#------------------------------------------------------------------------------
#$Date: 2016-10-08 01:08:46 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187087 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/04/7040488.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_7040488
loop_
_publ_author_name
'Li, Chuan-Ti'
'Zhao, Yi-Fan'
'Hu, Huai-Ming'
'Zhao, Hui'
'Wang, Xiaofang'
'Xue, Ganglin'
_publ_section_title
;
 Lanthanide coordination frameworks constructed from
 3,3',4,4'-diphenylsulfonetetracarboxylic and 1,10-phenanthroline:
 synthesis, crystal structures and luminescence properties.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15436
_journal_paper_doi               10.1039/c6dt02646j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C56 H38 N4 O25 Pr2 S2'
_chemical_formula_weight         1512.84
_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
;
2016-07-01 deposited with the CCDC.
2016-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                109.547(3)
_cell_angle_beta                 105.454(3)
_cell_angle_gamma                90.547(3)
_cell_formula_units_Z            1
_cell_length_a                   10.5654(17)
_cell_length_b                   11.668(2)
_cell_length_c                   12.0378(19)
_cell_measurement_reflns_used    1498
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.24
_cell_measurement_theta_min      2.32
_cell_volume                     1339.9(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6708
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.424
_refine_diff_density_min         -1.791
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         4661
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0436P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                4039
_reflns_number_total             4661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02646j2.cif
_cod_data_source_block           nw2058_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040480--7040491.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7040488
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
Pr1 Pr 0.50313(4) 0.24775(4) -0.03469(4) 0.01639(13) Uani 1 1 d .
S1 S -0.02249(19) 0.29471(19) 0.31986(17) 0.0256(5) Uani 1 1 d .
N1 N 0.5908(6) 0.3068(6) -0.2013(6) 0.0307(16) Uani 1 1 d .
N2 N 0.3794(6) 0.1357(6) -0.2734(6) 0.0290(16) Uani 1 1 d .
O1 O 0.3429(6) 0.2883(5) 0.0945(5) 0.0395(15) Uani 1 1 d .
O2 O 0.3244(5) 0.1024(5) -0.0396(5) 0.0271(12) Uani 1 1 d .
O3 O 0.4154(5) -0.0418(5) 0.1172(5) 0.0304(13) Uani 1 1 d .
O4 O 0.2530(5) -0.1889(5) 0.0106(5) 0.0311(13) Uani 1 1 d .
O5 O 0.0072(7) 0.2024(6) 0.7359(6) 0.062(2) Uani 1 1 d .
O6 O 0.0752(6) 0.3925(5) 0.8702(5) 0.0416(15) Uani 1 1 d .
H6 H 0.0537 0.3655 0.9180 0.062 Uiso 1 1 calc R
O7 O 0.3589(5) 0.3846(5) 0.8982(5) 0.0289(13) Uani 1 1 d .
O8 O 0.3671(6) 0.5707(5) 0.8902(5) 0.0388(15) Uani 1 1 d .
O9 O -0.0196(6) 0.3998(5) 0.2845(5) 0.0362(15) Uani 1 1 d .
O10 O -0.1459(5) 0.2396(5) 0.3182(5) 0.0355(14) Uani 1 1 d .
C1 C 0.6903(9) 0.3926(9) -0.1667(9) 0.046(2) Uani 1 1 d .
H1 H 0.7241 0.4384 -0.0835 0.055 Uiso 1 1 calc R
C2 C 0.7471(10) 0.4177(9) -0.2499(10) 0.052(3) Uani 1 1 d .
H2 H 0.8189 0.4770 -0.2221 0.062 Uiso 1 1 calc R
C3 C 0.6962(11) 0.3547(10) -0.3703(10) 0.057(3) Uani 1 1 d .
H3 H 0.7342 0.3701 -0.4261 0.069 Uiso 1 1 calc R
C4 C 0.5875(10) 0.2666(9) -0.4140(8) 0.044(2) Uani 1 1 d .
C5 C 0.5265(12) 0.1988(11) -0.5396(8) 0.063(3) Uani 1 1 d .
H5 H 0.5625 0.2098 -0.5984 0.075 Uiso 1 1 calc R
C6 C 0.4194(12) 0.1200(11) -0.5763(9) 0.065(3) Uani 1 1 d .
H6A H 0.3797 0.0797 -0.6599 0.077 Uiso 1 1 calc R
C7 C 0.3642(9) 0.0962(8) -0.4883(7) 0.040(2) Uani 1 1 d .
C8 C 0.2496(11) 0.0149(9) -0.5230(9) 0.055(3) Uani 1 1 d .
H8 H 0.2056 -0.0257 -0.6057 0.066 Uiso 1 1 calc R
C9 C 0.2040(10) -0.0033(8) -0.4337(8) 0.047(2) Uani 1 1 d .
H9 H 0.1282 -0.0561 -0.4544 0.056 Uiso 1 1 calc R
C10 C 0.2726(8) 0.0580(8) -0.3118(8) 0.037(2) Uani 1 1 d .
H10 H 0.2408 0.0431 -0.2524 0.044 Uiso 1 1 calc R
C11 C 0.4241(8) 0.1560(7) -0.3624(7) 0.0290(19) Uani 1 1 d .
C12 C 0.5393(8) 0.2443(8) -0.3226(7) 0.0287(19) Uani 1 1 d .
C13 C 0.3001(8) 0.1770(8) 0.0526(7) 0.0270(18) Uani 1 1 d .
C14 C 0.2134(7) 0.1319(6) 0.1151(7) 0.0201(16) Uani 1 1 d .
C15 C 0.1427(7) 0.2177(7) 0.1772(6) 0.0245(17) Uani 1 1 d .
H15 H 0.1547 0.2989 0.1835 0.029 Uiso 1 1 calc R
C16 C 0.0541(7) 0.1824(7) 0.2302(6) 0.0208(16) Uani 1 1 d .
C17 C 0.0298(7) 0.0607(7) 0.2144(7) 0.0278(18) Uani 1 1 d .
H17 H -0.0343 0.0358 0.2440 0.033 Uiso 1 1 calc R
C18 C 0.1031(7) -0.0249(7) 0.1533(7) 0.0238(17) Uani 1 1 d .
H18 H 0.0881 -0.1069 0.1432 0.029 Uiso 1 1 calc R
C19 C 0.1974(7) 0.0112(7) 0.1077(7) 0.0232(17) Uani 1 1 d .
C20 C 0.2951(8) -0.0783(7) 0.0736(6) 0.0195(16) Uani 1 1 d .
C21 C 0.0638(8) 0.3021(8) 0.7649(7) 0.0274(18) Uani 1 1 d .
C22 C 0.1214(7) 0.3401(7) 0.6787(7) 0.0233(17) Uani 1 1 d .
C23 C 0.0441(7) 0.3011(7) 0.5575(7) 0.0255(18) Uani 1 1 d .
H23 H -0.0353 0.2522 0.5341 0.031 Uiso 1 1 calc R
C24 C 0.0837(7) 0.3342(7) 0.4713(6) 0.0236(17) Uani 1 1 d .
C25 C 0.2039(8) 0.4048(7) 0.5055(7) 0.0287(19) Uani 1 1 d .
H25 H 0.2327 0.4244 0.4469 0.034 Uiso 1 1 calc R
C26 C 0.2799(8) 0.4453(8) 0.6259(7) 0.0312(19) Uani 1 1 d .
H26 H 0.3586 0.4949 0.6488 0.037 Uiso 1 1 calc R
C27 C 0.2402(7) 0.4130(7) 0.7150(6) 0.0193(16) Uani 1 1 d .
C28 C 0.3293(7) 0.4586(7) 0.8452(7) 0.0234(17) Uani 1 1 d .
O11 O 0.5855(6) 0.1759(6) 0.1510(5) 0.0359(14) Uani 1 1 d D
H11A H 0.541(7) 0.109(4) 0.135(7) 0.043 Uiso 1 1 d D
H11B H 0.665(3) 0.195(8) 0.195(7) 0.043 Uiso 1 1 d D
O12 O 0.9560(6) 0.3506(6) 0.0176(6) 0.0401(15) Uani 1 1 d D
H12A H 0.954(9) 0.424(3) 0.063(7) 0.048 Uiso 1 1 d D
H12B H 0.897(6) 0.293(6) -0.001(8) 0.048 Uiso 1 1 d D
O13 O 0.440(5) 0.416(4) 0.366(4) 0.29(2) Uani 0.50 1 d P
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 0.001 '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
O8 Pr1 O7 84.54(18) 2_666 1_554
O8 Pr1 O2 136.55(18) 2_666 .
O7 Pr1 O2 96.06(17) 1_554 .
O8 Pr1 O3 126.45(18) 2_666 2_655
O7 Pr1 O3 141.07(17) 1_554 2_655
O2 Pr1 O3 77.40(16) . 2_655
O8 Pr1 O1 87.6(2) 2_666 .
O7 Pr1 O1 74.07(18) 1_554 .
O2 Pr1 O1 51.70(17) . .
O3 Pr1 O1 123.89(18) 2_655 .
O8 Pr1 O11 80.76(19) 2_666 .
O7 Pr1 O11 140.87(18) 1_554 .
O2 Pr1 O11 71.66(18) . .
O3 Pr1 O11 73.98(18) 2_655 .
O1 Pr1 O11 69.29(19) . .
O8 Pr1 O4 76.71(18) 2_666 2_655
O7 Pr1 O4 141.64(17) 1_554 2_655
O2 Pr1 O4 120.53(16) . 2_655
O3 Pr1 O4 50.30(16) 2_655 2_655
O1 Pr1 O4 136.85(18) . 2_655
O11 Pr1 O4 68.64(18) . 2_655
O8 Pr1 N2 143.28(19) 2_666 .
O7 Pr1 N2 72.22(18) 1_554 .
O2 Pr1 N2 75.35(18) . .
O3 Pr1 N2 68.98(18) 2_655 .
O1 Pr1 N2 111.7(2) . .
O11 Pr1 N2 134.6(2) . .
O4 Pr1 N2 104.30(18) 2_655 .
O8 Pr1 N1 85.2(2) 2_666 .
O7 Pr1 N1 72.50(18) 1_554 .
O2 Pr1 N1 136.53(18) . .
O3 Pr1 N1 86.03(19) 2_655 .
O1 Pr1 N1 146.29(19) . .
O11 Pr1 N1 141.04(19) . .
O4 Pr1 N1 72.82(18) 2_655 .
N2 Pr1 N1 61.2(2) . .
O8 Pr1 C20 101.9(2) 2_666 2_655
O7 Pr1 C20 149.61(18) 1_554 2_655
O2 Pr1 C20 99.01(19) . 2_655
O3 Pr1 C20 24.91(18) 2_655 2_655
O1 Pr1 C20 135.27(18) . 2_655
O11 Pr1 C20 69.35(19) . 2_655
O4 Pr1 C20 25.39(18) 2_655 2_655
N2 Pr1 C20 86.3(2) . 2_655
N1 Pr1 C20 78.42(19) . 2_655
O9 S1 O10 120.2(3) . .
O9 S1 C16 108.0(3) . .
O10 S1 C16 108.8(4) . .
O9 S1 C24 107.5(4) . .
O10 S1 C24 107.1(3) . .
C16 S1 C24 104.1(3) . .
C1 N1 C12 118.0(7) . .
C1 N1 Pr1 121.3(6) . .
C12 N1 Pr1 120.6(5) . .
C10 N2 C11 116.4(7) . .
C10 N2 Pr1 122.1(5) . .
C11 N2 Pr1 121.5(6) . .
C13 O1 Pr1 91.2(4) . .
C13 O2 Pr1 92.9(5) . .
C20 O3 Pr1 96.5(4) . 2_655
C20 O4 Pr1 90.9(4) . 2_655
C21 O6 H6 109.5 . .
C28 O7 Pr1 152.9(5) . 1_556
C28 O8 Pr1 156.1(5) . 2_666
N1 C1 C2 122.9(9) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C3 C2 C1 118.8(10) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 121.4(9) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C3 C4 C5 124.6(9) . .
C3 C4 C12 115.8(9) . .
C5 C4 C12 119.6(10) . .
C6 C5 C4 122.0(9) . .
C6 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C5 C6 C7 120.8(10) . .
C5 C6 H6A 119.6 . .
C7 C6 H6A 119.6 . .
C11 C7 C8 117.5(8) . .
C11 C7 C6 119.8(10) . .
C8 C7 C6 122.7(9) . .
C9 C8 C7 119.1(9) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
C8 C9 C10 118.8(9) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
N2 C10 C9 125.1(8) . .
N2 C10 H10 117.5 . .
C9 C10 H10 117.5 . .
N2 C11 C7 123.1(8) . .
N2 C11 C12 117.5(7) . .
C7 C11 C12 119.3(7) . .
N1 C12 C4 122.9(8) . .
N1 C12 C11 118.6(7) . .
C4 C12 C11 118.4(8) . .
O2 C13 O1 122.6(7) . .
O2 C13 C14 118.8(7) . .
O1 C13 C14 118.6(7) . .
C19 C14 C15 119.8(7) . .
C19 C14 C13 123.7(6) . .
C15 C14 C13 116.3(6) . .
C14 C15 C16 120.2(7) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C17 C16 C15 120.1(6) . .
C17 C16 S1 120.7(5) . .
C15 C16 S1 119.2(6) . .
C16 C17 C18 119.2(7) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
C19 C18 C17 120.7(7) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C18 C19 C14 119.6(6) . .
C18 C19 C20 116.9(6) . .
C14 C19 C20 122.5(7) . .
O3 C20 O4 122.3(6) . .
O3 C20 C19 118.4(7) . .
O4 C20 C19 119.0(7) . .
O3 C20 Pr1 58.6(4) . 2_655
O4 C20 Pr1 63.7(4) . 2_655
C19 C20 Pr1 174.1(5) . 2_655
O5 C21 O6 124.7(7) . .
O5 C21 C22 122.3(7) . .
O6 C21 C22 112.8(7) . .
C23 C22 C27 120.4(6) . .
C23 C22 C21 115.2(7) . .
C27 C22 C21 124.3(7) . .
C24 C23 C22 120.5(7) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 119.8(7) . .
C23 C24 S1 120.0(6) . .
C25 C24 S1 120.1(5) . .
C26 C25 C24 119.9(7) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C27 120.9(8) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C22 C27 C26 118.5(7) . .
C22 C27 C28 123.2(6) . .
C26 C27 C28 118.3(7) . .
O7 C28 O8 125.5(7) . .
O7 C28 C27 118.7(7) . .
O8 C28 C27 115.9(7) . .
Pr1 O11 H11A 108(6) . .
Pr1 O11 H11B 120(6) . .
H11A O11 H11B 124(8) . .
H12A O12 H12B 125(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O8 2.367(6) 2_666
Pr1 O7 2.404(5) 1_554
Pr1 O2 2.502(5) .
Pr1 O3 2.529(5) 2_655
Pr1 O1 2.536(5) .
Pr1 O11 2.586(6) .
Pr1 O4 2.639(5) 2_655
Pr1 N2 2.669(6) .
Pr1 N1 2.694(6) .
Pr1 C20 2.944(7) 2_655
S1 O9 1.429(6) .
S1 O10 1.441(6) .
S1 C16 1.754(7) .
S1 C24 1.770(7) .
N1 C1 1.323(11) .
N1 C12 1.348(10) .
N2 C10 1.315(10) .
N2 C11 1.367(9) .
O1 C13 1.254(9) .
O2 C13 1.251(9) .
O3 C20 1.248(9) .
O3 Pr1 2.529(5) 2_655
O4 C20 1.262(9) .
O4 Pr1 2.639(5) 2_655
O5 C21 1.198(10) .
O6 C21 1.325(9) .
O6 H6 0.8200 .
O7 C28 1.232(9) .
O7 Pr1 2.404(5) 1_556
O8 C28 1.251(9) .
O8 Pr1 2.367(6) 2_666
C1 C2 1.400(12) .
C1 H1 0.9300 .
C2 C3 1.340(13) .
C2 H2 0.9300 .
C3 C4 1.396(14) .
C3 H3 0.9300 .
C4 C5 1.414(13) .
C4 C12 1.422(10) .
C5 C6 1.328(15) .
C5 H5 0.9300 .
C6 C7 1.436(13) .
C6 H6A 0.9300 .
C7 C11 1.399(11) .
C7 C8 1.408(13) .
C8 C9 1.364(13) .
C8 H8 0.9300 .
C9 C10 1.382(12) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.452(11) .
C13 C14 1.517(10) .
C14 C19 1.387(10) .
C14 C15 1.390(9) .
C15 C16 1.392(10) .
C15 H15 0.9300 .
C16 C17 1.380(10) .
C17 C18 1.402(10) .
C17 H17 0.9300 .
C18 C19 1.381(10) .
C18 H18 0.9300 .
C19 C20 1.512(9) .
C20 Pr1 2.944(7) 2_655
C21 C22 1.511(10) .
C22 C23 1.384(10) .
C22 C27 1.389(10) .
C23 C24 1.378(9) .
C23 H23 0.9300 .
C24 C25 1.391(11) .
C25 C26 1.372(10) .
C25 H25 0.9300 .
C26 C27 1.405(10) .
C26 H26 0.9300 .
C27 C28 1.507(10) .
O11 H11A 0.84(2) .
O11 H11B 0.85(2) .
O12 H12A 0.85(2) .
O12 H12B 0.85(2) .
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
O8 Pr1 N1 C1 12.9(6) 2_666 .
O7 Pr1 N1 C1 98.7(7) 1_554 .
O2 Pr1 N1 C1 178.8(6) . .
O3 Pr1 N1 C1 -114.2(7) 2_655 .
O1 Pr1 N1 C1 91.2(7) . .
O11 Pr1 N1 C1 -55.9(8) . .
O4 Pr1 N1 C1 -64.6(6) 2_655 .
N2 Pr1 N1 C1 177.7(7) . .
C20 Pr1 N1 C1 -90.2(7) 2_655 .
O8 Pr1 N1 C12 -171.1(6) 2_666 .
O7 Pr1 N1 C12 -85.3(6) 1_554 .
O2 Pr1 N1 C12 -5.2(7) . .
O3 Pr1 N1 C12 61.8(6) 2_655 .
O1 Pr1 N1 C12 -92.8(6) . .
O11 Pr1 N1 C12 120.1(6) . .
O4 Pr1 N1 C12 111.4(6) 2_655 .
N2 Pr1 N1 C12 -6.3(5) . .
C20 Pr1 N1 C12 85.8(6) 2_655 .
O8 Pr1 N2 C10 -149.9(6) 2_666 .
O7 Pr1 N2 C10 -96.6(6) 1_554 .
O2 Pr1 N2 C10 4.9(6) . .
O3 Pr1 N2 C10 86.8(6) 2_655 .
O1 Pr1 N2 C10 -32.6(6) . .
O11 Pr1 N2 C10 49.3(7) . .
O4 Pr1 N2 C10 123.2(6) 2_655 .
N1 Pr1 N2 C10 -176.0(7) . .
C20 Pr1 N2 C10 105.2(6) 2_655 .
O8 Pr1 N2 C11 30.2(7) 2_666 .
O7 Pr1 N2 C11 83.5(5) 1_554 .
O2 Pr1 N2 C11 -175.0(6) . .
O3 Pr1 N2 C11 -93.1(5) 2_655 .
O1 Pr1 N2 C11 147.5(5) . .
O11 Pr1 N2 C11 -130.6(5) . .
O4 Pr1 N2 C11 -56.7(5) 2_655 .
N1 Pr1 N2 C11 4.1(5) . .
C20 Pr1 N2 C11 -74.7(5) 2_655 .
O8 Pr1 O1 C13 -156.4(5) 2_666 .
O7 Pr1 O1 C13 118.6(5) 1_554 .
O2 Pr1 O1 C13 7.2(4) . .
O3 Pr1 O1 C13 -22.9(5) 2_655 .
O11 Pr1 O1 C13 -75.4(5) . .
O4 Pr1 O1 C13 -88.8(5) 2_655 .
N2 Pr1 O1 C13 55.7(5) . .
N1 Pr1 O1 C13 126.0(5) . .
C20 Pr1 O1 C13 -51.9(6) 2_655 .
O8 Pr1 O2 C13 17.1(5) 2_666 .
O7 Pr1 O2 C13 -71.4(4) 1_554 .
O3 Pr1 O2 C13 147.6(4) 2_655 .
O1 Pr1 O2 C13 -7.2(4) . .
O11 Pr1 O2 C13 70.5(4) . .
O4 Pr1 O2 C13 120.7(4) 2_655 .
N2 Pr1 O2 C13 -141.2(4) . .
N1 Pr1 O2 C13 -142.2(4) . .
C20 Pr1 O2 C13 135.1(4) 2_655 .
C12 N1 C1 C2 -2.5(13) . .
Pr1 N1 C1 C2 173.6(7) . .
N1 C1 C2 C3 2.1(15) . .
C1 C2 C3 C4 0.9(15) . .
C2 C3 C4 C5 178.4(10) . .
C2 C3 C4 C12 -3.0(15) . .
C3 C4 C5 C6 -176.9(11) . .
C12 C4 C5 C6 4.6(16) . .
C4 C5 C6 C7 -2.9(17) . .
C5 C6 C7 C11 -0.4(15) . .
C5 C6 C7 C8 178.9(10) . .
C11 C7 C8 C9 -1.2(13) . .
C6 C7 C8 C9 179.5(9) . .
C7 C8 C9 C10 -0.5(14) . .
C11 N2 C10 C9 0.1(13) . .
Pr1 N2 C10 C9 -179.8(7) . .
C8 C9 C10 N2 1.1(15) . .
C10 N2 C11 C7 -1.9(11) . .
Pr1 N2 C11 C7 178.0(6) . .
C10 N2 C11 C12 178.1(7) . .
Pr1 N2 C11 C12 -2.0(9) . .
C8 C7 C11 N2 2.5(12) . .
C6 C7 C11 N2 -178.2(8) . .
C8 C7 C11 C12 -177.5(7) . .
C6 C7 C11 C12 1.8(12) . .
C1 N1 C12 C4 0.2(12) . .
Pr1 N1 C12 C4 -176.0(6) . .
C1 N1 C12 C11 -175.6(7) . .
Pr1 N1 C12 C11 8.2(9) . .
C3 C4 C12 N1 2.5(13) . .
C5 C4 C12 N1 -178.8(8) . .
C3 C4 C12 C11 178.3(8) . .
C5 C4 C12 C11 -2.9(12) . .
N2 C11 C12 N1 -4.1(10) . .
C7 C11 C12 N1 175.9(7) . .
N2 C11 C12 C4 179.9(7) . .
C7 C11 C12 C4 -0.1(11) . .
Pr1 O2 C13 O1 13.6(8) . .
Pr1 O2 C13 C14 -167.5(6) . .
Pr1 O1 C13 O2 -13.4(8) . .
Pr1 O1 C13 C14 167.7(6) . .
O2 C13 C14 C19 24.1(11) . .
O1 C13 C14 C19 -157.0(7) . .
O2 C13 C14 C15 -152.7(7) . .
O1 C13 C14 C15 26.3(10) . .
C19 C14 C15 C16 -1.2(11) . .
C13 C14 C15 C16 175.7(7) . .
C14 C15 C16 C17 -4.1(11) . .
C14 C15 C16 S1 174.3(6) . .
O9 S1 C16 C17 -159.0(6) . .
O10 S1 C16 C17 -27.0(7) . .
C24 S1 C16 C17 86.9(7) . .
O9 S1 C16 C15 22.6(7) . .
O10 S1 C16 C15 154.6(6) . .
C24 S1 C16 C15 -91.5(6) . .
C15 C16 C17 C18 5.1(11) . .
S1 C16 C17 C18 -173.3(6) . .
C16 C17 C18 C19 -0.8(11) . .
C17 C18 C19 C14 -4.5(11) . .
C17 C18 C19 C20 164.5(7) . .
C15 C14 C19 C18 5.5(11) . .
C13 C14 C19 C18 -171.2(7) . .
C15 C14 C19 C20 -162.8(7) . .
C13 C14 C19 C20 20.5(11) . .
Pr1 O3 C20 O4 -0.1(7) 2_655 .
Pr1 O3 C20 C19 174.1(5) 2_655 .
Pr1 O4 C20 O3 0.1(7) 2_655 .
Pr1 O4 C20 C19 -174.0(5) 2_655 .
C18 C19 C20 O3 -127.8(7) . .
C14 C19 C20 O3 40.8(10) . .
C18 C19 C20 O4 46.6(9) . .
C14 C19 C20 O4 -144.8(7) . .
C18 C19 C20 Pr1 -69(5) . 2_655
C14 C19 C20 Pr1 100(5) . 2_655
O5 C21 C22 C23 40.6(11) . .
O6 C21 C22 C23 -135.2(7) . .
O5 C21 C22 C27 -142.1(9) . .
O6 C21 C22 C27 42.1(10) . .
C27 C22 C23 C24 -0.1(11) . .
C21 C22 C23 C24 177.4(7) . .
C22 C23 C24 C25 1.6(11) . .
C22 C23 C24 S1 -174.6(6) . .
O9 S1 C24 C23 135.7(6) . .
O10 S1 C24 C23 5.3(7) . .
C16 S1 C24 C23 -109.9(6) . .
O9 S1 C24 C25 -40.5(7) . .
O10 S1 C24 C25 -170.9(6) . .
C16 S1 C24 C25 73.9(7) . .
C23 C24 C25 C26 -2.7(12) . .
S1 C24 C25 C26 173.5(6) . .
C24 C25 C26 C27 2.2(12) . .
C23 C22 C27 C26 -0.4(11) . .
C21 C22 C27 C26 -177.6(7) . .
C23 C22 C27 C28 -179.9(7) . .
C21 C22 C27 C28 2.9(11) . .
C25 C26 C27 C22 -0.7(11) . .
C25 C26 C27 C28 178.9(7) . .
Pr1 O7 C28 O8 -83.4(13) 1_556 .
Pr1 O7 C28 C27 96.6(12) 1_556 .
Pr1 O8 C28 O7 12.8(19) 2_666 .
Pr1 O8 C28 C27 -167.2(9) 2_666 .
C22 C27 C28 O7 49.8(10) . .
C26 C27 C28 O7 -129.7(8) . .
C22 C27 C28 O8 -130.2(8) . .
C26 C27 C28 O8 50.3(9) . .
