#------------------------------------------------------------------------------
#$Date: 2023-12-01 05:09:39 +0200 (Fri, 01 Dec 2023) $
#$Revision: 287919 $
#$URL: file:///home/coder/svn-repositories/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{N-[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 et al.,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve 1.5 (Bourhis et al.,  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       'ω 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/[σ²(Fo²)+(0.0411P)²+3.2978P] where P=(Fo²+2Fc²)/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 > 2σ(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.
;
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_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
