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#$Date: 2025-08-20 19:06:18 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/43/4124349.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_4124349
loop_
_publ_author_name
'Hinz, Alexander'
'Schulz, Axel'
'Villinger, Alexander'
_publ_section_title
;
 Tunable Cyclopentane-1,3-diyls Generated by Insertion of Isonitriles into
 Diphosphadiazanediyls.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9953
_journal_page_last               9962
_journal_paper_doi               10.1021/jacs.5b05596
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C59 H61 N3 P2, 0.5 (C6 H6)'
_chemical_formula_sum            'C62 H64 N3 P2'
_chemical_formula_weight         913.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                115.3570(10)
_cell_angle_beta                 103.2090(10)
_cell_angle_gamma                98.0640(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3616(3)
_cell_length_b                   15.5017(4)
_cell_length_c                   15.7423(4)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.98
_cell_measurement_theta_min      2.28
_cell_volume                     2554.80(12)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Nonius Apex X8-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            86313
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_min         2.659
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.7190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       block
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         18467
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0581P)²+0.6192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1309
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12762
_reflns_number_total             18467
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b05596_si_001.cif
_cod_data_source_block           ah153a
_cod_original_cell_volume        2554.80(11)
_cod_database_code               4124349
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.79960(3) 0.50879(2) 0.23970(2) 0.02106(7) Uani 1 1 d . . . . .
C1 C 1.03892(10) 0.54215(8) 0.28513(9) 0.0215(2) Uani 1 1 d . . . . .
N1 N 0.92798(8) 0.47376(7) 0.25041(7) 0.01825(18) Uani 1 1 d . . . . .
P2 P 0.91205(3) 0.38939(2) 0.29583(2) 0.01879(7) Uani 1 1 d . . . . .
C2 C 1.05758(11) 0.64609(9) 0.33285(11) 0.0291(3) Uani 1 1 d . . . . .
N3 N 0.70294(9) 0.23554(8) 0.17967(8) 0.0254(2) Uani 1 1 d . . . . .
C4 C 1.26040(13) 0.67006(12) 0.34613(18) 0.0615(6) Uani 1 1 d . . . . .
H4 H 1.3348 0.7133 0.3669 0.074 Uiso 1 1 calc R U . . .
C5 C 1.24289(12) 0.56885(11) 0.30064(14) 0.0436(4) Uani 1 1 d . . . . .
H5 H 1.3064 0.5424 0.2906 0.052 Uiso 1 1 calc R U . . .
C6 C 1.13434(10) 0.50411(9) 0.26895(10) 0.0256(2) Uani 1 1 d . . . . .
C7 C 0.97161(11) 0.70346(9) 0.36090(9) 0.0244(2) Uani 1 1 d . . . . .
C8 C 0.96936(13) 0.74272(10) 0.45884(10) 0.0325(3) Uani 1 1 d . . . . .
C9 C 0.90834(16) 0.81293(12) 0.49058(12) 0.0429(4) Uani 1 1 d . . . . .
H9 H 0.9056 0.8388 0.5565 0.051 Uiso 1 1 calc R U . . .
C10 C 0.85145(17) 0.84629(13) 0.42883(14) 0.0453(4) Uani 1 1 d . . . . .
C11 C 0.85352(14) 0.80540(12) 0.33246(13) 0.0384(3) Uani 1 1 d . . . . .
H11 H 0.8127 0.8258 0.2887 0.046 Uiso 1 1 calc R U . . .
C12 C 0.91319(12) 0.73540(10) 0.29735(10) 0.0281(3) Uani 1 1 d . . . . .
C13 C 1.03656(17) 0.71441(12) 0.53086(12) 0.0500(5) Uani 1 1 d . . . . .
H13A H 1.0212 0.6421 0.4997 0.075 Uiso 1 1 calc R U . . .
H13B H 1.0130 0.7384 0.5905 0.075 Uiso 1 1 calc R U . . .
H13C H 1.1192 0.7444 0.5493 0.075 Uiso 1 1 calc R U . . .
C14 C 0.7929(2) 0.92803(17) 0.4667(2) 0.0768(7) Uani 1 1 d . . . . .
H14A H 0.8476 0.9924 0.4916 0.115 Uiso 1 1 calc R U . . .
H14B H 0.7669 0.9266 0.5205 0.115 Uiso 1 1 calc R U . . .
H14C H 0.7263 0.9180 0.4125 0.115 Uiso 1 1 calc R U . . .
C15 C 0.91556(15) 0.69654(13) 0.19239(12) 0.0396(3) Uani 1 1 d . . . . .
H15A H 0.8415 0.6486 0.1463 0.059 Uiso 0.54(3) 1 calc R U P A 1
H15B H 0.9778 0.6640 0.1849 0.059 Uiso 0.54(3) 1 calc R U P A 1
H15C H 0.9289 0.7517 0.1777 0.059 Uiso 0.54(3) 1 calc R U P A 1
H15D H 0.8864 0.6241 0.1569 0.059 Uiso 0.46(3) 1 calc R U P A 2
H15E H 0.9950 0.7156 0.1933 0.059 Uiso 0.46(3) 1 calc R U P A 2
H15F H 0.8668 0.7246 0.1586 0.059 Uiso 0.46(3) 1 calc R U P A 2
C16 C 1.13058(10) 0.39728(9) 0.21279(9) 0.0224(2) Uani 1 1 d . . . . .
C17 C 1.09557(11) 0.35151(10) 0.10906(10) 0.0270(3) Uani 1 1 d . . . . .
C18 C 1.11320(13) 0.25921(11) 0.05715(11) 0.0363(3) Uani 1 1 d . . . . .
H18 H 1.0888 0.2278 -0.0133 0.044 Uiso 1 1 calc R U . . .
C19 C 1.16516(14) 0.21178(11) 0.10507(13) 0.0410(4) Uani 1 1 d . . . . .
C20 C 1.19715(13) 0.25694(11) 0.20750(12) 0.0365(3) Uani 1 1 d . . . . .
H20 H 1.2307 0.2239 0.2410 0.044 Uiso 1 1 calc R U . . .
C21 C 1.18154(11) 0.34965(10) 0.26292(10) 0.0271(3) Uani 1 1 d . . . . .
C22 C 1.04363(15) 0.40345(13) 0.05486(12) 0.0429(4) Uani 1 1 d . . . . .
H22A H 1.0198 0.3594 -0.0169 0.064 Uiso 1 1 calc R U . . .
H22B H 1.1010 0.4640 0.0726 0.064 Uiso 1 1 calc R U . . .
H22C H 0.9763 0.4207 0.0737 0.064 Uiso 1 1 calc R U . . .
C23 C 1.1861(2) 0.11241(15) 0.04743(19) 0.0766(7) Uani 1 1 d . . . . .
H23A H 1.1592 0.0919 -0.0237 0.115 Uiso 1 1 calc R U . . .
H23B H 1.1439 0.0630 0.0599 0.115 Uiso 1 1 calc R U . . .
H23C H 1.2689 0.1179 0.0687 0.115 Uiso 1 1 calc R U . . .
C24 C 1.22055(15) 0.39686(13) 0.37436(11) 0.0428(4) Uani 1 1 d . . . . .
H24A H 1.1573 0.4178 0.3984 0.064 Uiso 1 1 calc R U . . .
H24B H 1.2868 0.4547 0.4024 0.064 Uiso 1 1 calc R U . . .
H24C H 1.2429 0.3488 0.3950 0.064 Uiso 1 1 calc R U . . .
C25A C 0.6018(3) 0.3489(3) 0.1053(2) 0.0201(5) Uani 0.754(8) 1 d D . P B 1
C26A C 0.5694(2) 0.2695(2) 0.0079(2) 0.0228(5) Uani 0.754(8) 1 d D . P B 1
C27A C 0.4529(3) 0.2342(3) -0.0504(2) 0.0306(6) Uani 0.754(8) 1 d D . P B 1
H27A H 0.4302 0.1794 -0.1153 0.037 Uiso 0.754(8) 1 calc R U P B 1
C28A C 0.3701(2) 0.2766(3) -0.0166(3) 0.0368(7) Uani 0.754(8) 1 d D . P B 1
H28A H 0.2911 0.2498 -0.0565 0.044 Uiso 0.754(8) 1 calc R U P B 1
C29A C 0.4037(3) 0.3586(3) 0.0758(3) 0.0360(7) Uani 0.754(8) 1 d D . P B 1
H29A H 0.3475 0.3900 0.0981 0.043 Uiso 0.754(8) 1 calc R U P B 1
C30A C 0.5189(3) 0.3968(3) 0.1377(3) 0.0262(5) Uani 0.754(8) 1 d D . P B 1
C31A C 0.6500(3) 0.2220(2) -0.0431(3) 0.0236(5) Uani 0.754(8) 1 d D . P B 1
C32A C 0.7225(6) 0.2743(3) -0.0723(6) 0.0285(6) Uani 0.754(8) 1 d D . P B 1
C33A C 0.7838(7) 0.2239(4) -0.1327(7) 0.0383(7) Uani 0.754(8) 1 d D . P B 1
H33A H 0.8325 0.2592 -0.1527 0.046 Uiso 0.754(8) 1 calc R U P B 1
C34A C 0.7763(4) 0.1248(3) -0.1644(4) 0.0427(7) Uani 0.754(8) 1 d D . P B 1
C35A C 0.7026(4) 0.0740(3) -0.1368(4) 0.0405(7) Uani 0.754(8) 1 d D . P B 1
H35A H 0.6948 0.0052 -0.1596 0.049 Uiso 0.754(8) 1 calc R U P B 1
C36A C 0.6395(4) 0.1204(3) -0.0767(4) 0.0316(6) Uani 0.754(8) 1 d D . P B 1
C37A C 0.7334(6) 0.3821(3) -0.0429(6) 0.0373(7) Uani 0.754(8) 1 d D . P B 1
H37A H 0.7715 0.4002 -0.0834 0.056 Uiso 0.754(8) 1 calc R U P B 1
H37B H 0.7793 0.4231 0.0274 0.056 Uiso 0.754(8) 1 calc R U P B 1
H37C H 0.6564 0.3931 -0.0536 0.056 Uiso 0.754(8) 1 calc R U P B 1
C38A C 0.8434(8) 0.0719(5) -0.2308(7) 0.0703(8) Uani 0.754(8) 1 d D . P B 1
H38A H 0.7984 0.0030 -0.2763 0.105 Uiso 0.754(8) 1 calc R U P B 1
H38B H 0.9170 0.0732 -0.1897 0.105 Uiso 0.754(8) 1 calc R U P B 1
H38C H 0.8582 0.1054 -0.2691 0.105 Uiso 0.754(8) 1 calc R U P B 1
C39A C 0.5624(4) 0.0606(3) -0.0481(4) 0.0421(8) Uani 0.754(8) 1 d D . P B 1
H39A H 0.4865 0.0288 -0.0996 0.063 Uiso 0.754(8) 1 calc R U P B 1
H39B H 0.5537 0.1044 0.0154 0.063 Uiso 0.754(8) 1 calc R U P B 1
H39C H 0.5970 0.0096 -0.0416 0.063 Uiso 0.754(8) 1 calc R U P B 1
C40A C 0.5428(4) 0.4866(2) 0.2352(2) 0.0267(5) Uani 0.754(8) 1 d D . P B 1
C41A C 0.5613(5) 0.5811(3) 0.2422(3) 0.0306(6) Uani 0.754(8) 1 d D . P B 1
C42A C 0.5726(5) 0.6629(3) 0.3315(3) 0.0357(7) Uani 0.754(8) 1 d D . P B 1
H42A H 0.5858 0.7268 0.3359 0.043 Uiso 0.754(8) 1 calc R U P B 1
C43A C 0.5653(7) 0.6541(3) 0.4146(3) 0.0363(6) Uani 0.754(8) 1 d D . P B 1
C44A C 0.5431(9) 0.5597(3) 0.4051(3) 0.0325(6) Uani 0.754(8) 1 d D . P B 1
H44A H 0.5347 0.5519 0.4602 0.039 Uiso 0.754(8) 1 calc R U P B 1
C45A C 0.5326(8) 0.4760(3) 0.3179(3) 0.0285(6) Uani 0.754(8) 1 d D . P B 1
C46A C 0.5692(7) 0.5972(4) 0.1552(3) 0.0437(9) Uani 0.754(8) 1 d D . P B 1
H46A H 0.5084 0.5460 0.0946 0.066 Uiso 0.754(8) 1 calc R U P B 1
H46B H 0.6449 0.5932 0.1470 0.066 Uiso 0.754(8) 1 calc R U P B 1
H46C H 0.5594 0.6627 0.1677 0.066 Uiso 0.754(8) 1 calc R U P B 1
C47A C 0.5786(6) 0.7440(4) 0.5106(3) 0.0528(8) Uani 0.754(8) 1 d D . P B 1
H47A H 0.5671 0.7991 0.4976 0.079 Uiso 0.754(8) 1 calc R U P B 1
H47B H 0.6563 0.7628 0.5571 0.079 Uiso 0.754(8) 1 calc R U P B 1
H47C H 0.5212 0.7286 0.5394 0.079 Uiso 0.754(8) 1 calc R U P B 1
C48A C 0.5146(7) 0.3762(3) 0.3126(5) 0.0378(6) Uani 0.754(8) 1 d D . P B 1
H48A H 0.4377 0.3343 0.2663 0.057 Uiso 0.754(8) 1 calc R U P B 1
H48B H 0.5208 0.3835 0.3787 0.057 Uiso 0.754(8) 1 calc R U P B 1
H48C H 0.5734 0.3453 0.2895 0.057 Uiso 0.754(8) 1 calc R U P B 1
C25B C 0.5958(10) 0.3682(9) 0.1132(8) 0.0201(5) Uani 0.246(8) 1 d D . P B 2
C26B C 0.5608(8) 0.2896(8) 0.0159(8) 0.0228(5) Uani 0.246(8) 1 d D . P B 2
C27B C 0.4431(8) 0.2589(9) -0.0402(8) 0.0306(6) Uani 0.246(8) 1 d D . P B 2
H27B H 0.4159 0.2036 -0.1050 0.037 Uiso 0.246(8) 1 calc R U P B 2
C28B C 0.3676(8) 0.3080(9) -0.0023(8) 0.0368(7) Uani 0.246(8) 1 d D . P B 2
H28B H 0.2885 0.2861 -0.0411 0.044 Uiso 0.246(8) 1 calc R U P B 2
C29B C 0.4044(9) 0.3880(9) 0.0906(8) 0.0360(7) Uani 0.246(8) 1 d D . P B 2
H29B H 0.3513 0.4233 0.1137 0.043 Uiso 0.246(8) 1 calc R U P B 2
C30B C 0.5196(9) 0.4191(9) 0.1525(8) 0.0262(5) Uani 0.246(8) 1 d D . P B 2
C31B C 0.6352(11) 0.2365(7) -0.0375(10) 0.0236(5) Uani 0.246(8) 1 d D . P B 2
C32B C 0.712(2) 0.2866(10) -0.066(2) 0.0285(6) Uani 0.246(8) 1 d D . P B 2
C33B C 0.770(2) 0.2331(11) -0.128(2) 0.0383(7) Uani 0.246(8) 1 d D . P B 2
H33B H 0.8219 0.2676 -0.1458 0.046 Uiso 0.246(8) 1 calc R U P B 2
C34B C 0.7550(14) 0.1326(11) -0.1636(14) 0.0427(7) Uani 0.246(8) 1 d D . P B 2
C35B C 0.6813(14) 0.0860(10) -0.1319(13) 0.0405(7) Uani 0.246(8) 1 d D . P B 2
H35B H 0.6722 0.0173 -0.1530 0.049 Uiso 0.246(8) 1 calc R U P B 2
C36B C 0.6208(13) 0.1346(8) -0.0715(12) 0.0316(6) Uani 0.246(8) 1 d D . P B 2
C37B C 0.723(2) 0.3936(10) -0.0398(19) 0.0373(7) Uani 0.246(8) 1 d D . P B 2
H37D H 0.6936 0.3986 -0.1003 0.056 Uiso 0.246(8) 1 calc R U P B 2
H37E H 0.8045 0.4312 -0.0064 0.056 Uiso 0.246(8) 1 calc R U P B 2
H37F H 0.6786 0.4208 0.0048 0.056 Uiso 0.246(8) 1 calc R U P B 2
C38B C 0.828(3) 0.0777(18) -0.221(2) 0.0703(8) Uani 0.246(8) 1 d D . P B 2
H38D H 0.8427 0.0255 -0.2043 0.105 Uiso 0.246(8) 1 calc R U P B 2
H38E H 0.9021 0.1244 -0.2040 0.105 Uiso 0.246(8) 1 calc R U P B 2
H38F H 0.7877 0.0479 -0.2925 0.105 Uiso 0.246(8) 1 calc R U P B 2
C39B C 0.5384(13) 0.0760(10) -0.0449(14) 0.0421(8) Uani 0.246(8) 1 d D . P B 2
H39D H 0.4587 0.0709 -0.0786 0.063 Uiso 0.246(8) 1 calc R U P B 2
H39E H 0.5538 0.1098 0.0271 0.063 Uiso 0.246(8) 1 calc R U P B 2
H39F H 0.5493 0.0094 -0.0661 0.063 Uiso 0.246(8) 1 calc R U P B 2
C40B C 0.5482(15) 0.5069(7) 0.2512(7) 0.0267(5) Uani 0.246(8) 1 d D . P B 2
C41B C 0.5719(17) 0.6035(8) 0.2633(8) 0.0306(6) Uani 0.246(8) 1 d D . P B 2
C42B C 0.5860(18) 0.6824(9) 0.3538(8) 0.0357(7) Uani 0.246(8) 1 d D . P B 2
H42B H 0.6060 0.7476 0.3619 0.043 Uiso 0.246(8) 1 calc R U P B 2
C43B C 0.572(2) 0.6709(10) 0.4342(10) 0.0363(6) Uani 0.246(8) 1 d D . P B 2
C44B C 0.552(3) 0.5750(10) 0.4212(11) 0.0325(6) Uani 0.246(8) 1 d D . P B 2
H44B H 0.5467 0.5652 0.4759 0.039 Uiso 0.246(8) 1 calc R U P B 2
C45B C 0.539(3) 0.4932(9) 0.3330(10) 0.0285(6) Uani 0.246(8) 1 d D . P B 2
C46B C 0.578(2) 0.6180(14) 0.1746(11) 0.0437(9) Uani 0.246(8) 1 d D . P B 2
H46D H 0.5907 0.5590 0.1248 0.066 Uiso 0.246(8) 1 calc R U P B 2
H46E H 0.6417 0.6760 0.1964 0.066 Uiso 0.246(8) 1 calc R U P B 2
H46F H 0.5052 0.6284 0.1455 0.066 Uiso 0.246(8) 1 calc R U P B 2
C47B C 0.594(2) 0.7577(12) 0.5344(9) 0.0528(8) Uani 0.246(8) 1 d D . P B 2
H47D H 0.6702 0.8031 0.5549 0.079 Uiso 0.246(8) 1 calc R U P B 2
H47E H 0.5930 0.7340 0.5829 0.079 Uiso 0.246(8) 1 calc R U P B 2
H47F H 0.5345 0.7925 0.5309 0.079 Uiso 0.246(8) 1 calc R U P B 2
C48B C 0.515(2) 0.3910(11) 0.3220(17) 0.0378(6) Uani 0.246(8) 1 d D . P B 2
H48D H 0.5074 0.3428 0.2541 0.057 Uiso 0.246(8) 1 calc R U P B 2
H48E H 0.4433 0.3765 0.3358 0.057 Uiso 0.246(8) 1 calc R U P B 2
H48F H 0.5789 0.3869 0.3690 0.057 Uiso 0.246(8) 1 calc R U P B 2
C49 C 0.76263(10) 0.32138(9) 0.20373(8) 0.0201(2) Uani 1 1 d . . . . .
C50 C 0.75221(11) 0.17065(9) 0.20819(9) 0.0255(2) Uani 1 1 d . . . . .
C51 C 0.69956(13) 0.13333(10) 0.26039(10) 0.0312(3) Uani 1 1 d . . . . .
C52 C 0.74238(16) 0.06572(11) 0.28489(12) 0.0414(4) Uani 1 1 d . . . . .
H52 H 0.7072 0.0403 0.3202 0.050 Uiso 1 1 calc R U . . .
C53 C 0.83485(17) 0.03487(12) 0.25899(13) 0.0458(4) Uani 1 1 d . . . . .
H53 H 0.8645 -0.0099 0.2779 0.055 Uiso 1 1 calc R U . . .
C54 C 0.88405(15) 0.06974(11) 0.20520(12) 0.0393(3) Uani 1 1 d . . . . .
H54 H 0.9477 0.0484 0.1873 0.047 Uiso 1 1 calc R U . . .
C55 C 0.84218(12) 0.13582(9) 0.17652(10) 0.0295(3) Uani 1 1 d . . . . .
C56 C 0.60078(15) 0.16766(13) 0.29155(13) 0.0440(4) Uani 1 1 d . . . . .
H56A H 0.5480 0.1719 0.2375 0.066 Uiso 1 1 calc R U . . .
H56B H 0.6303 0.2331 0.3506 0.066 Uiso 1 1 calc R U . . .
H56C H 0.5594 0.1204 0.3070 0.066 Uiso 1 1 calc R U . . .
C57 C 0.89306(13) 0.16577(11) 0.11201(11) 0.0337(3) Uani 1 1 d . . . . .
H57A H 0.9222 0.1125 0.0711 0.050 Uiso 1 1 calc R U . . .
H57B H 0.9567 0.2264 0.1539 0.050 Uiso 1 1 calc R U . . .
H57C H 0.8335 0.1780 0.0689 0.050 Uiso 1 1 calc R U . . .
C58 C 0.80022(11) 0.52649(10) 0.36421(9) 0.0257(2) Uani 1 1 d . . . . .
H58 H 0.7686 0.5736 0.4058 0.031 Uiso 1 1 calc R U . . .
C59 C 0.84987(11) 0.46594(10) 0.38895(9) 0.0246(2) Uani 1 1 d . . . . .
H59 H 0.8531 0.4624 0.4482 0.029 Uiso 1 1 calc R U . . .
C60 C 0.58678(15) 0.07549(12) 0.58103(13) 0.0423(4) Uani 1 1 d . . . . .
H60 H 0.6467 0.1276 0.6370 0.051 Uiso 1 1 calc R U . . .
C61 C 0.57796(14) 0.06258(12) 0.48730(13) 0.0419(4) Uani 1 1 d . . . . .
H61 H 0.6317 0.1057 0.4786 0.050 Uiso 1 1 calc R U . . .
C62 C 0.49084(15) -0.01321(12) 0.40601(13) 0.0429(4) Uani 1 1 d . . . . .
H62 H 0.4845 -0.0224 0.3412 0.051 Uiso 1 1 calc R U . . .
C3 C 1.16745(13) 0.70721(11) 0.36077(16) 0.0519(5) Uani 1 1 d . . . . .
H3 H 1.1786 0.7770 0.3910 0.062 Uiso 1 1 calc R U . . .
N2 N 0.71813(8) 0.38412(8) 0.17151(7) 0.02122(19) 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'
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'
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
N1 P1 N2 91.09(5) .
N1 P1 C58 92.51(5) .
N2 P1 C58 97.04(5) .
C2 C1 C6 118.04(11) .
C2 C1 N1 123.19(10) .
C6 C1 N1 118.76(10) .
C1 N1 P1 122.98(8) .
C1 N1 P2 118.68(7) .
P1 N1 P2 105.29(5) .
N1 P2 C59 93.34(5) .
N1 P2 C49 91.48(5) .
C59 P2 C49 90.00(5) .
C3 C2 C1 119.45(12) .
C3 C2 C7 112.79(11) .
C1 C2 C7 127.76(11) .
C49 N3 C50 121.65(11) .
C5 C4 C3 118.36(14) .
C5 C4 H4 120.8 .
C3 C4 H4 120.8 .
C4 C5 C6 121.75(13) .
C4 C5 H5 119.1 .
C6 C5 H5 119.1 .
C5 C6 C1 120.00(11) .
C5 C6 C16 113.69(11) .
C1 C6 C16 126.15(11) .
C12 C7 C8 119.76(12) .
C12 C7 C2 119.83(12) .
C8 C7 C2 118.95(12) .
C9 C8 C7 118.82(13) .
C9 C8 C13 119.89(14) .
C7 C8 C13 121.20(14) .
C10 C9 C8 122.02(14) .
C10 C9 H9 119.0 .
C8 C9 H9 119.0 .
C11 C10 C9 117.97(13) .
C11 C10 C14 120.65(17) .
C9 C10 C14 121.33(17) .
C10 C11 C12 122.17(13) .
C10 C11 H11 118.9 .
C12 C11 H11 118.9 .
C11 C12 C7 119.22(13) .
C11 C12 C15 119.45(13) .
C7 C12 C15 121.33(12) .
C8 C13 H13A 109.5 .
C8 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C8 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C10 C14 H14A 109.5 .
C10 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C10 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C12 C15 H15A 109.5 .
C12 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C12 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C12 C15 H15D 109.5 .
C12 C15 H15E 109.5 .
H15D C15 H15E 109.5 .
C12 C15 H15F 109.5 .
H15D C15 H15F 109.5 .
H15E C15 H15F 109.5 .
C17 C16 C21 120.08(11) .
C17 C16 C6 118.66(11) .
C21 C16 C6 120.17(11) .
C18 C17 C16 118.99(13) .
C18 C17 C22 120.63(13) .
C16 C17 C22 120.34(13) .
C19 C18 C17 121.91(13) .
C19 C18 H18 119.0 .
C17 C18 H18 119.0 .
C18 C19 C20 118.47(13) .
C18 C19 C23 121.16(17) .
C20 C19 C23 120.37(18) .
C19 C20 C21 121.74(14) .
C19 C20 H20 119.1 .
C21 C20 H20 119.1 .
C20 C21 C16 118.78(12) .
C20 C21 C24 119.74(13) .
C16 C21 C24 121.48(12) .
C17 C22 H22A 109.5 .
C17 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C17 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C19 C23 H23A 109.5 .
C19 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C19 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C21 C24 H24A 109.5 .
C21 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C21 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C30A C25A C26A 119.4(2) .
C30A C25A N2 119.0(2) .
C26A C25A N2 121.5(2) .
C27A C26A C25A 118.6(2) .
C27A C26A C31A 115.4(2) .
C25A C26A C31A 125.8(2) .
C28A C27A C26A 122.0(2) .
C28A C27A H27A 119.0 .
C26A C27A H27A 119.0 .
C29A C28A C27A 118.9(2) .
C29A C28A H28A 120.5 .
C27A C28A H28A 120.5 .
C28A C29A C30A 121.5(2) .
C28A C29A H29A 119.2 .
C30A C29A H29A 119.2 .
C29A C30A C25A 119.2(2) .
C29A C30A C40A 115.6(3) .
C25A C30A C40A 125.2(3) .
C32A C31A C36A 119.4(2) .
C32A C31A C26A 119.8(2) .
C36A C31A C26A 119.9(2) .
C33A C32A C31A 118.8(3) .
C33A C32A C37A 119.0(3) .
C31A C32A C37A 122.1(3) .
C34A C33A C32A 122.4(3) .
C34A C33A H33A 118.8 .
C32A C33A H33A 118.8 .
C33A C34A C35A 118.0(2) .
C33A C34A C38A 121.1(3) .
C35A C34A C38A 120.8(3) .
C34A C35A C36A 122.0(3) .
C34A C35A H35A 119.0 .
C36A C35A H35A 119.0 .
C35A C36A C31A 119.3(2) .
C35A C36A C39A 119.1(2) .
C31A C36A C39A 121.6(2) .
C32A C37A H37A 109.5 .
C32A C37A H37B 109.5 .
H37A C37A H37B 109.5 .
C32A C37A H37C 109.5 .
H37A C37A H37C 109.5 .
H37B C37A H37C 109.5 .
C34A C38A H38A 109.5 .
C34A C38A H38B 109.5 .
H38A C38A H38B 109.5 .
C34A C38A H38C 109.5 .
H38A C38A H38C 109.5 .
H38B C38A H38C 109.5 .
C36A C39A H39A 109.5 .
C36A C39A H39B 109.5 .
H39A C39A H39B 109.5 .
C36A C39A H39C 109.5 .
H39A C39A H39C 109.5 .
H39B C39A H39C 109.5 .
C41A C40A C45A 119.3(2) .
C41A C40A C30A 120.3(2) .
C45A C40A C30A 120.0(2) .
C42A C41A C40A 119.4(2) .
C42A C41A C46A 118.7(3) .
C40A C41A C46A 122.0(2) .
C41A C42A C43A 122.1(3) .
C41A C42A H42A 118.9 .
C43A C42A H42A 118.9 .
C44A C43A C42A 117.7(2) .
C44A C43A C47A 121.3(3) .
C42A C43A C47A 121.0(3) .
C43A C44A C45A 122.2(3) .
C43A C44A H44A 118.9 .
C45A C44A H44A 118.9 .
C44A C45A C40A 119.3(3) .
C44A C45A C48A 120.5(3) .
C40A C45A C48A 120.2(3) .
C41A C46A H46A 109.5 .
C41A C46A H46B 109.5 .
H46A C46A H46B 109.5 .
C41A C46A H46C 109.5 .
H46A C46A H46C 109.5 .
H46B C46A H46C 109.5 .
C43A C47A H47A 109.5 .
C43A C47A H47B 109.5 .
H47A C47A H47B 109.5 .
C43A C47A H47C 109.5 .
H47A C47A H47C 109.5 .
H47B C47A H47C 109.5 .
C45A C48A H48A 109.5 .
C45A C48A H48B 109.5 .
H48A C48A H48B 109.5 .
C45A C48A H48C 109.5 .
H48A C48A H48C 109.5 .
H48B C48A H48C 109.5 .
C30B C25B C26B 122.1(8) .
C30B C25B N2 124.5(7) .
C26B C25B N2 113.1(7) .
C25B C26B C27B 117.6(7) .
C25B C26B C31B 127.2(8) .
C27B C26B C31B 115.1(8) .
C28B C27B C26B 120.6(8) .
C28B C27B H27B 119.7 .
C26B C27B H27B 119.7 .
C29B C28B C27B 121.0(8) .
C29B C28B H28B 119.5 .
C27B C28B H28B 119.5 .
C28B C29B C30B 121.1(8) .
C28B C29B H29B 119.4 .
C30B C29B H29B 119.4 .
C25B C30B C29B 117.3(7) .
C25B C30B C40B 126.9(9) .
C29B C30B C40B 115.7(8) .
C36B C31B C32B 118.8(7) .
C36B C31B C26B 121.5(7) .
C32B C31B C26B 119.1(8) .
C33B C32B C31B 118.8(8) .
C33B C32B C37B 119.6(9) .
C31B C32B C37B 121.3(9) .
C34B C33B C32B 123.3(9) .
C34B C33B H33B 118.3 .
C32B C33B H33B 118.3 .
C33B C34B C35B 116.4(8) .
C33B C34B C38B 122.3(10) .
C35B C34B C38B 120.6(10) .
C36B C35B C34B 123.2(8) .
C36B C35B H35B 118.4 .
C34B C35B H35B 118.4 .
C35B C36B C31B 119.4(7) .
C35B C36B C39B 119.1(8) .
C31B C36B C39B 121.5(8) .
C32B C37B H37D 109.5 .
C32B C37B H37E 109.5 .
H37D C37B H37E 109.5 .
C32B C37B H37F 109.5 .
H37D C37B H37F 109.5 .
H37E C37B H37F 109.5 .
C34B C38B H38D 109.5 .
C34B C38B H38E 109.5 .
H38D C38B H38E 109.5 .
C34B C38B H38F 109.5 .
H38D C38B H38F 109.5 .
H38E C38B H38F 109.5 .
C36B C39B H39D 109.5 .
C36B C39B H39E 109.5 .
H39D C39B H39E 109.5 .
C36B C39B H39F 109.5 .
H39D C39B H39F 109.5 .
H39E C39B H39F 109.5 .
C41B C40B C45B 118.9(7) .
C41B C40B C30B 121.3(8) .
C45B C40B C30B 119.4(8) .
C42B C41B C40B 119.6(8) .
C42B C41B C46B 121.5(9) .
C40B C41B C46B 118.9(9) .
C41B C42B C43B 122.8(9) .
C41B C42B H42B 118.6 .
C43B C42B H42B 118.6 .
C44B C43B C42B 116.4(8) .
C44B C43B C47B 120.6(9) .
C42B C43B C47B 122.4(10) .
C45B C44B C43B 123.3(9) .
C45B C44B H44B 118.4 .
C43B C44B H44B 118.4 .
C44B C45B C40B 118.9(8) .
C44B C45B C48B 121.3(9) .
C40B C45B C48B 119.8(9) .
C41B C46B H46D 109.5 .
C41B C46B H46E 109.5 .
H46D C46B H46E 109.5 .
C41B C46B H46F 109.5 .
H46D C46B H46F 109.5 .
H46E C46B H46F 109.5 .
C43B C47B H47D 109.5 .
C43B C47B H47E 109.5 .
H47D C47B H47E 109.5 .
C43B C47B H47F 109.5 .
H47D C47B H47F 109.5 .
H47E C47B H47F 109.5 .
C45B C48B H48D 109.5 .
C45B C48B H48E 109.5 .
H48D C48B H48E 109.5 .
C45B C48B H48F 109.5 .
H48D C48B H48F 109.5 .
H48E C48B H48F 109.5 .
N3 C49 N2 122.74(10) .
N3 C49 P2 127.46(9) .
N2 C49 P2 109.44(8) .
C55 C50 C51 120.33(12) .
C55 C50 N3 121.59(11) .
C51 C50 N3 117.72(12) .
C52 C51 C50 118.98(14) .
C52 C51 C56 120.33(13) .
C50 C51 C56 120.67(13) .
C53 C52 C51 121.32(14) .
C53 C52 H52 119.3 .
C51 C52 H52 119.3 .
C52 C53 C54 119.34(15) .
C52 C53 H53 120.3 .
C54 C53 H53 120.3 .
C53 C54 C55 121.50(16) .
C53 C54 H54 119.2 .
C55 C54 H54 119.2 .
C54 C55 C50 118.35(13) .
C54 C55 C57 119.40(14) .
C50 C55 C57 122.25(12) .
C51 C56 H56A 109.5 .
C51 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C51 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C55 C57 H57A 109.5 .
C55 C57 H57B 109.5 .
H57A C57 H57B 109.5 .
C55 C57 H57C 109.5 .
H57A C57 H57C 109.5 .
H57B C57 H57C 109.5 .
C59 C58 P1 112.69(9) .
C59 C58 H58 123.7 .
P1 C58 H58 123.7 .
C58 C59 P2 113.00(9) .
C58 C59 H59 123.5 .
P2 C59 H59 123.5 .
C62 C60 C61 120.30(15) 2_656
C62 C60 H60 119.9 2_656
C61 C60 H60 119.9 .
C60 C61 C62 119.83(15) .
C60 C61 H61 120.1 .
C62 C61 H61 120.1 .
C60 C62 C61 119.87(16) 2_656
C60 C62 H62 120.1 2_656
C61 C62 H62 120.1 .
C4 C3 C2 122.37(13) .
C4 C3 H3 118.8 .
C2 C3 H3 118.8 .
C49 N2 C25A 118.68(18) .
C49 N2 C25B 127.7(6) .
C49 N2 P1 114.50(8) .
C25A N2 P1 125.05(16) .
C25B N2 P1 114.3(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 N1 1.7434(10) .
P1 N2 1.7563(11) .
P1 C58 1.8573(13) .
C1 C2 1.4120(17) .
C1 C6 1.4169(16) .
C1 N1 1.4341(15) .
N1 P2 1.7475(10) .
P2 C59 1.8517(13) .
P2 C49 1.8830(12) .
C2 C3 1.395(2) .
C2 C7 1.5029(17) .
N3 C49 1.2743(15) .
N3 C50 1.4206(17) .
C4 C5 1.376(2) .
C4 C3 1.378(2) .
C4 H4 0.9500 .
C5 C6 1.3943(18) .
C5 H5 0.9500 .
C6 C16 1.4939(17) .
C7 C12 1.4006(17) .
C7 C8 1.4032(19) .
C8 C9 1.393(2) .
C8 C13 1.505(2) .
C9 C10 1.388(2) .
C9 H9 0.9500 .
C10 C11 1.379(2) .
C10 C14 1.514(2) .
C11 C12 1.3871(19) .
C11 H11 0.9500 .
C12 C15 1.506(2) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C15 H15D 0.9800 .
C15 H15E 0.9800 .
C15 H15F 0.9800 .
C16 C17 1.3985(18) .
C16 C21 1.4026(18) .
C17 C18 1.389(2) .
C17 C22 1.507(2) .
C18 C19 1.381(2) .
C18 H18 0.9500 .
C19 C20 1.382(2) .
C19 C23 1.512(2) .
C20 C21 1.3946(19) .
C20 H20 0.9500 .
C21 C24 1.503(2) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25A C30A 1.410(3) .
C25A C26A 1.411(3) .
C25A N2 1.435(3) .
C26A C27A 1.401(3) .
C26A C31A 1.498(3) .
C27A C28A 1.378(3) .
C27A H27A 0.9500 .
C28A C29A 1.377(3) .
C28A H28A 0.9500 .
C29A C30A 1.400(3) .
C29A H29A 0.9500 .
C30A C40A 1.493(3) .
C31A C32A 1.405(3) .
C31A C36A 1.405(3) .
C32A C33A 1.397(3) .
C32A C37A 1.507(3) .
C33A C34A 1.378(3) .
C33A H33A 0.9500 .
C34A C35A 1.383(3) .
C34A C38A 1.519(3) .
C35A C36A 1.391(3) .
C35A H35A 0.9500 .
C36A C39A 1.508(3) .
C37A H37A 0.9800 .
C37A H37B 0.9800 .
C37A H37C 0.9800 .
C38A H38A 0.9800 .
C38A H38B 0.9800 .
C38A H38C 0.9800 .
C39A H39A 0.9800 .
C39A H39B 0.9800 .
C39A H39C 0.9800 .
C40A C41A 1.402(3) .
C40A C45A 1.412(3) .
C41A C42A 1.391(3) .
C41A C46A 1.515(3) .
C42A C43A 1.393(3) .
C42A H42A 0.9500 .
C43A C44A 1.386(3) .
C43A C47A 1.507(3) .
C44A C45A 1.389(3) .
C44A H44A 0.9500 .
C45A C48A 1.495(3) .
C46A H46A 0.9800 .
C46A H46B 0.9800 .
C46A H46C 0.9800 .
C47A H47A 0.9800 .
C47A H47B 0.9800 .
C47A H47C 0.9800 .
C48A H48A 0.9800 .
C48A H48B 0.9800 .
C48A H48C 0.9800 .
C25B C30B 1.396(7) .
C25B C26B 1.403(7) .
C25B N2 1.502(11) .
C26B C27B 1.407(7) .
C26B C31B 1.484(7) .
C27B C28B 1.368(8) .
C27B H27B 0.9500 .
C28B C29B 1.366(8) .
C28B H28B 0.9500 .
C29B C30B 1.408(7) .
C29B H29B 0.9500 .
C30B C40B 1.481(7) .
C31B C36B 1.403(7) .
C31B C32B 1.413(7) .
C32B C33B 1.389(7) .
C32B C37B 1.503(7) .
C33B C34B 1.379(7) .
C33B H33B 0.9500 .
C34B C35B 1.389(8) .
C34B C38B 1.516(8) .
C35B C36B 1.379(7) .
C35B H35B 0.9500 .
C36B C39B 1.516(7) .
C37B H37D 0.9800 .
C37B H37E 0.9800 .
C37B H37F 0.9800 .
C38B H38D 0.9800 .
C38B H38E 0.9800 .
C38B H38F 0.9800 .
C39B H39D 0.9800 .
C39B H39E 0.9800 .
C39B H39F 0.9800 .
C40B C41B 1.404(7) .
C40B C45B 1.417(7) .
C41B C42B 1.375(7) .
C41B C46B 1.522(7) .
C42B C43B 1.396(7) .
C42B H42B 0.9500 .
C43B C44B 1.389(7) .
C43B C47B 1.501(8) .
C44B C45B 1.377(7) .
C44B H44B 0.9500 .
C45B C48B 1.496(7) .
C46B H46D 0.9800 .
C46B H46E 0.9800 .
C46B H46F 0.9800 .
C47B H47D 0.9800 .
C47B H47E 0.9800 .
C47B H47F 0.9800 .
C48B H48D 0.9800 .
C48B H48E 0.9800 .
C48B H48F 0.9800 .
C49 N2 1.3966(15) .
C50 C55 1.403(2) .
C50 C51 1.4068(18) .
C51 C52 1.391(2) .
C51 C56 1.499(2) .
C52 C53 1.379(3) .
C52 H52 0.9500 .
C53 C54 1.384(2) .
C53 H53 0.9500 .
C54 C55 1.400(2) .
C54 H54 0.9500 .
C55 C57 1.5021(19) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 C59 1.3321(18) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C60 C62 1.376(2) 2_656
C60 C61 1.377(2) .
C60 H60 0.9500 .
C61 C62 1.380(2) .
C61 H61 0.9500 .
C62 C60 1.376(2) 2_656
C62 H62 0.9500 .
C3 H3 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 C1 N1 P1 13.60(17) . .
C6 C1 N1 P1 -164.85(9) . .
C2 C1 N1 P2 -121.90(12) . .
C6 C1 N1 P2 59.65(14) . .
N2 P1 N1 C1 168.10(9) . .
C58 P1 N1 C1 -94.80(10) . .
N2 P1 N1 P2 -51.50(5) . .
C58 P1 N1 P2 45.59(6) . .
C1 N1 P2 C59 98.44(9) . .
P1 N1 P2 C59 -44.01(6) . .
C1 N1 P2 C49 -171.47(9) . .
P1 N1 P2 C49 46.08(6) . .
C6 C1 C2 C3 1.0(2) . .
N1 C1 C2 C3 -177.46(15) . .
C6 C1 C2 C7 -177.83(13) . .
N1 C1 C2 C7 3.7(2) . .
C3 C4 C5 C6 0.4(3) . .
C4 C5 C6 C1 -1.3(3) . .
C4 C5 C6 C16 174.47(18) . .
C2 C1 C6 C5 0.6(2) . .
N1 C1 C6 C5 179.08(14) . .
C2 C1 C6 C16 -174.65(13) . .
N1 C1 C6 C16 3.9(2) . .
C3 C2 C7 C12 85.50(18) . .
C1 C2 C7 C12 -95.60(18) . .
C3 C2 C7 C8 -80.70(18) . .
C1 C2 C7 C8 98.20(17) . .
C12 C7 C8 C9 0.1(2) . .
C2 C7 C8 C9 166.34(14) . .
C12 C7 C8 C13 -176.54(14) . .
C2 C7 C8 C13 -10.3(2) . .
C7 C8 C9 C10 -1.1(3) . .
C13 C8 C9 C10 175.64(17) . .
C8 C9 C10 C11 2.0(3) . .
C8 C9 C10 C14 -175.47(19) . .
C9 C10 C11 C12 -2.1(3) . .
C14 C10 C11 C12 175.40(19) . .
C10 C11 C12 C7 1.3(2) . .
C10 C11 C12 C15 -177.74(16) . .
C8 C7 C12 C11 -0.2(2) . .
C2 C7 C12 C11 -166.30(13) . .
C8 C7 C12 C15 178.76(14) . .
C2 C7 C12 C15 12.7(2) . .
C5 C6 C16 C17 -94.90(16) . .
C1 C6 C16 C17 80.57(17) . .
C5 C6 C16 C21 73.18(17) . .
C1 C6 C16 C21 -111.35(15) . .
C21 C16 C17 C18 -0.66(18) . .
C6 C16 C17 C18 167.43(12) . .
C21 C16 C17 C22 -178.38(12) . .
C6 C16 C17 C22 -10.29(18) . .
C16 C17 C18 C19 -0.6(2) . .
C22 C17 C18 C19 177.16(14) . .
C17 C18 C19 C20 1.9(2) . .
C17 C18 C19 C23 -178.57(17) . .
C18 C19 C20 C21 -2.0(2) . .
C23 C19 C20 C21 178.41(17) . .
C19 C20 C21 C16 0.9(2) . .
C19 C20 C21 C24 -178.44(15) . .
C17 C16 C21 C20 0.51(19) . .
C6 C16 C21 C20 -167.40(12) . .
C17 C16 C21 C24 179.79(13) . .
C6 C16 C21 C24 11.88(19) . .
C30A C25A C26A C27A -6.1(6) . .
N2 C25A C26A C27A 175.5(3) . .
C30A C25A C26A C31A 169.5(4) . .
N2 C25A C26A C31A -8.9(6) . .
C25A C26A C27A C28A 2.0(6) . .
C31A C26A C27A C28A -174.1(3) . .
C26A C27A C28A C29A 2.6(6) . .
C27A C28A C29A C30A -2.9(6) . .
C28A C29A C30A C25A -1.2(6) . .
C28A C29A C30A C40A 179.3(3) . .
C26A C25A C30A C29A 5.8(6) . .
N2 C25A C30A C29A -175.8(4) . .
C26A C25A C30A C40A -174.8(4) . .
N2 C25A C30A C40A 3.7(6) . .
C27A C26A C31A C32A 105.4(6) . .
C25A C26A C31A C32A -70.3(6) . .
C27A C26A C31A C36A -63.7(5) . .
C25A C26A C31A C36A 120.5(4) . .
C36A C31A C32A C33A -1.2(11) . .
C26A C31A C32A C33A -170.4(7) . .
C36A C31A C32A C37A 177.1(6) . .
C26A C31A C32A C37A 7.9(10) . .
C31A C32A C33A C34A -0.3(14) . .
C37A C32A C33A C34A -178.6(8) . .
C32A C33A C34A C35A 1.7(12) . .
C32A C33A C34A C38A 179.5(9) . .
C33A C34A C35A C36A -1.7(9) . .
C38A C34A C35A C36A -179.5(6) . .
C34A C35A C36A C31A 0.3(7) . .
C34A C35A C36A C39A -178.9(5) . .
C32A C31A C36A C35A 1.1(8) . .
C26A C31A C36A C35A 170.4(4) . .
C32A C31A C36A C39A -179.6(6) . .
C26A C31A C36A C39A -10.4(6) . .
C29A C30A C40A C41A -83.8(6) . .
C25A C30A C40A C41A 96.8(6) . .
C29A C30A C40A C45A 88.2(7) . .
C25A C30A C40A C45A -91.3(7) . .
C45A C40A C41A C42A 2.0(9) . .
C30A C40A C41A C42A 174.0(4) . .
C45A C40A C41A C46A -178.0(7) . .
C30A C40A C41A C46A -6.0(8) . .
C40A C41A C42A C43A -0.6(9) . .
C46A C41A C42A C43A 179.4(6) . .
C41A C42A C43A C44A -1.6(11) . .
C41A C42A C43A C47A 179.6(6) . .
C42A C43A C44A C45A 2.5(13) . .
C47A C43A C44A C45A -178.8(8) . .
C43A C44A C45A C40A -1.1(14) . .
C43A C44A C45A C48A 176.8(9) . .
C41A C40A C45A C44A -1.1(11) . .
C30A C40A C45A C44A -173.2(7) . .
C41A C40A C45A C48A -179.1(7) . .
C30A C40A C45A C48A 8.8(11) . .
C30B C25B C26B C27B -4(2) . .
N2 C25B C26B C27B 170.8(12) . .
C30B C25B C26B C31B 173.4(14) . .
N2 C25B C26B C31B -12(2) . .
C25B C26B C27B C28B 3(2) . .
C31B C26B C27B C28B -174.1(12) . .
C26B C27B C28B C29B 0(2) . .
C27B C28B C29B C30B -4(2) . .
C26B C25B C30B C29B 0(2) . .
N2 C25B C30B C29B -173.4(13) . .
C26B C25B C30B C40B -175.7(13) . .
N2 C25B C30B C40B 11(2) . .
C28B C29B C30B C25B 3(2) . .
C28B C29B C30B C40B 179.9(13) . .
C25B C26B C31B C36B 118.7(17) . .
C27B C26B C31B C36B -64.1(19) . .
C25B C26B C31B C32B -70(2) . .
C27B C26B C31B C32B 107(2) . .
C36B C31B C32B C33B 0(4) . .
C26B C31B C32B C33B -171(2) . .
C36B C31B C32B C37B 175(2) . .
C26B C31B C32B C37B 3(3) . .
C31B C32B C33B C34B 1(5) . .
C37B C32B C33B C34B -173(3) . .
C32B C33B C34B C35B -3(4) . .
C32B C33B C34B C38B -173(3) . .
C33B C34B C35B C36B 3(3) . .
C38B C34B C35B C36B 174(2) . .
C34B C35B C36B C31B -2(3) . .
C34B C35B C36B C39B 177.2(18) . .
C32B C31B C36B C35B 0(3) . .
C26B C31B C36B C35B 171.5(15) . .
C32B C31B C36B C39B -179(2) . .
C26B C31B C36B C39B -7(2) . .
C25B C30B C40B C41B 95(2) . .
C29B C30B C40B C41B -81(2) . .
C25B C30B C40B C45B -92(2) . .
C29B C30B C40B C45B 92(2) . .
C45B C40B C41B C42B 0(3) . .
C30B C40B C41B C42B 173.1(16) . .
C45B C40B C41B C46B -178(2) . .
C30B C40B C41B C46B -5(3) . .
C40B C41B C42B C43B -3(3) . .
C46B C41B C42B C43B 175(2) . .
C41B C42B C43B C44B 5(4) . .
C41B C42B C43B C47B 176(2) . .
C42B C43B C44B C45B -4(5) . .
C47B C43B C44B C45B -175(3) . .
C43B C44B C45B C40B 1(5) . .
C43B C44B C45B C48B -179(3) . .
C41B C40B C45B C44B 1(4) . .
C30B C40B C45B C44B -172(2) . .
C41B C40B C45B C48B -180(2) . .
C30B C40B C45B C48B 7(4) . .
C50 N3 C49 N2 175.93(11) . .
C50 N3 C49 P2 -11.66(18) . .
N1 P2 C49 N3 164.97(12) . .
C59 P2 C49 N3 -101.69(12) . .
N1 P2 C49 N2 -21.79(8) . .
C59 P2 C49 N2 71.54(9) . .
C49 N3 C50 C55 -61.82(17) . .
C49 N3 C50 C51 125.08(13) . .
C55 C50 C51 C52 3.60(19) . .
N3 C50 C51 C52 176.79(12) . .
C55 C50 C51 C56 -177.96(13) . .
N3 C50 C51 C56 -4.77(19) . .
C50 C51 C52 C53 0.0(2) . .
C56 C51 C52 C53 -178.50(16) . .
C51 C52 C53 C54 -1.8(3) . .
C52 C53 C54 C55 0.1(2) . .
C53 C54 C55 C50 3.4(2) . .
C53 C54 C55 C57 -175.64(14) . .
C51 C50 C55 C54 -5.20(19) . .
N3 C50 C55 C54 -178.12(12) . .
C51 C50 C55 C57 173.80(12) . .
N3 C50 C55 C57 0.87(19) . .
N1 P1 C58 C59 -30.85(10) . .
N2 P1 C58 C59 60.56(10) . .
P1 C58 C59 P2 4.11(13) . .
N1 P2 C59 C58 24.44(10) . .
C49 P2 C59 C58 -67.04(10) . .
C62 C60 C61 C62 0.0(3) 2_656 .
C60 C61 C62 C60 0.0(3) . 2_656
C5 C4 C3 C2 1.2(4) . .
C1 C2 C3 C4 -1.9(3) . .
C7 C2 C3 C4 177.1(2) . .
N3 C49 N2 C25A -2.6(2) . .
P2 C49 N2 C25A -176.24(18) . .
N3 C49 N2 C25B 5.6(5) . .
P2 C49 N2 C25B -168.0(5) . .
N3 C49 N2 P1 163.00(10) . .
P2 C49 N2 P1 -10.61(10) . .
C30A C25A N2 C49 115.8(3) . .
C26A C25A N2 C49 -65.8(4) . .
C30A C25A N2 C25B -29(4) . .
C26A C25A N2 C25B 149(4) . .
C30A C25A N2 P1 -48.2(5) . .
C26A C25A N2 P1 130.2(3) . .
C30B C25B N2 C49 106.8(14) . .
C26B C25B N2 C49 -67.5(13) . .
C30B C25B N2 C25A 146(5) . .
C26B C25B N2 C25A -28(3) . .
C30B C25B N2 P1 -50.7(17) . .
C26B C25B N2 P1 135.1(10) . .
N1 P1 N2 C49 37.94(9) . .
C58 P1 N2 C49 -54.72(9) . .
N1 P1 N2 C25A -157.5(2) . .
C58 P1 N2 C25A 109.8(2) . .
N1 P1 N2 C25B -161.5(6) . .
C58 P1 N2 C25B 105.8(6) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139124420
