#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/37/7103789.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7103789
loop_
_publ_author_name
'Michael Hill'
'Peter B. Hitchcock'
_publ_section_title
;
Bis(phosphinimino)methyl derivatives of Ca, Sr and
Ba: facile access to heavier alkaline earth organometallic chemistry.
;
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/b305430f
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
;
(C86 H86 Ba1 N4 P4) 0.5(C7 H8)
;
_chemical_formula_sum            'C89.5 H90 Ba N4 P4'
_chemical_formula_weight         1482.88
_chemical_name_common
;
[Ba(MesNPPh2CHPPh2NMes)2].1/2(toluene)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-04-02T16:04:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                100.566(1)
_cell_angle_beta                 92.303(1)
_cell_angle_gamma                118.149(1)
_cell_formula_units_Z            2
_cell_length_a                   13.0294(2)
_cell_length_b                   13.3312(2)
_cell_length_c                   25.5773(4)
_cell_measurement_reflns_used    131083
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     3809.47(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            45010
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.8719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1542
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         17111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0320P)²+2.4026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                12563
_reflns_number_total             17111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305430f.txt
_cod_data_source_block           apr203
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C89.5 H90 Ba1 N4 P4'
_cod_database_code               7103789
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba 0.249055(16) 0.021772(16) 0.259950(7) 0.02493(6) Uani 1 1 d . . .
P1 P 0.17851(7) -0.11025(7) 0.37532(3) 0.02240(16) Uani 1 1 d . . .
P2 P 0.44237(6) 0.08177(7) 0.39295(3) 0.02299(16) Uani 1 1 d . . .
P3 P 0.29347(7) 0.00385(7) 0.12185(3) 0.02770(18) Uani 1 1 d . . .
P4 P 0.08048(7) 0.04800(7) 0.14571(3) 0.02733(17) Uani 1 1 d . . .
N1 N 0.1248(2) -0.1540(2) 0.31243(9) 0.0267(5) Uani 1 1 d . . .
N2 N 0.4127(2) 0.1428(2) 0.35035(9) 0.0261(5) Uani 1 1 d . . .
N3 N 0.3533(2) -0.0156(2) 0.17229(9) 0.0308(6) Uani 1 1 d . . .
N4 N 0.1155(2) 0.0961(2) 0.20955(9) 0.0286(6) Uani 1 1 d . . .
C1 C 0.3268(2) -0.0515(3) 0.39387(12) 0.0275(7) Uani 1 1 d . . .
H1 H 0.3487 -0.102 0.407 0.033 Uiso 1 1 calc R . .
C2 C 0.1015(2) -0.2271(2) 0.40998(11) 0.0233(6) Uani 1 1 d . . .
C3 C -0.0202(3) -0.2958(3) 0.39714(12) 0.0314(7) Uani 1 1 d . . .
H3 H -0.0607 -0.2847 0.3689 0.038 Uiso 1 1 calc R . .
C4 C -0.0827(3) -0.3800(3) 0.42500(13) 0.0359(8) Uani 1 1 d . . .
H4 H -0.1657 -0.4265 0.4158 0.043 Uiso 1 1 calc R . .
C5 C -0.0246(3) -0.3967(3) 0.46624(13) 0.0357(8) Uani 1 1 d . . .
H5 H -0.0677 -0.4541 0.4856 0.043 Uiso 1 1 calc R . .
C6 C 0.0958(3) -0.3300(3) 0.47910(12) 0.0338(7) Uani 1 1 d . . .
H6 H 0.1356 -0.3416 0.5074 0.041 Uiso 1 1 calc R . .
C7 C 0.1592(3) -0.2461(3) 0.45101(11) 0.0277(7) Uani 1 1 d . . .
H7 H 0.2424 -0.2013 0.4598 0.033 Uiso 1 1 calc R . .
C8 C 0.1357(2) -0.0033(2) 0.40555(11) 0.0249(6) Uani 1 1 d . . .
C9 C 0.0701(3) 0.0306(3) 0.37615(12) 0.0305(7) Uani 1 1 d . . .
H9 H 0.0486 -0.0002 0.3384 0.037 Uiso 1 1 calc R . .
C10 C 0.0360(3) 0.1083(3) 0.40140(14) 0.0371(8) Uani 1 1 d . . .
H10 H -0.0072 0.1323 0.3809 0.045 Uiso 1 1 calc R . .
C11 C 0.0645(3) 0.1517(3) 0.45648(14) 0.0408(8) Uani 1 1 d . . .
H11 H 0.0404 0.2049 0.4738 0.049 Uiso 1 1 calc R . .
C12 C 0.1281(3) 0.1176(3) 0.48625(13) 0.0408(8) Uani 1 1 d . . .
H12 H 0.1472 0.1466 0.5241 0.049 Uiso 1 1 calc R . .
C13 C 0.1639(3) 0.0411(3) 0.46095(12) 0.0309(7) Uani 1 1 d . . .
H13 H 0.2084 0.0186 0.4816 0.037 Uiso 1 1 calc R . .
C14 C 0.5042(3) 0.1822(3) 0.45953(11) 0.0259(6) Uani 1 1 d . . .
C15 C 0.4657(3) 0.1392(3) 0.50505(12) 0.0313(7) Uani 1 1 d . . .
H15 H 0.4062 0.0603 0.5009 0.038 Uiso 1 1 calc R . .
C16 C 0.5134(3) 0.2105(3) 0.55597(12) 0.0390(8) Uani 1 1 d . . .
H16 H 0.4863 0.1806 0.5866 0.047 Uiso 1 1 calc R . .
C17 C 0.5997(3) 0.3242(3) 0.56226(13) 0.0419(9) Uani 1 1 d . . .
H17 H 0.6317 0.373 0.5974 0.05 Uiso 1 1 calc R . .
C18 C 0.6407(3) 0.3687(3) 0.51799(13) 0.0402(8) Uani 1 1 d . . .
H18 H 0.7007 0.4476 0.5227 0.048 Uiso 1 1 calc R . .
C19 C 0.5937(3) 0.2976(3) 0.46677(12) 0.0326(7) Uani 1 1 d . . .
H19 H 0.6227 0.3277 0.4364 0.039 Uiso 1 1 calc R . .
C20 C 0.5598(3) 0.0446(3) 0.38009(11) 0.0255(6) Uani 1 1 d . . .
C21 C 0.6607(3) 0.0871(3) 0.41679(12) 0.0320(7) Uani 1 1 d . . .
H21 H 0.6746 0.1438 0.4487 0.038 Uiso 1 1 calc R . .
C22 C 0.7413(3) 0.0480(3) 0.40743(13) 0.0384(8) Uani 1 1 d . . .
H22 H 0.8095 0.0777 0.433 0.046 Uiso 1 1 calc R . .
C23 C 0.7232(3) -0.0332(3) 0.36161(13) 0.0401(8) Uani 1 1 d . . .
H23 H 0.7784 -0.0601 0.3555 0.048 Uiso 1 1 calc R . .
C24 C 0.6234(3) -0.0762(3) 0.32389(13) 0.0371(8) Uani 1 1 d . . .
H24 H 0.6102 -0.1327 0.292 0.045 Uiso 1 1 calc R . .
C25 C 0.5436(3) -0.0362(3) 0.33307(11) 0.0296(7) Uani 1 1 d . . .
H25 H 0.4766 -0.0643 0.3069 0.035 Uiso 1 1 calc R . .
C26 C 0.0593(3) -0.2715(3) 0.28365(11) 0.0290(7) Uani 1 1 d . . .
C27 C -0.0534(3) -0.3103(3) 0.25548(12) 0.0344(7) Uani 1 1 d . . .
C28 C -0.1183(3) -0.4242(3) 0.22465(13) 0.0425(9) Uani 1 1 d . . .
H28 H -0.1933 -0.4481 0.2057 0.051 Uiso 1 1 calc R . .
C29 C -0.0775(3) -0.5040(3) 0.22056(13) 0.0444(9) Uani 1 1 d . . .
C30 C 0.0330(3) -0.4651(3) 0.24806(12) 0.0393(8) Uani 1 1 d . . .
H30 H 0.0629 -0.5182 0.2458 0.047 Uiso 1 1 calc R . .
C31 C 0.1019(3) -0.3523(3) 0.27878(12) 0.0330(7) Uani 1 1 d . . .
C32 C -0.1024(3) -0.2277(3) 0.25979(14) 0.0445(9) Uani 1 1 d . . .
H32A H -0.1804 -0.2671 0.2381 0.067 Uiso 1 1 calc R . .
H32B H -0.0498 -0.159 0.2466 0.067 Uiso 1 1 calc R . .
H32C H -0.109 -0.203 0.2974 0.067 Uiso 1 1 calc R . .
C33 C -0.1492(4) -0.6272(3) 0.18690(17) 0.0666(12) Uani 1 1 d . . .
H33A H -0.2241 -0.6382 0.1705 0.1 Uiso 0.5 1 calc PR . .
H33B H -0.1643 -0.6828 0.2097 0.1 Uiso 0.5 1 calc PR . .
H33C H -0.1056 -0.6405 0.1586 0.1 Uiso 0.5 1 calc PR . .
H33D H -0.1052 -0.6695 0.1887 0.1 Uiso 0.5 1 calc PR . .
H33E H -0.1651 -0.6249 0.1495 0.1 Uiso 0.5 1 calc PR . .
H33F H -0.2238 -0.6671 0.2007 0.1 Uiso 0.5 1 calc PR . .
C34 C 0.2238(3) -0.3163(3) 0.30517(13) 0.0400(8) Uani 1 1 d . . .
H34A H 0.2236 -0.3122 0.3438 0.06 Uiso 1 1 calc R . .
H34B H 0.2797 -0.2395 0.2995 0.06 Uiso 1 1 calc R . .
H34C H 0.247 -0.3739 0.2893 0.06 Uiso 1 1 calc R . .
C35 C 0.4771(3) 0.2652(3) 0.35216(11) 0.0274(7) Uani 1 1 d . . .
C36 C 0.4415(3) 0.3421(3) 0.37966(13) 0.0329(7) Uani 1 1 d . . .
C37 C 0.5022(3) 0.4595(3) 0.37866(14) 0.0412(8) Uani 1 1 d . . .
H37 H 0.4781 0.5107 0.3981 0.049 Uiso 1 1 calc R . .
C38 C 0.5962(3) 0.5056(3) 0.35060(14) 0.0410(8) Uani 1 1 d . . .
C39 C 0.6307(3) 0.4295(3) 0.32385(13) 0.0409(8) Uani 1 1 d . . .
H39 H 0.695 0.4588 0.3043 0.049 Uiso 1 1 calc R . .
C40 C 0.5748(3) 0.3112(3) 0.32445(12) 0.0339(7) Uani 1 1 d . . .
C41 C 0.3392(3) 0.3006(3) 0.41067(16) 0.0492(10) Uani 1 1 d . . .
H41A H 0.3539 0.2649 0.4383 0.074 Uiso 1 1 calc R . .
H41B H 0.2673 0.2426 0.3861 0.074 Uiso 1 1 calc R . .
H41C H 0.3296 0.3671 0.4278 0.074 Uiso 1 1 calc R . .
C42 C 0.6575(4) 0.6343(3) 0.34952(19) 0.0644(12) Uani 1 1 d . . .
H42A H 0.6201 0.6731 0.3709 0.097 Uiso 0.5 1 calc PR . .
H42B H 0.6513 0.642 0.3123 0.097 Uiso 0.5 1 calc PR . .
H42C H 0.7407 0.6706 0.3646 0.097 Uiso 0.5 1 calc PR . .
H42D H 0.7213 0.6507 0.3277 0.097 Uiso 0.5 1 calc PR . .
H42E H 0.6901 0.6818 0.3863 0.097 Uiso 0.5 1 calc PR . .
H42F H 0.6007 0.6533 0.3339 0.097 Uiso 0.5 1 calc PR . .
C43 C 0.6202(3) 0.2344(3) 0.29631(14) 0.0510(10) Uani 1 1 d . . .
H43A H 0.673 0.2741 0.2717 0.076 Uiso 1 1 calc R . .
H43B H 0.554 0.1606 0.2758 0.076 Uiso 1 1 calc R . .
H43C H 0.6634 0.2185 0.323 0.076 Uiso 1 1 calc R . .
C44 C 0.1488(3) -0.0281(3) 0.12044(14) 0.0393(8) Uani 1 1 d . . .
H44 H 0.0951 -0.1056 0.1013 0.047 Uiso 1 1 calc R . .
C45 C 0.3030(3) -0.0771(3) 0.05820(12) 0.0325(7) Uani 1 1 d . . .
C46 C 0.4033(3) -0.0857(4) 0.05198(13) 0.0513(10) Uani 1 1 d . . .
H46 H 0.465 -0.0524 0.0815 0.062 Uiso 1 1 calc R . .
C47 C 0.4159(4) -0.1419(4) 0.00366(15) 0.0704(14) Uani 1 1 d . . .
H47 H 0.4861 -0.1463 0.0002 0.085 Uiso 1 1 calc R . .
C48 C 0.3277(4) -0.1914(4) -0.03931(16) 0.0716(13) Uani 1 1 d . . .
H48 H 0.3358 -0.231 -0.0724 0.086 Uiso 1 1 calc R . .
C49 C 0.2281(4) -0.1828(4) -0.03387(16) 0.0762(15) Uani 1 1 d . . .
H49 H 0.167 -0.2158 -0.0636 0.091 Uiso 1 1 calc R . .
C50 C 0.2152(4) -0.1262(4) 0.01475(14) 0.0561(11) Uani 1 1 d . . .
H50 H 0.1453 -0.1213 0.018 0.067 Uiso 1 1 calc R . .
C51 C 0.3827(3) 0.1572(3) 0.12108(12) 0.0308(7) Uani 1 1 d . . .
C52 C 0.4649(3) 0.2362(3) 0.16456(15) 0.0441(9) Uani 1 1 d . . .
H52 H 0.477 0.21 0.1952 0.053 Uiso 1 1 calc R . .
C53 C 0.5300(4) 0.3536(3) 0.16399(19) 0.0617(11) Uani 1 1 d . . .
H53 H 0.5854 0.4077 0.1943 0.074 Uiso 1 1 calc R . .
C54 C 0.5141(4) 0.3912(4) 0.1196(2) 0.0681(13) Uani 1 1 d . . .
H54 H 0.5585 0.4715 0.119 0.082 Uiso 1 1 calc R . .
C55 C 0.4341(4) 0.3131(4) 0.07582(19) 0.0624(12) Uani 1 1 d . . .
H55 H 0.4242 0.3396 0.0449 0.075 Uiso 1 1 calc R . .
C56 C 0.3679(3) 0.1969(3) 0.07614(15) 0.0460(9) Uani 1 1 d . . .
H56 H 0.3121 0.1437 0.0457 0.055 Uiso 1 1 calc R . .
C57 C 0.0986(3) 0.1611(3) 0.11080(12) 0.0344(7) Uani 1 1 d . . .
C58 C 0.1045(4) 0.2660(3) 0.13513(14) 0.0502(10) Uani 1 1 d . . .
H58 H 0.1035 0.284 0.1727 0.06 Uiso 1 1 calc R . .
C59 C 0.1119(4) 0.3446(4) 0.10491(17) 0.0708(13) Uani 1 1 d . . .
H59 H 0.1154 0.416 0.1219 0.085 Uiso 1 1 calc R . .
C60 C 0.1142(4) 0.3203(4) 0.05043(17) 0.0682(13) Uani 1 1 d . . .
H60 H 0.1211 0.3755 0.0301 0.082 Uiso 1 1 calc R . .
C61 C 0.1066(4) 0.2161(4) 0.02560(15) 0.0608(11) Uani 1 1 d . . .
H61 H 0.1066 0.1984 -0.0121 0.073 Uiso 1 1 calc R . .
C62 C 0.0989(3) 0.1373(4) 0.05520(13) 0.0468(9) Uani 1 1 d . . .
H62 H 0.0938 0.0655 0.0377 0.056 Uiso 1 1 calc R . .
C63 C -0.0745(3) -0.0597(3) 0.12119(12) 0.0338(7) Uani 1 1 d . . .
C64 C -0.1190(3) -0.1728(3) 0.12886(14) 0.0463(9) Uani 1 1 d . . .
H64 H -0.0679 -0.1939 0.1456 0.056 Uiso 1 1 calc R . .
C65 C -0.2361(4) -0.2547(4) 0.11251(17) 0.0674(13) Uani 1 1 d . . .
H65 H -0.2645 -0.3311 0.1185 0.081 Uiso 1 1 calc R . .
C66 C -0.3116(4) -0.2279(5) 0.08797(17) 0.0804(16) Uani 1 1 d . . .
H66 H -0.3918 -0.2853 0.0765 0.096 Uiso 1 1 calc R . .
C67 C -0.2706(4) -0.1168(5) 0.07989(15) 0.0690(14) Uani 1 1 d . . .
H67 H -0.3229 -0.0975 0.0629 0.083 Uiso 1 1 calc R . .
C68 C -0.1530(3) -0.0326(4) 0.09643(13) 0.0492(10) Uani 1 1 d . . .
H68 H -0.1258 0.0439 0.0909 0.059 Uiso 1 1 calc R . .
C69 C 0.3803(3) -0.1061(3) 0.17451(11) 0.0335(7) Uani 1 1 d . . .
C70 C 0.4992(3) -0.0807(3) 0.18106(12) 0.0379(8) Uani 1 1 d . . .
C71 C 0.5258(4) -0.1674(4) 0.18739(14) 0.0508(10) Uani 1 1 d . . .
H71 H 0.6059 -0.1493 0.1913 0.061 Uiso 1 1 calc R . .
C72 C 0.4403(5) -0.2787(4) 0.18822(15) 0.0621(12) Uani 1 1 d . . .
C73 C 0.3240(5) -0.3040(3) 0.18036(14) 0.0618(12) Uani 1 1 d . . .
H73 H 0.2638 -0.3811 0.1797 0.074 Uiso 1 1 calc R . .
C74 C 0.2918(3) -0.2201(3) 0.17333(13) 0.0453(9) Uani 1 1 d . . .
C75 C 0.5989(3) 0.0379(3) 0.17955(14) 0.0440(9) Uani 1 1 d . . .
H75A H 0.6494 0.074 0.2145 0.066 Uiso 1 1 calc R . .
H75B H 0.5669 0.0877 0.1715 0.066 Uiso 1 1 calc R . .
H75C H 0.6453 0.0291 0.1516 0.066 Uiso 1 1 calc R . .
C76 C 0.4706(6) -0.3713(5) 0.1976(2) 0.107(2) Uani 1 1 d . . .
H76A H 0.5563 -0.3385 0.2024 0.161 Uiso 0.5 1 calc PR . .
H76B H 0.4349 -0.4381 0.1665 0.161 Uiso 0.5 1 calc PR . .
H76C H 0.4403 -0.3972 0.2299 0.161 Uiso 0.5 1 calc PR . .
H76D H 0.398 -0.444 0.1968 0.161 Uiso 0.5 1 calc PR . .
H76E H 0.5194 -0.3445 0.2327 0.161 Uiso 0.5 1 calc PR . .
H76F H 0.514 -0.3853 0.1693 0.161 Uiso 0.5 1 calc PR . .
C77 C 0.1634(3) -0.2567(3) 0.16033(14) 0.0531(10) Uani 1 1 d . . .
H77A H 0.1452 -0.2026 0.1842 0.08 Uiso 1 1 calc R . .
H77B H 0.1151 -0.336 0.1655 0.08 Uiso 1 1 calc R . .
H77C H 0.1463 -0.2553 0.1229 0.08 Uiso 1 1 calc R . .
C78 C 0.0959(3) 0.1784(3) 0.24546(11) 0.0284(7) Uani 1 1 d . . .
C79 C -0.0152(3) 0.1506(3) 0.26159(12) 0.0333(7) Uani 1 1 d . . .
C80 C -0.0249(3) 0.2326(3) 0.30046(13) 0.0405(8) Uani 1 1 d . . .
H80 H -0.1002 0.214 0.3104 0.049 Uiso 1 1 calc R . .
C81 C 0.0703(4) 0.3401(3) 0.32519(13) 0.0465(9) Uani 1 1 d . . .
C82 C 0.1783(4) 0.3664(3) 0.30875(13) 0.0455(9) Uani 1 1 d . . .
H82 H 0.2447 0.4398 0.325 0.055 Uiso 1 1 calc R . .
C83 C 0.1930(3) 0.2886(3) 0.26910(12) 0.0362(8) Uani 1 1 d . . .
C84 C -0.1224(3) 0.0360(3) 0.23891(14) 0.0423(8) Uani 1 1 d . . .
H84A H -0.1799 0.0209 0.2641 0.063 Uiso 1 1 calc R . .
H84B H -0.1011 -0.0261 0.2332 0.063 Uiso 1 1 calc R . .
H84C H -0.1566 0.038 0.2045 0.063 Uiso 1 1 calc R . .
C85 C 0.0551(5) 0.4232(4) 0.36847(16) 0.0700(13) Uani 1 1 d . . .
H85A H -0.0275 0.3884 0.3741 0.105 Uiso 0.5 1 calc PR . .
H85B H 0.0782 0.4967 0.3575 0.105 Uiso 0.5 1 calc PR . .
H85C H 0.1047 0.4386 0.402 0.105 Uiso 0.5 1 calc PR . .
H85D H 0.1311 0.4941 0.3816 0.105 Uiso 0.5 1 calc PR . .
H85E H 0.0254 0.3858 0.3983 0.105 Uiso 0.5 1 calc PR . .
H85F H -0.0011 0.4439 0.3537 0.105 Uiso 0.5 1 calc PR . .
C86 C 0.3112(3) 0.3257(3) 0.25079(14) 0.0453(9) Uani 1 1 d . . .
H86A H 0.3639 0.4088 0.267 0.068 Uiso 1 1 calc R . .
H86B H 0.3022 0.3131 0.2115 0.068 Uiso 1 1 calc R . .
H86C H 0.3446 0.2794 0.2619 0.068 Uiso 1 1 calc R . .
C87 C 0.2529(8) 0.5693(7) 0.0072(3) 0.059(2) Uani 0.5 1 d P . .
C88 C 0.2134(9) 0.5113(8) -0.0457(4) 0.077(3) Uani 0.5 1 d P . .
H88 H 0.267 0.4998 -0.0668 0.092 Uiso 0.5 1 calc PR . .
C89 C 0.0999(9) 0.4687(9) -0.0697(3) 0.074(3) Uani 0.5 1 d P . .
H89 H 0.0761 0.4278 -0.1064 0.089 Uiso 0.5 1 calc PR . .
C90 C 0.0263(10) 0.4846(8) -0.0421(4) 0.070(3) Uani 0.5 1 d P . .
H90 H -0.0519 0.4553 -0.0589 0.084 Uiso 0.5 1 calc PR . .
C91 C 0.0586(10) 0.5439(9) 0.0117(4) 0.083(3) Uani 0.5 1 d P . .
H91 H 0.0035 0.5543 0.032 0.099 Uiso 0.5 1 calc PR . .
C92 C 0.1747(9) 0.5877(7) 0.0348(3) 0.063(2) Uani 0.5 1 d P . .
H92 H 0.1996 0.6318 0.071 0.076 Uiso 0.5 1 calc PR . .
C93 C 0.3738(10) 0.6037(12) 0.0347(5) 0.120(4) Uani 0.5 1 d P . .
H93A H 0.384 0.643 0.0724 0.18 Uiso 0.25 1 calc PR . .
H93B H 0.4342 0.6567 0.0165 0.18 Uiso 0.25 1 calc PR . .
H93C H 0.3814 0.5335 0.033 0.18 Uiso 0.25 1 calc PR . .
H93D H 0.4157 0.5791 0.0089 0.18 Uiso 0.25 1 calc PR . .
H93E H 0.3656 0.5654 0.0647 0.18 Uiso 0.25 1 calc PR . .
H93F H 0.4183 0.6887 0.0483 0.18 Uiso 0.25 1 calc PR . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ba N4 126.95(7) . . ?
N2 Ba N3 110.86(7) . . ?
N4 Ba N3 96.10(7) . . ?
N2 Ba N1 89.30(7) . . ?
N4 Ba N1 114.74(7) . . ?
N3 Ba N1 121.45(7) . . ?
N1 P1 C1 119.55(13) . . ?
N1 P1 C2 110.12(13) . . ?
C1 P1 C2 108.46(13) . . ?
N1 P1 C8 107.41(13) . . ?
C1 P1 C8 108.14(14) . . ?
C2 P1 C8 101.66(12) . . ?
N2 P2 C1 112.68(13) . . ?
N2 P2 C14 111.16(12) . . ?
C1 P2 C14 113.95(14) . . ?
N2 P2 C20 116.10(13) . . ?
C1 P2 C20 101.50(13) . . ?
C14 P2 C20 100.67(13) . . ?
N3 P3 C44 117.64(15) . . ?
N3 P3 C51 105.98(14) . . ?
C44 P3 C51 108.57(15) . . ?
N3 P3 C45 111.86(13) . . ?
C44 P3 C45 106.78(16) . . ?
C51 P3 C45 105.32(14) . . ?
N4 P4 C44 111.89(15) . . ?
N4 P4 C57 112.74(14) . . ?
C44 P4 C57 113.10(16) . . ?
N4 P4 C63 116.23(13) . . ?
C44 P4 C63 101.39(16) . . ?
C57 P4 C63 100.59(15) . . ?
C26 N1 P1 125.70(19) . . ?
C26 N1 Ba 120.68(17) . . ?
P1 N1 Ba 109.56(12) . . ?
C35 N2 P2 123.94(19) . . ?
C35 N2 Ba 111.95(16) . . ?
P2 N2 Ba 123.79(12) . . ?
C69 N3 P3 128.5(2) . . ?
C69 N3 Ba 110.16(17) . . ?
P3 N3 Ba 107.71(11) . . ?
C78 N4 P4 130.83(19) . . ?
C78 N4 Ba 112.67(16) . . ?
P4 N4 Ba 116.36(12) . . ?
P2 C1 P1 131.40(17) . . ?
C3 C2 C7 118.6(3) . . ?
C3 C2 P1 118.9(2) . . ?
C7 C2 P1 122.4(2) . . ?
C4 C3 C2 120.7(3) . . ?
C3 C4 C5 120.1(3) . . ?
C6 C5 C4 119.9(3) . . ?
C5 C6 C7 120.3(3) . . ?
C6 C7 C2 120.4(3) . . ?
C9 C8 C13 118.6(3) . . ?
C9 C8 P1 122.8(2) . . ?
C13 C8 P1 118.5(2) . . ?
C10 C9 C8 120.5(3) . . ?
C9 C10 C11 120.4(3) . . ?
C12 C11 C10 119.8(3) . . ?
C13 C12 C11 120.0(3) . . ?
C12 C13 C8 120.8(3) . . ?
C19 C14 C15 118.5(3) . . ?
C19 C14 P2 122.6(2) . . ?
C15 C14 P2 118.7(2) . . ?
C16 C15 C14 120.6(3) . . ?
C17 C16 C15 120.0(3) . . ?
C16 C17 C18 120.6(3) . . ?
C17 C18 C19 119.7(3) . . ?
C18 C19 C14 120.5(3) . . ?
C21 C20 C25 118.0(3) . . ?
C21 C20 P2 123.1(2) . . ?
C25 C20 P2 118.7(2) . . ?
C22 C21 C20 120.9(3) . . ?
C23 C22 C21 120.5(3) . . ?
C22 C23 C24 119.7(3) . . ?
C25 C24 C23 119.7(3) . . ?
C24 C25 C20 121.1(3) . . ?
N1 C26 C27 118.6(3) . . ?
N1 C26 C31 123.9(3) . . ?
C27 C26 C31 117.5(3) . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 C32 120.5(3) . . ?
C26 C27 C32 119.3(3) . . ?
C29 C28 C27 122.4(3) . . ?
C30 C29 C28 117.0(3) . . ?
C30 C29 C33 121.3(4) . . ?
C28 C29 C33 121.6(4) . . ?
C29 C30 C31 123.0(3) . . ?
C30 C31 C26 120.0(3) . . ?
C30 C31 C34 119.1(3) . . ?
C26 C31 C34 120.9(3) . . ?
C36 C35 C40 118.2(3) . . ?
C36 C35 N2 120.6(3) . . ?
C40 C35 N2 121.1(3) . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 C41 118.8(3) . . ?
C35 C36 C41 121.7(3) . . ?
C38 C37 C36 123.1(3) . . ?
C39 C38 C37 117.0(3) . . ?
C39 C38 C42 122.1(3) . . ?
C37 C38 C42 121.0(3) . . ?
C38 C39 C40 122.5(3) . . ?
C39 C40 C35 119.7(3) . . ?
C39 C40 C43 119.6(3) . . ?
C35 C40 C43 120.7(3) . . ?
P4 C44 P3 134.4(2) . . ?
C50 C45 C46 118.1(3) . . ?
C50 C45 P3 122.4(3) . . ?
C46 C45 P3 119.5(2) . . ?
C45 C46 C47 121.2(3) . . ?
C48 C47 C46 120.4(4) . . ?
C49 C48 C47 119.1(4) . . ?
C48 C49 C50 120.6(4) . . ?
C45 C50 C49 120.6(4) . . ?
C52 C51 C56 118.8(3) . . ?
C52 C51 P3 121.3(2) . . ?
C56 C51 P3 119.9(3) . . ?
C51 C52 C53 120.6(4) . . ?
C54 C53 C52 119.8(4) . . ?
C53 C54 C55 120.0(4) . . ?
C54 C55 C56 120.8(4) . . ?
C55 C56 C51 120.0(4) . . ?
C58 C57 C62 118.1(3) . . ?
C58 C57 P4 124.2(2) . . ?
C62 C57 P4 117.6(3) . . ?
C59 C58 C57 120.3(3) . . ?
C60 C59 C58 120.6(4) . . ?
C61 C60 C59 119.8(4) . . ?
C62 C61 C60 120.1(4) . . ?
C61 C62 C57 121.1(4) . . ?
C64 C63 C68 117.5(3) . . ?
C64 C63 P4 119.6(2) . . ?
C68 C63 P4 122.9(3) . . ?
C65 C64 C63 121.0(4) . . ?
C66 C65 C64 121.1(5) . . ?
C65 C66 C67 119.4(4) . . ?
C66 C67 C68 120.5(4) . . ?
C67 C68 C63 120.5(4) . . ?
C74 C69 C70 118.7(3) . . ?
C74 C69 N3 121.3(3) . . ?
C70 C69 N3 119.9(3) . . ?
C71 C70 C69 119.7(3) . . ?
C71 C70 C75 118.4(3) . . ?
C69 C70 C75 121.8(3) . . ?
C72 C71 C70 122.4(4) . . ?
C71 C72 C73 117.6(4) . . ?
C71 C72 C76 122.0(5) . . ?
C73 C72 C76 120.4(5) . . ?
C72 C73 C74 122.4(4) . . ?
C69 C74 C73 119.0(4) . . ?
C69 C74 C77 121.5(3) . . ?
C73 C74 C77 119.3(4) . . ?
C83 C78 C79 118.7(3) . . ?
C83 C78 N4 118.5(3) . . ?
C79 C78 N4 122.6(3) . . ?
C80 C79 C78 119.1(3) . . ?
C80 C79 C84 118.6(3) . . ?
C78 C79 C84 122.3(3) . . ?
C81 C80 C79 123.0(3) . . ?
C82 C81 C80 117.3(3) . . ?
C82 C81 C85 122.2(4) . . ?
C80 C81 C85 120.5(4) . . ?
C81 C82 C83 122.3(3) . . ?
C82 C83 C78 119.6(3) . . ?
C82 C83 C86 119.5(3) . . ?
C78 C83 C86 120.9(3) . . ?
C92 C87 C88 116.0(9) . . ?
C92 C87 C93 121.3(8) . . ?
C88 C87 C93 122.5(9) . . ?
C87 C88 C89 123.2(9) . . ?
C90 C89 C88 119.5(9) . . ?
C89 C90 C91 121.5(10) . . ?
C90 C91 C92 117.8(11) . . ?
C87 C92 C91 121.9(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba N2 2.736(2) . ?
Ba N4 2.754(2) . ?
Ba N3 2.756(2) . ?
Ba N1 2.768(2) . ?
P1 N1 1.612(2) . ?
P1 C1 1.713(3) . ?
P1 C2 1.822(3) . ?
P1 C8 1.823(3) . ?
P2 N2 1.609(2) . ?
P2 C1 1.708(3) . ?
P2 C14 1.838(3) . ?
P2 C20 1.841(3) . ?
P3 N3 1.604(3) . ?
P3 C44 1.722(3) . ?
P3 C51 1.818(3) . ?
P3 C45 1.825(3) . ?
P4 N4 1.602(2) . ?
P4 C44 1.702(3) . ?
P4 C57 1.817(3) . ?
P4 C63 1.835(3) . ?
N1 C26 1.410(4) . ?
N2 C35 1.431(4) . ?
N3 C69 1.417(4) . ?
N4 C78 1.424(4) . ?
C2 C3 1.393(4) . ?
C2 C7 1.394(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.384(4) . ?
C5 C6 1.376(4) . ?
C6 C7 1.386(4) . ?
C8 C9 1.392(4) . ?
C8 C13 1.392(4) . ?
C9 C10 1.378(4) . ?
C10 C11 1.383(5) . ?
C11 C12 1.381(5) . ?
C12 C13 1.381(4) . ?
C14 C19 1.395(4) . ?
C14 C15 1.399(4) . ?
C15 C16 1.382(4) . ?
C16 C17 1.370(5) . ?
C17 C18 1.384(5) . ?
C18 C19 1.387(4) . ?
C20 C21 1.390(4) . ?
C20 C25 1.394(4) . ?
C21 C22 1.387(4) . ?
C22 C23 1.368(5) . ?
C23 C24 1.394(5) . ?
C24 C25 1.385(4) . ?
C26 C27 1.416(4) . ?
C26 C31 1.417(4) . ?
C27 C28 1.392(5) . ?
C27 C32 1.502(5) . ?
C28 C29 1.387(5) . ?
C29 C30 1.384(5) . ?
C29 C33 1.510(5) . ?
C30 C31 1.386(4) . ?
C31 C34 1.511(4) . ?
C35 C36 1.403(4) . ?
C35 C40 1.411(4) . ?
C36 C37 1.388(4) . ?
C36 C41 1.504(4) . ?
C37 C38 1.384(5) . ?
C38 C39 1.378(5) . ?
C38 C42 1.519(5) . ?
C39 C40 1.394(5) . ?
C40 C43 1.501(5) . ?
C45 C50 1.377(5) . ?
C45 C46 1.378(4) . ?
C46 C47 1.381(5) . ?
C47 C48 1.372(6) . ?
C48 C49 1.365(6) . ?
C49 C50 1.392(5) . ?
C51 C52 1.380(5) . ?
C51 C56 1.393(4) . ?
C52 C53 1.388(5) . ?
C53 C54 1.369(6) . ?
C54 C55 1.370(6) . ?
C55 C56 1.374(5) . ?
C57 C58 1.387(4) . ?
C57 C62 1.400(4) . ?
C58 C59 1.383(5) . ?
C59 C60 1.376(6) . ?
C60 C61 1.373(6) . ?
C61 C62 1.373(5) . ?
C63 C64 1.394(5) . ?
C63 C68 1.398(4) . ?
C64 C65 1.381(5) . ?
C65 C66 1.361(7) . ?
C66 C67 1.377(7) . ?
C67 C68 1.392(6) . ?
C69 C74 1.402(5) . ?
C69 C70 1.416(5) . ?
C70 C71 1.387(5) . ?
C70 C75 1.509(5) . ?
C71 C72 1.377(6) . ?
C72 C73 1.386(6) . ?
C72 C76 1.516(5) . ?
C73 C74 1.405(5) . ?
C74 C77 1.508(5) . ?
C78 C83 1.409(4) . ?
C78 C79 1.415(4) . ?
C79 C80 1.394(4) . ?
C79 C84 1.489(5) . ?
C80 C81 1.385(5) . ?
C81 C82 1.384(5) . ?
C81 C85 1.506(5) . ?
C82 C83 1.399(5) . ?
C83 C86 1.504(5) . ?
C87 C92 1.351(12) . ?
C87 C88 1.370(11) . ?
C87 C93 1.516(13) . ?
C88 C89 1.376(13) . ?
C89 C90 1.286(13) . ?
C90 C91 1.392(13) . ?
C91 C92 1.396(13) . ?
