#------------------------------------------------------------------------------
#$Date: 2024-05-06 07:22:20 +0300 (Mon, 06 May 2024) $
#$Revision: 291731 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023049
loop_
_publ_author_name
'Struhatska, Mariia B.'
'Ovchynnikov, Vladimir A.'
'Kariaka, Nataliia S.'
'Gawryszewska, Paula'
'Amirkhanov, Volodymyr M.'
_publ_section_title
;
 Crystal structure of tetra-phenyl phosphate tetra-kis-[dimethyl
 (2,2,2-tri-chloro-acet-yl)phos-pho-ramidato]lutetium(III),
 PPh₄[LuL₄].
;
_journal_coeditor_code           DJ2075
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              370
_journal_page_last               374
_journal_paper_doi               10.1107/S205698902400210X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '(C24 H20 P) [Lu (C4 H6 Cl3 N O4 P)4]'
_chemical_formula_moiety         'C24 H20 P +, C16 H24 Cl12 Lu N4 O16 P4 -'
_chemical_formula_sum            'C40 H44 Cl12 Lu N4 O16 P5'
_chemical_formula_weight         1592.01
_chemical_name_systematic
;
Tetraphenyl phosphate
tetrakis[dimethyl (2,2,2-trichloroacetyl)phosphoramidato]lutetium(III)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 110.8107(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6882(3)
_cell_length_b                   18.9452(10)
_cell_length_c                   17.2139(3)
_cell_measurement_reflns_used    36128
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.7900
_cell_measurement_theta_min      2.3890
_cell_volume                     6001.8(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
ORTEPIII  for Windows(1.0.3) (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS Version 2013/1 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy R with HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            68030
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.914
_diffrn_reflns_theta_min         2.401
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    9.894
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.318
_refine_diff_density_min         -1.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         11789
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0532P)²+11.4066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                10535
_reflns_number_total             11789
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dj2075.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023049.cif.'
_cod_original_cell_volume        6001.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023049
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu Lu1 0.30812(2) 0.52340(2) 0.24117(2) 0.02160(7) Uani d 1 . .
Cl Cl1A 0.09212(6) 0.36510(8) 0.07379(7) 0.0405(4) Uani d 0.868(3) A 1
Cl Cl2A 0.03572(7) 0.34419(9) 0.20331(7) 0.0513(5) Uani d 0.868(3) A 1
Cl Cl3A 0.03339(8) 0.48308(8) 0.13322(16) 0.0625(6) Uani d 0.868(3) A 1
Cl Cl1B 0.0709(13) 0.3239(6) 0.1084(12) 0.133(8) Uiso d 0.132(3) A 2
Cl Cl2B 0.0208(5) 0.4021(7) 0.2140(7) 0.071(4) Uiso d 0.132(3) A 2
Cl Cl3B 0.0433(8) 0.4763(6) 0.0972(8) 0.075(5) Uiso d 0.132(3) A 2
C C43A 0.3208(6) 0.4020(17) 0.5146(8) 0.052(4) Uani d 0.62(5) B 3
H H43A 0.306414 0.417250 0.560985 0.078 Uiso calc 0.62(5) B 3
H H43B 0.356357 0.435244 0.507796 0.078 Uiso calc 0.62(5) B 3
H H43C 0.342436 0.354796 0.526273 0.078 Uiso calc 0.62(5) B 3
C C43B 0.3050(19) 0.440(3) 0.4999(15) 0.057(9) Uani d 0.38(5) B 4
H H43D 0.288628 0.443234 0.547341 0.085 Uiso calc 0.38(5) B 4
H H43E 0.307662 0.487720 0.478709 0.085 Uiso calc 0.38(5) B 4
H H43F 0.353186 0.418203 0.517715 0.085 Uiso calc 0.38(5) B 4
P P3 0.46486(5) 0.60714(5) 0.36566(6) 0.0262(2) Uani d 1 . .
O O32 0.42365(14) 0.47177(14) 0.27693(17) 0.0262(6) Uani d 1 . .
O O42 0.18959(15) 0.47307(15) 0.20058(17) 0.0311(6) Uani d 1 . .
N N2 0.3317(2) 0.52389(18) 0.0298(2) 0.0322(8) Uani d 1 . .
O O12 0.24928(15) 0.57523(15) 0.32441(16) 0.0311(6) Uani d 1 . .
O O11 0.23433(14) 0.60386(14) 0.15668(16) 0.0274(6) Uani d 1 . .
O O41 0.31681(14) 0.44195(14) 0.33823(16) 0.0259(5) Uani d 1 . .
O O24 0.34595(17) 0.38773(16) 0.04136(18) 0.0370(7) Uani d 1 . .
C C12 0.1787(2) 0.6328(2) 0.3905(3) 0.0370(10) Uani d 1 . .
O O33 0.49700(17) 0.68190(16) 0.35963(19) 0.0376(7) Uani d 1 . .
O O23 0.22456(16) 0.43826(16) -0.01704(17) 0.0348(6) Uani d 1 . .
O O34 0.48780(16) 0.59568(18) 0.46207(17) 0.0398(7) Uani d 1 . .
O O13 0.11413(17) 0.67104(18) 0.10392(19) 0.0419(7) Uani d 1 . .
C C19 0.2909(3) 0.2636(3) 0.1581(4) 0.0632(16) Uani d 1 . .
H H19A 0.286095 0.311037 0.139117 0.076 Uiso calc 1 . .
O O22 0.36999(14) 0.57898(14) 0.15909(15) 0.0250(5) Uani d 1 . .
C C31 0.4859(2) 0.4967(2) 0.2957(2) 0.0263(8) Uani d 1 . .
C C40 0.0260(2) 0.1450(2) 0.0609(3) 0.0361(9) Uani d 1 . .
H H40A 0.009692 0.157753 0.104700 0.043 Uiso calc 1 . .
O O31 0.38470(14) 0.60400(14) 0.32491(16) 0.0272(6) Uani d 1 . .
O O14 0.22822(17) 0.73667(16) 0.15450(19) 0.0386(7) Uani d 1 . .
C C15 0.2386(2) 0.1577(2) 0.1887(3) 0.0328(9) Uani d 1 . .
O O21 0.29546(15) 0.44604(14) 0.13784(16) 0.0283(6) Uani d 1 . .
C C21 0.3629(2) 0.5727(2) 0.0853(2) 0.0261(8) Uani d 1 . .
C C13 0.1034(3) 0.6581(3) 0.0180(3) 0.0495(12) Uani d 1 . .
H H13A 0.064326 0.688502 -0.017253 0.074 Uiso calc 1 . .
H H13B 0.090173 0.608526 0.004732 0.074 Uiso calc 1 . .
H H13C 0.148406 0.668492 0.008115 0.074 Uiso calc 1 . .
O O44 0.30205(17) 0.31240(16) 0.3592(2) 0.0410(7) Uani d 1 . .
C C16 0.3064(2) 0.1258(3) 0.2175(3) 0.0417(10) Uani d 1 . .
H H16A 0.311920 0.079182 0.239017 0.050 Uiso calc 1 . .
C C20 0.2308(3) 0.2267(3) 0.1595(4) 0.0506(13) Uani d 1 . .
H H20A 0.184328 0.248461 0.140523 0.061 Uiso calc 1 . .
C C38 0.0040(3) 0.1343(3) -0.0851(3) 0.0423(10) Uani d 1 . .
H H38A -0.027983 0.138171 -0.141144 0.051 Uiso calc 1 . .
C C47 0.1889(2) -0.1020(2) 0.1770(3) 0.0359(9) Uani d 1 . .
H H47A 0.182281 -0.138391 0.137095 0.043 Uiso calc 1 . .
Cl Cl31 0.52815(8) 0.48361(9) 0.16518(7) 0.0614(4) Uani d 1 . .
C C39 -0.0198(3) 0.1517(3) -0.0213(3) 0.0442(11) Uani d 1 . .
H H39A -0.068044 0.168384 -0.033791 0.053 Uiso calc 1 . .
C C32 0.5380(2) 0.4514(2) 0.2654(3) 0.0309(8) Uani d 1 . .
N N3 0.51473(17) 0.55532(18) 0.3336(2) 0.0289(7) Uani d 1 . .
C C41 0.1615(2) 0.4226(2) 0.2240(2) 0.0280(8) Uani d 1 . .
C C34 0.4372(3) 0.5806(3) 0.5022(3) 0.0547(14) Uani d 1 . .
H H34A 0.447691 0.533922 0.528283 0.082 Uiso calc 1 . .
H H34B 0.387764 0.581141 0.461067 0.082 Uiso calc 1 . .
H H34C 0.441577 0.616397 0.544800 0.082 Uiso calc 1 . .
Cl Cl32 0.62997(5) 0.45770(6) 0.32937(7) 0.0381(2) Uani d 1 . .
Cl Cl23 0.45983(6) 0.68373(7) 0.12537(7) 0.0464(3) Uani d 1 . .
P P4 0.26757(5) 0.38843(5) 0.35292(6) 0.0267(2) Uani d 1 . .
Cl Cl21 0.31894(7) 0.69263(6) -0.00345(7) 0.0450(3) Uani d 1 . .
P P2 0.30013(5) 0.45186(5) 0.05381(6) 0.0265(2) Uani d 1 . .
Cl Cl22 0.43061(8) 0.60520(6) -0.02568(8) 0.0496(3) Uani d 1 . .
Cl Cl11 0.12830(8) 0.70995(6) 0.38663(9) 0.0555(3) Uani d 1 . .
P P1 0.19335(6) 0.66579(6) 0.17026(7) 0.0312(2) Uani d 1 . .
Cl Cl12 0.25254(7) 0.63051(9) 0.48617(7) 0.0588(4) Uani d 1 . .
P P5 0.15805(5) 0.11087(5) 0.18373(6) 0.0269(2) Uani d 1 . .
Cl Cl33 0.51374(7) 0.36110(6) 0.25932(10) 0.0578(4) Uani d 1 . .
C C17 0.3661(3) 0.1630(3) 0.2143(4) 0.0593(15) Uani d 1 . .
H H17A 0.412707 0.141448 0.232801 0.071 Uiso calc 1 . .
Cl Cl13 0.12303(6) 0.55772(6) 0.38694(7) 0.0401(2) Uani d 1 . .
O O43 0.25654(16) 0.39996(18) 0.43804(17) 0.0384(7) Uani d 1 . .
C C27 0.1282(3) 0.2266(3) 0.3676(3) 0.0498(12) Uani d 1 . .
H H27A 0.152949 0.262532 0.405660 0.060 Uiso calc 1 . .
C C24 0.3597(3) 0.3797(3) -0.0347(3) 0.0517(13) Uani d 1 . .
H H24A 0.400407 0.347059 -0.025809 0.078 Uiso calc 1 . .
H H24B 0.371812 0.425675 -0.052334 0.078 Uiso calc 1 . .
H H24C 0.316239 0.360759 -0.077846 0.078 Uiso calc 1 . .
C C18 0.3581(3) 0.2309(3) 0.1845(4) 0.0697(19) Uani d 1 . .
H H18A 0.399159 0.255730 0.181982 0.084 Uiso calc 1 . .
C C22 0.3937(2) 0.6348(2) 0.0479(3) 0.0349(9) Uani d 1 . .
C C37 0.0749(3) 0.1112(2) -0.0673(3) 0.0399(10) Uani d 1 . .
H H37A 0.091711 0.100427 -0.111267 0.048 Uiso calc 1 . .
C C42 0.0823(2) 0.40435(13) 0.16142(14) 0.0338(9) Uani d 1 . .
C C35 0.0956(2) 0.1197(2) 0.0784(2) 0.0295(8) Uani d 1 . .
C C11 0.2067(2) 0.6251(2) 0.3161(3) 0.0304(8) Uani d 1 . .
C C33 0.4738(3) 0.7416(2) 0.3975(3) 0.0421(11) Uani d 1 . .
H H33A 0.498876 0.784439 0.390338 0.063 Uiso calc 1 . .
H H33B 0.485591 0.732526 0.456890 0.063 Uiso calc 1 . .
H H33C 0.421165 0.748114 0.370676 0.063 Uiso calc 1 . .
N N1 0.1799(2) 0.6714(2) 0.2578(2) 0.0378(8) Uani d 1 . .
N N4 0.18567(18) 0.38005(19) 0.2877(2) 0.0323(7) Uani d 1 . .
C C26 0.1568(3) 0.2016(2) 0.3094(3) 0.0401(10) Uani d 1 . .
H H26A 0.199860 0.221571 0.305818 0.048 Uiso calc 1 . .
C C36 0.1206(2) 0.1040(2) 0.0137(3) 0.0356(9) Uani d 1 . .
H H36A 0.169085 0.088357 0.025862 0.043 Uiso calc 1 . .
C C45 0.1794(2) 0.0201(2) 0.2100(3) 0.0293(8) Uani d 1 . .
C C25 0.1212(2) 0.1468(2) 0.2567(3) 0.0291(8) Uani d 1 . .
C C46 0.1695(2) -0.0331(2) 0.1508(3) 0.0326(9) Uani d 1 . .
H H46A 0.149630 -0.022265 0.093221 0.039 Uiso calc 1 . .
C C30 0.0579(2) 0.1178(2) 0.2615(3) 0.0370(10) Uani d 1 . .
H H30A 0.034868 0.079325 0.226658 0.044 Uiso calc 1 . .
C C28 0.0641(3) 0.1992(3) 0.3701(3) 0.0475(12) Uani d 1 . .
H H28A 0.044067 0.217793 0.408527 0.057 Uiso calc 1 . .
C C48 0.2175(3) -0.1178(3) 0.2604(3) 0.0437(11) Uani d 1 . .
H H48A 0.228090 -0.165482 0.277662 0.052 Uiso calc 1 . .
C C29 0.0285(3) 0.1450(3) 0.3172(3) 0.0441(11) Uani d 1 . .
H H29A -0.015810 0.126713 0.319146 0.053 Uiso calc 1 . .
C C14 0.3054(3) 0.7467(3) 0.1957(3) 0.0460(11) Uani d 1 . .
H H14A 0.320509 0.789805 0.174748 0.069 Uiso calc 1 . .
H H14B 0.331454 0.706144 0.184517 0.069 Uiso calc 1 . .
H H14C 0.316698 0.751020 0.255688 0.069 Uiso calc 1 . .
C C50 0.2109(3) 0.0040(3) 0.2937(3) 0.0441(11) Uani d 1 . .
H H50A 0.218762 0.040381 0.333944 0.053 Uiso calc 1 . .
C C49 0.2311(3) -0.0648(3) 0.3195(3) 0.0508(13) Uani d 1 . .
H H49A 0.254012 -0.075361 0.376863 0.061 Uiso calc 1 . .
C C23 0.1674(3) 0.4876(3) -0.0238(3) 0.0471(12) Uani d 1 . .
H H23A 0.121274 0.469135 -0.062383 0.071 Uiso calc 1 . .
H H23B 0.178200 0.532806 -0.044585 0.071 Uiso calc 1 . .
H H23C 0.163766 0.494584 0.031007 0.071 Uiso calc 1 . .
C C44 0.3783(3) 0.3044(3) 0.3774(5) 0.0712(19) Uani d 1 . .
H H44A 0.389015 0.255147 0.368709 0.107 Uiso calc 1 . .
H H44B 0.404772 0.317577 0.435429 0.107 Uiso calc 1 . .
H H44C 0.393517 0.335028 0.340694 0.107 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -6.6179 4.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O41 Lu1 O11 . . 144.31(9) ?
O41 Lu1 O21 . . 95.67(10) ?
O11 Lu1 O21 . . 93.77(10) ?
O41 Lu1 O31 . . 97.62(10) ?
O11 Lu1 O31 . . 94.91(10) ?
O21 Lu1 O31 . . 143.48(9) ?
O41 Lu1 O32 . . 72.95(9) ?
O11 Lu1 O32 . . 142.71(9) ?
O21 Lu1 O32 . . 76.16(10) ?
O31 Lu1 O32 . . 75.55(9) ?
O41 Lu1 O12 . . 75.91(10) ?
O11 Lu1 O12 . . 76.47(10) ?
O21 Lu1 O12 . . 144.40(10) ?
O31 Lu1 O12 . . 72.05(9) ?
O32 Lu1 O12 . . 130.89(9) ?
O41 Lu1 O42 . . 75.53(9) ?
O11 Lu1 O42 . . 75.00(10) ?
O21 Lu1 O42 . . 71.68(10) ?
O31 Lu1 O42 . . 144.72(9) ?
O32 Lu1 O42 . . 131.78(10) ?
O12 Lu1 O42 . . 72.73(10) ?
O41 Lu1 O22 . . 144.98(9) ?
O11 Lu1 O22 . . 70.70(9) ?
O21 Lu1 O22 . . 76.01(9) ?
O31 Lu1 O22 . . 73.62(9) ?
O32 Lu1 O22 . . 72.03(9) ?
O12 Lu1 O22 . . 129.42(10) ?
O42 Lu1 O22 . . 130.44(9) ?
O43 C43A H43A . . 109.5 ?
O43 C43A H43B . . 109.5 ?
H43A C43A H43B . . 109.5 ?
O43 C43A H43C . . 109.5 ?
H43A C43A H43C . . 109.5 ?
H43B C43A H43C . . 109.5 ?
O43 C43B H43D . . 109.5 ?
O43 C43B H43E . . 109.5 ?
H43D C43B H43E . . 109.5 ?
O43 C43B H43F . . 109.5 ?
H43D C43B H43F . . 109.5 ?
H43E C43B H43F . . 109.5 ?
O31 P3 O33 . . 113.02(17) ?
O31 P3 O34 . . 110.61(16) ?
O33 P3 O34 . . 102.89(18) ?
O31 P3 N3 . . 119.15(16) ?
O33 P3 N3 . . 102.54(17) ?
O34 P3 N3 . . 107.14(18) ?
C31 O32 Lu1 . . 133.1(3) ?
C41 O42 Lu1 . . 135.7(3) ?
C21 N2 P2 . . 122.1(3) ?
C11 O12 Lu1 . . 135.1(3) ?
P1 O11 Lu1 . . 134.02(16) ?
P4 O41 Lu1 . . 135.81(16) ?
C24 O24 P2 . . 120.6(3) ?
C11 C12 Cl11 . . 113.8(3) ?
C11 C12 Cl12 . . 110.3(3) ?
Cl11 C12 Cl12 . . 108.8(2) ?
C11 C12 Cl13 . . 106.7(3) ?
Cl11 C12 Cl13 . . 109.3(2) ?
Cl12 C12 Cl13 . . 107.7(3) ?
C33 O33 P3 . . 118.2(3) ?
C23 O23 P2 . . 117.0(3) ?
C34 O34 P3 . . 123.4(3) ?
C13 O13 P1 . . 118.7(3) ?
C20 C19 C18 . . 119.5(5) ?
C20 C19 H19A . . 120.2 ?
C18 C19 H19A . . 120.2 ?
C21 O22 Lu1 . . 131.7(2) ?
O32 C31 N3 . . 131.5(4) ?
O32 C31 C32 . . 114.0(3) ?
N3 C31 C32 . . 114.4(3) ?
C35 C40 C39 . . 119.3(4) ?
C35 C40 H40A . . 120.3 ?
C39 C40 H40A . . 120.3 ?
P3 O31 Lu1 . . 133.10(15) ?
C14 O14 P1 . . 118.4(3) ?
C16 C15 C20 . . 120.5(4) ?
C16 C15 P5 . . 121.6(3) ?
C20 C15 P5 . . 117.8(3) ?
P2 O21 Lu1 . . 133.92(16) ?
O22 C21 N2 . . 132.0(4) ?
O22 C21 C22 . . 115.7(3) ?
N2 C21 C22 . . 112.3(3) ?
O13 C13 H13A . . 109.5 ?
O13 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
O13 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C44 O44 P4 . . 120.3(3) ?
C15 C16 C17 . . 119.1(5) ?
C15 C16 H16A . . 120.5 ?
C17 C16 H16A . . 120.5 ?
C19 C20 C15 . . 119.8(5) ?
C19 C20 H20A . . 120.1 ?
C15 C20 H20A . . 120.1 ?
C39 C38 C37 . . 120.0(4) ?
C39 C38 H38A . . 120.0 ?
C37 C38 H38A . . 120.0 ?
C48 C47 C46 . . 120.5(4) ?
C48 C47 H47A . . 119.8 ?
C46 C47 H47A . . 119.8 ?
C38 C39 C40 . . 120.5(4) ?
C38 C39 H39A . . 119.7 ?
C40 C39 H39A . . 119.7 ?
C31 C32 Cl32 . . 113.9(3) ?
C31 C32 Cl33 . . 110.9(3) ?
Cl32 C32 Cl33 . . 107.4(2) ?
C31 C32 Cl31 . . 106.1(3) ?
Cl32 C32 Cl31 . . 108.5(2) ?
Cl33 C32 Cl31 . . 109.9(2) ?
C31 N3 P3 . . 118.4(3) ?
O42 C41 N4 . . 132.5(4) ?
O42 C41 C42 . . 113.0(3) ?
N4 C41 C42 . . 114.4(3) ?
O34 C34 H34A . . 109.5 ?
O34 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
O34 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
O41 P4 O43 . . 112.25(16) ?
O41 P4 O44 . . 110.09(17) ?
O43 P4 O44 . . 105.16(18) ?
O41 P4 N4 . . 120.01(17) ?
O43 P4 N4 . . 103.19(17) ?
O44 P4 N4 . . 104.89(18) ?
O21 P2 O24 . . 108.19(16) ?
O21 P2 O23 . . 111.94(16) ?
O24 P2 O23 . . 101.42(17) ?
O21 P2 N2 . . 118.37(16) ?
O24 P2 N2 . . 109.09(18) ?
O23 P2 N2 . . 106.48(18) ?
O11 P1 O14 . . 110.56(16) ?
O11 P1 O13 . . 112.85(17) ?
O14 P1 O13 . . 101.61(18) ?
O11 P1 N1 . . 118.28(18) ?
O14 P1 N1 . . 109.21(19) ?
O13 P1 N1 . . 102.84(19) ?
C45 P5 C25 . . 107.76(19) ?
C45 P5 C15 . . 109.8(2) ?
C25 P5 C15 . . 110.48(19) ?
C45 P5 C35 . . 111.05(19) ?
C25 P5 C35 . . 111.61(19) ?
C15 P5 C35 . . 106.1(2) ?
C18 C17 C16 . . 120.2(5) ?
C18 C17 H17A . . 119.9 ?
C16 C17 H17A . . 119.9 ?
C43B O43 P4 . . 120.7(8) ?
C43A O43 P4 . . 118.8(5) ?
C28 C27 C26 . . 120.1(5) ?
C28 C27 H27A . . 119.9 ?
C26 C27 H27A . . 119.9 ?
O24 C24 H24A . . 109.5 ?
O24 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
O24 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C17 C18 C19 . . 120.8(5) ?
C17 C18 H18A . . 119.6 ?
C19 C18 H18A . . 119.6 ?
C21 C22 Cl23 . . 112.0(3) ?
C21 C22 Cl22 . . 112.1(3) ?
Cl23 C22 Cl22 . . 109.2(2) ?
C21 C22 Cl21 . . 107.0(3) ?
Cl23 C22 Cl21 . . 107.9(2) ?
Cl22 C22 Cl21 . . 108.4(2) ?
C36 C37 C38 . . 120.0(4) ?
C36 C37 H37A . . 120.0 ?
C38 C37 H37A . . 120.0 ?
C41 C42 Cl3A . . 108.3(2) ?
C41 C42 Cl1B . . 117.2(8) ?
C41 C42 Cl3B . . 111.3(6) ?
Cl1B C42 Cl3B . . 113.7(9) ?
C41 C42 Cl2B . . 110.4(4) ?
Cl1B C42 Cl2B . . 105.3(9) ?
Cl3B C42 Cl2B . . 96.7(7) ?
C41 C42 Cl1A . . 107.1(2) ?
Cl3A C42 Cl1A . . 109.95(17) ?
C41 C42 Cl2A . . 113.0(2) ?
Cl3A C42 Cl2A . . 110.40(19) ?
Cl1A C42 Cl2A . . 108.00(15) ?
C40 C35 C36 . . 120.1(4) ?
C40 C35 P5 . . 121.5(3) ?
C36 C35 P5 . . 118.3(3) ?
O12 C11 N1 . . 132.8(4) ?
O12 C11 C12 . . 113.3(4) ?
N1 C11 C12 . . 113.9(4) ?
O33 C33 H33A . . 109.5 ?
O33 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
O33 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C11 N1 P1 . . 121.3(3) ?
C41 N4 P4 . . 120.0(3) ?
C25 C26 C27 . . 118.8(4) ?
C25 C26 H26A . . 120.6 ?
C27 C26 H26A . . 120.6 ?
C37 C36 C35 . . 119.9(4) ?
C37 C36 H36A . . 120.0 ?
C35 C36 H36A . . 120.0 ?
C50 C45 C46 . . 119.6(4) ?
C50 C45 P5 . . 116.9(3) ?
C46 C45 P5 . . 123.3(3) ?
C30 C25 C26 . . 120.7(4) ?
C30 C25 P5 . . 119.1(3) ?
C26 C25 P5 . . 120.2(3) ?
C47 C46 C45 . . 119.3(4) ?
C47 C46 H46A . . 120.3 ?
C45 C46 H46A . . 120.3 ?
C29 C30 C25 . . 119.9(4) ?
C29 C30 H30A . . 120.1 ?
C25 C30 H30A . . 120.1 ?
C27 C28 C29 . . 120.9(4) ?
C27 C28 H28A . . 119.6 ?
C29 C28 H28A . . 119.6 ?
C47 C48 C49 . . 120.5(4) ?
C47 C48 H48A . . 119.8 ?
C49 C48 H48A . . 119.8 ?
C30 C29 C28 . . 119.5(4) ?
C30 C29 H29A . . 120.2 ?
C28 C29 H29A . . 120.2 ?
O14 C14 H14A . . 109.5 ?
O14 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
O14 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C45 C50 C49 . . 120.7(4) ?
C45 C50 H50A . . 119.6 ?
C49 C50 H50A . . 119.6 ?
C48 C49 C50 . . 119.2(4) ?
C48 C49 H49A . . 120.4 ?
C50 C49 H49A . . 120.4 ?
O23 C23 H23A . . 109.5 ?
O23 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
O23 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O44 C44 H44A . . 109.5 ?
O44 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
O44 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Lu1 O41 . 2.236(3) ?
Lu1 O11 . 2.247(3) ?
Lu1 O21 . 2.249(3) ?
Lu1 O31 . 2.267(3) ?
Lu1 O32 . 2.348(3) ?
Lu1 O12 . 2.353(3) ?
Lu1 O42 . 2.384(3) ?
Lu1 O22 . 2.411(2) ?
Cl1A C42 . 1.7529(10) ?
Cl2A C42 . 1.769(3) ?
Cl3A C42 . 1.748(3) ?
Cl1B C42 . 1.7495(10) ?
Cl2B C42 . 1.7508(10) ?
Cl3B C42 . 1.7508(10) ?
C43A O43 . 1.468(13) ?
C43A H43A . 0.9800 ?
C43A H43B . 0.9800 ?
C43A H43C . 0.9800 ?
C43B O43 . 1.38(2) ?
C43B H43D . 0.9800 ?
C43B H43E . 0.9800 ?
C43B H43F . 0.9800 ?
P3 O31 . 1.483(3) ?
P3 O33 . 1.570(3) ?
P3 O34 . 1.573(3) ?
P3 N3 . 1.618(3) ?
O32 C31 . 1.245(5) ?
O42 C41 . 1.242(5) ?
N2 C21 . 1.315(5) ?
N2 P2 . 1.613(3) ?
O12 C11 . 1.238(5) ?
O11 P1 . 1.489(3) ?
O41 P4 . 1.485(3) ?
O24 C24 . 1.436(5) ?
O24 P2 . 1.573(3) ?
C12 C11 . 1.569(5) ?
C12 Cl11 . 1.755(5) ?
C12 Cl12 . 1.768(5) ?
C12 Cl13 . 1.784(5) ?
O33 C33 . 1.459(5) ?
O23 C23 . 1.435(6) ?
O23 P2 . 1.574(3) ?
O34 C34 . 1.428(6) ?
O13 C13 . 1.438(6) ?
O13 P1 . 1.575(3) ?
C19 C20 . 1.381(7) ?
C19 C18 . 1.383(9) ?
C19 H19A . 0.9500 ?
O22 C21 . 1.233(4) ?
C31 N3 . 1.310(5) ?
C31 C32 . 1.562(5) ?
C40 C35 . 1.380(6) ?
C40 C39 . 1.389(6) ?
C40 H40A . 0.9500 ?
O14 C14 . 1.443(6) ?
O14 P1 . 1.575(3) ?
C15 C16 . 1.386(6) ?
C15 C20 . 1.389(7) ?
C15 P5 . 1.793(4) ?
O21 P2 . 1.486(3) ?
C21 C22 . 1.564(5) ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
O44 C44 . 1.429(6) ?
O44 P4 . 1.580(3) ?
C16 C17 . 1.388(7) ?
C16 H16A . 0.9500 ?
C20 H20A . 0.9500 ?
C38 C39 . 1.378(6) ?
C38 C37 . 1.388(7) ?
C38 H38A . 0.9500 ?
C47 C48 . 1.376(6) ?
C47 C46 . 1.389(6) ?
C47 H47A . 0.9500 ?
Cl31 C32 . 1.775(4) ?
C39 H39A . 0.9500 ?
C32 Cl32 . 1.758(4) ?
C32 Cl33 . 1.768(4) ?
C41 N4 . 1.306(5) ?
C41 C42 . 1.586(5) ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
Cl23 C22 . 1.761(5) ?
P4 O43 . 1.571(3) ?
P4 N4 . 1.613(3) ?
Cl21 C22 . 1.795(5) ?
Cl22 C22 . 1.761(4) ?
P1 N1 . 1.624(4) ?
P5 C45 . 1.789(4) ?
P5 C25 . 1.793(4) ?
P5 C35 . 1.801(4) ?
C17 C18 . 1.372(9) ?
C17 H17A . 0.9500 ?
C27 C28 . 1.379(7) ?
C27 C26 . 1.395(6) ?
C27 H27A . 0.9500 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C18 H18A . 0.9500 ?
C37 C36 . 1.371(6) ?
C37 H37A . 0.9500 ?
C35 C36 . 1.400(6) ?
C11 N1 . 1.295(6) ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C26 C25 . 1.394(6) ?
C26 H26A . 0.9500 ?
C36 H36A . 0.9500 ?
C45 C50 . 1.386(6) ?
C45 C46 . 1.396(6) ?
C25 C30 . 1.392(6) ?
C46 H46A . 0.9500 ?
C30 C29 . 1.383(6) ?
C30 H30A . 0.9500 ?
C28 C29 . 1.387(7) ?
C28 H28A . 0.9500 ?
C48 C49 . 1.386(7) ?
C48 H48A . 0.9500 ?
C29 H29A . 0.9500 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C50 C49 . 1.388(7) ?
C50 H50A . 0.9500 ?
C49 H49A . 0.9500 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C44 H44A . 0.9800 ?
C44 H44B . 0.9800 ?
C44 H44C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C26 H26A O44 . 0.95 2.56 3.402(6) 148.3 yes
C14 H14B O22 . 0.98 2.61 3.561(5) 163.9 yes
C43B H43E Cl12 . 0.98 2.93 3.73(6) 139.6 yes
C20 H20A Cl1A . 0.95 2.83 3.694(5) 151.5 yes
C34 H34B O31 . 0.98 2.36 2.887(6) 112.8 yes
C19 H19A O21 . 0.95 2.56 3.479(6) 161.5 yes
C43B H43D Cl32 3_666 0.98 2.86 3.37(2) 113.1 yes
C40 H40A Cl11 2_545 0.95 2.94 3.676(4) 134.8 yes
C23 H23A Cl3A 3_565 0.98 2.99 3.768(5) 137.1 yes
C33 H33A Cl33 2_655 0.98 2.89 3.597(5) 129.8 yes
C50 H50A O23 4_566 0.95 2.56 3.355(5) 141.5 yes
C49 H49A N2 4_566 0.95 2.71 3.540(6) 146.0 yes
C49 H49A Cl21 4_566 0.95 2.99 3.795(5) 143.3 yes
C17 H17A O33 2_645 0.95 2.88 3.383(6) 114.3 yes
C17 H17A N3 2_645 0.95 2.68 3.424(6) 135.8 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O31 P3 O33 C33 . . . . 61.0(3) ?
O34 P3 O33 C33 . . . . -58.3(3) ?
N3 P3 O33 C33 . . . . -169.4(3) ?
O31 P3 O34 C34 . . . . 3.1(5) ?
O33 P3 O34 C34 . . . . 124.1(4) ?
N3 P3 O34 C34 . . . . -128.2(4) ?
Lu1 O32 C31 N3 . . . . 31.3(6) ?
Lu1 O32 C31 C32 . . . . -146.0(3) ?
O33 P3 O31 Lu1 . . . . 137.0(2) ?
O34 P3 O31 Lu1 . . . . -108.3(2) ?
N3 P3 O31 Lu1 . . . . 16.5(3) ?
Lu1 O22 C21 N2 . . . . -17.2(7) ?
Lu1 O22 C21 C22 . . . . 160.1(3) ?
P2 N2 C21 O22 . . . . -6.7(7) ?
P2 N2 C21 C22 . . . . 176.0(3) ?
C20 C15 C16 C17 . . . . -1.9(7) ?
P5 C15 C16 C17 . . . . 175.4(4) ?
C18 C19 C20 C15 . . . . 1.1(9) ?
C16 C15 C20 C19 . . . . 0.8(8) ?
P5 C15 C20 C19 . . . . -176.6(4) ?
C37 C38 C39 C40 . . . . -1.2(8) ?
C35 C40 C39 C38 . . . . -1.0(7) ?
O32 C31 C32 Cl32 . . . . -150.1(3) ?
N3 C31 C32 Cl32 . . . . 32.1(5) ?
O32 C31 C32 Cl33 . . . . -28.8(4) ?
N3 C31 C32 Cl33 . . . . 153.5(3) ?
O32 C31 C32 Cl31 . . . . 90.6(4) ?
N3 C31 C32 Cl31 . . . . -87.2(4) ?
O32 C31 N3 P3 . . . . 1.4(6) ?
C32 C31 N3 P3 . . . . 178.7(3) ?
O31 P3 N3 C31 . . . . -24.1(4) ?
O33 P3 N3 C31 . . . . -149.7(3) ?
O34 P3 N3 C31 . . . . 102.3(3) ?
Lu1 O42 C41 N4 . . . . 8.0(7) ?
Lu1 O42 C41 C42 . . . . -168.3(2) ?
Lu1 O41 P4 O43 . . . . -120.8(2) ?
Lu1 O41 P4 O44 . . . . 122.4(2) ?
Lu1 O41 P4 N4 . . . . 0.6(3) ?
C44 O44 P4 O41 . . . . 20.0(5) ?
C44 O44 P4 O43 . . . . -101.1(4) ?
C44 O44 P4 N4 . . . . 150.4(4) ?
Lu1 O21 P2 O24 . . . . 135.4(2) ?
Lu1 O21 P2 O23 . . . . -113.7(2) ?
Lu1 O21 P2 N2 . . . . 10.7(3) ?
C24 O24 P2 O21 . . . . -179.8(4) ?
C24 O24 P2 O23 . . . . 62.3(4) ?
C24 O24 P2 N2 . . . . -49.8(4) ?
C23 O23 P2 O21 . . . . 64.1(3) ?
C23 O23 P2 O24 . . . . 179.3(3) ?
C23 O23 P2 N2 . . . . -66.7(3) ?
C21 N2 P2 O21 . . . . 10.3(4) ?
C21 N2 P2 O24 . . . . -114.0(3) ?
C21 N2 P2 O23 . . . . 137.3(3) ?
Lu1 O11 P1 O14 . . . . 109.5(2) ?
Lu1 O11 P1 O13 . . . . -137.5(2) ?
Lu1 O11 P1 N1 . . . . -17.4(3) ?
C14 O14 P1 O11 . . . . -50.8(3) ?
C14 O14 P1 O13 . . . . -170.8(3) ?
C14 O14 P1 N1 . . . . 81.0(3) ?
C13 O13 P1 O11 . . . . -42.9(4) ?
C13 O13 P1 O14 . . . . 75.5(4) ?
C13 O13 P1 N1 . . . . -171.4(4) ?
C16 C15 P5 C45 . . . . -5.9(4) ?
C20 C15 P5 C45 . . . . 171.5(4) ?
C16 C15 P5 C25 . . . . 112.9(4) ?
C20 C15 P5 C25 . . . . -69.8(4) ?
C16 C15 P5 C35 . . . . -126.0(4) ?
C20 C15 P5 C35 . . . . 51.4(4) ?
C15 C16 C17 C18 . . . . 1.2(8) ?
O41 P4 O43 C43B . . . . -19(3) ?
O44 P4 O43 C43B . . . . 101(3) ?
N4 P4 O43 C43B . . . . -150(3) ?
O41 P4 O43 C43A . . . . -56.0(15) ?
O44 P4 O43 C43A . . . . 63.6(15) ?
N4 P4 O43 C43A . . . . 173.3(14) ?
C16 C17 C18 C19 . . . . 0.7(10) ?
C20 C19 C18 C17 . . . . -1.9(10) ?
O22 C21 C22 Cl23 . . . . 21.9(5) ?
N2 C21 C22 Cl23 . . . . -160.4(3) ?
O22 C21 C22 Cl22 . . . . 145.0(3) ?
N2 C21 C22 Cl22 . . . . -37.2(5) ?
O22 C21 C22 Cl21 . . . . -96.2(4) ?
N2 C21 C22 Cl21 . . . . 81.5(4) ?
C39 C38 C37 C36 . . . . 1.6(7) ?
O42 C41 C42 Cl3A . . . . -46.1(3) ?
N4 C41 C42 Cl3A . . . . 136.8(3) ?
O42 C41 C42 Cl1B . . . . 112.4(9) ?
N4 C41 C42 Cl1B . . . . -64.6(9) ?
O42 C41 C42 Cl3B . . . . -20.9(7) ?
N4 C41 C42 Cl3B . . . . 162.0(7) ?
O42 C41 C42 Cl2B . . . . -127.1(6) ?
N4 C41 C42 Cl2B . . . . 55.9(6) ?
O42 C41 C42 Cl1A . . . . 72.4(3) ?
N4 C41 C42 Cl1A . . . . -104.6(3) ?
O42 C41 C42 Cl2A . . . . -168.8(3) ?
N4 C41 C42 Cl2A . . . . 14.2(4) ?
C39 C40 C35 C36 . . . . 2.9(7) ?
C39 C40 C35 P5 . . . . 179.2(4) ?
C45 P5 C35 C40 . . . . 114.3(4) ?
C25 P5 C35 C40 . . . . -5.9(4) ?
C15 P5 C35 C40 . . . . -126.4(4) ?
C45 P5 C35 C36 . . . . -69.2(4) ?
C25 P5 C35 C36 . . . . 170.5(3) ?
C15 P5 C35 C36 . . . . 50.1(4) ?
Lu1 O12 C11 N1 . . . . -3.7(7) ?
Lu1 O12 C11 C12 . . . . 175.0(3) ?
Cl11 C12 C11 O12 . . . . 171.8(3) ?
Cl12 C12 C11 O12 . . . . 49.2(4) ?
Cl13 C12 C11 O12 . . . . -67.6(4) ?
Cl11 C12 C11 N1 . . . . -9.2(5) ?
Cl12 C12 C11 N1 . . . . -131.8(3) ?
Cl13 C12 C11 N1 . . . . 111.4(4) ?
O12 C11 N1 P1 . . . . 7.2(7) ?
C12 C11 N1 P1 . . . . -171.6(3) ?
O11 P1 N1 C11 . . . . 3.1(4) ?
O14 P1 N1 C11 . . . . -124.5(4) ?
O13 P1 N1 C11 . . . . 128.2(4) ?
O42 C41 N4 P4 . . . . -0.9(7) ?
C42 C41 N4 P4 . . . . 175.4(2) ?
O41 P4 N4 C41 . . . . -3.3(4) ?
O43 P4 N4 C41 . . . . 122.5(3) ?
O44 P4 N4 C41 . . . . -127.6(3) ?
C28 C27 C26 C25 . . . . -2.7(8) ?
C38 C37 C36 C35 . . . . 0.2(7) ?
C40 C35 C36 C37 . . . . -2.5(7) ?
P5 C35 C36 C37 . . . . -179.0(3) ?
C25 P5 C45 C50 . . . . -41.1(4) ?
C15 P5 C45 C50 . . . . 79.3(4) ?
C35 P5 C45 C50 . . . . -163.6(4) ?
C25 P5 C45 C46 . . . . 142.4(4) ?
C15 P5 C45 C46 . . . . -97.2(4) ?
C35 P5 C45 C46 . . . . 19.8(4) ?
C27 C26 C25 C30 . . . . 0.4(7) ?
C27 C26 C25 P5 . . . . -177.6(4) ?
C45 P5 C25 C30 . . . . -60.7(4) ?
C15 P5 C25 C30 . . . . 179.3(3) ?
C35 P5 C25 C30 . . . . 61.5(4) ?
C45 P5 C25 C26 . . . . 117.4(4) ?
C15 P5 C25 C26 . . . . -2.6(4) ?
C35 P5 C25 C26 . . . . -120.4(4) ?
C48 C47 C46 C45 . . . . 0.1(7) ?
C50 C45 C46 C47 . . . . 2.4(7) ?
P5 C45 C46 C47 . . . . 178.8(3) ?
C26 C25 C30 C29 . . . . 2.2(7) ?
P5 C25 C30 C29 . . . . -179.7(4) ?
C26 C27 C28 C29 . . . . 2.3(8) ?
C46 C47 C48 C49 . . . . -3.5(8) ?
C25 C30 C29 C28 . . . . -2.6(7) ?
C27 C28 C29 C30 . . . . 0.3(8) ?
C46 C45 C50 C49 . . . . -1.5(8) ?
P5 C45 C50 C49 . . . . -178.2(4) ?
C47 C48 C49 C50 . . . . 4.4(9) ?
C45 C50 C49 C48 . . . . -1.9(9) ?
