#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:12:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179444 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/41/4334179.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_4334179
loop_
_publ_author_name
'Daniel Rosario-Amorin'
'Sabrina Ouizem'
'Diane A. Dickie'
'Yufeng Wen'
'Robert T. Paine'
'Jian Gao'
'John K. Grey'
'Ana de Bettencourt-Dias'
'Benjamin P. Hay'
'Laetitia H. Delmau'
_publ_section_title
;
 Synthesis, Lanthanide Coordination Chemistry, and Liquid-Liquid
 Extraction Performance of CMPO-Decorated Pyridine and Pyridine N-Oxide
 Platforms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3063
_journal_page_last               3083
_journal_paper_doi               10.1021/ic3025342
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C129 H151 N13 O29 P6 Pr2'
_chemical_formula_weight         2815.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 105.915(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.687(4)
_cell_length_b                   26.926(3)
_cell_length_c                   17.3104(19)
_cell_measurement_reflns_used    5369
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      20.31
_cell_measurement_theta_min      2.16
_cell_volume                     14203(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52198
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.8317
_exptl_absorpt_correction_T_min  0.5385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       rod
_exptl_crystal_F_000             5824
_exptl_crystal_size_max          0.86
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_platon_squeeze_details          ' '
_refine_diff_density_max         1.967
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         14454
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0656
_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)+(0.1146P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                8548
_reflns_number_total             14454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3025342_si_001_14.cif
_cod_data_source_block
rprd211a_0m-sr_{[Pr(10R,S)(NO3)(H2O)]2(10S,S)}(NO3)4
_cod_database_code               4334179
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pr1 Pr 0.187610(11) 0.347060(12) 0.752548(19) 0.03660(13) Uani 1 1 d .
O1 O 0.19965(14) 0.32094(16) 0.6245(3) 0.0489(11) Uani 1 1 d .
O2 O 0.26684(15) 0.31288(16) 0.7834(3) 0.0488(11) Uani 1 1 d .
O3 O 0.24088(13) 0.41171(15) 0.7521(3) 0.0464(11) Uani 1 1 d .
O4 O 0.19550(13) 0.25547(15) 0.7645(2) 0.0420(10) Uani 1 1 d .
O5 O 0.11418(13) 0.30738(14) 0.7014(2) 0.0418(10) Uani 1 1 d .
O6 O 0.0000 0.5092(2) 0.7500 0.0560(17) Uani 1 2 d S
O7 O 0.14246(15) 0.49908(16) 0.6622(3) 0.0519(11) Uani 1 1 d .
O8 O 0.14710(12) 0.41433(13) 0.7989(2) 0.0373(9) Uani 1 1 d .
O9 O 0.16838(14) 0.32059(15) 0.8826(2) 0.0442(10) Uani 1 1 d D
O10 O 0.22677(15) 0.36469(18) 0.9020(3) 0.0532(12) Uani 1 1 d D
O11 O 0.19829(18) 0.3530(2) 1.0010(3) 0.0692(15) Uani 1 1 d D
O15 O 0.15021(18) 0.39938(17) 0.6364(3) 0.0496(13) Uani 1 1 d .
H15B H 0.150(3) 0.422(3) 0.649(5) 0.060 Uiso 1 1 d .
H15C H 0.135(2) 0.392(3) 0.591(4) 0.060 Uiso 1 1 d .
P1 P 0.28579(6) 0.41677(6) 0.73968(11) 0.0462(4) Uani 1 1 d .
P2 P 0.09730(5) 0.25558(6) 0.67879(10) 0.0409(4) Uani 1 1 d .
P3 P 0.13003(5) 0.46081(6) 0.82722(9) 0.0366(4) Uani 1 1 d .
N1 N 0.22304(18) 0.28206(18) 0.6135(3) 0.0415(12) Uani 1 1 d .
N2 N 0.33730(19) 0.2922(3) 0.8037(4) 0.0728(19) Uani 1 1 d .
N3 N 0.18528(19) 0.17594(19) 0.7906(3) 0.0524(14) Uani 1 1 d .
N4 N 0.0000 0.4600(3) 0.7500 0.0420(17) Uani 1 2 d S
N5 N 0.12180(19) 0.57323(19) 0.6983(4) 0.0541(14) Uani 1 1 d .
N6 N 0.19776(18) 0.3460(2) 0.9305(3) 0.0470(13) Uani 1 1 d D
C1 C 0.2038(2) 0.2364(2) 0.6012(4) 0.0462(16) Uani 1 1 d .
C2 C 0.2292(2) 0.1966(3) 0.5939(4) 0.0532(17) Uani 1 1 d .
H2A H 0.2168 0.1642 0.5878 0.064 Uiso 1 1 calc R
C3 C 0.2731(2) 0.2029(2) 0.5953(4) 0.0518(17) Uani 1 1 d .
H3A H 0.2905 0.1751 0.5901 0.062 Uiso 1 1 calc R
C4 C 0.2905(2) 0.2496(3) 0.6042(4) 0.0491(16) Uani 1 1 d .
H4A H 0.3202 0.2545 0.6040 0.059 Uiso 1 1 calc R
C5 C 0.2653(2) 0.2896(2) 0.6134(4) 0.0467(16) Uani 1 1 d .
C6 C 0.2821(3) 0.3429(2) 0.6208(4) 0.0528(17) Uani 1 1 d .
H6A H 0.2570 0.3655 0.5999 0.063 Uiso 1 1 calc R
H6B H 0.3024 0.3469 0.5867 0.063 Uiso 1 1 calc R
C7 C 0.3062(2) 0.3586(2) 0.7073(4) 0.0498(16) Uani 1 1 d .
H7A H 0.3380 0.3631 0.7107 0.060 Uiso 1 1 calc R
C8 C 0.3025(2) 0.3193(2) 0.7687(4) 0.0510(17) Uani 1 1 d .
C9 C 0.3796(3) 0.2944(4) 0.7851(6) 0.091(3) Uani 1 1 d .
H9A H 0.3934 0.2612 0.7936 0.109 Uiso 1 1 calc R
H9B H 0.3745 0.3031 0.7277 0.109 Uiso 1 1 calc R
C10 C 0.4089(3) 0.3296(4) 0.8326(6) 0.094(3) Uani 1 1 d .
H10A H 0.4379 0.3260 0.8234 0.142 Uiso 1 1 calc R
H10B H 0.4111 0.3239 0.8895 0.142 Uiso 1 1 calc R
H10C H 0.3978 0.3633 0.8176 0.142 Uiso 1 1 calc R
C11 C 0.3326(4) 0.2486(6) 0.8582(8) 0.152(7) Uani 1 1 d .
H11A H 0.3034 0.2512 0.8684 0.182 Uiso 1 1 calc R
H11B H 0.3329 0.2174 0.8280 0.182 Uiso 1 1 calc R
C12 C 0.3635(5) 0.2446(6) 0.9307(9) 0.161(6) Uani 1 1 d .
H12A H 0.3562 0.2164 0.9606 0.242 Uiso 1 1 calc R
H12B H 0.3639 0.2752 0.9615 0.242 Uiso 1 1 calc R
H12C H 0.3924 0.2392 0.9219 0.242 Uiso 1 1 calc R
C13 C 0.2853(2) 0.4629(2) 0.6654(4) 0.0488(16) Uani 1 1 d .
C14 C 0.3204(3) 0.4687(3) 0.6311(5) 0.063(2) Uani 1 1 d .
H14A H 0.3451 0.4471 0.6453 0.075 Uiso 1 1 calc R
C15 C 0.3182(3) 0.5075(3) 0.5752(5) 0.069(2) Uani 1 1 d .
H15A H 0.3420 0.5132 0.5529 0.083 Uiso 1 1 calc R
C16 C 0.2814(3) 0.5369(3) 0.5534(5) 0.065(2) Uani 1 1 d .
H16A H 0.2801 0.5627 0.5154 0.078 Uiso 1 1 calc R
C17 C 0.2462(3) 0.5302(2) 0.5848(4) 0.0580(19) Uani 1 1 d .
H17A H 0.2210 0.5509 0.5683 0.070 Uiso 1 1 calc R
C18 C 0.2482(2) 0.4927(2) 0.6409(4) 0.0463(16) Uani 1 1 d .
H18A H 0.2241 0.4875 0.6626 0.056 Uiso 1 1 calc R
C19 C 0.3273(2) 0.4318(3) 0.8315(4) 0.0530(17) Uani 1 1 d .
C20 C 0.3277(2) 0.4044(3) 0.9004(4) 0.0589(19) Uani 1 1 d .
H20A H 0.3042 0.3825 0.9004 0.071 Uiso 1 1 calc R
C21 C 0.3623(2) 0.4096(3) 0.9681(5) 0.068(2) Uani 1 1 d .
H21A H 0.3624 0.3914 1.0151 0.082 Uiso 1 1 calc R
C22 C 0.3964(3) 0.4405(3) 0.9686(5) 0.075(2) Uani 1 1 d .
H22A H 0.4204 0.4430 1.0155 0.090 Uiso 1 1 calc R
C23 C 0.3965(3) 0.4679(3) 0.9017(5) 0.077(2) Uani 1 1 d .
H23A H 0.4198 0.4903 0.9030 0.092 Uiso 1 1 calc R
C24 C 0.3623(2) 0.4628(3) 0.8326(5) 0.063(2) Uani 1 1 d .
H24A H 0.3629 0.4807 0.7856 0.075 Uiso 1 1 calc R
C25 C 0.1565(2) 0.2331(3) 0.5926(4) 0.0526(17) Uani 1 1 d .
H25A H 0.1436 0.2112 0.5463 0.063 Uiso 1 1 calc R
H25B H 0.1439 0.2666 0.5783 0.063 Uiso 1 1 calc R
C26 C 0.1406(2) 0.2141(2) 0.6650(4) 0.0439(15) Uani 1 1 d .
H26A H 0.1290 0.1796 0.6542 0.053 Uiso 1 1 calc R
C27 C 0.1759(2) 0.2157(2) 0.7433(4) 0.0425(15) Uani 1 1 d .
C28 C 0.2175(2) 0.1799(3) 0.8683(4) 0.0531(17) Uani 1 1 d .
H28A H 0.2408 0.2034 0.8641 0.064 Uiso 1 1 calc R
H28B H 0.2313 0.1471 0.8836 0.064 Uiso 1 1 calc R
C29 C 0.1971(3) 0.1979(3) 0.9340(4) 0.065(2) Uani 1 1 d .
H29A H 0.2189 0.1957 0.9864 0.098 Uiso 1 1 calc R
H29B H 0.1717 0.1771 0.9340 0.098 Uiso 1 1 calc R
H29C H 0.1876 0.2325 0.9235 0.098 Uiso 1 1 calc R
C30 C 0.1635(3) 0.1264(3) 0.7710(5) 0.075(2) Uani 1 1 d .
H30A H 0.1628 0.1096 0.8216 0.090 Uiso 1 1 calc R
H30B H 0.1328 0.1313 0.7385 0.090 Uiso 1 1 calc R
C31 C 0.1863(3) 0.0944(3) 0.7267(6) 0.085(3) Uani 1 1 d .
H31A H 0.1744 0.0606 0.7239 0.127 Uiso 1 1 calc R
H31B H 0.2177 0.0938 0.7544 0.127 Uiso 1 1 calc R
H31C H 0.1819 0.1074 0.6722 0.127 Uiso 1 1 calc R
C32 C 0.0774(2) 0.2281(2) 0.7562(4) 0.0478(16) Uani 1 1 d .
C33 C 0.0771(2) 0.2549(3) 0.8231(4) 0.0549(18) Uani 1 1 d .
H33A H 0.0872 0.2882 0.8273 0.066 Uiso 1 1 calc R
C34 C 0.0624(3) 0.2351(4) 0.8851(5) 0.071(2) Uani 1 1 d .
H34A H 0.0606 0.2550 0.9293 0.086 Uiso 1 1 calc R
C35 C 0.0506(3) 0.1857(4) 0.8809(6) 0.085(3) Uani 1 1 d .
H35A H 0.0424 0.1710 0.9245 0.101 Uiso 1 1 calc R
C36 C 0.0505(3) 0.1572(3) 0.8148(6) 0.077(3) Uani 1 1 d .
H36A H 0.0421 0.1233 0.8124 0.093 Uiso 1 1 calc R
C37 C 0.0625(2) 0.1787(3) 0.7528(5) 0.065(2) Uani 1 1 d .
H37A H 0.0608 0.1596 0.7059 0.078 Uiso 1 1 calc R
C38 C 0.0562(2) 0.2541(2) 0.5842(4) 0.0455(15) Uani 1 1 d .
C39 C 0.0425(2) 0.2103(3) 0.5434(5) 0.061(2) Uani 1 1 d .
H39A H 0.0539 0.1796 0.5673 0.073 Uiso 1 1 calc R
C40 C 0.0123(3) 0.2103(3) 0.4683(5) 0.074(2) Uani 1 1 d .
H40A H 0.0029 0.1800 0.4409 0.088 Uiso 1 1 calc R
C41 C -0.0042(2) 0.2560(3) 0.4335(4) 0.062(2) Uani 1 1 d .
H41A H -0.0252 0.2569 0.3824 0.075 Uiso 1 1 calc R
C42 C 0.0102(3) 0.2992(3) 0.4738(4) 0.064(2) Uani 1 1 d .
H42A H -0.0007 0.3300 0.4498 0.077 Uiso 1 1 calc R
C43 C 0.0400(2) 0.2990(3) 0.5479(4) 0.0527(17) Uani 1 1 d .
H43A H 0.0495 0.3295 0.5747 0.063 Uiso 1 1 calc R
C44 C 0.02988(19) 0.4346(2) 0.7209(4) 0.0420(14) Uani 1 1 d .
C45 C 0.0300(2) 0.3834(2) 0.7220(4) 0.0480(16) Uani 1 1 d .
H45A H 0.0511 0.3658 0.7031 0.058 Uiso 1 1 calc R
C46 C 0.0000 0.3578(4) 0.7500 0.057(3) Uani 1 2 d S
H46A H 0.0000 0.3225 0.7500 0.068 Uiso 1 2 calc SR
C47 C 0.05969(19) 0.4645(3) 0.6864(4) 0.0455(15) Uani 1 1 d .
H47A H 0.0415 0.4863 0.6443 0.055 Uiso 1 1 calc R
H47B H 0.0757 0.4415 0.6598 0.055 Uiso 1 1 calc R
C48 C 0.09391(18) 0.4973(2) 0.7460(4) 0.0390(14) Uani 1 1 d .
H48A H 0.0782 0.5228 0.7697 0.047 Uiso 1 1 calc R
C49 C 0.1216(2) 0.5232(2) 0.6989(4) 0.0426(15) Uani 1 1 d .
C50 C 0.1479(3) 0.5977(3) 0.6520(5) 0.066(2) Uani 1 1 d .
H50A H 0.1335 0.6292 0.6296 0.079 Uiso 1 1 calc R
H50B H 0.1496 0.5762 0.6066 0.079 Uiso 1 1 calc R
C51 C 0.1940(3) 0.6085(3) 0.7045(5) 0.081(3) Uani 1 1 d .
H51A H 0.2110 0.6249 0.6722 0.121 Uiso 1 1 calc R
H51B H 0.2084 0.5773 0.7260 0.121 Uiso 1 1 calc R
H51C H 0.1924 0.6302 0.7490 0.121 Uiso 1 1 calc R
C52 C 0.1007(3) 0.6052(3) 0.7441(6) 0.087(3) Uani 1 1 d .
H52A H 0.1201 0.6340 0.7634 0.105 Uiso 1 1 calc R
H52B H 0.0981 0.5866 0.7919 0.105 Uiso 1 1 calc R
C53 C 0.0557(5) 0.6244(6) 0.6998(8) 0.170(7) Uani 1 1 d .
H53A H 0.0454 0.6474 0.7346 0.255 Uiso 1 1 calc R
H53B H 0.0352 0.5965 0.6853 0.255 Uiso 1 1 calc R
H53C H 0.0574 0.6418 0.6510 0.255 Uiso 1 1 calc R
C54 C 0.1739(2) 0.5022(2) 0.8755(3) 0.0407(15) Uani 1 1 d .
C55 C 0.1688(2) 0.5395(2) 0.9302(4) 0.0471(16) Uani 1 1 d .
H55A H 0.1419 0.5425 0.9441 0.056 Uiso 1 1 calc R
C56 C 0.2034(2) 0.5714(2) 0.9634(4) 0.0544(18) Uani 1 1 d .
H56A H 0.2005 0.5965 1.0001 0.065 Uiso 1 1 calc R
C57 C 0.2422(3) 0.5663(2) 0.9422(4) 0.0563(18) Uani 1 1 d .
H57A H 0.2660 0.5879 0.9652 0.068 Uiso 1 1 calc R
C58 C 0.2468(2) 0.5308(3) 0.8891(4) 0.0554(18) Uani 1 1 d .
H58A H 0.2737 0.5281 0.8753 0.066 Uiso 1 1 calc R
C59 C 0.2128(2) 0.4989(2) 0.8550(4) 0.0476(16) Uani 1 1 d .
H59A H 0.2163 0.4746 0.8174 0.057 Uiso 1 1 calc R
C60 C 0.09695(19) 0.4488(2) 0.8943(3) 0.0407(14) Uani 1 1 d .
C61 C 0.0935(2) 0.3995(2) 0.9207(4) 0.0472(16) Uani 1 1 d .
H61A H 0.1096 0.3738 0.9044 0.057 Uiso 1 1 calc R
C62 C 0.0673(3) 0.3886(3) 0.9694(5) 0.064(2) Uani 1 1 d .
H62A H 0.0648 0.3553 0.9856 0.076 Uiso 1 1 calc R
C63 C 0.0444(2) 0.4260(3) 0.9951(4) 0.0592(19) Uani 1 1 d .
H63A H 0.0259 0.4185 1.0285 0.071 Uiso 1 1 calc R
C64 C 0.0486(2) 0.4742(3) 0.9716(4) 0.0504(17) Uani 1 1 d .
H64A H 0.0340 0.5001 0.9910 0.060 Uiso 1 1 calc R
C65 C 0.0735(2) 0.4852(3) 0.9210(4) 0.0499(17) Uani 1 1 d .
H65A H 0.0748 0.5185 0.9037 0.060 Uiso 1 1 calc R
O14 O 0.3561(3) 0.3819(4) 0.4846(6) 0.155(3) Uiso 1 1 d D
O13 O 0.4050(4) 0.4207(5) 0.5332(8) 0.209(5) Uiso 1 1 d D
O12 O 0.4147(4) 0.4029(5) 0.3963(7) 0.196(4) Uiso 1 1 d D
N7 N 0.3902(5) 0.3994(6) 0.4551(9) 0.203(6) Uiso 1 1 d 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'
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
O3 Pr1 O1 85.53(15) . .
O3 Pr1 O15 76.56(16) . .
O1 Pr1 O15 65.63(15) . .
O3 Pr1 O8 84.22(14) . .
O1 Pr1 O8 136.48(13) . .
O15 Pr1 O8 70.86(14) . .
O3 Pr1 O4 131.22(13) . .
O1 Pr1 O4 75.72(13) . .
O15 Pr1 O4 130.40(15) . .
O8 Pr1 O4 138.48(13) . .
O3 Pr1 O5 152.75(13) . .
O1 Pr1 O5 85.25(14) . .
O15 Pr1 O5 76.28(16) . .
O8 Pr1 O5 84.98(13) . .
O4 Pr1 O5 70.52(13) . .
O3 Pr1 O9 122.03(14) . .
O1 Pr1 O9 147.03(14) . .
O15 Pr1 O9 133.55(16) . .
O8 Pr1 O9 69.70(13) . .
O4 Pr1 O9 72.31(13) . .
O5 Pr1 O9 76.79(13) . .
O3 Pr1 O10 74.25(15) . .
O1 Pr1 O10 143.63(15) . .
O15 Pr1 O10 134.38(15) . .
O8 Pr1 O10 72.00(14) . .
O4 Pr1 O10 95.11(14) . .
O5 Pr1 O10 125.38(14) . .
O9 Pr1 O10 48.98(14) . .
O3 Pr1 O2 67.63(14) . .
O1 Pr1 O2 72.65(14) . .
O15 Pr1 O2 126.22(16) . .
O8 Pr1 O2 138.82(13) . .
O4 Pr1 O2 63.87(14) . .
O5 Pr1 O2 132.77(14) . .
O9 Pr1 O2 99.75(14) . .
O10 Pr1 O2 71.78(15) . .
O3 Pr1 N6 97.51(15) . .
O1 Pr1 N6 157.40(14) . .
O15 Pr1 N6 136.90(15) . .
O8 Pr1 N6 66.07(13) . .
O4 Pr1 N6 85.72(13) . .
O5 Pr1 N6 100.80(14) . .
O9 Pr1 N6 24.70(13) . .
O10 Pr1 N6 24.59(13) . .
O2 Pr1 N6 87.73(14) . .
N1 O1 Pr1 126.0(3) . .
C8 O2 Pr1 142.8(4) . .
P1 O3 Pr1 138.8(2) . .
C27 O4 Pr1 143.3(4) . .
P2 O5 Pr1 136.0(2) . .
P3 O8 Pr1 169.2(2) . .
N6 O9 Pr1 96.6(3) . .
N6 O10 Pr1 96.7(3) . .
O3 P1 C13 110.2(3) . .
O3 P1 C19 112.6(3) . .
C13 P1 C19 109.8(3) . .
O3 P1 C7 113.1(3) . .
C13 P1 C7 107.9(3) . .
C19 P1 C7 103.1(3) . .
O5 P2 C32 111.2(3) . .
O5 P2 C38 112.0(3) . .
C32 P2 C38 111.0(3) . .
O5 P2 C26 111.8(3) . .
C32 P2 C26 106.0(3) . .
C38 P2 C26 104.4(3) . .
O8 P3 C60 112.9(3) . .
O8 P3 C54 111.5(3) . .
C60 P3 C54 109.0(3) . .
O8 P3 C48 113.7(3) . .
C60 P3 C48 103.9(3) . .
C54 P3 C48 105.4(3) . .
O1 N1 C5 118.3(5) . .
O1 N1 C1 119.4(5) . .
C5 N1 C1 122.3(5) . .
C8 N2 C9 125.0(7) . .
C8 N2 C11 119.6(7) . .
C9 N2 C11 114.5(7) . .
C27 N3 C28 119.4(6) . .
C27 N3 C30 124.5(6) . .
C28 N3 C30 116.0(5) . .
O6 N4 C44 119.9(4) . 2_556
O6 N4 C44 119.9(4) . .
C44 N4 C44 120.2(7) 2_556 .
C49 N5 C52 125.9(6) . .
C49 N5 C50 117.4(6) . .
C52 N5 C50 116.6(6) . .
O11 N6 O10 120.9(6) . .
O11 N6 O9 122.8(6) . .
O10 N6 O9 116.3(5) . .
O11 N6 Pr1 169.3(4) . .
O10 N6 Pr1 58.7(3) . .
O9 N6 Pr1 58.7(3) . .
N1 C1 C2 118.3(6) . .
N1 C1 C25 118.1(6) . .
C2 C1 C25 123.6(6) . .
C1 C2 C3 120.8(7) . .
C4 C3 C2 119.1(6) . .
C3 C4 C5 120.2(7) . .
N1 C5 C4 119.2(6) . .
N1 C5 C6 117.6(6) . .
C4 C5 C6 123.1(6) . .
C5 C6 C7 114.1(5) . .
C8 C7 C6 112.0(6) . .
C8 C7 P1 106.1(5) . .
C6 C7 P1 114.0(5) . .
O2 C8 N2 121.4(7) . .
O2 C8 C7 119.3(6) . .
N2 C8 C7 119.2(7) . .
C10 C9 N2 113.1(9) . .
C12 C11 N2 117.3(13) . .
C18 C13 C14 120.5(7) . .
C18 C13 P1 117.5(5) . .
C14 C13 P1 122.0(5) . .
C13 C14 C15 118.4(7) . .
C16 C15 C14 119.5(8) . .
C15 C16 C17 122.3(7) . .
C16 C17 C18 118.9(7) . .
C17 C18 C13 120.4(7) . .
C24 C19 C20 119.1(7) . .
C24 C19 P1 122.3(6) . .
C20 C19 P1 117.7(6) . .
C21 C20 C19 119.4(7) . .
C22 C21 C20 120.9(8) . .
C21 C22 C23 120.5(8) . .
C22 C23 C24 119.5(8) . .
C23 C24 C19 120.5(8) . .
C1 C25 C26 119.0(6) . .
C27 C26 C25 113.1(5) . .
C27 C26 P2 105.3(4) . .
C25 C26 P2 108.9(4) . .
O4 C27 N3 120.2(6) . .
O4 C27 C26 118.6(5) . .
N3 C27 C26 121.2(6) . .
N3 C28 C29 112.2(6) . .
C31 C30 N3 112.2(7) . .
C33 C32 C37 116.9(7) . .
C33 C32 P2 120.2(5) . .
C37 C32 P2 122.9(6) . .
C32 C33 C34 122.4(8) . .
C35 C34 C33 118.3(8) . .
C36 C35 C34 121.3(8) . .
C37 C36 C35 118.8(8) . .
C36 C37 C32 122.1(8) . .
C39 C38 C43 119.0(6) . .
C39 C38 P2 122.3(5) . .
C43 C38 P2 118.5(5) . .
C38 C39 C40 121.1(7) . .
C39 C40 C41 118.9(7) . .
C42 C41 C40 119.4(7) . .
C43 C42 C41 121.6(7) . .
C42 C43 C38 119.9(7) . .
N4 C44 C45 119.5(6) . .
N4 C44 C47 117.3(6) . .
C45 C44 C47 123.2(6) . .
C46 C45 C44 120.7(7) . .
C45 C46 C45 119.4(9) 2_556 .
C44 C47 C48 116.5(5) . .
C49 C48 C47 107.8(5) . .
C49 C48 P3 109.0(4) . .
C47 C48 P3 112.4(4) . .
O7 C49 N5 121.7(6) . .
O7 C49 C48 120.5(5) . .
N5 C49 C48 117.8(6) . .
N5 C50 C51 110.8(6) . .
N5 C52 C53 116.0(9) . .
C59 C54 C55 119.5(6) . .
C59 C54 P3 118.2(5) . .
C55 C54 P3 122.2(5) . .
C56 C55 C54 119.4(6) . .
C57 C56 C55 119.2(6) . .
C58 C57 C56 121.1(7) . .
C57 C58 C59 120.8(7) . .
C54 C59 C58 120.0(7) . .
C65 C60 C61 117.3(6) . .
C65 C60 P3 123.5(5) . .
C61 C60 P3 119.2(5) . .
C62 C61 C60 121.0(7) . .
C61 C62 C63 120.2(7) . .
C64 C63 C62 119.2(7) . .
C65 C64 C63 121.0(7) . .
C64 C65 C60 121.3(7) . .
O14 N7 O13 82.7(10) . .
O14 N7 O12 154.2(14) . .
O13 N7 O12 122.9(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O3 2.426(4) .
Pr1 O1 2.452(4) .
Pr1 O15 2.475(5) .
Pr1 O8 2.478(4) .
Pr1 O4 2.482(4) .
Pr1 O5 2.492(4) .
Pr1 O9 2.588(4) .
Pr1 O10 2.588(4) .
Pr1 O2 2.589(4) .
Pr1 N6 3.009(5) .
O1 N1 1.327(6) .
O2 C8 1.236(8) .
O3 P1 1.503(4) .
O4 C27 1.242(7) .
O5 P2 1.506(4) .
O6 N4 1.324(9) .
O7 C49 1.220(7) .
O8 P3 1.498(4) .
O9 N6 1.266(6) .
O10 N6 1.260(6) .
O11 N6 1.229(6) .
P1 C13 1.784(7) .
P1 C19 1.809(7) .
P1 C7 1.839(7) .
P2 C32 1.789(7) .
P2 C38 1.791(6) .
P2 C26 1.834(6) .
P3 C60 1.793(6) .
P3 C54 1.799(6) .
P3 C48 1.835(6) .
N1 C5 1.356(8) .
N1 C1 1.362(8) .
N2 C8 1.324(8) .
N2 C9 1.463(11) .
N2 C11 1.537(13) .
N3 C27 1.330(8) .
N3 C28 1.452(8) .
N3 C30 1.498(9) .
N4 C44 1.370(7) 2_556
N4 C44 1.370(7) .
N5 C49 1.346(8) .
N5 C52 1.450(9) .
N5 C50 1.458(9) .
C1 C2 1.366(9) .
C1 C25 1.469(9) .
C2 C3 1.394(10) .
C3 C4 1.366(9) .
C4 C5 1.376(9) .
C5 C6 1.524(9) .
C6 C7 1.541(10) .
C7 C8 1.525(10) .
C9 C10 1.420(13) .
C11 C12 1.368(17) .
C13 C18 1.391(9) .
C13 C14 1.407(10) .
C14 C15 1.412(11) .
C15 C16 1.375(11) .
C16 C17 1.380(10) .
C17 C18 1.389(9) .
C19 C24 1.383(10) .
C19 C20 1.400(10) .
C20 C21 1.374(10) .
C21 C22 1.363(11) .
C22 C23 1.374(12) .
C23 C24 1.382(10) .
C25 C26 1.559(9) .
C26 C27 1.503(9) .
C28 C29 1.533(10) .
C30 C31 1.468(12) .
C32 C33 1.366(9) .
C32 C37 1.409(10) .
C33 C34 1.389(10) .
C34 C35 1.377(13) .
C35 C36 1.377(13) .
C36 C37 1.361(11) .
C38 C39 1.383(9) .
C38 C43 1.396(9) .
C39 C40 1.387(10) .
C40 C41 1.406(11) .
C41 C42 1.369(10) .
C42 C43 1.368(9) .
C44 C45 1.379(9) .
C44 C47 1.485(9) .
C45 C46 1.366(8) .
C46 C45 1.365(8) 2_556
C47 C48 1.551(8) .
C48 C49 1.523(9) .
C50 C51 1.523(11) .
C52 C53 1.513(14) .
C54 C59 1.376(9) .
C54 C55 1.420(8) .
C55 C56 1.389(9) .
C56 C57 1.381(10) .
C57 C58 1.362(10) .
C58 C59 1.377(9) .
C60 C65 1.382(9) .
C60 C61 1.418(9) .
C61 C62 1.367(9) .
C62 C63 1.385(10) .
C63 C64 1.377(10) .
C64 C65 1.364(9) .
O14 N7 1.396(11) .
O13 N7 1.426(12) .
O12 N7 1.442(11) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O15 H15B O7 0.65(8) 2.11(8) 2.744(6) 167(10)
O15 H15B O8 0.65(8) 2.63(8) 2.871(6) 106(8)
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
O3 Pr1 O1 N1 104.0(5) . .
O15 Pr1 O1 N1 -178.8(5) . .
O8 Pr1 O1 N1 -179.3(4) . .
O4 Pr1 O1 N1 -30.6(4) . .
O5 Pr1 O1 N1 -101.7(5) . .
O9 Pr1 O1 N1 -45.0(6) . .
O10 Pr1 O1 N1 48.4(6) . .
O2 Pr1 O1 N1 36.0(4) . .
N6 Pr1 O1 N1 5.2(7) . .
O3 Pr1 O2 C8 -32.0(7) . .
O1 Pr1 O2 C8 60.4(7) . .
O15 Pr1 O2 C8 20.2(8) . .
O8 Pr1 O2 C8 -82.5(8) . .
O4 Pr1 O2 C8 142.6(8) . .
O5 Pr1 O2 C8 126.3(7) . .
O9 Pr1 O2 C8 -152.7(7) . .
O10 Pr1 O2 C8 -112.0(7) . .
N6 Pr1 O2 C8 -131.0(7) . .
O1 Pr1 O3 P1 -48.8(4) . .
O15 Pr1 O3 P1 -114.8(4) . .
O8 Pr1 O3 P1 173.6(4) . .
O4 Pr1 O3 P1 17.8(5) . .
O5 Pr1 O3 P1 -119.3(4) . .
O9 Pr1 O3 P1 111.9(4) . .
O10 Pr1 O3 P1 100.7(4) . .
O2 Pr1 O3 P1 24.3(4) . .
N6 Pr1 O3 P1 108.7(4) . .
O3 Pr1 O4 C27 -148.1(6) . .
O1 Pr1 O4 C27 -77.3(7) . .
O15 Pr1 O4 C27 -38.2(7) . .
O8 Pr1 O4 C27 70.0(7) . .
O5 Pr1 O4 C27 12.6(6) . .
O9 Pr1 O4 C27 94.5(7) . .
O10 Pr1 O4 C27 138.4(7) . .
O2 Pr1 O4 C27 -154.7(7) . .
N6 Pr1 O4 C27 115.7(7) . .
O3 Pr1 O5 P2 134.1(3) . .
O1 Pr1 O5 P2 63.6(3) . .
O15 Pr1 O5 P2 129.6(4) . .
O8 Pr1 O5 P2 -158.9(3) . .
O4 Pr1 O5 P2 -13.0(3) . .
O9 Pr1 O5 P2 -88.6(3) . .
O10 Pr1 O5 P2 -95.2(4) . .
O2 Pr1 O5 P2 2.5(4) . .
N6 Pr1 O5 P2 -94.5(3) . .
O3 Pr1 O8 P3 -4.8(13) . .
O1 Pr1 O8 P3 -82.1(13) . .
O15 Pr1 O8 P3 -82.6(13) . .
O4 Pr1 O8 P3 147.4(12) . .
O5 Pr1 O8 P3 -159.8(13) . .
O9 Pr1 O8 P3 122.5(13) . .
O10 Pr1 O8 P3 70.5(13) . .
O2 Pr1 O8 P3 41.0(14) . .
N6 Pr1 O8 P3 96.1(13) . .
O3 Pr1 O9 N6 -7.6(4) . .
O1 Pr1 O9 N6 135.1(3) . .
O15 Pr1 O9 N6 -110.1(3) . .
O8 Pr1 O9 N6 -76.7(3) . .
O4 Pr1 O9 N6 120.4(3) . .
O5 Pr1 O9 N6 -166.1(3) . .
O10 Pr1 O9 N6 6.7(3) . .
O2 Pr1 O9 N6 62.0(3) . .
O3 Pr1 O10 N6 160.6(4) . .
O1 Pr1 O10 N6 -140.7(3) . .
O15 Pr1 O10 N6 108.5(4) . .
O8 Pr1 O10 N6 71.6(3) . .
O4 Pr1 O10 N6 -67.9(4) . .
O5 Pr1 O10 N6 1.7(4) . .
O9 Pr1 O10 N6 -6.8(3) . .
O2 Pr1 O10 N6 -128.3(4) . .
Pr1 O3 P1 C13 127.2(4) . .
Pr1 O3 P1 C19 -110.0(4) . .
Pr1 O3 P1 C7 6.3(5) . .
Pr1 O5 P2 C32 102.2(4) . .
Pr1 O5 P2 C38 -132.9(3) . .
Pr1 O5 P2 C26 -16.0(4) . .
Pr1 O8 P3 C60 -146.0(12) . .
Pr1 O8 P3 C54 -22.9(13) . .
Pr1 O8 P3 C48 96.1(13) . .
Pr1 O1 N1 C5 -96.3(6) . .
Pr1 O1 N1 C1 84.9(6) . .
Pr1 O10 N6 O11 -167.5(5) . .
Pr1 O10 N6 O9 11.7(5) . .
Pr1 O9 N6 O11 167.5(5) . .
Pr1 O9 N6 O10 -11.7(5) . .
O3 Pr1 N6 O11 72(2) . .
O1 Pr1 N6 O11 169(2) . .
O15 Pr1 N6 O11 -6(3) . .
O8 Pr1 N6 O11 -8(2) . .
O4 Pr1 N6 O11 -157(2) . .
O5 Pr1 N6 O11 -87(2) . .
O9 Pr1 N6 O11 -101(3) . .
O10 Pr1 N6 O11 91(3) . .
O2 Pr1 N6 O11 139(2) . .
O3 Pr1 N6 O10 -18.8(4) . .
O1 Pr1 N6 O10 77.6(5) . .
O15 Pr1 N6 O10 -97.2(4) . .
O8 Pr1 N6 O10 -99.1(4) . .
O4 Pr1 N6 O10 112.2(4) . .
O5 Pr1 N6 O10 -178.6(3) . .
O9 Pr1 N6 O10 167.7(5) . .
O2 Pr1 N6 O10 48.3(3) . .
O3 Pr1 N6 O9 173.5(3) . .
O1 Pr1 N6 O9 -90.1(5) . .
O15 Pr1 N6 O9 95.1(4) . .
O8 Pr1 N6 O9 93.2(3) . .
O4 Pr1 N6 O9 -55.5(3) . .
O5 Pr1 N6 O9 13.7(3) . .
O10 Pr1 N6 O9 -167.7(5) . .
O2 Pr1 N6 O9 -119.4(3) . .
O1 N1 C1 C2 -176.8(5) . .
C5 N1 C1 C2 4.4(9) . .
O1 N1 C1 C25 6.0(8) . .
C5 N1 C1 C25 -172.7(6) . .
N1 C1 C2 C3 -3.0(10) . .
C25 C1 C2 C3 174.0(6) . .
C1 C2 C3 C4 0.1(10) . .
C2 C3 C4 C5 1.4(10) . .
O1 N1 C5 C4 178.3(5) . .
C1 N1 C5 C4 -3.0(9) . .
O1 N1 C5 C6 -3.8(8) . .
C1 N1 C5 C6 175.0(6) . .
C3 C4 C5 N1 0.0(10) . .
C3 C4 C5 C6 -177.9(6) . .
N1 C5 C6 C7 95.5(7) . .
C4 C5 C6 C7 -86.7(8) . .
C5 C6 C7 C8 -7.8(8) . .
C5 C6 C7 P1 -128.4(5) . .
O3 P1 C7 C8 -53.3(5) . .
C13 P1 C7 C8 -175.4(4) . .
C19 P1 C7 C8 68.5(5) . .
O3 P1 C7 C6 70.5(6) . .
C13 P1 C7 C6 -51.6(6) . .
C19 P1 C7 C6 -167.7(5) . .
Pr1 O2 C8 N2 176.3(5) . .
Pr1 O2 C8 C7 -5.1(11) . .
C9 N2 C8 O2 174.7(8) . .
C11 N2 C8 O2 5.5(13) . .
C9 N2 C8 C7 -3.9(12) . .
C11 N2 C8 C7 -173.0(9) . .
C6 C7 C8 O2 -71.4(8) . .
P1 C7 C8 O2 53.7(7) . .
C6 C7 C8 N2 107.2(8) . .
P1 C7 C8 N2 -127.8(6) . .
C8 N2 C9 C10 90.1(11) . .
C11 N2 C9 C10 -100.3(11) . .
C8 N2 C11 C12 -133.7(12) . .
C9 N2 C11 C12 56.0(16) . .
O3 P1 C13 C18 11.0(6) . .
C19 P1 C13 C18 -113.5(5) . .
C7 P1 C13 C18 134.9(5) . .
O3 P1 C13 C14 -167.8(5) . .
C19 P1 C13 C14 67.6(6) . .
C7 P1 C13 C14 -44.0(6) . .
C18 C13 C14 C15 3.8(10) . .
P1 C13 C14 C15 -177.4(6) . .
C13 C14 C15 C16 -2.7(11) . .
C14 C15 C16 C17 0.5(12) . .
C15 C16 C17 C18 0.5(11) . .
C16 C17 C18 C13 0.6(10) . .
C14 C13 C18 C17 -2.8(10) . .
P1 C13 C18 C17 178.3(5) . .
O3 P1 C19 C24 -144.3(6) . .
C13 P1 C19 C24 -21.3(7) . .
C7 P1 C19 C24 93.5(6) . .
O3 P1 C19 C20 46.6(6) . .
C13 P1 C19 C20 169.7(5) . .
C7 P1 C19 C20 -75.6(6) . .
C24 C19 C20 C21 1.2(11) . .
P1 C19 C20 C21 170.6(6) . .
C19 C20 C21 C22 -0.8(12) . .
C20 C21 C22 C23 1.3(13) . .
C21 C22 C23 C24 -2.3(13) . .
C22 C23 C24 C19 2.7(12) . .
C20 C19 C24 C23 -2.1(11) . .
P1 C19 C24 C23 -171.0(6) . .
N1 C1 C25 C26 -102.8(7) . .
C2 C1 C25 C26 80.2(8) . .
C1 C25 C26 C27 17.2(8) . .
C1 C25 C26 P2 133.8(5) . .
O5 P2 C26 C27 57.5(5) . .
C32 P2 C26 C27 -63.8(5) . .
C38 P2 C26 C27 178.9(4) . .
O5 P2 C26 C25 -64.0(5) . .
C32 P2 C26 C25 174.7(4) . .
C38 P2 C26 C25 57.4(5) . .
Pr1 O4 C27 N3 -150.1(5) . .
Pr1 O4 C27 C26 27.9(10) . .
C28 N3 C27 O4 2.2(9) . .
C30 N3 C27 O4 179.7(6) . .
C28 N3 C27 C26 -175.8(6) . .
C30 N3 C27 C26 1.7(10) . .
C25 C26 C27 O4 53.7(7) . .
P2 C26 C27 O4 -65.0(6) . .
C25 C26 C27 N3 -128.3(6) . .
P2 C26 C27 N3 113.0(6) . .
C27 N3 C28 C29 86.2(8) . .
C30 N3 C28 C29 -91.4(7) . .
C27 N3 C30 C31 89.6(9) . .
C28 N3 C30 C31 -92.8(8) . .
O5 P2 C32 C33 3.0(6) . .
C38 P2 C32 C33 -122.5(6) . .
C26 P2 C32 C33 124.7(5) . .
O5 P2 C32 C37 -175.7(5) . .
C38 P2 C32 C37 58.9(6) . .
C26 P2 C32 C37 -53.9(6) . .
C37 C32 C33 C34 -0.6(10) . .
P2 C32 C33 C34 -179.3(6) . .
C32 C33 C34 C35 4.3(12) . .
C33 C34 C35 C36 -4.2(13) . .
C34 C35 C36 C37 0.3(14) . .
C35 C36 C37 C32 3.6(13) . .
C33 C32 C37 C36 -3.5(11) . .
P2 C32 C37 C36 175.2(6) . .
O5 P2 C38 C39 166.5(6) . .
C32 P2 C38 C39 -68.5(7) . .
C26 P2 C38 C39 45.3(7) . .
O5 P2 C38 C43 -8.8(6) . .
C32 P2 C38 C43 116.2(6) . .
C26 P2 C38 C43 -130.1(6) . .
C43 C38 C39 C40 -1.3(11) . .
P2 C38 C39 C40 -176.6(6) . .
C38 C39 C40 C41 0.3(12) . .
C39 C40 C41 C42 0.8(12) . .
C40 C41 C42 C43 -1.0(13) . .
C41 C42 C43 C38 -0.1(12) . .
C39 C38 C43 C42 1.2(11) . .
P2 C38 C43 C42 176.7(6) . .
O6 N4 C44 C45 179.2(4) . .
C44 N4 C44 C45 -0.8(4) 2_556 .
O6 N4 C44 C47 -3.2(6) . .
C44 N4 C44 C47 176.8(6) 2_556 .
N4 C44 C45 C46 1.6(8) . .
C47 C44 C45 C46 -175.9(5) . .
C44 C45 C46 C45 -0.8(4) . 2_556
N4 C44 C47 C48 67.5(7) . .
C45 C44 C47 C48 -115.0(7) . .
C44 C47 C48 C49 178.4(5) . .
C44 C47 C48 P3 58.2(6) . .
O8 P3 C48 C49 -74.2(5) . .
C60 P3 C48 C49 162.7(4) . .
C54 P3 C48 C49 48.2(5) . .
O8 P3 C48 C47 45.2(5) . .
C60 P3 C48 C47 -77.9(5) . .
C54 P3 C48 C47 167.6(4) . .
C52 N5 C49 O7 -175.5(7) . .
C50 N5 C49 O7 0.0(9) . .
C52 N5 C49 C48 5.4(10) . .
C50 N5 C49 C48 -179.1(6) . .
C47 C48 C49 O7 -58.8(7) . .
P3 C48 C49 O7 63.4(7) . .
C47 C48 C49 N5 120.3(6) . .
P3 C48 C49 N5 -117.5(5) . .
C49 N5 C50 C51 -91.9(8) . .
C52 N5 C50 C51 84.0(9) . .
C49 N5 C52 C53 -96.7(11) . .
C50 N5 C52 C53 87.8(11) . .
O8 P3 C54 C59 25.3(5) . .
C60 P3 C54 C59 150.5(5) . .
C48 P3 C54 C59 -98.5(5) . .
O8 P3 C54 C55 -158.2(5) . .
C60 P3 C54 C55 -32.9(6) . .
C48 P3 C54 C55 78.0(5) . .
C59 C54 C55 C56 -1.2(9) . .
P3 C54 C55 C56 -177.7(5) . .
C54 C55 C56 C57 0.1(10) . .
C55 C56 C57 C58 0.6(10) . .
C56 C57 C58 C59 -0.2(11) . .
C55 C54 C59 C58 1.6(9) . .
P3 C54 C59 C58 178.2(5) . .
C57 C58 C59 C54 -0.9(10) . .
O8 P3 C60 C65 -172.3(5) . .
C54 P3 C60 C65 63.2(6) . .
C48 P3 C60 C65 -48.8(6) . .
O8 P3 C60 C61 6.4(6) . .
C54 P3 C60 C61 -118.1(5) . .
C48 P3 C60 C61 129.9(5) . .
C65 C60 C61 C62 1.3(9) . .
P3 C60 C61 C62 -177.5(5) . .
C60 C61 C62 C63 -1.4(10) . .
C61 C62 C63 C64 -0.6(11) . .
C62 C63 C64 C65 2.7(10) . .
C63 C64 C65 C60 -2.9(10) . .
C61 C60 C65 C64 0.9(9) . .
P3 C60 C65 C64 179.6(5) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.001 1120 478 ' '
2 0.500 0.500 0.676 1120 478 ' '
