#------------------------------------------------------------------------------
#$Date: 2017-01-04 15:24:13 +0200 (Wed, 04 Jan 2017) $
#$Revision: 189829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/64/7226419.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_7226419
loop_
_publ_author_name
'Rong, Jiewei'
'Zhang, Wenwei'
'Bai, Junfeng'
_publ_section_title
;
 Highly thermostable lanthanide(iii) MOFs constructed from
 4,4′,4′′-s-triazine-2,4,6-triyl-tribenzoate ligand:
 synthesis, structure, and tunable white-light emission
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7728
_journal_paper_doi               10.1039/C6CE01585A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C60 H60 N6 O18 Pr2 S6'
_chemical_formula_weight         1627.32
_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
;
2016-03-29 deposited with the CCDC.
2016-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                110.6340(10)
_cell_angle_beta                 110.9040(10)
_cell_angle_gamma                96.3680(10)
_cell_formula_units_Z            2
_cell_length_a                   16.1230(8)
_cell_length_b                   16.3385(8)
_cell_length_c                   17.2058(8)
_cell_measurement_reflns_used    1786
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      1.26
_cell_volume                     3814.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'bruker smart'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi and omega 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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65819
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         3.254
_refine_diff_density_min         -2.230
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         17292
_refine_ls_number_restraints     185
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0967P)²+15.6429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                15067
_reflns_number_total             17292
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            c6ce01585a2.cif
_cod_data_source_block           pr
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'c60 h60 n6 o18 pr2 s6' to 'C60 H60 N6 O18 Pr2 S6'.

 Adding full bibliography for 7226417--7226424.cif.
;
_cod_original_sg_symbol_H-M      'p-1   '
_cod_original_formula_sum        'c60 h60 n6 o18 pr2 s6'
_cod_database_code               7226419
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 0.4970(3) 0.0944(4) 1.2919(3) 0.0399(11) Uani 1 1 d . . .
C2 C 0.3943(3) 0.0502(4) 1.2403(3) 0.0378(10) Uani 1 1 d . . .
C3 C 0.3499(3) -0.0038(4) 1.2672(4) 0.0477(13) Uani 1 1 d . . .
H3 H 0.3832 -0.0132 1.3184 0.057 Uiso 1 1 calc R . .
C4 C 0.3428(4) 0.0645(5) 1.1644(4) 0.0608(19) Uani 1 1 d . . .
H4 H 0.3718 0.1031 1.1473 0.073 Uiso 1 1 calc R . .
C5 C 0.2552(3) -0.0444(4) 1.2181(4) 0.0475(13) Uani 1 1 d . . .
H5 H 0.2256 -0.0793 1.2379 0.057 Uiso 1 1 calc R . .
C6 C 0.2495(4) 0.0227(5) 1.1139(4) 0.0607(19) Uani 1 1 d . . .
H6 H 0.2165 0.0319 1.0625 0.073 Uiso 1 1 calc R . .
C7 C 0.2049(3) -0.0334(3) 1.1402(3) 0.0353(10) Uani 1 1 d . . .
C8 C 0.1056(3) -0.0791(3) 1.0879(3) 0.0336(10) Uani 1 1 d . . .
C9 C -0.0259(3) -0.1505(3) 1.0820(3) 0.0322(9) Uani 1 1 d . . .
C10 C -0.0781(3) -0.1779(3) 1.1292(3) 0.0351(10) Uani 1 1 d . . .
C11 C -0.0468(4) -0.1325(4) 1.2234(4) 0.0527(16) Uani 1 1 d . . .
H11 H 0.0084 -0.0868 1.2578 0.063 Uiso 1 1 calc R . .
C12 C -0.1582(4) -0.2477(4) 1.0795(3) 0.0472(13) Uani 1 1 d . . .
H12 H -0.1795 -0.2783 1.0162 0.057 Uiso 1 1 calc R . .
C13 C -0.0977(4) -0.1551(4) 1.2660(3) 0.0530(16) Uani 1 1 d . . .
H13 H -0.0776 -0.1228 1.3289 0.064 Uiso 1 1 calc R . .
C14 C -0.2070(4) -0.2724(4) 1.1229(4) 0.0473(13) Uani 1 1 d . . .
H14 H -0.2597 -0.3210 1.0890 0.057 Uiso 1 1 calc R . .
C15 C -0.1779(3) -0.2250(4) 1.2168(3) 0.0352(10) Uani 1 1 d . . .
C16 C -0.2328(3) -0.2504(3) 1.2639(3) 0.0332(9) Uani 1 1 d . . .
C17 C -0.0245(3) -0.1403(3) 0.9552(3) 0.0324(9) Uani 1 1 d . . .
C18 C -0.0724(3) -0.1628(3) 0.8565(3) 0.0333(9) Uani 1 1 d . . .
C19 C -0.1574(3) -0.2283(4) 0.8036(3) 0.0456(13) Uani 1 1 d . . .
H19 H -0.1845 -0.2550 0.8314 0.055 Uiso 1 1 calc R . .
C20 C -0.0339(3) -0.1223(4) 0.8137(3) 0.0425(12) Uani 1 1 d . . .
H20 H 0.0228 -0.0787 0.8480 0.051 Uiso 1 1 calc R . .
C21 C -0.2017(3) -0.2538(4) 0.7100(3) 0.0447(13) Uani 1 1 d . . .
H21 H -0.2579 -0.2981 0.6753 0.054 Uiso 1 1 calc R . .
C22 C -0.0798(4) -0.1468(4) 0.7198(3) 0.0435(12) Uani 1 1 d . . .
H22 H -0.0544 -0.1181 0.6923 0.052 Uiso 1 1 calc R . .
C23 C -0.1628(3) -0.2134(3) 0.6672(3) 0.0341(9) Uani 1 1 d . . .
C24 C -0.2103(3) -0.2449(4) 0.5642(3) 0.0361(10) Uani 1 1 d . . .
C25 C 0.7895(3) 0.2607(4) 1.3041(3) 0.0404(11) Uani 1 1 d . . .
C26 C 0.8390(3) 0.2862(4) 1.2526(3) 0.0359(10) Uani 1 1 d . . .
C27 C 0.9340(3) 0.3192(5) 1.2925(4) 0.0474(14) Uani 1 1 d . . .
H27 H 0.9683 0.3256 1.3517 0.057 Uiso 1 1 calc R . .
C28 C 0.7887(3) 0.2735(5) 1.1633(4) 0.0484(14) Uani 1 1 d . . .
H28 H 0.7249 0.2506 1.1360 0.058 Uiso 1 1 calc R . .
C29 C 0.9781(3) 0.3428(4) 1.2447(3) 0.0445(13) Uani 1 1 d . . .
H29 H 1.0418 0.3667 1.2725 0.053 Uiso 1 1 calc R . .
C30 C 0.8326(3) 0.2946(5) 1.1145(4) 0.0474(14) Uani 1 1 d . . .
H30 H 0.7985 0.2845 1.0540 0.057 Uiso 1 1 calc R . .
C31 C 0.9277(3) 0.3309(3) 1.1554(3) 0.0310(9) Uani 1 1 d . . .
C32 C 0.9742(3) 0.3574(3) 1.1041(3) 0.0315(9) Uani 1 1 d . . .
C33 C 1.1020(3) 0.4219(3) 1.0990(3) 0.0308(9) Uani 1 1 d . . .
C34 C 1.2030(3) 0.4659(3) 1.1445(3) 0.0317(9) Uani 1 1 d . . .
C35 C 1.2555(3) 0.4788(4) 1.2338(3) 0.0431(13) Uani 1 1 d . . .
H35 H 1.2272 0.4608 1.2659 0.052 Uiso 1 1 calc R . .
C36 C 1.2449(3) 0.4946(4) 1.0976(3) 0.0418(12) Uani 1 1 d . . .
H36 H 1.2100 0.4860 1.0377 0.050 Uiso 1 1 calc R . .
C37 C 1.3500(3) 0.5185(4) 1.2754(3) 0.0427(12) Uani 1 1 d . . .
H37 H 1.3851 0.5258 1.3348 0.051 Uiso 1 1 calc R . .
C38 C 1.3393(3) 0.5364(4) 1.1398(3) 0.0404(11) Uani 1 1 d . . .
H38 H 1.3670 0.5570 1.1088 0.048 Uiso 1 1 calc R . .
C39 C 1.3919(3) 0.5471(3) 1.2283(3) 0.0328(9) Uani 1 1 d . . .
C40 C 1.4937(3) 0.5919(3) 1.2748(3) 0.0319(9) Uani 1 1 d . . .
C41 C 0.9670(3) 0.3648(3) 0.9737(3) 0.0326(9) Uani 1 1 d . . .
C42 C 0.9137(3) 0.3442(3) 0.8754(3) 0.0351(10) Uani 1 1 d . . .
C43 C 0.8200(3) 0.2999(4) 0.8306(3) 0.0466(13) Uani 1 1 d . . .
H43 H 0.7897 0.2848 0.8626 0.056 Uiso 1 1 calc R . .
C44 C 0.9572(3) 0.3696(5) 0.8282(4) 0.0493(15) Uani 1 1 d . . .
H44 H 1.0194 0.4008 0.8583 0.059 Uiso 1 1 calc R . .
C45 C 0.7717(3) 0.2782(4) 0.7378(3) 0.0471(14) Uani 1 1 d . . .
H45 H 0.7093 0.2477 0.7079 0.056 Uiso 1 1 calc R . .
C46 C 0.9080(3) 0.3486(5) 0.7356(3) 0.0488(14) Uani 1 1 d . . .
H46 H 0.9376 0.3665 0.7044 0.059 Uiso 1 1 calc R . .
C47 C 0.8156(3) 0.3015(3) 0.6894(3) 0.0337(9) Uani 1 1 d . . .
C48 C 0.7656(3) 0.2756(3) 0.5890(3) 0.0326(9) Uani 1 1 d . . .
C49 C 0.7572(13) 0.0232(13) 1.5620(13) 0.185(6) Uani 1 1 d U . .
H49A H 0.8176 0.0444 1.6117 0.277 Uiso 1 1 d R . .
H49B H 0.7266 -0.0352 1.5535 0.277 Uiso 1 1 d R . .
H49C H 0.7221 0.0654 1.5761 0.277 Uiso 1 1 d R . .
C50 C 0.8773(7) -0.0030(6) 1.5024(8) 0.096(3) Uani 1 1 d U . .
H50A H 0.9085 -0.0025 1.4642 0.144 Uiso 1 1 calc R . .
H50B H 0.8716 -0.0600 1.5071 0.144 Uiso 1 1 calc R . .
H50C H 0.9122 0.0456 1.5624 0.144 Uiso 1 1 calc R . .
C51 C 0.7491(12) -0.0399(16) 1.1428(15) 0.142(6) Uani 0.697(8) 1 d PDU A 1
H51A H 0.7520 -0.0185 1.0984 0.212 Uiso 0.697(8) 1 calc PR A 1
H51B H 0.7361 -0.1049 1.1169 0.212 Uiso 0.697(8) 1 calc PR A 1
H51C H 0.8071 -0.0141 1.1961 0.212 Uiso 0.697(8) 1 calc PR A 1
C52 C 0.6068(15) 0.0316(16) 1.0988(15) 0.123(6) Uani 0.697(8) 1 d PDU A 1
H52A H 0.5423 0.0005 1.0702 0.184 Uiso 0.697(8) 1 calc PR A 1
H52B H 0.6296 0.0220 1.0527 0.184 Uiso 0.697(8) 1 calc PR A 1
H52C H 0.6152 0.0955 1.1311 0.184 Uiso 0.697(8) 1 calc PR A 1
C51' C 0.792(3) 0.016(2) 1.172(3) 0.106(9) Uani 0.303(8) 1 d PDU A 2
H51D H 0.7734 -0.0116 1.1072 0.159 Uiso 0.303(8) 1 d PR A 2
H51E H 0.8003 -0.0301 1.1953 0.159 Uiso 0.303(8) 1 d PR A 2
H51F H 0.8490 0.0621 1.2016 0.159 Uiso 0.303(8) 1 d PR A 2
C52' C 0.635(3) 0.050(4) 1.088(4) 0.116(10) Uani 0.303(8) 1 d PDU A 2
H52D H 0.6506 0.0993 1.0728 0.173 Uiso 0.303(8) 1 d PR A 2
H52E H 0.5722 0.0417 1.0810 0.173 Uiso 0.303(8) 1 d PR A 2
H52F H 0.6404 -0.0046 1.0469 0.173 Uiso 0.303(8) 1 d PR A 2
C53 C 0.7707(6) 0.4788(6) 1.4769(8) 0.089(3) Uani 1 1 d U . .
H53A H 0.8240 0.4559 1.4900 0.133 Uiso 1 1 calc R . .
H53B H 0.7888 0.5433 1.5131 0.133 Uiso 1 1 calc R . .
H53C H 0.7431 0.4662 1.4130 0.133 Uiso 1 1 calc R . .
C54 C 0.6081(5) 0.4877(5) 1.4827(6) 0.0698(19) Uani 1 1 d U . .
H54A H 0.5981 0.4926 1.4262 0.105 Uiso 1 1 calc R . .
H54B H 0.6309 0.5474 1.5321 0.105 Uiso 1 1 calc R . .
H54C H 0.5510 0.4571 1.4780 0.105 Uiso 1 1 calc R . .
C55 C -0.0090(10) -0.2345(10) 0.4665(9) 0.073(3) Uani 0.826(5) 1 d PU B 1
H55A H -0.0059 -0.2499 0.4086 0.109 Uiso 0.826(5) 1 calc PR B 1
H55B H 0.0523 -0.2123 0.5149 0.109 Uiso 0.826(5) 1 calc PR B 1
H55C H -0.0410 -0.1882 0.4762 0.109 Uiso 0.826(5) 1 calc PR B 1
C56 C -0.0097(11) -0.4110(12) 0.4303(9) 0.058(3) Uani 0.826(5) 1 d PU B 1
H56A H -0.0316 -0.4650 0.4356 0.087 Uiso 0.826(5) 1 calc PR B 1
H56B H 0.0554 -0.3865 0.4683 0.087 Uiso 0.826(5) 1 calc PR B 1
H56C H -0.0215 -0.4255 0.3676 0.087 Uiso 0.826(5) 1 calc PR B 1
C55' C -0.011(4) -0.251(5) 0.434(4) 0.058(9) Uani 0.174(5) 1 d PU B 2
H55D H -0.0347 -0.2159 0.4011 0.087 Uiso 0.174(5) 1 calc PR B 2
H55E H 0.0470 -0.2580 0.4327 0.087 Uiso 0.174(5) 1 calc PR B 2
H55F H -0.0015 -0.2200 0.4968 0.087 Uiso 0.174(5) 1 calc PR B 2
C56' C -0.019(5) -0.410(6) 0.406(4) 0.049(9) Uani 0.174(5) 1 d PU B 2
H56D H -0.0103 -0.4137 0.4625 0.073 Uiso 0.174(5) 1 calc PR B 2
H56E H 0.0406 -0.3917 0.4070 0.073 Uiso 0.174(5) 1 calc PR B 2
H56F H -0.0519 -0.4690 0.3558 0.073 Uiso 0.174(5) 1 calc PR B 2
C57 C -0.4324(7) -0.5334(7) 0.0929(6) 0.100(3) Uani 1 1 d U . .
H57A H -0.4924 -0.5570 0.0876 0.149 Uiso 1 1 calc R . .
H57B H -0.4299 -0.5628 0.0350 0.149 Uiso 1 1 calc R . .
H57C H -0.4210 -0.4692 0.1102 0.149 Uiso 1 1 calc R . .
C58 C -0.2494(7) -0.5166(7) 0.1611(7) 0.092(3) Uani 1 1 d U . .
H58A H -0.2453 -0.4562 0.1649 0.137 Uiso 1 1 calc R . .
H58B H -0.2558 -0.5567 0.1017 0.137 Uiso 1 1 calc R . .
H58C H -0.1944 -0.5168 0.2076 0.137 Uiso 1 1 calc R . .
C59 C -0.4983(5) -0.1104(5) 0.4565(6) 0.073(2) Uani 1 1 d U . .
H59A H -0.4498 -0.0716 0.5159 0.110 Uiso 1 1 calc R . .
H59B H -0.5566 -0.1147 0.4600 0.110 Uiso 1 1 calc R . .
H59C H -0.4982 -0.0855 0.4136 0.110 Uiso 1 1 calc R . .
C60 C -0.4620(5) -0.2397(5) 0.5195(5) 0.0630(17) Uani 1 1 d U . .
H60A H -0.4454 -0.2957 0.5122 0.094 Uiso 1 1 calc R . .
H60B H -0.5176 -0.2430 0.5284 0.094 Uiso 1 1 calc R . .
H60C H -0.4131 -0.1905 0.5719 0.094 Uiso 1 1 calc R . .
Pr1 Pr 0.692210(14) 0.190808(17) 1.390091(15) 0.02960(8) Uani 1 1 d . . .
Pr2 Pr -0.309165(14) -0.322036(16) 0.362771(15) 0.02658(8) Uani 1 1 d . . .
N1 N 0.0628(3) -0.1061(3) 1.1327(3) 0.0377(9) Uani 1 1 d . . .
N2 N -0.0728(3) -0.1712(3) 0.9930(3) 0.0381(9) Uani 1 1 d . . .
N3 N 0.0645(3) -0.0923(3) 0.9999(3) 0.0386(9) Uani 1 1 d . . .
N4 N 1.0648(2) 0.3982(3) 1.1489(3) 0.0338(8) Uani 1 1 d . . .
N5 N 0.9220(3) 0.3376(3) 1.0159(3) 0.0371(9) Uani 1 1 d . . .
N6 N 1.0565(3) 0.4074(3) 1.0123(3) 0.0354(9) Uani 1 1 d . . .
O1 O 0.5433(2) 0.0754(3) 1.3561(3) 0.0502(10) Uani 1 1 d . . .
O2 O 0.5314(3) 0.1495(3) 1.2701(3) 0.0624(13) Uani 1 1 d . . .
O3 O -0.2139(3) -0.1999(3) 1.3455(3) 0.0493(9) Uani 1 1 d . . .
O4 O -0.2950(3) -0.3244(3) 1.2201(3) 0.0506(10) Uani 1 1 d . . .
O5 O -0.2721(2) -0.3194(3) 0.5188(2) 0.0418(8) Uani 1 1 d . . .
O6 O -0.1855(3) -0.1997(3) 0.5276(2) 0.0446(9) Uani 1 1 d . . .
O7 O 0.7040(2) 0.2430(4) 1.2713(3) 0.0560(11) Uani 1 1 d . . .
O8 O 0.8361(3) 0.2593(4) 1.3799(3) 0.0569(12) Uani 1 1 d . . .
O9 O 1.5407(2) 0.5932(3) 1.3518(2) 0.0398(8) Uani 1 1 d . . .
O10 O 1.5285(2) 0.6279(3) 1.2354(2) 0.0398(8) Uani 1 1 d . . .
O11 O 0.8084(2) 0.3020(3) 0.5497(2) 0.0404(8) Uani 1 1 d . . .
O12 O 0.6829(2) 0.2257(3) 0.5452(2) 0.0472(9) Uani 1 1 d . . .
O13 O 0.7857(3) 0.1058(3) 1.4601(3) 0.0676(13) Uani 1 1 d . . .
O14 O 0.6905(5) 0.0552(4) 1.2644(4) 0.0838(17) Uani 1 1 d U . .
O15 O 0.6447(3) 0.3320(3) 1.4256(3) 0.0545(10) Uani 1 1 d . . .
O16 O -0.1635(2) -0.3638(3) 0.3919(3) 0.0543(10) Uani 1 1 d . . .
O17 O -0.3381(3) -0.4853(3) 0.2692(3) 0.0587(11) Uani 1 1 d . . .
O18 O -0.3847(3) -0.2056(3) 0.4179(3) 0.0510(9) Uani 1 1 d . . .
S1 S 0.77074(18) 0.01100(16) 1.4554(2) 0.1006(8) Uani 1 1 d U . .
S2 S 0.6648(3) -0.0087(3) 1.1731(2) 0.1021(16) Uani 0.697(8) 1 d PDU A 1
S2' S 0.7182(8) 0.0495(8) 1.1783(9) 0.115(4) Uani 0.303(8) 1 d PU A 2
S3 S 0.68955(12) 0.42528(11) 1.50418(11) 0.0551(4) Uani 1 1 d U A .
S4 S -0.06763(10) -0.32989(13) 0.46635(12) 0.0456(5) Uani 0.826(5) 1 d PU B 1
S4' S -0.0750(5) -0.3386(7) 0.3926(6) 0.051(2) Uani 0.174(5) 1 d PU B 2
S5 S -0.34735(13) -0.55433(12) 0.17793(14) 0.0722(5) Uani 1 1 d U B .
S6 S -0.48028(10) -0.22098(11) 0.41897(11) 0.0535(3) Uani 1 1 d U B .
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'
pr pr -0.2180 2.8214 'international tables vol c tables 4.2.6.8 and 6.1.1.4'
s s 0.1246 0.1234 '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
O2 C1 O1 122.9(4) . .
O2 C1 C2 118.2(5) . .
O1 C1 C2 118.9(5) . .
O2 C1 Pr1 58.6(3) . .
O1 C1 Pr1 64.3(3) . .
C2 C1 Pr1 176.1(4) . .
C3 C2 C4 118.8(4) . .
C3 C2 C1 121.3(5) . .
C4 C2 C1 119.9(5) . .
C2 C3 C5 120.3(5) . .
C2 C3 H3 119.9 . .
C5 C3 H3 119.9 . .
C6 C4 C2 121.3(5) . .
C6 C4 H4 119.4 . .
C2 C4 H4 119.4 . .
C7 C5 C3 120.9(5) . .
C7 C5 H5 119.6 . .
C3 C5 H5 119.6 . .
C4 C6 C7 119.9(5) . .
C4 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C5 C7 C6 118.8(4) . .
C5 C7 C8 119.9(4) . .
C6 C7 C8 121.3(4) . .
N3 C8 N1 124.7(4) . .
N3 C8 C7 118.6(4) . .
N1 C8 C7 116.6(4) . .
N1 C9 N2 125.7(4) . .
N1 C9 C10 117.1(4) . .
N2 C9 C10 117.1(4) . .
C12 C10 C11 119.5(4) . .
C12 C10 C9 120.4(4) . .
C11 C10 C9 120.1(4) . .
C13 C11 C10 119.8(5) . .
C13 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C10 C12 C14 120.5(5) . .
C10 C12 H12 119.8 . .
C14 C12 H12 119.8 . .
C15 C13 C11 121.0(5) . .
C15 C13 H13 119.5 . .
C11 C13 H13 119.5 . .
C12 C14 C15 120.4(5) . .
C12 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C13 C15 C14 118.7(4) . .
C13 C15 C16 120.9(4) . .
C14 C15 C16 120.4(4) . .
O3 C16 O4 121.7(4) . .
O3 C16 C15 120.0(4) . .
O4 C16 C15 118.3(4) . .
O3 C16 Pr2 61.7(2) . 1_556
O4 C16 Pr2 61.0(2) . 1_556
C15 C16 Pr2 167.3(3) . 1_556
N2 C17 N3 124.9(4) . .
N2 C17 C18 117.3(4) . .
N3 C17 C18 117.8(4) . .
C20 C18 C19 118.8(4) . .
C20 C18 C17 121.8(4) . .
C19 C18 C17 119.4(4) . .
C21 C19 C18 120.6(4) . .
C21 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C18 C20 C22 120.4(4) . .
C18 C20 H20 119.8 . .
C22 C20 H20 119.8 . .
C19 C21 C23 120.5(4) . .
C19 C21 H21 119.7 . .
C23 C21 H21 119.7 . .
C23 C22 C20 120.6(4) . .
C23 C22 H22 119.7 . .
C20 C22 H22 119.7 . .
C22 C23 C21 119.1(4) . .
C22 C23 C24 121.1(4) . .
C21 C23 C24 119.7(4) . .
O6 C24 O5 122.9(4) . .
O6 C24 C23 120.0(4) . .
O5 C24 C23 117.0(4) . .
O6 C24 Pr2 64.8(3) . .
O5 C24 Pr2 58.1(2) . .
C23 C24 Pr2 174.9(3) . .
O7 C25 O8 121.7(4) . .
O7 C25 C26 119.1(5) . .
O8 C25 C26 119.2(4) . .
O7 C25 Pr1 60.6(3) . .
O8 C25 Pr1 61.6(2) . .
C26 C25 Pr1 173.6(4) . .
C28 C26 C27 119.7(4) . .
C28 C26 C25 119.3(4) . .
C27 C26 C25 120.9(4) . .
C29 C27 C26 120.1(4) . .
C29 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C30 C28 C26 120.3(4) . .
C30 C28 H28 119.9 . .
C26 C28 H28 119.9 . .
C27 C29 C31 120.3(4) . .
C27 C29 H29 119.9 . .
C31 C29 H29 119.9 . .
C28 C30 C31 120.3(4) . .
C28 C30 H30 119.8 . .
C31 C30 H30 119.8 . .
C29 C31 C30 119.2(4) . .
C29 C31 C32 120.7(4) . .
C30 C31 C32 120.2(4) . .
N4 C32 N5 125.1(4) . .
N4 C32 C31 117.7(4) . .
N5 C32 C31 117.2(4) . .
N6 C33 N4 125.2(4) . .
N6 C33 C34 117.7(4) . .
N4 C33 C34 117.0(4) . .
C36 C34 C35 119.7(4) . .
C36 C34 C33 119.8(4) . .
C35 C34 C33 120.6(4) . .
C34 C35 C37 120.3(4) . .
C34 C35 H35 119.8 . .
C37 C35 H35 119.8 . .
C34 C36 C38 120.1(4) . .
C34 C36 H36 119.9 . .
C38 C36 H36 119.9 . .
C39 C37 C35 119.9(4) . .
C39 C37 H37 120.0 . .
C35 C37 H37 120.0 . .
C39 C38 C36 120.0(4) . .
C39 C38 H38 120.0 . .
C36 C38 H38 120.0 . .
C37 C39 C38 119.9(4) . .
C37 C39 C40 119.5(4) . .
C38 C39 C40 120.6(4) . .
O9 C40 O10 122.8(4) . .
O9 C40 C39 118.8(4) . .
O10 C40 C39 118.5(4) . .
O9 C40 Pr2 61.7(2) . 1_766
O10 C40 Pr2 61.1(2) . 1_766
C39 C40 Pr2 179.4(4) . 1_766
N6 C41 N5 125.0(4) . .
N6 C41 C42 117.4(4) . .
N5 C41 C42 117.6(4) . .
C44 C42 C43 119.6(4) . .
C44 C42 C41 119.9(4) . .
C43 C42 C41 120.5(4) . .
C45 C43 C42 119.9(4) . .
C45 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C42 C44 C46 120.1(4) . .
C42 C44 H44 120.0 . .
C46 C44 H44 120.0 . .
C47 C45 C43 120.8(4) . .
C47 C45 H45 119.6 . .
C43 C45 H45 119.6 . .
C47 C46 C44 120.8(4) . .
C47 C46 H46 119.6 . .
C44 C46 H46 119.6 . .
C46 C47 C45 118.8(4) . .
C46 C47 C48 119.8(4) . .
C45 C47 C48 121.4(4) . .
O11 C48 O12 122.2(4) . .
O11 C48 C47 118.3(4) . .
O12 C48 C47 119.6(4) . .
O11 C48 Pr1 60.5(2) . 1_554
O12 C48 Pr1 63.1(2) . 1_554
C47 C48 Pr1 165.9(4) . 1_554
S1 C49 H49A 108.1 . .
S1 C49 H49B 108.7 . .
H49A C49 H49B 109.5 . .
S1 C49 H49C 111.7 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
S1 C50 H50A 109.5 . .
S1 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
S1 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
S2 C51 H51D 121.4 . .
H51A C51 H51D 17.3 . .
H51B C51 H51D 112.6 . .
H51C C51 H51D 92.8 . .
S2 C51 H51E 108.7 . .
H51A C51 H51E 123.1 . .
H51B C51 H51E 95.4 . .
H51C C51 H51E 16.0 . .
H51D C51 H51E 105.9 . .
S2 C52 H52D 125.2 . .
H52A C52 H52D 125.0 . .
H52B C52 H52D 49.5 . .
H52C C52 H52D 60.0 . .
S2 C52 H52E 148.8 . .
H52A C52 H52E 47.0 . .
H52B C52 H52E 99.2 . .
H52C C52 H52E 70.6 . .
H52D C52 H52E 82.9 . .
S2 C52 H52F 90.9 . .
H52A C52 H52F 107.9 . .
H52B C52 H52F 21.4 . .
H52C C52 H52F 127.6 . .
H52D C52 H52F 68.7 . .
H52E C52 H52F 114.2 . .
S2' C51' H51D 101.8 . .
S2' C51' H51E 113.3 . .
H51D C51' H51E 109.5 . .
S2' C51' H51F 113.0 . .
H51D C51' H51F 109.5 . .
H51E C51' H51F 109.5 . .
S2' C52' H52D 113.7 . .
S2' C52' H52E 121.1 . .
H52D C52' H52E 109.5 . .
S2' C52' H52F 91.8 . .
H52D C52' H52F 109.5 . .
H52E C52' H52F 109.5 . .
S3 C53 H53A 109.5 . .
S3 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
S3 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
S3 C54 H54A 109.5 . .
S3 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
S3 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
S4' C55' H55D 109.5 . .
S4' C55' H55E 109.5 . .
H55D C55' H55E 109.5 . .
S4' C55' H55F 109.5 . .
H55D C55' H55F 109.5 . .
H55E C55' H55F 109.5 . .
S4' C56' H56D 109.5 . .
S4' C56' H56E 109.5 . .
H56D C56' H56E 109.5 . .
S4' C56' H56F 109.5 . .
H56D C56' H56F 109.5 . .
H56E C56' H56F 109.5 . .
S5 C57 H57A 109.5 . .
S5 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
S5 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
S5 C58 H58A 109.5 . .
S5 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
S5 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
S6 C59 H59A 109.5 . .
S6 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
S6 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
S6 C60 H60A 109.5 . .
S6 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
S6 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O13 Pr1 O15 143.16(16) . .
O13 Pr1 O14 72.19(19) . .
O15 Pr1 O14 144.35(18) . .
O13 Pr1 O2 133.88(17) . .
O15 Pr1 O2 74.87(16) . .
O14 Pr1 O2 78.4(2) . .
O13 Pr1 O11 72.32(15) . 1_556
O15 Pr1 O11 72.90(13) . 1_556
O14 Pr1 O11 136.39(19) . 1_556
O2 Pr1 O11 145.17(16) . 1_556
O13 Pr1 O7 127.97(17) . .
O15 Pr1 O7 76.27(16) . .
O14 Pr1 O7 73.79(19) . .
O2 Pr1 O7 73.52(13) . .
O11 Pr1 O7 110.64(13) 1_556 .
O13 Pr1 O8 85.95(17) . .
O15 Pr1 O8 94.17(17) . .
O14 Pr1 O8 81.7(2) . .
O2 Pr1 O8 124.26(13) . .
O11 Pr1 O8 71.30(12) 1_556 .
O7 Pr1 O8 50.95(12) . .
O13 Pr1 O12 73.78(16) . 1_556
O15 Pr1 O12 75.27(15) . 1_556
O14 Pr1 O12 136.18(18) . 1_556
O2 Pr1 O12 107.52(14) . 1_556
O11 Pr1 O12 51.30(11) 1_556 1_556
O7 Pr1 O12 150.02(16) . 1_556
O8 Pr1 O12 122.39(12) . 1_556
O13 Pr1 O1 89.11(16) . .
O15 Pr1 O1 100.46(15) . .
O14 Pr1 O1 79.71(19) . .
O2 Pr1 O1 50.60(13) . .
O11 Pr1 O1 124.00(11) 1_556 .
O7 Pr1 O1 121.76(13) . .
O8 Pr1 O1 161.40(15) . .
O12 Pr1 O1 72.97(12) 1_556 .
O13 Pr1 C25 106.69(17) . .
O15 Pr1 C25 86.49(16) . .
O14 Pr1 C25 74.48(19) . .
O2 Pr1 C25 98.48(15) . .
O11 Pr1 C25 92.42(13) 1_556 .
O7 Pr1 C25 25.29(13) . .
O8 Pr1 C25 25.79(13) . .
O12 Pr1 C25 142.62(14) 1_556 .
O1 Pr1 C25 143.46(14) . .
O13 Pr1 C48 67.97(16) . 1_556
O15 Pr1 C48 75.44(14) . 1_556
O14 Pr1 C48 140.15(18) . 1_556
O2 Pr1 C48 130.57(16) . 1_556
O11 Pr1 C48 25.69(12) 1_556 1_556
O7 Pr1 C48 134.22(15) . 1_556
O8 Pr1 C48 96.42(13) . 1_556
O12 Pr1 C48 25.97(12) 1_556 1_556
O1 Pr1 C48 98.32(13) . 1_556
C25 Pr1 C48 118.07(14) . 1_556
O13 Pr1 C1 112.36(17) . .
O15 Pr1 C1 87.14(15) . .
O14 Pr1 C1 78.1(2) . .
O2 Pr1 C1 25.03(15) . .
O11 Pr1 C1 139.67(13) 1_556 .
O7 Pr1 C1 97.53(14) . .
O8 Pr1 C1 146.58(14) . .
O12 Pr1 C1 90.27(13) 1_556 .
O1 Pr1 C1 25.57(14) . .
C25 Pr1 C1 121.59(15) . .
C48 Pr1 C1 116.09(14) 1_556 .
O16 Pr2 O18 145.27(14) . .
O16 Pr2 O17 69.74(15) . .
O18 Pr2 O17 143.18(14) . .
O16 Pr2 O5 80.33(14) . .
O18 Pr2 O5 81.37(14) . .
O17 Pr2 O5 101.10(15) . .
O16 Pr2 O4 82.66(15) . 1_554
O18 Pr2 O4 110.83(15) . 1_554
O17 Pr2 O4 77.02(16) . 1_554
O5 Pr2 O4 162.40(13) . 1_554
O16 Pr2 O10 139.65(14) . 1_344
O18 Pr2 O10 74.56(14) . 1_344
O17 Pr2 O10 74.09(14) . 1_344
O5 Pr2 O10 124.49(11) . 1_344
O4 Pr2 O10 72.24(11) 1_554 1_344
O16 Pr2 O3 78.47(15) . 1_554
O18 Pr2 O3 85.69(14) . 1_554
O17 Pr2 O3 121.88(15) . 1_554
O5 Pr2 O3 120.19(12) . 1_554
O4 Pr2 O3 51.12(12) 1_554 1_554
O10 Pr2 O3 107.10(12) 1_344 1_554
O16 Pr2 O9 128.09(14) . 1_344
O18 Pr2 O9 73.58(13) . 1_344
O17 Pr2 O9 71.95(14) . 1_344
O5 Pr2 O9 74.11(11) . 1_344
O4 Pr2 O9 120.76(11) 1_554 1_344
O10 Pr2 O9 51.42(11) 1_344 1_344
O3 Pr2 O9 153.12(14) 1_554 1_344
O16 Pr2 O6 72.43(14) . .
O18 Pr2 O6 73.16(14) . .
O17 Pr2 O6 135.84(14) . .
O5 Pr2 O6 50.11(11) . .
O4 Pr2 O6 119.70(11) 1_554 .
O10 Pr2 O6 147.73(13) 1_344 .
O3 Pr2 O6 70.21(11) 1_554 .
O9 Pr2 O6 117.82(11) 1_344 .
O16 Pr2 C16 76.77(14) . 1_554
O18 Pr2 C16 101.30(14) . 1_554
O17 Pr2 C16 98.44(16) . 1_554
O5 Pr2 C16 142.39(12) . 1_554
O4 Pr2 C16 25.76(13) 1_554 1_554
O10 Pr2 C16 91.68(12) 1_344 1_554
O3 Pr2 C16 25.64(13) 1_554 1_554
O9 Pr2 C16 143.04(12) 1_344 1_554
O6 Pr2 C16 94.25(12) . 1_554
O16 Pr2 C40 139.63(14) . 1_344
O18 Pr2 C40 72.58(14) . 1_344
O17 Pr2 C40 70.78(14) . 1_344
O5 Pr2 C40 99.40(12) . 1_344
O4 Pr2 C40 96.47(12) 1_554 1_344
O10 Pr2 C40 25.70(12) 1_344 1_344
O3 Pr2 C40 131.27(14) 1_554 1_344
O9 Pr2 C40 25.72(12) 1_344 1_344
O6 Pr2 C40 136.98(13) . 1_344
C16 Pr2 C40 117.35(13) 1_554 1_344
O16 Pr2 C24 75.24(15) . .
O18 Pr2 C24 75.64(15) . .
O17 Pr2 C24 120.44(15) . .
O5 Pr2 C24 25.17(12) . .
O4 Pr2 C24 143.11(12) 1_554 .
O10 Pr2 C24 141.00(12) 1_344 .
O3 Pr2 C24 95.11(13) 1_554 .
O9 Pr2 C24 96.07(12) 1_344 .
O6 Pr2 C24 24.94(12) . .
C16 Pr2 C24 118.53(13) 1_554 .
C40 Pr2 C24 119.49(13) 1_344 .
C9 N1 C8 114.7(4) . .
C9 N2 C17 114.9(4) . .
C8 N3 C17 114.9(4) . .
C32 N4 C33 114.5(4) . .
C41 N5 C32 114.6(4) . .
C33 N6 C41 115.4(4) . .
C1 O1 Pr1 90.2(3) . .
C1 O2 Pr1 96.3(3) . .
C16 O3 Pr2 92.6(3) . 1_556
C16 O4 Pr2 93.2(3) . 1_556
C24 O5 Pr2 96.7(3) . .
C24 O6 Pr2 90.3(3) . .
C25 O7 Pr1 94.1(3) . .
C25 O8 Pr1 92.6(3) . .
C40 O9 Pr2 92.6(3) . 1_766
C40 O10 Pr2 93.2(3) . 1_766
C48 O11 Pr1 93.9(3) . 1_554
C48 O12 Pr1 91.0(3) . 1_554
S1 O13 Pr1 136.4(3) . .
S2 O14 S2' 43.4(4) . .
S2 O14 Pr1 157.8(5) . .
S2' O14 Pr1 129.0(5) . .
S3 O15 Pr1 132.8(2) . .
S4' O16 S4 47.7(4) . .
S4' O16 Pr2 141.3(5) . .
S4 O16 Pr2 138.2(3) . .
S5 O17 Pr2 144.2(3) . .
S6 O18 Pr2 127.4(2) . .
O13 S1 C50 106.2(4) . .
O13 S1 C49 104.9(6) . .
C50 S1 C49 89.2(7) . .
O14 S2 C52 109.9(9) . .
O14 S2 C51 118.2(9) . .
C52 S2 C51 105.5(11) . .
C51' S2' C52' 122(2) . .
C51' S2' O14 119.1(18) . .
C52' S2' O14 115.3(19) . .
C51' S2' H51D 30.6 . .
C52' S2' H51D 91.6 . .
O14 S2' H51D 143.2 . .
O15 S3 C54 104.9(3) . .
O15 S3 C53 104.6(4) . .
C54 S3 C53 98.0(4) . .
O16 S4 C55 109.5(6) . .
O16 S4 C56 105.8(5) . .
C55 S4 C56 102.5(8) . .
O16 S4' C55' 130(3) . .
O16 S4' C56' 111(3) . .
C55' S4' C56' 108(4) . .
O17 S5 C57 105.3(4) . .
O17 S5 C58 107.8(4) . .
C57 S5 C58 98.4(6) . .
O18 S6 C59 104.9(3) . .
O18 S6 C60 105.0(3) . .
C59 S6 C60 99.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.239(7) .
C1 O1 1.256(7) .
C1 C2 1.511(6) .
C1 Pr1 2.911(4) .
C2 C3 1.374(7) .
C2 C4 1.391(8) .
C3 C5 1.395(7) .
C3 H3 0.9300 .
C4 C6 1.381(7) .
C4 H4 0.9300 .
C5 C7 1.383(7) .
C5 H5 0.9300 .
C6 C7 1.392(7) .
C6 H6 0.9300 .
C7 C8 1.470(6) .
C8 N3 1.342(6) .
C8 N1 1.348(6) .
C9 N1 1.329(6) .
C9 N2 1.335(6) .
C9 C10 1.493(6) .
C10 C12 1.377(6) .
C10 C11 1.385(7) .
C11 C13 1.380(7) .
C11 H11 0.9300 .
C12 C14 1.379(7) .
C12 H12 0.9300 .
C13 C15 1.380(7) .
C13 H13 0.9300 .
C14 C15 1.388(7) .
C14 H14 0.9300 .
C15 C16 1.511(6) .
C16 O3 1.252(6) .
C16 O4 1.258(6) .
C16 Pr2 2.890(4) 1_556
C17 N2 1.337(6) .
C17 N3 1.344(6) .
C17 C18 1.476(6) .
C18 C20 1.394(6) .
C18 C19 1.396(6) .
C19 C21 1.385(6) .
C19 H19 0.9300 .
C20 C22 1.395(7) .
C20 H20 0.9300 .
C21 C23 1.397(7) .
C21 H21 0.9300 .
C22 C23 1.382(6) .
C22 H22 0.9300 .
C23 C24 1.515(6) .
C24 O6 1.242(6) .
C24 O5 1.261(6) .
C24 Pr2 2.945(5) .
C25 O7 1.242(6) .
C25 O8 1.263(6) .
C25 C26 1.513(6) .
C25 Pr1 2.899(5) .
C26 C28 1.382(7) .
C26 C27 1.383(6) .
C27 C29 1.382(6) .
C27 H27 0.9300 .
C28 C30 1.377(7) .
C28 H28 0.9300 .
C29 C31 1.386(6) .
C29 H29 0.9300 .
C30 C31 1.390(6) .
C30 H30 0.9300 .
C31 C32 1.482(6) .
C32 N4 1.338(6) .
C32 N5 1.341(6) .
C33 N6 1.323(6) .
C33 N4 1.341(6) .
C33 C34 1.488(5) .
C34 C36 1.383(6) .
C34 C35 1.387(6) .
C35 C37 1.389(6) .
C35 H35 0.9300 .
C36 C38 1.392(6) .
C36 H36 0.9300 .
C37 C39 1.384(6) .
C37 H37 0.9300 .
C38 C39 1.388(6) .
C38 H38 0.9300 .
C39 C40 1.502(5) .
C40 O9 1.262(6) .
C40 O10 1.262(6) .
C40 Pr2 2.906(4) 1_766
C41 N6 1.333(6) .
C41 N5 1.335(6) .
C41 C42 1.486(6) .
C42 C44 1.379(6) .
C42 C43 1.391(6) .
C43 C45 1.389(7) .
C43 H43 0.9300 .
C44 C46 1.392(7) .
C44 H44 0.9300 .
C45 C47 1.387(6) .
C45 H45 0.9300 .
C46 C47 1.383(6) .
C46 H46 0.9300 .
C47 C48 1.494(6) .
C48 O11 1.262(6) .
C48 O12 1.272(5) .
C48 Pr1 2.904(4) 1_554
C49 S1 1.868(17) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 S1 1.699(9) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 S2 1.688(9) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 S2 1.68(2) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C51' S2' 1.39(3) .
C51' H51D 0.9600 .
C51' H51E 0.9600 .
C51' H51F 0.9600 .
C52' S2' 1.66(4) .
C52' H52D 0.9600 .
C52' H52E 0.9600 .
C52' H52F 0.9600 .
C53 S3 1.780(8) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 S3 1.766(7) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 S4 1.730(16) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 S4 1.766(18) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C55' S4' 1.43(6) .
C55' H55D 0.9600 .
C55' H55E 0.9600 .
C55' H55F 0.9600 .
C56' S4' 1.59(8) .
C56' H56D 0.9600 .
C56' H56E 0.9600 .
C56' H56F 0.9600 .
C57 S5 1.779(10) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 S5 1.788(10) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 S6 1.787(7) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 S6 1.789(7) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
Pr1 O13 2.450(4) .
Pr1 O15 2.453(4) .
Pr1 O14 2.481(5) .
Pr1 O2 2.501(4) .
Pr1 O11 2.532(3) 1_556
Pr1 O7 2.533(4) .
Pr1 O8 2.552(4) .
Pr1 O12 2.589(4) 1_556
Pr1 O1 2.622(4) .
Pr1 C48 2.904(4) 1_556
Pr2 O16 2.448(4) .
Pr2 O18 2.464(4) .
Pr2 O17 2.467(4) .
Pr2 O5 2.518(3) .
Pr2 O4 2.532(4) 1_554
Pr2 O10 2.548(3) 1_344
Pr2 O3 2.548(4) 1_554
Pr2 O9 2.561(3) 1_344
Pr2 O6 2.665(4) .
Pr2 C16 2.890(4) 1_554
Pr2 C40 2.906(4) 1_344
O3 Pr2 2.548(4) 1_556
O4 Pr2 2.532(4) 1_556
O9 Pr2 2.561(3) 1_766
O10 Pr2 2.548(3) 1_766
O11 Pr1 2.532(3) 1_554
O12 Pr1 2.589(4) 1_554
O13 S1 1.509(5) .
O14 S2 1.420(6) .
O14 S2' 1.670(13) .
O15 S3 1.509(4) .
O16 S4' 1.434(9) .
O16 S4 1.494(4) .
O17 S5 1.520(5) .
O18 S6 1.541(4) .
S2' H51D 1.8431 .
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
O2 C1 C2 C3 -172.8(6) . .
O1 C1 C2 C3 5.7(8) . .
Pr1 C1 C2 C3 -138(5) . .
O2 C1 C2 C4 6.6(9) . .
O1 C1 C2 C4 -174.9(6) . .
Pr1 C1 C2 C4 42(6) . .
C4 C2 C3 C5 1.1(10) . .
C1 C2 C3 C5 -179.5(6) . .
C3 C2 C4 C6 -2.8(11) . .
C1 C2 C4 C6 177.8(7) . .
C2 C3 C5 C7 1.8(10) . .
C2 C4 C6 C7 1.6(12) . .
C3 C5 C7 C6 -3.0(10) . .
C3 C5 C7 C8 178.1(6) . .
C4 C6 C7 C5 1.3(11) . .
C4 C6 C7 C8 -179.9(7) . .
C5 C7 C8 N3 -158.9(6) . .
C6 C7 C8 N3 22.3(9) . .
C5 C7 C8 N1 20.2(8) . .
C6 C7 C8 N1 -158.6(6) . .
N1 C9 C10 C12 -158.3(5) . .
N2 C9 C10 C12 23.0(8) . .
N1 C9 C10 C11 22.4(8) . .
N2 C9 C10 C11 -156.3(6) . .
C12 C10 C11 C13 -2.5(10) . .
C9 C10 C11 C13 176.9(6) . .
C11 C10 C12 C14 0.0(10) . .
C9 C10 C12 C14 -179.3(6) . .
C10 C11 C13 C15 2.6(11) . .
C10 C12 C14 C15 2.4(10) . .
C11 C13 C15 C14 -0.3(10) . .
C11 C13 C15 C16 179.2(6) . .
C12 C14 C15 C13 -2.2(10) . .
C12 C14 C15 C16 178.3(5) . .
C13 C15 C16 O3 10.7(8) . .
C14 C15 C16 O3 -169.9(5) . .
C13 C15 C16 O4 -166.9(6) . .
C14 C15 C16 O4 12.6(8) . .
C13 C15 C16 Pr2 -83.5(17) . 1_556
C14 C15 C16 Pr2 95.9(15) . 1_556
N2 C17 C18 C20 169.5(5) . .
N3 C17 C18 C20 -11.9(8) . .
N2 C17 C18 C19 -12.4(8) . .
N3 C17 C18 C19 166.2(5) . .
C20 C18 C19 C21 1.2(9) . .
C17 C18 C19 C21 -176.9(6) . .
C19 C18 C20 C22 0.2(9) . .
C17 C18 C20 C22 178.3(5) . .
C18 C19 C21 C23 -0.9(10) . .
C18 C20 C22 C23 -2.0(9) . .
C20 C22 C23 C21 2.2(9) . .
C20 C22 C23 C24 -176.0(5) . .
C19 C21 C23 C22 -0.8(9) . .
C19 C21 C23 C24 177.5(6) . .
C22 C23 C24 O6 -14.2(8) . .
C21 C23 C24 O6 167.6(5) . .
C22 C23 C24 O5 163.1(5) . .
C21 C23 C24 O5 -15.2(8) . .
C22 C23 C24 Pr2 149(4) . .
C21 C23 C24 Pr2 -29(4) . .
O7 C25 C26 C28 -11.7(9) . .
O8 C25 C26 C28 169.4(6) . .
Pr1 C25 C26 C28 74(3) . .
O7 C25 C26 C27 170.4(6) . .
O8 C25 C26 C27 -8.5(9) . .
Pr1 C25 C26 C27 -104(3) . .
C28 C26 C27 C29 2.6(10) . .
C25 C26 C27 C29 -179.6(6) . .
C27 C26 C28 C30 -0.8(10) . .
C25 C26 C28 C30 -178.7(6) . .
C26 C27 C29 C31 -2.0(10) . .
C26 C28 C30 C31 -1.5(10) . .
C27 C29 C31 C30 -0.3(9) . .
C27 C29 C31 C32 179.0(6) . .
C28 C30 C31 C29 2.1(9) . .
C28 C30 C31 C32 -177.2(6) . .
C29 C31 C32 N4 -4.2(8) . .
C30 C31 C32 N4 175.1(5) . .
C29 C31 C32 N5 175.2(5) . .
C30 C31 C32 N5 -5.5(8) . .
N6 C33 C34 C36 3.5(7) . .
N4 C33 C34 C36 -177.9(5) . .
N6 C33 C34 C35 -176.7(5) . .
N4 C33 C34 C35 1.9(8) . .
C36 C34 C35 C37 -1.4(9) . .
C33 C34 C35 C37 178.8(5) . .
C35 C34 C36 C38 -0.1(9) . .
C33 C34 C36 C38 179.7(5) . .
C34 C35 C37 C39 1.4(10) . .
C34 C36 C38 C39 1.7(9) . .
C35 C37 C39 C38 0.2(9) . .
C35 C37 C39 C40 178.5(5) . .
C36 C38 C39 C37 -1.7(9) . .
C36 C38 C39 C40 180.0(5) . .
C37 C39 C40 O9 8.0(8) . .
C38 C39 C40 O9 -173.7(5) . .
C37 C39 C40 O10 -171.1(5) . .
C38 C39 C40 O10 7.2(8) . .
C37 C39 C40 Pr2 150(35) . 1_766
C38 C39 C40 Pr2 -32(36) . 1_766
N6 C41 C42 C44 -0.4(8) . .
N5 C41 C42 C44 -179.0(6) . .
N6 C41 C42 C43 180.0(5) . .
N5 C41 C42 C43 1.4(8) . .
C44 C42 C43 C45 2.6(10) . .
C41 C42 C43 C45 -177.8(6) . .
C43 C42 C44 C46 -1.8(10) . .
C41 C42 C44 C46 178.6(6) . .
C42 C43 C45 C47 -1.0(10) . .
C42 C44 C46 C47 -0.6(11) . .
C44 C46 C47 C45 2.2(10) . .
C44 C46 C47 C48 -176.8(6) . .
C43 C45 C47 C46 -1.4(10) . .
C43 C45 C47 C48 177.6(6) . .
C46 C47 C48 O11 -3.8(8) . .
C45 C47 C48 O11 177.2(5) . .
C46 C47 C48 O12 174.0(6) . .
C45 C47 C48 O12 -5.0(8) . .
C46 C47 C48 Pr1 77.1(14) . 1_554
C45 C47 C48 Pr1 -101.9(13) . 1_554
O7 C25 Pr1 O13 150.3(4) . .
O8 C25 Pr1 O13 -37.8(4) . .
C26 C25 Pr1 O13 61(3) . .
O7 C25 Pr1 O15 -64.7(4) . .
O8 C25 Pr1 O15 107.1(4) . .
C26 C25 Pr1 O15 -154(3) . .
O7 C25 Pr1 O14 84.8(4) . .
O8 C25 Pr1 O14 -103.3(4) . .
C26 C25 Pr1 O14 -4(3) . .
O7 C25 Pr1 O2 9.4(4) . .
O8 C25 Pr1 O2 -178.8(4) . .
C26 C25 Pr1 O2 -80(3) . .
O7 C25 Pr1 O11 -137.4(4) . 1_556
O8 C25 Pr1 O11 34.4(4) . 1_556
C26 C25 Pr1 O11 133(3) . 1_556
O8 C25 Pr1 O7 171.8(6) . .
C26 C25 Pr1 O7 -89(3) . .
O7 C25 Pr1 O8 -171.8(6) . .
C26 C25 Pr1 O8 99(3) . .
O7 C25 Pr1 O12 -124.7(4) . 1_556
O8 C25 Pr1 O12 47.1(5) . 1_556
C26 C25 Pr1 O12 146(3) . 1_556
O7 C25 Pr1 O1 38.1(5) . .
O8 C25 Pr1 O1 -150.0(4) . .
C26 C25 Pr1 O1 -51(3) . .
O7 C25 Pr1 C48 -136.2(4) . 1_556
O8 C25 Pr1 C48 35.7(4) . 1_556
C26 C25 Pr1 C48 135(3) . 1_556
O7 C25 Pr1 C1 19.7(4) . .
O8 C25 Pr1 C1 -168.4(4) . .
C26 C25 Pr1 C1 -70(3) . .
O2 C1 Pr1 O13 -152.9(4) . .
O1 C1 Pr1 O13 26.1(4) . .
C2 C1 Pr1 O13 171(5) . .
O2 C1 Pr1 O15 59.3(4) . .
O1 C1 Pr1 O15 -121.7(3) . .
C2 C1 Pr1 O15 23(5) . .
O2 C1 Pr1 O14 -88.1(4) . .
O1 C1 Pr1 O14 90.9(4) . .
C2 C1 Pr1 O14 -125(5) . .
O1 C1 Pr1 O2 179.0(6) . .
C2 C1 Pr1 O2 -37(5) . .
O2 C1 Pr1 O11 118.4(4) . 1_556
O1 C1 Pr1 O11 -62.6(4) . 1_556
C2 C1 Pr1 O11 82(5) . 1_556
O2 C1 Pr1 O7 -16.5(4) . .
O1 C1 Pr1 O7 162.6(3) . .
C2 C1 Pr1 O7 -53(5) . .
O2 C1 Pr1 O8 -33.9(5) . .
O1 C1 Pr1 O8 145.1(3) . .
C2 C1 Pr1 O8 -70(5) . .
O2 C1 Pr1 O12 134.5(4) . 1_556
O1 C1 Pr1 O12 -46.5(3) . 1_556
C2 C1 Pr1 O12 98(5) . 1_556
O2 C1 Pr1 O1 -179.0(6) . .
C2 C1 Pr1 O1 144(6) . .
O2 C1 Pr1 C25 -24.8(5) . .
O1 C1 Pr1 C25 154.2(3) . .
C2 C1 Pr1 C25 -61(5) . .
O2 C1 Pr1 C48 131.5(4) . 1_556
O1 C1 Pr1 C48 -49.5(4) . 1_556
C2 C1 Pr1 C48 95(5) . 1_556
O6 C24 Pr2 O16 80.0(3) . .
O5 C24 Pr2 O16 -98.8(3) . .
C23 C24 Pr2 O16 -84(4) . .
O6 C24 Pr2 O18 -80.9(3) . .
O5 C24 Pr2 O18 100.4(3) . .
C23 C24 Pr2 O18 115(4) . .
O6 C24 Pr2 O17 135.2(3) . .
O5 C24 Pr2 O17 -43.5(4) . .
C23 C24 Pr2 O17 -29(4) . .
O6 C24 Pr2 O5 178.7(5) . .
C23 C24 Pr2 O5 15(4) . .
O6 C24 Pr2 O4 24.8(5) . 1_554
O5 C24 Pr2 O4 -153.9(3) . 1_554
C23 C24 Pr2 O4 -139(4) . 1_554
O6 C24 Pr2 O10 -122.1(3) . 1_344
O5 C24 Pr2 O10 59.2(4) . 1_344
C23 C24 Pr2 O10 74(4) . 1_344
O6 C24 Pr2 O3 3.3(3) . 1_554
O5 C24 Pr2 O3 -175.4(3) . 1_554
C23 C24 Pr2 O3 -161(4) . 1_554
O6 C24 Pr2 O9 -152.2(3) . 1_344
O5 C24 Pr2 O9 29.1(3) . 1_344
C23 C24 Pr2 O9 44(4) . 1_344
O5 C24 Pr2 O6 -178.7(5) . .
C23 C24 Pr2 O6 -164(4) . .
O6 C24 Pr2 C16 14.4(4) . 1_554
O5 C24 Pr2 C16 -164.4(3) . 1_554
C23 C24 Pr2 C16 -150(4) . 1_554
O6 C24 Pr2 C40 -140.9(3) . 1_344
O5 C24 Pr2 C40 40.4(4) . 1_344
C23 C24 Pr2 C40 55(4) . 1_344
N2 C9 N1 C8 1.6(8) . .
C10 C9 N1 C8 -177.0(5) . .
N3 C8 N1 C9 1.8(8) . .
C7 C8 N1 C9 -177.3(5) . .
N1 C9 N2 C17 -2.6(8) . .
C10 C9 N2 C17 176.0(5) . .
N3 C17 N2 C9 0.4(8) . .
C18 C17 N2 C9 178.8(5) . .
N1 C8 N3 C17 -3.7(8) . .
C7 C8 N3 C17 175.4(5) . .
N2 C17 N3 C8 2.5(8) . .
C18 C17 N3 C8 -175.9(5) . .
N5 C32 N4 C33 1.9(8) . .
C31 C32 N4 C33 -178.7(4) . .
N6 C33 N4 C32 -0.4(8) . .
C34 C33 N4 C32 -178.8(4) . .
N6 C41 N5 C32 0.7(8) . .
C42 C41 N5 C32 179.2(5) . .
N4 C32 N5 C41 -2.1(8) . .
C31 C32 N5 C41 178.6(5) . .
N4 C33 N6 C41 -0.8(8) . .
C34 C33 N6 C41 177.6(5) . .
N5 C41 N6 C33 0.6(8) . .
C42 C41 N6 C33 -177.9(5) . .
O2 C1 O1 Pr1 1.0(6) . .
C2 C1 O1 Pr1 -177.4(4) . .
O13 Pr1 O1 C1 -156.0(4) . .
O15 Pr1 O1 C1 59.8(3) . .
O14 Pr1 O1 C1 -84.0(4) . .
O2 Pr1 O1 C1 -0.5(3) . .
O11 Pr1 O1 C1 136.1(3) 1_556 .
O7 Pr1 O1 C1 -20.5(4) . .
O8 Pr1 O1 C1 -81.5(5) . .
O12 Pr1 O1 C1 130.7(4) 1_556 .
C25 Pr1 O1 C1 -38.5(5) . .
C48 Pr1 O1 C1 136.4(3) 1_556 .
O1 C1 O2 Pr1 -1.1(6) . .
C2 C1 O2 Pr1 177.4(4) . .
O13 Pr1 O2 C1 35.7(5) . .
O15 Pr1 O2 C1 -117.2(4) . .
O14 Pr1 O2 C1 86.7(4) . .
O11 Pr1 O2 C1 -94.4(4) 1_556 .
O7 Pr1 O2 C1 163.0(4) . .
O8 Pr1 O2 C1 158.2(4) . .
O12 Pr1 O2 C1 -48.4(4) 1_556 .
O1 Pr1 O2 C1 0.6(3) . .
C25 Pr1 O2 C1 158.8(4) . .
C48 Pr1 O2 C1 -62.3(4) 1_556 .
O4 C16 O3 Pr2 11.9(5) . 1_556
C15 C16 O3 Pr2 -165.6(4) . 1_556
O3 C16 O4 Pr2 -12.0(5) . 1_556
C15 C16 O4 Pr2 165.6(4) . 1_556
O6 C24 O5 Pr2 -1.4(6) . .
C23 C24 O5 Pr2 -178.6(4) . .
O16 Pr2 O5 C24 75.8(3) . .
O18 Pr2 O5 C24 -74.5(3) . .
O17 Pr2 O5 C24 142.8(3) . .
O4 Pr2 O5 C24 60.7(6) 1_554 .
O10 Pr2 O5 C24 -139.0(3) 1_344 .
O3 Pr2 O5 C24 5.3(4) 1_554 .
O9 Pr2 O5 C24 -149.8(3) 1_344 .
O6 Pr2 O5 C24 0.7(3) . .
C16 Pr2 O5 C24 22.8(4) 1_554 .
C40 Pr2 O5 C24 -145.1(3) 1_344 .
O5 C24 O6 Pr2 1.3(5) . .
C23 C24 O6 Pr2 178.4(4) . .
O16 Pr2 O6 C24 -92.7(3) . .
O18 Pr2 O6 C24 92.1(3) . .
O17 Pr2 O6 C24 -60.7(4) . .
O5 Pr2 O6 C24 -0.7(3) . .
O4 Pr2 O6 C24 -163.1(3) 1_554 .
O10 Pr2 O6 C24 92.7(4) 1_344 .
O3 Pr2 O6 C24 -176.5(4) 1_554 .
O9 Pr2 O6 C24 31.7(4) 1_344 .
C16 Pr2 O6 C24 -167.4(3) 1_554 .
C40 Pr2 O6 C24 53.6(4) 1_344 .
O8 C25 O7 Pr1 -8.4(7) . .
C26 C25 O7 Pr1 172.7(5) . .
O13 Pr1 O7 C25 -37.0(5) . .
O15 Pr1 O7 C25 111.7(4) . .
O14 Pr1 O7 C25 -87.9(4) . .
O2 Pr1 O7 C25 -170.3(4) . .
O11 Pr1 O7 C25 46.2(4) 1_556 .
O8 Pr1 O7 C25 4.6(4) . .
O12 Pr1 O7 C25 93.1(4) 1_556 .
O1 Pr1 O7 C25 -154.4(4) . .
C48 Pr1 O7 C25 58.5(4) 1_556 .
C1 Pr1 O7 C25 -163.1(4) . .
O7 C25 O8 Pr1 8.4(6) . .
C26 C25 O8 Pr1 -172.7(5) . .
O13 Pr1 O8 C25 143.9(4) . .
O15 Pr1 O8 C25 -73.0(4) . .
O14 Pr1 O8 C25 71.3(4) . .
O2 Pr1 O8 C25 1.5(5) . .
O11 Pr1 O8 C25 -143.4(4) 1_556 .
O7 Pr1 O8 C25 -4.5(3) . .
O12 Pr1 O8 C25 -148.2(4) 1_556 .
O1 Pr1 O8 C25 68.9(6) . .
C48 Pr1 O8 C25 -148.8(4) 1_556 .
C1 Pr1 O8 C25 18.1(6) . .
O10 C40 O9 Pr2 -1.3(5) . 1_766
C39 C40 O9 Pr2 179.6(4) . 1_766
O9 C40 O10 Pr2 1.4(5) . 1_766
C39 C40 O10 Pr2 -179.6(4) . 1_766
O12 C48 O11 Pr1 -13.8(5) . 1_554
C47 C48 O11 Pr1 164.0(4) . 1_554
O11 C48 O12 Pr1 13.4(5) . 1_554
C47 C48 O12 Pr1 -164.3(4) . 1_554
O15 Pr1 O13 S1 127.5(5) . .
O14 Pr1 O13 S1 -58.4(5) . .
O2 Pr1 O13 S1 -5.4(6) . .
O11 Pr1 O13 S1 147.4(5) 1_556 .
O7 Pr1 O13 S1 -109.9(5) . .
O8 Pr1 O13 S1 -141.0(5) . .
O12 Pr1 O13 S1 93.6(5) 1_556 .
O1 Pr1 O13 S1 21.1(5) . .
C25 Pr1 O13 S1 -125.5(5) . .
C48 Pr1 O13 S1 120.4(5) 1_556 .
C1 Pr1 O13 S1 10.1(6) . .
O13 Pr1 O14 S2 173.7(12) . .
O15 Pr1 O14 S2 -12.3(14) . .
O2 Pr1 O14 S2 29.7(12) . .
O11 Pr1 O14 S2 -149.4(11) 1_556 .
O7 Pr1 O14 S2 -46.3(12) . .
O8 Pr1 O14 S2 -97.9(12) . .
O12 Pr1 O14 S2 133.0(11) 1_556 .
O1 Pr1 O14 S2 81.3(12) . .
C25 Pr1 O14 S2 -72.6(12) . .
C48 Pr1 O14 S2 172.0(10) 1_556 .
C1 Pr1 O14 S2 55.3(12) . .
O13 Pr1 O14 S2' -125.7(7) . .
O15 Pr1 O14 S2' 48.2(9) . .
O2 Pr1 O14 S2' 90.3(7) . .
O11 Pr1 O14 S2' -88.8(7) 1_556 .
O7 Pr1 O14 S2' 14.3(7) . .
O8 Pr1 O14 S2' -37.3(7) . .
O12 Pr1 O14 S2' -166.4(6) 1_556 .
O1 Pr1 O14 S2' 141.9(7) . .
C25 Pr1 O14 S2' -12.0(7) . .
C48 Pr1 O14 S2' -127.4(7) 1_556 .
C1 Pr1 O14 S2' 115.9(7) . .
O13 Pr1 O15 S3 27.2(5) . .
O14 Pr1 O15 S3 -143.2(4) . .
O2 Pr1 O15 S3 174.0(4) . .
O11 Pr1 O15 S3 7.4(3) 1_556 .
O7 Pr1 O15 S3 -109.7(4) . .
O8 Pr1 O15 S3 -61.6(4) . .
O12 Pr1 O15 S3 60.8(4) 1_556 .
O1 Pr1 O15 S3 129.9(4) . .
C25 Pr1 O15 S3 -86.2(4) . .
C48 Pr1 O15 S3 34.0(3) 1_556 .
C1 Pr1 O15 S3 151.9(4) . .
O18 Pr2 O16 S4' -68.7(8) . .
O17 Pr2 O16 S4' 126.4(8) . .
O5 Pr2 O16 S4' -127.8(8) . .
O4 Pr2 O16 S4' 47.6(7) 1_554 .
O10 Pr2 O16 S4' 98.8(8) 1_344 .
O3 Pr2 O16 S4' -4.1(7) 1_554 .
O9 Pr2 O16 S4' 171.3(7) 1_344 .
O6 Pr2 O16 S4' -76.8(7) . .
C16 Pr2 O16 S4' 22.1(7) 1_554 .
C40 Pr2 O16 S4' 139.0(7) 1_344 .
C24 Pr2 O16 S4' -102.6(8) . .
O18 Pr2 O16 S4 8.7(6) . .
O17 Pr2 O16 S4 -156.1(5) . .
O5 Pr2 O16 S4 -50.4(4) . .
O4 Pr2 O16 S4 125.0(4) 1_554 .
O10 Pr2 O16 S4 176.2(3) 1_344 .
O3 Pr2 O16 S4 73.3(4) 1_554 .
O9 Pr2 O16 S4 -111.3(4) 1_344 .
O6 Pr2 O16 S4 0.6(4) . .
C16 Pr2 O16 S4 99.5(4) 1_554 .
C40 Pr2 O16 S4 -143.6(3) 1_344 .
C24 Pr2 O16 S4 -25.2(4) . .
O16 Pr2 O17 S5 -89.0(5) . .
O18 Pr2 O17 S5 105.4(5) . .
O5 Pr2 O17 S5 -164.2(4) . .
O4 Pr2 O17 S5 -2.1(4) 1_554 .
O10 Pr2 O17 S5 72.8(5) 1_344 .
O3 Pr2 O17 S5 -27.7(5) 1_554 .
O9 Pr2 O17 S5 126.7(5) 1_344 .
O6 Pr2 O17 S5 -121.6(4) . .
C16 Pr2 O17 S5 -16.6(5) 1_554 .
C40 Pr2 O17 S5 99.6(5) 1_344 .
C24 Pr2 O17 S5 -146.9(4) . .
O16 Pr2 O18 S6 -139.5(3) . .
O17 Pr2 O18 S6 16.4(5) . .
O5 Pr2 O18 S6 -80.6(3) . .
O4 Pr2 O18 S6 112.6(3) 1_554 .
O10 Pr2 O18 S6 48.9(3) 1_344 .
O3 Pr2 O18 S6 158.0(3) 1_554 .
O9 Pr2 O18 S6 -4.7(3) 1_344 .
O6 Pr2 O18 S6 -131.4(3) . .
C16 Pr2 O18 S6 137.5(3) 1_554 .
C40 Pr2 O18 S6 22.2(3) 1_344 .
C24 Pr2 O18 S6 -105.6(3) . .
Pr1 O13 S1 C50 165.1(6) . .
Pr1 O13 S1 C49 -101.4(8) . .
S2' O14 S2 C52 -67.6(10) . .
Pr1 O14 S2 C52 12.7(16) . .
S2' O14 S2 C51 53.5(12) . .
Pr1 O14 S2 C51 133.9(15) . .
S2 O14 S2' C51' -91(2) . .
Pr1 O14 S2' C51' 117.3(19) . .
S2 O14 S2' C52' 68(2) . .
Pr1 O14 S2' C52' -84(2) . .
Pr1 O15 S3 C54 -176.7(4) . .
Pr1 O15 S3 C53 80.7(5) . .
S4' O16 S4 C55 49.3(7) . .
Pr2 O16 S4 C55 -75.2(7) . .
S4' O16 S4 C56 -60.5(8) . .
Pr2 O16 S4 C56 175.0(6) . .
S4 O16 S4' C55' -70(3) . .
Pr2 O16 S4' C55' 49(4) . .
S4 O16 S4' C56' 70(2) . .
Pr2 O16 S4' C56' -172(2) . .
Pr2 O17 S5 C57 -54.0(6) . .
Pr2 O17 S5 C58 50.2(6) . .
Pr2 O18 S6 C59 -174.5(4) . .
Pr2 O18 S6 C60 81.4(4) . .
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
1 0.056 0.945 0.639 12.5 1.2
2 0.485 0.237 0.008 271.2 5.7
3 0.515 0.763 -0.008 271.3 6.4
4 0.944 0.055 0.361 12.5 2.0
