#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:43:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179761 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/57/7005785.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_7005785
loop_
_publ_author_name
'Kilian, Petr'
'Slawin, Alexandra M. Z.'
_publ_section_title
;
 1,8,9-Substituted anthracenes, intramolecular phosphine donor
 stabilized metaphosphonate and phosphenium.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3289
_journal_page_last               3296
_journal_paper_doi               10.1039/b705286c
_journal_year                    2007
_chemical_formula_moiety         'C30 H47 N2 P3'
_chemical_formula_sum            'C30 H47 N2 P3'
_chemical_formula_weight         528.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   16.7477(9)
_cell_length_b                   16.8248(9)
_cell_length_c                   43.026(2)
_cell_measurement_reflns_used    18007
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.74
_cell_volume                     12123.7(11)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            80212
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9549
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.528
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         10934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0341P)²+43.7765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                9084
_reflns_number_total             10934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705286c.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        12123.8(11)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7005785
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
C1 C 0.8659(2) 0.0840(3) 0.71059(9) 0.0187(9) Uani 1 1 d . . .
C2 C 0.9183(3) 0.1193(3) 0.73077(10) 0.0260(10) Uani 1 1 d . . .
H2A H 0.9453 0.0870 0.7455 0.031 Uiso 1 1 calc R . .
C3 C 0.9339(3) 0.2021(3) 0.73048(10) 0.0283(11) Uani 1 1 d . . .
H3A H 0.9669 0.2251 0.7460 0.034 Uiso 1 1 calc R . .
C4 C 0.9017(3) 0.2482(3) 0.70809(11) 0.0287(10) Uani 1 1 d . . .
H4A H 0.9153 0.3030 0.7071 0.034 Uiso 1 1 calc R . .
C5 C 0.8479(2) 0.2157(3) 0.68606(10) 0.0229(9) Uani 1 1 d . . .
C6 C 0.8149(3) 0.2642(3) 0.66322(11) 0.0272(10) Uani 1 1 d . . .
H6A H 0.8268 0.3194 0.6632 0.033 Uiso 1 1 calc R . .
C7 C 0.7645(3) 0.2334(2) 0.64028(11) 0.0238(10) Uani 1 1 d . . .
C8 C 0.7321(3) 0.2846(3) 0.61684(12) 0.0326(11) Uani 1 1 d . . .
H8A H 0.7466 0.3392 0.6165 0.039 Uiso 1 1 calc R . .
C9 C 0.6810(3) 0.2559(3) 0.59518(11) 0.0347(12) Uani 1 1 d . . .
H9A H 0.6562 0.2912 0.5809 0.042 Uiso 1 1 calc R . .
C10 C 0.6646(3) 0.1737(3) 0.59382(11) 0.0288(10) Uani 1 1 d . . .
H10A H 0.6326 0.1540 0.5773 0.035 Uiso 1 1 calc R . .
C11 C 0.6931(3) 0.1213(2) 0.61548(9) 0.0202(9) Uani 1 1 d . . .
C12 C 0.7390(2) 0.1512(2) 0.64172(9) 0.0169(8) Uani 1 1 d . . .
C13 C 0.7589(2) 0.1063(2) 0.66906(9) 0.0141(8) Uani 1 1 d . . .
C14 C 0.8233(2) 0.1337(2) 0.68825(9) 0.0161(8) Uani 1 1 d . . .
P1 P 0.86099(7) -0.02529(7) 0.70667(3) 0.0232(3) Uani 1 1 d . . .
C15 C 0.9064(3) -0.0587(3) 0.74435(11) 0.0319(11) Uani 1 1 d . . .
H15A H 0.9595 -0.0323 0.7468 0.038 Uiso 1 1 calc R . .
C16 C 0.8534(3) -0.0359(3) 0.77210(11) 0.0347(12) Uani 1 1 d . . .
H16A H 0.8789 -0.0535 0.7914 0.052 Uiso 1 1 calc R . .
H16B H 0.8012 -0.0616 0.7700 0.052 Uiso 1 1 calc R . .
H16C H 0.8464 0.0219 0.7726 0.052 Uiso 1 1 calc R . .
C17 C 0.9185(4) -0.1475(3) 0.74405(13) 0.0516(16) Uani 1 1 d . . .
H17A H 0.9424 -0.1643 0.7638 0.077 Uiso 1 1 calc R . .
H17B H 0.9540 -0.1619 0.7269 0.077 Uiso 1 1 calc R . .
H17C H 0.8668 -0.1740 0.7413 0.077 Uiso 1 1 calc R . .
C18 C 0.9426(3) -0.0370(3) 0.67774(11) 0.0331(11) Uani 1 1 d . . .
H18A H 0.9288 0.0003 0.6605 0.040 Uiso 1 1 calc R . .
C19 C 1.0262(3) -0.0143(4) 0.68745(13) 0.0447(14) Uani 1 1 d . . .
H19A H 1.0629 -0.0230 0.6701 0.067 Uiso 1 1 calc R . .
H19B H 1.0426 -0.0470 0.7052 0.067 Uiso 1 1 calc R . .
H19C H 1.0272 0.0419 0.6934 0.067 Uiso 1 1 calc R . .
C20 C 0.9401(4) -0.1205(3) 0.66301(13) 0.0474(15) Uani 1 1 d . . .
H20A H 0.9832 -0.1255 0.6477 0.071 Uiso 1 1 calc R . .
H20B H 0.8885 -0.1284 0.6527 0.071 Uiso 1 1 calc R . .
H20C H 0.9469 -0.1608 0.6793 0.071 Uiso 1 1 calc R . .
P11 P 0.68851(6) 0.01240(6) 0.60868(2) 0.0187(2) Uani 1 1 d . . .
C21 C 0.6039(3) 0.0016(3) 0.58080(11) 0.0309(11) Uani 1 1 d . . .
H21A H 0.6129 0.0382 0.5628 0.037 Uiso 1 1 calc R . .
C22 C 0.5247(3) 0.0220(3) 0.59595(13) 0.0387(12) Uani 1 1 d . . .
H22A H 0.4816 0.0161 0.5807 0.058 Uiso 1 1 calc R . .
H22B H 0.5261 0.0770 0.6034 0.058 Uiso 1 1 calc R . .
H22C H 0.5151 -0.0139 0.6135 0.058 Uiso 1 1 calc R . .
C23 C 0.6013(3) -0.0847(4) 0.56883(14) 0.0503(15) Uani 1 1 d . . .
H23A H 0.5573 -0.0905 0.5540 0.076 Uiso 1 1 calc R . .
H23B H 0.5932 -0.1209 0.5864 0.076 Uiso 1 1 calc R . .
H23C H 0.6519 -0.0974 0.5585 0.076 Uiso 1 1 calc R . .
C24 C 0.7758(3) 0.0008(3) 0.58164(10) 0.0240(10) Uani 1 1 d . . .
H24A H 0.7727 -0.0545 0.5732 0.029 Uiso 1 1 calc R . .
C25 C 0.8532(3) 0.0053(3) 0.60018(11) 0.0304(11) Uani 1 1 d . . .
H25A H 0.8988 -0.0010 0.5861 0.046 Uiso 1 1 calc R . .
H25B H 0.8540 -0.0372 0.6158 0.046 Uiso 1 1 calc R . .
H25C H 0.8566 0.0570 0.6106 0.046 Uiso 1 1 calc R . .
C26 C 0.7788(3) 0.0561(3) 0.55332(11) 0.0341(11) Uani 1 1 d . . .
H26A H 0.8266 0.0443 0.5410 0.051 Uiso 1 1 calc R . .
H26B H 0.7806 0.1115 0.5603 0.051 Uiso 1 1 calc R . .
H26C H 0.7311 0.0478 0.5405 0.051 Uiso 1 1 calc R . .
P13 P 0.68837(6) 0.02858(6) 0.68360(2) 0.0163(2) Uani 1 1 d . . .
N1 N 0.6939(2) 0.0487(2) 0.72275(8) 0.0285(9) Uani 1 1 d . . .
C27 C 0.6848(3) 0.1260(3) 0.73722(12) 0.0405(13) Uani 1 1 d . . .
H27A H 0.6288 0.1339 0.7431 0.061 Uiso 1 1 calc R . .
H27B H 0.7008 0.1676 0.7225 0.061 Uiso 1 1 calc R . .
H27C H 0.7185 0.1289 0.7558 0.061 Uiso 1 1 calc R . .
C28 C 0.6612(3) -0.0157(4) 0.74207(11) 0.0435(14) Uani 1 1 d . . .
H28A H 0.6842 -0.0125 0.7630 0.065 Uiso 1 1 calc R . .
H28B H 0.6748 -0.0671 0.7328 0.065 Uiso 1 1 calc R . .
H28C H 0.6031 -0.0104 0.7433 0.065 Uiso 1 1 calc R . .
N2 N 0.6000(2) 0.0710(2) 0.67117(9) 0.0225(8) Uani 1 1 d . . .
C29 C 0.5762(3) 0.1534(3) 0.67579(12) 0.0315(11) Uani 1 1 d . . .
H29A H 0.5386 0.1690 0.6595 0.047 Uiso 1 1 calc R . .
H29B H 0.6235 0.1876 0.6749 0.047 Uiso 1 1 calc R . .
H29C H 0.5505 0.1590 0.6961 0.047 Uiso 1 1 calc R . .
C30 C 0.5315(3) 0.0181(3) 0.67573(12) 0.0322(11) Uani 1 1 d . . .
H30A H 0.5142 0.0206 0.6975 0.048 Uiso 1 1 calc R . .
H30B H 0.5469 -0.0365 0.6706 0.048 Uiso 1 1 calc R . .
H30C H 0.4876 0.0348 0.6622 0.048 Uiso 1 1 calc R . .
C31 C 1.1275(2) 0.2855(3) 0.52922(9) 0.0211(9) Uani 1 1 d . . .
C32 C 1.0805(3) 0.3075(3) 0.50437(10) 0.0254(10) Uani 1 1 d . . .
H32A H 1.0562 0.2674 0.4921 0.030 Uiso 1 1 calc R . .
C33 C 1.0675(3) 0.3883(3) 0.49674(11) 0.0300(11) Uani 1 1 d . . .
H33A H 1.0373 0.4015 0.4788 0.036 Uiso 1 1 calc R . .
C34 C 1.0974(3) 0.4465(3) 0.51463(11) 0.0289(11) Uani 1 1 d . . .
H34A H 1.0870 0.5004 0.5095 0.035 Uiso 1 1 calc R . .
C35 C 1.1448(2) 0.4279(3) 0.54130(10) 0.0238(10) Uani 1 1 d . . .
C36 C 1.1732(3) 0.4876(3) 0.56042(11) 0.0276(10) Uani 1 1 d . . .
H36A H 1.1658 0.5414 0.5544 0.033 Uiso 1 1 calc R . .
C37 C 1.2123(3) 0.4708(3) 0.58827(11) 0.0259(10) Uani 1 1 d . . .
C38 C 1.2378(3) 0.5329(3) 0.60892(12) 0.0326(11) Uani 1 1 d . . .
H38A H 1.2302 0.5869 0.6032 0.039 Uiso 1 1 calc R . .
C39 C 1.2721(3) 0.5153(3) 0.63608(12) 0.0344(12) Uani 1 1 d . . .
H39A H 1.2922 0.5569 0.6488 0.041 Uiso 1 1 calc R . .
C40 C 1.2789(3) 0.4349(3) 0.64610(12) 0.0292(10) Uani 1 1 d . . .
H40A H 1.2979 0.4240 0.6665 0.035 Uiso 1 1 calc R . .
C41 C 1.2587(2) 0.3726(2) 0.62695(10) 0.0188(9) Uani 1 1 d . . .
C42 C 1.2307(2) 0.3892(2) 0.59572(10) 0.0200(9) Uani 1 1 d . . .
C43 C 1.2210(2) 0.3303(2) 0.57218(10) 0.0189(9) Uani 1 1 d . . .
C44 C 1.1652(2) 0.3462(3) 0.54778(10) 0.0210(9) Uani 1 1 d . . .
P31 P 1.13120(7) 0.18225(7) 0.54417(3) 0.0237(3) Uani 1 1 d . . .
C45 C 1.0865(3) 0.1217(3) 0.51271(11) 0.0337(11) Uani 1 1 d . . .
H45A H 1.0322 0.1426 0.5076 0.040 Uiso 1 1 calc R . .
C46 C 1.1388(3) 0.1233(3) 0.48344(12) 0.0429(13) Uani 1 1 d . . .
H46A H 1.1137 0.0911 0.4671 0.064 Uiso 1 1 calc R . .
H46B H 1.1916 0.1015 0.4883 0.064 Uiso 1 1 calc R . .
H46C H 1.1444 0.1782 0.4762 0.064 Uiso 1 1 calc R . .
C47 C 1.0792(4) 0.0359(3) 0.52495(13) 0.0460(14) Uani 1 1 d . . .
H47A H 1.0556 0.0022 0.5088 0.069 Uiso 1 1 calc R . .
H47B H 1.0451 0.0353 0.5434 0.069 Uiso 1 1 calc R . .
H47C H 1.1324 0.0157 0.5303 0.069 Uiso 1 1 calc R . .
C48 C 1.0497(3) 0.1935(3) 0.57432(10) 0.0260(10) Uani 1 1 d . . .
H48A H 1.0601 0.2451 0.5851 0.031 Uiso 1 1 calc R . .
C49 C 0.9645(3) 0.1989(3) 0.56135(12) 0.0359(12) Uani 1 1 d . . .
H49A H 0.9266 0.2050 0.5785 0.054 Uiso 1 1 calc R . .
H49B H 0.9520 0.1504 0.5498 0.054 Uiso 1 1 calc R . .
H49C H 0.9604 0.2449 0.5475 0.054 Uiso 1 1 calc R . .
C50 C 1.0564(3) 0.1293(3) 0.59899(11) 0.0371(12) Uani 1 1 d . . .
H50A H 1.0141 0.1364 0.6144 0.056 Uiso 1 1 calc R . .
H50B H 1.1086 0.1331 0.6092 0.056 Uiso 1 1 calc R . .
H50C H 1.0510 0.0769 0.5892 0.056 Uiso 1 1 calc R . .
P41 P 1.24671(7) 0.27038(6) 0.64161(2) 0.0191(2) Uani 1 1 d . . .
C51 C 1.3318(3) 0.2579(3) 0.67004(11) 0.0268(10) Uani 1 1 d . . .
H51A H 1.3794 0.2837 0.6603 0.032 Uiso 1 1 calc R . .
C52 C 1.3520(3) 0.1698(3) 0.67317(12) 0.0357(12) Uani 1 1 d . . .
H52A H 1.3965 0.1633 0.6877 0.054 Uiso 1 1 calc R . .
H52B H 1.3672 0.1485 0.6528 0.054 Uiso 1 1 calc R . .
H52C H 1.3053 0.1410 0.6810 0.054 Uiso 1 1 calc R . .
C53 C 1.3246(3) 0.2928(3) 0.70253(11) 0.0384(12) Uani 1 1 d . . .
H53A H 1.3736 0.2819 0.7142 0.058 Uiso 1 1 calc R . .
H53B H 1.2790 0.2687 0.7132 0.058 Uiso 1 1 calc R . .
H53C H 1.3166 0.3504 0.7011 0.058 Uiso 1 1 calc R . .
C54 C 1.1588(3) 0.2884(3) 0.66807(10) 0.0235(10) Uani 1 1 d . . .
H54A H 1.1757 0.3252 0.6851 0.028 Uiso 1 1 calc R . .
C55 C 1.0881(3) 0.3266(3) 0.65031(11) 0.0309(11) Uani 1 1 d . . .
H55A H 1.0435 0.3353 0.6647 0.046 Uiso 1 1 calc R . .
H55B H 1.0710 0.2911 0.6335 0.046 Uiso 1 1 calc R . .
H55C H 1.1050 0.3776 0.6415 0.046 Uiso 1 1 calc R . .
C56 C 1.1330(3) 0.2094(3) 0.68251(11) 0.0306(11) Uani 1 1 d . . .
H56A H 1.0873 0.2184 0.6963 0.046 Uiso 1 1 calc R . .
H56B H 1.1774 0.1870 0.6945 0.046 Uiso 1 1 calc R . .
H56C H 1.1176 0.1723 0.6660 0.046 Uiso 1 1 calc R . .
P43 P 1.29473(6) 0.24660(6) 0.56848(2) 0.0187(2) Uani 1 1 d . . .
N3 N 1.3121(2) 0.2567(2) 0.52962(8) 0.0257(8) Uani 1 1 d . . .
C57 C 1.3252(3) 0.3295(3) 0.51248(11) 0.0306(11) Uani 1 1 d . . .
H57A H 1.3822 0.3351 0.5079 0.046 Uiso 1 1 calc R . .
H57B H 1.3073 0.3748 0.5250 0.046 Uiso 1 1 calc R . .
H57C H 1.2950 0.3278 0.4930 0.046 Uiso 1 1 calc R . .
C58 C 1.3352(3) 0.1864(3) 0.51192(11) 0.0355(12) Uani 1 1 d . . .
H58A H 1.3119 0.1893 0.4910 0.053 Uiso 1 1 calc R . .
H58B H 1.3155 0.1387 0.5225 0.053 Uiso 1 1 calc R . .
H58C H 1.3935 0.1840 0.5103 0.053 Uiso 1 1 calc R . .
N4 N 1.3757(2) 0.2891(2) 0.58756(9) 0.0248(8) Uani 1 1 d . . .
C59 C 1.4117(3) 0.3648(3) 0.57937(12) 0.0319(11) Uani 1 1 d . . .
H59A H 1.4440 0.3840 0.5968 0.048 Uiso 1 1 calc R . .
H59B H 1.3696 0.4035 0.5747 0.048 Uiso 1 1 calc R . .
H59C H 1.4457 0.3579 0.5610 0.048 Uiso 1 1 calc R . .
C60 C 1.4371(3) 0.2294(3) 0.59450(11) 0.0311(11) Uani 1 1 d . . .
H60A H 1.4714 0.2221 0.5763 0.047 Uiso 1 1 calc R . .
H60B H 1.4114 0.1788 0.5997 0.047 Uiso 1 1 calc R . .
H60C H 1.4695 0.2474 0.6121 0.047 Uiso 1 1 calc R . .
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C14 118.8(4) . . ?
C2 C1 P1 121.2(3) . . ?
C14 C1 P1 119.2(3) . . ?
C1 C2 C3 122.6(4) . . ?
C1 C2 H2A 118.7 . . ?
C3 C2 H2A 118.7 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 C14 119.6(4) . . ?
C4 C5 C14 120.5(4) . . ?
C5 C6 C7 121.3(4) . . ?
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 C12 120.2(4) . . ?
C8 C7 C12 119.5(4) . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 122.3(4) . . ?
C11 C10 H10A 118.8 . . ?
C9 C10 H10A 118.8 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 P11 120.9(3) . . ?
C12 C11 P11 119.0(3) . . ?
C13 C12 C7 117.9(4) . . ?
C13 C12 C11 125.2(4) . . ?
C7 C12 C11 116.9(4) . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 P13 120.5(3) . . ?
C12 C13 P13 119.6(3) . . ?
C13 C14 C5 119.0(4) . . ?
C13 C14 C1 124.2(4) . . ?
C5 C14 C1 116.8(4) . . ?
C1 P1 C18 97.7(2) . . ?
C1 P1 C15 101.6(2) . . ?
C18 P1 C15 104.4(2) . . ?
C17 C15 C16 109.3(4) . . ?
C17 C15 P1 110.1(4) . . ?
C16 C15 P1 111.3(3) . . ?
C17 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
P1 C15 H15A 108.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 111.7(4) . . ?
C19 C18 P1 118.0(3) . . ?
C20 C18 P1 110.6(4) . . ?
C19 C18 H18A 105.1 . . ?
C20 C18 H18A 105.1 . . ?
P1 C18 H18A 105.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 P11 C21 103.2(2) . . ?
C11 P11 C24 99.6(2) . . ?
C21 P11 C24 100.5(2) . . ?
C22 C21 C23 109.4(4) . . ?
C22 C21 P11 111.5(3) . . ?
C23 C21 P11 109.2(3) . . ?
C22 C21 H21A 108.9 . . ?
C23 C21 H21A 108.9 . . ?
P11 C21 H21A 108.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 111.0(4) . . ?
C25 C24 P11 109.4(3) . . ?
C26 C24 P11 117.0(3) . . ?
C25 C24 H24A 106.2 . . ?
C26 C24 H24A 106.2 . . ?
P11 C24 H24A 106.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 P13 N2 105.52(19) . . ?
N1 P13 C13 98.98(18) . . ?
N2 P13 C13 98.58(17) . . ?
C27 N1 C28 112.3(4) . . ?
C27 N1 P13 126.2(3) . . ?
C28 N1 P13 112.9(3) . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 N2 C30 110.3(4) . . ?
C29 N2 P13 125.8(3) . . ?
C30 N2 P13 112.2(3) . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C44 119.4(4) . . ?
C32 C31 P31 122.6(4) . . ?
C44 C31 P31 117.2(3) . . ?
C31 C32 C33 121.7(4) . . ?
C31 C32 H32A 119.2 . . ?
C33 C32 H32A 119.2 . . ?
C34 C33 C32 120.7(4) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C35 120.5(4) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C36 C35 C34 120.7(4) . . ?
C36 C35 C44 119.7(4) . . ?
C34 C35 C44 119.6(4) . . ?
C35 C36 C37 121.7(4) . . ?
C35 C36 H36A 119.1 . . ?
C37 C36 H36A 119.1 . . ?
C36 C37 C38 121.6(4) . . ?
C36 C37 C42 118.9(4) . . ?
C38 C37 C42 119.4(4) . . ?
C39 C38 C37 120.6(4) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C38 C39 C40 120.6(4) . . ?
C38 C39 H39A 119.7 . . ?
C40 C39 H39A 119.7 . . ?
C41 C40 C39 121.5(4) . . ?
C41 C40 H40A 119.2 . . ?
C39 C40 H40A 119.2 . . ?
C40 C41 C42 119.2(4) . . ?
C40 C41 P41 122.2(3) . . ?
C42 C41 P41 117.5(3) . . ?
C43 C42 C37 118.6(4) . . ?
C43 C42 C41 124.1(4) . . ?
C37 C42 C41 117.3(4) . . ?
C42 C43 C44 117.7(4) . . ?
C42 C43 P43 120.4(3) . . ?
C44 C43 P43 120.5(3) . . ?
C43 C44 C31 124.1(4) . . ?
C43 C44 C35 118.3(4) . . ?
C31 C44 C35 117.7(4) . . ?
C45 P31 C31 104.4(2) . . ?
C45 P31 C48 105.4(2) . . ?
C31 P31 C48 96.90(19) . . ?
C46 C45 C47 110.0(4) . . ?
C46 C45 P31 111.1(4) . . ?
C47 C45 P31 107.3(3) . . ?
C46 C45 H45A 109.5 . . ?
C47 C45 H45A 109.5 . . ?
P31 C45 H45A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C48 C49 111.4(4) . . ?
C50 C48 P31 110.7(3) . . ?
C49 C48 P31 115.3(3) . . ?
C50 C48 H48A 106.2 . . ?
C49 C48 H48A 106.2 . . ?
P31 C48 H48A 106.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C41 P41 C54 98.20(19) . . ?
C41 P41 C51 104.1(2) . . ?
C54 P41 C51 102.5(2) . . ?
C53 C51 C52 108.2(4) . . ?
C53 C51 P41 119.5(3) . . ?
C52 C51 P41 109.4(3) . . ?
C53 C51 H51A 106.3 . . ?
C52 C51 H51A 106.3 . . ?
P41 C51 H51A 106.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 C55 110.2(4) . . ?
C56 C54 P41 109.1(3) . . ?
C55 C54 P41 111.5(3) . . ?
C56 C54 H54A 108.7 . . ?
C55 C54 H54A 108.7 . . ?
P41 C54 H54A 108.7 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N3 P43 N4 106.76(19) . . ?
N3 P43 C43 96.93(18) . . ?
N4 P43 C43 99.45(18) . . ?
C57 N3 C58 112.3(3) . . ?
C57 N3 P43 127.6(3) . . ?
C58 N3 P43 118.4(3) . . ?
N3 C57 H57A 109.5 . . ?
N3 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N3 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N3 C58 H58A 109.5 . . ?
N3 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N3 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 N4 C60 111.0(4) . . ?
C59 N4 P43 124.7(3) . . ?
C60 N4 P43 111.1(3) . . ?
N4 C59 H59A 109.5 . . ?
N4 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N4 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N4 C60 H60A 109.5 . . ?
N4 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N4 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
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
C1 C2 1.370(6) . ?
C1 C14 1.461(6) . ?
C1 P1 1.848(4) . ?
C2 C3 1.417(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.349(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.418(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.392(6) . ?
C5 C14 1.443(6) . ?
C6 C7 1.399(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.434(6) . ?
C7 C12 1.449(6) . ?
C8 C9 1.355(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.412(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.369(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.455(6) . ?
C11 P11 1.857(4) . ?
C12 C13 1.437(5) . ?
C13 C14 1.434(5) . ?
C13 P13 1.871(4) . ?
P1 C18 1.859(5) . ?
P1 C15 1.877(5) . ?
C15 C17 1.508(7) . ?
C15 C16 1.535(7) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.510(7) . ?
C18 C20 1.542(7) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
P11 C21 1.865(5) . ?
P11 C24 1.879(4) . ?
C21 C22 1.518(7) . ?
C21 C23 1.541(7) . ?
C21 H21A 1.0000 . ?
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 C25 1.524(6) . ?
C24 C26 1.534(6) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
P13 N1 1.721(4) . ?
P13 N2 1.728(4) . ?
N1 C27 1.451(6) . ?
N1 C28 1.471(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N2 C29 1.456(6) . ?
N2 C30 1.465(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.378(6) . ?
C31 C44 1.440(6) . ?
C31 P31 1.854(4) . ?
C32 C33 1.415(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.342(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.430(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.381(7) . ?
C35 C44 1.445(6) . ?
C36 C37 1.395(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.436(7) . ?
C37 C42 1.442(6) . ?
C38 C39 1.335(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.426(7) . ?
C39 H39A 0.9500 . ?
C40 C41 1.375(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.451(6) . ?
C41 P41 1.842(4) . ?
C42 C43 1.427(6) . ?
C43 C44 1.431(6) . ?
C43 P43 1.879(4) . ?
P31 C45 1.852(5) . ?
P31 C48 1.893(5) . ?
C45 C46 1.534(7) . ?
C45 C47 1.540(7) . ?
C45 H45A 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.519(6) . ?
C48 C49 1.536(6) . ?
C48 H48A 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
P41 C54 1.885(4) . ?
P41 C51 1.890(4) . ?
C51 C53 1.521(7) . ?
C51 C52 1.527(6) . ?
C51 H51A 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.529(6) . ?
C54 C55 1.549(6) . ?
C54 H54A 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
P43 N3 1.706(4) . ?
P43 N4 1.740(4) . ?
N3 C57 1.446(6) . ?
N3 C58 1.459(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N4 C59 1.451(6) . ?
N4 C60 1.468(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C1 C2 C3 -1.1(6) . . . . ?
P1 C1 C2 C3 168.5(3) . . . . ?
C1 C2 C3 C4 -5.7(7) . . . . ?
C2 C3 C4 C5 4.5(7) . . . . ?
C3 C4 C5 C6 179.6(4) . . . . ?
C3 C4 C5 C14 3.4(6) . . . . ?
C4 C5 C6 C7 177.0(4) . . . . ?
C14 C5 C6 C7 -6.7(6) . . . . ?
C5 C6 C7 C8 -179.3(4) . . . . ?
C5 C6 C7 C12 6.4(6) . . . . ?
C6 C7 C8 C9 -177.6(4) . . . . ?
C12 C7 C8 C9 -3.3(7) . . . . ?
C7 C8 C9 C10 -5.6(7) . . . . ?
C8 C9 C10 C11 5.8(8) . . . . ?
C9 C10 C11 C12 2.9(7) . . . . ?
C9 C10 C11 P11 -167.2(4) . . . . ?
C6 C7 C12 C13 7.4(6) . . . . ?
C8 C7 C12 C13 -167.0(4) . . . . ?
C6 C7 C12 C11 -174.1(4) . . . . ?
C8 C7 C12 C11 11.5(6) . . . . ?
C10 C11 C12 C13 167.1(4) . . . . ?
P11 C11 C12 C13 -22.7(5) . . . . ?
C10 C11 C12 C7 -11.3(6) . . . . ?
P11 C11 C12 C7 158.9(3) . . . . ?
C7 C12 C13 C14 -20.5(5) . . . . ?
C11 C12 C13 C14 161.1(4) . . . . ?
C7 C12 C13 P13 146.0(3) . . . . ?
C11 C12 C13 P13 -32.4(5) . . . . ?
C12 C13 C14 C5 20.3(5) . . . . ?
P13 C13 C14 C5 -146.0(3) . . . . ?
C12 C13 C14 C1 -160.4(4) . . . . ?
P13 C13 C14 C1 33.2(5) . . . . ?
C6 C5 C14 C13 -6.7(6) . . . . ?
C4 C5 C14 C13 169.5(4) . . . . ?
C6 C5 C14 C1 174.0(4) . . . . ?
C4 C5 C14 C1 -9.8(6) . . . . ?
C2 C1 C14 C13 -170.7(4) . . . . ?
P1 C1 C14 C13 19.5(5) . . . . ?
C2 C1 C14 C5 8.6(5) . . . . ?
P1 C1 C14 C5 -161.3(3) . . . . ?
C2 C1 P1 C18 -85.3(4) . . . . ?
C14 C1 P1 C18 84.3(3) . . . . ?
C2 C1 P1 C15 21.3(4) . . . . ?
C14 C1 P1 C15 -169.2(3) . . . . ?
C1 P1 C15 C17 -172.2(4) . . . . ?
C18 P1 C15 C17 -71.1(4) . . . . ?
C1 P1 C15 C16 66.3(4) . . . . ?
C18 P1 C15 C16 167.5(4) . . . . ?
C1 P1 C18 C19 64.2(4) . . . . ?
C15 P1 C18 C19 -39.9(5) . . . . ?
C1 P1 C18 C20 -165.5(4) . . . . ?
C15 P1 C18 C20 90.4(4) . . . . ?
C10 C11 P11 C21 -24.8(4) . . . . ?
C12 C11 P11 C21 165.0(3) . . . . ?
C10 C11 P11 C24 78.5(4) . . . . ?
C12 C11 P11 C24 -91.6(3) . . . . ?
C11 P11 C21 C22 -68.1(4) . . . . ?
C24 P11 C21 C22 -170.7(4) . . . . ?
C11 P11 C21 C23 171.0(4) . . . . ?
C24 P11 C21 C23 68.3(4) . . . . ?
C11 P11 C24 C25 76.1(3) . . . . ?
C21 P11 C24 C25 -178.3(3) . . . . ?
C11 P11 C24 C26 -51.2(4) . . . . ?
C21 P11 C24 C26 54.4(4) . . . . ?
C14 C13 P13 N1 28.7(3) . . . . ?
C12 C13 P13 N1 -137.5(3) . . . . ?
C14 C13 P13 N2 136.0(3) . . . . ?
C12 C13 P13 N2 -30.2(3) . . . . ?
N2 P13 N1 C27 -51.3(4) . . . . ?
C13 P13 N1 C27 50.3(4) . . . . ?
N2 P13 N1 C28 93.7(3) . . . . ?
C13 P13 N1 C28 -164.8(3) . . . . ?
N1 P13 N2 C29 53.7(4) . . . . ?
C13 P13 N2 C29 -48.2(4) . . . . ?
N1 P13 N2 C30 -85.4(3) . . . . ?
C13 P13 N2 C30 172.7(3) . . . . ?
C44 C31 C32 C33 -0.6(6) . . . . ?
P31 C31 C32 C33 168.6(3) . . . . ?
C31 C32 C33 C34 -3.6(7) . . . . ?
C32 C33 C34 C35 1.7(7) . . . . ?
C33 C34 C35 C36 -177.5(4) . . . . ?
C33 C34 C35 C44 4.3(6) . . . . ?
C34 C35 C36 C37 173.2(4) . . . . ?
C44 C35 C36 C37 -8.6(6) . . . . ?
C35 C36 C37 C38 -176.5(4) . . . . ?
C35 C36 C37 C42 6.3(6) . . . . ?
C36 C37 C38 C39 177.1(4) . . . . ?
C42 C37 C38 C39 -5.7(7) . . . . ?
C37 C38 C39 C40 -4.6(7) . . . . ?
C38 C39 C40 C41 7.2(7) . . . . ?
C39 C40 C41 C42 0.7(7) . . . . ?
C39 C40 C41 P41 -166.9(4) . . . . ?
C36 C37 C42 C43 10.8(6) . . . . ?
C38 C37 C42 C43 -166.4(4) . . . . ?
C36 C37 C42 C41 -169.6(4) . . . . ?
C38 C37 C42 C41 13.1(6) . . . . ?
C40 C41 C42 C43 168.9(4) . . . . ?
P41 C41 C42 C43 -22.9(5) . . . . ?
C40 C41 C42 C37 -10.6(6) . . . . ?
P41 C41 C42 C37 157.6(3) . . . . ?
C37 C42 C43 C44 -25.2(6) . . . . ?
C41 C42 C43 C44 155.3(4) . . . . ?
C37 C42 C43 P43 141.4(3) . . . . ?
C41 C42 C43 P43 -38.1(5) . . . . ?
C42 C43 C44 C31 -157.0(4) . . . . ?
P43 C43 C44 C31 36.4(5) . . . . ?
C42 C43 C44 C35 22.9(6) . . . . ?
P43 C43 C44 C35 -143.7(3) . . . . ?
C32 C31 C44 C43 -173.8(4) . . . . ?
P31 C31 C44 C43 16.4(5) . . . . ?
C32 C31 C44 C35 6.3(6) . . . . ?
P31 C31 C44 C35 -163.5(3) . . . . ?
C36 C35 C44 C43 -6.2(6) . . . . ?
C34 C35 C44 C43 172.0(4) . . . . ?
C36 C35 C44 C31 173.6(4) . . . . ?
C34 C35 C44 C31 -8.2(6) . . . . ?
C32 C31 P31 C45 15.9(4) . . . . ?
C44 C31 P31 C45 -174.6(3) . . . . ?
C32 C31 P31 C48 -91.9(4) . . . . ?
C44 C31 P31 C48 77.5(3) . . . . ?
C31 P31 C45 C46 65.7(4) . . . . ?
C48 P31 C45 C46 167.2(3) . . . . ?
C31 P31 C45 C47 -174.0(4) . . . . ?
C48 P31 C45 C47 -72.5(4) . . . . ?
C45 P31 C48 C50 93.5(4) . . . . ?
C31 P31 C48 C50 -159.4(3) . . . . ?
C45 P31 C48 C49 -34.1(4) . . . . ?
C31 P31 C48 C49 72.9(4) . . . . ?
C40 C41 P41 C54 64.0(4) . . . . ?
C42 C41 P41 C54 -103.8(3) . . . . ?
C40 C41 P41 C51 -41.2(4) . . . . ?
C42 C41 P41 C51 151.0(3) . . . . ?
C41 P41 C51 C53 79.3(4) . . . . ?
C54 P41 C51 C53 -22.6(4) . . . . ?
C41 P41 C51 C52 -155.3(3) . . . . ?
C54 P41 C51 C52 102.8(3) . . . . ?
C41 P41 C54 C56 177.1(3) . . . . ?
C51 P41 C54 C56 -76.4(3) . . . . ?
C41 P41 C54 C55 55.3(3) . . . . ?
C51 P41 C54 C55 161.7(3) . . . . ?
C42 C43 P43 N3 -129.7(3) . . . . ?
C44 C43 P43 N3 36.6(4) . . . . ?
C42 C43 P43 N4 -21.3(4) . . . . ?
C44 C43 P43 N4 144.9(3) . . . . ?
N4 P43 N3 C57 -58.0(4) . . . . ?
C43 P43 N3 C57 44.0(4) . . . . ?
N4 P43 N3 C58 106.3(4) . . . . ?
C43 P43 N3 C58 -151.6(4) . . . . ?
N3 P43 N4 C59 44.6(4) . . . . ?
C43 P43 N4 C59 -55.6(4) . . . . ?
N3 P43 N4 C60 -92.8(3) . . . . ?
C43 P43 N4 C60 166.9(3) . . . . ?
