#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/36/2203658.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_2203658
loop_
_publ_author_name
'Feazell, Rodney P.'
'Gary, John Brannon'
'Kautz, Jason A.'
'Klausmeyer, Kevin K.'
'Wong, Ching Wah'
'Zancanella, Manuel'
_publ_section_title
;
 Triisothiocyanatotetrakis(triphenylphosphine oxide)neodymium(III)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m532
_journal_page_last               m534
_journal_paper_doi               10.1107/S1600536804006701
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Nd (N C S)3 (C18 H15 O1 P1)4]'
_chemical_formula_moiety         'C75 H60 N3 Nd O4 P4 S3'
_chemical_formula_sum            'C75 H60 N3 Nd O4 P4 S3'
_chemical_formula_weight         1431.56
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.660(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1276(6)
_cell_length_b                   23.4257(10)
_cell_length_c                   22.4129(10)
_cell_measurement_reflns_used    8594
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.81
_cell_measurement_theta_min      2.93
_cell_volume                     6724.9(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001) '
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 APEX CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            172262
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.8266
_exptl_absorpt_correction_T_min  0.7692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          .259
_exptl_crystal_size_mid          .250
_exptl_crystal_size_min          .188
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         20530
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0319P)²+2.6415P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                17010
_reflns_number_total             20530
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su6089.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2203658
_cod_database_fobs_code          2203658
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Nd 0.284487(6) 0.753901(3) 0.122032(3) 0.01065(2) Uani d . 1 . . Nd
N1 0.43616(11) 0.80841(6) 0.09777(7) 0.0233(3) Uani d . 1 A . N
N3 0.15381(11) 0.76455(6) 0.18823(6) 0.0216(3) Uani d . 1 A . N
O1 0.39345(8) 0.78094(5) 0.21555(5) 0.0189(2) Uani d . 1 A . O
O2 0.32530(8) 0.66320(4) 0.16866(5) 0.0159(2) Uani d . 1 A . O
O3 0.12656(8) 0.70817(4) 0.06848(5) 0.0180(2) Uani d . 1 A . O
O4 0.21008(8) 0.84124(4) 0.08098(5) 0.0180(2) Uani d . 1 A . O
P1 0.42819(3) 0.809856(16) 0.276281(17) 0.01408(7) Uani d . 1 . . P
P2 0.39711(3) 0.612616(15) 0.182973(18) 0.01420(7) Uani d . 1 . . P
P3 0.02873(3) 0.673890(15) 0.048785(18) 0.01423(7) Uani d . 1 . . P
P4 0.14492(3) 0.892647(15) 0.057786(17) 0.01293(7) Uani d . 1 . . P
S1 0.58051(3) 0.882767(18) 0.06398(2) 0.02781(10) Uani d . 1 . . S
S3 -0.00699(4) 0.76250(2) 0.25226(2) 0.03021(10) Uani d . 1 . . S
N2 0.33989(11) 0.70148(6) 0.03876(6) 0.0234(3) Uani d PD 0.884(2) A 1 N
C74 0.40004(18) 0.67796(11) 0.01545(14) 0.0221(6) Uani d PD 0.884(2) A 1 C
S2 0.48519(8) 0.64431(3) -0.01458(3) 0.0391(2) Uani d PD 0.884(2) A 1 S
N2A 0.33989(11) 0.70148(6) 0.03876(6) 0.0234(3) Uani d PD 0.116(2) A 2 N
C74A 0.3738(19) 0.6709(10) 0.0119(13) 0.0221(6) Uani d PD 0.116(2) A 2 C
S2A 0.4273(6) 0.6296(2) -0.0270(2) 0.0391(2) Uani d PD 0.116(2) A 2 S
C1 0.39617(12) 0.76917(6) 0.33714(7) 0.0174(3) Uani d . 1 A . C
C2 0.47112(14) 0.74127(8) 0.38106(9) 0.0273(4) Uani d . 1 . . C
H2 0.5414 0.7445 0.3803 0.033 Uiso calc R 1 . . H
C3 0.44106(16) 0.70876(8) 0.42599(9) 0.0328(4) Uani d . 1 . . C
H3 0.4915 0.6903 0.4552 0.039 Uiso calc R 1 . . H
C4 0.33771(15) 0.70360(7) 0.42765(8) 0.0280(4) Uani d . 1 . . C
H4 0.3184 0.6822 0.4583 0.034 Uiso calc R 1 . . H
C5 0.26172(15) 0.73037(8) 0.38352(8) 0.0258(3) Uani d . 1 . . C
H5 0.1915 0.7263 0.3842 0.031 Uiso calc R 1 . . H
C6 0.29098(13) 0.76311(7) 0.33858(8) 0.0216(3) Uani d . 1 . . C
H6 0.2402 0.7812 0.3092 0.026 Uiso calc R 1 . . H
C7 0.56578(11) 0.82457(6) 0.29132(7) 0.0168(3) Uani d . 1 A . C
C8 0.61258(13) 0.85912(7) 0.34076(8) 0.0220(3) Uani d . 1 . . C
H8 0.5741 0.8716 0.3685 0.026 Uiso calc R 1 . . H
C9 0.71661(13) 0.87461(8) 0.34811(8) 0.0277(4) Uani d . 1 . . C
H9 0.7478 0.8978 0.3807 0.033 Uiso calc R 1 . . H
C10 0.77418(13) 0.85564(8) 0.30710(9) 0.0288(4) Uani d . 1 . . C
H10 0.8440 0.8660 0.3123 0.035 Uiso calc R 1 . . H
C11 0.72808(14) 0.82128(8) 0.25838(9) 0.0300(4) Uani d . 1 . . C
H11 0.7672 0.8084 0.2311 0.036 Uiso calc R 1 . . H
C12 0.62357(13) 0.80591(7) 0.25003(8) 0.0239(3) Uani d . 1 . . C
H12 0.5925 0.7832 0.2170 0.029 Uiso calc R 1 . . H
C13 0.36975(11) 0.87954(6) 0.27561(7) 0.0161(3) Uani d . 1 A . C
C14 0.33277(13) 0.90147(7) 0.32440(8) 0.0221(3) Uani d . 1 . . C
H14 0.3338 0.8791 0.3588 0.027 Uiso calc R 1 . . H
C15 0.29415(14) 0.95700(7) 0.32166(9) 0.0276(4) Uani d . 1 . . C
H15 0.2679 0.9714 0.3539 0.033 Uiso calc R 1 . . H
C16 0.29476(13) 0.99094(7) 0.27090(8) 0.0242(3) Uani d . 1 . . C
H16 0.2691 1.0280 0.2693 0.029 Uiso calc R 1 . . H
C17 0.33357(13) 0.96958(7) 0.22254(8) 0.0229(3) Uani d . 1 . . C
H17 0.3350 0.9926 0.1889 0.028 Uiso calc R 1 . . H
C18 0.37024(13) 0.91387(7) 0.22445(7) 0.0210(3) Uani d . 1 . . C
H18 0.3951 0.8993 0.1918 0.025 Uiso calc R 1 . . H
C19 0.37036(12) 0.57394(6) 0.24701(7) 0.0171(3) Uani d . 1 A . C
C20 0.38962(13) 0.51533(7) 0.25425(8) 0.0236(3) Uani d . 1 . . C
H20 0.4129 0.4950 0.2242 0.028 Uiso calc R 1 . . H
C21 0.37399(15) 0.48754(7) 0.30612(9) 0.0284(4) Uani d . 1 . . C
H21 0.3871 0.4486 0.3110 0.034 Uiso calc R 1 . . H
C22 0.33883(14) 0.51792(8) 0.35052(8) 0.0281(4) Uani d . 1 . . C
H22 0.3293 0.4994 0.3856 0.034 Uiso calc R 1 . . H
C23 0.31758(15) 0.57575(8) 0.34327(8) 0.0295(4) Uani d . 1 . . C
H23 0.2925 0.5956 0.3730 0.035 Uiso calc R 1 . . H
C24 0.33366(14) 0.60402(7) 0.29172(8) 0.0245(3) Uani d . 1 . . C
H24 0.3200 0.6429 0.2870 0.029 Uiso calc R 1 . . H
C25 0.53233(12) 0.63346(6) 0.20274(7) 0.0177(3) Uani d . 1 A . C
C26 0.59058(14) 0.63146(7) 0.26262(8) 0.0248(3) Uani d . 1 . . C
H26 0.5609 0.6173 0.2936 0.030 Uiso calc R 1 . . H
C27 0.69342(15) 0.65077(8) 0.27597(9) 0.0323(4) Uani d . 1 . . C
H27 0.7324 0.6492 0.3159 0.039 Uiso calc R 1 . . H
C28 0.73775(14) 0.67228(7) 0.23021(10) 0.0313(4) Uani d . 1 . . C
H28 0.8064 0.6852 0.2394 0.038 Uiso calc R 1 . . H
C29 0.68018(14) 0.67461(8) 0.17077(9) 0.0316(4) Uani d . 1 . . C
H29 0.7101 0.6892 0.1400 0.038 Uiso calc R 1 . . H
C30 0.57793(13) 0.65526(8) 0.15683(8) 0.0265(4) Uani d . 1 . . C
H30 0.5396 0.6568 0.1167 0.032 Uiso calc R 1 . . H
C31 0.38066(12) 0.56460(6) 0.11916(7) 0.0176(3) Uani d . 1 A . C
C32 0.45889(14) 0.52602(7) 0.11326(8) 0.0245(3) Uani d . 1 . . C
H32 0.5221 0.5261 0.1418 0.029 Uiso calc R 1 . . H
C33 0.44260(16) 0.48772(7) 0.06509(8) 0.0297(4) Uani d . 1 . . C
H33 0.4946 0.4619 0.0614 0.036 Uiso calc R 1 . . H
C34 0.34874(16) 0.48793(7) 0.02233(9) 0.0314(4) Uani d . 1 . . C
H34 0.3378 0.4620 -0.0099 0.038 Uiso calc R 1 . . H
C35 0.27124(15) 0.52649(8) 0.02720(8) 0.0296(4) Uani d . 1 . . C
H35 0.2086 0.5268 -0.0018 0.036 Uiso calc R 1 . . H
C36 0.28738(13) 0.56493(7) 0.07585(8) 0.0228(3) Uani d . 1 . . C
H36 0.2354 0.5909 0.0793 0.027 Uiso calc R 1 . . H
C37 0.03751(12) 0.62904(6) -0.01510(7) 0.0168(3) Uani d . 1 A . C
C38 -0.02022(13) 0.57880(7) -0.02908(8) 0.0228(3) Uani d . 1 . . C
H38 -0.0610 0.5654 -0.0029 0.027 Uiso calc R 1 . . H
C39 -0.01659(15) 0.54880(7) -0.08209(8) 0.0274(4) Uani d . 1 . . C
H39 -0.0543 0.5151 -0.0913 0.033 Uiso calc R 1 . . H
C40 0.04327(15) 0.56925(7) -0.12120(8) 0.0280(4) Uani d . 1 . . C
H40 0.0450 0.5494 -0.1569 0.034 Uiso calc R 1 . . H
C41 0.10063(15) 0.61898(8) -0.10747(8) 0.0301(4) Uani d . 1 . . C
H41 0.1402 0.6325 -0.1342 0.036 Uiso calc R 1 . . H
C42 0.09928(13) 0.64854(7) -0.05426(8) 0.0231(3) Uani d . 1 . . C
H42 0.1394 0.6813 -0.0446 0.028 Uiso calc R 1 . . H
C43 -0.08512(12) 0.71722(6) 0.02359(7) 0.0181(3) Uani d . 1 A . C
C44 -0.13912(13) 0.71829(7) -0.03740(8) 0.0242(3) Uani d . 1 . . C
H44 -0.1169 0.6956 -0.0662 0.029 Uiso calc R 1 . . H
C45 -0.22625(15) 0.75333(8) -0.05524(10) 0.0333(4) Uani d . 1 . . C
H45 -0.2617 0.7546 -0.0960 0.040 Uiso calc R 1 . . H
C46 -0.25970(15) 0.78611(8) -0.01198(10) 0.0367(5) Uani d . 1 . . C
H46 -0.3185 0.8091 -0.0238 0.044 Uiso calc R 1 . . H
C47 -0.20671(14) 0.78525(7) 0.04878(10) 0.0306(4) Uani d . 1 . . C
H47 -0.2302 0.8075 0.0774 0.037 Uiso calc R 1 . . H
C48 -0.11888(14) 0.75132(6) 0.06704(9) 0.0236(3) Uani d . 1 . . C
H48 -0.0827 0.7511 0.1077 0.028 Uiso calc R 1 . . H
C49 -0.00030(12) 0.63013(6) 0.10879(7) 0.0171(3) Uani d . 1 A . C
C50 0.07872(13) 0.61559(7) 0.15891(7) 0.0206(3) Uani d . 1 . . C
H50 0.1463 0.6289 0.1616 0.025 Uiso calc R 1 . . H
C51 0.05614(14) 0.58098(7) 0.20494(8) 0.0255(3) Uani d . 1 . . C
H51 0.1090 0.5707 0.2380 0.031 Uiso calc R 1 . . H
C52 -0.04470(15) 0.56196(7) 0.20150(8) 0.0263(4) Uani d . 1 . . C
H52 -0.0595 0.5390 0.2324 0.032 Uiso calc R 1 . . H
C53 -0.12386(14) 0.57700(7) 0.15201(8) 0.0260(4) Uani d . 1 . . C
H53 -0.1916 0.5642 0.1499 0.031 Uiso calc R 1 . . H
C54 -0.10208(13) 0.61099(7) 0.10578(8) 0.0220(3) Uani d . 1 . . C
H54 -0.1552 0.6211 0.0727 0.026 Uiso calc R 1 . . H
C55 0.08684(11) 0.88514(6) -0.02226(7) 0.0153(3) Uani d . 1 A . C
C56 0.03766(14) 0.83355(7) -0.04283(8) 0.0244(3) Uani d . 1 . . C
H56 0.0331 0.8047 -0.0151 0.029 Uiso calc R 1 . . H
C57 -0.00430(14) 0.82559(7) -0.10459(8) 0.0274(4) Uani d . 1 . . C
H57 -0.0367 0.7912 -0.1182 0.033 Uiso calc R 1 . . H
C58 0.00170(14) 0.86844(7) -0.14619(8) 0.0247(3) Uani d . 1 . . C
H58 -0.0260 0.8627 -0.1876 0.030 Uiso calc R 1 . . H
C59 0.04902(14) 0.92001(7) -0.12606(8) 0.0256(3) Uani d . 1 . . C
H59 0.0521 0.9491 -0.1539 0.031 Uiso calc R 1 . . H
C60 0.09186(13) 0.92817(7) -0.06420(7) 0.0206(3) Uani d . 1 . . C
H60 0.1241 0.9626 -0.0508 0.025 Uiso calc R 1 . . H
C61 0.04332(12) 0.90362(6) 0.09835(7) 0.0155(3) Uani d . 1 A . C
C62 -0.05934(12) 0.91457(6) 0.06838(8) 0.0205(3) Uani d . 1 . . C
H62 -0.0769 0.9163 0.0259 0.025 Uiso calc R 1 . . H
C63 -0.13575(13) 0.92292(7) 0.10166(9) 0.0277(4) Uani d . 1 . . C
H63 -0.2042 0.9305 0.0815 0.033 Uiso calc R 1 . . H
C64 -0.11018(15) 0.92002(7) 0.16460(9) 0.0316(4) Uani d . 1 . . C
H64 -0.1615 0.9255 0.1868 0.038 Uiso calc R 1 . . H
C65 -0.00792(16) 0.90896(8) 0.19497(9) 0.0324(4) Uani d . 1 . . C
H65 0.0089 0.9069 0.2374 0.039 Uiso calc R 1 . . H
C66 0.06892(14) 0.90099(7) 0.16221(8) 0.0242(3) Uani d . 1 . . C
H66 0.1374 0.8939 0.1826 0.029 Uiso calc R 1 . . H
C67 0.22135(11) 0.95683(6) 0.06497(7) 0.0147(3) Uani d . 1 A . C
C68 0.32378(13) 0.95385(7) 0.05655(7) 0.0206(3) Uani d . 1 . . C
H68 0.3523 0.9188 0.0494 0.025 Uiso calc R 1 . . H
C69 0.38247(14) 1.00326(7) 0.05896(8) 0.0261(4) Uani d . 1 . . C
H69 0.4506 1.0013 0.0535 0.031 Uiso calc R 1 . . H
C70 0.34042(14) 1.05571(7) 0.06941(8) 0.0261(4) Uani d . 1 . . C
H70 0.3804 1.0887 0.0708 0.031 Uiso calc R 1 . . H
C71 0.23919(14) 1.05910(7) 0.07774(8) 0.0234(3) Uani d . 1 . . C
H71 0.2110 1.0943 0.0845 0.028 Uiso calc R 1 . . H
C72 0.17945(12) 1.00961(6) 0.07598(7) 0.0184(3) Uani d . 1 . . C
H72 0.1118 1.0118 0.0821 0.022 Uiso calc R 1 . . H
C73 0.49745(12) 0.83872(6) 0.08426(7) 0.0177(3) Uani d . 1 . . C
C75 0.08644(12) 0.76321(7) 0.21453(7) 0.0192(3) Uani d . 1 . . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 Nd O4 103.45(4) y
O1 Nd O2 79.30(4) y
O4 Nd O2 168.13(4) y
O1 Nd O3 148.61(4) y
O4 Nd O3 87.36(4) y
O2 Nd O3 84.72(4) y
O1 Nd N2 125.77(4) y
O4 Nd N2 107.50(4) y
O2 Nd N2 79.20(4) y
O3 Nd N2 76.49(4) y
O1 Nd N3 78.91(4) y
O4 Nd N3 82.34(4) y
O2 Nd N3 86.93(4) y
O3 Nd N3 73.38(4) y
N2 Nd N3 147.80(5) y
O1 Nd N1 72.61(4) y
O4 Nd N1 75.91(4) y
O2 Nd N1 115.77(4) y
O3 Nd N1 138.75(4) y
N2 Nd N1 73.27(5) y
N3 Nd N1 138.57(5) y
P1 O1 Nd 159.36(7) y
P2 O2 Nd 150.26(6) y
P3 O3 Nd 167.22(7) y
P4 O4 Nd 169.53(7) y
O1 P1 C1 112.10(7) ?
O1 P1 C7 110.50(7) ?
C1 P1 C7 110.73(7) ?
O1 P1 C13 110.95(7) ?
C1 P1 C13 108.57(7) ?
C7 P1 C13 103.67(7) ?
O2 P2 C31 111.31(7) ?
O2 P2 C19 110.16(7) ?
C31 P2 C19 108.07(7) ?
O2 P2 C25 112.14(6) ?
C31 P2 C25 107.82(7) ?
C19 P2 C25 107.17(7) ?
O3 P3 C43 113.04(7) ?
O3 P3 C49 113.22(7) ?
C43 P3 C49 105.06(7) ?
O3 P3 C37 110.33(7) ?
C43 P3 C37 105.92(7) ?
C49 P3 C37 108.87(7) ?
O4 P4 C61 111.75(7) ?
O4 P4 C67 112.07(7) ?
C61 P4 C67 107.35(7) ?
O4 P4 C55 110.59(7) ?
C61 P4 C55 108.71(7) ?
C67 P4 C55 106.14(7) ?
C74 N2 Nd 154.93(17) y
C73 N1 Nd 171.79(13) y
C75 N3 Nd 170.74(13) y
N2 C74 S2 178.0(3) y
N1 C73 S1 178.05(16) y
N3 C75 S3 178.80(16) y
C2 C1 C6 119.03(15) ?
C2 C1 P1 122.79(13) ?
C6 C1 P1 118.10(12) ?
C3 C2 C1 120.09(17) ?
C3 C2 H2 120.0 ?
C1 C2 H2 120.0 ?
C4 C3 C2 120.60(17) ?
C4 C3 H3 119.7 ?
C2 C3 H3 119.7 ?
C3 C4 C5 120.06(16) ?
C3 C4 H4 120.0 ?
C5 C4 H4 120.0 ?
C6 C5 C4 119.78(17) ?
C6 C5 H5 120.1 ?
C4 C5 H5 120.1 ?
C5 C6 C1 120.43(16) ?
C5 C6 H6 119.8 ?
C1 C6 H6 119.8 ?
C12 C7 C8 119.99(15) ?
C12 C7 P1 119.21(12) ?
C8 C7 P1 120.52(12) ?
C9 C8 C7 119.64(16) ?
C9 C8 H8 120.2 ?
C7 C8 H8 120.2 ?
C10 C9 C8 120.22(16) ?
C10 C9 H9 119.9 ?
C8 C9 H9 119.9 ?
C11 C10 C9 120.15(16) ?
C11 C10 H10 119.9 ?
C9 C10 H10 119.9 ?
C10 C11 C12 120.29(17) ?
C10 C11 H11 119.9 ?
C12 C11 H11 119.9 ?
C7 C12 C11 119.70(16) ?
C7 C12 H12 120.1 ?
C11 C12 H12 120.1 ?
C14 C13 C18 119.81(14) ?
C14 C13 P1 123.38(12) ?
C18 C13 P1 116.63(12) ?
C13 C14 C15 119.84(16) ?
C13 C14 H14 120.1 ?
C15 C14 H14 120.1 ?
C16 C15 C14 120.20(16) ?
C16 C15 H15 119.9 ?
C14 C15 H15 119.9 ?
C17 C16 C15 120.15(15) ?
C17 C16 H16 119.9 ?
C15 C16 H16 119.9 ?
C16 C17 C18 119.92(15) ?
C16 C17 H17 120.0 ?
C18 C17 H17 120.0 ?
C17 C18 C13 120.05(15) ?
C17 C18 H18 120.0 ?
C13 C18 H18 120.0 ?
C24 C19 C20 119.66(14) ?
C24 C19 P2 118.57(11) ?
C20 C19 P2 121.72(12) ?
C21 C20 C19 120.12(16) ?
C21 C20 H20 119.9 ?
C19 C20 H20 119.9 ?
C22 C21 C20 119.74(15) ?
C22 C21 H21 120.1 ?
C20 C21 H21 120.1 ?
C21 C22 C23 120.61(16) ?
C21 C22 H22 119.7 ?
C23 C22 H22 119.7 ?
C22 C23 C24 120.07(17) ?
C22 C23 H23 120.0 ?
C24 C23 H23 120.0 ?
C23 C24 C19 119.79(15) ?
C23 C24 H24 120.1 ?
C19 C24 H24 120.1 ?
C26 C25 C30 119.30(15) ?
C26 C25 P2 122.12(13) ?
C30 C25 P2 118.48(12) ?
C25 C26 C27 119.86(17) ?
C25 C26 H26 120.1 ?
C27 C26 H26 120.1 ?
C28 C27 C26 120.36(17) ?
C28 C27 H27 119.8 ?
C26 C27 H27 119.8 ?
C29 C28 C27 120.02(17) ?
C29 C28 H28 120.0 ?
C27 C28 H28 120.0 ?
C28 C29 C30 120.18(18) ?
C28 C29 H29 119.9 ?
C30 C29 H29 119.9 ?
C29 C30 C25 120.27(17) ?
C29 C30 H30 119.9 ?
C25 C30 H30 119.9 ?
C36 C31 C32 119.53(15) ?
C36 C31 P2 119.21(12) ?
C32 C31 P2 121.24(13) ?
C33 C32 C31 120.16(17) ?
C33 C32 H32 119.9 ?
C31 C32 H32 119.9 ?
C32 C33 C34 119.96(16) ?
C32 C33 H33 120.0 ?
C34 C33 H33 120.0 ?
C35 C34 C33 120.40(16) ?
C35 C34 H34 119.8 ?
C33 C34 H34 119.8 ?
C34 C35 C36 119.70(17) ?
C34 C35 H35 120.2 ?
C36 C35 H35 120.2 ?
C31 C36 C35 120.24(16) ?
C31 C36 H36 119.9 ?
C35 C36 H36 119.9 ?
C42 C37 C38 119.73(15) ?
C42 C37 P3 117.15(11) ?
C38 C37 P3 122.94(12) ?
C39 C38 C37 119.91(16) ?
C39 C38 H38 120.0 ?
C37 C38 H38 120.0 ?
C40 C39 C38 119.79(16) ?
C40 C39 H39 120.1 ?
C38 C39 H39 120.1 ?
C39 C40 C41 120.45(16) ?
C39 C40 H40 119.8 ?
C41 C40 H40 119.8 ?
C42 C41 C40 120.26(17) ?
C42 C41 H41 119.9 ?
C40 C41 H41 119.9 ?
C41 C42 C37 119.83(16) ?
C41 C42 H42 120.1 ?
C37 C42 H42 120.1 ?
C44 C43 C48 119.97(15) ?
C44 C43 P3 121.89(12) ?
C48 C43 P3 118.14(13) ?
C45 C44 C43 120.04(17) ?
C45 C44 H44 120.0 ?
C43 C44 H44 120.0 ?
C46 C45 C44 119.55(19) ?
C46 C45 H45 120.2 ?
C44 C45 H45 120.2 ?
C45 C46 C47 120.85(17) ?
C45 C46 H46 119.6 ?
C47 C46 H46 119.6 ?
C46 C47 C48 120.26(17) ?
C46 C47 H47 119.9 ?
C48 C47 H47 119.9 ?
C47 C48 C43 119.33(17) ?
C47 C48 H48 120.3 ?
C43 C48 H48 120.3 ?
C50 C49 C54 119.69(14) ?
C50 C49 P3 120.01(12) ?
C54 C49 P3 120.29(12) ?
C51 C50 C49 119.82(15) ?
C51 C50 H50 120.1 ?
C49 C50 H50 120.1 ?
C52 C51 C50 120.15(16) ?
C52 C51 H51 119.9 ?
C50 C51 H51 119.9 ?
C51 C52 C53 120.16(16) ?
C51 C52 H52 119.9 ?
C53 C52 H52 119.9 ?
C54 C53 C52 120.14(16) ?
C54 C53 H53 119.9 ?
C52 C53 H53 119.9 ?
C53 C54 C49 120.03(16) ?
C53 C54 H54 120.0 ?
C49 C54 H54 120.0 ?
C60 C55 C56 119.35(14) ?
C60 C55 P4 122.11(12) ?
C56 C55 P4 118.51(12) ?
C57 C56 C55 119.93(15) ?
C57 C56 H56 120.0 ?
C55 C56 H56 120.0 ?
C58 C57 C56 120.44(16) ?
C58 C57 H57 119.8 ?
C56 C57 H57 119.8 ?
C57 C58 C59 119.99(16) ?
C57 C58 H58 120.0 ?
C59 C58 H58 120.0 ?
C58 C59 C60 119.89(15) ?
C58 C59 H59 120.1 ?
C60 C59 H59 120.1 ?
C55 C60 C59 120.40(15) ?
C55 C60 H60 119.8 ?
C59 C60 H60 119.8 ?
C62 C61 C66 119.50(15) ?
C62 C61 P4 122.14(12) ?
C66 C61 P4 118.36(12) ?
C63 C62 C61 120.25(16) ?
C63 C62 H62 119.9 ?
C61 C62 H62 119.9 ?
C64 C63 C62 120.01(17) ?
C64 C63 H63 120.0 ?
C62 C63 H63 120.0 ?
C63 C64 C65 120.18(16) ?
C63 C64 H64 119.9 ?
C65 C64 H64 119.9 ?
C66 C65 C64 120.23(17) ?
C66 C65 H65 119.9 ?
C64 C65 H65 119.9 ?
C65 C66 C61 119.83(16) ?
C65 C66 H66 120.1 ?
C61 C66 H66 120.1 ?
C72 C67 C68 119.67(14) ?
C72 C67 P4 121.55(12) ?
C68 C67 P4 118.72(11) ?
C69 C68 C67 119.71(15) ?
C69 C68 H68 120.1 ?
C67 C68 H68 120.1 ?
C68 C69 C70 120.53(16) ?
C68 C69 H69 119.7 ?
C70 C69 H69 119.7 ?
C71 C70 C69 120.19(15) ?
C71 C70 H70 119.9 ?
C69 C70 H70 119.9 ?
C70 C71 C72 119.91(15) ?
C70 C71 H71 120.0 ?
C72 C71 H71 120.0 ?
C71 C72 C67 119.99(15) ?
C71 C72 H72 120.0 ?
C67 C72 H72 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Nd N1 2.5230(14) y
Nd N3 2.5144(14) y
Nd O1 2.3508(11) y
Nd O4 2.3649(10) y
Nd O2 2.3767(10) y
Nd O3 2.4075(10) y
Nd N2 2.4730(14) y
O1 P1 1.4992(11) y
O2 P2 1.5043(10) y
O3 P3 1.4968(11) y
O4 P4 1.5024(10) y
N2 C74 1.175(2) y
C74 S2 1.629(2) y
C74A S2A 1.569(13) y
C1 C2 1.393(2) ?
C1 C6 1.396(2) ?
C1 P1 1.7879(16) ?
C2 C3 1.387(3) ?
C2 H2 0.9300 ?
C3 C4 1.371(3) ?
C3 H3 0.9300 ?
C4 C5 1.391(3) ?
C4 H4 0.9300 ?
C5 C6 1.386(2) ?
C5 H5 0.9300 ?
C6 H6 0.9300 ?
C7 C12 1.389(2) ?
C7 C8 1.401(2) ?
C7 P1 1.7967(15) ?
C8 C9 1.388(2) ?
C8 H8 0.9300 ?
C9 C10 1.385(3) ?
C9 H9 0.9300 ?
C10 C11 1.384(3) ?
C10 H10 0.9300 ?
C11 C12 1.391(2) ?
C11 H11 0.9300 ?
C12 H12 0.9300 ?
C13 C14 1.388(2) ?
C13 C18 1.402(2) ?
C13 P1 1.8024(15) ?
C14 C15 1.393(2) ?
C14 H14 0.9300 ?
C15 C16 1.389(2) ?
C15 H15 0.9300 ?
C16 C17 1.388(2) ?
C16 H16 0.9300 ?
C17 C18 1.388(2) ?
C17 H17 0.9300 ?
C18 H18 0.9300 ?
C19 C24 1.394(2) ?
C19 C20 1.399(2) ?
C19 P2 1.7959(15) ?
C20 C21 1.386(2) ?
C20 H20 0.9300 ?
C21 C22 1.383(3) ?
C21 H21 0.9300 ?
C22 C23 1.385(2) ?
C22 H22 0.9300 ?
C23 C24 1.387(2) ?
C23 H23 0.9300 ?
C24 H24 0.9300 ?
C25 C26 1.392(2) ?
C25 C30 1.396(2) ?
C25 P2 1.8003(16) ?
C26 C27 1.393(2) ?
C26 H26 0.9300 ?
C27 C28 1.381(3) ?
C27 H27 0.9300 ?
C28 C29 1.381(3) ?
C28 H28 0.9300 ?
C29 C30 1.386(2) ?
C29 H29 0.9300 ?
C30 H30 0.9300 ?
C31 C36 1.386(2) ?
C31 C32 1.396(2) ?
C31 P2 1.7951(15) ?
C32 C33 1.384(2) ?
C32 H32 0.9300 ?
C33 C34 1.385(3) ?
C33 H33 0.9300 ?
C34 C35 1.383(3) ?
C34 H34 0.9300 ?
C35 C36 1.394(2) ?
C35 H35 0.9300 ?
C36 H36 0.9300 ?
C37 C42 1.396(2) ?
C37 C38 1.398(2) ?
C37 P3 1.7999(15) ?
C38 C39 1.390(2) ?
C38 H38 0.9300 ?
C39 C40 1.385(3) ?
C39 H39 0.9300 ?
C40 C41 1.385(3) ?
C40 H40 0.9300 ?
C41 C42 1.383(2) ?
C41 H41 0.9300 ?
C42 H42 0.9300 ?
C43 C44 1.395(2) ?
C43 C48 1.404(2) ?
C43 P3 1.7926(15) ?
C44 C45 1.393(2) ?
C44 H44 0.9300 ?
C45 C46 1.382(3) ?
C45 H45 0.9300 ?
C46 C47 1.387(3) ?
C46 H46 0.9300 ?
C47 C48 1.386(2) ?
C47 H47 0.9300 ?
C48 H48 0.9300 ?
C49 C50 1.394(2) ?
C49 C54 1.397(2) ?
C49 P3 1.7971(15) ?
C50 C51 1.394(2) ?
C50 H50 0.9300 ?
C51 C52 1.383(2) ?
C51 H51 0.9300 ?
C52 C53 1.389(3) ?
C52 H52 0.9300 ?
C53 C54 1.385(2) ?
C53 H53 0.9300 ?
C54 H54 0.9300 ?
C55 C60 1.390(2) ?
C55 C56 1.400(2) ?
C55 P4 1.7975(16) ?
C56 C57 1.386(2) ?
C56 H56 0.9300 ?
C57 C58 1.384(2) ?
C57 H57 0.9300 ?
C58 C59 1.388(2) ?
C58 H58 0.9300 ?
C59 C60 1.390(2) ?
C59 H59 0.9300 ?
C60 H60 0.9300 ?
C61 C62 1.392(2) ?
C61 C66 1.398(2) ?
C61 P4 1.7897(15) ?
C62 C63 1.389(2) ?
C62 H62 0.9300 ?
C63 C64 1.378(3) ?
C63 H63 0.9300 ?
C64 C65 1.390(3) ?
C64 H64 0.9300 ?
C65 C66 1.384(2) ?
C65 H65 0.9300 ?
C66 H66 0.9300 ?
C67 C72 1.397(2) ?
C67 C68 1.400(2) ?
C67 P4 1.7952(15) ?
C68 C69 1.385(2) ?
C68 H68 0.9300 ?
C69 C70 1.388(2) ?
C69 H69 0.9300 ?
C70 C71 1.384(3) ?
C70 H70 0.9300 ?
C71 C72 1.395(2) ?
C71 H71 0.9300 ?
C72 H72 0.9300 ?
C73 N1 1.162(2) y
C73 S1 1.6361(16) y
C75 N3 1.166(2) y
C75 S3 1.6353(17) y
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
C33 H33 S2 3_665 0.93 2.74 3.4952(19) 140
C50 H50 O2 . 0.93 2.46 3.385(2) 180
