.623 13
0 0 -5 75.0126 36.5967 14
0 0 6 104741. 4217.36 5
0 0 6 115856. 4223.64 6
0 0 6 108882. 4250.26 29
0 0 6 114605. 4282.04 30
0 0 6 110583. 4265.87 28
0 0 6 110736. 4225.89 26
0 0 6 119619. 4235.76 23
0 0 6 107581. 4255.99 24
0 0 6 110073. 4226.39 2
0 0 6 109732. 4227.65 1
0 0 6 117744. 4234.07 31
0 0 6 110683. 4207.91 8
0 0 6 106033. 4223.41 7
0 0 6 116051. 4220.02 13
0 0 6 113655. 4214.64 9
0 0 7 78.8101 257.195 28
0 0 7 6.77605 216.528 26
0 0 7 228.497 246.823 24
0 0 7 33.3711 217.898 23
0 0 7 41.0247 187.779 2
0 0 7 48.1883 192.480 1
0 0 7 6.86845 193.309 7
0 0 7-55.7696 172.880 9
0 0 7 82.7245 163.020 8
0 0 7 124.566 165.898 13
0 0 7 104.926 192.233 4
0 0 7 153.466 183.666 5
0 0 7-25.6532 180.304 6
0 0 7-72.5354 285.544 30
0 0 7 96.1287 267.585 29
0 0 8 80078.2 3434.20 29
0 0 8 80117.4 3469.26 30
0 0 8 91752.1 3411.64 9
0 0 8 87944.6 3420.18 23
0 0 8 79347.2 3448.07 24
0 0 8 85334.3 3417.40 31
0 0 8 91266.8 3410.10 13
0 0 8 91144.3 3423.53 5
0 0 8 91827.4 3423.45 4
0 0 8 99273.6 3431.41 6
0 0 9 208.388 262.688 24
0 0 9-81.7031 225.712 23
0 0 9-47.3321 202.220 7
0 0 9 184.580 197.521 5
0 0 9 19.2470 212.066 31
0 0 9 47.2937 224.106 26
0 0 9 124.018 210.596 2
0 0 10 83815.3 3458.81 30
0 0 10 82472.8 3420.18 29
0 0 10 87059.5 3453.48 24
0 0 10 84885.4 3387.29 23
0 0 10 83801.0 3390.29 7
0 0 10 84919.8 3399.44 26
0 0 10 86647.8 3388.96 5
0 0 10 90813.0 3397.89 6
0 0 10 85273.7 3382.51 4
0 0 10 90093.8 3410.17 2
0 0 10 82018.3 3363.71 9
0 0 11 158.573 230.291 7
0 0 11 46.1254 211.845 9
0 0 11 75.1887 233.713 26
0 0 11 70.1652 201.839 4
0 0 11 47.2483 210.825 6
0 0 11 169.154 288.913 30
0 0 11-41.7444 276.310 29
0 0 11-14.9813 278.014 24
0 0 11 91.0347 283.665 25
0 0 11-24.1092 215.734 23
0 0 12 45683.9 2168.00 24
0 0 12 45546.1 2176.14 25
0 0 12 45934.0 2098.94 23
0 0 12 54183.4 2151.46 7
0 0 12 45874.0 2124.76 26
0 0 12 56945.3 2155.11 6
0 0 12 54510.2 2140.32 4
0 0 12 47493.6 2203.86 30
0 0 12 49043.0 2096.20 10
0 0 12 48321.2 2101.14 9
0 0 12 48659.3 2098.59 11
0 0 13 55.5977 336.085 30
0 0 13 110.008 337.678 25
0 0 13 36.0781 324.556 24
0 0 13-43.7896 252.654 7
0 0 13 57.4413 244.243 9
0 0 13 77.1727 300.402 26
0 0 13 86.9893 239.892 6
0 0 13 84.5280 250.761 4
0 0 13 55.9879 236.642 11
0 0 13 13.8714 234.519 10
0 0 14 11091.6 854.427 26
0 0 14 18785.9 938.028 6
0 0 14 19680.2 943.703 4
0 0 14 10642.6 913.607 30
0 0 14 18073.2 929.562 7
0 0 14 11278.0 892.445 25
0 0 14 15147.2 871.522 11
0 0 14 15551.9 886.486 9
0 0 14 14972.4 868.690 10
0 0 15-149.112 275.857 26
0 0 15 270.535 343.018 25
0 0 15 122.474 246.038 11
0 0 15 136.761 261.508 10
0 0 15 214.746 329.058 30
0 0 15-139.392 254.653 6
0 0 15 30.1674 244.025 7
0 0 15 125.214 245.603 9
0 0 16 16470.1 916.661 11
0 0 16 16092.6 918.082 9
0 0 16 15820.8 907.802 10
0 0 16 13012.2 943.207 30
0 0 16 13004.9 940.444 25
0 0 17 67.1390 209.260 11
0 0 17 254.508 240.392 10
0 0 17 13.1516 207.842 6
0 0 17 149.231 221.663 9
0 -1 0 47.6944 33.8831 34
0 1 0 40.4208 41.3277 34
0 -1 0 23.3060 31.4301 32
0 1 1 3794.71 155.817 34
0 1 -1 3653.69 163.451 34
0 -1 -1 3795.64 157.476 34
0 1 1 3549.70 156.245 17
0 1 1 3658.81 158.920 18
0 -1 1 2964.65 149.397 7
0 1 1 2825.62 148.141 7
0 -1 1 3911.00 162.825 32
0 -1 -1 3707.23 155.700 32
0 -1 1 3929.24 145.189 29
0 -1 1 3742.77 159.694 28
0 -1 1 3856.08 160.098 27
0 1 1 3772.15 163.490 26
0 -1 -1 3445.80 157.101 28
0 1 1 3525.86 156.199 28
0 1 1 3547.78 156.908 27
0 1 1 3500.64 155.310 24
0 -1 1 3525.53 158.327 24
0 1 1 3119.72 159.013 19
0 1 1 3321.67 157.237 20
0 1 1 3219.34 159.156 10
0 1 1 3373.44 156.282 11
0 1 1 3524.98 158.958 9
0 1 1 3014.34 147.800 1
0 -1 -1 3071.88 148.469 1
0 -1 1 3168.27 149.410 1
0 1 -1 3056.48 148.900 1
0 -1 2 3321.94 187.413 5
0 1 2 3427.95 186.037 6
0 -1 2 3365.76 184.976 6
0 1 2 3170.69 184.101 5
0 1 2 4213.56 161.877 34
0 1 -2 4006.15 179.299 34
0 1 2 4110.10 199.126 19
0 -1 2 4375.25 179.716 32
0 -1 -2 4010.78 163.513 32
0 1 2 3888.76 210.899 30
0 -1 2 3959.07 211.395 30
0 -1 2 4258.52 194.288 29
0 1 2 3487.46 216.362 29
0 -1 2 3873.67 208.564 27
0 1 2 3977.86 205.857 27
0 1 2 3956.53 208.582 28
0 1 2 4142.97 201.712 26
0 -1 2 3793.38 209.152 28
0 -1 2 3897.76 205.935 24
0 1 2 3698.44 203.677 24
0 -1 2 3748.92 180.261 23
0 -1 2 3464.23 190.046 2
0 1 2 3526.87 188.761 3
0 -1 2 3289.89 188.383 3
0 1 2 3508.30 190.050 2
0 -1 2 3480.86 190.112 1
0 1 2 3454.06 190.180 1
0 -1 2 3385.01 189.568 7
0 1 2 3421.28 187.043 7
0 1 2 3996.78 195.404 9
0 1 2 3465.26 186.643 13
0 -1 2 3592.02 179.270 13
0 -1 2 3559.67 183.582 12
0 1 3 41439.0 1731.50 5
0 1 3 42139.8 1729.39 6
0 -1 3 44696.2 1734.89 6
0 -1 3 38530.6 1732.57 5
0 -1 3 51358.2 1744.75 31
0 -1 3 54093.1 1705.68 32
0 1 3 48622.9 1766.43 30
0 -1 3 49635.4 1768.45 30
0 -1 3 51223.1 1751.01 29
0 1 3 46966.6 1764.53 29
0 -1 3 46717.6 1760.74 27
0 1 3 51751.6 1752.58 26
0 -1 3 48538.5 1743.61 26
0 1 3 45906.4 1759.17 28
0 -1 3 46880.2 1759.97 28
0 1 3 46370.5 1758.50 27
0 -1 3 45971.3 1755.26 24
0 1 3 47412.5 1753.88 24
0 -1 3 50210.7 1734.02 23
0 -1 3 42181.7 1736.22 1
0 -1 3 41470.7 1736.11 2
0 1 3 42051.7 1734.19 1
0 1 3 40803.5 1732.32 3
0 1 3 40898.8 1733.76 2
0 -1 3 41341.7 1734.35 3
0 1 -3 47697.0 1704.91 34
0 -1 3 42089.3 1737.35 7
0 1 3 41464.5 1732.24 7
0 1 3 47148.4 1738.88 9
0 -1 3 44801.1 1729.08 12
0 1 3 45264.2 1735.96 13
0 -1 3 44506.3 1726.56 13
0 -1 4 7367.59 388.863 5
0 1 4 8054.87 384.914 6
0 -1 4 9410.67 401.552 6
0 1 4 8157.99 391.107 5
0 -1 4 7811.48 390.101 31
0 1 4 7752.30 425.598 30
0 1 4 7363.17 423.116 29
0 -1 4 7668.79 428.879 30
0 -1 4 7872.18 410.893 29
0 -1 4 7861.68 418.909 27
0 1 4 7592.39 400.010 26
0 -1 4 8086.39 397.575 26
0 -1 4 7768.39 419.812 28
0 1 4 7668.13 420.559 28
0 1 4 7516.18 417.162 27
0 -1 4 8416.97 386.394 23
0 -1 4 7369.50 417.004 24
0 1 4 7991.82 415.568 24
0 -1 4 7796.32 393.680 3
0 1 4 8353.91 398.707 3
0 1 4 8165.81 398.124 2
0 -1 4 8414.54 398.809 1
0 1 4 8362.04 398.247 1
0 -1 4 8296.01 399.745 2
0 1 -4 7133.05 318.711 34
0 1 4 7646.85 392.093 7
0 -1 4 8202.04 400.232 7
0 -1 4 8414.17 380.489 8
0 1 4 8006.72 393.907 9
0 -1 4 8350.02 383.687 12
0 -1 4 7824.83 379.230 9
0 1 4 8032.22 386.424 13
0 -1 4 8221.24 378.333 13
0 1 5 4000.21 278.919 6
0 -1 5 4579.06 293.651 6
0 -1 5 4261.83 301.723 5
0 1 5 3961.92 284.030 5
0 1 5 5434.92 362.290 29
0 -1 5 6516.14 383.822 30
0 -1 5 5857.55 341.736 29
0 1 5 5825.19 349.430 28
0 1 5 5859.62 357.799 30
0 -1 5 4805.82 350.333 28
0 1 5 5301.04 318.178 26
0 -1 5 5424.50 312.031 26
0 -1 5 5389.78 311.007 23
0 1 5 5613.11 337.368 23
0 -1 5 5232.29 357.968 24
0 1 5 4582.09 333.352 24
0 1 5 3943.88 291.455 3
0 -1 5 4031.23 293.567 2
0 -1 5 4451.81 296.555 1
0 1 5 4024.57 289.538 1
0 -1 5 4388.56 296.988 3
0 1 5 4022.16 292.619 2
0 -1 5 5770.58 320.362 31
0 1 5 6330.60 322.983 31
0 -1 5 4855.35 281.670 8
0 -1 5 4343.61 307.567 7
0 1 5 3903.23 291.740 7
0 1 5 4341.84 284.525 9
0 -1 5 4540.20 279.534 9
0 -1 5 4461.74 281.894 12
0 -1 5 4827.30 288.078 13
0 1 5 4647.04 288.367 13
0 -1 6 25130.6 1061.98 5
0 -1 6 27903.0 1071.53 6
0 1 6 26395.5 1058.17 6
0 1 6 26465.7 1063.23 5
0 -1 6 24160.7 1073.90 29
0 1 6 23191.9 1089.55 29
0 -1 6 23200.4 1094.02 28
0 1 6 23751.7 1111.82 30
0 -1 6 23720.4 1115.59 30
0 1 6 23010.5 1097.25 28
0 -1 6 22740.0 1062.53 26
0 1 6 24156.9 1060.30 26
0 -1 6 21720.8 1086.24 24
0 1 6 24885.1 1092.50 24
0 -1 6 26566.2 1058.70 23
0 1 6 25637.1 1083.22 23
0 -1 6 26408.9 1071.46 1
0 1 6 26768.5 1073.44 1
0 1 6 25566.0 1067.81 2
0 -1 6 25507.7 1067.65 2
0 1 6 26726.4 1069.99 31
0 -1 6 25544.6 1062.97 31
0 -1 6 25067.5 1067.90 7
0 1 6 25132.2 1061.76 7
0 -1 6 26235.4 1050.93 8
0 -1 6 25950.2 1050.42 13
0 1 6 25251.9 1053.57 13
0 1 -6 24671.3 967.107 14
0 1 6 26642.3 1058.85 9
0 -1 6 25771.3 1051.54 9
0 1 7 17747.0 857.026 30
0 -1 7 17592.1 808.107 29
0 -1 7 18738.6 857.955 30
0 1 7 16696.4 836.866 29
0 -1 7 18224.9 841.701 28
0 -1 7 17867.0 790.257 26
0 1 7 16630.5 788.553 26
0 -1 7 16766.4 761.103 9
0 1 7 17438.7 767.648 9
0 1 7 17904.5 805.097 23
0 -1 7 18531.4 774.366 23
0 -1 7 16658.2 821.682 24
0 1 7 17717.8 825.106 24
0 -1 7 14753.0 766.570 2
0 1 7 15418.9 765.421 2
0 1 7 14420.8 756.881 1
0 -1 7 15057.9 766.022 1
0 1 7 15810.4 770.644 7
0 -1 7 15076.5 745.232 8
0 -1 7 15436.1 770.514 7
0 -1 7 17630.2 759.418 13
0 1 7 17257.6 768.141 13
0 -1 7 15052.8 758.361 4
0 1 7 14344.9 750.237 5
0 1 7 13757.3 748.572 4
0 1 7 17426.8 763.820 6
0 -1 7 17645.6 774.726 6
0 -1 7 14869.2 758.755 5
0 1 8 1896.70 337.813 29
0 -1 8 2173.38 365.478 30
0 -1 8 2296.58 335.274 29
0 1 8 2141.03 353.058 30
0 -1 8 2807.00 281.369 9
0 1 8 2979.32 292.640 9
0 1 8 2401.44 315.622 23
0 -1 8 2160.50 287.033 23
0 -1 8 2470.30 349.561 24
0 1 8 2377.72 348.166 24
0 1 8 2377.47 304.519 31
0 -1 8 2767.32 278.524 8
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23 -4 -8 721.594 214.609 21
-23 -4 8 773.979 306.125 32
-23 4 8 684.094 276.954 34
23 -4 -8 648.591 233.745 35
23 4 -8 729.367 223.992 35
-23 -4 8 407.320 295.213 34
-23 -4 7 3181.64 412.630 34
-23 4 7 2273.12 360.491 34
23 -4 -7 2162.86 307.750 35
23 4 -7 2722.53 312.375 35
-23 -4 7 2546.68 336.335 16
-23 4 7 2471.92 297.229 16
23 4 -7 2713.06 295.214 21
23 -4 -7 2682.24 296.133 21
-23 -4 7 3298.14 426.176 32
-23 4 7 2555.43 296.875 15
-23 -4 7 2485.67 336.154 15
-23 4 6 361.327 247.259 34
23 -4 -6 432.326 220.011 35
23 4 -6 543.434 205.037 35
-23 -4 6 656.963 288.694 34
-23 4 6 577.135 219.056 16
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-23 -4 6 757.554 310.480 32
-23 4 6 364.828 203.221 15
-23 -4 6 441.945 223.980 15
23 4 -5 4239.89 315.020 7
23 -4 -5 4107.09 319.517 7
23 -4 -5 3476.48 353.564 35
23 4 -5 3081.15 333.286 35
-23 4 5 4102.62 365.017 16
-23 -4 5 4000.09 390.973 16
-23 -4 5 3832.02 437.264 32
-23 4 5 4417.23 369.362 15
-23 -4 5 3885.03 389.788 15
23 4 -4 75.5322 145.033 7
23 -4 -4 207.408 153.981 7
23 -4 -4-143.726 193.578 35
23 4 -4 133.287 174.140 35
-23 4 4 97.7772 189.175 16
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-23 4 4 53.1397 183.037 15
23 4 -3 219.935 132.135 7
-23 4 3 302.453 189.749 16
-23 4 3 382.857 180.432 15
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23 4 -3 248.898 174.385 35
23 -4 -3 453.049 194.963 35
-23 4 2 6746.25 431.979 16
-23 -5 11 2555.08 349.367 30
23 -5 -10 9078.14 459.370 21
-23 -5 10 9067.94 571.316 32
-23 -5 10 7475.35 517.839 27
-23 -5 9 2875.77 367.772 32
-23 5 9 2778.18 268.539 16
23 -5 -9 2356.66 252.991 21
23 5 -9 2532.49 283.770 35
23 -5 -8 5641.62 386.502 21
-23 5 8 6025.23 404.785 16
-23 -5 8 6557.15 524.105 32
-23 5 7 4851.44 365.198 16
-23 -5 7 5350.57 504.381 32
23 5 -7 4483.31 372.726 35
23 -5 -6 3618.07 299.051 7
-23 5 6 4547.06 353.712 16
23 5 -6 3791.84 329.677 35
-23 -5 6 4828.75 469.372 32
-23 5 6 4383.44 347.102 15
-23 5 5 5590.60 376.556 16
-23 5 5 5290.44 375.036 15
-23 -5 5 5381.98 473.763 32
-23 5 4 460.516 176.220 16
-23 -5 4 680.376 265.935 32
-23 -6 9 2142.11 333.534 32
-23 -6 8 2304.01 348.467 32
-23 -6 8-70.6839 270.087 30
-23 -6 7 688.902 288.102 32
-23 -6 6 619.523 279.223 32
-23 -6 5 2386.22 341.115 32
23 -6 -4 1530.07 187.498 6
23 -6 -3 3438.07 249.161 6
-23 -7 8 14143.5 808.142 32
-23 -7 7 1005.92 286.716 32
-23 -7 6 4246.07 407.350 32
23 -7 -4 348.185 130.041 6
24 0 -11-109.623 147.006 21
-24 0 11-46.8889 207.372 30
-24 0 11 141.019 160.517 3
24 0 -10 12694.6 612.569 35
-24 0 10 12267.2 637.074 27
-24 0 9-9.01321 187.746 16
24 0 -9-16.4205 159.065 21
-24 0 9 22.2902 235.809 30
24 0 -9-9.22375 194.405 35
24 0 -8 10208.7 625.010 35
-24 0 8 11647.4 638.147 16
24 0 -8 11717.3 613.866 21
24 0 -7 90.9710 165.697 21
-24 0 7 290.391 199.002 15
24 0 -7-46.8096 201.148 35
-24 0 7 159.591 202.827 16
24 0 -6 10495.2 532.593 7
-24 0 6 10197.2 591.076 15
24 0 -6 8377.16 559.653 35
-24 0 6 10290.7 591.015 16
24 0 -5 90.7317 129.808 7
-24 0 5-52.9203 186.257 16
-24 0 5-123.061 191.618 15
24 0 -5 77.6169 180.707 35
-24 0 4 1418.39 238.591 16
24 1 -11 4635.27 328.665 21
24 -1 -11 4531.18 327.459 21
-24 1 11 8540.73 390.427 3
-24 -1 11 8476.94 400.185 3
24 1 -10 2544.10 259.204 21
24 -1 -10 2648.80 260.587 21
24 -1 -10 2348.66 276.366 35
24 1 -10 1801.22 262.358 35
-24 1 10 593.813 253.261 30
-24 -1 10 561.504 271.075 30
-24 -1 10 1899.91 295.077 27
-24 1 9 209.122 186.543 16
-24 -1 9 197.948 191.898 16
24 1 -9 113.193 164.776 21
24 -1 -9 225.185 169.251 21
-24 1 9 116.894 219.207 30
-24 -1 9-22.5687 235.573 30
24 -1 -9 118.559 191.162 35
24 1 -9 72.1907 185.784 35
24 1 -8 343.991 180.187 21
24 -1 -8 359.729 181.777 21
24 -1 -8 465.747 210.947 35
24 1 -8 36.8348 189.857 35
-24 1 8 378.382 201.630 16
-24 -1 8 297.477 206.599 16
-24 1 7 643.607 210.031 15
-24 -1 7 597.020 216.756 15
24 -1 -7 621.056 210.540 35
24 1 -7 768.215 217.243 35
-24 1 7 546.902 216.199 16
-24 -1 7 619.784 219.573 16
24 1 -6 584.073 162.726 7
24 -1 -6 618.342 167.150 7
-24 1 6 535.006 209.801 15
-24 -1 6 577.576 218.644 15
24 -1 -6 486.515 207.293 35
24 1 -6 496.887 203.522 35
-24 1 6 751.101 230.370 16
-24 -1 6 808.328 219.061 16
24 1 -5 1163.36 186.801 7
-24 1 5 1008.53 231.319 16
-24 -1 5 998.733 222.563 16
24 -1 -5 1007.63 219.986 35
24 1 -5 915.272 206.392 35
-24 1 5 1149.91 230.285 15
-24 -1 5 1370.92 248.112 15
-24 1 4 205.314 172.239 16
-24 -1 4 104.785 179.271 16
24 2 -10 9241.57 431.288 21
24 -2 -10 9189.44 421.124 21
-24 2 9 130.043 171.070 16
-24 -2 9 172.750 182.494 16
24 2 -9 115.065 157.979 21
24 -2 -9 235.115 155.244 21
-24 2 9 58.4386 206.552 30
-24 -2 9 66.0538 232.104 30
24 -2 -9 320.917 186.753 35
24 2 -9 110.745 180.336 35
24 2 -8 16865.2 784.612 21
24 -2 -8 15911.4 776.922 21
24 -2 -8 14706.3 790.795 35
24 2 -8 13475.5 776.845 35
-24 2 8 17962.0 812.315 16
-24 -2 8 17982.0 827.702 16
-24 2 7 483.115 198.959 15
24 -2 -7 381.266 196.710 35
24 2 -7 276.282 185.796 35
-24 2 7 628.655 198.480 16
-24 -2 7 422.591 199.806 16
24 2 -6 12759.4 617.433 7
-24 2 6 13398.2 674.833 16
-24 -2 6 13508.9 687.614 16
24 -2 -6 11420.3 657.097 35
24 2 -6 11340.8 649.155 35
-24 2 6 13207.7 676.395 15
-24 2 5 4095.37 332.827 16
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-24 -3 9-164.077 227.573 30
-24 3 9 123.030 152.844 16
24 3 -9 166.533 146.831 21
24 -3 -9 13.5044 141.502 21
-24 3 8 2396.25 249.860 16
-24 -3 8 1868.26 258.274 16
-24 -3 8 2172.08 311.801 32
24 3 -8 2035.19 228.210 21
-24 3 7 722.475 190.156 16
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-24 -3 7 925.446 274.971 32
-24 3 6 81.9939 155.030 16
-24 -3 6 183.473 167.544 16
0 0 0 0.00 0.00 0
TITL NEtDyWO4_auto in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184 19.707256 18.926824 17.236351 90.0000 110.7754 90.0000
ZERR 3.00 0.000272 0.000265 0.000213 0.0000 0.0015 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O P Cl Dy
UNIT 300.00 300.00 12.00 12.00 3.00 3.00 3.00
REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum 87790
_shelx_res_file
;
TITL PPh4LuWo4_auto in P21/c #14
shelx.res
created by SHELXL-2019/3 at 13:12:41 on 22-Jan-2024
CELL 1.54184 19.68818 18.94519 17.21393 90 110.8107 90
ZERR 4 0.0003 0.00101 0.00025 0 0.0015 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O P Cl Lu
UNIT 160 176 16 64 20 48 4
L.S. 15
LIST 4
FMAP 2
PLAN 50
MERG 2
ACTA
BOND $H
CONF
TEMP -173
HTAB C26 O44
HTAB C14 O22
HTAB C43B Cl12
HTAB C20 Cl1A
HTAB C34 O31
HTAB C19 O21
EQIV $1 -x+1, -y+1, -z+1
HTAB C43B Cl32_$1
EQIV $2 -x, y-1/2, -z+1/2
HTAB C40 Cl11_$2
EQIV $3 -x, -y+1, -z
HTAB C23 Cl3A_$3
EQIV $4 -x+1, y+1/2, -z+1/2
HTAB C33 Cl33_$4
EQIV $5 x, -y+1/2, z+1/2
HTAB C50 O23_$5
HTAB C49 N2_$5
HTAB C49 Cl21_$5
EQIV $6 1-x, y-1/2, -z+1/2
HTAB C17 O33_$6
HTAB C17 N3_$6
DFIX 1.75 0.001 C42 CL1a
SADI 0.005 C42 CL1A C42 CL2A C42 CL3A
DFIX 1.75 0.001 C42 CL1B C42 CL2B C42 CL3B
REM SADI 0.005 C42 CL1A C42 CL2A C42 CL3A C42 CL1B C42 CL2B C42 CL3B
WGHT 0.053200 11.406599
FVAR 1.55500 0.86785 0.62154
LU1 7 0.308118 0.523396 0.241166 11.00000 0.02115 0.02505 =
0.02073 -0.00134 0.01006 -0.00046
PART 1
CL1A 6 0.092118 0.365097 0.073790 21.00000 0.03201 0.05883 =
0.02843 -0.01286 0.00783 -0.00525
CL2A 6 0.035721 0.344187 0.203311 21.00000 0.03379 0.08542 =
0.03093 0.00694 0.00677 -0.02661
CL3A 6 0.033393 0.483082 0.133217 21.00000 0.02649 0.04391 =
0.09897 -0.01435 0.00007 0.01232
PART 2
CL1B 6 0.070894 0.323901 0.108403 -21.00000 0.13338
CL2B 6 0.020806 0.402092 0.213973 -21.00000 0.07068
CL3B 6 0.043289 0.476278 0.097221 -21.00000 0.07518
PART 3
C43A 1 0.320774 0.401981 0.514638 31.00000 0.03511 0.09796 =
0.02226 -0.00716 0.00967 -0.00442
AFIX 137
H43A 2 0.306414 0.417250 0.560985 31.00000 -1.50000
H43B 2 0.356357 0.435244 0.507796 31.00000 -1.50000
H43C 2 0.342436 0.354796 0.526273 31.00000 -1.50000
AFIX 0
PART 4
C43B 1 0.305018 0.440196 0.499937 -31.00000 0.04973 0.09633 =
0.02769 -0.00916 0.01816 -0.02733
AFIX 137
H43D 2 0.288628 0.443234 0.547341 -31.00000 -1.50000
H43E 2 0.307662 0.487720 0.478709 -31.00000 -1.50000
H43F 2 0.353186 0.418203 0.517715 -31.00000 -1.50000
AFIX 0
PART 0
P3 5 0.464861 0.607140 0.365664 11.00000 0.02412 0.03219 =
0.02514 -0.00770 0.01221 -0.00232
O32 4 0.423646 0.471771 0.276934 11.00000 0.02386 0.02678 =
0.03041 -0.00021 0.01269 0.00098
O42 4 0.189590 0.473072 0.200576 11.00000 0.02657 0.03891 =
0.02798 0.00099 0.00977 -0.00663
N2 3 0.331651 0.523889 0.029772 11.00000 0.04384 0.03486 =
0.02464 -0.00262 0.02055 -0.00578
O12 4 0.249282 0.575233 0.324405 11.00000 0.03042 0.03944 =
0.02893 -0.00360 0.01728 0.00373
O11 4 0.234333 0.603858 0.156678 11.00000 0.02694 0.02760 =
0.02824 0.00229 0.01059 0.00309
O41 4 0.316813 0.441950 0.338230 11.00000 0.02499 0.02796 =
0.02679 0.00272 0.01154 -0.00450
O24 4 0.345948 0.387726 0.041362 11.00000 0.04710 0.03448 =
0.03300 -0.00242 0.01847 0.00669
C12 1 0.178731 0.632790 0.390472 11.00000 0.03641 0.03670 =
0.04661 -0.01112 0.02541 -0.00370
O33 4 0.496999 0.681900 0.359628 11.00000 0.04112 0.03253 =
0.04855 -0.01486 0.02744 -0.00869
O23 4 0.224557 0.438263 -0.017041 11.00000 0.03784 0.03912 =
0.02586 -0.00405 0.00950 -0.00368
O34 4 0.487804 0.595680 0.462074 11.00000 0.03347 0.06216 =
0.02390 -0.00602 0.01045 0.00129
O13 4 0.114128 0.671044 0.103915 11.00000 0.03363 0.04809 =
0.04359 0.00666 0.01328 0.00807
C19 1 0.290896 0.263566 0.158091 11.00000 0.07106 0.04709 =
0.08751 0.00131 0.04778 -0.01817
AFIX 43
H19A 2 0.286095 0.311037 0.139117 11.00000 -1.20000
AFIX 0
O22 4 0.369985 0.578975 0.159094 11.00000 0.02606 0.02760 =
0.02356 -0.00092 0.01173 -0.00265
C31 1 0.485928 0.496746 0.295672 11.00000 0.02624 0.03310 =
0.02350 -0.00025 0.01375 0.00153
C40 1 0.026047 0.145026 0.060910 11.00000 0.03045 0.04625 =
0.03684 -0.00081 0.01842 -0.00051
AFIX 43
H40A 2 0.009692 0.157753 0.104700 11.00000 -1.20000
AFIX 0
O31 4 0.384701 0.604003 0.324914 11.00000 0.02566 0.03012 =
0.02646 -0.01071 0.01014 -0.00146
O14 4 0.228219 0.736671 0.154502 11.00000 0.04233 0.03037 =
0.04600 0.00135 0.01915 0.00074
C15 1 0.238629 0.157744 0.188725 11.00000 0.02623 0.03327 =
0.04398 -0.00536 0.01879 -0.00426
O21 4 0.295455 0.446036 0.137844 11.00000 0.03717 0.02378 =
0.02709 -0.00296 0.01518 -0.00453
C21 1 0.362922 0.572660 0.085336 11.00000 0.02838 0.02597 =
0.02835 0.00238 0.01556 0.00097
C13 1 0.103404 0.658111 0.018038 11.00000 0.03757 0.06207 =
0.04097 0.01161 0.00425 -0.00054
AFIX 137
H13A 2 0.064326 0.688502 -0.017253 11.00000 -1.50000
H13B 2 0.090173 0.608526 0.004732 11.00000 -1.50000
H13C 2 0.148406 0.668492 0.008115 11.00000 -1.50000
AFIX 0
O44 4 0.302050 0.312402 0.359203 11.00000 0.03865 0.03050 =
0.04939 0.00039 0.01029 -0.00376
C16 1 0.306408 0.125847 0.217456 11.00000 0.03504 0.04052 =
0.05411 -0.01093 0.02162 0.00121
AFIX 43
H16A 2 0.311920 0.079182 0.239017 11.00000 -1.20000
AFIX 0
C20 1 0.230839 0.226710 0.159495 11.00000 0.04190 0.03766 =
0.07972 0.00594 0.03069 -0.00208
AFIX 43
H20A 2 0.184328 0.248461 0.140523 11.00000 -1.20000
AFIX 0
C38 1 0.004042 0.134337 -0.085054 11.00000 0.04232 0.04791 =
0.03642 0.00127 0.01358 0.00081
AFIX 43
H38A 2 -0.027983 0.138171 -0.141144 11.00000 -1.20000
AFIX 0
C47 1 0.188866 -0.101963 0.177038 11.00000 0.04300 0.02767 =
0.03481 -0.00691 0.01115 -0.00146
AFIX 43
H47A 2 0.182281 -0.138391 0.137095 11.00000 -1.20000
AFIX 0
CL31 6 0.528152 0.483605 0.165176 11.00000 0.06605 0.09433 =
0.03397 0.00424 0.03008 0.03257
C39 1 -0.019824 0.151706 -0.021347 11.00000 0.03288 0.05855 =
0.04412 0.00118 0.01721 0.00380
AFIX 43
H39A 2 -0.068044 0.168384 -0.033791 11.00000 -1.20000
AFIX 0
C32 1 0.537966 0.451364 0.265417 11.00000 0.02345 0.03451 =
0.03635 -0.00833 0.01275 0.00069
N3 3 0.514727 0.555322 0.333591 11.00000 0.02262 0.03470 =
0.03109 -0.00962 0.01157 -0.00255
C41 1 0.161486 0.422588 0.223978 11.00000 0.02307 0.03779 =
0.02654 -0.00352 0.01297 -0.00523
C34 1 0.437246 0.580603 0.502201 11.00000 0.05677 0.07932 =
0.03585 0.00465 0.02621 0.00412
AFIX 137
H34A 2 0.447691 0.533922 0.528283 11.00000 -1.50000
H34B 2 0.387764 0.581141 0.461067 11.00000 -1.50000
H34C 2 0.441577 0.616397 0.544800 11.00000 -1.50000
AFIX 0
CL32 6 0.629967 0.457696 0.329365 11.00000 0.02444 0.04229 =
0.04889 -0.00555 0.01474 0.00256
CL23 6 0.459833 0.683732 0.125371 11.00000 0.04731 0.04965 =
0.04774 -0.00742 0.02362 -0.02084
P4 5 0.267569 0.388427 0.352921 11.00000 0.02574 0.03091 =
0.02359 -0.00025 0.00902 -0.00579
CL21 6 0.318940 0.692626 -0.003448 11.00000 0.06033 0.03131 =
0.04435 0.00608 0.01967 0.00296
P2 5 0.300130 0.451861 0.053811 11.00000 0.03239 0.02670 =
0.02207 -0.00251 0.01174 -0.00158
CL22 6 0.430608 0.605197 -0.025685 11.00000 0.07498 0.04079 =
0.05631 -0.00361 0.05180 -0.00757
CL11 6 0.128296 0.709955 0.386635 11.00000 0.07431 0.03632 =
0.08375 -0.00979 0.06242 0.00152
P1 5 0.193351 0.665791 0.170256 11.00000 0.03073 0.02892 =
0.03771 0.00215 0.01683 0.00432
CL12 6 0.252545 0.630506 0.486173 11.00000 0.04660 0.09894 =
0.03633 -0.02478 0.02136 -0.01368
P5 5 0.158052 0.110867 0.183731 11.00000 0.02509 0.02394 =
0.03503 -0.00088 0.01476 -0.00028
CL33 6 0.513736 0.361104 0.259319 11.00000 0.04220 0.03581 =
0.10296 -0.02494 0.03521 -0.00478
C17 1 0.366121 0.163042 0.214285 11.00000 0.03434 0.06369 =
0.08881 -0.02392 0.03298 -0.00962
AFIX 43
H17A 2 0.412707 0.141448 0.232801 11.00000 -1.20000
AFIX 0
CL13 6 0.123031 0.557723 0.386944 11.00000 0.03741 0.03751 =
0.05529 -0.00176 0.02876 -0.00332
O43 4 0.256543 0.399963 0.438041 11.00000 0.03286 0.05615 =
0.02776 -0.00286 0.01272 -0.01348
C27 1 0.128215 0.226596 0.367643 11.00000 0.06941 0.03586 =
0.05412 -0.01385 0.03424 -0.00473
AFIX 43
H27A 2 0.152949 0.262532 0.405660 11.00000 -1.20000
AFIX 0
C24 1 0.359693 0.379665 -0.034696 11.00000 0.06176 0.05943 =
0.04234 -0.00480 0.02895 0.01944
AFIX 137
H24A 2 0.400407 0.347059 -0.025809 11.00000 -1.50000
H24B 2 0.371812 0.425675 -0.052334 11.00000 -1.50000
H24C 2 0.316239 0.360759 -0.077846 11.00000 -1.50000
AFIX 0
C18 1 0.358071 0.230895 0.184495 11.00000 0.05762 0.06480 =
0.10976 -0.02514 0.05802 -0.02781
AFIX 43
H18A 2 0.399159 0.255730 0.181982 11.00000 -1.20000
AFIX 0
C22 1 0.393681 0.634819 0.047864 11.00000 0.04691 0.03005 =
0.03581 -0.00316 0.02453 -0.00400
C37 1 0.074882 0.111232 -0.067307 11.00000 0.05099 0.03960 =
0.03810 0.00281 0.02670 0.00324
AFIX 43
H37A 2 0.091711 0.100427 -0.111267 11.00000 -1.20000
AFIX 0
C42 1 0.082317 0.404350 0.161421 11.00000 0.02612 0.04495 =
0.03033 0.00059 0.00996 -0.00378
C35 1 0.095611 0.119722 0.078411 11.00000 0.02830 0.02945 =
0.03323 0.00353 0.01384 0.00177
C11 1 0.206669 0.625144 0.316097 11.00000 0.02740 0.03482 =
0.03446 -0.00816 0.01788 -0.00517
C33 1 0.473751 0.741646 0.397489 11.00000 0.04703 0.03487 =
0.04563 -0.01491 0.01786 -0.00148
AFIX 137
H33A 2 0.498876 0.784439 0.390338 11.00000 -1.50000
H33B 2 0.485591 0.732526 0.456890 11.00000 -1.50000
H33C 2 0.421165 0.748114 0.370676 11.00000 -1.50000
AFIX 0
N1 3 0.179858 0.671397 0.257779 11.00000 0.03970 0.03591 =
0.04594 -0.00498 0.02536 0.00440
N4 3 0.185669 0.380053 0.287652 11.00000 0.02696 0.03954 =
0.02865 0.00423 0.00756 -0.00854
C26 1 0.156828 0.201587 0.309435 11.00000 0.04378 0.03507 =
0.04930 -0.00959 0.02633 -0.00575
AFIX 43
H26A 2 0.199860 0.221571 0.305818 11.00000 -1.20000
AFIX 0
C36 1 0.120554 0.104010 0.013682 11.00000 0.03490 0.03830 =
0.03961 0.00427 0.02050 0.00214
AFIX 43
H36A 2 0.169085 0.088357 0.025862 11.00000 -1.20000
AFIX 0
C45 1 0.179448 0.020132 0.210001 11.00000 0.03187 0.02452 =
0.03254 -0.00160 0.01273 0.00127
C25 1 0.121175 0.146780 0.256695 11.00000 0.03025 0.02498 =
0.03560 -0.00172 0.01607 0.00037
C46 1 0.169475 -0.033068 0.150825 11.00000 0.03782 0.02936 =
0.03033 -0.00054 0.01157 0.00292
AFIX 43
H46A 2 0.149630 -0.022265 0.093221 11.00000 -1.20000
AFIX 0
C30 1 0.057861 0.117769 0.261521 11.00000 0.03990 0.03908 =
0.03845 -0.00032 0.02191 -0.00341
AFIX 43
H30A 2 0.034868 0.079325 0.226658 11.00000 -1.20000
AFIX 0
C28 1 0.064099 0.199240 0.370082 11.00000 0.07096 0.03801 =
0.05155 0.00177 0.04392 0.00923
AFIX 43
H28A 2 0.044067 0.217793 0.408527 11.00000 -1.20000
AFIX 0
C48 1 0.217540 -0.117824 0.260436 11.00000 0.06309 0.03378 =
0.03895 0.00659 0.02386 0.01299
AFIX 43
H48A 2 0.228090 -0.165482 0.277662 11.00000 -1.20000
AFIX 0
C29 1 0.028473 0.145018 0.317178 11.00000 0.04579 0.04769 =
0.04965 0.00326 0.03034 -0.00168
AFIX 43
H29A 2 -0.015810 0.126713 0.319146 11.00000 -1.20000
AFIX 0
C14 1 0.305414 0.746716 0.195667 11.00000 0.04208 0.03456 =
0.06522 -0.00939 0.02388 -0.00318
AFIX 137
H14A 2 0.320509 0.789805 0.174748 11.00000 -1.50000
H14B 2 0.331454 0.706144 0.184517 11.00000 -1.50000
H14C 2 0.316698 0.751020 0.255688 11.00000 -1.50000
AFIX 0
C50 1 0.210928 0.003988 0.293729 11.00000 0.06505 0.03785 =
0.02953 -0.00653 0.01684 0.00601
AFIX 43
H50A 2 0.218762 0.040381 0.333944 11.00000 -1.20000
AFIX 0
C49 1 0.231142 -0.064783 0.319483 11.00000 0.08217 0.03984 =
0.03102 0.00578 0.02107 0.02098
AFIX 43
H49A 2 0.254012 -0.075361 0.376863 11.00000 -1.20000
AFIX 0
C23 1 0.167418 0.487611 -0.023786 11.00000 0.03960 0.06328 =
0.03593 -0.00007 0.01019 0.00806
AFIX 137
H23A 2 0.121274 0.469135 -0.062383 11.00000 -1.50000
H23B 2 0.178200 0.532806 -0.044585 11.00000 -1.50000
H23C 2 0.163766 0.494584 0.031007 11.00000 -1.50000
AFIX 0
C44 1 0.378330 0.304411 0.377441 11.00000 0.04419 0.04077 =
0.11420 -0.01577 0.01031 0.00586
AFIX 137
H44A 2 0.389015 0.255147 0.368709 11.00000 -1.50000
H44B 2 0.404772 0.317577 0.435429 11.00000 -1.50000
H44C 2 0.393517 0.335028 0.340694 11.00000 -1.50000
AFIX 0
HKLF 4
REM PPh4LuWo4_auto in P21/c #14
REM wR2 = 0.1077, GooF = S = 1.084, Restrained GooF = 1.085 for all data
REM R1 = 0.0401 for 10535 Fo > 4sig(Fo) and 0.0445 for all 11789 data
REM 735 parameters refined using 7 restraints
END
WGHT 0.0532 11.4192
REM Highest difference peak 1.318, deepest hole -1.066, 1-sigma level 0.106
Q1 1 0.0140 0.4280 0.2284 11.00000 0.05 1.32
Q2 1 0.3072 0.5661 0.2406 11.00000 0.05 1.14
Q3 1 0.0676 0.3295 0.1391 11.00000 0.05 1.00
Q4 1 0.0995 0.7280 0.3210 11.00000 0.05 0.99
Q5 1 0.1222 0.1079 0.1324 11.00000 0.05 0.80
Q6 1 0.2857 0.5240 0.1895 11.00000 0.05 0.78
Q7 1 0.4744 0.6000 0.0195 11.00000 0.05 0.73
Q8 1 0.3011 0.4699 0.2526 11.00000 0.05 0.73
Q9 1 0.2201 0.6502 0.4351 11.00000 0.05 0.72
Q10 1 0.3172 0.4841 0.3195 11.00000 0.05 0.69
Q11 1 0.0973 0.5702 0.3226 11.00000 0.05 0.68
Q12 1 0.3422 0.5228 0.2777 11.00000 0.05 0.66
Q13 1 0.2504 0.5220 0.2459 11.00000 0.05 0.63
Q14 1 0.5399 0.3539 0.3425 11.00000 0.05 0.61
Q15 1 0.3006 0.4836 0.1630 11.00000 0.05 0.60
Q16 1 0.3336 0.5479 0.3247 11.00000 0.05 0.59
Q17 1 0.3575 0.6942 0.0350 11.00000 0.05 0.59
Q18 1 0.1534 0.7124 0.1098 11.00000 0.05 0.58
Q19 1 0.4891 0.6750 0.1787 11.00000 0.05 0.57
Q20 1 0.2777 0.5868 0.1935 11.00000 0.05 0.57
Q21 1 0.2237 0.3879 0.3180 11.00000 0.05 0.56
Q22 1 0.2120 0.6794 0.1358 11.00000 0.05 0.55
Q23 1 0.3206 0.4610 0.2830 11.00000 0.05 0.55
Q24 1 0.3425 0.6865 -0.0390 11.00000 0.05 0.55
Q25 1 0.3265 0.5883 0.2836 11.00000 0.05 0.54
Q26 1 0.5037 0.4377 0.1739 11.00000 0.05 0.52
Q27 1 0.3178 0.5257 0.1287 11.00000 0.05 0.52
Q28 1 0.1242 0.6700 0.0642 11.00000 0.05 0.51
Q29 1 0.1458 0.1177 0.2295 11.00000 0.05 0.49
Q30 1 0.3640 0.5237 0.2284 11.00000 0.05 0.49
Q31 1 0.3617 0.5709 0.2947 11.00000 0.05 0.47
Q32 1 0.6008 0.4575 0.2701 11.00000 0.05 0.46
Q33 1 0.2793 0.5589 0.2997 11.00000 0.05 0.46
Q34 1 0.2700 0.4682 0.1886 11.00000 0.05 0.45
Q35 1 0.2611 0.7424 0.2127 11.00000 0.05 0.45
Q36 1 0.1737 -0.1126 0.2172 11.00000 0.05 0.45
Q37 1 0.1540 0.6653 0.2016 11.00000 0.05 0.45
Q38 1 0.2116 0.2078 0.1044 11.00000 0.05 0.43
Q39 1 0.3107 0.6264 0.2402 11.00000 0.05 0.43
Q40 1 0.2264 0.6764 0.2167 11.00000 0.05 0.42
Q41 1 0.5206 0.4103 0.2391 11.00000 0.05 0.42
Q42 1 0.1201 0.1949 0.2649 11.00000 0.05 0.41
Q43 1 0.4041 0.5199 0.2994 11.00000 0.05 0.41
Q44 1 0.2979 0.5239 0.3589 11.00000 0.05 0.41
Q45 1 0.2567 0.6793 0.4491 11.00000 0.05 0.40
Q46 1 0.2766 0.4319 0.3339 11.00000 0.05 0.40
Q47 1 0.0883 0.2425 0.3149 11.00000 0.05 0.40
Q48 1 0.4981 0.5473 0.3597 11.00000 0.05 0.40
Q49 1 0.0698 0.3413 0.2431 11.00000 0.05 0.40
Q50 1 0.3506 0.5271 0.0032 11.00000 0.05 0.39
;
_shelx_res_checksum 71630
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu Lu1 0.30812(2) 0.52340(2) 0.24117(2) 0.02160(7) Uani d 1 . .
Cl Cl1A 0.09212(6) 0.36510(8) 0.07379(7) 0.0405(4) Uani d 0.868(3) A 1
Cl Cl2A 0.03572(7) 0.34419(9) 0.20331(7) 0.0513(5) Uani d 0.868(3) A 1
Cl Cl3A 0.03339(8) 0.48308(8) 0.13322(16) 0.0625(6) Uani d 0.868(3) A 1
Cl Cl1B 0.0709(13) 0.3239(6) 0.1084(12) 0.133(8) Uiso d 0.132(3) A 2
Cl Cl2B 0.0208(5) 0.4021(7) 0.2140(7) 0.071(4) Uiso d 0.132(3) A 2
Cl Cl3B 0.0433(8) 0.4763(6) 0.0972(8) 0.075(5) Uiso d 0.132(3) A 2
C C43A 0.3208(6) 0.4020(17) 0.5146(8) 0.052(4) Uani d 0.62(5) B 3
H H43A 0.306414 0.417250 0.560985 0.078 Uiso calc 0.62(5) B 3
H H43B 0.356357 0.435244 0.507796 0.078 Uiso calc 0.62(5) B 3
H H43C 0.342436 0.354796 0.526273 0.078 Uiso calc 0.62(5) B 3
C C43B 0.3050(19) 0.440(3) 0.4999(15) 0.057(9) Uani d 0.38(5) B 4
H H43D 0.288628 0.443234 0.547341 0.085 Uiso calc 0.38(5) B 4
H H43E 0.307662 0.487720 0.478709 0.085 Uiso calc 0.38(5) B 4
H H43F 0.353186 0.418203 0.517715 0.085 Uiso calc 0.38(5) B 4
P P3 0.46486(5) 0.60714(5) 0.36566(6) 0.0262(2) Uani d 1 . .
O O32 0.42365(14) 0.47177(14) 0.27693(17) 0.0262(6) Uani d 1 . .
O O42 0.18959(15) 0.47307(15) 0.20058(17) 0.0311(6) Uani d 1 . .
N N2 0.3317(2) 0.52389(18) 0.0298(2) 0.0322(8) Uani d 1 . .
O O12 0.24928(15) 0.57523(15) 0.32441(16) 0.0311(6) Uani d 1 . .
O O11 0.23433(14) 0.60386(14) 0.15668(16) 0.0274(6) Uani d 1 . .
O O41 0.31681(14) 0.44195(14) 0.33823(16) 0.0259(5) Uani d 1 . .
O O24 0.34595(17) 0.38773(16) 0.04136(18) 0.0370(7) Uani d 1 . .
C C12 0.1787(2) 0.6328(2) 0.3905(3) 0.0370(10) Uani d 1 . .
O O33 0.49700(17) 0.68190(16) 0.35963(19) 0.0376(7) Uani d 1 . .
O O23 0.22456(16) 0.43826(16) -0.01704(17) 0.0348(6) Uani d 1 . .
O O34 0.48780(16) 0.59568(18) 0.46207(17) 0.0398(7) Uani d 1 . .
O O13 0.11413(17) 0.67104(18) 0.10392(19) 0.0419(7) Uani d 1 . .
C C19 0.2909(3) 0.2636(3) 0.1581(4) 0.0632(16) Uani d 1 . .
H H19A 0.286095 0.311037 0.139117 0.076 Uiso calc 1 . .
O O22 0.36999(14) 0.57898(14) 0.15909(15) 0.0250(5) Uani d 1 . .
C C31 0.4859(2) 0.4967(2) 0.2957(2) 0.0263(8) Uani d 1 . .
C C40 0.0260(2) 0.1450(2) 0.0609(3) 0.0361(9) Uani d 1 . .
H H40A 0.009692 0.157753 0.104700 0.043 Uiso calc 1 . .
O O31 0.38470(14) 0.60400(14) 0.32491(16) 0.0272(6) Uani d 1 . .
O O14 0.22822(17) 0.73667(16) 0.15450(19) 0.0386(7) Uani d 1 . .
C C15 0.2386(2) 0.1577(2) 0.1887(3) 0.0328(9) Uani d 1 . .
O O21 0.29546(15) 0.44604(14) 0.13784(16) 0.0283(6) Uani d 1 . .
C C21 0.3629(2) 0.5727(2) 0.0853(2) 0.0261(8) Uani d 1 . .
C C13 0.1034(3) 0.6581(3) 0.0180(3) 0.0495(12) Uani d 1 . .
H H13A 0.064326 0.688502 -0.017253 0.074 Uiso calc 1 . .
H H13B 0.090173 0.608526 0.004732 0.074 Uiso calc 1 . .
H H13C 0.148406 0.668492 0.008115 0.074 Uiso calc 1 . .
O O44 0.30205(17) 0.31240(16) 0.3592(2) 0.0410(7) Uani d 1 . .
C C16 0.3064(2) 0.1258(3) 0.2175(3) 0.0417(10) Uani d 1 . .
H H16A 0.311920 0.079182 0.239017 0.050 Uiso calc 1 . .
C C20 0.2308(3) 0.2267(3) 0.1595(4) 0.0506(13) Uani d 1 . .
H H20A 0.184328 0.248461 0.140523 0.061 Uiso calc 1 . .
C C38 0.0040(3) 0.1343(3) -0.0851(3) 0.0423(10) Uani d 1 . .
H H38A -0.027983 0.138171 -0.141144 0.051 Uiso calc 1 . .
C C47 0.1889(2) -0.1020(2) 0.1770(3) 0.0359(9) Uani d 1 . .
H H47A 0.182281 -0.138391 0.137095 0.043 Uiso calc 1 . .
Cl Cl31 0.52815(8) 0.48361(9) 0.16518(7) 0.0614(4) Uani d 1 . .
C C39 -0.0198(3) 0.1517(3) -0.0213(3) 0.0442(11) Uani d 1 . .
H H39A -0.068044 0.168384 -0.033791 0.053 Uiso calc 1 . .
C C32 0.5380(2) 0.4514(2) 0.2654(3) 0.0309(8) Uani d 1 . .
N N3 0.51473(17) 0.55532(18) 0.3336(2) 0.0289(7) Uani d 1 . .
C C41 0.1615(2) 0.4226(2) 0.2240(2) 0.0280(8) Uani d 1 . .
C C34 0.4372(3) 0.5806(3) 0.5022(3) 0.0547(14) Uani d 1 . .
H H34A 0.447691 0.533922 0.528283 0.082 Uiso calc 1 . .
H H34B 0.387764 0.581141 0.461067 0.082 Uiso calc 1 . .
H H34C 0.441577 0.616397 0.544800 0.082 Uiso calc 1 . .
Cl Cl32 0.62997(5) 0.45770(6) 0.32937(7) 0.0381(2) Uani d 1 . .
Cl Cl23 0.45983(6) 0.68373(7) 0.12537(7) 0.0464(3) Uani d 1 . .
P P4 0.26757(5) 0.38843(5) 0.35292(6) 0.0267(2) Uani d 1 . .
Cl Cl21 0.31894(7) 0.69263(6) -0.00345(7) 0.0450(3) Uani d 1 . .
P P2 0.30013(5) 0.45186(5) 0.05381(6) 0.0265(2) Uani d 1 . .
Cl Cl22 0.43061(8) 0.60520(6) -0.02568(8) 0.0496(3) Uani d 1 . .
Cl Cl11 0.12830(8) 0.70995(6) 0.38663(9) 0.0555(3) Uani d 1 . .
P P1 0.19335(6) 0.66579(6) 0.17026(7) 0.0312(2) Uani d 1 . .
Cl Cl12 0.25254(7) 0.63051(9) 0.48617(7) 0.0588(4) Uani d 1 . .
P P5 0.15805(5) 0.11087(5) 0.18373(6) 0.0269(2) Uani d 1 . .
Cl Cl33 0.51374(7) 0.36110(6) 0.25932(10) 0.0578(4) Uani d 1 . .
C C17 0.3661(3) 0.1630(3) 0.2143(4) 0.0593(15) Uani d 1 . .
H H17A 0.412707 0.141448 0.232801 0.071 Uiso calc 1 . .
Cl Cl13 0.12303(6) 0.55772(6) 0.38694(7) 0.0401(2) Uani d 1 . .
O O43 0.25654(16) 0.39996(18) 0.43804(17) 0.0384(7) Uani d 1 . .
C C27 0.1282(3) 0.2266(3) 0.3676(3) 0.0498(12) Uani d 1 . .
H H27A 0.152949 0.262532 0.405660 0.060 Uiso calc 1 . .
C C24 0.3597(3) 0.3797(3) -0.0347(3) 0.0517(13) Uani d 1 . .
H H24A 0.400407 0.347059 -0.025809 0.078 Uiso calc 1 . .
H H24B 0.371812 0.425675 -0.052334 0.078 Uiso calc 1 . .
H H24C 0.316239 0.360759 -0.077846 0.078 Uiso calc 1 . .
C C18 0.3581(3) 0.2309(3) 0.1845(4) 0.0697(19) Uani d 1 . .
H H18A 0.399159 0.255730 0.181982 0.084 Uiso calc 1 . .
C C22 0.3937(2) 0.6348(2) 0.0479(3) 0.0349(9) Uani d 1 . .
C C37 0.0749(3) 0.1112(2) -0.0673(3) 0.0399(10) Uani d 1 . .
H H37A 0.091711 0.100427 -0.111267 0.048 Uiso calc 1 . .
C C42 0.0823(2) 0.40435(13) 0.16142(14) 0.0338(9) Uani d 1 . .
C C35 0.0956(2) 0.1197(2) 0.0784(2) 0.0295(8) Uani d 1 . .
C C11 0.2067(2) 0.6251(2) 0.3161(3) 0.0304(8) Uani d 1 . .
C C33 0.4738(3) 0.7416(2) 0.3975(3) 0.0421(11) Uani d 1 . .
H H33A 0.498876 0.784439 0.390338 0.063 Uiso calc 1 . .
H H33B 0.485591 0.732526 0.456890 0.063 Uiso calc 1 . .
H H33C 0.421165 0.748114 0.370676 0.063 Uiso calc 1 . .
N N1 0.1799(2) 0.6714(2) 0.2578(2) 0.0378(8) Uani d 1 . .
N N4 0.18567(18) 0.38005(19) 0.2877(2) 0.0323(7) Uani d 1 . .
C C26 0.1568(3) 0.2016(2) 0.3094(3) 0.0401(10) Uani d 1 . .
H H26A 0.199860 0.221571 0.305818 0.048 Uiso calc 1 . .
C C36 0.1206(2) 0.1040(2) 0.0137(3) 0.0356(9) Uani d 1 . .
H H36A 0.169085 0.088357 0.025862 0.043 Uiso calc 1 . .
C C45 0.1794(2) 0.0201(2) 0.2100(3) 0.0293(8) Uani d 1 . .
C C25 0.1212(2) 0.1468(2) 0.2567(3) 0.0291(8) Uani d 1 . .
C C46 0.1695(2) -0.0331(2) 0.1508(3) 0.0326(9) Uani d 1 . .
H H46A 0.149630 -0.022265 0.093221 0.039 Uiso calc 1 . .
C C30 0.0579(2) 0.1178(2) 0.2615(3) 0.0370(10) Uani d 1 . .
H H30A 0.034868 0.079325 0.226658 0.044 Uiso calc 1 . .
C C28 0.0641(3) 0.1992(3) 0.3701(3) 0.0475(12) Uani d 1 . .
H H28A 0.044067 0.217793 0.408527 0.057 Uiso calc 1 . .
C C48 0.2175(3) -0.1178(3) 0.2604(3) 0.0437(11) Uani d 1 . .
H H48A 0.228090 -0.165482 0.277662 0.052 Uiso calc 1 . .
C C29 0.0285(3) 0.1450(3) 0.3172(3) 0.0441(11) Uani d 1 . .
H H29A -0.015810 0.126713 0.319146 0.053 Uiso calc 1 . .
C C14 0.3054(3) 0.7467(3) 0.1957(3) 0.0460(11) Uani d 1 . .
H H14A 0.320509 0.789805 0.174748 0.069 Uiso calc 1 . .
H H14B 0.331454 0.706144 0.184517 0.069 Uiso calc 1 . .
H H14C 0.316698 0.751020 0.255688 0.069 Uiso calc 1 . .
C C50 0.2109(3) 0.0040(3) 0.2937(3) 0.0441(11) Uani d 1 . .
H H50A 0.218762 0.040381 0.333944 0.053 Uiso calc 1 . .
C C49 0.2311(3) -0.0648(3) 0.3195(3) 0.0508(13) Uani d 1 . .
H H49A 0.254012 -0.075361 0.376863 0.061 Uiso calc 1 . .
C C23 0.1674(3) 0.4876(3) -0.0238(3) 0.0471(12) Uani d 1 . .
H H23A 0.121274 0.469135 -0.062383 0.071 Uiso calc 1 . .
H H23B 0.178200 0.532806 -0.044585 0.071 Uiso calc 1 . .
H H23C 0.163766 0.494584 0.031007 0.071 Uiso calc 1 . .
C C44 0.3783(3) 0.3044(3) 0.3774(5) 0.0712(19) Uani d 1 . .
H H44A 0.389015 0.255147 0.368709 0.107 Uiso calc 1 . .
H H44B 0.404772 0.317577 0.435429 0.107 Uiso calc 1 . .
H H44C 0.393517 0.335028 0.340694 0.107 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Lu1 0.02115(10) 0.02505(11) 0.02073(10) -0.00046(7) 0.01006(7) -0.00134(7)
Cl1A 0.0320(6) 0.0588(8) 0.0284(6) -0.0052(5) 0.0078(4) -0.0129(5)
Cl2A 0.0338(7) 0.0854(12) 0.0309(6) -0.0266(7) 0.0068(5) 0.0069(6)
Cl3A 0.0265(7) 0.0439(8) 0.0990(15) 0.0123(5) 0.0001(8) -0.0143(8)
C43A 0.035(5) 0.098(13) 0.022(5) -0.004(6) 0.010(4) -0.007(6)
C43B 0.050(13) 0.10(2) 0.028(8) -0.027(14) 0.018(8) -0.009(11)
P3 0.0241(5) 0.0322(5) 0.0251(5) -0.0023(4) 0.0122(4) -0.0077(4)
O32 0.0239(13) 0.0268(14) 0.0304(14) 0.0010(10) 0.0127(11) -0.0002(11)
O42 0.0266(14) 0.0389(16) 0.0280(14) -0.0066(12) 0.0098(11) 0.0010(12)
N2 0.044(2) 0.0349(19) 0.0246(16) -0.0058(15) 0.0205(15) -0.0026(14)
O12 0.0304(14) 0.0394(16) 0.0289(14) 0.0037(12) 0.0173(11) -0.0036(12)
O11 0.0269(13) 0.0276(14) 0.0282(13) 0.0031(11) 0.0106(11) 0.0023(11)
O41 0.0250(13) 0.0280(14) 0.0268(13) -0.0045(11) 0.0115(10) 0.0027(11)
O24 0.0471(18) 0.0345(16) 0.0330(15) 0.0067(13) 0.0185(13) -0.0024(12)
C12 0.036(2) 0.037(2) 0.047(2) -0.0037(18) 0.025(2) -0.0111(19)
O33 0.0411(17) 0.0325(15) 0.0485(17) -0.0087(13) 0.0274(14) -0.0149(13)
O23 0.0378(16) 0.0391(16) 0.0259(13) -0.0037(13) 0.0095(12) -0.0040(12)
O34 0.0335(15) 0.062(2) 0.0239(14) 0.0013(15) 0.0105(12) -0.0060(13)
O13 0.0336(16) 0.0481(19) 0.0436(17) 0.0081(14) 0.0133(13) 0.0067(15)
C19 0.071(4) 0.047(3) 0.088(4) -0.018(3) 0.048(3) 0.001(3)
O22 0.0261(13) 0.0276(13) 0.0236(12) -0.0026(11) 0.0117(10) -0.0009(10)
C31 0.0262(19) 0.033(2) 0.0235(18) 0.0015(16) 0.0137(15) -0.0003(16)
C40 0.030(2) 0.046(3) 0.037(2) -0.0005(19) 0.0184(18) -0.0008(19)
O31 0.0257(13) 0.0301(14) 0.0265(13) -0.0015(11) 0.0101(11) -0.0107(11)
O14 0.0423(17) 0.0304(15) 0.0460(17) 0.0007(13) 0.0191(14) 0.0014(13)
C15 0.0262(19) 0.033(2) 0.044(2) -0.0043(17) 0.0188(18) -0.0054(18)
O21 0.0372(15) 0.0238(13) 0.0271(13) -0.0045(11) 0.0152(11) -0.0030(11)
C21 0.0284(19) 0.0260(19) 0.0283(19) 0.0010(15) 0.0156(15) 0.0024(15)
C13 0.038(3) 0.062(3) 0.041(3) -0.001(2) 0.004(2) 0.012(2)
O44 0.0386(17) 0.0305(16) 0.0494(18) -0.0038(13) 0.0103(14) 0.0004(14)
C16 0.035(2) 0.041(2) 0.054(3) 0.0012(19) 0.022(2) -0.011(2)
C20 0.042(3) 0.038(3) 0.080(4) -0.002(2) 0.031(3) 0.006(2)
C38 0.042(3) 0.048(3) 0.036(2) 0.001(2) 0.014(2) 0.001(2)
C47 0.043(2) 0.028(2) 0.035(2) -0.0015(18) 0.0112(18) -0.0069(17)
Cl31 0.0661(8) 0.0943(11) 0.0340(6) 0.0326(8) 0.0301(6) 0.0042(6)
C39 0.033(2) 0.059(3) 0.044(3) 0.004(2) 0.017(2) 0.001(2)
C32 0.0235(19) 0.035(2) 0.036(2) 0.0007(16) 0.0128(16) -0.0083(18)
N3 0.0226(15) 0.0347(18) 0.0311(17) -0.0026(14) 0.0116(13) -0.0096(14)
C41 0.0231(18) 0.038(2) 0.0265(18) -0.0052(16) 0.0130(15) -0.0035(16)
C34 0.057(3) 0.079(4) 0.036(2) 0.004(3) 0.026(2) 0.005(3)
Cl32 0.0244(5) 0.0423(6) 0.0489(6) 0.0026(4) 0.0147(4) -0.0055(5)
Cl23 0.0473(6) 0.0497(6) 0.0477(6) -0.0208(5) 0.0236(5) -0.0074(5)
P4 0.0257(5) 0.0309(5) 0.0236(4) -0.0058(4) 0.0090(4) -0.0002(4)
Cl21 0.0603(7) 0.0313(5) 0.0444(6) 0.0030(5) 0.0197(5) 0.0061(4)
P2 0.0324(5) 0.0267(5) 0.0221(4) -0.0016(4) 0.0117(4) -0.0025(4)
Cl22 0.0750(8) 0.0408(6) 0.0563(7) -0.0076(6) 0.0518(7) -0.0036(5)
Cl11 0.0743(9) 0.0363(6) 0.0838(9) 0.0015(6) 0.0624(8) -0.0098(6)
P1 0.0307(5) 0.0289(5) 0.0377(5) 0.0043(4) 0.0168(4) 0.0022(4)
Cl12 0.0466(7) 0.0989(11) 0.0363(6) -0.0137(7) 0.0214(5) -0.0248(6)
P5 0.0251(5) 0.0239(5) 0.0350(5) -0.0003(4) 0.0148(4) -0.0009(4)
Cl33 0.0422(6) 0.0358(6) 0.1030(11) -0.0048(5) 0.0352(7) -0.0249(6)
C17 0.034(3) 0.064(4) 0.089(4) -0.010(2) 0.033(3) -0.024(3)
Cl13 0.0374(5) 0.0375(5) 0.0553(6) -0.0033(4) 0.0288(5) -0.0018(5)
O43 0.0329(15) 0.056(2) 0.0278(14) -0.0135(14) 0.0127(12) -0.0029(13)
C27 0.069(3) 0.036(3) 0.054(3) -0.005(2) 0.034(3) -0.014(2)
C24 0.062(3) 0.059(3) 0.042(3) 0.019(3) 0.029(2) -0.005(2)
C18 0.058(4) 0.065(4) 0.110(5) -0.028(3) 0.058(4) -0.025(4)
C22 0.047(2) 0.030(2) 0.036(2) -0.0040(18) 0.025(2) -0.0032(17)
C37 0.051(3) 0.040(2) 0.038(2) 0.003(2) 0.027(2) 0.0028(19)
C42 0.026(2) 0.045(2) 0.030(2) -0.0038(18) 0.0100(16) 0.0006(18)
C35 0.028(2) 0.029(2) 0.033(2) 0.0018(16) 0.0138(16) 0.0035(16)
C11 0.0274(19) 0.035(2) 0.034(2) -0.0052(17) 0.0179(17) -0.0082(18)
C33 0.047(3) 0.035(2) 0.046(3) -0.001(2) 0.018(2) -0.015(2)
N1 0.040(2) 0.036(2) 0.046(2) 0.0044(16) 0.0254(17) -0.0050(16)
N4 0.0270(17) 0.0395(19) 0.0287(17) -0.0085(15) 0.0076(14) 0.0042(15)
C26 0.044(3) 0.035(2) 0.049(3) -0.0058(19) 0.026(2) -0.010(2)
C36 0.035(2) 0.038(2) 0.040(2) 0.0021(18) 0.0205(19) 0.0043(19)
C45 0.032(2) 0.0245(19) 0.033(2) 0.0013(16) 0.0127(17) -0.0016(16)
C25 0.030(2) 0.0250(19) 0.036(2) 0.0004(16) 0.0161(17) -0.0017(16)
C46 0.038(2) 0.029(2) 0.030(2) 0.0029(17) 0.0116(17) -0.0005(16)
C30 0.040(2) 0.039(2) 0.038(2) -0.0034(19) 0.0219(19) -0.0003(19)
C28 0.071(3) 0.038(3) 0.052(3) 0.009(2) 0.044(3) 0.002(2)
C48 0.063(3) 0.034(2) 0.039(2) 0.013(2) 0.024(2) 0.0066(19)
C29 0.046(3) 0.048(3) 0.050(3) -0.002(2) 0.030(2) 0.003(2)
C14 0.042(3) 0.035(2) 0.065(3) -0.003(2) 0.024(2) -0.009(2)
C50 0.065(3) 0.038(2) 0.030(2) 0.006(2) 0.017(2) -0.0065(19)
C49 0.082(4) 0.040(3) 0.031(2) 0.021(3) 0.021(2) 0.006(2)
C23 0.040(3) 0.063(3) 0.036(2) 0.008(2) 0.010(2) 0.000(2)
C44 0.044(3) 0.041(3) 0.114(5) 0.006(2) 0.010(3) -0.016(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -6.6179 4.6937 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O41 Lu1 O11 . . 144.31(9) ?
O41 Lu1 O21 . . 95.67(10) ?
O11 Lu1 O21 . . 93.77(10) ?
O41 Lu1 O31 . . 97.62(10) ?
O11 Lu1 O31 . . 94.91(10) ?
O21 Lu1 O31 . . 143.48(9) ?
O41 Lu1 O32 . . 72.95(9) ?
O11 Lu1 O32 . . 142.71(9) ?
O21 Lu1 O32 . . 76.16(10) ?
O31 Lu1 O32 . . 75.55(9) ?
O41 Lu1 O12 . . 75.91(10) ?
O11 Lu1 O12 . . 76.47(10) ?
O21 Lu1 O12 . . 144.40(10) ?
O31 Lu1 O12 . . 72.05(9) ?
O32 Lu1 O12 . . 130.89(9) ?
O41 Lu1 O42 . . 75.53(9) ?
O11 Lu1 O42 . . 75.00(10) ?
O21 Lu1 O42 . . 71.68(10) ?
O31 Lu1 O42 . . 144.72(9) ?
O32 Lu1 O42 . . 131.78(10) ?
O12 Lu1 O42 . . 72.73(10) ?
O41 Lu1 O22 . . 144.98(9) ?
O11 Lu1 O22 . . 70.70(9) ?
O21 Lu1 O22 . . 76.01(9) ?
O31 Lu1 O22 . . 73.62(9) ?
O32 Lu1 O22 . . 72.03(9) ?
O12 Lu1 O22 . . 129.42(10) ?
O42 Lu1 O22 . . 130.44(9) ?
O43 C43A H43A . . 109.5 ?
O43 C43A H43B . . 109.5 ?
H43A C43A H43B . . 109.5 ?
O43 C43A H43C . . 109.5 ?
H43A C43A H43C . . 109.5 ?
H43B C43A H43C . . 109.5 ?
O43 C43B H43D . . 109.5 ?
O43 C43B H43E . . 109.5 ?
H43D C43B H43E . . 109.5 ?
O43 C43B H43F . . 109.5 ?
H43D C43B H43F . . 109.5 ?
H43E C43B H43F . . 109.5 ?
O31 P3 O33 . . 113.02(17) ?
O31 P3 O34 . . 110.61(16) ?
O33 P3 O34 . . 102.89(18) ?
O31 P3 N3 . . 119.15(16) ?
O33 P3 N3 . . 102.54(17) ?
O34 P3 N3 . . 107.14(18) ?
C31 O32 Lu1 . . 133.1(3) ?
C41 O42 Lu1 . . 135.7(3) ?
C21 N2 P2 . . 122.1(3) ?
C11 O12 Lu1 . . 135.1(3) ?
P1 O11 Lu1 . . 134.02(16) ?
P4 O41 Lu1 . . 135.81(16) ?
C24 O24 P2 . . 120.6(3) ?
C11 C12 Cl11 . . 113.8(3) ?
C11 C12 Cl12 . . 110.3(3) ?
Cl11 C12 Cl12 . . 108.8(2) ?
C11 C12 Cl13 . . 106.7(3) ?
Cl11 C12 Cl13 . . 109.3(2) ?
Cl12 C12 Cl13 . . 107.7(3) ?
C33 O33 P3 . . 118.2(3) ?
C23 O23 P2 . . 117.0(3) ?
C34 O34 P3 . . 123.4(3) ?
C13 O13 P1 . . 118.7(3) ?
C20 C19 C18 . . 119.5(5) ?
C20 C19 H19A . . 120.2 ?
C18 C19 H19A . . 120.2 ?
C21 O22 Lu1 . . 131.7(2) ?
O32 C31 N3 . . 131.5(4) ?
O32 C31 C32 . . 114.0(3) ?
N3 C31 C32 . . 114.4(3) ?
C35 C40 C39 . . 119.3(4) ?
C35 C40 H40A . . 120.3 ?
C39 C40 H40A . . 120.3 ?
P3 O31 Lu1 . . 133.10(15) ?
C14 O14 P1 . . 118.4(3) ?
C16 C15 C20 . . 120.5(4) ?
C16 C15 P5 . . 121.6(3) ?
C20 C15 P5 . . 117.8(3) ?
P2 O21 Lu1 . . 133.92(16) ?
O22 C21 N2 . . 132.0(4) ?
O22 C21 C22 . . 115.7(3) ?
N2 C21 C22 . . 112.3(3) ?
O13 C13 H13A . . 109.5 ?
O13 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
O13 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C44 O44 P4 . . 120.3(3) ?
C15 C16 C17 . . 119.1(5) ?
C15 C16 H16A . . 120.5 ?
C17 C16 H16A . . 120.5 ?
C19 C20 C15 . . 119.8(5) ?
C19 C20 H20A . . 120.1 ?
C15 C20 H20A . . 120.1 ?
C39 C38 C37 . . 120.0(4) ?
C39 C38 H38A . . 120.0 ?
C37 C38 H38A . . 120.0 ?
C48 C47 C46 . . 120.5(4) ?
C48 C47 H47A . . 119.8 ?
C46 C47 H47A . . 119.8 ?
C38 C39 C40 . . 120.5(4) ?
C38 C39 H39A . . 119.7 ?
C40 C39 H39A . . 119.7 ?
C31 C32 Cl32 . . 113.9(3) ?
C31 C32 Cl33 . . 110.9(3) ?
Cl32 C32 Cl33 . . 107.4(2) ?
C31 C32 Cl31 . . 106.1(3) ?
Cl32 C32 Cl31 . . 108.5(2) ?
Cl33 C32 Cl31 . . 109.9(2) ?
C31 N3 P3 . . 118.4(3) ?
O42 C41 N4 . . 132.5(4) ?
O42 C41 C42 . . 113.0(3) ?
N4 C41 C42 . . 114.4(3) ?
O34 C34 H34A . . 109.5 ?
O34 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
O34 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
O41 P4 O43 . . 112.25(16) ?
O41 P4 O44 . . 110.09(17) ?
O43 P4 O44 . . 105.16(18) ?
O41 P4 N4 . . 120.01(17) ?
O43 P4 N4 . . 103.19(17) ?
O44 P4 N4 . . 104.89(18) ?
O21 P2 O24 . . 108.19(16) ?
O21 P2 O23 . . 111.94(16) ?
O24 P2 O23 . . 101.42(17) ?
O21 P2 N2 . . 118.37(16) ?
O24 P2 N2 . . 109.09(18) ?
O23 P2 N2 . . 106.48(18) ?
O11 P1 O14 . . 110.56(16) ?
O11 P1 O13 . . 112.85(17) ?
O14 P1 O13 . . 101.61(18) ?
O11 P1 N1 . . 118.28(18) ?
O14 P1 N1 . . 109.21(19) ?
O13 P1 N1 . . 102.84(19) ?
C45 P5 C25 . . 107.76(19) ?
C45 P5 C15 . . 109.8(2) ?
C25 P5 C15 . . 110.48(19) ?
C45 P5 C35 . . 111.05(19) ?
C25 P5 C35 . . 111.61(19) ?
C15 P5 C35 . . 106.1(2) ?
C18 C17 C16 . . 120.2(5) ?
C18 C17 H17A . . 119.9 ?
C16 C17 H17A . . 119.9 ?
C43B O43 P4 . . 120.7(8) ?
C43A O43 P4 . . 118.8(5) ?
C28 C27 C26 . . 120.1(5) ?
C28 C27 H27A . . 119.9 ?
C26 C27 H27A . . 119.9 ?
O24 C24 H24A . . 109.5 ?
O24 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
O24 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C17 C18 C19 . . 120.8(5) ?
C17 C18 H18A . . 119.6 ?
C19 C18 H18A . . 119.6 ?
C21 C22 Cl23 . . 112.0(3) ?
C21 C22 Cl22 . . 112.1(3) ?
Cl23 C22 Cl22 . . 109.2(2) ?
C21 C22 Cl21 . . 107.0(3) ?
Cl23 C22 Cl21 . . 107.9(2) ?
Cl22 C22 Cl21 . . 108.4(2) ?
C36 C37 C38 . . 120.0(4) ?
C36 C37 H37A . . 120.0 ?
C38 C37 H37A . . 120.0 ?
C41 C42 Cl3A . . 108.3(2) ?
C41 C42 Cl1B . . 117.2(8) ?
C41 C42 Cl3B . . 111.3(6) ?
Cl1B C42 Cl3B . . 113.7(9) ?
C41 C42 Cl2B . . 110.4(4) ?
Cl1B C42 Cl2B . . 105.3(9) ?
Cl3B C42 Cl2B . . 96.7(7) ?
C41 C42 Cl1A . . 107.1(2) ?
Cl3A C42 Cl1A . . 109.95(17) ?
C41 C42 Cl2A . . 113.0(2) ?
Cl3A C42 Cl2A . . 110.40(19) ?
Cl1A C42 Cl2A . . 108.00(15) ?
C40 C35 C36 . . 120.1(4) ?
C40 C35 P5 . . 121.5(3) ?
C36 C35 P5 . . 118.3(3) ?
O12 C11 N1 . . 132.8(4) ?
O12 C11 C12 . . 113.3(4) ?
N1 C11 C12 . . 113.9(4) ?
O33 C33 H33A . . 109.5 ?
O33 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
O33 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C11 N1 P1 . . 121.3(3) ?
C41 N4 P4 . . 120.0(3) ?
C25 C26 C27 . . 118.8(4) ?
C25 C26 H26A . . 120.6 ?
C27 C26 H26A . . 120.6 ?
C37 C36 C35 . . 119.9(4) ?
C37 C36 H36A . . 120.0 ?
C35 C36 H36A . . 120.0 ?
C50 C45 C46 . . 119.6(4) ?
C50 C45 P5 . . 116.9(3) ?
C46 C45 P5 . . 123.3(3) ?
C30 C25 C26 . . 120.7(4) ?
C30 C25 P5 . . 119.1(3) ?
C26 C25 P5 . . 120.2(3) ?
C47 C46 C45 . . 119.3(4) ?
C47 C46 H46A . . 120.3 ?
C45 C46 H46A . . 120.3 ?
C29 C30 C25 . . 119.9(4) ?
C29 C30 H30A . . 120.1 ?
C25 C30 H30A . . 120.1 ?
C27 C28 C29 . . 120.9(4) ?
C27 C28 H28A . . 119.6 ?
C29 C28 H28A . . 119.6 ?
C47 C48 C49 . . 120.5(4) ?
C47 C48 H48A . . 119.8 ?
C49 C48 H48A . . 119.8 ?
C30 C29 C28 . . 119.5(4) ?
C30 C29 H29A . . 120.2 ?
C28 C29 H29A . . 120.2 ?
O14 C14 H14A . . 109.5 ?
O14 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
O14 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C45 C50 C49 . . 120.7(4) ?
C45 C50 H50A . . 119.6 ?
C49 C50 H50A . . 119.6 ?
C48 C49 C50 . . 119.2(4) ?
C48 C49 H49A . . 120.4 ?
C50 C49 H49A . . 120.4 ?
O23 C23 H23A . . 109.5 ?
O23 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
O23 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O44 C44 H44A . . 109.5 ?
O44 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
O44 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Lu1 O41 . 2.236(3) ?
Lu1 O11 . 2.247(3) ?
Lu1 O21 . 2.249(3) ?
Lu1 O31 . 2.267(3) ?
Lu1 O32 . 2.348(3) ?
Lu1 O12 . 2.353(3) ?
Lu1 O42 . 2.384(3) ?
Lu1 O22 . 2.411(2) ?
Cl1A C42 . 1.7529(10) ?
Cl2A C42 . 1.769(3) ?
Cl3A C42 . 1.748(3) ?
Cl1B C42 . 1.7495(10) ?
Cl2B C42 . 1.7508(10) ?
Cl3B C42 . 1.7508(10) ?
C43A O43 . 1.468(13) ?
C43A H43A . 0.9800 ?
C43A H43B . 0.9800 ?
C43A H43C . 0.9800 ?
C43B O43 . 1.38(2) ?
C43B H43D . 0.9800 ?
C43B H43E . 0.9800 ?
C43B H43F . 0.9800 ?
P3 O31 . 1.483(3) ?
P3 O33 . 1.570(3) ?
P3 O34 . 1.573(3) ?
P3 N3 . 1.618(3) ?
O32 C31 . 1.245(5) ?
O42 C41 . 1.242(5) ?
N2 C21 . 1.315(5) ?
N2 P2 . 1.613(3) ?
O12 C11 . 1.238(5) ?
O11 P1 . 1.489(3) ?
O41 P4 . 1.485(3) ?
O24 C24 . 1.436(5) ?
O24 P2 . 1.573(3) ?
C12 C11 . 1.569(5) ?
C12 Cl11 . 1.755(5) ?
C12 Cl12 . 1.768(5) ?
C12 Cl13 . 1.784(5) ?
O33 C33 . 1.459(5) ?
O23 C23 . 1.435(6) ?
O23 P2 . 1.574(3) ?
O34 C34 . 1.428(6) ?
O13 C13 . 1.438(6) ?
O13 P1 . 1.575(3) ?
C19 C20 . 1.381(7) ?
C19 C18 . 1.383(9) ?
C19 H19A . 0.9500 ?
O22 C21 . 1.233(4) ?
C31 N3 . 1.310(5) ?
C31 C32 . 1.562(5) ?
C40 C35 . 1.380(6) ?
C40 C39 . 1.389(6) ?
C40 H40A . 0.9500 ?
O14 C14 . 1.443(6) ?
O14 P1 . 1.575(3) ?
C15 C16 . 1.386(6) ?
C15 C20 . 1.389(7) ?
C15 P5 . 1.793(4) ?
O21 P2 . 1.486(3) ?
C21 C22 . 1.564(5) ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
O44 C44 . 1.429(6) ?
O44 P4 . 1.580(3) ?
C16 C17 . 1.388(7) ?
C16 H16A . 0.9500 ?
C20 H20A . 0.9500 ?
C38 C39 . 1.378(6) ?
C38 C37 . 1.388(7) ?
C38 H38A . 0.9500 ?
C47 C48 . 1.376(6) ?
C47 C46 . 1.389(6) ?
C47 H47A . 0.9500 ?
Cl31 C32 . 1.775(4) ?
C39 H39A . 0.9500 ?
C32 Cl32 . 1.758(4) ?
C32 Cl33 . 1.768(4) ?
C41 N4 . 1.306(5) ?
C41 C42 . 1.586(5) ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
Cl23 C22 . 1.761(5) ?
P4 O43 . 1.571(3) ?
P4 N4 . 1.613(3) ?
Cl21 C22 . 1.795(5) ?
Cl22 C22 . 1.761(4) ?
P1 N1 . 1.624(4) ?
P5 C45 . 1.789(4) ?
P5 C25 . 1.793(4) ?
P5 C35 . 1.801(4) ?
C17 C18 . 1.372(9) ?
C17 H17A . 0.9500 ?
C27 C28 . 1.379(7) ?
C27 C26 . 1.395(6) ?
C27 H27A . 0.9500 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C18 H18A . 0.9500 ?
C37 C36 . 1.371(6) ?
C37 H37A . 0.9500 ?
C35 C36 . 1.400(6) ?
C11 N1 . 1.295(6) ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C26 C25 . 1.394(6) ?
C26 H26A . 0.9500 ?
C36 H36A . 0.9500 ?
C45 C50 . 1.386(6) ?
C45 C46 . 1.396(6) ?
C25 C30 . 1.392(6) ?
C46 H46A . 0.9500 ?
C30 C29 . 1.383(6) ?
C30 H30A . 0.9500 ?
C28 C29 . 1.387(7) ?
C28 H28A . 0.9500 ?
C48 C49 . 1.386(7) ?
C48 H48A . 0.9500 ?
C29 H29A . 0.9500 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C50 C49 . 1.388(7) ?
C50 H50A . 0.9500 ?
C49 H49A . 0.9500 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C44 H44A . 0.9800 ?
C44 H44B . 0.9800 ?
C44 H44C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C26 H26A O44 . 0.95 2.56 3.402(6) 148.3 yes
C14 H14B O22 . 0.98 2.61 3.561(5) 163.9 yes
C43B H43E Cl12 . 0.98 2.93 3.73(6) 139.6 yes
C20 H20A Cl1A . 0.95 2.83 3.694(5) 151.5 yes
C34 H34B O31 . 0.98 2.36 2.887(6) 112.8 yes
C19 H19A O21 . 0.95 2.56 3.479(6) 161.5 yes
C43B H43D Cl32 3_666 0.98 2.86 3.37(2) 113.1 yes
C40 H40A Cl11 2_545 0.95 2.94 3.676(4) 134.8 yes
C23 H23A Cl3A 3_565 0.98 2.99 3.768(5) 137.1 yes
C33 H33A Cl33 2_655 0.98 2.89 3.597(5) 129.8 yes
C50 H50A O23 4_566 0.95 2.56 3.355(5) 141.5 yes
C49 H49A N2 4_566 0.95 2.71 3.540(6) 146.0 yes
C49 H49A Cl21 4_566 0.95 2.99 3.795(5) 143.3 yes
C17 H17A O33 2_645 0.95 2.88 3.383(6) 114.3 yes
C17 H17A N3 2_645 0.95 2.68 3.424(6) 135.8 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O31 P3 O33 C33 . . . . 61.0(3) ?
O34 P3 O33 C33 . . . . -58.3(3) ?
N3 P3 O33 C33 . . . . -169.4(3) ?
O31 P3 O34 C34 . . . . 3.1(5) ?
O33 P3 O34 C34 . . . . 124.1(4) ?
N3 P3 O34 C34 . . . . -128.2(4) ?
Lu1 O32 C31 N3 . . . . 31.3(6) ?
Lu1 O32 C31 C32 . . . . -146.0(3) ?
O33 P3 O31 Lu1 . . . . 137.0(2) ?
O34 P3 O31 Lu1 . . . . -108.3(2) ?
N3 P3 O31 Lu1 . . . . 16.5(3) ?
Lu1 O22 C21 N2 . . . . -17.2(7) ?
Lu1 O22 C21 C22 . . . . 160.1(3) ?
P2 N2 C21 O22 . . . . -6.7(7) ?
P2 N2 C21 C22 . . . . 176.0(3) ?
C20 C15 C16 C17 . . . . -1.9(7) ?
P5 C15 C16 C17 . . . . 175.4(4) ?
C18 C19 C20 C15 . . . . 1.1(9) ?
C16 C15 C20 C19 . . . . 0.8(8) ?
P5 C15 C20 C19 . . . . -176.6(4) ?
C37 C38 C39 C40 . . . . -1.2(8) ?
C35 C40 C39 C38 . . . . -1.0(7) ?
O32 C31 C32 Cl32 . . . . -150.1(3) ?
N3 C31 C32 Cl32 . . . . 32.1(5) ?
O32 C31 C32 Cl33 . . . . -28.8(4) ?
N3 C31 C32 Cl33 . . . . 153.5(3) ?
O32 C31 C32 Cl31 . . . . 90.6(4) ?
N3 C31 C32 Cl31 . . . . -87.2(4) ?
O32 C31 N3 P3 . . . . 1.4(6) ?
C32 C31 N3 P3 . . . . 178.7(3) ?
O31 P3 N3 C31 . . . . -24.1(4) ?
O33 P3 N3 C31 . . . . -149.7(3) ?
O34 P3 N3 C31 . . . . 102.3(3) ?
Lu1 O42 C41 N4 . . . . 8.0(7) ?
Lu1 O42 C41 C42 . . . . -168.3(2) ?
Lu1 O41 P4 O43 . . . . -120.8(2) ?
Lu1 O41 P4 O44 . . . . 122.4(2) ?
Lu1 O41 P4 N4 . . . . 0.6(3) ?
C44 O44 P4 O41 . . . . 20.0(5) ?
C44 O44 P4 O43 . . . . -101.1(4) ?
C44 O44 P4 N4 . . . . 150.4(4) ?
Lu1 O21 P2 O24 . . . . 135.4(2) ?
Lu1 O21 P2 O23 . . . . -113.7(2) ?
Lu1 O21 P2 N2 . . . . 10.7(3) ?
C24 O24 P2 O21 . . . . -179.8(4) ?
C24 O24 P2 O23 . . . . 62.3(4) ?
C24 O24 P2 N2 . . . . -49.8(4) ?
C23 O23 P2 O21 . . . . 64.1(3) ?
C23 O23 P2 O24 . . . . 179.3(3) ?
C23 O23 P2 N2 . . . . -66.7(3) ?
C21 N2 P2 O21 . . . . 10.3(4) ?
C21 N2 P2 O24 . . . . -114.0(3) ?
C21 N2 P2 O23 . . . . 137.3(3) ?
Lu1 O11 P1 O14 . . . . 109.5(2) ?
Lu1 O11 P1 O13 . . . . -137.5(2) ?
Lu1 O11 P1 N1 . . . . -17.4(3) ?
C14 O14 P1 O11 . . . . -50.8(3) ?
C14 O14 P1 O13 . . . . -170.8(3) ?
C14 O14 P1 N1 . . . . 81.0(3) ?
C13 O13 P1 O11 . . . . -42.9(4) ?
C13 O13 P1 O14 . . . . 75.5(4) ?
C13 O13 P1 N1 . . . . -171.4(4) ?
C16 C15 P5 C45 . . . . -5.9(4) ?
C20 C15 P5 C45 . . . . 171.5(4) ?
C16 C15 P5 C25 . . . . 112.9(4) ?
C20 C15 P5 C25 . . . . -69.8(4) ?
C16 C15 P5 C35 . . . . -126.0(4) ?
C20 C15 P5 C35 . . . . 51.4(4) ?
C15 C16 C17 C18 . . . . 1.2(8) ?
O41 P4 O43 C43B . . . . -19(3) ?
O44 P4 O43 C43B . . . . 101(3) ?
N4 P4 O43 C43B . . . . -150(3) ?
O41 P4 O43 C43A . . . . -56.0(15) ?
O44 P4 O43 C43A . . . . 63.6(15) ?
N4 P4 O43 C43A . . . . 173.3(14) ?
C16 C17 C18 C19 . . . . 0.7(10) ?
C20 C19 C18 C17 . . . . -1.9(10) ?
O22 C21 C22 Cl23 . . . . 21.9(5) ?
N2 C21 C22 Cl23 . . . . -160.4(3) ?
O22 C21 C22 Cl22 . . . . 145.0(3) ?
N2 C21 C22 Cl22 . . . . -37.2(5) ?
O22 C21 C22 Cl21 . . . . -96.2(4) ?
N2 C21 C22 Cl21 . . . . 81.5(4) ?
C39 C38 C37 C36 . . . . 1.6(7) ?
O42 C41 C42 Cl3A . . . . -46.1(3) ?
N4 C41 C42 Cl3A . . . . 136.8(3) ?
O42 C41 C42 Cl1B . . . . 112.4(9) ?
N4 C41 C42 Cl1B . . . . -64.6(9) ?
O42 C41 C42 Cl3B . . . . -20.9(7) ?
N4 C41 C42 Cl3B . . . . 162.0(7) ?
O42 C41 C42 Cl2B . . . . -127.1(6) ?
N4 C41 C42 Cl2B . . . . 55.9(6) ?
O42 C41 C42 Cl1A . . . . 72.4(3) ?
N4 C41 C42 Cl1A . . . . -104.6(3) ?
O42 C41 C42 Cl2A . . . . -168.8(3) ?
N4 C41 C42 Cl2A . . . . 14.2(4) ?
C39 C40 C35 C36 . . . . 2.9(7) ?
C39 C40 C35 P5 . . . . 179.2(4) ?
C45 P5 C35 C40 . . . . 114.3(4) ?
C25 P5 C35 C40 . . . . -5.9(4) ?
C15 P5 C35 C40 . . . . -126.4(4) ?
C45 P5 C35 C36 . . . . -69.2(4) ?
C25 P5 C35 C36 . . . . 170.5(3) ?
C15 P5 C35 C36 . . . . 50.1(4) ?
Lu1 O12 C11 N1 . . . . -3.7(7) ?
Lu1 O12 C11 C12 . . . . 175.0(3) ?
Cl11 C12 C11 O12 . . . . 171.8(3) ?
Cl12 C12 C11 O12 . . . . 49.2(4) ?
Cl13 C12 C11 O12 . . . . -67.6(4) ?
Cl11 C12 C11 N1 . . . . -9.2(5) ?
Cl12 C12 C11 N1 . . . . -131.8(3) ?
Cl13 C12 C11 N1 . . . . 111.4(4) ?
O12 C11 N1 P1 . . . . 7.2(7) ?
C12 C11 N1 P1 . . . . -171.6(3) ?
O11 P1 N1 C11 . . . . 3.1(4) ?
O14 P1 N1 C11 . . . . -124.5(4) ?
O13 P1 N1 C11 . . . . 128.2(4) ?
O42 C41 N4 P4 . . . . -0.9(7) ?
C42 C41 N4 P4 . . . . 175.4(2) ?
O41 P4 N4 C41 . . . . -3.3(4) ?
O43 P4 N4 C41 . . . . 122.5(3) ?
O44 P4 N4 C41 . . . . -127.6(3) ?
C28 C27 C26 C25 . . . . -2.7(8) ?
C38 C37 C36 C35 . . . . 0.2(7) ?
C40 C35 C36 C37 . . . . -2.5(7) ?
P5 C35 C36 C37 . . . . -179.0(3) ?
C25 P5 C45 C50 . . . . -41.1(4) ?
C15 P5 C45 C50 . . . . 79.3(4) ?
C35 P5 C45 C50 . . . . -163.6(4) ?
C25 P5 C45 C46 . . . . 142.4(4) ?
C15 P5 C45 C46 . . . . -97.2(4) ?
C35 P5 C45 C46 . . . . 19.8(4) ?
C27 C26 C25 C30 . . . . 0.4(7) ?
C27 C26 C25 P5 . . . . -177.6(4) ?
C45 P5 C25 C30 . . . . -60.7(4) ?
C15 P5 C25 C30 . . . . 179.3(3) ?
C35 P5 C25 C30 . . . . 61.5(4) ?
C45 P5 C25 C26 . . . . 117.4(4) ?
C15 P5 C25 C26 . . . . -2.6(4) ?
C35 P5 C25 C26 . . . . -120.4(4) ?
C48 C47 C46 C45 . . . . 0.1(7) ?
C50 C45 C46 C47 . . . . 2.4(7) ?
P5 C45 C46 C47 . . . . 178.8(3) ?
C26 C25 C30 C29 . . . . 2.2(7) ?
P5 C25 C30 C29 . . . . -179.7(4) ?
C26 C27 C28 C29 . . . . 2.3(8) ?
C46 C47 C48 C49 . . . . -3.5(8) ?
C25 C30 C29 C28 . . . . -2.6(7) ?
C27 C28 C29 C30 . . . . 0.3(8) ?
C46 C45 C50 C49 . . . . -1.5(8) ?
P5 C45 C50 C49 . . . . -178.2(4) ?
C47 C48 C49 C50 . . . . 4.4(9) ?
C45 C50 C49 C48 . . . . -1.9(9) ?