#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:01:45 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/95/7039519.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_7039519
loop_
_publ_author_name
'Zhao, Minggang'
'Wang, Lixia'
'Li, Pangpang'
'Ma, Jianping'
'Zheng, Wenjun'
_publ_section_title
;
 1,2,4-Diazaphospholide complexes of lanthanum(iii), cerium(iii),
 neodymium(iii), praseodymium(iii), and samarium(iii): synthesis, X-ray
 structural characterization, and magnetic susceptibility studies.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11172
_journal_page_last               11181
_journal_paper_doi               10.1039/c6dt00696e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C61 H62 N6 O3 P3 Pr'
_chemical_formula_weight         1160.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-22 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                104.834(2)
_cell_angle_beta                 110.391(2)
_cell_angle_gamma                93.413(2)
_cell_formula_units_Z            2
_cell_length_a                   14.3728(3)
_cell_length_b                   14.5000(4)
_cell_length_c                   16.1044(4)
_cell_measurement_reflns_used    16857
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.3290
_cell_measurement_theta_min      3.2410
_cell_volume                     2999.83(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0251
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            58336
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.85
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 1.0000
_diffrn_standards_interval_time  9.6150
_diffrn_standards_number         66545
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         11407
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0750P)²+2.9309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                9498
_reflns_number_total             11407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00696e2.cif
_cod_data_source_block           141204-1a
_cod_depositor_comments
'Adding full bibliography for 7039512--7039521.cif.'
_cod_original_cell_volume        2999.83(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7039519
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0594(4) 0.7324(4) 0.8646(4) 0.0651(14) Uani 1 1 d . . .
H1 H 1.0354 0.7670 0.8224 0.078 Uiso 1 1 calc R . .
C2 C 1.1604(5) 0.7248(5) 0.8964(4) 0.0829(18) Uani 1 1 d . . .
H2 H 1.2034 0.7546 0.8758 0.100 Uiso 1 1 calc R . .
C3 C 1.1973(5) 0.6736(6) 0.9579(5) 0.097(2) Uani 1 1 d . . .
H3 H 1.2652 0.6683 0.9792 0.116 Uiso 1 1 calc R . .
C4 C 1.1332(6) 0.6301(6) 0.9880(5) 0.104(3) Uani 1 1 d . . .
H4 H 1.1581 0.5948 1.0295 0.125 Uiso 1 1 calc R . .
C5 C 1.0312(5) 0.6378(5) 0.9577(4) 0.0883(19) Uani 1 1 d . . .
H5 H 0.9888 0.6087 0.9793 0.106 Uiso 1 1 calc R . .
C6 C 0.9934(4) 0.6898(3) 0.8944(3) 0.0556(12) Uani 1 1 d . . .
C7 C 0.8871(4) 0.7018(3) 0.8640(3) 0.0508(11) Uani 1 1 d . . .
C8 C 0.7111(3) 0.7139(3) 0.8284(3) 0.0502(11) Uani 1 1 d . . .
C9 C 0.6031(4) 0.7133(3) 0.8127(3) 0.0515(11) Uani 1 1 d . . .
C10 C 0.5675(5) 0.7016(5) 0.8804(4) 0.0783(17) Uani 1 1 d . . .
H10 H 0.6122 0.6949 0.9356 0.094 Uiso 1 1 calc R . .
C11 C 0.4681(6) 0.7000(6) 0.8666(6) 0.101(2) Uani 1 1 d . . .
H11 H 0.4459 0.6917 0.9124 0.121 Uiso 1 1 calc R . .
C12 C 0.4020(5) 0.7103(5) 0.7879(6) 0.088(2) Uani 1 1 d . . .
H12 H 0.3347 0.7101 0.7800 0.106 Uiso 1 1 calc R . .
C13 C 0.4336(4) 0.7211(4) 0.7190(4) 0.0679(14) Uani 1 1 d . . .
H13 H 0.3879 0.7278 0.6643 0.082 Uiso 1 1 calc R . .
C14 C 0.5337(4) 0.7220(4) 0.7318(3) 0.0567(12) Uani 1 1 d . . .
H14 H 0.5549 0.7286 0.6850 0.068 Uiso 1 1 calc R . .
C15 C 0.6034(4) 0.9793(4) 0.8006(4) 0.0686(14) Uani 1 1 d . . .
H15 H 0.6258 0.9221 0.8085 0.082 Uiso 1 1 calc R . .
C16 C 0.6074(5) 1.0533(5) 0.8773(4) 0.0803(17) Uani 1 1 d . . .
H16 H 0.6335 1.0455 0.9362 0.096 Uiso 1 1 calc R . .
C17 C 0.5737(5) 1.1360(5) 0.8669(5) 0.0851(19) Uani 1 1 d . . .
H17 H 0.5748 1.1843 0.9181 0.102 Uiso 1 1 calc R . .
C18 C 0.5380(6) 1.1488(5) 0.7805(5) 0.094(2) Uani 1 1 d . . .
H18 H 0.5167 1.2066 0.7733 0.112 Uiso 1 1 calc R . .
C19 C 0.5335(5) 1.0762(4) 0.7043(4) 0.0732(16) Uani 1 1 d . . .
H19 H 0.5078 1.0852 0.6459 0.088 Uiso 1 1 calc R . .
C20 C 0.5661(3) 0.9908(3) 0.7128(3) 0.0495(11) Uani 1 1 d . . .
C21 C 0.5572(3) 0.9121(3) 0.6306(3) 0.0459(10) Uani 1 1 d . . .
C22 C 0.5184(3) 0.7820(3) 0.4906(3) 0.0481(10) Uani 1 1 d . . .
C23 C 0.4810(3) 0.7058(3) 0.4000(3) 0.0519(11) Uani 1 1 d . . .
C24 C 0.3833(5) 0.6961(5) 0.3378(4) 0.0865(19) Uani 1 1 d . . .
H24 H 0.3426 0.7407 0.3507 0.104 Uiso 1 1 calc R . .
C25 C 0.3455(6) 0.6192(6) 0.2553(5) 0.103(2) Uani 1 1 d . . .
H25 H 0.2791 0.6123 0.2151 0.124 Uiso 1 1 calc R . .
C26 C 0.4038(6) 0.5553(5) 0.2332(4) 0.0874(19) Uani 1 1 d . . .
H26 H 0.3784 0.5054 0.1778 0.105 Uiso 1 1 calc R . .
C27 C 0.4986(5) 0.5646(5) 0.2923(4) 0.0842(19) Uani 1 1 d . . .
H27 H 0.5386 0.5199 0.2779 0.101 Uiso 1 1 calc R . .
C28 C 0.5387(4) 0.6401(4) 0.3749(4) 0.0682(14) Uani 1 1 d . . .
H28 H 0.6055 0.6461 0.4136 0.082 Uiso 1 1 calc R . .
C29 C 0.8189(4) 0.6323(5) 0.3967(4) 0.0796(18) Uani 1 1 d . . .
H29 H 0.7853 0.6799 0.4184 0.096 Uiso 1 1 calc R . .
C30 C 0.7686(5) 0.5619(6) 0.3119(5) 0.101(2) Uani 1 1 d . . .
H30 H 0.7017 0.5625 0.2772 0.121 Uiso 1 1 calc R . .
C31 C 0.8178(6) 0.4917(6) 0.2795(5) 0.100(2) Uani 1 1 d . . .
H31 H 0.7841 0.4443 0.2232 0.120 Uiso 1 1 calc R . .
C32 C 0.9154(6) 0.4915(5) 0.3296(5) 0.097(2) Uani 1 1 d . . .
H32 H 0.9490 0.4446 0.3067 0.116 Uiso 1 1 calc R . .
C33 C 0.9656(5) 0.5600(4) 0.4139(4) 0.0787(17) Uani 1 1 d . . .
H33 H 1.0322 0.5581 0.4480 0.094 Uiso 1 1 calc R . .
C34 C 0.9179(4) 0.6320(4) 0.4487(3) 0.0560(12) Uani 1 1 d . . .
C35 C 0.9721(3) 0.7065(3) 0.5388(3) 0.0476(10) Uani 1 1 d . . .
C36 C 1.0735(3) 0.8322(3) 0.6774(3) 0.0491(10) Uani 1 1 d . . .
C37 C 1.1466(3) 0.9077(4) 0.7576(4) 0.0580(12) Uani 1 1 d . . .
C38 C 1.2471(4) 0.9190(5) 0.7713(5) 0.0882(19) Uani 1 1 d . . .
H38 H 1.2688 0.8782 0.7295 0.106 Uiso 1 1 calc R . .
C39 C 1.3165(5) 0.9902(7) 0.8466(7) 0.118(3) Uani 1 1 d . . .
H39 H 1.3842 0.9963 0.8550 0.142 Uiso 1 1 calc R . .
C40 C 1.2860(6) 1.0521(7) 0.9092(6) 0.114(3) Uani 1 1 d . . .
H40 H 1.3323 1.1001 0.9595 0.137 Uiso 1 1 calc R . .
C41 C 1.1885(6) 1.0415(6) 0.8960(5) 0.114(3) Uani 1 1 d . . .
H41 H 1.1674 1.0830 0.9378 0.137 Uiso 1 1 calc R . .
C42 C 1.1173(5) 0.9696(5) 0.8210(5) 0.089(2) Uani 1 1 d . . .
H42 H 1.0500 0.9636 0.8139 0.107 Uiso 1 1 calc R . .
C43 C 0.6446(4) 0.5641(4) 0.5750(4) 0.0614(13) Uani 1 1 d . . .
H43A H 0.5891 0.5953 0.5470 0.074 Uiso 1 1 calc R . .
H43B H 0.6435 0.5594 0.6337 0.074 Uiso 1 1 calc R . .
C44 C 0.6376(4) 0.4658(4) 0.5116(5) 0.0739(16) Uani 1 1 d . . .
H44A H 0.5999 0.4621 0.4475 0.089 Uiso 1 1 calc R . .
H44B H 0.6054 0.4160 0.5276 0.089 Uiso 1 1 calc R . .
C45 C 0.7457(5) 0.4548(4) 0.5269(5) 0.088(2) Uani 1 1 d . . .
H45A H 0.7634 0.4015 0.5521 0.105 Uiso 1 1 calc R . .
H45B H 0.7563 0.4429 0.4690 0.105 Uiso 1 1 calc R . .
C46 C 0.8071(4) 0.5479(4) 0.5939(4) 0.0655(14) Uani 1 1 d . . .
H46A H 0.8344 0.5422 0.6562 0.079 Uiso 1 1 calc R . .
H46B H 0.8624 0.5672 0.5772 0.079 Uiso 1 1 calc R . .
C51 C 0.8457(6) 1.0512(4) 0.7598(5) 0.095(2) Uani 1 1 d . A .
H51A H 0.7792 1.0493 0.7149 0.114 Uiso 1 1 calc R . .
H51B H 0.8954 1.0665 0.7352 0.114 Uiso 1 1 calc R . .
C52 C 0.8633(10) 1.1241(6) 0.8498(8) 0.155(4) Uani 1 1 d . . .
H52A H 0.9098 1.1804 0.8589 0.186 Uiso 1 1 calc R . .
H52B H 0.8005 1.1445 0.8507 0.186 Uiso 1 1 calc R . .
C53 C 0.9045(8) 1.0797(6) 0.9214(6) 0.136(4) Uani 1 1 d . . .
H53A H 0.8758 1.0982 0.9683 0.163 Uiso 1 1 calc R . .
H53B H 0.9769 1.0993 0.9506 0.163 Uiso 1 1 calc R . .
C54 C 0.8788(6) 0.9750(5) 0.8764(4) 0.094(2) Uani 1 1 d . A .
H54A H 0.9355 0.9436 0.9013 0.112 Uiso 1 1 calc R . .
H54B H 0.8219 0.9483 0.8870 0.112 Uiso 1 1 calc R . .
C55 C 0.404(5) 0.494(3) 0.991(3) 0.163(5) Uani 0.50 1 d PGDU . .
H55A H 0.3327 0.4836 0.9775 0.195 Uiso 0.50 1 d PR . .
C56' C 0.464(5) 0.578(3) 1.056(3) 0.163(5) Uani 0.50 1 d PGU . .
H56A H 0.4353 0.6263 1.0879 0.195 Uiso 0.50 1 d PR . .
C57' C 0.567(5) 0.593(3) 1.076(3) 0.162(5) Uani 0.50 1 d PGU . .
H57A H 0.6091 0.6508 1.1206 0.195 Uiso 0.50 1 d PR . .
C55' C 0.609(5) 0.523(3) 1.030(3) 0.159(5) Uani 0.50 1 d PGU . .
H55B H 0.6804 0.5328 1.0436 0.190 Uiso 0.50 1 d PR . .
C56 C 0.549(6) 0.438(3) 0.965(3) 0.162(5) Uani 0.50 1 d PGDU . .
H56B H 0.5778 0.3902 0.9338 0.195 Uiso 0.50 1 d PR . .
C57 C 0.446(6) 0.424(3) 0.946(3) 0.169(5) Uani 0.50 1 d PGDU . .
C58 C 0.384(2) 0.3316(17) 0.8692(15) 0.177(6) Uani 0.50 1 d PDU . .
H58A H 0.4268 0.2952 0.8438 0.266 Uiso 0.50 1 calc PR . .
H58B H 0.3303 0.3441 0.8201 0.266 Uiso 0.50 1 calc PR . .
H58C H 0.3568 0.2952 0.8999 0.266 Uiso 0.50 1 calc PR . .
C59 C 0.9432(8) 0.6527(7) 0.1726(6) 0.124(3) Uani 0.50 1 d PGDU . .
H59 H 0.8915 0.6220 0.1158 0.149 Uiso 0.50 1 calc PR . .
C60 C 1.0321(9) 0.6152(7) 0.1989(8) 0.124(3) Uani 0.50 1 d PGDU . .
H60 H 1.0399 0.5594 0.1597 0.149 Uiso 0.50 1 calc PR . .
C61 C 1.1094(8) 0.6611(8) 0.2837(8) 0.125(3) Uani 0.50 1 d PGDU . .
H61 H 1.1689 0.6360 0.3013 0.150 Uiso 0.50 1 calc PR . .
C62 C 1.0977(8) 0.7446(8) 0.3423(6) 0.121(3) Uani 0.50 1 d PGDU . .
H62 H 1.1494 0.7753 0.3990 0.146 Uiso 0.50 1 calc PR . .
C63 C 1.0088(9) 0.7821(7) 0.3160(6) 0.121(3) Uani 0.50 1 d PGDU . .
H63 H 1.0010 0.8380 0.3552 0.145 Uiso 0.50 1 calc PR . .
C64 C 0.9316(7) 0.7362(7) 0.2312(7) 0.129(3) Uani 0.50 1 d PGDU . .
C65 C 0.8370(10) 0.7761(11) 0.2031(11) 0.153(4) Uani 0.50 1 d PDU . .
H65A H 0.8396 0.8313 0.2524 0.230 Uiso 0.50 1 calc PR . .
H65B H 0.7812 0.7277 0.1903 0.230 Uiso 0.50 1 calc PR . .
H65C H 0.8286 0.7952 0.1484 0.230 Uiso 0.50 1 calc PR . .
N1 N 0.8478(3) 0.7383(3) 0.7934(3) 0.0488(9) Uani 1 1 d . . .
N2 N 0.7481(3) 0.7451(3) 0.7726(2) 0.0479(9) Uani 1 1 d . . .
N3 N 0.6336(2) 0.8642(2) 0.6307(2) 0.0416(8) Uani 1 1 d . . .
N4 N 0.6118(2) 0.7900(2) 0.5513(2) 0.0417(8) Uani 1 1 d . . .
N5 N 0.9770(2) 0.8173(3) 0.6671(2) 0.0453(8) Uani 1 1 d . . .
N6 N 0.9195(2) 0.7459(3) 0.5884(3) 0.0447(8) Uani 1 1 d . . .
O1 O 0.7392(2) 0.6173(2) 0.5883(2) 0.0488(7) Uani 1 1 d . . .
O2 O 0.7989(2) 0.9055(3) 0.5449(3) 0.0618(9) Uani 1 1 d D . .
O3 O 0.8541(3) 0.9601(2) 0.7792(2) 0.0639(9) Uani 1 1 d . . .
P1 P 0.79984(11) 0.67344(12) 0.91172(9) 0.0655(4) Uani 1 1 d . . .
P2 P 0.44973(9) 0.86730(10) 0.52895(9) 0.0601(3) Uani 1 1 d . . .
P3 P 1.10007(9) 0.75551(11) 0.58751(11) 0.0625(4) Uani 1 1 d . . .
Pr1 Pr 0.793900(15) 0.800081(16) 0.655275(15) 0.03807(10) Uani 1 1 d . A .
C47 C 0.7206(11) 0.9518(16) 0.4969(14) 0.095(4) Uani 0.55(3) 1 d PDU A 1
H47A H 0.7066 1.0017 0.5419 0.114 Uiso 0.55(3) 1 calc PR A 1
H47B H 0.6597 0.9045 0.4617 0.114 Uiso 0.55(3) 1 calc PR A 1
C48 C 0.7482(11) 0.9962(17) 0.4322(15) 0.102(4) Uani 0.55(3) 1 d PDU A 1
H48A H 0.7574 1.0663 0.4537 0.122 Uiso 0.55(3) 1 calc PR A 1
H48B H 0.6976 0.9733 0.3698 0.122 Uiso 0.55(3) 1 calc PR A 1
C49 C 0.8473(13) 0.9606(19) 0.4367(17) 0.104(4) Uani 0.55(3) 1 d PDU A 1
H49A H 0.8361 0.9025 0.3861 0.125 Uiso 0.55(3) 1 calc PR A 1
H49B H 0.8941 1.0098 0.4342 0.125 Uiso 0.55(3) 1 calc PR A 1
C50 C 0.8866(10) 0.9397(19) 0.5300(16) 0.097(5) Uani 0.55(3) 1 d PDU A 1
H50A H 0.9298 0.8908 0.5287 0.117 Uiso 0.55(3) 1 calc PR A 1
H50B H 0.9249 0.9979 0.5792 0.117 Uiso 0.55(3) 1 calc PR A 1
C47' C 0.7071(10) 0.911(2) 0.4722(15) 0.095(5) Uani 0.45(3) 1 d PDU A 2
H47C H 0.6667 0.9526 0.4972 0.114 Uiso 0.45(3) 1 calc PR A 2
H47D H 0.6673 0.8478 0.4370 0.114 Uiso 0.45(3) 1 calc PR A 2
C49' C 0.8558(12) 1.006(2) 0.4720(18) 0.101(5) Uani 0.45(3) 1 d PDU A 2
H49C H 0.8591 1.0694 0.5134 0.121 Uiso 0.45(3) 1 calc PR A 2
H49D H 0.8949 1.0119 0.4347 0.121 Uiso 0.45(3) 1 calc PR A 2
C50' C 0.8844(13) 0.930(2) 0.523(2) 0.099(6) Uani 0.45(3) 1 d PDU A 2
H50C H 0.8974 0.8738 0.4835 0.119 Uiso 0.45(3) 1 calc PR A 2
H50D H 0.9441 0.9564 0.5789 0.119 Uiso 0.45(3) 1 calc PR A 2
C48' C 0.7478(14) 0.9549(18) 0.4138(15) 0.098(5) Uani 0.45(3) 1 d PDU A 2
H48C H 0.7063 1.0006 0.3918 0.118 Uiso 0.45(3) 1 calc PR A 2
H48D H 0.7465 0.9045 0.3603 0.118 Uiso 0.45(3) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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
C6 C1 C2 121.4(6) . .
C6 C1 H1 119.3 . .
C2 C1 H1 119.3 . .
C3 C2 C1 120.4(7) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 119.3(6) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C3 C4 C5 121.2(7) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C4 C5 C6 119.4(7) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C1 C6 C5 118.3(5) . .
C1 C6 C7 121.4(5) . .
C5 C6 C7 120.3(5) . .
N1 C7 C6 119.9(4) . .
N1 C7 P1 113.2(3) . .
C6 C7 P1 126.9(4) . .
N2 C8 C9 119.3(4) . .
N2 C8 P1 113.7(3) . .
C9 C8 P1 127.0(4) . .
C14 C9 C10 117.3(5) . .
C14 C9 C8 122.6(4) . .
C10 C9 C8 120.2(5) . .
C11 C10 C9 120.9(6) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C12 C11 C10 120.9(6) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C11 C12 C13 120.2(6) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C12 C13 C14 119.3(6) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
C9 C14 C13 121.4(5) . .
C9 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C20 C15 C16 120.1(5) . .
C20 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 120.7(6) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 119.7(6) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C18 C19 120.1(6) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C20 C19 C18 121.3(6) . .
C20 C19 H19 119.3 . .
C18 C19 H19 119.3 . .
C19 C20 C15 118.1(5) . .
C19 C20 C21 120.9(4) . .
C15 C20 C21 121.0(4) . .
N3 C21 C20 120.4(4) . .
N3 C21 P2 113.5(3) . .
C20 C21 P2 126.0(3) . .
N4 C22 C23 120.4(4) . .
N4 C22 P2 114.0(3) . .
C23 C22 P2 125.6(3) . .
C28 C23 C24 117.0(5) . .
C28 C23 C22 122.6(4) . .
C24 C23 C22 120.4(5) . .
C23 C24 C25 120.3(6) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C26 C25 C24 121.2(6) . .
C26 C25 H25 119.4 . .
C24 C25 H25 119.4 . .
C27 C26 C25 119.0(6) . .
C27 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
C26 C27 C28 121.3(6) . .
C26 C27 H27 119.3 . .
C28 C27 H27 119.3 . .
C23 C28 C27 121.1(5) . .
C23 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
C34 C29 C30 120.6(6) . .
C34 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C31 C30 C29 119.9(7) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C32 C31 C30 119.9(6) . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C33 120.7(6) . .
C31 C32 H32 119.7 . .
C33 C32 H32 119.7 . .
C32 C33 C34 120.8(6) . .
C32 C33 H33 119.6 . .
C34 C33 H33 119.6 . .
C29 C34 C33 118.1(5) . .
C29 C34 C35 121.0(4) . .
C33 C34 C35 120.9(5) . .
N6 C35 C34 118.6(4) . .
N6 C35 P3 114.2(3) . .
C34 C35 P3 127.2(3) . .
N5 C36 C37 120.6(4) . .
N5 C36 P3 113.7(3) . .
C37 C36 P3 125.8(3) . .
C38 C37 C42 117.8(5) . .
C38 C37 C36 120.5(5) . .
C42 C37 C36 121.7(5) . .
C37 C38 C39 121.0(7) . .
C37 C38 H38 119.5 . .
C39 C38 H38 119.5 . .
C40 C39 C38 120.6(7) . .
C40 C39 H39 119.7 . .
C38 C39 H39 119.7 . .
C41 C40 C39 118.6(7) . .
C41 C40 H40 120.7 . .
C39 C40 H40 120.7 . .
C40 C41 C42 121.8(8) . .
C40 C41 H41 119.1 . .
C42 C41 H41 119.1 . .
C37 C42 C41 120.3(6) . .
C37 C42 H42 119.9 . .
C41 C42 H42 119.9 . .
O1 C43 C44 105.1(4) . .
O1 C43 H43A 110.7 . .
C44 C43 H43A 110.7 . .
O1 C43 H43B 110.7 . .
C44 C43 H43B 110.7 . .
H43A C43 H43B 108.8 . .
C43 C44 C45 104.3(4) . .
C43 C44 H44A 110.9 . .
C45 C44 H44A 110.9 . .
C43 C44 H44B 110.9 . .
C45 C44 H44B 110.9 . .
H44A C44 H44B 108.9 . .
C46 C45 C44 105.6(4) . .
C46 C45 H45A 110.6 . .
C44 C45 H45A 110.6 . .
C46 C45 H45B 110.6 . .
C44 C45 H45B 110.6 . .
H45A C45 H45B 108.8 . .
O1 C46 C45 105.5(4) . .
O1 C46 H46A 110.6 . .
C45 C46 H46A 110.6 . .
O1 C46 H46B 110.6 . .
C45 C46 H46B 110.6 . .
H46A C46 H46B 108.8 . .
O3 C51 C52 105.9(7) . .
O3 C51 H51A 110.6 . .
C52 C51 H51A 110.6 . .
O3 C51 H51B 110.6 . .
C52 C51 H51B 110.6 . .
H51A C51 H51B 108.7 . .
C53 C52 C51 107.5(8) . .
C53 C52 H52A 110.2 . .
C51 C52 H52A 110.2 . .
C53 C52 H52B 110.2 . .
C51 C52 H52B 110.2 . .
H52A C52 H52B 108.5 . .
C52 C53 C54 106.4(7) . .
C52 C53 H53A 110.5 . .
C54 C53 H53A 110.5 . .
C52 C53 H53B 110.5 . .
C54 C53 H53B 110.5 . .
H53A C53 H53B 108.6 . .
O3 C54 C53 107.1(7) . .
O3 C54 H54A 110.3 . .
C53 C54 H54A 110.3 . .
O3 C54 H54B 110.3 . .
C53 C54 H54B 110.3 . .
H54A C54 H54B 108.6 . .
C55' C55 C56 151(10) 2_667 2_667
C55' C55 C56' 158(10) 2_667 .
C56 C55 C56' 7(7) 2_667 .
C55' C55 C57 56(10) 2_667 .
C56 C55 C57 118(8) 2_667 .
C56' C55 C57 120.0 . .
C55' C55 C57' 46(10) 2_667 2_667
C56 C55 C57' 126(10) 2_667 2_667
C56' C55 C57' 129(5) . 2_667
C57 C55 C57' 10(5) . 2_667
C55' C55 H55A 68.1 2_667 .
C56 C55 H55A 122.1 2_667 .
C56' C55 H55A 120.3 . .
C57 C55 H55A 119.7 . .
C57' C55 H55A 110.3 2_667 .
C56 C56' C57 97(10) 2_667 2_667
C56 C56' C57' 111(10) 2_667 .
C57 C56' C57' 14(3) 2_667 .
C56 C56' C55 22(10) 2_667 .
C57 C56' C55 107(2) 2_667 .
C57' C56' C55 120.0 . .
C56 C56' C55' 18(10) 2_667 2_667
C57 C56' C55' 105(7) 2_667 2_667
C57' C56' C55' 119(6) . 2_667
C55 C56' C55' 4(5) . 2_667
C56 C56' H56A 124.1 2_667 .
C57 C56' H56A 133.1 2_667 .
C57' C56' H56A 120.0 . .
C55 C56' H56A 120.0 . .
C55' C56' H56A 121.2 2_667 .
C57 C57' C58 157(10) 2_667 2_667
C57 C57' C55' 56(10) 2_667 .
C58 C57' C55' 123(4) 2_667 .
C57 C57' C56' 69(10) 2_667 .
C58 C57' C56' 117(4) 2_667 .
C55' C57' C56' 120.00(6) . .
C57 C57' C56 56(10) 2_667 2_667
C58 C57' C56 128(8) 2_667 2_667
C55' C57' C56 109(4) . 2_667
C56' C57' C56 12(4) . 2_667
C57 C57' C55 46(10) 2_667 2_667
C58 C57' C55 132(8) 2_667 2_667
C55' C57' C55 10(4) . 2_667
C56' C57' C55 111(4) . 2_667
C56 C57' C55 99(3) 2_667 2_667
C57 C57' H57A 158.0 2_667 .
C58 C57' H57A 3.4 2_667 .
C55' C57' H57A 120.0 . .
C56' C57' H57A 120.0 . .
C56 C57' H57A 131.0 2_667 .
C55 C57' H57A 129.2 2_667 .
C55 C55' C57 111(10) 2_667 2_667
C55 C55' C57' 124(10) 2_667 .
C57 C55' C57' 14(4) 2_667 .
C55 C55' C56 22(10) 2_667 .
C57 C55' C56 108(4) 2_667 .
C57' C55' C56 120.00(8) . .
C55 C55' C56' 18(10) 2_667 2_667
C57 C55' C56' 108(9) 2_667 2_667
C57' C55' C56' 121(6) . 2_667
C56 C55' C56' 4(5) . 2_667
C55 C55' H55B 111.5 2_667 .
C57 C55' H55B 132.0 2_667 .
C57' C55' H55B 120.0 . .
C56 C55' H55B 120.0 . .
C56' C55' H55B 118.6 2_667 .
C56' C56 C55 151(10) 2_667 2_667
C56' C56 C57 69(10) 2_667 .
C55 C56 C57 122(8) 2_667 .
C56' C56 C55' 158(10) 2_667 .
C55 C56 C55' 7(7) 2_667 .
C57 C56 C55' 120.0 . .
C56' C56 C57' 56(10) 2_667 2_667
C55 C56 C57' 132(10) 2_667 2_667
C57 C56 C57' 12(4) . 2_667
C55' C56 C57' 131(4) . 2_667
C56' C56 H56B 55.9 2_667 .
C55 C56 H56B 117.7 2_667 .
C57 C56 H56B 120.0 . .
C55' C56 H56B 120.0 . .
C57' C56 H56B 108.8 2_667 .
C57' C57 C55' 111(10) 2_667 2_667
C57' C57 C56' 97(10) 2_667 2_667
C55' C57 C56' 144(7) 2_667 2_667
C57' C57 C56 111(10) 2_667 .
C55' C57 C56 132(4) 2_667 .
C56' C57 C56 14(3) 2_667 .
C57' C57 C55 124(10) 2_667 .
C55' C57 C55 14(4) 2_667 .
C56' C57 C55 133(3) 2_667 .
C56 C57 C55 120.0 . .
C57' C57 C58 18(10) 2_667 .
C55' C57 C58 111(6) 2_667 .
C56' C57 C58 103(5) 2_667 .
C56 C57 C58 116(3) . .
C55 C57 C58 124(3) . .
C57' C58 C57 5(6) 2_667 .
C57' C58 H58A 109.5 2_667 .
C57 C58 H58A 110.6 . .
C57' C58 H58B 109.5 2_667 .
C57 C58 H58B 113.1 . .
H58A C58 H58B 109.5 . .
C57' C58 H58C 109.5 2_667 .
C57 C58 H58C 104.6 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C60 C59 C64 120.0 . .
C60 C59 H59 120.0 . .
C64 C59 H59 120.0 . .
C61 C60 C59 120.0 . .
C61 C60 H60 120.0 . .
C59 C60 H60 120.0 . .
C60 C61 C62 120.0 . .
C60 C61 H61 120.0 . .
C62 C61 H61 120.0 . .
C63 C62 C61 120.0 . .
C63 C62 H62 120.0 . .
C61 C62 H62 120.0 . .
C62 C63 C64 120.0 . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C63 C64 C59 120.0 . .
C63 C64 C65 120.1(4) . .
C59 C64 C65 119.9(4) . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C7 N1 N2 113.5(4) . .
C7 N1 Pr1 172.2(3) . .
N2 N1 Pr1 73.8(2) . .
C8 N2 N1 112.6(4) . .
C8 N2 Pr1 172.6(3) . .
N1 N2 Pr1 74.4(2) . .
C21 N3 N4 113.3(3) . .
C21 N3 Pr1 169.7(3) . .
N4 N3 Pr1 76.7(2) . .
C22 N4 N3 112.5(3) . .
C22 N4 Pr1 175.2(3) . .
N3 N4 Pr1 71.7(2) . .
C36 N5 N6 112.9(4) . .
C36 N5 Pr1 176.1(3) . .
N6 N5 Pr1 70.8(2) . .
C35 N6 N5 112.9(3) . .
C35 N6 Pr1 169.2(3) . .
N5 N6 Pr1 77.9(2) . .
C46 O1 C43 104.7(4) . .
C46 O1 Pr1 124.5(3) . .
C43 O1 Pr1 126.1(3) . .
C47 O2 C50' 105.9(9) . .
C47 O2 C50 104.8(11) . .
C50' O2 C50 6(2) . .
C47 O2 C47' 23.7(12) . .
C50' O2 C47' 109.4(13) . .
C50 O2 C47' 110.9(11) . .
C47 O2 Pr1 128.3(6) . .
C50' O2 Pr1 125.8(8) . .
C50 O2 Pr1 126.4(7) . .
C47' O2 Pr1 120.6(7) . .
C54 O3 C51 109.3(5) . .
C54 O3 Pr1 126.0(4) . .
C51 O3 Pr1 123.2(3) . .
C8 P1 C7 87.0(2) . .
C21 P2 C22 86.7(2) . .
C35 P3 C36 86.4(2) . .
N6 Pr1 N3 146.43(12) . .
N6 Pr1 N2 128.22(12) . .
N3 Pr1 N2 82.10(12) . .
N6 Pr1 N1 99.95(12) . .
N3 Pr1 N1 112.72(12) . .
N2 Pr1 N1 31.82(12) . .
N6 Pr1 O3 113.80(12) . .
N3 Pr1 O3 79.56(11) . .
N2 Pr1 O3 83.98(12) . .
N1 Pr1 O3 81.79(12) . .
N6 Pr1 N4 120.79(11) . .
N3 Pr1 N4 31.59(11) . .
N2 Pr1 N4 93.52(11) . .
N1 Pr1 N4 124.27(12) . .
O3 Pr1 N4 110.01(11) . .
N6 Pr1 O1 76.19(11) . .
N3 Pr1 O1 104.04(10) . .
N2 Pr1 O1 73.70(11) . .
N1 Pr1 O1 75.38(11) . .
O3 Pr1 O1 156.50(12) . .
N4 Pr1 O1 79.21(10) . .
N6 Pr1 N5 31.32(11) . .
N3 Pr1 N5 150.40(12) . .
N2 Pr1 N5 120.10(12) . .
N1 Pr1 N5 88.39(12) . .
O3 Pr1 N5 83.47(11) . .
N4 Pr1 N5 145.38(11) . .
O1 Pr1 N5 101.20(10) . .
N6 Pr1 O2 73.17(11) . .
N3 Pr1 O2 78.28(10) . .
N2 Pr1 O2 158.40(11) . .
N1 Pr1 O2 159.64(12) . .
O3 Pr1 O2 83.64(12) . .
N4 Pr1 O2 74.28(10) . .
O1 Pr1 O2 119.86(11) . .
N5 Pr1 O2 75.86(10) . .
O2 C47 C48 112.5(10) . .
O2 C47 H47A 109.1 . .
C48 C47 H47A 109.1 . .
O2 C47 H47B 109.1 . .
C48 C47 H47B 109.1 . .
H47A C47 H47B 107.8 . .
C47 C48 C49 101.8(11) . .
C47 C48 H48A 111.4 . .
C49 C48 H48A 111.4 . .
C47 C48 H48B 111.4 . .
C49 C48 H48B 111.4 . .
H48A C48 H48B 109.3 . .
C50 C49 C48 103.9(13) . .
C50 C49 H49A 111.0 . .
C48 C49 H49A 111.0 . .
C50 C49 H49B 111.0 . .
C48 C49 H49B 111.0 . .
H49A C49 H49B 109.0 . .
O2 C50 C49 106.1(11) . .
O2 C50 H50A 110.5 . .
C49 C50 H50A 110.5 . .
O2 C50 H50B 110.5 . .
C49 C50 H50B 110.5 . .
H50A C50 H50B 108.7 . .
O2 C47' C48' 101.8(12) . .
O2 C47' H47C 111.4 . .
C48' C47' H47C 111.4 . .
O2 C47' H47D 111.4 . .
C48' C47' H47D 111.4 . .
H47C C47' H47D 109.3 . .
C48' C49' C50' 94.8(18) . .
C48' C49' H49C 112.8 . .
C50' C49' H49C 112.8 . .
C48' C49' H49D 112.8 . .
C50' C49' H49D 112.8 . .
H49C C49' H49D 110.2 . .
O2 C50' C49' 105.4(12) . .
O2 C50' H50C 110.7 . .
C49' C50' H50C 110.7 . .
O2 C50' H50D 110.7 . .
C49' C50' H50D 110.7 . .
H50C C50' H50D 108.8 . .
C47' C48' C49' 109.2(14) . .
C47' C48' H48C 109.8 . .
C49' C48' H48C 109.8 . .
C47' C48' H48D 109.8 . .
C49' C48' H48D 109.8 . .
H48C C48' H48D 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.382(8) .
C1 C2 1.382(8) .
C1 H1 0.9300 .
C2 C3 1.369(10) .
C2 H2 0.9300 .
C3 C4 1.371(11) .
C3 H3 0.9300 .
C4 C5 1.395(10) .
C4 H4 0.9300 .
C5 C6 1.400(8) .
C5 H5 0.9300 .
C6 C7 1.470(7) .
C7 N1 1.337(6) .
C7 P1 1.762(5) .
C8 N2 1.344(6) .
C8 C9 1.482(6) .
C8 P1 1.753(5) .
C9 C14 1.379(7) .
C9 C10 1.397(7) .
C10 C11 1.365(9) .
C10 H10 0.9300 .
C11 C12 1.344(10) .
C11 H11 0.9300 .
C12 C13 1.377(9) .
C12 H12 0.9300 .
C13 C14 1.379(7) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C20 1.385(7) .
C15 C16 1.394(8) .
C15 H15 0.9300 .
C16 C17 1.348(9) .
C16 H16 0.9300 .
C17 C18 1.371(9) .
C17 H17 0.9300 .
C18 C19 1.375(8) .
C18 H18 0.9300 .
C19 C20 1.373(7) .
C19 H19 0.9300 .
C20 C21 1.470(6) .
C21 N3 1.334(5) .
C21 P2 1.750(4) .
C22 N4 1.334(5) .
C22 C23 1.481(6) .
C22 P2 1.751(5) .
C23 C28 1.375(7) .
C23 C24 1.385(7) .
C24 C25 1.403(9) .
C24 H24 0.9300 .
C25 C26 1.348(10) .
C25 H25 0.9300 .
C26 C27 1.337(9) .
C26 H26 0.9300 .
C27 C28 1.394(7) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C34 1.378(7) .
C29 C30 1.393(9) .
C29 H29 0.9300 .
C30 C31 1.371(10) .
C30 H30 0.9300 .
C31 C32 1.354(10) .
C31 H31 0.9300 .
C32 C33 1.376(9) .
C32 H32 0.9300 .
C33 C34 1.387(7) .
C33 H33 0.9300 .
C34 C35 1.479(7) .
C35 N6 1.332(5) .
C35 P3 1.748(4) .
C36 N5 1.335(5) .
C36 C37 1.472(7) .
C36 P3 1.757(5) .
C37 C38 1.377(7) .
C37 C42 1.377(8) .
C38 C39 1.387(10) .
C38 H38 0.9300 .
C39 C40 1.381(12) .
C39 H39 0.9300 .
C40 C41 1.334(11) .
C40 H40 0.9300 .
C41 C42 1.400(9) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 O1 1.441(5) .
C43 C44 1.500(7) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.511(8) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.489(8) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 O1 1.441(5) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C51 O3 1.435(8) .
C51 C52 1.487(10) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.430(13) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.465(10) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 O3 1.433(7) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C55' 0.35(6) 2_667
C55 C56 1.08(6) 2_667
C55 C56' 1.3900 .
C55 C57 1.3900 .
C55 C57' 1.61(13) 2_667
C55 H55A 0.9599 .
C56' C56 0.35(6) 2_667
C56' C57 1.30(15) 2_667
C56' C57' 1.3900 .
C56' C55' 1.72(6) 2_667
C56' H56A 0.9600 .
C57' C57 0.35(5) 2_667
C57' C58 1.21(5) 2_667
C57' C55' 1.3900 .
C57' C56 1.55(13) 2_667
C57' C55 1.61(12) 2_667
C57' H57A 0.9600 .
C55' C55 0.35(5) 2_667
C55' C57 1.23(14) 2_667
C55' C56 1.3900 .
C55' C56' 1.72(6) 2_667
C55' H55B 0.9601 .
C56 C56' 0.35(6) 2_667
C56 C55 1.08(6) 2_667
C56 C57 1.3900 .
C56 C57' 1.55(14) 2_667
C56 H56B 0.9600 .
C57 C57' 0.35(6) 2_667
C57 C55' 1.23(16) 2_667
C57 C56' 1.30(17) 2_667
C57 C58 1.534(10) .
C58 C57' 1.21(5) 2_667
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 C60 1.3900 .
C59 C64 1.3900 .
C59 H59 0.9300 .
C60 C61 1.3900 .
C60 H60 0.9300 .
C61 C62 1.3900 .
C61 H61 0.9300 .
C62 C63 1.3900 .
C62 H62 0.9300 .
C63 C64 1.3900 .
C63 H63 0.9300 .
C64 C65 1.479(9) .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
N1 N2 1.369(5) .
N1 Pr1 2.500(4) .
N2 Pr1 2.494(4) .
N3 N4 1.367(5) .
N3 Pr1 2.477(3) .
N4 Pr1 2.540(3) .
N5 N6 1.363(5) .
N5 Pr1 2.564(3) .
N6 Pr1 2.476(3) .
O1 Pr1 2.550(3) .
O2 C47 1.436(8) .
O2 C50' 1.444(9) .
O2 C50 1.446(8) .
O2 C47' 1.451(9) .
O2 Pr1 2.639(3) .
O3 Pr1 2.510(3) .
C47 C48 1.503(9) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.528(9) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.527(10) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C47' C48' 1.506(9) .
C47' H47C 0.9700 .
C47' H47D 0.9700 .
C49' C48' 1.528(10) .
C49' C50' 1.529(10) .
C49' H49C 0.9700 .
C49' H49D 0.9700 .
C50' H50C 0.9700 .
C50' H50D 0.9700 .
C48' H48C 0.9700 .
C48' H48D 0.9700 .
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
C6 C1 C2 C3 0.6(9) . .
C1 C2 C3 C4 -0.2(10) . .
C2 C3 C4 C5 -0.6(12) . .
C3 C4 C5 C6 0.9(11) . .
C2 C1 C6 C5 -0.3(8) . .
C2 C1 C6 C7 177.1(5) . .
C4 C5 C6 C1 -0.4(9) . .
C4 C5 C6 C7 -177.9(6) . .
C1 C6 C7 N1 12.9(7) . .
C5 C6 C7 N1 -169.7(5) . .
C1 C6 C7 P1 -166.5(4) . .
C5 C6 C7 P1 10.8(7) . .
N2 C8 C9 C14 15.2(7) . .
P1 C8 C9 C14 -162.3(4) . .
N2 C8 C9 C10 -166.2(5) . .
P1 C8 C9 C10 16.4(7) . .
C14 C9 C10 C11 -0.7(9) . .
C8 C9 C10 C11 -179.4(6) . .
C9 C10 C11 C12 -0.5(12) . .
C10 C11 C12 C13 1.1(12) . .
C11 C12 C13 C14 -0.5(10) . .
C10 C9 C14 C13 1.3(8) . .
C8 C9 C14 C13 179.9(5) . .
C12 C13 C14 C9 -0.7(8) . .
C20 C15 C16 C17 1.0(10) . .
C15 C16 C17 C18 -1.9(11) . .
C16 C17 C18 C19 2.1(11) . .
C17 C18 C19 C20 -1.3(11) . .
C18 C19 C20 C15 0.3(9) . .
C18 C19 C20 C21 177.5(6) . .
C16 C15 C20 C19 -0.2(8) . .
C16 C15 C20 C21 -177.4(5) . .
C19 C20 C21 N3 135.8(5) . .
C15 C20 C21 N3 -47.1(7) . .
C19 C20 C21 P2 -47.8(7) . .
C15 C20 C21 P2 129.3(5) . .
N4 C22 C23 C28 1.0(7) . .
P2 C22 C23 C28 -179.0(4) . .
N4 C22 C23 C24 178.6(5) . .
P2 C22 C23 C24 -1.4(7) . .
C28 C23 C24 C25 2.9(10) . .
C22 C23 C24 C25 -174.9(6) . .
C23 C24 C25 C26 -2.2(12) . .
C24 C25 C26 C27 1.4(12) . .
C25 C26 C27 C28 -1.3(11) . .
C24 C23 C28 C27 -2.9(9) . .
C22 C23 C28 C27 174.8(5) . .
C26 C27 C28 C23 2.2(10) . .
C34 C29 C30 C31 -0.1(11) . .
C29 C30 C31 C32 -0.6(12) . .
C30 C31 C32 C33 1.4(12) . .
C31 C32 C33 C34 -1.3(11) . .
C30 C29 C34 C33 0.2(10) . .
C30 C29 C34 C35 179.9(6) . .
C32 C33 C34 C29 0.5(10) . .
C32 C33 C34 C35 -179.2(6) . .
C29 C34 C35 N6 29.1(7) . .
C33 C34 C35 N6 -151.3(5) . .
C29 C34 C35 P3 -147.3(5) . .
C33 C34 C35 P3 32.4(7) . .
N5 C36 C37 C38 175.8(5) . .
P3 C36 C37 C38 -4.9(7) . .
N5 C36 C37 C42 -4.5(8) . .
P3 C36 C37 C42 174.7(5) . .
C42 C37 C38 C39 0.1(10) . .
C36 C37 C38 C39 179.8(6) . .
C37 C38 C39 C40 -0.5(13) . .
C38 C39 C40 C41 0.4(14) . .
C39 C40 C41 C42 0.2(14) . .
C38 C37 C42 C41 0.4(10) . .
C36 C37 C42 C41 -179.2(6) . .
C40 C41 C42 C37 -0.6(13) . .
O1 C43 C44 C45 24.7(6) . .
C43 C44 C45 C46 -2.5(7) . .
C44 C45 C46 O1 -20.5(7) . .
O3 C51 C52 C53 13.5(12) . .
C51 C52 C53 C54 -19.8(13) . .
C52 C53 C54 O3 18.7(11) . .
C55' C55 C56' C56 0(11) 2_667 2_667
C57 C55 C56' C56 73(68) . 2_667
C57' C55 C56' C56 67(66) 2_667 2_667
C55' C55 C56' C57 -67(71) 2_667 2_667
C56 C55 C56' C57 -67(67) 2_667 2_667
C57 C55 C56' C57 6(6) . 2_667
C57' C55 C56' C57 0.0(17) 2_667 2_667
C55' C55 C56' C57' -73(73) 2_667 .
C56 C55 C56' C57' -73(69) 2_667 .
C57 C55 C56' C57' 0.0 . .
C57' C55 C56' C57' -6(6) 2_667 .
C56 C55 C56' C55' 0(11) 2_667 2_667
C57 C55 C56' C55' 73(72) . 2_667
C57' C55 C56' C55' 67(70) 2_667 2_667
C56 C56' C57' C57 0(3) 2_667 2_667
C55 C56' C57' C57 23(21) . 2_667
C55' C56' C57' C57 18(17) 2_667 2_667
C56 C56' C57' C58 155(25) 2_667 2_667
C57 C56' C57' C58 155(25) 2_667 2_667
C55 C56' C57' C58 178(4) . 2_667
C55' C56' C57' C58 173(8) 2_667 2_667
C56 C56' C57' C55' -23(22) 2_667 .
C57 C56' C57' C55' -23(21) 2_667 .
C55 C56' C57' C55' 0.0 . .
C55' C56' C57' C55' -5(5) 2_667 .
C57 C56' C57' C56 0(3) 2_667 2_667
C55 C56' C57' C56 23(22) . 2_667
C55' C56' C57' C56 18(17) 2_667 2_667
C56 C56' C57' C55 -18(17) 2_667 2_667
C57 C56' C57' C55 -18(17) 2_667 2_667
C55 C56' C57' C55 5(5) . 2_667
C55' C56' C57' C55 0.0(7) 2_667 2_667
C57 C57' C55' C55 0(3) 2_667 2_667
C58 C57' C55' C55 -152(28) 2_667 2_667
C56' C57' C55' C55 26(25) . 2_667
C56 C57' C55' C55 21(21) 2_667 2_667
C58 C57' C55' C57 -152(28) 2_667 2_667
C56' C57' C55' C57 26(24) . 2_667
C56 C57' C55' C57 21(20) 2_667 2_667
C55 C57' C55' C57 0(3) 2_667 2_667
C57 C57' C55' C56 -26(24) 2_667 .
C58 C57' C55' C56 -178(4) 2_667 .
C56' C57' C55' C56 0.0 . .
C56 C57' C55' C56 -5(5) 2_667 .
C55 C57' C55' C56 -26(25) 2_667 .
C57 C57' C55' C56' -21(20) 2_667 2_667
C58 C57' C55' C56' -173(9) 2_667 2_667
C56' C57' C55' C56' 5(5) . 2_667
C56 C57' C55' C56' 0.0(13) 2_667 2_667
C55 C57' C55' C56' -21(21) 2_667 2_667
C55 C55' C56 C56' 0(7) 2_667 2_667
C57 C55' C56 C56' 101(74) 2_667 2_667
C57' C55' C56 C56' 107(73) . 2_667
C57 C55' C56 C55 101(71) 2_667 2_667
C57' C55' C56 C55 107(70) . 2_667
C56' C55' C56 C55 0(7) 2_667 2_667
C55 C55' C56 C57 -107(70) 2_667 .
C57 C55' C56 C57 -6(6) 2_667 .
C57' C55' C56 C57 0.0 . .
C56' C55' C56 C57 -107(73) 2_667 .
C55 C55' C56 C57' -101(71) 2_667 2_667
C57 C55' C56 C57' 0.0(18) 2_667 2_667
C57' C55' C56 C57' 6(7) . 2_667
C56' C55' C56 C57' -101(74) 2_667 2_667
C56' C56 C57 C57' 0(3) 2_667 2_667
C55 C56 C57 C57' 150(31) 2_667 2_667
C55' C56 C57 C57' 157(24) . 2_667
C56' C56 C57 C55' -150(31) 2_667 2_667
C55 C56 C57 C55' 0.0(11) 2_667 2_667
C55' C56 C57 C55' 8(8) . 2_667
C57' C56 C57 C55' -150(31) 2_667 2_667
C55 C56 C57 C56' 150(30) 2_667 2_667
C55' C56 C57 C56' 157(23) . 2_667
C57' C56 C57 C56' 0(3) 2_667 2_667
C56' C56 C57 C55 -157(23) 2_667 .
C55 C56 C57 C55 -8(8) 2_667 .
C55' C56 C57 C55 0.0 . .
C57' C56 C57 C55 -157(24) 2_667 .
C56' C56 C57 C58 19(20) 2_667 .
C55 C56 C57 C58 169(10) 2_667 .
C55' C56 C57 C58 176(3) . .
C57' C56 C57 C58 19(21) 2_667 .
C55' C55 C57 C57' 0(4) 2_667 2_667
C56 C55 C57 C57' -147(34) 2_667 2_667
C56' C55 C57 C57' -154(27) . 2_667
C56 C55 C57 C55' -147(33) 2_667 2_667
C56' C55 C57 C55' -154(26) . 2_667
C57' C55 C57 C55' 0(4) 2_667 2_667
C55' C55 C57 C56' 147(33) 2_667 2_667
C56 C55 C57 C56' 0.0(19) 2_667 2_667
C56' C55 C57 C56' -8(8) . 2_667
C57' C55 C57 C56' 147(34) 2_667 2_667
C55' C55 C57 C56 154(26) 2_667 .
C56 C55 C57 C56 8(7) 2_667 .
C56' C55 C57 C56 0.0 . .
C57' C55 C57 C56 154(27) 2_667 .
C55' C55 C57 C58 -22(24) 2_667 .
C56 C55 C57 C58 -169(10) 2_667 .
C56' C55 C57 C58 -176(3) . .
C57' C55 C57 C58 -22(24) 2_667 .
C55' C57 C58 C57' 92(82) 2_667 2_667
C56' C57 C58 C57' -74(80) 2_667 2_667
C56 C57 C58 C57' -79(82) . 2_667
C55 C57 C58 C57' 98(82) . 2_667
C64 C59 C60 C61 0.0 . .
C59 C60 C61 C62 0.0 . .
C60 C61 C62 C63 0.0 . .
C61 C62 C63 C64 0.0 . .
C62 C63 C64 C59 0.0 . .
C62 C63 C64 C65 -179.98(9) . .
C60 C59 C64 C63 0.0 . .
C60 C59 C64 C65 179.98(9) . .
C6 C7 N1 N2 179.9(4) . .
P1 C7 N1 N2 -0.6(5) . .
C6 C7 N1 Pr1 20(3) . .
P1 C7 N1 Pr1 -160(2) . .
C9 C8 N2 N1 -177.8(4) . .
P1 C8 N2 N1 0.0(5) . .
C9 C8 N2 Pr1 -16(3) . .
P1 C8 N2 Pr1 161(2) . .
C7 N1 N2 C8 0.4(5) . .
Pr1 N1 N2 C8 177.6(4) . .
C7 N1 N2 Pr1 -177.2(4) . .
C20 C21 N3 N4 176.7(4) . .
P2 C21 N3 N4 -0.1(5) . .
C20 C21 N3 Pr1 -16(2) . .
P2 C21 N3 Pr1 166.7(15) . .
C23 C22 N4 N3 179.7(4) . .
P2 C22 N4 N3 -0.2(5) . .
C23 C22 N4 Pr1 31(4) . .
P2 C22 N4 Pr1 -149(3) . .
C21 N3 N4 C22 0.2(5) . .
Pr1 N3 N4 C22 -177.4(3) . .
C21 N3 N4 Pr1 177.6(3) . .
C37 C36 N5 N6 178.9(4) . .
P3 C36 N5 N6 -0.5(5) . .
C37 C36 N5 Pr1 18(5) . .
P3 C36 N5 Pr1 -161(4) . .
C34 C35 N6 N5 -176.5(4) . .
P3 C35 N6 N5 0.4(5) . .
C34 C35 N6 Pr1 -3.1(19) . .
P3 C35 N6 Pr1 173.7(14) . .
C36 N5 N6 C35 0.1(5) . .
Pr1 N5 N6 C35 178.7(4) . .
C36 N5 N6 Pr1 -178.6(3) . .
C45 C46 O1 C43 36.6(6) . .
C45 C46 O1 Pr1 -166.3(4) . .
C44 C43 O1 C46 -38.3(5) . .
C44 C43 O1 Pr1 165.1(3) . .
C53 C54 O3 C51 -10.4(8) . .
C53 C54 O3 Pr1 -176.7(5) . .
C52 C51 O3 C54 -1.7(9) . .
C52 C51 O3 Pr1 165.1(6) . .
N2 C8 P1 C7 -0.2(4) . .
C9 C8 P1 C7 177.4(4) . .
N1 C7 P1 C8 0.4(4) . .
C6 C7 P1 C8 179.9(4) . .
N3 C21 P2 C22 0.0(4) . .
C20 C21 P2 C22 -176.6(4) . .
N4 C22 P2 C21 0.2(4) . .
C23 C22 P2 C21 -179.8(4) . .
N6 C35 P3 C36 -0.5(4) . .
C34 C35 P3 C36 176.0(5) . .
N5 C36 P3 C35 0.5(4) . .
C37 C36 P3 C35 -178.8(4) . .
C35 N6 Pr1 N3 -50.5(17) . .
N5 N6 Pr1 N3 123.3(3) . .
C35 N6 Pr1 N2 100.1(17) . .
N5 N6 Pr1 N2 -86.2(2) . .
C35 N6 Pr1 N1 116.3(17) . .
N5 N6 Pr1 N1 -69.9(2) . .
C35 N6 Pr1 O3 -158.3(16) . .
N5 N6 Pr1 O3 15.4(3) . .
C35 N6 Pr1 N4 -24.0(17) . .
N5 N6 Pr1 N4 149.7(2) . .
C35 N6 Pr1 O1 44.2(17) . .
N5 N6 Pr1 O1 -142.1(2) . .
C35 N6 Pr1 N5 -173.7(18) . .
C35 N6 Pr1 O2 -83.4(17) . .
N5 N6 Pr1 O2 90.4(2) . .
C21 N3 Pr1 N6 -120.7(17) . .
N4 N3 Pr1 N6 46.9(3) . .
C21 N3 Pr1 N2 82.3(17) . .
N4 N3 Pr1 N2 -110.1(2) . .
C21 N3 Pr1 N1 73.4(17) . .
N4 N3 Pr1 N1 -119.0(2) . .
C21 N3 Pr1 O3 -3.0(17) . .
N4 N3 Pr1 O3 164.6(2) . .
C21 N3 Pr1 N4 -167.6(18) . .
C21 N3 Pr1 O1 153.2(17) . .
N4 N3 Pr1 O1 -39.2(2) . .
C21 N3 Pr1 N5 -59.0(18) . .
N4 N3 Pr1 N5 108.5(3) . .
C21 N3 Pr1 O2 -88.6(17) . .
N4 N3 Pr1 O2 79.0(2) . .
C8 N2 Pr1 N6 -131(2) . .
N1 N2 Pr1 N6 31.6(3) . .
C8 N2 Pr1 N3 33(2) . .
N1 N2 Pr1 N3 -164.4(2) . .
C8 N2 Pr1 N1 -162(3) . .
C8 N2 Pr1 O3 114(2) . .
N1 N2 Pr1 O3 -84.1(2) . .
C8 N2 Pr1 N4 4(2) . .
N1 N2 Pr1 N4 166.1(2) . .
C8 N2 Pr1 O1 -74(2) . .
N1 N2 Pr1 O1 88.4(2) . .
C8 N2 Pr1 N5 -167(2) . .
N1 N2 Pr1 N5 -5.3(3) . .
C8 N2 Pr1 O2 58(3) . .
N1 N2 Pr1 O2 -139.5(3) . .
C7 N1 Pr1 N6 5(2) . .
N2 N1 Pr1 N6 -155.3(2) . .
C7 N1 Pr1 N3 177(2) . .
N2 N1 Pr1 N3 16.8(3) . .
C7 N1 Pr1 N2 161(2) . .
C7 N1 Pr1 O3 -108(2) . .
N2 N1 Pr1 O3 91.8(2) . .
C7 N1 Pr1 N4 144(2) . .
N2 N1 Pr1 N4 -16.9(3) . .
C7 N1 Pr1 O1 78(2) . .
N2 N1 Pr1 O1 -82.5(2) . .
C7 N1 Pr1 N5 -24(2) . .
N2 N1 Pr1 N5 175.4(2) . .
C7 N1 Pr1 O2 -63(2) . .
N2 N1 Pr1 O2 136.5(3) . .
C54 O3 Pr1 N6 -109.1(5) . .
C51 O3 Pr1 N6 86.4(5) . .
C54 O3 Pr1 N3 103.3(5) . .
C51 O3 Pr1 N3 -61.2(5) . .
C54 O3 Pr1 N2 20.2(5) . .
C51 O3 Pr1 N2 -144.3(5) . .
C54 O3 Pr1 N1 -11.8(5) . .
C51 O3 Pr1 N1 -176.3(5) . .
C54 O3 Pr1 N4 111.8(5) . .
C51 O3 Pr1 N4 -52.7(5) . .
C54 O3 Pr1 O1 2.1(6) . .
C51 O3 Pr1 O1 -162.5(4) . .
C54 O3 Pr1 N5 -101.1(5) . .
C51 O3 Pr1 N5 94.4(5) . .
C54 O3 Pr1 O2 -177.5(5) . .
C51 O3 Pr1 O2 18.0(4) . .
C22 N4 Pr1 N6 -2(4) . .
N3 N4 Pr1 N6 -152.0(2) . .
C22 N4 Pr1 N3 150(4) . .
C22 N4 Pr1 N2 -141(4) . .
N3 N4 Pr1 N2 68.7(2) . .
C22 N4 Pr1 N1 -133(4) . .
N3 N4 Pr1 N1 77.5(2) . .
C22 N4 Pr1 O3 134(4) . .
N3 N4 Pr1 O3 -16.2(2) . .
C22 N4 Pr1 O1 -69(4) . .
N3 N4 Pr1 O1 141.4(2) . .
C22 N4 Pr1 N5 25(4) . .
N3 N4 Pr1 N5 -124.5(2) . .
C22 N4 Pr1 O2 57(4) . .
N3 N4 Pr1 O2 -93.2(2) . .
C46 O1 Pr1 N6 40.3(4) . .
C43 O1 Pr1 N6 -167.5(4) . .
C46 O1 Pr1 N3 -174.4(4) . .
C43 O1 Pr1 N3 -22.1(4) . .
C46 O1 Pr1 N2 -97.1(4) . .
C43 O1 Pr1 N2 55.1(4) . .
C46 O1 Pr1 N1 -64.1(4) . .
C43 O1 Pr1 N1 88.1(4) . .
C46 O1 Pr1 O3 -78.2(5) . .
C43 O1 Pr1 O3 74.0(5) . .
C46 O1 Pr1 N4 165.9(4) . .
C43 O1 Pr1 N4 -41.8(4) . .
C46 O1 Pr1 N5 21.2(4) . .
C43 O1 Pr1 N5 173.5(4) . .
C46 O1 Pr1 O2 101.3(4) . .
C43 O1 Pr1 O2 -106.5(4) . .
C36 N5 Pr1 N6 161(5) . .
C36 N5 Pr1 N3 51(5) . .
N6 N5 Pr1 N3 -110.6(3) . .
C36 N5 Pr1 N2 -84(5) . .
N6 N5 Pr1 N2 115.0(2) . .
C36 N5 Pr1 N1 -86(5) . .
N6 N5 Pr1 N1 112.3(2) . .
C36 N5 Pr1 O3 -5(5) . .
N6 N5 Pr1 O3 -165.8(2) . .
C36 N5 Pr1 N4 112(5) . .
N6 N5 Pr1 N4 -49.7(3) . .
C36 N5 Pr1 O1 -161(5) . .
N6 N5 Pr1 O1 37.5(2) . .
C36 N5 Pr1 O2 81(5) . .
N6 N5 Pr1 O2 -80.8(2) . .
C47 O2 Pr1 N6 153.6(13) . .
C50' O2 Pr1 N6 -28.1(19) . .
C50 O2 Pr1 N6 -35.3(14) . .
C47' O2 Pr1 N6 126.3(15) . .
C47 O2 Pr1 N3 -8.5(13) . .
C50' O2 Pr1 N3 169.7(19) . .
C50 O2 Pr1 N3 162.5(14) . .
C47' O2 Pr1 N3 -35.8(15) . .
C47 O2 Pr1 N2 -33.7(13) . .
C50' O2 Pr1 N2 144.5(18) . .
C50 O2 Pr1 N2 137.3(14) . .
C47' O2 Pr1 N2 -61.0(15) . .
C47 O2 Pr1 N1 -133.6(13) . .
C50' O2 Pr1 N1 44.6(19) . .
C50 O2 Pr1 N1 37.4(15) . .
C47' O2 Pr1 N1 -160.9(15) . .
C47 O2 Pr1 O3 -89.1(13) . .
C50' O2 Pr1 O3 89.1(19) . .
C50 O2 Pr1 O3 81.9(14) . .
C47' O2 Pr1 O3 -116.4(15) . .
C47 O2 Pr1 N4 23.8(13) . .
C50' O2 Pr1 N4 -158.0(19) . .
C50 O2 Pr1 N4 -165.2(14) . .
C47' O2 Pr1 N4 -3.5(15) . .
C47 O2 Pr1 O1 91.1(13) . .
C50' O2 Pr1 O1 -90.7(19) . .
C50 O2 Pr1 O1 -97.9(14) . .
C47' O2 Pr1 O1 63.8(15) . .
C47 O2 Pr1 N5 -174.0(13) . .
C50' O2 Pr1 N5 4.3(19) . .
C50 O2 Pr1 N5 -2.9(14) . .
C47' O2 Pr1 N5 158.7(15) . .
C50' O2 C47 C48 8(2) . .
C50 O2 C47 C48 13.8(19) . .
C47' O2 C47 C48 -94(3) . .
Pr1 O2 C47 C48 -173.6(9) . .
O2 C47 C48 C49 7(2) . .
C47 C48 C49 C50 -24(3) . .
C47 O2 C50 C49 -29(3) . .
C50' O2 C50 C49 72(13) . .
C47' O2 C50 C49 -5(3) . .
Pr1 O2 C50 C49 158.1(13) . .
C48 C49 C50 O2 34(3) . .
C47 O2 C47' C48' 78(3) . .
C50' O2 C47' C48' -8(2) . .
C50 O2 C47' C48' -2(2) . .
Pr1 O2 C47' C48' -165.9(10) . .
C47 O2 C50' C49' 9(3) . .
C50 O2 C50' C49' -72(13) . .
C47' O2 C50' C49' 33(3) . .
Pr1 O2 C50' C49' -169.8(16) . .
C48' C49' C50' O2 -42(4) . .
O2 C47' C48' C49' -21(2) . .
C50' C49' C48' C47' 38(3) . .
