#------------------------------------------------------------------------------
#$Date: 2023-12-01 04:09:39 +0100 (Fri, 01 Dec 2023) $
#$Revision: 287919 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022952.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_2022952
loop_
_publ_author_name
'Kariaka, Nataliia S.'
'Dyakonenko, Viktoriya V.'
'Znovjyak, Kateryna O.'
'Shishkina, Svitlana V.'
'Amirkhanov, Volodymyr M.'
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of the
 tetrakis complex NaNdPyr4(i-PrOH)2·i-PrOH with a
 carbacylamidophosphate of the amide type
;
_journal_coeditor_code           MW2199
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1218
_journal_page_last               1222
_journal_paper_doi               10.1107/S2056989023010071
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac
'[Na Nd (C10 H16 Cl3 N3 O2)4 (C3 H8 O1)2], C3 H8 O'
_chemical_formula_moiety         'C46 H80 Cl12 N12 Na Nd O10 P4, C3 H8 O'
_chemical_formula_sum            'C49 H88 Cl12 N12 Na Nd O11 P4'
_chemical_formula_weight         1737.82
_chemical_name_systematic
'Tetrakis{<i>N</i>-[bis(pyrrolidin-1-yl)phosphoryl]acetamidato}bis(propan-2-ol)neodymiumsodium propan-2-ol monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                98.301(3)
_cell_angle_beta                 97.814(3)
_cell_angle_gamma                117.051(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7712(4)
_cell_length_b                   13.6102(4)
_cell_length_c                   24.7288(8)
_cell_measurement_reflns_used    6677
_cell_measurement_temperature    103
_cell_measurement_theta_max      30.1390
_cell_measurement_theta_min      3.2830
_cell_volume                     3687.5(2)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2014)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> 1.5 (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      103.00
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29184
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.091
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro, Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       block
_exptl_crystal_F_000             1778
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.760
_refine_diff_density_min         -1.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         14464
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0411P)^2^+3.2978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                12181
_reflns_number_total             14464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2199sup1.cif
_cod_data_source_block           I
_cod_database_code               2022952
_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   4 15231.0 992.495   3
   0   0   5 33233.8 1697.63   3
   0   0   6 3785.77 646.850   3
   0   0   7 224616. 6750.11   3
   0   0   8 5089.28 878.813   3
   0   0   9 143741. 5295.72   3
   0   0  10 3286.60 788.181   3
   0   0  11 22130.3 1972.16   3
   0   0  12 12201.2 1552.88   3
   0   0  13 59641.8 3571.93   3
   0   0  14 108072. 5203.98   3
   0   0  15 23725.9 2355.05   3
   0   0  16 127850. 6037.29   3
   0   0 -17 2757.91 713.832   4
   0   0  17 4921.74 1298.83   3
   0   0 -18 9075.77 1215.35   4
   0   0  18 7020.18 1456.88   3
   0   0  19 30147.6 2947.19   3
   0   0 -19 26353.6 2095.43   4
   0   0  20 13836.3 2042.32   3
   0   0 -20 12628.5 1476.74   4
   0   0 -21 54625.4 3243.62   4
   0   0  21 56431.8 4376.09   3
   0   0 -22 7394.56 1159.80   4
   0   0  22 4823.82 1357.13   3
   0   0  23 38420.9 3748.99   3
   0   0  24 23749.1 3025.16   3
   0   0  25 10533.0 1790.29   6
   0   0  25 13363.4 2259.45   3
   0   0  26 3609.55 1162.14   3
   0   0  26 2541.73 971.526   6
   0   0  27 25359.1 2909.60   6
   0   0  27 29998.5 3608.54   3
   0   0  28 7848.61 1943.01   3
   0   0  28 6574.11 1527.37   6
   0   0  29 4112.13 1565.35   3
   0   0  29 4334.37 1271.49   6
   0   0  30 14060.2 2672.17   3
   0   0  31 2701.63 1225.04   3
   0   0  32 662.617 683.921   3
   0   0  33 3874.41 1588.98   3
   0   0  34 2504.03 1276.00   3
   0  -1  34 3720.78 1457.70   3
   0  -1  33-64.3714 308.080   3
   0  -1  32 3222.10 1290.73   3
   0  -1  31 10621.5 2351.33   3
   0  -1  30 8550.24 1922.92   3
   0  -1  29 23180.0 3330.81   3
   0  -1  28 42925.7 3812.08   6
   0  -1  28 47062.8 4581.06   3
   0  -1  27 1004.22 652.265   6
   0  -1  27 1334.22 1048.17   3
   0  -1  26 20653.1 2900.90   3
   0  -1  26 17535.8 2283.08   6
   0  -1  25 14381.3 2406.26   3
   0  -1  24 31792.0 3442.78   3
   0  -1  23 596.475 457.480   3
   0  -1  22 12072.3 2029.34   3
   0  -1  21 37376.2 3462.99   3
   0  -1  20 2285.80 992.449   3
   0  -1  19 38393.1 3364.51   3
   0  -1  18 69968.3 4462.22   3
   0  -1  17 26616.3 2602.40   3
   0  -1  16 14536.9 1871.78   3
   0  -1  15 90019.6 4727.56   3
   0  -1  14 43652.7 3146.57   3
   0  -1  13 306764. 9889.77   3
   0  -1  12 32260.4 2454.68   3
   0  -1  11 49140.3 2967.42   3
   0  -1  10 306394. 9219.70   3
   0  -1   9 155406. 5501.66   3
   0  -1   8 4174.54 724.625   3
   0  -1   7 431351. 11589.8   3
   0  -1   7 456549. 10961.0   5
   0   1  -6 320764. 7992.29   5
   0  -1   6 332631. 8705.54   3
   0  -1   6 327870. 8158.68   5
   0  -1   5 130930. 3827.12   5
   0  -1   5 143153. 4255.02   3
   0   1  -5 140750. 3818.44   5
   0   1  -4 132065. 3920.36   3
   0   1   3 12240.6 693.940   4
   0   1   3 13924.0 794.416   3
   0  -1  -4 167469. 4837.39   3
   0   1   4 185566. 4694.51   4
   0   1   4 176147. 4917.26   3
   0  -1  -4 179654. 4600.67   4
   0   1   5 308386. 8131.93   3
   0  -1  -5 314978. 7674.33   4
   0   1   6 623812. 15238.3   3
   0  -1  -6 648430. 14647.8   4
   0  -1  -7 9567.28 806.588   4
   0   1   7 8887.59 1028.66   3
   0  -1  -8 38715.2 1846.59   4
   0   1   8 38097.4 2295.74   3
   0  -1  -9 146882. 4627.16   4
   0   1   9 146637. 5399.98   3
   0   1  10 8609.79 1162.47   3
   0  -1 -10 6137.73 761.253   4
   0   1  11 1704.47 720.522   3
   0  -1 -11 960.476 389.962   4
   0  -1 -12 666.267 324.242   4
   0   1  12 633.031 552.333   3
   0  -1 -13 17943.9 1463.03   4
   0   1  13 19389.1 1982.81   3
   0  -1 -14 103810. 4161.45   4
   0   1  14 108413. 5256.26   3
   0   1  15 182488. 7444.99   3
   0  -1 -15 170075. 5928.74   4
   0   1  16 11776.2 1781.70   3
   0  -1 -16 10316.0 1235.17   4
   0   1  17 44148.7 3501.68   3
   0  -1 -17 39196.0 2488.17   4
   0  -1 -18 51126.1 2959.98   4
   0   1  18 60755.0 4218.48   3
   0   1  19 7101.47 1517.18   3
   0  -1 -19 5656.29 954.590   4
   0  -1 -20 1051.34 409.171   4
   0   1  20 1097.52 652.091   3
   0  -1 -21 546.302 329.263   4
   0   1  21 917.293 644.945   3
   0   1  22 31330.2 3323.94   3
   0   1  23 3757.28 1203.60   3
   0   1  24 16804.7 2563.71   3
   0   1  24 16053.5 2244.16   6
   0   1  25 4195.89 1185.02   6
   0   1  25 4968.04 1552.33   3
   0   1  26 4447.41 1379.95   3
   0   1  26 4742.08 1177.60   6
   0   1  27 2640.05 875.896   6
   0   1  27 3068.03 1241.17   3
   0   1  28 25160.8 3504.56   3
   0   1  28 20819.3 2794.77   6
   0   1  29 1728.31 837.118   6
   0   1  29 672.395 444.398   3
   0   1  30 261.558 381.314   6
   0   1  30-427.168 823.379   3
   0   1  31 5479.05 1851.69   3
   0   1  31 2596.33 1038.15   6
   0   1  32 286.032 514.962   3
   0   1  33 963.885 754.133   3
   0   1  34 330.349 614.611   3
   0  -2  34 2764.37 1206.26   3
   0  -2  33 5710.18 1811.35   3
   0  -2  32 2558.64 1271.47   3
   0  -2  31 33072.7 4060.20   3
   0  -2  30 14443.2 2745.87   3
   0  -2  29 5540.65 1499.29   3
   0  -2  28 1615.97 862.871   3
   0  -2  27 25692.7 3253.40   3
   0  -2  26-56.3307 377.267   3
   0  -2  26 591.468 519.433   6
   0  -2  25 12275.3 2143.12   3
   0  -2  24 8061.12 1737.34   3
   0  -2  23 8227.80 1655.85   3
   0  -2  22 43744.5 3805.00   3
   0  -2  21 5290.87 1492.44   3
   0  -2  20 239897. 9657.06   3
   0  -2  19 38736.8 3306.93   3
   0  -2  18 24678.3 2530.60   3
   0  -2  17 494.852 326.864   3
   0  -2  16 1331.04 733.678   3
   0  -2  15 3838.70 979.155   3
   0  -2  14 23722.1 2253.13   3
   0  -2  13 160416. 6305.20   3
   0  -2  12 19955.4 1846.59   3
   0  -2  11 142704. 5513.54   3
   0   2 -10 65843.8 2745.07   5
   0  -2  10 71052.3 3385.91   3
   0   2  -9 67108.1 2690.65   5
   0  -2   9 66084.0 3130.95   3
   0  -2   8 13547.6 1256.28   3
   0   2  -8 12537.6 990.826   5
   0   2  -7 102735. 3439.67   5
   0  -2   7 110703. 3893.91   3
   0  -2   6 25731.2 1504.80   3
   0   2  -6 22803.0 1255.40   5
   0  -2   5 359.741 249.657   3
   0  -2   4 536258. 12579.0   3
   0  -2   3 23154.6 1042.18   7
   0  -2   3 23969.7 1137.67   1
   0   2  -3 23173.2 1113.80   3
   0   2  -2 69226.8 2054.76   7
   0   2  -2 73108.1 1910.25   6
   0   2  -1 2436.46 297.737   6
   0   2  -1 2484.05 268.368   7
   0   2  -1 2059.55 304.981   1
   0   2   0 20982.8 1120.94   1
   0   2   0 27357.5 1197.51   6
   0   2   0 27533.4 989.309   7
   0  -2  -1 1755.21 307.044   1
   0   2   1 1807.05 237.702   7
   0   2   2 4972.68 446.999   3
   0  -2  -2 4677.80 533.236   1
   0  -2  -3 121558. 3778.52   1
   0  -2  -3 111700. 3388.11   3
   0   2   3 119999. 3416.44   3
   0   2   4 109193. 3426.42   3
   0  -2  -4 109325. 3741.87   1
   0   2   5 73484.9 2760.32   3
   0   2   6 972.688 385.503   3
   0   2   7 34617.1 2022.95   3
   0   2   8 128196. 4765.83   3
   0   2   9 73891.5 3494.71   3
   0   2  10 42915.3 2700.26   3
   0   2  11 837.254 398.208   3
   0   2  12 76047.0 4075.52   3
   0   2  13 101685. 5066.35   3
   0   2  14 40460.9 3092.08   3
   0   2  15 20307.1 2262.04   3
   0   2  16 29140.4 2796.32   3
   0   2  17 54900.0 4009.39   3
   0   2  18 28399.8 3014.33   3
   0   2  19-13.8300 577.280   3
   0   2  20 8969.76 1677.78   3
   0   2  21 40999.2 3833.56   3
   0   2  22 27597.1 3224.52   3
   0   2  23 12361.4 2197.30   3
   0   2  23 12063.6 1959.21   6
   0   2  24 811.813 641.270   6
   0   2  24 184.045 734.086   3
   0   2  25 22018.6 3037.18   3
   0   2  25 14779.4 2255.16   6
   0   2  26 2402.83 958.841   3
   0   2  26 1638.39 766.707   6
   0   2  27 23.4104 631.031   6
   0   2  27 3091.85 1249.24   3
   0   2  28 4.20137 372.690   6
   0   2  28-380.800 553.398   3
   0   2  29 15948.9 2903.22   3
   0   2  29 12302.9 2243.97   6
   0   2  30 784.867 836.394   3
   0   2  30 698.608 296.951   6
   0   2  31 526.127 433.766   3
   0   2  31 13.5770 516.840   6
   0   2  32 11214.1 2243.21   6
   0   2  32 17054.4 3122.33   3
   0   2  33 3122.69 1465.65   3
   0  -3  35 4893.19 1630.92   3
   0  -3  34 4208.45 1466.60   3
   0  -3  33 11957.1 2507.78   3
   0  -3  32 4389.85 1474.85   3
   0  -3  31 1237.49 813.993   3
   0  -3  30 4698.00 1441.40   3
   0  -3  29-113.140 451.918   3
   0  -3  28 6248.73 1681.10   3
   0  -3  27 906.700 437.373   3
   0  -3  26 18410.5 2657.21   3
   0  -3  25 17922.5 2588.78   3
   0  -3  24 25644.0 3036.33   3
   0  -3  23 34910.2 3452.91   3
   0  -3  22 1141.44 825.482   3
   0  -3  21 102366. 5942.88   3
   0  -3  20 2089.26 1057.12   3
   0  -3  19 83357.0 4997.34   3
   0  -3  18 20283.4 2319.40   3
   0  -3  17 28839.2 2694.12   3
   0  -3  16 5116.94 1100.03   3
   0  -3  15 21050.4 2140.31   3
   0  -3  14 88116.4 4490.40   3
   0   3 -14 85843.3 3677.35   5
   0  -3  13 970.490 581.152   3
   0   3 -13 1279.28 465.034   5
   0   3 -12 136231. 4801.55   5
   0  -3  12 134454. 5485.82   3
   0   3 -11 47182.0 2399.19   5
   0  -3  11 44366.6 2716.28   3
   0  -3  10 44608.8 2624.05   3
   0   3 -10 46799.0 2334.55   5
   0  -3   9 20060.9 1584.33   3
   0   3  -9 21201.9 1443.18   5
   0  -3   9 18105.1 885.280   6
   0  -3   8 9910.35 567.559   6
   0  -3   8 11272.1 1107.45   3
   0  -3   7 100950. 2682.56   6
   0  -3   7 114407. 3866.63   3
   0  -3   6 22693.8 1299.87   7
   0  -3   6 19242.6 764.320   6
   0  -3   6 20729.0 1349.82   3
   0  -3   5 226905. 5464.56   6
   0   3  -5 230370. 5463.52   6
   0  -3   5 246556. 6455.92   1
   0  -3   5 244336. 6238.46   7
   0  -3   4 31836.8 1446.86   7
   0  -3   4 31772.9 1182.89   6
   0   3  -4 34032.5 1187.31   6
   0  -3   4 33286.7 1624.45   1
   0   3  -3 38886.7 1597.88   7
   0  -3   3 41659.0 1808.01   1
   0  -3   3 40564.6 1596.83   7
   0  -3   3 38775.6 1470.92   6
   0   3  -3 39634.4 1434.82   6
   0   3  -2 1940.92 297.863   7
   0  -3   2 1985.08 290.913   7
   0   3  -2 2547.99 346.718   6
   0  -3   2 2426.32 397.994   1
   0   3  -1 121030. 3497.40   7
   0  -3   1 129162. 3513.56   7
   0  -3   1 137711. 4042.14   1
   0   3  -1 137275. 3859.60   6
   0   3   0 41122.2 1815.38   6
   0  -3   0 40531.1 1514.25   7
   0   3   0 36027.1 1421.67   7
   0  -3   0 38923.7 1801.50   1
   0  -3  -1 10300.6 739.270   7
   0   3   1 8938.91 661.270   7
   0  -3  -1 9857.92 895.046   1
   0   3   2 491999. 11441.8   3
   0  -3  -2 461995. 11953.3   1
   0  -3  -3 154199. 4843.09   1
   0   3   3 145660. 4300.91   3
   0   3   4 466262. 11592.0   3
   0  -3  -4 489209. 12271.8   1
   0  -3  -5 3120.77 613.966   1
   0   3   5 2420.66 499.185   3
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   6 -19   5 2873.15 1253.05   1
   6 -19   6 3325.49 1256.89   1
   6 -19   7 1111.73 964.628   1
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   7   2  -7 125937. 5038.11   2
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   7   2   4 6859.73 1368.87   3
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   7   2  12 29784.0 3274.98   3
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   7   2  14 31809.0 3553.47   3
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   7   2  16 34872.7 3901.09   3
   7   2  17 2155.49 1027.86   3
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   8 -17  -9 163.583 717.721   1
   8 -17  -8 10397.2 2239.76   1
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   8 -17  -7 11284.4 2294.87   1
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   8 -17  -3 550.098 291.387   1
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   8 -17   3 22608.4 3142.37   1
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   8 -17   5 2438.18 1221.12   1
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   8 -17  10 3836.10 1414.84   1
   8 -17  11 8332.36 1924.61   1
   8 -17  12 859.708 1032.31   1
   8 -17  13 7756.21 1918.93   1
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   8 -17  15 18437.4 2927.64   1
   8 -17  16 3615.57 1582.59   1
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   8 -16 -12 711.962 646.434   1
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   8 -12  13 46.2779 541.995   2
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   8  -8  13 72497.8 4781.58   3
   8  -8  14 14143.4 2112.53   3
   8  -8  15 23579.1 2804.57   3
   8  -8  16 784.004 685.128   3
   8  -8  17 19471.6 2653.24   3
   8  -8  18 258.083 381.824   3
   8  -8  19 11272.3 2087.53   3
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   8  -8  26 1702.04 787.369   3
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   8  -5   3 12304.6 1383.21   4
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   8  -5   4 8132.51 1077.71   4
   8  -5   5 173458. 6662.14   3
   8  -5   6 25808.1 2269.35   3
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   8  -5   8 63937.1 3885.67   3
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   8  -4   4 159814. 5789.99   4
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   8  -4  10 35564.6 3077.15   3
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   8  -4  15 30536.7 3282.77   3
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   8  -3  11 18076.8 2304.18   3
   8  -3  12 65417.9 4551.75   3
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   8  -2   9 45155.1 3550.35   3
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   8  -2  11 56826.3 4182.15   3
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   8  -2  14 293.748 473.154   3
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   8  -1  -4 27783.6 2333.64   2
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   8  -1  -2 15194.9 991.678   1
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   8  -1   3 16975.5 1997.17   3
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   8  -1   4 419.310 378.549   3
   8  -1   5 47679.6 3518.46   3
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   9 -18  -3 4214.18 1447.15   1
   9 -18  -2 253.013 330.222   1
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   9 -18   0 15105.5 2701.65   1
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   9   1  19 26639.5 3906.61   3
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   9   2   7 32130.3 3391.13   3
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   9   4  -8 20059.5 2022.14   2
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   9   4  -7 31052.4 2590.49   2
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   9   4   5 22956.0 2997.36   3
   9   4   6 2599.95 1027.76   3
   9   4   7 29421.5 3450.17   3
   9   4   8 7111.02 1812.32   3
   9   4   9 11299.5 2184.34   3
   9   4  10 851.380 730.849   3
   9   4  11 27677.2 3620.73   3
   9   4  12 3362.20 1286.22   3
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   9   4  14 13841.8 2678.76   3
   9   4  15 9023.07 2268.59   3
   9   4  16 8082.68 2197.67   3
   9   4  17-598.915 619.155   3
   9   4  18 12150.3 2780.94   3
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   9   5  -6 9695.20 1841.88   5
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   9   5   0 14100.0 2168.70   5
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   9   5   1 34749.3 3348.32   5
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   9   5   2 48529.7 4396.71   3
   9   5   2 38963.4 3548.23   5
   9   5   3 9945.18 1737.88   5
   9   5   3 13471.3 2322.50   3
   9   5   4 9599.23 1942.71   3
   9   5   5 1422.21 866.728   3
   9   5   6 11171.4 2143.66   3
   9   5   7 7497.19 1815.54   3
   9   5   8 10143.9 2129.81   3
   9   5   9 7589.44 1949.14   3
   9   5  10 10812.0 2299.95   3
   9   5  11 23844.5 3402.97   3
   9   5  12 2254.61 1196.17   3
   9   5  13 13368.4 2672.25   3
   9   5  14 576.559 692.714   3
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   9   5  16-285.233 730.660   3
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 -17   2   6 492.248 437.566   7
  17  -2  -6 3237.33 1308.59   2
 -17   2   5 627.144 307.946   7
  17  -2  -5 1330.01 907.868   2
  17  -2  -4 1283.94 834.946   3
 -17   2   4 1462.98 1077.31   7
  17  -2  -4 1225.83 744.968   2
  17  -2  -3 698.227 596.048   3
 -17   2   3 959.204 879.411   7
  17  -2  -3 416.846 566.329   2
  17  -2  -2 1880.85 976.963   2
  17  -2  -1 2349.88 1430.70   2
  17  -2   0 5528.58 1767.47   2
  17  -2   1 13399.2 2759.51   2
  17  -2   2 18192.8 3223.21   2
  17  -1  -5 575.104 871.425   2
  17  -1  -4 12846.2 2666.01   2
  17  -1  -3 1104.82 974.676   2
  17  -1  -2 7207.65 2021.65   2
  17  -1  -1 9403.32 2293.57   2
  17  -1   0 5873.13 1965.48   2
  18 -11 -12-228.830 889.530   4
  18 -11 -11 1591.73 944.956   4
  18 -11 -10 1748.80 987.650   4
  18 -11  -7 5419.70 1695.02   2
  18 -11  -6 5299.16 1666.01   2
  18 -11  -5 5141.18 1694.16   2
  18 -11  -4-220.980 844.132   2
  18 -11  -3 13615.3 2649.10   2
  18 -11  -2 3472.68 1510.32   2
  18 -11  -1 9549.73 2245.11   2
  18 -10 -13 15289.3 3153.83   4
  18 -10 -12 207.322 787.569   4
  18 -10 -11-440.849 842.858   4
  18 -10 -10 12003.2 2727.62   4
  18 -10  -9-441.542 768.272   4
  18 -10  -8 7573.13 2198.78   4
  18 -10  -8 12866.2 2687.19   2
  18 -10  -7 1363.46 1118.79   4
  18 -10  -7 6501.52 1948.83   2
  18 -10  -6 5475.56 1732.13   4
  18 -10  -6 13674.3 2662.12   2
  18 -10  -5 8122.94 2110.25   2
  18 -10  -4 18850.1 3095.57   2
  18 -10  -3 805.023 1130.32   2
  18 -10  -2 7531.11 1948.16   2
  18 -10  -1 6838.29 1879.26   2
  18 -10   0 1566.77 898.433   2
  18 -10   1 9734.59 2190.95   2
  18  -9 -14 6921.76 2215.91   4
  18  -9 -13 3239.61 1648.21   4
  18  -9 -12 6855.31 2210.54   4
  18  -9 -11 3319.53 1477.50   4
  18  -9 -10 3191.67 1523.23   4
  18  -9  -9 10240.3 2566.80   4
  18  -9  -9 18207.2 3103.87   2
  18  -9  -8-600.261 950.655   4
  18  -9  -8 2712.51 1322.95   2
  18  -9  -7 7818.83 2132.19   4
  18  -9  -7 12438.4 2579.07   2
  18  -9  -6-303.336 611.804   4
  18  -9  -6 1932.54 1416.52   2
  18  -9  -5 2361.36 1108.37   4
  18  -9  -5 6309.10 1957.44   2
  18  -9  -4 1119.74 841.169   2
  18  -9  -3 3696.96 1349.19   2
  18  -9  -2 6069.29 1865.07   2
  18  -9  -1 1010.72 1173.78   2
  18  -9   0 11270.7 2399.99   2
  18  -9   1 1517.62 931.152   2
  18  -8 -14-68.1897 657.806   4
  18  -8 -13 3333.87 1587.49   4
  18  -8 -12 2268.09 1227.47   4
  18  -8 -11 5062.25 1816.29   4
  18  -8 -10 3721.27 1599.60   4
  18  -8 -10 4264.99 1462.91   2
  18  -8  -9 1423.47 1023.65   4
  18  -8  -9 87.1185 437.495   2
  18  -8  -8 4658.80 1671.58   4
  18  -8  -8 8627.82 2068.88   2
  18  -8  -7 3101.08 1492.86   4
  18  -8  -7 6718.87 1795.81   2
  18  -8  -6 8059.47 2213.26   4
  18  -8  -6 7678.69 2153.42   2
  18  -8  -5 11787.6 2566.29   2
  18  -8  -4 4205.18 1674.63   2
  18  -8  -3 4575.73 1641.49   2
  18  -8  -2-276.956 651.962   2
  18  -8  -1 4000.98 1462.75   3
  18  -8  -1 8137.58 2152.91   2
  18  -8   0-505.018 569.352   3
  18  -8   0 1713.01 1173.74   2
  18  -8   1 9996.58 2181.02   3
  18  -8   1 15233.9 2862.03   2
  18  -8   2 1737.14 1017.38   3
  18  -8   3 7809.17 1992.99   3
  18  -8   4 7473.49 1977.13   3
  18  -8   5 3048.84 1303.07   3
  18  -8   6 873.421 759.872   3
  18  -7 -14 771.807 1090.76   4
  18  -7 -13 5101.94 2153.94   4
 -18   7  13 2317.83 1125.17   7
  18  -7 -12 2259.38 1355.02   4
 -18   7  12 1513.02 893.429   7
  18  -7 -11 2999.30 1381.37   4
 -18   7  11 1001.04 728.878   7
  18  -7 -11 1752.22 927.981   2
  18  -7 -10 2995.12 1600.80   4
 -18   7  10 1788.39 930.236   7
  18  -7 -10 2189.62 1101.16   2
  18  -7  -9 7342.69 2201.61   4
 -18   7   9 8805.98 2058.02   7
  18  -7  -9 9123.14 2236.58   2
  18  -7  -8 530.595 861.479   4
 -18   7   8 1086.70 820.670   7
  18  -7  -8 3153.41 1273.15   2
  18  -7  -7 6190.91 1777.19   3
  18  -7  -7 5349.85 1905.42   4
 -18   7   7 6371.18 1832.69   7
  18  -7  -6 11452.6 2372.94   3
  18  -7  -6 9557.68 2381.67   4
 -18   7   6 11202.4 2344.60   7
  18  -7  -6 18234.6 3154.88   2
  18  -7  -5 2598.00 1246.50   3
 -18   7   5 3843.09 1451.84   7
  18  -7  -5 5994.68 2016.09   2
  18  -7  -4 4260.64 1499.30   3
  18  -7  -4 5903.05 1813.84   2
  18  -7  -3 78.0082 344.141   3
  18  -7  -3 1827.83 1024.45   2
  18  -7  -2 2169.91 956.479   3
  18  -7  -2 5322.38 1776.42   2
  18  -7  -1-343.029 761.130   3
  18  -7  -1 1619.80 1118.42   2
  18  -7   0 10558.1 2344.84   3
  18  -7   0 15665.0 2945.99   2
  18  -7   1 1762.87 1015.32   3
  18  -7   2 3542.89 1478.97   3
  18  -7   3 1132.88 825.429   3
  18  -7   4 3930.60 1482.56   3
  18  -7   5 398.642 662.059   3
 -18   6  18 526.971 408.299   7
 -18   6  17 436.086 645.299   7
 -18   6  16 9031.37 2285.85   7
 -18   6  15 5804.55 1863.87   7
  18  -6 -14 8361.41 2675.06   4
 -18   6  14 7608.98 2053.09   7
  18  -6 -13 3571.36 1785.37   4
 -18   6  13 3206.59 1369.55   7
  18  -6 -12 6575.72 1900.13   2
  18  -6 -12 7177.70 2342.85   4
 -18   6  12 2293.83 1150.61   7
  18  -6 -11-577.383 1053.45   4
 -18   6  11 570.885 805.186   7
  18  -6 -11-106.796 652.293   2
  18  -6 -10 9231.92 2683.48   4
 -18   6  10 9308.09 2236.62   7
  18  -6 -10 8564.04 2156.42   2
  18  -6  -9 788.536 1216.52   4
 -18   6   9-666.013 891.163   7
  18  -6  -9-390.146 566.191   2
  18  -6  -8 5518.85 2004.70   4
 -18   6   8 3668.54 1349.02   7
  18  -6  -8 3895.32 1552.93   2
  18  -6  -7 2044.66 1166.76   4
 -18   6   7 2865.85 1181.80   7
  18  -6  -7 1652.17 1089.11   2
  18  -6  -6 4911.20 1623.39   3
 -18   6   6 1940.74 1090.35   7
  18  -6  -6 2881.50 1298.35   2
  18  -6  -5 8840.03 2161.87   3
 -18   6   5 7192.24 1935.51   7
  18  -6  -5 6979.57 1966.25   2
  18  -6  -4 2832.70 1229.53   3
  18  -6  -4 2209.93 1265.55   2
  18  -6  -3 10126.6 2321.22   3
  18  -6  -3 14276.5 2726.37   2
  18  -6  -2 233.495 384.247   3
  18  -6  -2 1500.80 1227.13   2
  18  -6  -1 12956.7 2608.03   3
  18  -6  -1 17546.4 3102.34   2
  18  -6   0 2349.25 1087.77   3
  18  -6   0 1802.59 1100.32   2
  18  -6   1 130.429 580.659   3
  18  -6   2 42.6676 310.589   3
 -18   5  16 7469.73 2074.04   7
 -18   5  15 1495.54 1106.09   7
  18  -5 -14 3635.15 1980.01   4
 -18   5  14 4197.44 1521.87   7
  18  -5 -13 2218.16 1456.03   4
 -18   5  13 1333.03 862.717   7
  18  -5 -12-105.466 613.128   4
 -18   5  12-511.490 812.407   7
  18  -5 -12-6.79120 372.872   2
  18  -5 -11 817.971 1068.02   4
 -18   5  11 756.058 869.739   7
  18  -5 -11 3107.77 1397.61   2
  18  -5 -10 4132.04 1823.19   4
 -18   5  10 5605.43 1761.35   7
  18  -5 -10 8283.90 2092.41   2
  18  -5  -9 868.283 935.093   4
 -18   5   9-1419.50 901.666   7
  18  -5  -9 568.372 460.338   2
  18  -5  -8 1971.61 1294.66   4
 -18   5   8 2670.07 1066.96   7
  18  -5  -8 1815.49 1115.49   2
 -18   5   7 2171.19 1243.28   7
  18  -5  -7 4014.04 1480.34   2
  18  -5  -6 3665.22 1430.61   3
 -18   5   6 2170.88 1064.20   7
  18  -5  -6 3626.70 1372.90   2
  18  -5  -5-243.000 321.194   3
 -18   5   5 648.678 775.326   7
  18  -5  -5 1154.13 980.536   2
  18  -5  -4 12968.4 2645.43   3
 -18   5   4 12711.3 2641.89   7
  18  -5  -4 11725.8 2525.07   2
  18  -5  -3-354.540 581.893   3
  18  -5  -3 1180.23 1213.97   2
  18  -5  -2 4926.01 1702.70   3
  18  -5  -2 6153.69 1897.63   2
  18  -5  -1 458.797 526.410   3
  18  -5  -1 1131.98 783.310   2
  18  -4 -13 547.972 521.951   2
  18  -4 -13 1217.61 1051.71   4
 -18   4  13-313.638 738.150   7
  18  -4 -12 1048.33 1050.20   4
 -18   4  12 566.405 782.928   7
  18  -4 -12 1568.86 787.491   2
 -18   4  11 4504.72 1719.12   7
  18  -4 -11 3395.66 1767.69   4
  18  -4 -11 6314.30 1869.72   2
 -18   4  10 1226.24 1007.10   7
  18  -4 -10 1304.89 910.853   4
  18  -4 -10 2108.63 1082.24   2
 -18   4   9 277.615 570.409   7
  18  -4  -9 106.910 495.658   4
  18  -4  -9 1120.93 836.359   2
 -18   4   8 4817.40 1647.02   7
  18  -4  -8 2372.81 1173.80   2
 -18   4   7 1271.49 974.742   7
  18  -4  -7 2950.26 1353.93   2
  18  -4  -6 1157.29 957.502   3
 -18   4   6 2518.56 1326.43   7
 -18   4   5 2498.38 1221.26   7
  18  -4  -5 2622.73 1335.80   2
 -18   4   4 647.104 820.227   7
  18  -4  -4-638.861 666.650   2
  18  -4  -3 3113.32 1388.67   2
  18  -3 -10 681.266 637.715   2
  18  -3  -9 6810.73 1855.73   2
  18  -3  -8 3452.74 1389.69   2
  18  -3  -7 1088.35 935.517   2
  18  -3  -6 956.893 758.904   2
  18  -3  -5-386.881 861.972   2
  18  -3  -4 3977.16 1470.71   2
  19 -10  -9-208.562 630.945   4
  19 -10  -8 5559.02 1966.39   4
  19 -10  -7-177.771 396.082   4
  19  -9 -10 1208.45 929.564   4
  19  -9  -9 457.173 642.101   4
  19  -9  -8-66.7623 543.258   4
  19  -8 -10 520.073 815.484   4
  19  -8  -9-568.046 873.130   4
  19  -8  -8 220.130 521.682   4
  19  -7 -10-628.383 1023.75   4
  19  -7  -9 573.214 608.934   4
 -19   7   8 420.025 609.785   7
 -19   7   7 454.159 738.559   7
 -19   7   6 1695.73 1134.91   7
  19  -6 -10 2949.15 1658.18   4
   0   0   0    0.00    0.00   0
TITL kiev288_lt in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073  12.771226  13.610172  24.728796  98.3012  97.8144 117.0511
ZERR   16.00   0.000377   0.000382   0.000768   0.0025   0.0026   0.0029
LATT  1
SFAC C H N O
UNIT 176.00 160.00 16.00 16.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              27285
_shelx_res_file
;
TITL kiev288_lt_a.res in P-1
    i.res
    created by SHELXL-2019/3 at 21:22:46 on 30-Oct-2023
REM Old TITL kiev288_lt in P-1
REM SHELXT solution in P-1
REM R1 0.146, Rweak 0.014, Alpha 0.076, Orientation as input
REM Formula found by SHELXT: C43 N17 O13 P4 Cl11 Nd
CELL 0.71073 12.771226 13.610172 24.728796 98.3012 97.8144 117.0511
ZERR 2 0.000377 0.000382 0.000768 0.0025 0.0026 0.0029
LATT 1
SFAC C H Cl N Na Nd O P
UNIT 98 176 24 24 2 2 22 8
DFIX 1.76 0.002 Cl4B C20 Cl4A C20 Cl6B C20 Cl6A C20 Cl5B C20 Cl5A C20
DFIX 1.51 0.002 C44B C46A C44B C45A C44A C45A C44A C46A
SIMU 0.01 0.02 1.6 C45A C46A C44A C44B
SIMU 0.005 0.01 1.8 Cl4B Cl4A Cl6B Cl6A Cl5B Cl5A
SADI 0.005 C45A C44B C44A C45B C46B C44A C46A C44B
SIMU 0.01 0.02 1.5 C44A C45B C46B C46A C44B C45A
SADI 0.005 O10 C44B O10 C44A
L.S. 4
PLAN  50
TEMP -170.15
CONF
HTAB O10 N6
BOND $H
list 4
MORE -1
fmap 2
acta
OMIT 0 52
REM <olex2.extras>
REM <HklSrc "%.\\I.hkl">
REM </olex2.extras>
WGHT    0.041100    3.297800
FVAR       2.96171   0.75653   0.47092
ND1   6    0.496344    0.275199    0.277991    11.00000    0.01428    0.01414 =
         0.01690    0.00184    0.00157    0.00585
CL1   3    1.030866    0.489207    0.389215    11.00000    0.01976    0.05533 =
         0.03856    0.00914   -0.00529    0.01587
CL2   3    0.907822    0.321987    0.285136    11.00000    0.02724    0.04197 =
         0.04405    0.00675    0.00806    0.02202
CL3   3    0.981956    0.557674    0.288388    11.00000    0.02541    0.04555 =
         0.05622    0.03049    0.01435    0.01117
PART 1
CL4A  3    0.018728   -0.005798    0.344642    21.00000    0.12831    0.07466 =
         0.05672   -0.02483    0.06749   -0.05775
PART 2
CL4B  3    0.162932    0.046256    0.396044   -21.00000    0.09889    0.17841 =
         0.08664    0.09211    0.06279    0.10551
PART 1
CL5A  3    0.230636    0.169758    0.420762    21.00000    0.03588    0.15949 =
         0.01842    0.01513    0.00861    0.04428
PART 2
CL5B  3    0.191201    0.266234    0.396099   -21.00000    0.10452    0.11168 =
         0.06650   -0.00535    0.06480    0.02476
PART 1
CL6A  3    0.078412    0.222078    0.351974    21.00000    0.13015    0.15814 =
         0.08678    0.07296    0.07597    0.12620
PART 2
CL6B  3   -0.010833    0.094301    0.331749   -21.00000    0.06000    0.12843 =
         0.05402    0.02984    0.03878    0.05725
PART 0
CL7   3    0.512895   -0.144154    0.190921    11.00000    0.03346    0.02059 =
         0.03976   -0.00122    0.01015    0.01091
CL8   3    0.767395    0.010196    0.237709    11.00000    0.02744    0.03343 =
         0.05865    0.00225    0.01223    0.01826
CL9   3    0.640957    0.048193    0.145512    11.00000    0.07670    0.04588 =
         0.04282    0.02271    0.03763    0.04366
CL10  3    0.479446    0.264937   -0.046542    11.00000    0.05302    0.06236 =
         0.02786    0.02060    0.01913    0.04061
CL11  3    0.340694    0.368269   -0.011979    11.00000    0.06899    0.06076 =
         0.02386    0.00564   -0.00002    0.05077
CL12  3    0.244869    0.128306   -0.028335    11.00000    0.04326    0.04628 =
         0.03655    0.00725   -0.01097   -0.01112
P1    8    0.688582    0.503251    0.395599    11.00000    0.01858    0.01643 =
         0.01990    0.00122   -0.00124    0.00677
P2    8    0.192007    0.060608    0.202881    11.00000    0.01664    0.01796 =
         0.01735    0.00102    0.00340    0.00358
P3    8    0.570310    0.098223    0.354345    11.00000    0.03176    0.02172 =
         0.02343    0.00817    0.00703    0.01673
P4    8    0.569157    0.399762    0.151110    11.00000    0.01625    0.01497 =
         0.01748    0.00298    0.00191    0.00647
NA1   5    0.450137    0.121347    0.142652    11.00000    0.02787    0.01882 =
         0.01873    0.00146    0.00369    0.01008
O1    7    0.572328    0.438270    0.351767    11.00000    0.01722    0.01713 =
         0.01674   -0.00134   -0.00232    0.00672
O2    7    0.714244    0.369804    0.292810    11.00000    0.01337    0.02947 =
         0.02195    0.00016    0.00096    0.00759
O3    7    0.324762    0.127399    0.206043    11.00000    0.01764    0.01628 =
         0.01714   -0.00019    0.00261    0.00311
O4    7    0.320285    0.210184    0.321808    11.00000    0.01528    0.02944 =
         0.01870   -0.00237    0.00316    0.00411
O5    7    0.543352    0.193287    0.349240    11.00000    0.04171    0.02617 =
         0.02085    0.00782    0.00849    0.02281
O6    7    0.547015    0.124859    0.232249    11.00000    0.02727    0.02067 =
         0.02149    0.00200    0.00433    0.01488
O7    7    0.535677    0.318938    0.189292    11.00000    0.01581    0.01567 =
         0.01780    0.00254    0.00089    0.00524
O8    7    0.457338    0.192460    0.063698    11.00000    0.04184    0.02388 =
         0.01895    0.00479    0.00519    0.01831
O9    7    0.390382    0.386151    0.250913    11.00000    0.03271    0.02930 =
         0.02341    0.00419    0.00347    0.02062
AFIX 147
H9    2    0.397249    0.410390    0.221507    11.00000   -1.50000
AFIX   0
O10   7    0.299660   -0.057864    0.101089    11.00000    0.04282    0.02546 =
         0.03436   -0.00626    0.01512    0.00403
PART 1
AFIX   3
H10   2    0.250000   -0.099104    0.118919    10.50000   -1.50000
PART 2
H10A  2    0.236290   -0.071254    0.113299    10.50000   -1.50000
AFIX   0
PART 0
N1    4    0.805448    0.495095    0.381005    11.00000    0.01606    0.02046 =
         0.03061    0.00022   -0.00415    0.00764
N2    4    0.658614    0.460632    0.452805    11.00000    0.02100    0.03404 =
         0.01975    0.00444   -0.00347    0.00554
N3    4    0.739387    0.640189    0.411285    11.00000    0.02426    0.01481 =
         0.03480   -0.00540    0.00375    0.00415
N4    4    0.142811    0.072105    0.259320    11.00000    0.01779    0.02688 =
         0.02185    0.00170    0.00549    0.00418
N5    4    0.112559    0.086273    0.155669    11.00000    0.01749    0.02580 =
         0.02341    0.00562    0.00258    0.00727
N6    4    0.156737   -0.075849    0.183117    11.00000    0.01366    0.01171 =
         0.02886   -0.00064    0.00053   -0.00331
N7    4    0.606740    0.047979    0.300697    11.00000    0.03709    0.02076 =
         0.03161    0.00938    0.01340    0.01929
N8    4    0.456475   -0.013265    0.364086    11.00000    0.03785    0.02670 =
         0.03282    0.00978    0.01281    0.01717
N9    4    0.679976    0.142343    0.410359    11.00000    0.03638    0.02173 =
         0.02777    0.00728    0.00404    0.01640
N10   4    0.469410    0.368109    0.093539    11.00000    0.01886    0.01825 =
         0.01759    0.00286   -0.00045    0.00882
N11   4    0.695904    0.413587    0.136403    11.00000    0.02303    0.02330 =
         0.02659    0.00981    0.00812    0.01371
N12   4    0.590066    0.523582    0.183701    11.00000    0.02056    0.01424 =
         0.01742   -0.00075   -0.00270    0.00769
C1    1    0.545257    0.365028    0.456451    11.00000    0.02898    0.02673 =
         0.02902    0.00685    0.01090    0.01143
AFIX  23
H1A   2    0.512718    0.302348    0.422533    11.00000   -1.20000
H1B   2    0.483826    0.388929    0.461063    11.00000   -1.20000
AFIX   0
C2    1    0.581232    0.329938    0.507555    11.00000    0.03932    0.05708 =
         0.05282    0.03308    0.02546    0.03212
AFIX  23
H2A   2    0.617529    0.280652    0.498780    11.00000   -1.20000
H2B   2    0.511369    0.289857    0.524035    11.00000   -1.20000
AFIX   0
C3    1    0.674236    0.444199    0.546698    11.00000    0.03067    0.09590 =
         0.03741    0.02676    0.00246    0.02568
AFIX  23
H3A   2    0.725477    0.434554    0.576997    11.00000   -1.20000
H3B   2    0.634606    0.484722    0.563610    11.00000   -1.20000
AFIX   0
C4    1    0.748795    0.507704    0.506493    11.00000    0.02820    0.06922 =
         0.02571    0.01468   -0.00242    0.01359
AFIX  23
H4A   2    0.781452    0.590683    0.518867    11.00000   -1.20000
H4B   2    0.816280    0.491529    0.503744    11.00000   -1.20000
AFIX   0
C5    1    0.665605    0.685218    0.434201    11.00000    0.03686    0.02785 =
         0.03948   -0.00770   -0.00002    0.01586
AFIX  23
H5A   2    0.661599    0.675783    0.472949    11.00000   -1.20000
H5B   2    0.582588    0.647205    0.410483    11.00000   -1.20000
AFIX   0
C6    1    0.731952    0.809053    0.433203    11.00000    0.09689    0.03631 =
         0.04189    0.00880    0.01528    0.04374
AFIX  23
H6A   2    0.721021    0.856429    0.463878    11.00000   -1.20000
H6B   2    0.703812    0.821662    0.396837    11.00000   -1.20000
AFIX   0
C7    1    0.862545    0.835175    0.441517    11.00000    0.06864    0.02094 =
         0.05818    0.00198    0.02932   -0.00007
AFIX  23
H7A   2    0.898353    0.845605    0.481406    11.00000   -1.20000
H7B   2    0.911594    0.904113    0.428638    11.00000   -1.20000
AFIX   0
C8    1    0.853181    0.730028    0.405160    11.00000    0.04299    0.02204 =
         0.03437    0.00374    0.01509    0.00396
AFIX  23
H8A   2    0.850356    0.735427    0.365542    11.00000   -1.20000
H8B   2    0.921708    0.717755    0.419088    11.00000   -1.20000
AFIX   0
C9    1    0.799278    0.434661    0.333800    11.00000    0.01857    0.02027 =
         0.02622    0.00986    0.00299    0.00821
C10   1    0.924253    0.448189    0.325602    11.00000    0.02119    0.02737 =
         0.02796    0.00941    0.00318    0.00860
C11   1    0.157134    0.123788    0.106283    11.00000    0.04025    0.03884 =
         0.03119    0.01497    0.01235    0.02244
AFIX  23
H11A  2    0.174705    0.068258    0.084552    11.00000   -1.20000
H11B  2    0.230991    0.198797    0.117616    11.00000   -1.20000
AFIX   0
C12   1    0.052286    0.130404    0.072409    11.00000    0.04100    0.03996 =
         0.03066    0.00953    0.00210    0.02046
AFIX  23
H12A  2    0.081805    0.190661    0.051388    11.00000   -1.20000
H12B  2   -0.004482    0.057109    0.045631    11.00000   -1.20000
AFIX   0
C13   1   -0.007364    0.158241    0.116755    11.00000    0.02954    0.04500 =
         0.04147    0.00748   -0.00100    0.02038
AFIX  23
H13A  2   -0.092127    0.136553    0.100241    11.00000   -1.20000
H13B  2    0.036992    0.240215    0.135058    11.00000   -1.20000
AFIX   0
C14   1   -0.001310    0.087949    0.158263    11.00000    0.02567    0.04207 =
         0.03183    0.00230    0.00082    0.01726
AFIX  23
H14A  2    0.001232    0.124039    0.196516    11.00000   -1.20000
H14B  2   -0.071186    0.010324    0.146772    11.00000   -1.20000
AFIX   0
C15   1    0.025943   -0.161819    0.170364    11.00000    0.01749    0.02211 =
         0.03610    0.00216   -0.00056   -0.00032
AFIX  23
H15A  2   -0.012015   -0.178076    0.130164    11.00000   -1.20000
H15B  2   -0.018091   -0.135545    0.193409    11.00000   -1.20000
AFIX   0
C16   1    0.027142   -0.265072    0.185395    11.00000    0.03252    0.03061 =
         0.10347    0.03127   -0.00367   -0.00353
AFIX  23
H16A  2   -0.047638   -0.311826    0.197247    11.00000   -1.20000
H16B  2    0.033250   -0.312115    0.152776    11.00000   -1.20000
AFIX   0
C17   1    0.132239   -0.222481    0.231297    11.00000    0.04181    0.03787 =
         0.07144    0.02419   -0.00281    0.00500
AFIX  23
H17A  2    0.163012   -0.277416    0.231042    11.00000   -1.20000
H17B  2    0.111258   -0.209751    0.267814    11.00000   -1.20000
AFIX   0
C18   1    0.226285   -0.111767    0.222082    11.00000    0.02517    0.02721 =
         0.03841    0.01038    0.00608    0.01031
AFIX  23
H18A  2    0.268215   -0.054103    0.258040    11.00000   -1.20000
H18B  2    0.286902   -0.122901    0.204910    11.00000   -1.20000
AFIX   0
C19   1    0.209898    0.138928    0.307030    11.00000    0.01948    0.02018 =
         0.01992    0.00528    0.00552    0.00901
C20   1    0.141032    0.130804    0.353230    11.00000    0.02363    0.02782 =
         0.02619    0.00415    0.00566    0.00718
C21   1    0.421676   -0.132730    0.339940    11.00000    0.03998    0.02404 =
         0.05061    0.01164    0.00528    0.01464
AFIX  23
H21A  2    0.493079   -0.144510    0.344113    11.00000   -1.20000
H21B  2    0.381118   -0.155830    0.299668    11.00000   -1.20000
AFIX   0
C22   1    0.335648   -0.198157    0.374157    11.00000    0.08354    0.03773 =
         0.06497    0.02614    0.02790    0.01465
AFIX  23
H22A  2    0.266356   -0.268326    0.349690    11.00000   -1.20000
H22B  2    0.377445   -0.219144    0.403320    11.00000   -1.20000
AFIX   0
C23   1    0.294553   -0.122648    0.399986    11.00000    0.08730    0.05690 =
         0.10499    0.03043    0.07018    0.02053
AFIX  23
H23A  2    0.271867   -0.141178    0.435386    11.00000   -1.20000
H23B  2    0.223668   -0.129639    0.374291    11.00000   -1.20000
AFIX   0
C24   1    0.400759   -0.003248    0.411462    11.00000    0.06274    0.05264 =
         0.04564    0.01544    0.03191    0.02359
AFIX  23
H24A  2    0.373329    0.053993    0.410848    11.00000   -1.20000
H24B  2    0.456984    0.016448    0.447939    11.00000   -1.20000
AFIX   0
C25   1    0.714725    0.060344    0.428579    11.00000    0.05391    0.03741 =
         0.03672    0.01358    0.00071    0.02841
AFIX  23
H25A  2    0.707111    0.004495    0.395730    11.00000   -1.20000
H25B  2    0.662880    0.019150    0.452838    11.00000   -1.20000
AFIX   0
C26   1    0.845924    0.131420    0.461147    11.00000    0.04433    0.05384 =
         0.04713    0.02093    0.01173    0.03357
AFIX  23
H26A  2    0.858573    0.108214    0.496550    11.00000   -1.20000
H26B  2    0.901013    0.123467    0.438473    11.00000   -1.20000
AFIX   0
C27   1    0.867244    0.252541    0.473037    11.00000    0.02964    0.04092 =
         0.04132    0.01355    0.00179    0.01022
AFIX  23
H27A  2    0.953310    0.307546    0.476898    11.00000   -1.20000
H27B  2    0.842143    0.270416    0.507652    11.00000   -1.20000
AFIX   0
C28   1    0.788170    0.253713    0.421565    11.00000    0.03900    0.03286 =
         0.03549    0.01263    0.00680    0.01453
AFIX  23
H28A  2    0.768411    0.315956    0.429572    11.00000   -1.20000
H28B  2    0.827835    0.261739    0.389525    11.00000   -1.20000
AFIX   0
C29   1    0.590301    0.067070    0.251381    11.00000    0.02458    0.01413 =
         0.02741    0.00463    0.00953    0.00893
C30   1    0.628240    0.000520    0.208473    11.00000    0.03226    0.02149 =
         0.02956    0.00745    0.01189    0.01481
C31   1    0.745001    0.337339    0.145879    11.00000    0.02777    0.02939 =
         0.03356    0.00886    0.00610    0.01700
AFIX  23
H31A  2    0.693024    0.260688    0.121060    11.00000   -1.20000
H31B  2    0.753474    0.331076    0.185448    11.00000   -1.20000
AFIX   0
C32   1    0.866530    0.394330    0.131536    11.00000    0.03448    0.04387 =
         0.04840    0.01423    0.01554    0.02486
AFIX  23
H32A  2    0.895308    0.339348    0.121279    11.00000   -1.20000
H32B  2    0.927344    0.456570    0.163255    11.00000   -1.20000
AFIX   0
C33   1    0.840907    0.439975    0.081413    11.00000    0.04166    0.04685 =
         0.05159    0.02501    0.02894    0.02654
AFIX  23
H33A  2    0.915123    0.506164    0.078237    11.00000   -1.20000
H33B  2    0.808890    0.380735    0.046084    11.00000   -1.20000
AFIX   0
C34   1    0.747132    0.474227    0.093729    11.00000    0.02941    0.02635 =
         0.03047    0.01347    0.01306    0.01422
AFIX  23
H34A  2    0.785127    0.557317    0.108344    11.00000   -1.20000
H34B  2    0.683711    0.451284    0.059416    11.00000   -1.20000
AFIX   0
C35   1    0.686651    0.584046    0.235850    11.00000    0.02807    0.02183 =
         0.02176    0.00126   -0.00122    0.01013
AFIX  23
H35A  2    0.752612    0.565127    0.234395    11.00000   -1.20000
H35B  2    0.654178    0.563618    0.269120    11.00000   -1.20000
AFIX   0
C36   1    0.732011    0.709888    0.238152    11.00000    0.03286    0.01689 =
         0.03042   -0.00119   -0.00153    0.00687
AFIX  23
H36A  2    0.819797    0.755123    0.254934    11.00000   -1.20000
H36B  2    0.688848    0.739233    0.260213    11.00000   -1.20000
AFIX   0
C37   1    0.703967    0.713115    0.176511    11.00000    0.02463    0.01651 =
         0.03335    0.00309    0.00585    0.00855
AFIX  23
H37A  2    0.699726    0.782744    0.172780    11.00000   -1.20000
H37B  2    0.765168    0.708700    0.157144    11.00000   -1.20000
AFIX   0
C38   1    0.581621    0.608070    0.153738    11.00000    0.02320    0.01874 =
         0.02643    0.00756    0.00505    0.01148
AFIX  23
H38A  2    0.516029    0.623268    0.162134    11.00000   -1.20000
H38B  2    0.566813    0.581165    0.112639    11.00000   -1.20000
AFIX   0
C39   1    0.439966    0.272925    0.057203    11.00000    0.02196    0.02010 =
         0.01906    0.00462    0.00463    0.00863
C40   1    0.377058    0.260648   -0.004138    11.00000    0.02712    0.02334 =
         0.01917    0.00266    0.00109    0.00951
C41   1    0.345578    0.444161    0.286612    11.00000    0.03141    0.03519 =
         0.03217    0.00737    0.01119    0.02382
AFIX  13
H41   2    0.352934    0.425105    0.324028    11.00000   -1.20000
AFIX   0
C42   1    0.214436    0.403053    0.262638    11.00000    0.03585    0.04983 =
         0.07067    0.01821    0.01468    0.02532
AFIX 137
H42A  2    0.204399    0.416574    0.224885    11.00000   -1.50000
H42B  2    0.185272    0.444109    0.286765    11.00000   -1.50000
H42C  2    0.167984    0.321629    0.260605    11.00000   -1.50000
AFIX   0
C43   1    0.423476    0.571741    0.295156    11.00000    0.04118    0.03374 =
         0.04184    0.00298    0.00771    0.02215
AFIX 137
H43A  2    0.508074    0.593482    0.310091    11.00000   -1.50000
H43B  2    0.396821    0.611127    0.321738    11.00000   -1.50000
H43C  2    0.415707    0.592785    0.259144    11.00000   -1.50000
AFIX   0
PART 1
C44A  1    0.235810   -0.116301    0.043408    31.00000    0.03723    0.03119 =
         0.03922   -0.01265    0.00552    0.00983
AFIX  13
H44A  2    0.191559   -0.076784    0.029733    31.00000   -1.20000
AFIX   0
PART 2
C44B  1    0.274554   -0.149932    0.055453   -31.00000    0.03072    0.02093 =
         0.03141   -0.00430    0.00386    0.01604
AFIX  13
H44B  2    0.285587   -0.211073    0.069053   -31.00000   -1.20000
AFIX   0
C45A  1    0.144854   -0.190994    0.026980   -31.00000    0.04132    0.05726 =
         0.04441   -0.01889   -0.00081    0.02055
AFIX 137
H45A  2    0.120681   -0.251005   -0.006701   -31.00000   -1.50000
H45B  2    0.136871   -0.127674    0.016341   -31.00000   -1.50000
H45C  2    0.092815   -0.220959    0.052817   -31.00000   -1.50000
AFIX   0
C46A  1    0.360827   -0.095923    0.019222   -31.00000    0.04129    0.03002 =
         0.02907   -0.01175    0.00533    0.01498
AFIX 137
H46A  2    0.344239   -0.152885   -0.014593   -31.00000   -1.50000
H46B  2    0.444019   -0.065902    0.040293   -31.00000   -1.50000
H46C  2    0.350228   -0.033923    0.008447   -31.00000   -1.50000
AFIX   0
PART 0
O11   7    0.288105    0.434295    0.128622    11.00000    0.03208    0.04035 =
         0.05097    0.01266    0.01357    0.01645
AFIX 147
H11   2    0.330496    0.415945    0.110808    11.00000   -1.50000
AFIX   0
C47   1    0.259089    0.509375    0.102813    11.00000    0.02692    0.04373 =
         0.05493    0.01684    0.01128    0.01375
AFIX  13
H47   2    0.327306    0.556729    0.086403    11.00000   -1.20000
AFIX   0
C48   1    0.243613    0.586007    0.148364    11.00000    0.05482    0.04315 =
         0.06506    0.00969    0.00271    0.02531
AFIX 137
H48A  2    0.178250    0.539704    0.165243    11.00000   -1.50000
H48B  2    0.223655    0.638458    0.131949    11.00000   -1.50000
H48C  2    0.318942    0.629328    0.177307    11.00000   -1.50000
AFIX   0
C49   1    0.144126    0.443425    0.056700    11.00000    0.03635    0.07102 =
         0.05743    0.01097    0.00760    0.02666
AFIX 137
H49A  2    0.155668    0.394957    0.027430    11.00000   -1.50000
H49B  2    0.125343    0.496635    0.040404    11.00000   -1.50000
H49C  2    0.077274    0.396181    0.072548    11.00000   -1.50000
AFIX   0
PART 1
C46B  1    0.326390   -0.104589    0.008099    31.00000    0.04481    0.02624 =
         0.02539   -0.00317    0.00440    0.00655
AFIX 137
H46D  2    0.373296   -0.140323    0.021351    31.00000   -1.50000
H46E  2    0.380887   -0.023989    0.011201    31.00000   -1.50000
H46F  2    0.283864   -0.141844   -0.031204    31.00000   -1.50000
AFIX   0
C45B  1    0.143528   -0.238517    0.037468    31.00000    0.06311    0.03150 =
         0.04756   -0.01501    0.01686   -0.00441
AFIX 137
H45D  2    0.105600   -0.274896   -0.002342    31.00000   -1.50000
H45E  2    0.081672   -0.241710    0.057753    31.00000   -1.50000
H45F  2    0.183376   -0.278323    0.053137    31.00000   -1.50000
AFIX   0
HKLF 4
REM  kiev288_lt_a.res in P-1
REM wR2 = 0.1100, GooF = S = 1.036, Restrained GooF = 1.069 for all data
REM R1 = 0.0466 for 12181 Fo > 4sig(Fo) and 0.0581 for all 14464 data
REM 877 parameters refined using 87 restraints
END
WGHT      0.0411      3.2979
REM Highest difference peak  1.760,  deepest hole -1.336,  1-sigma level  0.108
Q1    1   0.0999 -0.0164  0.3641  11.00000  0.05    1.76
Q2    1   0.0010  0.0538  0.3369  11.00000  0.05    1.51
Q3    1   0.1490  0.2647  0.3786  11.00000  0.05    1.28
Q4    1   0.2110  0.1018  0.4094  11.00000  0.05    0.99
Q5    1   0.0258 -0.2251  0.2217  11.00000  0.05    0.92
Q6    1   0.5010  0.2584  0.3166  11.00000  0.05    0.87
Q7    1   0.2193  0.2125  0.4108  11.00000  0.05    0.87
Q8    1   0.4793  0.2014  0.2777  11.00000  0.05    0.77
Q9    1   0.5022  0.3418  0.2767  11.00000  0.05    0.74
Q10   1   0.5332  0.3042  0.2358  11.00000  0.05    0.73
Q11   1   0.4101  0.2978  0.2650  11.00000  0.05    0.63
Q12   1   0.4211  0.1793  0.2290  11.00000  0.05    0.57
Q13   1   0.5862  0.2529  0.2892  11.00000  0.05    0.56
Q14   1   0.2182  0.1844 -0.0127  11.00000  0.05    0.56
Q15   1   0.4225  0.1490  0.4036  11.00000  0.05    0.53
Q16   1   0.8038  0.4905  0.3519  11.00000  0.05    0.52
Q17   1   0.0856  0.2216  0.2708  11.00000  0.05    0.52
Q18   1   0.5635  0.3718  0.3252  11.00000  0.05    0.49
Q19   1   0.5181  0.1788  0.1684  11.00000  0.05    0.46
Q20   1   0.5238  0.1291  0.2665  11.00000  0.05    0.46
Q21   1   0.1803 -0.0107  0.1974  11.00000  0.05    0.45
Q22   1   0.4344  0.4351  0.3205  11.00000  0.05    0.45
Q23   1   0.2826  0.0630  0.2006  11.00000  0.05    0.44
Q24   1   0.4590  0.3132  0.3246  11.00000  0.05    0.43
Q25   1   1.0361  0.5589  0.3873  11.00000  0.05    0.43
Q26   1   0.1412 -0.2492  0.1969  11.00000  0.05    0.43
Q27   1   0.6449  0.4148  0.1461  11.00000  0.05    0.42
Q28   1   0.2806  0.1916  0.4212  11.00000  0.05    0.42
Q29   1   0.5049  0.1719  0.3072  11.00000  0.05    0.42
Q30   1   0.3943  0.2020 -0.0492  11.00000  0.05    0.41
Q31   1   0.5818  0.3882  0.2294  11.00000  0.05    0.41
Q32   1   0.4211  0.3915 -0.0237  11.00000  0.05    0.41
Q33   1   0.5143  0.1802  0.4897  11.00000  0.05    0.40
Q34   1   0.7847  0.0263  0.1991  11.00000  0.05    0.40
Q35   1   0.7164  0.5811  0.3967  11.00000  0.05    0.39
Q36   1   0.5722 -0.1203  0.1613  11.00000  0.05    0.39
Q37   1   0.7018  0.7033  0.2050  11.00000  0.05    0.39
Q38   1   0.4436  0.1856  0.3365  11.00000  0.05    0.38
Q39   1   0.4038  0.1239  0.2073  11.00000  0.05    0.38
Q40   1   0.3346  0.3566 -0.0559  11.00000  0.05    0.38
Q41   1   0.8595  0.4468  0.3302  11.00000  0.05    0.37
Q42   1   0.7245  0.3881  0.2567  11.00000  0.05    0.37
Q43   1   0.5840  0.0755  0.3108  11.00000  0.05    0.37
Q44   1   0.7642  0.3314  0.4708  11.00000  0.05    0.37
Q45   1   0.4217  0.4449  0.1978  11.00000  0.05    0.37
Q46   1   0.7564  0.5129  0.3822  11.00000  0.05    0.36
Q47   1   0.4440  0.0465  0.2816  11.00000  0.05    0.36
Q48   1   0.3042  0.0414  0.1568  11.00000  0.05    0.36
Q49   1   0.4671 -0.1610  0.2210  11.00000  0.05    0.35
Q50   1   0.5803  0.0020  0.3118  11.00000  0.05    0.35
;
_shelx_res_checksum              2058
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Nd Nd1 0.49634(2) 0.27520(2) 0.27799(2) 0.01594(7) Uani d 1 . .
Cl Cl1 1.03087(10) 0.48921(11) 0.38922(5) 0.0403(3) Uani d 1 . .
Cl Cl2 0.90782(10) 0.32199(10) 0.28514(5) 0.0360(3) Uani d 1 . .
Cl Cl3 0.98196(10) 0.55767(10) 0.28839(6) 0.0421(3) Uani d 1 . .
Cl Cl4A 0.0187(3) -0.00580(19) 0.34464(11) 0.1293(17) Uani d 0.757(3) A 1
Cl Cl4B 0.1629(9) 0.0463(9) 0.3960(4) 0.094(2) Uani d 0.243(3) A 2
Cl Cl5A 0.23064(17) 0.1698(3) 0.42076(7) 0.0729(8) Uani d 0.757(3) A 1
Cl Cl5B 0.1912(9) 0.2662(4) 0.3961(4) 0.103(3) Uani d 0.243(3) A 2
Cl Cl6A 0.0784(3) 0.2221(3) 0.35197(12) 0.0916(10) Uani d 0.757(3) A 1
Cl Cl6B -0.0108(3) 0.0943(7) 0.3317(2) 0.0723(19) Uani d 0.243(3) A 2
Cl Cl7 0.51289(10) -0.14415(8) 0.19092(5) 0.0329(3) Uani d 1 . .
Cl Cl8 0.76740(10) 0.01020(9) 0.23771(6) 0.0391(3) Uani d 1 . .
Cl Cl9 0.64096(13) 0.04819(10) 0.14551(6) 0.0455(3) Uani d 1 . .
Cl Cl10 0.47945(12) 0.26494(11) -0.04654(5) 0.0404(3) Uani d 1 . .
Cl Cl11 0.34069(13) 0.36827(11) -0.01198(5) 0.0450(3) Uani d 1 . .
Cl Cl12 0.24487(13) 0.12831(11) -0.02834(6) 0.0577(4) Uani d 1 . .
P P1 0.68858(9) 0.50325(8) 0.39560(5) 0.0199(2) Uani d 1 . .
P P2 0.19201(9) 0.06061(8) 0.20288(4) 0.0197(2) Uani d 1 . .
P P3 0.57031(10) 0.09822(9) 0.35435(5) 0.0237(2) Uani d 1 . .
P P4 0.56916(9) 0.39976(8) 0.15111(4) 0.0170(2) Uani d 1 . .
Na Na1 0.45014(14) 0.12135(12) 0.14265(7) 0.0228(3) Uani d 1 . .
O O1 0.5723(2) 0.4383(2) 0.35177(11) 0.0190(6) Uani d 1 . .
O O2 0.7142(2) 0.3698(2) 0.29281(12) 0.0237(6) Uani d 1 . .
O O3 0.3248(2) 0.1274(2) 0.20604(11) 0.0197(6) Uani d 1 . .
O O4 0.3203(2) 0.2102(2) 0.32181(12) 0.0249(6) Uani d 1 . .
O O5 0.5434(3) 0.1933(2) 0.34924(12) 0.0266(7) Uani d 1 . .
O O6 0.5470(2) 0.1249(2) 0.23225(12) 0.0223(6) Uani d 1 . .
O O7 0.5357(2) 0.3189(2) 0.18929(11) 0.0179(6) Uani d 1 . .
O O8 0.4573(3) 0.1925(2) 0.06370(12) 0.0275(7) Uani d 1 . .
O O9 0.3904(3) 0.3862(2) 0.25091(13) 0.0268(7) Uani d 1 . .
H H9 0.397249 0.410390 0.221507 0.040 Uiso calc 1 . .
O O10 0.2997(3) -0.0579(2) 0.10109(14) 0.0401(8) Uani d 1 . .
H H10 0.250000 -0.099104 0.118919 0.060 Uiso d 0.5 B 1
H H10A 0.236290 -0.071254 0.113299 0.060 Uiso d 0.5 C 2
N N1 0.8054(3) 0.4951(3) 0.38100(16) 0.0246(8) Uani d 1 . .
N N2 0.6586(3) 0.4606(3) 0.45281(15) 0.0292(8) Uani d 1 . .
N N3 0.7394(3) 0.6402(3) 0.41128(16) 0.0284(8) Uani d 1 . .
N N4 0.1428(3) 0.0721(3) 0.25932(15) 0.0252(8) Uani d 1 . .
N N5 0.1126(3) 0.0863(3) 0.15567(15) 0.0238(7) Uani d 1 . .
N N6 0.1567(3) -0.0758(2) 0.18312(15) 0.0230(7) Uani d 1 . .
N N7 0.6067(3) 0.0480(3) 0.30070(16) 0.0267(8) Uani d 1 . .
N N8 0.4565(3) -0.0133(3) 0.36409(16) 0.0310(9) Uani d 1 . .
N N9 0.6800(3) 0.1423(3) 0.41036(16) 0.0279(8) Uani d 1 . .
N N10 0.4694(3) 0.3681(3) 0.09354(14) 0.0189(7) Uani d 1 . .
N N11 0.6959(3) 0.4136(3) 0.13640(15) 0.0226(7) Uani d 1 . .
N N12 0.5901(3) 0.5236(2) 0.18370(14) 0.0190(7) Uani d 1 . .
C C1 0.5453(4) 0.3650(3) 0.45645(19) 0.0286(10) Uani d 1 . .
H H1A 0.512718 0.302348 0.422533 0.034 Uiso calc 1 . .
H H1B 0.483826 0.388929 0.461063 0.034 Uiso calc 1 . .
C C2 0.5812(5) 0.3299(4) 0.5076(2) 0.0422(13) Uani d 1 . .
H H2A 0.617529 0.280652 0.498780 0.051 Uiso calc 1 . .
H H2B 0.511369 0.289857 0.524035 0.051 Uiso calc 1 . .
C C3 0.6742(5) 0.4442(5) 0.5467(2) 0.0559(16) Uani d 1 . .
H H3A 0.725477 0.434554 0.576997 0.067 Uiso calc 1 . .
H H3B 0.634606 0.484722 0.563610 0.067 Uiso calc 1 . .
C C4 0.7488(5) 0.5077(5) 0.5065(2) 0.0456(13) Uani d 1 . .
H H4A 0.781452 0.590683 0.518867 0.055 Uiso calc 1 . .
H H4B 0.816280 0.491529 0.503744 0.055 Uiso calc 1 . .
C C5 0.6656(4) 0.6852(4) 0.4342(2) 0.0374(11) Uani d 1 . .
H H5A 0.661599 0.675783 0.472949 0.045 Uiso calc 1 . .
H H5B 0.582588 0.647205 0.410483 0.045 Uiso calc 1 . .
C C6 0.7320(6) 0.8091(4) 0.4332(2) 0.0538(16) Uani d 1 . .
H H6A 0.721021 0.856429 0.463878 0.065 Uiso calc 1 . .
H H6B 0.703812 0.821662 0.396837 0.065 Uiso calc 1 . .
C C7 0.8625(6) 0.8352(4) 0.4415(3) 0.0573(17) Uani d 1 . .
H H7A 0.898353 0.845605 0.481406 0.069 Uiso calc 1 . .
H H7B 0.911594 0.904113 0.428638 0.069 Uiso calc 1 . .
C C8 0.8532(4) 0.7300(3) 0.4052(2) 0.0375(12) Uani d 1 . .
H H8A 0.850356 0.735427 0.365542 0.045 Uiso calc 1 . .
H H8B 0.921708 0.717755 0.419088 0.045 Uiso calc 1 . .
C C9 0.7993(4) 0.4347(3) 0.33380(18) 0.0219(9) Uani d 1 . .
C C10 0.9243(4) 0.4482(3) 0.32560(19) 0.0267(9) Uani d 1 . .
C C11 0.1571(4) 0.1238(4) 0.1063(2) 0.0342(11) Uani d 1 . .
H H11A 0.174705 0.068258 0.084552 0.041 Uiso calc 1 . .
H H11B 0.230991 0.198797 0.117616 0.041 Uiso calc 1 . .
C C12 0.0523(4) 0.1304(4) 0.0724(2) 0.0374(11) Uani d 1 . .
H H12A 0.081805 0.190661 0.051388 0.045 Uiso calc 1 . .
H H12B -0.004482 0.057109 0.045631 0.045 Uiso calc 1 . .
C C13 -0.0074(4) 0.1582(4) 0.1168(2) 0.0390(11) Uani d 1 . .
H H13A -0.092127 0.136553 0.100241 0.047 Uiso calc 1 . .
H H13B 0.036992 0.240215 0.135058 0.047 Uiso calc 1 . .
C C14 -0.0013(4) 0.0879(4) 0.1583(2) 0.0342(11) Uani d 1 . .
H H14A 0.001232 0.124039 0.196516 0.041 Uiso calc 1 . .
H H14B -0.071186 0.010324 0.146772 0.041 Uiso calc 1 . .
C C15 0.0259(4) -0.1618(3) 0.1704(2) 0.0305(10) Uani d 1 . .
H H15A -0.012015 -0.178076 0.130164 0.037 Uiso calc 1 . .
H H15B -0.018091 -0.135545 0.193409 0.037 Uiso calc 1 . .
C C16 0.0271(5) -0.2651(4) 0.1854(3) 0.0634(19) Uani d 1 . .
H H16A -0.047638 -0.311826 0.197247 0.076 Uiso calc 1 . .
H H16B 0.033250 -0.312115 0.152776 0.076 Uiso calc 1 . .
C C17 0.1322(5) -0.2225(4) 0.2313(3) 0.0565(16) Uani d 1 . .
H H17A 0.163012 -0.277416 0.231042 0.068 Uiso calc 1 . .
H H17B 0.111258 -0.209751 0.267814 0.068 Uiso calc 1 . .
C C18 0.2263(4) -0.1118(4) 0.2221(2) 0.0310(10) Uani d 1 . .
H H18A 0.268215 -0.054103 0.258040 0.037 Uiso calc 1 . .
H H18B 0.286902 -0.122901 0.204910 0.037 Uiso calc 1 . .
C C19 0.2099(4) 0.1389(3) 0.30703(17) 0.0199(8) Uani d 1 . .
C C20 0.1410(2) 0.13080(17) 0.35323(11) 0.0283(9) Uani d 1 . .
C C21 0.4217(4) -0.1327(4) 0.3399(2) 0.0388(12) Uani d 1 . .
H H21A 0.493079 -0.144510 0.344113 0.047 Uiso calc 1 . .
H H21B 0.381118 -0.155830 0.299668 0.047 Uiso calc 1 . .
C C22 0.3356(6) -0.1982(5) 0.3742(3) 0.0652(19) Uani d 1 . .
H H22A 0.266356 -0.268326 0.349690 0.078 Uiso calc 1 . .
H H22B 0.377445 -0.219144 0.403320 0.078 Uiso calc 1 . .
C C23 0.2946(7) -0.1226(5) 0.4000(3) 0.082(3) Uani d 1 . .
H H23A 0.271867 -0.141178 0.435386 0.099 Uiso calc 1 . .
H H23B 0.223668 -0.129639 0.374291 0.099 Uiso calc 1 . .
C C24 0.4008(5) -0.0032(5) 0.4115(3) 0.0528(15) Uani d 1 . .
H H24A 0.373329 0.053993 0.410848 0.063 Uiso calc 1 . .
H H24B 0.456984 0.016448 0.447939 0.063 Uiso calc 1 . .
C C25 0.7147(5) 0.0603(4) 0.4286(2) 0.0406(12) Uani d 1 . .
H H25A 0.707111 0.004495 0.395730 0.049 Uiso calc 1 . .
H H25B 0.662880 0.019150 0.452838 0.049 Uiso calc 1 . .
C C26 0.8459(5) 0.1314(4) 0.4611(2) 0.0433(13) Uani d 1 . .
H H26A 0.858573 0.108214 0.496550 0.052 Uiso calc 1 . .
H H26B 0.901013 0.123467 0.438473 0.052 Uiso calc 1 . .
C C27 0.8672(4) 0.2525(4) 0.4730(2) 0.0403(12) Uani d 1 . .
H H27A 0.953310 0.307546 0.476898 0.048 Uiso calc 1 . .
H H27B 0.842143 0.270416 0.507652 0.048 Uiso calc 1 . .
C C28 0.7882(4) 0.2537(4) 0.4216(2) 0.0366(11) Uani d 1 . .
H H28A 0.768411 0.315956 0.429572 0.044 Uiso calc 1 . .
H H28B 0.827835 0.261739 0.389525 0.044 Uiso calc 1 . .
C C29 0.5903(4) 0.0671(3) 0.25138(18) 0.0218(9) Uani d 1 . .
C C30 0.6282(4) 0.0005(3) 0.20847(19) 0.0263(9) Uani d 1 . .
C C31 0.7450(4) 0.3373(4) 0.1459(2) 0.0289(10) Uani d 1 . .
H H31A 0.693024 0.260688 0.121060 0.035 Uiso calc 1 . .
H H31B 0.753474 0.331076 0.185448 0.035 Uiso calc 1 . .
C C32 0.8665(4) 0.3943(4) 0.1315(2) 0.0388(12) Uani d 1 . .
H H32A 0.895308 0.339348 0.121279 0.047 Uiso calc 1 . .
H H32B 0.927344 0.456570 0.163255 0.047 Uiso calc 1 . .
C C33 0.8409(5) 0.4400(4) 0.0814(2) 0.0411(13) Uani d 1 . .
H H33A 0.915123 0.506164 0.078237 0.049 Uiso calc 1 . .
H H33B 0.808890 0.380735 0.046084 0.049 Uiso calc 1 . .
C C34 0.7471(4) 0.4742(3) 0.09373(19) 0.0270(10) Uani d 1 . .
H H34A 0.785127 0.557317 0.108344 0.032 Uiso calc 1 . .
H H34B 0.683711 0.451284 0.059416 0.032 Uiso calc 1 . .
C C35 0.6867(4) 0.5840(3) 0.23585(18) 0.0259(9) Uani d 1 . .
H H35A 0.752612 0.565127 0.234395 0.031 Uiso calc 1 . .
H H35B 0.654178 0.563618 0.269120 0.031 Uiso calc 1 . .
C C36 0.7320(4) 0.7099(3) 0.23815(19) 0.0305(10) Uani d 1 . .
H H36A 0.819797 0.755123 0.254934 0.037 Uiso calc 1 . .
H H36B 0.688848 0.739233 0.260213 0.037 Uiso calc 1 . .
C C37 0.7040(4) 0.7131(3) 0.17651(19) 0.0258(9) Uani d 1 . .
H H37A 0.699726 0.782744 0.172780 0.031 Uiso calc 1 . .
H H37B 0.765168 0.708700 0.157144 0.031 Uiso calc 1 . .
C C38 0.5816(4) 0.6081(3) 0.15374(18) 0.0221(9) Uani d 1 . .
H H38A 0.516029 0.623268 0.162134 0.026 Uiso calc 1 . .
H H38B 0.566813 0.581165 0.112639 0.026 Uiso calc 1 . .
C C39 0.4400(4) 0.2729(3) 0.05720(17) 0.0210(8) Uani d 1 . .
C C40 0.3771(4) 0.2606(3) -0.00414(18) 0.0250(9) Uani d 1 . .
C C41 0.3456(4) 0.4442(4) 0.2866(2) 0.0294(10) Uani d 1 . .
H H41 0.352934 0.425105 0.324028 0.035 Uiso calc 1 . .
C C42 0.2144(5) 0.4031(5) 0.2626(3) 0.0495(14) Uani d 1 . .
H H42A 0.204399 0.416574 0.224885 0.074 Uiso calc 1 . .
H H42B 0.185272 0.444109 0.286765 0.074 Uiso calc 1 . .
H H42C 0.167984 0.321629 0.260605 0.074 Uiso calc 1 . .
C C43 0.4235(4) 0.5717(4) 0.2952(2) 0.0382(12) Uani d 1 . .
H H43A 0.508074 0.593482 0.310091 0.057 Uiso calc 1 . .
H H43B 0.396821 0.611127 0.321738 0.057 Uiso calc 1 . .
H H43C 0.415707 0.592785 0.259144 0.057 Uiso calc 1 . .
C C44A 0.2358(9) -0.1163(8) 0.0434(3) 0.041(3) Uani d 0.471(13) D 1
H H44A 0.191559 -0.076784 0.029733 0.050 Uiso calc 0.471(13) D 1
C C44B 0.2746(7) -0.1499(6) 0.0555(3) 0.028(2) Uani d 0.529(13) D 2
H H44B 0.285587 -0.211073 0.069053 0.033 Uiso calc 0.529(13) D 2
C C45A 0.1449(9) -0.1910(13) 0.0270(6) 0.054(4) Uani d 0.529(13) D 2
H H45A 0.120681 -0.251005 -0.006701 0.081 Uiso calc 0.529(13) D 2
H H45B 0.136871 -0.127674 0.016341 0.081 Uiso calc 0.529(13) D 2
H H45C 0.092815 -0.220959 0.052817 0.081 Uiso calc 0.529(13) D 2
C C46A 0.3608(14) -0.0959(16) 0.0192(7) 0.037(4) Uani d 0.529(13) D 2
H H46A 0.344239 -0.152885 -0.014593 0.055 Uiso calc 0.529(13) D 2
H H46B 0.444019 -0.065902 0.040293 0.055 Uiso calc 0.529(13) D 2
H H46C 0.350228 -0.033923 0.008447 0.055 Uiso calc 0.529(13) D 2
O O11 0.2881(3) 0.4343(3) 0.12862(16) 0.0409(8) Uani d 1 . .
H H11 0.330496 0.415945 0.110808 0.061 Uiso calc 1 . .
C C47 0.2591(4) 0.5094(4) 0.1028(2) 0.0424(12) Uani d 1 . .
H H47 0.327306 0.556729 0.086403 0.051 Uiso calc 1 . .
C C48 0.2436(5) 0.5860(5) 0.1484(3) 0.0552(15) Uani d 1 . .
H H48A 0.178250 0.539704 0.165243 0.083 Uiso calc 1 . .
H H48B 0.223655 0.638458 0.131949 0.083 Uiso calc 1 . .
H H48C 0.318942 0.629328 0.177307 0.083 Uiso calc 1 . .
C C49 0.1441(5) 0.4434(5) 0.0567(3) 0.0555(15) Uani d 1 . .
H H49A 0.155668 0.394957 0.027430 0.083 Uiso calc 1 . .
H H49B 0.125343 0.496635 0.040404 0.083 Uiso calc 1 . .
H H49C 0.077274 0.396181 0.072548 0.083 Uiso calc 1 . .
C C46B 0.3264(16) -0.105(2) 0.0081(8) 0.038(5) Uani d 0.471(13) D 1
H H46D 0.373296 -0.140323 0.021351 0.057 Uiso calc 0.471(13) D 1
H H46E 0.380887 -0.023989 0.011201 0.057 Uiso calc 0.471(13) D 1
H H46F 0.283864 -0.141844 -0.031204 0.057 Uiso calc 0.471(13) D 1
C C45B 0.1435(15) -0.2385(9) 0.0375(8) 0.061(5) Uani d 0.471(13) D 1
H H45D 0.105600 -0.274896 -0.002342 0.091 Uiso calc 0.471(13) D 1
H H45E 0.081672 -0.241710 0.057753 0.091 Uiso calc 0.471(13) D 1
H H45F 0.183376 -0.278323 0.053137 0.091 Uiso calc 0.471(13) D 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
Nd1 0.01428(11) 0.01414(10) 0.01690(12) 0.00585(8) 0.00157(9) 0.00184(8)
Cl1 0.0198(6) 0.0553(7) 0.0386(7) 0.0159(5) -0.0053(5) 0.0091(6)
Cl2 0.0272(6) 0.0420(6) 0.0441(7) 0.0220(5) 0.0081(5) 0.0068(5)
Cl3 0.0254(6) 0.0456(7) 0.0562(9) 0.0112(5) 0.0144(6) 0.0305(6)
Cl4A 0.128(2) 0.0747(16) 0.0567(15) -0.0577(15) 0.0675(17) -0.0248(12)
Cl4B 0.099(5) 0.178(6) 0.087(5) 0.106(5) 0.063(4) 0.092(5)
Cl5A 0.0359(11) 0.159(2) 0.0184(9) 0.0443(13) 0.0086(8) 0.0151(12)
Cl5B 0.105(5) 0.112(5) 0.066(4) 0.025(4) 0.065(4) -0.005(4)
Cl6A 0.130(2) 0.158(3) 0.0868(19) 0.126(2) 0.0760(18) 0.0730(19)
Cl6B 0.060(3) 0.128(5) 0.054(4) 0.057(3) 0.039(3) 0.030(3)
Cl7 0.0335(6) 0.0206(5) 0.0398(7) 0.0109(4) 0.0102(5) -0.0012(4)
Cl8 0.0274(6) 0.0334(6) 0.0587(8) 0.0183(5) 0.0122(6) 0.0022(6)
Cl9 0.0767(10) 0.0459(7) 0.0428(8) 0.0437(7) 0.0376(8) 0.0227(6)
Cl10 0.0530(8) 0.0624(8) 0.0279(6) 0.0406(7) 0.0191(6) 0.0206(6)
Cl11 0.0690(9) 0.0608(8) 0.0239(6) 0.0508(7) 0.0000(6) 0.0056(6)
Cl12 0.0433(8) 0.0463(7) 0.0366(8) -0.0111(6) -0.0110(6) 0.0072(6)
P1 0.0186(5) 0.0164(5) 0.0199(6) 0.0068(4) -0.0012(4) 0.0012(4)
P2 0.0166(5) 0.0180(5) 0.0174(5) 0.0036(4) 0.0034(4) 0.0010(4)
P3 0.0318(6) 0.0217(5) 0.0234(6) 0.0167(5) 0.0070(5) 0.0082(4)
P4 0.0162(5) 0.0150(5) 0.0175(5) 0.0065(4) 0.0019(4) 0.0030(4)
Na1 0.0279(9) 0.0188(7) 0.0187(9) 0.0101(7) 0.0037(7) 0.0015(6)
O1 0.0172(14) 0.0171(13) 0.0167(15) 0.0067(11) -0.0023(12) -0.0013(11)
O2 0.0134(14) 0.0295(15) 0.0220(16) 0.0076(12) 0.0010(13) 0.0002(12)
O3 0.0176(14) 0.0163(13) 0.0171(15) 0.0031(11) 0.0026(12) -0.0002(11)
O4 0.0153(15) 0.0294(15) 0.0187(16) 0.0041(12) 0.0032(13) -0.0024(12)
O5 0.0417(18) 0.0262(15) 0.0208(16) 0.0228(14) 0.0085(14) 0.0078(12)
O6 0.0273(16) 0.0207(14) 0.0215(16) 0.0149(12) 0.0043(13) 0.0020(12)
O7 0.0158(14) 0.0157(12) 0.0178(15) 0.0052(11) 0.0009(12) 0.0025(11)
O8 0.0418(19) 0.0239(15) 0.0189(16) 0.0183(14) 0.0052(14) 0.0048(12)
O9 0.0327(17) 0.0293(15) 0.0234(17) 0.0206(14) 0.0035(14) 0.0042(13)
O10 0.043(2) 0.0255(16) 0.034(2) 0.0040(14) 0.0151(17) -0.0063(14)
N1 0.0161(17) 0.0205(17) 0.031(2) 0.0076(14) -0.0042(16) 0.0002(15)
N2 0.0210(19) 0.034(2) 0.020(2) 0.0055(16) -0.0035(16) 0.0044(16)
N3 0.0243(19) 0.0148(16) 0.035(2) 0.0041(14) 0.0037(17) -0.0054(15)
N4 0.0178(18) 0.0269(18) 0.022(2) 0.0042(14) 0.0055(16) 0.0017(15)
N5 0.0175(18) 0.0258(18) 0.023(2) 0.0073(14) 0.0026(16) 0.0056(15)
N6 0.0137(17) 0.0117(15) 0.029(2) -0.0033(13) 0.0005(15) -0.0006(14)
N7 0.037(2) 0.0208(17) 0.032(2) 0.0193(16) 0.0134(18) 0.0094(16)
N8 0.038(2) 0.0267(19) 0.033(2) 0.0172(17) 0.0128(19) 0.0098(17)
N9 0.036(2) 0.0217(17) 0.028(2) 0.0164(16) 0.0040(18) 0.0073(15)
N10 0.0189(17) 0.0182(16) 0.0176(18) 0.0088(14) -0.0004(15) 0.0029(13)
N11 0.0230(18) 0.0233(17) 0.027(2) 0.0137(15) 0.0081(16) 0.0098(15)
N12 0.0206(17) 0.0142(15) 0.0174(18) 0.0077(13) -0.0027(14) -0.0007(13)
C1 0.029(2) 0.027(2) 0.029(3) 0.0114(19) 0.011(2) 0.0068(19)
C2 0.039(3) 0.057(3) 0.053(4) 0.032(3) 0.025(3) 0.033(3)
C3 0.031(3) 0.096(5) 0.037(3) 0.026(3) 0.002(3) 0.027(3)
C4 0.028(3) 0.069(4) 0.026(3) 0.014(3) -0.002(2) 0.015(3)
C5 0.037(3) 0.028(2) 0.039(3) 0.016(2) 0.000(2) -0.008(2)
C6 0.097(5) 0.036(3) 0.042(3) 0.044(3) 0.015(3) 0.009(2)
C7 0.069(4) 0.021(2) 0.058(4) 0.000(2) 0.029(3) 0.002(2)
C8 0.043(3) 0.022(2) 0.034(3) 0.004(2) 0.015(2) 0.004(2)
C9 0.019(2) 0.0203(19) 0.026(2) 0.0082(17) 0.0030(19) 0.0099(18)
C10 0.021(2) 0.027(2) 0.028(2) 0.0086(18) 0.0032(19) 0.0094(18)
C11 0.040(3) 0.039(3) 0.031(3) 0.022(2) 0.012(2) 0.015(2)
C12 0.041(3) 0.040(3) 0.031(3) 0.020(2) 0.002(2) 0.010(2)
C13 0.030(3) 0.045(3) 0.041(3) 0.020(2) -0.001(2) 0.007(2)
C14 0.026(2) 0.042(3) 0.032(3) 0.017(2) 0.001(2) 0.002(2)
C15 0.017(2) 0.022(2) 0.036(3) -0.0003(17) -0.001(2) 0.0022(19)
C16 0.033(3) 0.031(3) 0.103(6) -0.004(2) -0.004(3) 0.031(3)
C17 0.042(3) 0.038(3) 0.071(5) 0.005(2) -0.003(3) 0.024(3)
C18 0.025(2) 0.027(2) 0.038(3) 0.0103(19) 0.006(2) 0.010(2)
C19 0.019(2) 0.0202(19) 0.020(2) 0.0090(17) 0.0055(18) 0.0053(16)
C20 0.024(2) 0.028(2) 0.026(2) 0.0072(18) 0.006(2) 0.0041(18)
C21 0.040(3) 0.024(2) 0.051(3) 0.015(2) 0.005(3) 0.012(2)
C22 0.084(5) 0.038(3) 0.065(5) 0.015(3) 0.028(4) 0.026(3)
C23 0.087(5) 0.057(4) 0.105(6) 0.021(4) 0.070(5) 0.030(4)
C24 0.063(4) 0.053(3) 0.046(4) 0.024(3) 0.032(3) 0.015(3)
C25 0.054(3) 0.037(3) 0.037(3) 0.028(3) 0.001(3) 0.014(2)
C26 0.044(3) 0.054(3) 0.047(3) 0.034(3) 0.012(3) 0.021(3)
C27 0.030(3) 0.041(3) 0.041(3) 0.010(2) 0.002(2) 0.014(2)
C28 0.039(3) 0.033(2) 0.035(3) 0.015(2) 0.007(2) 0.013(2)
C29 0.025(2) 0.0141(18) 0.027(2) 0.0089(16) 0.0095(19) 0.0046(17)
C30 0.032(2) 0.021(2) 0.030(3) 0.0148(18) 0.012(2) 0.0074(18)
C31 0.028(2) 0.029(2) 0.034(3) 0.0170(19) 0.006(2) 0.009(2)
C32 0.034(3) 0.044(3) 0.048(3) 0.025(2) 0.016(3) 0.014(2)
C33 0.042(3) 0.047(3) 0.052(3) 0.027(2) 0.029(3) 0.025(3)
C34 0.029(2) 0.026(2) 0.030(3) 0.0142(19) 0.013(2) 0.0135(19)
C35 0.028(2) 0.022(2) 0.022(2) 0.0101(18) -0.0012(19) 0.0013(17)
C36 0.033(3) 0.017(2) 0.030(3) 0.0069(18) -0.002(2) -0.0012(18)
C37 0.025(2) 0.0165(19) 0.033(3) 0.0086(17) 0.006(2) 0.0031(18)
C38 0.023(2) 0.0187(19) 0.026(2) 0.0115(17) 0.0050(19) 0.0076(17)
C39 0.022(2) 0.0201(19) 0.019(2) 0.0086(17) 0.0046(18) 0.0046(16)
C40 0.027(2) 0.023(2) 0.019(2) 0.0095(18) 0.0011(19) 0.0027(17)
C41 0.031(2) 0.035(2) 0.032(3) 0.024(2) 0.011(2) 0.007(2)
C42 0.036(3) 0.050(3) 0.071(4) 0.025(3) 0.015(3) 0.018(3)
C43 0.041(3) 0.034(3) 0.042(3) 0.022(2) 0.008(3) 0.003(2)
C44A 0.037(6) 0.031(5) 0.039(6) 0.010(4) 0.006(5) -0.013(4)
C44B 0.031(4) 0.021(4) 0.031(4) 0.016(3) 0.004(4) -0.004(3)
C45A 0.041(6) 0.057(8) 0.044(7) 0.021(6) -0.001(5) -0.019(7)
C46A 0.041(8) 0.030(6) 0.029(7) 0.015(7) 0.005(7) -0.012(6)
O11 0.0321(19) 0.0404(19) 0.051(2) 0.0164(15) 0.0136(18) 0.0127(17)
C47 0.027(3) 0.044(3) 0.055(4) 0.014(2) 0.011(3) 0.017(3)
C48 0.055(4) 0.043(3) 0.065(4) 0.025(3) 0.003(3) 0.010(3)
C49 0.036(3) 0.071(4) 0.057(4) 0.027(3) 0.008(3) 0.011(3)
C46B 0.045(9) 0.026(6) 0.025(7) 0.007(7) 0.004(7) -0.003(6)
C45B 0.063(8) 0.031(8) 0.048(9) -0.004(6) 0.017(7) -0.015(7)
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'
Cl Cl 0.1484 0.1585 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Nd1 Na1 . . 156.64(7) ?
O1 Nd1 O2 . . 73.20(9) ?
O1 Nd1 O3 . . 147.74(8) ?
O1 Nd1 O4 . . 82.23(9) ?
O1 Nd1 O5 . . 84.29(9) ?
O1 Nd1 O6 . . 142.69(9) ?
O1 Nd1 O7 . . 113.26(8) ?
O1 Nd1 O9 . . 73.00(9) ?
O2 Nd1 Na1 . . 93.66(7) ?
O2 Nd1 O3 . . 136.80(9) ?
O2 Nd1 O4 . . 146.69(10) ?
O2 Nd1 O6 . . 74.39(9) ?
O2 Nd1 O9 . . 117.26(9) ?
O3 Nd1 Na1 . . 43.39(6) ?
O3 Nd1 O4 . . 73.55(9) ?
O3 Nd1 O6 . . 69.13(9) ?
O3 Nd1 O9 . . 80.20(9) ?
O4 Nd1 Na1 . . 116.43(7) ?
O4 Nd1 O6 . . 117.73(9) ?
O4 Nd1 O9 . . 74.79(9) ?
O5 Nd1 Na1 . . 113.00(7) ?
O5 Nd1 O2 . . 80.20(10) ?
O5 Nd1 O3 . . 109.02(9) ?
O5 Nd1 O4 . . 75.21(10) ?
O5 Nd1 O6 . . 72.41(9) ?
O5 Nd1 O7 . . 143.36(9) ?
O5 Nd1 O9 . . 144.35(9) ?
O6 Nd1 Na1 . . 42.60(7) ?
O7 Nd1 Na1 . . 43.62(6) ?
O7 Nd1 O2 . . 75.18(9) ?
O7 Nd1 O3 . . 73.76(9) ?
O7 Nd1 O4 . . 136.53(9) ?
O7 Nd1 O6 . . 75.07(8) ?
O7 Nd1 O9 . . 72.08(8) ?
O9 Nd1 Na1 . . 97.41(7) ?
O9 Nd1 O6 . . 140.01(9) ?
C30 Cl9 Na1 . . 97.76(14) ?
O1 P1 N1 . . 117.19(17) ?
O1 P1 N2 . . 106.08(17) ?
O1 P1 N3 . . 114.01(18) ?
N1 P1 N2 . . 111.06(19) ?
N1 P1 N3 . . 102.02(17) ?
N2 P1 N3 . . 106.06(19) ?
O3 P2 N4 . . 118.87(17) ?
O3 P2 N5 . . 112.08(16) ?
O3 P2 N6 . . 105.45(15) ?
N4 P2 N5 . . 105.79(18) ?
N4 P2 N6 . . 106.22(17) ?
N5 P2 N6 . . 107.86(18) ?
O5 P3 N7 . . 116.24(17) ?
O5 P3 N8 . . 113.11(18) ?
O5 P3 N9 . . 108.16(17) ?
N7 P3 N8 . . 103.82(18) ?
N7 P3 N9 . . 109.02(19) ?
N8 P3 N9 . . 105.97(19) ?
O7 P4 Na1 . . 41.09(10) ?
O7 P4 N10 . . 117.46(16) ?
O7 P4 N11 . . 106.67(15) ?
O7 P4 N12 . . 109.72(16) ?
N10 P4 Na1 . . 87.36(11) ?
N10 P4 N11 . . 110.38(17) ?
N10 P4 N12 . . 102.86(16) ?
N11 P4 Na1 . . 94.19(12) ?
N11 P4 N12 . . 109.61(17) ?
N12 P4 Na1 . . 148.27(12) ?
Cl9 Na1 Nd1 . . 107.16(5) ?
Cl9 Na1 P4 . . 111.26(5) ?
P4 Na1 Nd1 . . 67.55(3) ?
O3 Na1 Nd1 . . 43.94(7) ?
O3 Na1 Cl9 . . 133.14(9) ?
O3 Na1 P4 . . 91.64(7) ?
O3 Na1 O7 . . 74.11(9) ?
O6 Na1 Nd1 . . 47.32(6) ?
O6 Na1 Cl9 . . 63.39(7) ?
O6 Na1 P4 . . 99.80(8) ?
O6 Na1 O3 . . 73.01(10) ?
O6 Na1 O7 . . 78.85(10) ?
O7 Na1 Nd1 . . 43.52(7) ?
O7 Na1 Cl9 . . 111.49(9) ?
O7 Na1 P4 . . 24.16(7) ?
O8 Na1 Nd1 . . 124.61(8) ?
O8 Na1 Cl9 . . 102.95(9) ?
O8 Na1 P4 . . 58.46(8) ?
O8 Na1 O3 . . 123.72(11) ?
O8 Na1 O6 . . 149.95(12) ?
O8 Na1 O7 . . 82.44(10) ?
O10 Na1 Nd1 . . 126.63(9) ?
O10 Na1 Cl9 . . 92.16(10) ?
O10 Na1 P4 . . 148.48(12) ?
O10 Na1 O3 . . 86.74(11) ?
O10 Na1 O6 . . 109.72(12) ?
O10 Na1 O7 . . 155.97(12) ?
O10 Na1 O8 . . 96.86(13) ?
P1 O1 Nd1 . . 132.59(14) ?
C9 O2 Nd1 . . 134.2(2) ?
P2 O3 Nd1 . . 134.08(15) ?
P2 O3 Na1 . . 133.18(16) ?
Na1 O3 Nd1 . . 92.67(9) ?
C19 O4 Nd1 . . 137.0(3) ?
P3 O5 Nd1 . . 138.48(17) ?
Na1 O6 Nd1 . . 90.08(9) ?
C29 O6 Nd1 . . 133.7(3) ?
C29 O6 Na1 . . 135.6(3) ?
Nd1 O7 Na1 . . 92.86(9) ?
P4 O7 Nd1 . . 151.59(15) ?
P4 O7 Na1 . . 114.75(15) ?
C39 O8 Na1 . . 126.2(2) ?
Nd1 O9 H9 . . 120.2 ?
C41 O9 Nd1 . . 127.9(3) ?
C41 O9 H9 . . 109.5 ?
Na1 O10 H10 . . 122.2 ?
Na1 O10 H10A . . 110.4 ?
C44A O10 Na1 . . 133.5(4) ?
C44A O10 H10 . . 101.2 ?
C44B O10 Na1 . . 138.6(3) ?
C44B O10 H10A . . 110.3 ?
C9 N1 P1 . . 122.0(3) ?
C1 N2 P1 . . 125.3(3) ?
C1 N2 C4 . . 111.4(4) ?
C4 N2 P1 . . 123.0(3) ?
C5 N3 P1 . . 119.5(3) ?
C8 N3 P1 . . 128.4(3) ?
C8 N3 C5 . . 112.1(3) ?
C19 N4 P2 . . 124.3(3) ?
C11 N5 P2 . . 121.2(3) ?
C14 N5 P2 . . 126.7(3) ?
C14 N5 C11 . . 111.8(3) ?
C15 N6 P2 . . 116.9(3) ?
C15 N6 C18 . . 108.6(3) ?
C18 N6 P2 . . 114.1(3) ?
C29 N7 P3 . . 124.6(3) ?
C21 N8 P3 . . 125.7(3) ?
C24 N8 P3 . . 120.4(3) ?
C24 N8 C21 . . 111.7(4) ?
C25 N9 P3 . . 119.0(3) ?
C28 N9 P3 . . 121.1(3) ?
C28 N9 C25 . . 109.2(4) ?
C39 N10 P4 . . 115.8(3) ?
C31 N11 P4 . . 124.6(3) ?
C31 N11 C34 . . 110.0(3) ?
C34 N11 P4 . . 121.7(3) ?
C35 N12 P4 . . 117.3(2) ?
C35 N12 C38 . . 109.3(3) ?
C38 N12 P4 . . 123.2(3) ?
N2 C1 H1A . . 111.1 ?
N2 C1 H1B . . 111.1 ?
N2 C1 C2 . . 103.5(4) ?
H1A C1 H1B . . 109.0 ?
C2 C1 H1A . . 111.1 ?
C2 C1 H1B . . 111.1 ?
C1 C2 H2A . . 111.4 ?
C1 C2 H2B . . 111.4 ?
C1 C2 C3 . . 102.0(4) ?
H2A C2 H2B . . 109.2 ?
C3 C2 H2A . . 111.4 ?
C3 C2 H2B . . 111.4 ?
C2 C3 H3A . . 111.3 ?
C2 C3 H3B . . 111.3 ?
C2 C3 C4 . . 102.4(4) ?
H3A C3 H3B . . 109.2 ?
C4 C3 H3A . . 111.3 ?
C4 C3 H3B . . 111.3 ?
N2 C4 C3 . . 102.4(4) ?
N2 C4 H4A . . 111.3 ?
N2 C4 H4B . . 111.3 ?
C3 C4 H4A . . 111.3 ?
C3 C4 H4B . . 111.3 ?
H4A C4 H4B . . 109.2 ?
N3 C5 H5A . . 111.1 ?
N3 C5 H5B . . 111.1 ?
N3 C5 C6 . . 103.1(4) ?
H5A C5 H5B . . 109.1 ?
C6 C5 H5A . . 111.1 ?
C6 C5 H5B . . 111.1 ?
C5 C6 H6A . . 111.1 ?
C5 C6 H6B . . 111.1 ?
C5 C6 C7 . . 103.3(4) ?
H6A C6 H6B . . 109.1 ?
C7 C6 H6A . . 111.1 ?
C7 C6 H6B . . 111.1 ?
C6 C7 H7A . . 111.2 ?
C6 C7 H7B . . 111.2 ?
C6 C7 C8 . . 102.7(4) ?
H7A C7 H7B . . 109.1 ?
C8 C7 H7A . . 111.2 ?
C8 C7 H7B . . 111.2 ?
N3 C8 C7 . . 102.3(4) ?
N3 C8 H8A . . 111.3 ?
N3 C8 H8B . . 111.3 ?
C7 C8 H8A . . 111.3 ?
C7 C8 H8B . . 111.3 ?
H8A C8 H8B . . 109.2 ?
O2 C9 N1 . . 133.0(4) ?
O2 C9 C10 . . 113.1(3) ?
N1 C9 C10 . . 113.8(4) ?
Cl1 C10 Cl2 . . 108.8(2) ?
Cl1 C10 Cl3 . . 108.0(2) ?
Cl2 C10 Cl3 . . 108.8(2) ?
C9 C10 Cl1 . . 113.6(3) ?
C9 C10 Cl2 . . 111.3(3) ?
C9 C10 Cl3 . . 106.2(3) ?
N5 C11 H11A . . 111.1 ?
N5 C11 H11B . . 111.1 ?
N5 C11 C12 . . 103.2(3) ?
H11A C11 H11B . . 109.1 ?
C12 C11 H11A . . 111.1 ?
C12 C11 H11B . . 111.1 ?
C11 C12 H12A . . 111.0 ?
C11 C12 H12B . . 111.0 ?
H12A C12 H12B . . 109.0 ?
C13 C12 C11 . . 103.6(4) ?
C13 C12 H12A . . 111.0 ?
C13 C12 H12B . . 111.0 ?
C12 C13 H13A . . 111.0 ?
C12 C13 H13B . . 111.0 ?
C12 C13 C14 . . 103.8(4) ?
H13A C13 H13B . . 109.0 ?
C14 C13 H13A . . 111.0 ?
C14 C13 H13B . . 111.0 ?
N5 C14 C13 . . 102.8(3) ?
N5 C14 H14A . . 111.2 ?
N5 C14 H14B . . 111.2 ?
C13 C14 H14A . . 111.2 ?
C13 C14 H14B . . 111.2 ?
H14A C14 H14B . . 109.1 ?
N6 C15 H15A . . 111.1 ?
N6 C15 H15B . . 111.1 ?
N6 C15 C16 . . 103.5(4) ?
H15A C15 H15B . . 109.0 ?
C16 C15 H15A . . 111.1 ?
C16 C15 H15B . . 111.1 ?
C15 C16 H16A . . 110.5 ?
C15 C16 H16B . . 110.5 ?
H16A C16 H16B . . 108.7 ?
C17 C16 C15 . . 106.1(4) ?
C17 C16 H16A . . 110.5 ?
C17 C16 H16B . . 110.5 ?
C16 C17 H17A . . 110.5 ?
C16 C17 H17B . . 110.5 ?
C16 C17 C18 . . 106.3(4) ?
H17A C17 H17B . . 108.7 ?
C18 C17 H17A . . 110.5 ?
C18 C17 H17B . . 110.5 ?
N6 C18 C17 . . 105.0(4) ?
N6 C18 H18A . . 110.8 ?
N6 C18 H18B . . 110.8 ?
C17 C18 H18A . . 110.8 ?
C17 C18 H18B . . 110.8 ?
H18A C18 H18B . . 108.8 ?
O4 C19 N4 . . 131.8(4) ?
O4 C19 C20 . . 114.8(3) ?
N4 C19 C20 . . 113.4(3) ?
Cl4B C20 Cl5B . . 108.0(5) ?
Cl5A C20 Cl4A . . 107.64(19) ?
Cl5A C20 Cl6A . . 106.51(19) ?
Cl6A C20 Cl4A . . 105.9(2) ?
Cl6B C20 Cl4B . . 112.9(4) ?
Cl6B C20 Cl5B . . 97.6(4) ?
C19 C20 Cl4A . . 112.8(2) ?
C19 C20 Cl4B . . 110.5(3) ?
C19 C20 Cl5A . . 113.8(2) ?
C19 C20 Cl5B . . 110.8(3) ?
C19 C20 Cl6A . . 109.7(2) ?
C19 C20 Cl6B . . 116.1(3) ?
N8 C21 H21A . . 111.1 ?
N8 C21 H21B . . 111.1 ?
N8 C21 C22 . . 103.5(4) ?
H21A C21 H21B . . 109.0 ?
C22 C21 H21A . . 111.1 ?
C22 C21 H21B . . 111.1 ?
C21 C22 H22A . . 110.5 ?
C21 C22 H22B . . 110.5 ?
H22A C22 H22B . . 108.7 ?
C23 C22 C21 . . 106.1(4) ?
C23 C22 H22A . . 110.5 ?
C23 C22 H22B . . 110.5 ?
C22 C23 H23A . . 110.6 ?
C22 C23 H23B . . 110.6 ?
C22 C23 C24 . . 105.8(5) ?
H23A C23 H23B . . 108.7 ?
C24 C23 H23A . . 110.6 ?
C24 C23 H23B . . 110.6 ?
N8 C24 C23 . . 101.3(4) ?
N8 C24 H24A . . 111.5 ?
N8 C24 H24B . . 111.5 ?
C23 C24 H24A . . 111.5 ?
C23 C24 H24B . . 111.5 ?
H24A C24 H24B . . 109.3 ?
N9 C25 H25A . . 110.7 ?
N9 C25 H25B . . 110.7 ?
N9 C25 C26 . . 105.4(4) ?
H25A C25 H25B . . 108.8 ?
C26 C25 H25A . . 110.7 ?
C26 C25 H25B . . 110.7 ?
C25 C26 H26A . . 110.8 ?
C25 C26 H26B . . 110.8 ?
H26A C26 H26B . . 108.9 ?
C27 C26 C25 . . 104.6(4) ?
C27 C26 H26A . . 110.8 ?
C27 C26 H26B . . 110.8 ?
C26 C27 H27A . . 111.2 ?
C26 C27 H27B . . 111.2 ?
C26 C27 C28 . . 103.1(4) ?
H27A C27 H27B . . 109.1 ?
C28 C27 H27A . . 111.2 ?
C28 C27 H27B . . 111.2 ?
N9 C28 C27 . . 102.5(3) ?
N9 C28 H28A . . 111.3 ?
N9 C28 H28B . . 111.3 ?
C27 C28 H28A . . 111.3 ?
C27 C28 H28B . . 111.3 ?
H28A C28 H28B . . 109.2 ?
O6 C29 N7 . . 132.1(4) ?
O6 C29 C30 . . 116.3(4) ?
N7 C29 C30 . . 111.6(3) ?
Cl8 C30 Cl7 . . 109.5(2) ?
Cl8 C30 Cl9 . . 108.0(2) ?
Cl9 C30 Cl7 . . 107.8(2) ?
C29 C30 Cl7 . . 107.0(3) ?
C29 C30 Cl8 . . 111.3(3) ?
C29 C30 Cl9 . . 113.2(3) ?
N11 C31 H31A . . 111.2 ?
N11 C31 H31B . . 111.2 ?
N11 C31 C32 . . 103.0(3) ?
H31A C31 H31B . . 109.1 ?
C32 C31 H31A . . 111.2 ?
C32 C31 H31B . . 111.2 ?
C31 C32 H32A . . 111.2 ?
C31 C32 H32B . . 111.2 ?
C31 C32 C33 . . 102.7(4) ?
H32A C32 H32B . . 109.1 ?
C33 C32 H32A . . 111.2 ?
C33 C32 H32B . . 111.2 ?
C32 C33 H33A . . 110.9 ?
C32 C33 H33B . . 110.9 ?
H33A C33 H33B . . 108.9 ?
C34 C33 C32 . . 104.5(3) ?
C34 C33 H33A . . 110.9 ?
C34 C33 H33B . . 110.9 ?
N11 C34 C33 . . 104.8(3) ?
N11 C34 H34A . . 110.8 ?
N11 C34 H34B . . 110.8 ?
C33 C34 H34A . . 110.8 ?
C33 C34 H34B . . 110.8 ?
H34A C34 H34B . . 108.9 ?
N12 C35 H35A . . 110.8 ?
N12 C35 H35B . . 110.8 ?
N12 C35 C36 . . 104.9(3) ?
H35A C35 H35B . . 108.8 ?
C36 C35 H35A . . 110.8 ?
C36 C35 H35B . . 110.8 ?
C35 C36 H36A . . 111.0 ?
C35 C36 H36B . . 111.0 ?
C35 C36 C37 . . 103.6(3) ?
H36A C36 H36B . . 109.0 ?
C37 C36 H36A . . 111.0 ?
C37 C36 H36B . . 111.0 ?
C36 C37 H37A . . 111.3 ?
C36 C37 H37B . . 111.3 ?
H37A C37 H37B . . 109.2 ?
C38 C37 C36 . . 102.2(3) ?
C38 C37 H37A . . 111.3 ?
C38 C37 H37B . . 111.3 ?
N12 C38 C37 . . 103.7(3) ?
N12 C38 H38A . . 111.0 ?
N12 C38 H38B . . 111.0 ?
C37 C38 H38A . . 111.0 ?
C37 C38 H38B . . 111.0 ?
H38A C38 H38B . . 109.0 ?
O8 C39 N10 . . 130.1(4) ?
O8 C39 C40 . . 114.2(3) ?
N10 C39 C40 . . 115.7(3) ?
Cl11 C40 Cl10 . . 108.5(2) ?
Cl11 C40 Cl12 . . 108.9(2) ?
Cl12 C40 Cl10 . . 108.2(2) ?
C39 C40 Cl10 . . 106.7(3) ?
C39 C40 Cl11 . . 114.1(3) ?
C39 C40 Cl12 . . 110.3(3) ?
O9 C41 H41 . . 108.0 ?
O9 C41 C42 . . 110.1(4) ?
O9 C41 C43 . . 109.6(3) ?
C42 C41 H41 . . 108.0 ?
C42 C41 C43 . . 113.0(4) ?
C43 C41 H41 . . 108.0 ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42B . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41 C43 H43A . . 109.5 ?
C41 C43 H43B . . 109.5 ?
C41 C43 H43C . . 109.5 ?
H43A C43 H43B . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
O10 C44A H44A . . 107.5 ?
O10 C44A C46B . . 109.1(10) ?
O10 C44A C45B . . 112.8(10) ?
C46B C44A H44A . . 107.5 ?
C46B C44A C45B . . 112.3(14) ?
C45B C44A H44A . . 107.5 ?
O10 C44B H44B . . 112.0 ?
O10 C44B C45A . . 103.2(8) ?
O10 C44B C46A . . 104.9(8) ?
C45A C44B H44B . . 112.0 ?
C45A C44B C46A . . 112.3(11) ?
C46A C44B H44B . . 112.0 ?
C44B C45A H45A . . 109.5 ?
C44B C45A H45B . . 109.5 ?
C44B C45A H45C . . 109.5 ?
H45A C45A H45B . . 109.5 ?
H45A C45A H45C . . 109.5 ?
H45B C45A H45C . . 109.5 ?
C44B C46A H46A . . 109.5 ?
C44B C46A H46B . . 109.5 ?
C44B C46A H46C . . 109.5 ?
H46A C46A H46B . . 109.5 ?
H46A C46A H46C . . 109.5 ?
H46B C46A H46C . . 109.5 ?
C47 O11 H11 . . 109.5 ?
O11 C47 H47 . . 109.2 ?
O11 C47 C48 . . 107.6(4) ?
O11 C47 C49 . . 111.1(4) ?
C48 C47 H47 . . 109.2 ?
C48 C47 C49 . . 110.4(4) ?
C49 C47 H47 . . 109.2 ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48B . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C47 C49 H49A . . 109.5 ?
C47 C49 H49B . . 109.5 ?
C47 C49 H49C . . 109.5 ?
H49A C49 H49B . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C44A C46B H46D . . 109.5 ?
C44A C46B H46E . . 109.5 ?
C44A C46B H46F . . 109.5 ?
H46D C46B H46E . . 109.5 ?
H46D C46B H46F . . 109.5 ?
H46E C46B H46F . . 109.5 ?
C44A C45B H45D . . 109.5 ?
C44A C45B H45E . . 109.5 ?
C44A C45B H45F . . 109.5 ?
H45D C45B H45E . . 109.5 ?
H45D C45B H45F . . 109.5 ?
H45E C45B H45F . . 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
Nd1 Na1 . 3.4999(15) ?
Nd1 O1 . 2.364(3) y
Nd1 O2 . 2.422(3) y
Nd1 O3 . 2.431(3) y
Nd1 O4 . 2.478(2) y
Nd1 O5 . 2.366(3) y
Nd1 O6 . 2.573(2) y
Nd1 O7 . 2.413(3) y
Nd1 O9 . 2.543(3) y
Cl1 C10 . 1.764(5) ?
Cl2 C10 . 1.765(4) ?
Cl3 C10 . 1.787(4) ?
Cl4A C20 . 1.7595(18) ?
Cl4B C20 . 1.757(2) ?
Cl5A C20 . 1.7471(19) ?
Cl5B C20 . 1.763(2) ?
Cl6A C20 . 1.7583(18) ?
Cl6B C20 . 1.749(2) ?
Cl7 C30 . 1.782(4) ?
Cl8 C30 . 1.763(5) ?
Cl9 Na1 . 3.0192(19) y
Cl9 C30 . 1.771(4) ?
Cl10 C40 . 1.770(4) ?
Cl11 C40 . 1.754(4) ?
Cl12 C40 . 1.761(4) ?
P1 O1 . 1.501(3) y
P1 N1 . 1.630(3) y
P1 N2 . 1.633(4) ?
P1 N3 . 1.633(3) ?
P2 O3 . 1.500(3) y
P2 N4 . 1.622(3) y
P2 N5 . 1.623(4) ?
P2 N6 . 1.676(3) ?
P3 O5 . 1.500(3) y
P3 N7 . 1.625(3) y
P3 N8 . 1.633(4) ?
P3 N9 . 1.646(4) ?
P4 Na1 . 3.3404(17) ?
P4 O7 . 1.505(3) y
P4 N10 . 1.633(3) y
P4 N11 . 1.640(3) ?
P4 N12 . 1.643(3) ?
Na1 O3 . 2.407(3) y
Na1 O6 . 2.369(3) y
Na1 O7 . 2.418(3) y
Na1 O8 . 2.296(3) y
Na1 O10 . 2.275(3) y
O2 C9 . 1.248(5) y
O4 C19 . 1.255(5) y
O6 C29 . 1.257(5) y
O8 C39 . 1.240(4) y
O9 H9 . 0.8400 ?
O9 C41 . 1.441(4) ?
O10 H10 . 0.8576 ?
O10 H10A . 0.8530 ?
O10 C44A . 1.449(7) ?
O10 C44B . 1.440(6) ?
N1 C9 . 1.298(5) y
N2 C1 . 1.467(5) ?
N2 C4 . 1.472(6) ?
N3 C5 . 1.468(5) ?
N3 C8 . 1.458(5) ?
N4 C19 . 1.288(5) y
N5 C11 . 1.477(5) ?
N5 C14 . 1.475(5) ?
N6 C15 . 1.494(5) ?
N6 C18 . 1.502(5) ?
N7 C29 . 1.292(5) y
N8 C21 . 1.479(5) ?
N8 C24 . 1.472(6) ?
N9 C25 . 1.479(5) ?
N9 C28 . 1.467(6) ?
N10 C39 . 1.325(5) y
N11 C31 . 1.465(5) ?
N11 C34 . 1.473(5) ?
N12 C35 . 1.483(5) ?
N12 C38 . 1.490(5) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C1 C2 . 1.501(6) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C2 C3 . 1.529(8) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C3 C4 . 1.549(7) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C5 C6 . 1.509(7) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C6 C7 . 1.515(8) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C7 C8 . 1.521(6) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.567(5) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C12 . 1.526(6) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C12 C13 . 1.515(6) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C13 C14 . 1.518(6) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 C16 . 1.511(6) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C16 C17 . 1.454(8) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C17 C18 . 1.514(6) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C19 C20 . 1.521(5) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C21 C22 . 1.515(7) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C22 C23 . 1.460(8) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C23 C24 . 1.523(8) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C25 C26 . 1.525(7) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C26 C27 . 1.519(7) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C27 C28 . 1.520(7) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 C30 . 1.563(5) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C31 C32 . 1.507(6) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C32 C33 . 1.525(7) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C33 C34 . 1.520(5) ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
C35 H35A . 0.9900 ?
C35 H35B . 0.9900 ?
C35 C36 . 1.527(5) ?
C36 H36A . 0.9900 ?
C36 H36B . 0.9900 ?
C36 C37 . 1.529(6) ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
C37 C38 . 1.516(5) ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
C39 C40 . 1.564(6) ?
C41 H41 . 1.0000 ?
C41 C42 . 1.501(7) ?
C41 C43 . 1.522(6) ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
C44A H44A . 1.0000 ?
C44A C46B . 1.508(5) ?
C44A C45B . 1.509(4) ?
C44B H44B . 1.0000 ?
C44B C45A . 1.5096(19) ?
C44B C46A . 1.5096(19) ?
C45A H45A . 0.9800 ?
C45A H45B . 0.9800 ?
C45A H45C . 0.9800 ?
C46A H46A . 0.9800 ?
C46A H46B . 0.9800 ?
C46A H46C . 0.9800 ?
O11 H11 . 0.8400 ?
O11 C47 . 1.434(6) ?
C47 H47 . 1.0000 ?
C47 C48 . 1.518(7) ?
C47 C49 . 1.521(8) ?
C48 H48A . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48C . 0.9800 ?
C49 H49A . 0.9800 ?
C49 H49B . 0.9800 ?
C49 H49C . 0.9800 ?
C46B H46D . 0.9800 ?
C46B H46E . 0.9800 ?
C46B H46F . 0.9800 ?
C45B H45D . 0.9800 ?
C45B H45E . 0.9800 ?
C45B H45F . 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
O10 H10A N6 . 0.85 2.11 2.872(4) 148 yes
O11 H11 N10 . 0.84 2.22 3.024(6) 160 yes
C49 H49A Cl11 . 0.98 2.82 3.637(7) 141 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
Nd1 O2 C9 N1 . . . . -16.5(7) ?
Nd1 O2 C9 C10 . . . . 165.6(2) ?
Nd1 O4 C19 N4 . . . . -3.4(7) ?
Nd1 O4 C19 C20 . . . . 178.0(2) ?
Nd1 O6 C29 N7 . . . . 13.5(7) ?
Nd1 O6 C29 C30 . . . . -169.2(2) ?
Nd1 O9 C41 C42 . . . . -125.3(4) ?
Nd1 O9 C41 C43 . . . . 109.8(4) ?
P1 N1 C9 O2 . . . . -3.9(6) ?
P1 N1 C9 C10 . . . . 174.1(3) ?
P1 N2 C1 C2 . . . . 156.0(3) ?
P1 N2 C4 C3 . . . . 177.3(3) ?
P1 N3 C5 C6 . . . . -170.4(4) ?
P1 N3 C8 C7 . . . . -164.5(4) ?
P2 N4 C19 O4 . . . . 2.8(7) ?
P2 N4 C19 C20 . . . . -178.7(2) ?
P2 N5 C11 C12 . . . . 176.7(3) ?
P2 N5 C14 C13 . . . . 159.0(3) ?
P2 N6 C15 C16 . . . . -150.1(4) ?
P2 N6 C18 C17 . . . . 133.0(4) ?
P3 N7 C29 O6 . . . . 0.7(7) ?
P3 N7 C29 C30 . . . . -176.7(3) ?
P3 N8 C21 C22 . . . . 165.0(4) ?
P3 N8 C24 C23 . . . . 174.8(4) ?
P3 N9 C25 C26 . . . . 154.8(3) ?
P3 N9 C28 C27 . . . . -174.7(3) ?
P4 N10 C39 O8 . . . . 15.7(5) ?
P4 N10 C39 C40 . . . . -162.1(3) ?
P4 N11 C31 C32 . . . . -174.1(3) ?
P4 N11 C34 C33 . . . . -164.6(3) ?
P4 N12 C35 C36 . . . . 149.7(3) ?
P4 N12 C38 C37 . . . . -122.6(3) ?
Na1 Cl9 C30 Cl7 . . . . 87.16(18) ?
Na1 Cl9 C30 Cl8 . . . . -154.65(17) ?
Na1 Cl9 C30 C29 . . . . -31.0(3) ?
Na1 P4 O7 Nd1 . . . . -165.3(4) ?
Na1 P4 N10 C39 . . . . -33.8(3) ?
Na1 P4 N11 C31 . . . . -24.5(4) ?
Na1 P4 N11 C34 . . . . 131.5(3) ?
Na1 P4 N12 C35 . . . . 80.1(4) ?
Na1 P4 N12 C38 . . . . -138.4(2) ?
Na1 O6 C29 N7 . . . . -154.2(4) ?
Na1 O6 C29 C30 . . . . 23.1(5) ?
Na1 O8 C39 N10 . . . . 36.4(6) ?
Na1 O8 C39 C40 . . . . -145.8(3) ?
Na1 O10 C44A C46B . . . . 53.1(14) ?
Na1 O10 C44A C45B . . . . 178.6(10) ?
Na1 O10 C44B C45A . . . . -136.7(8) ?
Na1 O10 C44B C46A . . . . -18.9(12) ?
O1 P1 N1 C9 . . . . -0.5(4) ?
O1 P1 N2 C1 . . . . 8.8(4) ?
O1 P1 N2 C4 . . . . -177.6(4) ?
O1 P1 N3 C5 . . . . 60.5(4) ?
O1 P1 N3 C8 . . . . -118.8(4) ?
O2 C9 C10 Cl1 . . . . -156.1(3) ?
O2 C9 C10 Cl2 . . . . -32.9(4) ?
O2 C9 C10 Cl3 . . . . 85.3(4) ?
O3 P2 N4 C19 . . . . 2.9(4) ?
O3 P2 N5 C11 . . . . 26.8(4) ?
O3 P2 N5 C14 . . . . -146.3(3) ?
O3 P2 N6 C15 . . . . -173.4(3) ?
O3 P2 N6 C18 . . . . 58.3(3) ?
O4 C19 C20 Cl4A . . . . -149.8(3) ?
O4 C19 C20 Cl4B . . . . -80.8(5) ?
O4 C19 C20 Cl5A . . . . -26.8(4) ?
O4 C19 C20 Cl5B . . . . 38.8(6) ?
O4 C19 C20 Cl6A . . . . 92.5(3) ?
O4 C19 C20 Cl6B . . . . 148.9(4) ?
O5 P3 N7 C29 . . . . -14.8(4) ?
O5 P3 N8 C21 . . . . 142.5(4) ?
O5 P3 N8 C24 . . . . -56.1(5) ?
O5 P3 N9 C25 . . . . 173.3(3) ?
O5 P3 N9 C28 . . . . -46.1(4) ?
O6 C29 C30 Cl7 . . . . -102.6(3) ?
O6 C29 C30 Cl8 . . . . 137.8(3) ?
O6 C29 C30 Cl9 . . . . 16.0(5) ?
O7 P4 N10 C39 . . . . -62.8(3) ?
O7 P4 N11 C31 . . . . 15.5(4) ?
O7 P4 N11 C34 . . . . 171.4(3) ?
O7 P4 N12 C35 . . . . 60.6(3) ?
O7 P4 N12 C38 . . . . -158.0(3) ?
O8 C39 C40 Cl10 . . . . -65.4(4) ?
O8 C39 C40 Cl11 . . . . 174.7(3) ?
O8 C39 C40 Cl12 . . . . 51.8(4) ?
N1 P1 O1 Nd1 . . . . 25.2(3) ?
N1 P1 N2 C1 . . . . -119.5(3) ?
N1 P1 N2 C4 . . . . 54.0(4) ?
N1 P1 N3 C5 . . . . -172.2(4) ?
N1 P1 N3 C8 . . . . 8.5(5) ?
N1 C9 C10 Cl1 . . . . 25.6(4) ?
N1 C9 C10 Cl2 . . . . 148.8(3) ?
N1 C9 C10 Cl3 . . . . -93.0(4) ?
N2 P1 O1 Nd1 . . . . -99.5(2) ?
N2 P1 N1 C9 . . . . 121.6(3) ?
N2 P1 N3 C5 . . . . -55.9(4) ?
N2 P1 N3 C8 . . . . 124.8(4) ?
N2 C1 C2 C3 . . . . 37.2(4) ?
N3 P1 O1 Nd1 . . . . 144.21(19) ?
N3 P1 N1 C9 . . . . -125.7(3) ?
N3 P1 N2 C1 . . . . 130.4(3) ?
N3 P1 N2 C4 . . . . -56.1(4) ?
N3 C5 C6 C7 . . . . -30.6(5) ?
N4 P2 O3 Nd1 . . . . -8.2(3) ?
N4 P2 O3 Na1 . . . . 168.09(19) ?
N4 P2 N5 C11 . . . . 157.9(3) ?
N4 P2 N5 C14 . . . . -15.3(4) ?
N4 P2 N6 C15 . . . . 59.6(4) ?
N4 P2 N6 C18 . . . . -68.7(3) ?
N4 C19 C20 Cl4A . . . . 31.4(4) ?
N4 C19 C20 Cl4B . . . . 100.3(5) ?
N4 C19 C20 Cl5A . . . . 154.4(3) ?
N4 C19 C20 Cl5B . . . . -140.0(5) ?
N4 C19 C20 Cl6A . . . . -86.4(3) ?
N4 C19 C20 Cl6B . . . . -29.9(5) ?
N5 P2 O3 Nd1 . . . . 115.8(2) ?
N5 P2 O3 Na1 . . . . -67.9(2) ?
N5 P2 N4 C19 . . . . -124.1(4) ?
N5 P2 N6 C15 . . . . -53.4(3) ?
N5 P2 N6 C18 . . . . 178.3(3) ?
N5 C11 C12 C13 . . . . 29.4(5) ?
N6 P2 O3 Nd1 . . . . -127.1(2) ?
N6 P2 O3 Na1 . . . . 49.2(3) ?
N6 P2 N4 C19 . . . . 121.4(4) ?
N6 P2 N5 C11 . . . . -88.8(3) ?
N6 P2 N5 C14 . . . . 98.0(4) ?
N6 C15 C16 C17 . . . . 31.4(6) ?
N7 P3 O5 Nd1 . . . . 16.8(4) ?
N7 P3 N8 C21 . . . . 15.6(4) ?
N7 P3 N8 C24 . . . . 177.1(4) ?
N7 P3 N9 C25 . . . . -59.5(4) ?
N7 P3 N9 C28 . . . . 81.1(3) ?
N7 C29 C30 Cl7 . . . . 75.2(4) ?
N7 C29 C30 Cl8 . . . . -44.4(4) ?
N7 C29 C30 Cl9 . . . . -166.2(3) ?
N8 P3 O5 Nd1 . . . . -103.2(3) ?
N8 P3 N7 C29 . . . . 110.1(4) ?
N8 P3 N9 C25 . . . . 51.7(4) ?
N8 P3 N9 C28 . . . . -167.7(3) ?
N8 C21 C22 C23 . . . . 19.2(7) ?
N9 P3 O5 Nd1 . . . . 139.7(3) ?
N9 P3 N7 C29 . . . . -137.3(4) ?
N9 P3 N8 C21 . . . . -99.2(4) ?
N9 P3 N8 C24 . . . . 62.3(4) ?
N9 C25 C26 C27 . . . . 15.1(5) ?
N10 P4 O7 Nd1 . . . . -117.8(3) ?
N10 P4 O7 Na1 . . . . 47.6(2) ?
N10 P4 N11 C31 . . . . -113.2(4) ?
N10 P4 N11 C34 . . . . 42.8(4) ?
N10 P4 N12 C35 . . . . -173.7(3) ?
N10 P4 N12 C38 . . . . -32.2(3) ?
N10 C39 C40 Cl10 . . . . 112.7(3) ?
N10 C39 C40 Cl11 . . . . -7.1(4) ?
N10 C39 C40 Cl12 . . . . -130.1(3) ?
N11 P4 O7 Nd1 . . . . 117.8(3) ?
N11 P4 O7 Na1 . . . . -76.86(19) ?
N11 P4 N10 C39 . . . . 59.7(3) ?
N11 P4 N12 C35 . . . . -56.2(3) ?
N11 P4 N12 C38 . . . . 85.2(3) ?
N11 C31 C32 C33 . . . . -38.0(5) ?
N12 P4 O7 Nd1 . . . . -0.9(4) ?
N12 P4 O7 Na1 . . . . 164.49(15) ?
N12 P4 N10 C39 . . . . 176.6(3) ?
N12 P4 N11 C31 . . . . 134.2(3) ?
N12 P4 N11 C34 . . . . -69.9(4) ?
N12 C35 C36 C37 . . . . -26.5(4) ?
C1 N2 C4 C3 . . . . -8.4(5) ?
C1 C2 C3 C4 . . . . -42.5(5) ?
C2 C3 C4 N2 . . . . 31.1(5) ?
C4 N2 C1 C2 . . . . -18.2(5) ?
C5 N3 C8 C7 . . . . 16.2(6) ?
C5 C6 C7 C8 . . . . 40.9(5) ?
C6 C7 C8 N3 . . . . -34.6(5) ?
C8 N3 C5 C6 . . . . 9.0(6) ?
C11 N5 C14 C13 . . . . -14.7(5) ?
C11 C12 C13 C14 . . . . -39.0(5) ?
C12 C13 C14 N5 . . . . 32.8(5) ?
C14 N5 C11 C12 . . . . -9.2(5) ?
C15 N6 C18 C17 . . . . 0.6(5) ?
C15 C16 C17 C18 . . . . -31.8(7) ?
C16 C17 C18 N6 . . . . 19.2(6) ?
C18 N6 C15 C16 . . . . -19.2(5) ?
C21 N8 C24 C23 . . . . -21.4(6) ?
C21 C22 C23 C24 . . . . -33.2(8) ?
C22 C23 C24 N8 . . . . 33.0(7) ?
C24 N8 C21 C22 . . . . 2.2(6) ?
C25 N9 C28 C27 . . . . -30.7(5) ?
C25 C26 C27 C28 . . . . -33.4(5) ?
C26 C27 C28 N9 . . . . 39.1(5) ?
C28 N9 C25 C26 . . . . 9.9(5) ?
C31 N11 C34 C33 . . . . -5.5(5) ?
C31 C32 C33 C34 . . . . 35.1(5) ?
C32 C33 C34 N11 . . . . -18.5(5) ?
C34 N11 C31 C32 . . . . 27.6(5) ?
C35 N12 C38 C37 . . . . 21.5(4) ?
C35 C36 C37 C38 . . . . 39.4(4) ?
C36 C37 C38 N12 . . . . -37.3(4) ?
C38 N12 C35 C36 . . . . 3.2(4) ?

_cod_database_fobs_code 2022952