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#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/60/7016086.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_7016086
loop_
_publ_author_name
'Popovici, Cristinel'
'Fernández, Ignacio'
'Oña-Burgos, Pascual'
'Roces, Laura'
'García-Granda, Santiago'
'Ortiz, Fernando López'
_publ_section_title
;
 Synthesis and structure of tridentate bis(phosphinic amide)-phosphine
 oxide complexes of yttrium nitrate. Applications of (31)P,(89)Y NMR
 methods in structural elucidation in solution.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6691
_journal_page_last               6703
_journal_paper_doi               10.1039/c1dt10194c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C42 H51 N5 O12 P3 Y, C2 H3 N'
_chemical_formula_sum            'C44 H54 N6 O12 P3 Y'
_chemical_formula_weight         1040.75
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-11-28T19:49:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 119.372(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.5641(7)
_cell_length_b                   20.9926(8)
_cell_length_c                   24.1037(8)
_cell_measurement_reflns_used    2081
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.59
_cell_measurement_theta_min      2.15
_cell_volume                     9508.8(6)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SUPERFLIP
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.1699
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49562
_diffrn_reflns_theta_full        24.46
_diffrn_reflns_theta_max         24.46
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         15665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.825
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0426
_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)+(0.0099P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                7722
_reflns_number_total             15665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10194c.txt
_cod_data_source_block           ag24
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7016086
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_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
Y1 Y 0.57324(2) 0.19679(2) 0.26851(2) 0.01428(12) Uani 1 1 d . . .
Y2 Y 0.07312(2) 0.29227(2) 0.26573(2) 0.01540(12) Uani 1 1 d . . .
P1 P 0.50558(6) 0.31198(6) 0.34743(6) 0.0151(3) Uani 1 1 d . . .
P2 P 0.50919(6) 0.14558(6) 0.36746(6) 0.0142(3) Uani 1 1 d . . .
P3 P 0.70885(6) 0.16066(6) 0.43255(6) 0.0146(3) Uani 1 1 d . . .
P4 P 0.22084(6) 0.32386(6) 0.42734(6) 0.0161(3) Uani 1 1 d . . .
P5 P 0.02981(6) 0.34924(6) 0.37796(6) 0.0165(3) Uani 1 1 d . . .
P6 P 0.00790(6) 0.18375(6) 0.35021(6) 0.0158(3) Uani 1 1 d . . .
O1 O 0.55353(13) 0.27105(13) 0.33278(13) 0.0147(8) Uani 1 1 d . . .
O2 O 0.52854(13) 0.13448(13) 0.31636(13) 0.0128(7) Uani 1 1 d . . .
O3 O 0.66745(13) 0.17420(13) 0.36280(13) 0.0136(8) Uani 1 1 d . . .
O4 O 0.17595(13) 0.30551(14) 0.35870(13) 0.0178(8) Uani 1 1 d . . .
O5 O 0.04178(14) 0.35459(14) 0.32193(13) 0.0151(8) Uani 1 1 d . . .
O6 O 0.05351(13) 0.22011(14) 0.32936(13) 0.0149(8) Uani 1 1 d . . .
O1N1 O 0.60258(15) 0.08522(15) 0.25572(14) 0.0202(8) Uani 1 1 d . . .
O2N1 O 0.64070(15) 0.16016(15) 0.21917(14) 0.0232(8) Uani 1 1 d . . .
O3N1 O 0.65908(16) 0.06062(16) 0.20442(15) 0.0305(9) Uani 1 1 d . . .
O1N2 O 0.65588(15) 0.28097(14) 0.28173(14) 0.0182(8) Uani 1 1 d . . .
O2N2 O 0.56467(15) 0.27373(15) 0.18801(14) 0.0217(8) Uani 1 1 d . . .
O3N2 O 0.65362(15) 0.33538(15) 0.20334(15) 0.0252(9) Uani 1 1 d . . .
O2N3 O 0.44584(15) 0.22173(15) 0.21320(14) 0.0195(8) Uani 1 1 d . . .
O1N3 O 0.47883(15) 0.14715(15) 0.17125(14) 0.0232(9) Uani 1 1 d . . .
O3N3 O 0.36654(15) 0.15591(16) 0.14457(14) 0.0310(10) Uani 1 1 d . . .
O1N4 O 0.14535(14) 0.20399(14) 0.27014(14) 0.0186(8) Uani 1 1 d . . .
O2N4 O 0.04962(14) 0.21642(15) 0.17921(13) 0.0209(8) Uani 1 1 d . . .
O3N4 O 0.13400(15) 0.15238(15) 0.18641(15) 0.0241(9) Uani 1 1 d . . .
O1N5 O 0.13446(16) 0.32622(15) 0.20930(14) 0.0231(8) Uani 1 1 d . . .
O2N5 O 0.10878(15) 0.40215(15) 0.25482(14) 0.0212(8) Uani 1 1 d . . .
O3N5 O 0.15998(16) 0.42466(16) 0.19809(16) 0.0317(9) Uani 1 1 d . . .
O1N6 O -0.05668(15) 0.27714(16) 0.21693(14) 0.0223(8) Uani 1 1 d . . .
O2N6 O -0.02289(15) 0.34950(15) 0.17380(14) 0.0260(9) Uani 1 1 d . . .
O3N6 O -0.13342(16) 0.34779(17) 0.15356(15) 0.0336(10) Uani 1 1 d . . .
N1N1 N 0.6346(2) 0.1002(2) 0.22547(19) 0.0228(10) Uani 1 1 d . . .
N1N2 N 0.62614(19) 0.29870(18) 0.22455(19) 0.0189(10) Uani 1 1 d . . .
N1N3 N 0.4287(2) 0.17509(19) 0.17598(18) 0.0208(10) Uani 1 1 d . . .
N1N4 N 0.11087(19) 0.18949(19) 0.21173(19) 0.0204(10) Uani 1 1 d . . .
N1N5 N 0.1351(2) 0.3861(2) 0.22012(19) 0.0224(11) Uani 1 1 d . . .
N1N6 N -0.0729(2) 0.3249(2) 0.18084(19) 0.0246(11) Uani 1 1 d . . .
N1 N -0.03723(17) 0.12235(17) 0.30707(16) 0.0151(10) Uani 1 1 d . . .
N2 N 0.25567(17) 0.39546(17) 0.44387(16) 0.0138(9) Uani 1 1 d . . .
N3 N 0.75451(17) 0.09408(17) 0.45456(16) 0.0128(9) Uani 1 1 d . . .
N4 N 0.47015(17) 0.37599(17) 0.30365(16) 0.0131(9) Uani 1 1 d . . .
C1 C 0.4308(2) 0.2640(2) 0.3381(2) 0.0152(11) Uani 1 1 d . . .
C2 C 0.4319(2) 0.1980(2) 0.34283(19) 0.0130(11) Uani 1 1 d . . .
C3 C 0.3678(2) 0.1661(2) 0.32682(19) 0.0167(12) Uani 1 1 d . . .
H3 H 0.3677 0.1209 0.3289 0.02 Uiso 1 1 calc R . .
C4 C 0.3051(2) 0.1989(2) 0.3081(2) 0.0189(12) Uani 1 1 d . . .
H4 H 0.262 0.1764 0.2956 0.023 Uiso 1 1 calc R . .
C5 C 0.3055(2) 0.2640(2) 0.3078(2) 0.0217(13) Uani 1 1 d . . .
H5 H 0.263 0.2868 0.2971 0.026 Uiso 1 1 calc R . .
C6 C 0.3677(2) 0.2970(2) 0.3229(2) 0.0198(12) Uani 1 1 d . . .
H6 H 0.3676 0.3422 0.323 0.024 Uiso 1 1 calc R . .
C7 C 0.6555(2) 0.1671(2) 0.4726(2) 0.0160(12) Uani 1 1 d . . .
C8 C 0.5793(2) 0.17258(19) 0.4445(2) 0.0105(11) Uani 1 1 d . . .
C9 C 0.5527(2) 0.1920(2) 0.4844(2) 0.0149(11) Uani 1 1 d . . .
H9 H 0.5028 0.1978 0.4664 0.018 Uiso 1 1 calc R . .
C10 C 0.5957(2) 0.2033(2) 0.5489(2) 0.0189(12) Uani 1 1 d . . .
H10 H 0.5754 0.2168 0.5741 0.023 Uiso 1 1 calc R . .
C11 C 0.6688(2) 0.1948(2) 0.5764(2) 0.0203(12) Uani 1 1 d . . .
H11 H 0.6989 0.2002 0.6209 0.024 Uiso 1 1 calc R . .
C12 C 0.6966(2) 0.1783(2) 0.5374(2) 0.0157(12) Uani 1 1 d . . .
H12 H 0.7467 0.1743 0.5562 0.019 Uiso 1 1 calc R . .
C13 C 0.5505(2) 0.3362(2) 0.4294(2) 0.0148(11) Uani 1 1 d . . .
C14 C 0.6248(2) 0.3359(2) 0.4645(2) 0.0181(12) Uani 1 1 d . . .
H14 H 0.6514 0.3241 0.4442 0.022 Uiso 1 1 calc R . .
C15 C 0.6603(2) 0.3523(2) 0.5282(2) 0.0242(13) Uani 1 1 d . . .
H15 H 0.7108 0.3518 0.551 0.029 Uiso 1 1 calc R . .
C16 C 0.6232(2) 0.3692(2) 0.5590(2) 0.0280(14) Uani 1 1 d . . .
H16 H 0.6475 0.3811 0.6027 0.034 Uiso 1 1 calc R . .
C17 C 0.5492(2) 0.3684(2) 0.5245(2) 0.0278(14) Uani 1 1 d . . .
H17 H 0.5229 0.3793 0.5453 0.033 Uiso 1 1 calc R . .
C18 C 0.5133(2) 0.3524(2) 0.4612(2) 0.0201(12) Uani 1 1 d . . .
H18 H 0.4628 0.3524 0.4389 0.024 Uiso 1 1 calc R . .
C19 C 0.7740(2) 0.2231(2) 0.4675(2) 0.0125(11) Uani 1 1 d . . .
C20 C 0.8386(2) 0.2158(2) 0.5232(2) 0.0193(12) Uani 1 1 d . . .
H20 H 0.8512 0.1754 0.5436 0.023 Uiso 1 1 calc R . .
C21 C 0.8847(2) 0.2668(2) 0.5493(2) 0.0269(13) Uani 1 1 d . . .
H21 H 0.9291 0.2613 0.587 0.032 Uiso 1 1 calc R . .
C22 C 0.8656(2) 0.3260(2) 0.5200(2) 0.0308(14) Uani 1 1 d . . .
H22 H 0.8964 0.3614 0.5384 0.037 Uiso 1 1 calc R . .
C23 C 0.8019(2) 0.3336(2) 0.4643(2) 0.0244(13) Uani 1 1 d . . .
H23 H 0.7891 0.3741 0.4442 0.029 Uiso 1 1 calc R . .
C24 C 0.7570(2) 0.2825(2) 0.4378(2) 0.0197(12) Uani 1 1 d . . .
H24 H 0.7139 0.2877 0.3988 0.024 Uiso 1 1 calc R . .
C25 C 0.4793(2) 0.0697(2) 0.3815(2) 0.0145(11) Uani 1 1 d . . .
C26 C 0.4664(2) 0.0218(2) 0.3384(2) 0.0206(12) Uani 1 1 d . . .
H26 H 0.479 0.0276 0.3061 0.025 Uiso 1 1 calc R . .
C27 C 0.4354(2) -0.0346(2) 0.3414(2) 0.0260(13) Uani 1 1 d . . .
H27 H 0.4272 -0.0675 0.3114 0.031 Uiso 1 1 calc R . .
C28 C 0.4159(2) -0.0436(2) 0.3879(2) 0.0240(13) Uani 1 1 d . . .
H28 H 0.3939 -0.0822 0.3896 0.029 Uiso 1 1 calc R . .
C29 C 0.4290(2) 0.0037(2) 0.4313(2) 0.0219(12) Uani 1 1 d . . .
H29 H 0.416 -0.002 0.4633 0.026 Uiso 1 1 calc R . .
C30 C 0.4610(2) 0.0599(2) 0.4286(2) 0.0205(12) Uani 1 1 d . . .
H30 H 0.4706 0.0922 0.4594 0.025 Uiso 1 1 calc R . .
C31 C 0.5070(2) 0.4392(2) 0.3160(2) 0.0221(13) Uani 1 1 d . . .
H31 H 0.4811 0.464 0.2755 0.026 Uiso 1 1 calc R . .
C32 C 0.4134(2) 0.3669(2) 0.2359(2) 0.0169(12) Uani 1 1 d . . .
H32 H 0.3943 0.3227 0.232 0.02 Uiso 1 1 calc R . .
C33 C 0.8104(2) 0.0886(2) 0.4349(2) 0.0197(12) Uani 1 1 d . . .
H33 H 0.823 0.1329 0.4287 0.024 Uiso 1 1 calc R . .
C34 C 0.7311(2) 0.0322(2) 0.4677(2) 0.0166(12) Uani 1 1 d . . .
H34 H 0.7576 -0.0013 0.4583 0.02 Uiso 1 1 calc R . .
C35 C 0.5840(2) 0.4345(2) 0.3302(2) 0.0326(15) Uani 1 1 d . . .
H35A H 0.586 0.4099 0.2966 0.049 Uiso 1 1 calc R . .
H35B H 0.6127 0.4132 0.3713 0.049 Uiso 1 1 calc R . .
H35C H 0.6029 0.4774 0.332 0.049 Uiso 1 1 calc R . .
C36 C 0.5016(2) 0.4784(2) 0.3670(2) 0.0301(14) Uani 1 1 d . . .
H36A H 0.4517 0.4811 0.3567 0.045 Uiso 1 1 calc R . .
H36B H 0.5201 0.5214 0.3685 0.045 Uiso 1 1 calc R . .
H36C H 0.5295 0.4579 0.4086 0.045 Uiso 1 1 calc R . .
C37 C 0.4416(2) 0.3726(2) 0.1890(2) 0.0242(13) Uani 1 1 d . . .
H37A H 0.4808 0.3425 0.2008 0.036 Uiso 1 1 calc R . .
H37B H 0.4588 0.4161 0.1901 0.036 Uiso 1 1 calc R . .
H37C H 0.4033 0.363 0.1459 0.036 Uiso 1 1 calc R . .
C38 C 0.3511(2) 0.4133(2) 0.2162(2) 0.0281(14) Uani 1 1 d . . .
H38A H 0.3321 0.4091 0.2456 0.042 Uiso 1 1 calc R . .
H38B H 0.3136 0.4034 0.1728 0.042 Uiso 1 1 calc R . .
H38C H 0.3677 0.457 0.2177 0.042 Uiso 1 1 calc R . .
C39 C 0.8786(2) 0.0581(2) 0.4882(2) 0.0280(14) Uani 1 1 d . . .
H39A H 0.8944 0.0821 0.5278 0.042 Uiso 1 1 calc R . .
H39B H 0.9159 0.0589 0.4762 0.042 Uiso 1 1 calc R . .
H39C H 0.8688 0.0139 0.4946 0.042 Uiso 1 1 calc R . .
C40 C 0.7843(2) 0.0536(2) 0.3719(2) 0.0292(14) Uani 1 1 d . . .
H40A H 0.7414 0.0747 0.3389 0.044 Uiso 1 1 calc R . .
H40B H 0.7731 0.0094 0.3766 0.044 Uiso 1 1 calc R . .
H40C H 0.8214 0.0544 0.3597 0.044 Uiso 1 1 calc R . .
C41 C 0.7522(2) 0.0235(2) 0.5374(2) 0.0294(14) Uani 1 1 d . . .
H41A H 0.8031 0.032 0.564 0.044 Uiso 1 1 calc R . .
H41B H 0.742 -0.0203 0.5444 0.044 Uiso 1 1 calc R . .
H41C H 0.725 0.0532 0.5486 0.044 Uiso 1 1 calc R . .
C42 C 0.6518(2) 0.0180(2) 0.4237(2) 0.0249(13) Uani 1 1 d . . .
H42A H 0.6403 0.0231 0.3793 0.037 Uiso 1 1 calc R . .
H42B H 0.6231 0.0477 0.4331 0.037 Uiso 1 1 calc R . .
H42C H 0.6415 -0.0258 0.4308 0.037 Uiso 1 1 calc R . .
C43 C 0.1745(2) 0.3148(2) 0.4740(2) 0.0177(12) Uani 1 1 d . . .
C44 C 0.1002(2) 0.3172(2) 0.4518(2) 0.0149(11) Uani 1 1 d . . .
C45 C 0.0767(2) 0.3033(2) 0.4949(2) 0.0179(12) Uani 1 1 d . . .
H45 H 0.027 0.3041 0.4803 0.021 Uiso 1 1 calc R . .
C46 C 0.1221(2) 0.2886(2) 0.5576(2) 0.0219(13) Uani 1 1 d . . .
H46 H 0.1038 0.2785 0.5853 0.026 Uiso 1 1 calc R . .
C47 C 0.1943(2) 0.2886(2) 0.5798(2) 0.0216(12) Uani 1 1 d . . .
H47 H 0.2267 0.2803 0.6235 0.026 Uiso 1 1 calc R . .
C48 C 0.2192(2) 0.3009(2) 0.5373(2) 0.0187(12) Uani 1 1 d . . .
H48 H 0.269 0.2996 0.5526 0.022 Uiso 1 1 calc R . .
C49 C -0.0587(2) 0.2378(2) 0.3508(2) 0.0152(12) Uani 1 1 d . . .
C50 C -0.0502(2) 0.3035(2) 0.3600(2) 0.0134(11) Uani 1 1 d . . .
C51 C -0.1071(2) 0.3395(2) 0.35630(19) 0.0180(12) Uani 1 1 d . . .
H51 H -0.1016 0.3841 0.3637 0.022 Uiso 1 1 calc R . .
C52 C -0.1713(2) 0.3106(2) 0.3419(2) 0.0214(12) Uani 1 1 d . . .
H52 H -0.2105 0.3359 0.3364 0.026 Uiso 1 1 calc R . .
C53 C -0.1780(2) 0.2464(2) 0.3357(2) 0.0198(12) Uani 1 1 d . . .
H53 H -0.2213 0.2267 0.3275 0.024 Uiso 1 1 calc R . .
C54 C -0.1218(2) 0.2092(2) 0.3413(2) 0.0197(12) Uani 1 1 d . . .
H54 H -0.1263 0.1641 0.3386 0.024 Uiso 1 1 calc R . .
C55 C 0.2938(2) 0.2678(2) 0.4620(2) 0.0130(11) Uani 1 1 d . . .
C56 C 0.3589(2) 0.2819(2) 0.5164(2) 0.0184(12) Uani 1 1 d . . .
H56 H 0.3673 0.3234 0.5343 0.022 Uiso 1 1 calc R . .
C57 C 0.4107(2) 0.2354(2) 0.5440(2) 0.0217(12) Uani 1 1 d . . .
H57 H 0.4544 0.245 0.5812 0.026 Uiso 1 1 calc R . .
C58 C 0.3992(2) 0.1758(2) 0.5180(2) 0.0223(13) Uani 1 1 d . . .
H58 H 0.4349 0.144 0.5376 0.027 Uiso 1 1 calc R . .
C59 C 0.3357(2) 0.1610(2) 0.4632(2) 0.0223(12) Uani 1 1 d . . .
H59 H 0.328 0.1196 0.4451 0.027 Uiso 1 1 calc R . .
C60 C 0.2840(2) 0.2075(2) 0.4354(2) 0.0156(11) Uani 1 1 d . . .
H60 H 0.2411 0.198 0.3975 0.019 Uiso 1 1 calc R . .
C61 C 0.0612(2) 0.1572(2) 0.4311(2) 0.0152(11) Uani 1 1 d . . .
C62 C 0.1346(2) 0.1544(2) 0.4579(2) 0.0201(12) Uani 1 1 d . . .
H62 H 0.1564 0.1652 0.4332 0.024 Uiso 1 1 calc R . .
C63 C 0.1762(2) 0.1356(2) 0.5209(2) 0.0247(13) Uani 1 1 d . . .
H63 H 0.2263 0.1326 0.5386 0.03 Uiso 1 1 calc R . .
C64 C 0.1459(2) 0.1213(2) 0.5584(2) 0.0272(14) Uani 1 1 d . . .
H64 H 0.1747 0.1094 0.6017 0.033 Uiso 1 1 calc R . .
C65 C 0.0725(2) 0.1246(2) 0.5314(2) 0.0253(13) Uani 1 1 d . . .
H65 H 0.0507 0.1142 0.5562 0.03 Uiso 1 1 calc R . .
C66 C 0.0310(2) 0.1429(2) 0.4691(2) 0.0198(12) Uani 1 1 d . . .
H66 H -0.0191 0.1458 0.4516 0.024 Uiso 1 1 calc R . .
C67 C 0.0163(2) 0.4297(2) 0.3948(2) 0.0151(11) Uani 1 1 d . . .
C68 C -0.0256(2) 0.4677(2) 0.3422(2) 0.0185(12) Uani 1 1 d . . .
H68 H -0.0455 0.4502 0.3006 0.022 Uiso 1 1 calc R . .
C69 C -0.0386(2) 0.5298(2) 0.3497(2) 0.0229(13) Uani 1 1 d . . .
H69 H -0.0694 0.5543 0.3134 0.028 Uiso 1 1 calc R . .
C70 C -0.0075(2) 0.5578(2) 0.4093(2) 0.0241(13) Uani 1 1 d . . .
H70 H -0.0171 0.6009 0.4144 0.029 Uiso 1 1 calc R . .
C71 C 0.0380(2) 0.5213(2) 0.4615(2) 0.0244(13) Uani 1 1 d . . .
H71 H 0.0619 0.5404 0.5025 0.029 Uiso 1 1 calc R . .
C72 C 0.0492(2) 0.4577(2) 0.4548(2) 0.0195(12) Uani 1 1 d . . .
H72 H 0.0794 0.433 0.4912 0.023 Uiso 1 1 calc R . .
C73 C 0.2197(2) 0.4470(2) 0.4602(2) 0.0213(13) Uani 1 1 d . . .
H73 H 0.178 0.4261 0.4601 0.026 Uiso 1 1 calc R . .
C74 C 0.3109(2) 0.4102(2) 0.4249(2) 0.0207(12) Uani 1 1 d . . .
H74 H 0.3332 0.3684 0.4251 0.025 Uiso 1 1 calc R . .
C75 C -0.0078(2) 0.0560(2) 0.3159(2) 0.0214(13) Uani 1 1 d . . .
H75 H -0.0391 0.0334 0.275 0.026 Uiso 1 1 calc R . .
C76 C -0.0973(2) 0.1356(2) 0.2414(2) 0.0181(12) Uani 1 1 d . . .
H76 H -0.1114 0.1812 0.24 0.022 Uiso 1 1 calc R . .
C77 C 0.2649(2) 0.4731(2) 0.5273(2) 0.0304(14) Uani 1 1 d . . .
H77A H 0.2832 0.4377 0.5576 0.046 Uiso 1 1 calc R . .
H77B H 0.2357 0.501 0.5379 0.046 Uiso 1 1 calc R . .
H77C H 0.3048 0.4975 0.5295 0.046 Uiso 1 1 calc R . .
C78 C 0.1884(2) 0.5006(2) 0.4116(2) 0.0271(13) Uani 1 1 d . . .
H78A H 0.1586 0.4826 0.3691 0.041 Uiso 1 1 calc R . .
H78B H 0.2271 0.5255 0.4119 0.041 Uiso 1 1 calc R . .
H78C H 0.1595 0.5284 0.4225 0.041 Uiso 1 1 calc R . .
C79 C 0.3714(2) 0.4516(2) 0.4738(2) 0.0258(13) Uani 1 1 d . . .
H79A H 0.3895 0.4332 0.5163 0.039 Uiso 1 1 calc R . .
H79B H 0.3536 0.4947 0.4731 0.039 Uiso 1 1 calc R . .
H79C H 0.4098 0.4534 0.4632 0.039 Uiso 1 1 calc R . .
C80 C 0.2822(2) 0.4367(2) 0.3580(2) 0.0288(14) Uani 1 1 d . . .
H80A H 0.2444 0.4088 0.3275 0.043 Uiso 1 1 calc R . .
H80B H 0.3207 0.4389 0.3476 0.043 Uiso 1 1 calc R . .
H80C H 0.2629 0.4795 0.3558 0.043 Uiso 1 1 calc R . .
C81 C 0.0673(2) 0.0532(2) 0.3242(2) 0.0361(15) Uani 1 1 d . . .
H81A H 0.0686 0.0776 0.29 0.054 Uiso 1 1 calc R . .
H81B H 0.0801 0.0088 0.3223 0.054 Uiso 1 1 calc R . .
H81C H 0.1013 0.0716 0.3655 0.054 Uiso 1 1 calc R . .
C82 C -0.0129(2) 0.0181(2) 0.3669(2) 0.0306(14) Uani 1 1 d . . .
H82A H -0.0616 0.0201 0.3598 0.046 Uiso 1 1 calc R . .
H82B H 0.02 0.0359 0.4088 0.046 Uiso 1 1 calc R . .
H82C H -0.0002 -0.0264 0.3651 0.046 Uiso 1 1 calc R . .
C83 C -0.0761(2) 0.1261(2) 0.1903(2) 0.0243(13) Uani 1 1 d . . .
H83A H -0.0351 0.1531 0.1996 0.036 Uiso 1 1 calc R . .
H83B H -0.1161 0.1377 0.1487 0.036 Uiso 1 1 calc R . .
H83C H -0.0635 0.0813 0.1896 0.036 Uiso 1 1 calc R . .
C84 C -0.1621(2) 0.0944(2) 0.2272(2) 0.0278(13) Uani 1 1 d . . .
H84A H -0.1758 0.1016 0.2599 0.042 Uiso 1 1 calc R . .
H84B H -0.1502 0.0494 0.2271 0.042 Uiso 1 1 calc R . .
H84C H -0.2019 0.1059 0.1854 0.042 Uiso 1 1 calc R . .
N1S2 N 0.1835(2) -0.0272(2) 0.1262(2) 0.0469(14) Uani 1 1 d . . .
C1S2 C 0.2672(2) 0.0659(2) 0.1883(2) 0.0371(15) Uani 1 1 d . . .
H1S2 H 0.2459 0.0909 0.209 0.056 Uiso 1 1 calc R . .
H2S2 H 0.2747 0.0932 0.1592 0.056 Uiso 1 1 calc R . .
H3S2 H 0.313 0.0486 0.2208 0.056 Uiso 1 1 calc R . .
C2S2 C 0.2198(3) 0.0138(3) 0.1528(2) 0.0295(14) Uani 1 1 d . . .
N1S1 N 0.7517(2) -0.0528(2) 0.6710(2) 0.0439(13) Uani 1 1 d . . .
C1S1 C 0.7827(2) 0.0632(2) 0.7107(2) 0.0351(15) Uani 1 1 d . . .
H1S1 H 0.8047 0.0844 0.6885 0.053 Uiso 1 1 calc R . .
H2S1 H 0.8158 0.0634 0.7566 0.053 Uiso 1 1 calc R . .
H3S1 H 0.739 0.0858 0.7019 0.053 Uiso 1 1 calc R . .
C2S1 C 0.7656(3) -0.0021(3) 0.6886(2) 0.0289(14) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Y Y -2.7962 3.5667 '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'
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
O3 Y1 O2 76.08(9) . . ?
O3 Y1 O1 80.81(9) . . ?
O2 Y1 O1 77.81(10) . . ?
O3 Y1 O2N1 88.08(10) . . ?
O2 Y1 O2N1 125.52(11) . . ?
O1 Y1 O2N1 150.89(10) . . ?
O3 Y1 O1N2 77.13(10) . . ?
O2 Y1 O1N2 146.20(10) . . ?
O1 Y1 O1N2 77.91(10) . . ?
O2N1 Y1 O1N2 73.39(10) . . ?
O3 Y1 O2N3 144.72(10) . . ?
O2 Y1 O2N3 75.83(10) . . ?
O1 Y1 O2N3 72.75(9) . . ?
O2N1 Y1 O2N3 125.89(10) . . ?
O1N2 Y1 O2N3 118.21(10) . . ?
O3 Y1 O1N3 142.64(10) . . ?
O2 Y1 O1N3 83.09(10) . . ?
O1 Y1 O1N3 124.74(10) . . ?
O2N1 Y1 O1N3 79.19(10) . . ?
O1N2 Y1 O1N3 130.37(10) . . ?
O2N3 Y1 O1N3 52.32(10) . . ?
O3 Y1 O2N2 128.37(10) . . ?
O2 Y1 O2N2 154.23(9) . . ?
O1 Y1 O2N2 96.61(10) . . ?
O2N1 Y1 O2N2 69.56(10) . . ?
O1N2 Y1 O2N2 52.38(9) . . ?
O2N3 Y1 O2N2 78.48(10) . . ?
O1N3 Y1 O2N2 79.61(10) . . ?
O3 Y1 O1N1 76.48(10) . . ?
O2 Y1 O1N1 73.42(10) . . ?
O1 Y1 O1N1 146.77(10) . . ?
O2N1 Y1 O1N1 52.15(10) . . ?
O1N2 Y1 O1N1 119.30(10) . . ?
O2N3 Y1 O1N1 114.82(10) . . ?
O1N3 Y1 O1N1 67.93(10) . . ?
O2N2 Y1 O1N1 116.50(10) . . ?
O3 Y1 N1N3 149.83(11) . . ?
O2 Y1 N1N3 74.23(10) . . ?
O1 Y1 N1N3 97.96(11) . . ?
O2N1 Y1 N1N3 104.87(11) . . ?
O1N2 Y1 N1N3 132.42(11) . . ?
O2N3 Y1 N1N3 26.11(10) . . ?
O1N3 Y1 N1N3 26.79(10) . . ?
O2N2 Y1 N1N3 81.79(10) . . ?
O1N1 Y1 N1N3 89.98(11) . . ?
O3 Y1 N1N2 101.93(10) . . ?
O2 Y1 N1N2 166.79(11) . . ?
O1 Y1 N1N2 88.98(10) . . ?
O2N1 Y1 N1N2 67.01(11) . . ?
O1N2 Y1 N1N2 25.86(9) . . ?
O2N3 Y1 N1N2 100.54(10) . . ?
O1N3 Y1 N1N2 104.95(11) . . ?
O2N2 Y1 N1N2 26.70(9) . . ?
O1N1 Y1 N1N2 119.14(10) . . ?
N1N3 Y1 N1N2 108.20(11) . . ?
O3 Y1 N1N1 82.40(10) . . ?
O2 Y1 N1N1 99.40(12) . . ?
O1 Y1 N1N1 163.16(10) . . ?
O2N1 Y1 N1N1 26.21(10) . . ?
O1N2 Y1 N1N1 97.08(11) . . ?
O2N3 Y1 N1N1 123.04(11) . . ?
O1N3 Y1 N1N1 70.71(10) . . ?
O2N2 Y1 N1N1 92.77(11) . . ?
O1N1 Y1 N1N1 25.98(10) . . ?
N1N3 Y1 N1N1 97.20(11) . . ?
N1N2 Y1 N1N1 93.22(11) . . ?
O5 Y2 O4 76.52(10) . . ?
O5 Y2 O6 76.92(10) . . ?
O4 Y2 O6 80.49(10) . . ?
O5 Y2 O1N4 144.99(10) . . ?
O4 Y2 O1N4 75.58(10) . . ?
O6 Y2 O1N4 77.99(10) . . ?
O5 Y2 O1N5 125.74(11) . . ?
O4 Y2 O1N5 88.87(10) . . ?
O6 Y2 O1N5 152.04(10) . . ?
O1N4 Y2 O1N5 74.32(10) . . ?
O5 Y2 O1N6 75.66(10) . . ?
O4 Y2 O1N6 144.84(10) . . ?
O6 Y2 O1N6 72.62(10) . . ?
O1N4 Y2 O1N6 118.93(10) . . ?
O1N5 Y2 O1N6 125.04(10) . . ?
O5 Y2 O2N4 154.09(9) . . ?
O4 Y2 O2N4 127.55(10) . . ?
O6 Y2 O2N4 96.20(10) . . ?
O1N4 Y2 O2N4 52.92(9) . . ?
O1N5 Y2 O2N4 70.02(10) . . ?
O1N6 Y2 O2N4 78.44(10) . . ?
O5 Y2 O2N6 83.61(10) . . ?
O4 Y2 O2N6 143.85(11) . . ?
O6 Y2 O2N6 124.08(10) . . ?
O1N4 Y2 O2N6 131.03(10) . . ?
O1N5 Y2 O2N6 78.59(10) . . ?
O1N6 Y2 O2N6 51.77(10) . . ?
O2N4 Y2 O2N6 79.76(10) . . ?
O5 Y2 O2N5 73.71(10) . . ?
O4 Y2 O2N5 77.73(10) . . ?
O6 Y2 O2N5 146.70(10) . . ?
O1N4 Y2 O2N5 119.71(10) . . ?
O1N5 Y2 O2N5 52.08(10) . . ?
O1N6 Y2 O2N5 113.98(10) . . ?
O2N4 Y2 O2N5 117.05(10) . . ?
O2N6 Y2 O2N5 67.77(10) . . ?
O5 Y2 N1N4 166.50(11) . . ?
O4 Y2 N1N4 100.67(10) . . ?
O6 Y2 N1N4 89.60(11) . . ?
O1N4 Y2 N1N4 26.27(9) . . ?
O1N5 Y2 N1N4 66.91(11) . . ?
O1N6 Y2 N1N4 101.36(10) . . ?
O2N4 Y2 N1N4 27.00(9) . . ?
O2N6 Y2 N1N4 105.09(11) . . ?
O2N5 Y2 N1N4 118.94(10) . . ?
O5 Y2 N1N6 74.82(10) . . ?
O4 Y2 N1N6 150.90(11) . . ?
O6 Y2 N1N6 97.71(11) . . ?
O1N4 Y2 N1N6 132.81(11) . . ?
O1N5 Y2 N1N6 103.85(11) . . ?
O1N6 Y2 N1N6 25.89(10) . . ?
O2N4 Y2 N1N6 81.55(10) . . ?
O2N6 Y2 N1N6 26.37(10) . . ?
O2N5 Y2 N1N6 89.49(11) . . ?
N1N4 Y2 N1N6 108.39(11) . . ?
O5 Y2 N1N5 99.63(12) . . ?
O4 Y2 N1N5 83.20(10) . . ?
O6 Y2 N1N5 163.69(10) . . ?
O1N4 Y2 N1N5 97.63(11) . . ?
O1N5 Y2 N1N5 26.17(10) . . ?
O1N6 Y2 N1N5 122.39(11) . . ?
O2N4 Y2 N1N5 93.44(11) . . ?
O2N6 Y2 N1N5 70.62(10) . . ?
O2N5 Y2 N1N5 25.92(10) . . ?
N1N4 Y2 N1N5 93.08(12) . . ?
N1N6 Y2 N1N5 96.70(12) . . ?
O1 P1 N4 117.98(18) . . ?
O1 P1 C13 110.89(18) . . ?
N4 P1 C13 107.7(2) . . ?
O1 P1 C1 108.80(19) . . ?
N4 P1 C1 105.53(19) . . ?
C13 P1 C1 105.1(2) . . ?
O2 P2 C25 106.54(19) . . ?
O2 P2 C8 117.44(18) . . ?
C25 P2 C8 106.09(19) . . ?
O2 P2 C2 113.70(18) . . ?
C25 P2 C2 103.7(2) . . ?
C8 P2 C2 108.2(2) . . ?
O3 P3 N3 117.29(18) . . ?
O3 P3 C19 106.67(19) . . ?
N3 P3 C19 105.19(19) . . ?
O3 P3 C7 113.31(18) . . ?
N3 P3 C7 108.9(2) . . ?
C19 P3 C7 104.3(2) . . ?
O4 P4 N2 118.30(18) . . ?
O4 P4 C55 106.69(19) . . ?
N2 P4 C55 107.02(19) . . ?
O4 P4 C43 113.34(18) . . ?
N2 P4 C43 105.5(2) . . ?
C55 P4 C43 105.1(2) . . ?
O5 P5 C67 104.59(19) . . ?
O5 P5 C44 118.82(19) . . ?
C67 P5 C44 106.2(2) . . ?
O5 P5 C50 112.64(19) . . ?
C67 P5 C50 108.0(2) . . ?
C44 P5 C50 106.1(2) . . ?
O6 P6 N1 117.75(19) . . ?
O6 P6 C61 110.06(18) . . ?
N1 P6 C61 107.9(2) . . ?
O6 P6 C49 109.20(19) . . ?
N1 P6 C49 105.50(19) . . ?
C61 P6 C49 105.7(2) . . ?
P1 O1 Y1 152.25(16) . . ?
P2 O2 Y1 133.82(17) . . ?
P3 O3 Y1 158.24(17) . . ?
P4 O4 Y2 155.57(17) . . ?
P5 O5 Y2 138.28(18) . . ?
P6 O6 Y2 154.37(16) . . ?
N1N1 O1N1 Y1 94.6(3) . . ?
N1N1 O2N1 Y1 97.6(3) . . ?
N1N2 O1N2 Y1 97.2(2) . . ?
N1N2 O2N2 Y1 94.2(2) . . ?
N1N3 O2N3 Y1 94.6(2) . . ?
N1N3 O1N3 Y1 93.5(2) . . ?
N1N4 O1N4 Y2 97.0(2) . . ?
N1N4 O2N4 Y2 92.6(2) . . ?
N1N5 O1N5 Y2 97.4(3) . . ?
N1N5 O2N5 Y2 94.9(3) . . ?
N1N6 O1N6 Y2 95.3(3) . . ?
N1N6 O2N6 Y2 94.3(3) . . ?
O3N1 N1N1 O1N1 122.7(4) . . ?
O3N1 N1N1 O2N1 121.9(4) . . ?
O1N1 N1N1 O2N1 115.4(4) . . ?
O3N1 N1N1 Y1 176.9(3) . . ?
O1N1 N1N1 Y1 59.4(2) . . ?
O2N1 N1N1 Y1 56.2(2) . . ?
O3N2 N1N2 O1N2 123.5(4) . . ?
O3N2 N1N2 O2N2 121.1(4) . . ?
O1N2 N1N2 O2N2 115.4(4) . . ?
O3N2 N1N2 Y1 170.5(3) . . ?
O1N2 N1N2 Y1 57.0(2) . . ?
O2N2 N1N2 Y1 59.1(2) . . ?
O3N3 N1N3 O2N3 122.8(4) . . ?
O3N3 N1N3 O1N3 120.2(4) . . ?
O2N3 N1N3 O1N3 117.0(4) . . ?
O3N3 N1N3 Y1 166.6(3) . . ?
O2N3 N1N3 Y1 59.2(2) . . ?
O1N3 N1N3 Y1 59.7(2) . . ?
O3N4 N1N4 O1N4 122.8(4) . . ?
O3N4 N1N4 O2N4 121.2(4) . . ?
O1N4 N1N4 O2N4 116.0(4) . . ?
O3N4 N1N4 Y2 169.1(3) . . ?
O1N4 N1N4 Y2 56.7(2) . . ?
O2N4 N1N4 Y2 60.4(2) . . ?
O3N5 N1N5 O2N5 123.0(4) . . ?
O3N5 N1N5 O1N5 121.5(4) . . ?
O2N5 N1N5 O1N5 115.5(4) . . ?
O3N5 N1N5 Y2 177.1(3) . . ?
O2N5 N1N5 Y2 59.2(2) . . ?
O1N5 N1N5 Y2 56.4(2) . . ?
O3N6 N1N6 O1N6 122.7(4) . . ?
O3N6 N1N6 O2N6 120.8(4) . . ?
O1N6 N1N6 O2N6 116.5(4) . . ?
O3N6 N1N6 Y2 167.2(3) . . ?
O1N6 N1N6 Y2 58.8(2) . . ?
O2N6 N1N6 Y2 59.4(2) . . ?
C76 N1 C75 114.0(3) . . ?
C76 N1 P6 117.4(3) . . ?
C75 N1 P6 124.1(3) . . ?
C73 N2 C74 121.5(4) . . ?
C73 N2 P4 119.5(3) . . ?
C74 N2 P4 116.9(3) . . ?
C34 N3 C33 114.3(3) . . ?
C34 N3 P3 127.0(3) . . ?
C33 N3 P3 114.3(3) . . ?
C32 N4 C31 113.6(3) . . ?
C32 N4 P1 118.0(3) . . ?
C31 N4 P1 124.1(3) . . ?
C2 C1 C6 119.1(4) . . ?
C2 C1 P1 124.4(3) . . ?
C6 C1 P1 116.5(3) . . ?
C1 C2 C3 118.5(4) . . ?
C1 C2 P2 126.8(3) . . ?
C3 C2 P2 114.6(3) . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C12 C7 C8 117.8(4) . . ?
C12 C7 P3 112.8(3) . . ?
C8 C7 P3 128.5(3) . . ?
C9 C8 C7 117.2(4) . . ?
C9 C8 P2 112.1(3) . . ?
C7 C8 P2 129.8(3) . . ?
C10 C9 C8 123.0(4) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C9 C10 C11 119.6(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 118.4(4) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C7 123.9(4) . . ?
C11 C12 H12 118 . . ?
C7 C12 H12 118 . . ?
C18 C13 C14 117.8(4) . . ?
C18 C13 P1 121.9(3) . . ?
C14 C13 P1 120.2(4) . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 118.2(5) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 121.6(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C13 120.5(4) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 C24 118.8(4) . . ?
C20 C19 P3 123.7(4) . . ?
C24 C19 P3 117.5(3) . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120 . . ?
C22 C23 H23 120 . . ?
C23 C24 C19 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C26 C25 C30 118.4(4) . . ?
C26 C25 P2 117.5(4) . . ?
C30 C25 P2 123.6(4) . . ?
C25 C26 C27 121.0(5) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 120.2(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.2(5) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 120.3(5) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 120.8(4) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
N4 C31 C35 113.6(4) . . ?
N4 C31 C36 113.2(4) . . ?
C35 C31 C36 111.0(4) . . ?
N4 C31 H31 106.1 . . ?
C35 C31 H31 106.1 . . ?
C36 C31 H31 106.1 . . ?
N4 C32 C37 112.9(3) . . ?
N4 C32 C38 112.2(4) . . ?
C37 C32 C38 109.1(4) . . ?
N4 C32 H32 107.4 . . ?
C37 C32 H32 107.4 . . ?
C38 C32 H32 107.4 . . ?
N3 C33 C40 112.9(4) . . ?
N3 C33 C39 110.8(4) . . ?
C40 C33 C39 111.6(4) . . ?
N3 C33 H33 107.1 . . ?
C40 C33 H33 107.1 . . ?
C39 C33 H33 107.1 . . ?
N3 C34 C41 113.2(4) . . ?
N3 C34 C42 113.7(4) . . ?
C41 C34 C42 111.6(4) . . ?
N3 C34 H34 105.8 . . ?
C41 C34 H34 105.8 . . ?
C42 C34 H34 105.8 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C33 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C42 H42A 109.5 . . ?
C34 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C34 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 118.1(4) . . ?
C48 C43 P4 113.8(3) . . ?
C44 C43 P4 128.0(3) . . ?
C45 C44 C43 117.9(4) . . ?
C45 C44 P5 112.0(3) . . ?
C43 C44 P5 129.2(4) . . ?
C46 C45 C44 122.9(4) . . ?
C46 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
C45 C46 C47 119.3(4) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C46 C47 C48 118.9(4) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 H47 120.6 . . ?
C43 C48 C47 122.8(4) . . ?
C43 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
C50 C49 C54 119.4(4) . . ?
C50 C49 P6 124.9(3) . . ?
C54 C49 P6 115.8(3) . . ?
C49 C50 C51 118.7(4) . . ?
C49 C50 P5 126.2(3) . . ?
C51 C50 P5 115.1(3) . . ?
C52 C51 C50 120.8(4) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 H52 120 . . ?
C51 C52 H52 120 . . ?
C52 C53 C54 120.5(4) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C49 120.4(4) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.8 . . ?
C60 C55 C56 118.6(4) . . ?
C60 C55 P4 118.6(3) . . ?
C56 C55 P4 122.7(4) . . ?
C57 C56 C55 120.2(4) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C58 C57 C56 120.2(4) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C59 120.6(4) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C60 C59 C58 119.1(4) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C59 C60 C55 121.1(4) . . ?
C59 C60 H60 119.5 . . ?
C55 C60 H60 119.5 . . ?
C62 C61 C66 118.7(4) . . ?
C62 C61 P6 119.6(4) . . ?
C66 C61 P6 121.6(3) . . ?
C61 C62 C63 119.9(4) . . ?
C61 C62 H62 120 . . ?
C63 C62 H62 120 . . ?
C64 C63 C62 121.1(4) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C63 C64 C65 118.7(5) . . ?
C63 C64 H64 120.7 . . ?
C65 C64 H64 120.7 . . ?
C66 C65 C64 120.5(5) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C61 121.1(4) . . ?
C65 C66 H66 119.5 . . ?
C61 C66 H66 119.4 . . ?
C68 C67 C72 118.4(4) . . ?
C68 C67 P5 116.1(3) . . ?
C72 C67 P5 125.2(4) . . ?
C69 C68 C67 120.8(5) . . ?
C69 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C68 C69 C70 121.1(5) . . ?
C68 C69 H69 119.4 . . ?
C70 C69 H69 119.4 . . ?
C69 C70 C71 118.4(5) . . ?
C69 C70 H70 120.8 . . ?
C71 C70 H70 120.8 . . ?
C72 C71 C70 120.9(5) . . ?
C72 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
C71 C72 C67 120.1(4) . . ?
C71 C72 H72 119.9 . . ?
C67 C72 H72 119.9 . . ?
N2 C73 C78 115.1(4) . . ?
N2 C73 C77 113.3(4) . . ?
C78 C73 C77 111.2(4) . . ?
N2 C73 H73 105.4 . . ?
C78 C73 H73 105.4 . . ?
C77 C73 H73 105.4 . . ?
N2 C74 C80 115.2(3) . . ?
N2 C74 C79 112.8(4) . . ?
C80 C74 C79 111.0(4) . . ?
N2 C74 H74 105.6 . . ?
C80 C74 H74 105.6 . . ?
C79 C74 H74 105.6 . . ?
N1 C75 C82 114.2(4) . . ?
N1 C75 C81 113.5(4) . . ?
C82 C75 C81 111.5(4) . . ?
N1 C75 H75 105.6 . . ?
C82 C75 H75 105.6 . . ?
C81 C75 H75 105.6 . . ?
N1 C76 C83 112.5(4) . . ?
N1 C76 C84 110.7(4) . . ?
C83 C76 C84 110.3(4) . . ?
N1 C76 H76 107.7 . . ?
C83 C76 H76 107.7 . . ?
C84 C76 H76 107.7 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C74 C80 H80A 109.5 . . ?
C74 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C74 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C75 C81 H81A 109.5 . . ?
C75 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C75 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C75 C82 H82A 109.5 . . ?
C75 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C75 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C76 C83 H83A 109.5 . . ?
C76 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C76 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C76 C84 H84A 109.5 . . ?
C76 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C76 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C2S2 C1S2 H1S2 109.5 . . ?
C2S2 C1S2 H2S2 109.5 . . ?
H1S2 C1S2 H2S2 109.5 . . ?
C2S2 C1S2 H3S2 109.5 . . ?
H1S2 C1S2 H3S2 109.5 . . ?
H2S2 C1S2 H3S2 109.5 . . ?
N1S2 C2S2 C1S2 178.7(6) . . ?
C2S1 C1S1 H1S1 109.5 . . ?
C2S1 C1S1 H2S1 109.5 . . ?
H1S1 C1S1 H2S1 109.5 . . ?
C2S1 C1S1 H3S1 109.5 . . ?
H1S1 C1S1 H3S1 109.5 . . ?
H2S1 C1S1 H3S1 109.5 . . ?
N1S1 C2S1 C1S1 179.4(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
Y1 O3 2.233(3) . ?
Y1 O2 2.250(3) . ?
Y1 O1 2.378(3) . ?
Y1 O2N1 2.412(3) . ?
Y1 O1N2 2.417(3) . ?
Y1 O2N3 2.451(3) . ?
Y1 O1N3 2.459(3) . ?
Y1 O2N2 2.461(3) . ?
Y1 O1N1 2.484(3) . ?
Y1 N1N3 2.842(4) . ?
Y1 N1N2 2.861(4) . ?
Y1 N1N1 2.878(4) . ?
Y2 O5 2.214(3) . ?
Y2 O4 2.268(3) . ?
Y2 O6 2.337(3) . ?
Y2 O1N4 2.389(3) . ?
Y2 O1N5 2.423(3) . ?
Y2 O1N6 2.468(3) . ?
Y2 O2N4 2.471(3) . ?
Y2 O2N6 2.478(3) . ?
Y2 O2N5 2.486(3) . ?
Y2 N1N4 2.837(4) . ?
Y2 N1N6 2.872(4) . ?
Y2 N1N5 2.884(4) . ?
P1 O1 1.513(3) . ?
P1 N4 1.647(4) . ?
P1 C13 1.796(4) . ?
P1 C1 1.818(4) . ?
P2 O2 1.500(3) . ?
P2 C25 1.811(5) . ?
P2 C8 1.817(4) . ?
P2 C2 1.836(4) . ?
P3 O3 1.494(3) . ?
P3 N3 1.641(4) . ?
P3 C19 1.800(4) . ?
P3 C7 1.834(4) . ?
P4 O4 1.501(3) . ?
P4 N2 1.640(4) . ?
P4 C55 1.808(4) . ?
P4 C43 1.844(5) . ?
P5 O5 1.499(3) . ?
P5 C67 1.793(5) . ?
P5 C44 1.809(4) . ?
P5 C50 1.832(4) . ?
P6 O6 1.513(3) . ?
P6 N1 1.642(4) . ?
P6 C61 1.799(4) . ?
P6 C49 1.835(4) . ?
O1N1 N1N1 1.265(5) . ?
O2N1 N1N1 1.282(5) . ?
O3N1 N1N1 1.221(4) . ?
O1N2 N1N2 1.258(4) . ?
O2N2 N1N2 1.289(4) . ?
O3N2 N1N2 1.226(4) . ?
O2N3 N1N3 1.255(4) . ?
O1N3 N1N3 1.284(4) . ?
O3N3 N1N3 1.239(4) . ?
O1N4 N1N4 1.265(4) . ?
O2N4 N1N4 1.289(4) . ?
O3N4 N1N4 1.236(4) . ?
O1N5 N1N5 1.283(5) . ?
O2N5 N1N5 1.266(5) . ?
O3N5 N1N5 1.226(4) . ?
O1N6 N1N6 1.259(5) . ?
O2N6 N1N6 1.279(4) . ?
O3N6 N1N6 1.235(4) . ?
N1 C76 1.499(5) . ?
N1 C75 1.501(5) . ?
N2 C73 1.493(5) . ?
N2 C74 1.502(5) . ?
N3 C34 1.484(5) . ?
N3 C33 1.501(5) . ?
N4 C32 1.497(5) . ?
N4 C31 1.500(5) . ?
C1 C2 1.391(6) . ?
C1 C6 1.406(5) . ?
C2 C3 1.407(5) . ?
C3 C4 1.383(5) . ?
C3 H3 0.95 . ?
C4 C5 1.365(6) . ?
C4 H4 0.95 . ?
C5 C6 1.391(5) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C12 1.386(5) . ?
C7 C8 1.443(5) . ?
C8 C9 1.400(6) . ?
C9 C10 1.386(5) . ?
C9 H9 0.95 . ?
C10 C11 1.388(5) . ?
C10 H10 0.95 . ?
C11 C12 1.384(6) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C18 1.395(6) . ?
C13 C14 1.398(5) . ?
C14 C15 1.382(6) . ?
C14 H14 0.95 . ?
C15 C16 1.378(6) . ?
C15 H15 0.95 . ?
C16 C17 1.392(6) . ?
C16 H16 0.95 . ?
C17 C18 1.371(6) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 C20 1.390(5) . ?
C19 C24 1.395(6) . ?
C20 C21 1.384(6) . ?
C20 H20 0.95 . ?
C21 C22 1.389(6) . ?
C21 H21 0.95 . ?
C22 C23 1.381(6) . ?
C22 H22 0.95 . ?
C23 C24 1.375(6) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 C26 1.373(6) . ?
C25 C30 1.388(6) . ?
C26 C27 1.379(6) . ?
C26 H26 0.95 . ?
C27 C28 1.390(6) . ?
C27 H27 0.95 . ?
C28 C29 1.367(6) . ?
C28 H28 0.95 . ?
C29 C30 1.385(6) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 C35 1.526(6) . ?
C31 C36 1.531(6) . ?
C31 H31 1 . ?
C32 C37 1.528(6) . ?
C32 C38 1.536(5) . ?
C32 H32 1 . ?
C33 C40 1.523(6) . ?
C33 C39 1.538(5) . ?
C33 H33 1 . ?
C34 C41 1.519(6) . ?
C34 C42 1.535(5) . ?
C34 H34 1 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 C48 1.379(5) . ?
C43 C44 1.419(5) . ?
C44 C45 1.394(6) . ?
C45 C46 1.372(6) . ?
C45 H45 0.95 . ?
C46 C47 1.377(5) . ?
C46 H46 0.95 . ?
C47 C48 1.394(6) . ?
C47 H47 0.95 . ?
C48 H48 0.95 . ?
C49 C50 1.395(6) . ?
C49 C54 1.400(5) . ?
C50 C51 1.405(5) . ?
C51 C52 1.390(5) . ?
C51 H51 0.95 . ?
C52 C53 1.356(6) . ?
C52 H52 0.95 . ?
C53 C54 1.393(6) . ?
C53 H53 0.95 . ?
C54 H54 0.95 . ?
C55 C60 1.388(6) . ?
C55 C56 1.403(5) . ?
C56 C57 1.383(5) . ?
C56 H56 0.95 . ?
C57 C58 1.368(6) . ?
C57 H57 0.95 . ?
C58 C59 1.394(6) . ?
C58 H58 0.95 . ?
C59 C60 1.382(5) . ?
C59 H59 0.95 . ?
C60 H60 0.95 . ?
C61 C62 1.387(5) . ?
C61 C66 1.391(6) . ?
C62 C63 1.390(6) . ?
C62 H62 0.95 . ?
C63 C64 1.382(6) . ?
C63 H63 0.95 . ?
C64 C65 1.387(6) . ?
C64 H64 0.95 . ?
C65 C66 1.373(6) . ?
C65 H65 0.95 . ?
C66 H66 0.95 . ?
C67 C68 1.391(6) . ?
C67 C72 1.392(6) . ?
C68 C69 1.365(6) . ?
C68 H68 0.95 . ?
C69 C70 1.382(6) . ?
C69 H69 0.95 . ?
C70 C71 1.386(6) . ?
C70 H70 0.95 . ?
C71 C72 1.380(6) . ?
C71 H71 0.95 . ?
C72 H72 0.95 . ?
C73 C78 1.523(6) . ?
C73 C77 1.523(5) . ?
C73 H73 1 . ?
C74 C80 1.522(6) . ?
C74 C79 1.528(5) . ?
C74 H74 1 . ?
C75 C82 1.512(6) . ?
C75 C81 1.534(5) . ?
C75 H75 1 . ?
C76 C83 1.523(6) . ?
C76 C84 1.532(5) . ?
C76 H76 1 . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 H79A 0.98 . ?
C79 H79B 0.98 . ?
C79 H79C 0.98 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
C82 H82A 0.98 . ?
C82 H82B 0.98 . ?
C82 H82C 0.98 . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
N1S2 C2S2 1.128(6) . ?
C1S2 C2S2 1.454(6) . ?
C1S2 H1S2 0.98 . ?
C1S2 H2S2 0.98 . ?
C1S2 H3S2 0.98 . ?
N1S1 C2S1 1.131(6) . ?
C1S1 C2S1 1.449(6) . ?
C1S1 H1S1 0.98 . ?
C1S1 H2S1 0.98 . ?
C1S1 H3S1 0.98 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139156711
