#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/23/7222319.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_7222319
loop_
_publ_author_name
'An, Ran'
'Wang, Xiaofang'
'Hu, Huai-Ming'
'Zhao, Zhui'
'Bai, Chao'
'Xue, Ganglin'
_publ_section_title
;
 Controllable synthesis of four series of lanthanide coordination
 polymers: synthesis, structures, luminescent and magnetic properties
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              8289
_journal_paper_doi               10.1039/C5CE01675D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C24 H19 N4 O8 Pr S'
_chemical_formula_sum            'C24 H19 N4 O8 Pr S'
_chemical_formula_weight         664.40
_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
;
2015-09-22 deposited with the CCDC.
2015-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                95.756(2)
_cell_angle_beta                 91.454(2)
_cell_angle_gamma                99.401(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0700(11)
_cell_length_b                   9.0825(11)
_cell_length_c                   14.4882(17)
_cell_measurement_reflns_used    3072
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.56
_cell_volume                     1170.5(2)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5811
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4061
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0276
_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)+(0.0172P)²+1.5911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                3705
_reflns_number_total             4061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01675d2.cif
_cod_data_source_block           nw1802_0m
_cod_depositor_comments
'Adding full bibliography for 7222315--7222326.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7222319
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 0.54960(2) 0.56720(2) 0.647206(14) 0.01981(7) Uani 1 1 d .
S1 S 0.04190(11) 0.41905(11) 1.26622(7) 0.0245(2) Uani 1 1 d .
N1 N 0.4237(4) 0.6202(3) 0.8087(2) 0.0231(7) Uani 1 1 d .
N2 N 0.5382(4) 0.3652(4) 0.7690(2) 0.0252(7) Uani 1 1 d .
N3 N 0.1767(4) 0.3757(4) 1.0663(2) 0.0258(7) Uani 1 1 d .
H3A H 0.1249 0.4380 1.0927 0.031 Uiso 1 1 calc R
N4 N 0.2752(4) 0.1670(4) 1.0352(2) 0.0255(7) Uani 1 1 d .
O1 O 0.2022(3) 0.4530(3) 1.2905(2) 0.0308(7) Uani 1 1 d .
O2 O -0.0478(3) 0.4397(3) 1.3455(2) 0.0372(7) Uani 1 1 d .
O3 O 0.0046(3) 0.5000(3) 1.18946(19) 0.0330(7) Uani 1 1 d .
O4 O 0.6732(3) 0.8306(3) 0.68923(19) 0.0297(6) Uani 1 1 d .
O5 O 0.7215(3) 0.7300(3) 0.55178(19) 0.0353(7) Uani 1 1 d .
O6 O 0.5947(3) 1.3906(3) 0.52152(19) 0.0321(7) Uani 1 1 d .
O7 O 0.6310(3) 1.2652(3) 0.38919(18) 0.0295(6) Uani 1 1 d .
C1 C 0.3741(4) 0.7492(4) 0.8298(3) 0.0263(9) Uani 1 1 d .
H1 H 0.3976 0.8256 0.7918 0.032 Uiso 1 1 calc R
C2 C 0.2884(4) 0.7741(4) 0.9064(3) 0.0267(9) Uani 1 1 d .
H2 H 0.2571 0.8663 0.9194 0.032 Uiso 1 1 calc R
C3 C 0.2506(4) 0.6635(4) 0.9622(3) 0.0258(9) Uani 1 1 d .
H3 H 0.1921 0.6787 1.0130 0.031 Uiso 1 1 calc R
C4 C 0.3005(4) 0.5268(4) 0.9423(2) 0.0228(8) Uani 1 1 d .
C5 C 0.2704(4) 0.4003(4) 0.9944(2) 0.0222(8) Uani 1 1 d .
C6 C 0.3293(4) 0.2710(4) 0.9768(3) 0.0240(8) Uani 1 1 d .
C7 C 0.4282(4) 0.2560(4) 0.9020(2) 0.0215(8) Uani 1 1 d .
C8 C 0.4996(5) 0.1316(4) 0.8824(3) 0.0269(9) Uani 1 1 d .
H8 H 0.4864 0.0532 0.9196 0.032 Uiso 1 1 calc R
C9 C 0.5894(5) 0.1267(5) 0.8075(3) 0.0308(10) Uani 1 1 d .
H9 H 0.6393 0.0461 0.7934 0.037 Uiso 1 1 calc R
C10 C 0.6033(5) 0.2459(5) 0.7534(3) 0.0338(10) Uani 1 1 d .
H10 H 0.6631 0.2412 0.7024 0.041 Uiso 1 1 calc R
C11 C 0.4514(4) 0.3720(4) 0.8444(2) 0.0209(8) Uani 1 1 d .
C12 C 0.3901(4) 0.5094(4) 0.8651(2) 0.0198(8) Uani 1 1 d .
C13 C 0.1812(4) 0.2333(4) 1.0878(3) 0.0260(9) Uani 1 1 d .
C14 C 0.0803(4) 0.1558(4) 1.1518(3) 0.0244(9) Uani 1 1 d .
C15 C 0.0492(5) -0.0002(5) 1.1335(3) 0.0296(9) Uani 1 1 d .
H15 H 0.0978 -0.0464 1.0859 0.036 Uiso 1 1 calc R
C16 C -0.0513(5) -0.0891(5) 1.1837(3) 0.0347(10) Uani 1 1 d .
H16 H -0.0690 -0.1929 1.1701 0.042 Uiso 1 1 calc R
C17 C -0.1246(5) -0.0216(5) 1.2539(3) 0.0326(10) Uani 1 1 d .
H17 H -0.1943 -0.0795 1.2870 0.039 Uiso 1 1 calc R
C18 C -0.0945(4) 0.1324(5) 1.2751(3) 0.0289(9) Uani 1 1 d .
H18 H -0.1439 0.1769 1.3230 0.035 Uiso 1 1 calc R
C19 C 0.0080(4) 0.2224(4) 1.2262(3) 0.0239(8) Uani 1 1 d .
C20 C 0.7339(5) 0.8416(5) 0.6127(3) 0.0280(9) Uani 1 1 d .
C21 C 0.8148(5) 0.9917(5) 0.5911(3) 0.0325(10) Uani 1 1 d .
H21A H 0.9038 0.9784 0.5577 0.039 Uiso 1 1 calc R
H21B H 0.8457 1.0551 0.6485 0.039 Uiso 1 1 calc R
C22 C 0.7131(5) 1.0667(4) 0.5328(3) 0.0293(9) Uani 1 1 d .
H22A H 0.6183 1.0660 0.5624 0.035 Uiso 1 1 calc R
H22B H 0.6934 1.0093 0.4723 0.035 Uiso 1 1 calc R
C23 C 0.7808(4) 1.2285(4) 0.5198(3) 0.0250(9) Uani 1 1 d .
H23A H 0.8137 1.2839 0.5795 0.030 Uiso 1 1 calc R
H23B H 0.8667 1.2298 0.4812 0.030 Uiso 1 1 calc R
C24 C 0.6633(4) 1.3001(4) 0.4743(3) 0.0232(8) Uani 1 1 d .
O8 O 0.2931(3) 0.4001(3) 0.6290(2) 0.0321(7) Uani 1 1 d D
H8A H 0.226(4) 0.451(5) 0.636(3) 0.038 Uiso 1 1 d D
H8B H 0.261(5) 0.348(4) 0.581(2) 0.038 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'
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
O6 Pr1 O1 86.27(9) 1_545 2_667
O6 Pr1 O4 129.50(9) 1_545 .
O1 Pr1 O4 75.46(9) 2_667 .
O6 Pr1 O7 115.43(9) 1_545 2_676
O1 Pr1 O7 147.35(10) 2_667 2_676
O4 Pr1 O7 71.90(9) . 2_676
O6 Pr1 O5 78.19(10) 1_545 .
O1 Pr1 O5 77.02(10) 2_667 .
O4 Pr1 O5 52.12(9) . .
O7 Pr1 O5 83.70(9) 2_676 .
O6 Pr1 O8 80.30(10) 1_545 .
O1 Pr1 O8 136.19(9) 2_667 .
O4 Pr1 O8 142.36(9) . .
O7 Pr1 O8 74.23(10) 2_676 .
O5 Pr1 O8 138.55(10) . .
O6 Pr1 N2 92.62(10) 1_545 .
O1 Pr1 N2 67.72(9) 2_667 .
O4 Pr1 N2 121.15(10) . .
O7 Pr1 N2 130.56(9) 2_676 .
O5 Pr1 N2 144.10(10) . .
O8 Pr1 N2 71.46(10) . .
O6 Pr1 N1 148.67(10) 1_545 .
O1 Pr1 N1 97.63(10) 2_667 .
O4 Pr1 N1 81.16(9) . .
O7 Pr1 N1 76.66(9) 2_676 .
O5 Pr1 N1 133.04(9) . .
O8 Pr1 N1 75.46(10) . .
N2 Pr1 N1 61.06(9) . .
O6 Pr1 O6 67.69(10) 1_545 2_676
O1 Pr1 O6 140.09(9) 2_667 2_676
O4 Pr1 O6 97.73(9) . 2_676
O7 Pr1 O6 48.05(8) 2_676 2_676
O5 Pr1 O6 68.63(9) . 2_676
O8 Pr1 O6 70.51(9) . 2_676
N2 Pr1 O6 139.47(9) . 2_676
N1 Pr1 O6 120.50(9) . 2_676
O6 Pr1 C24 91.88(10) 1_545 2_676
O1 Pr1 C24 153.20(10) 2_667 2_676
O4 Pr1 C24 85.38(10) . 2_676
O7 Pr1 C24 23.59(9) 2_676 2_676
O5 Pr1 C24 76.44(10) . 2_676
O8 Pr1 C24 69.29(10) . 2_676
N2 Pr1 C24 139.07(10) . 2_676
N1 Pr1 C24 97.72(10) . 2_676
O6 Pr1 C24 24.53(9) 2_676 2_676
O2 S1 O3 113.42(17) . .
O2 S1 O1 112.42(18) . .
O3 S1 O1 110.94(18) . .
O2 S1 C19 107.24(18) . .
O3 S1 C19 107.75(17) . .
O1 S1 C19 104.48(17) . .
C1 N1 C12 118.3(3) . .
C1 N1 Pr1 120.3(2) . .
C12 N1 Pr1 120.7(2) . .
C10 N2 C11 117.2(3) . .
C10 N2 Pr1 121.1(2) . .
C11 N2 Pr1 121.3(2) . .
C13 N3 C5 107.0(3) . .
C13 N3 H3A 126.5 . .
C5 N3 H3A 126.5 . .
C13 N4 C6 104.6(3) . .
S1 O1 Pr1 161.38(18) . 2_667
C20 O4 Pr1 94.2(2) . .
C20 O5 Pr1 92.7(2) . .
C24 O6 Pr1 158.1(3) . 1_565
C24 O6 Pr1 87.3(2) . 2_676
Pr1 O6 Pr1 112.31(10) 1_565 2_676
C24 O7 Pr1 103.9(2) . 2_676
N1 C1 C2 122.7(4) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C2 C1 119.8(4) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 119.2(4) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C12 118.5(3) . .
C3 C4 C5 125.7(3) . .
C12 C4 C5 115.8(3) . .
C6 C5 N3 105.5(3) . .
C6 C5 C4 124.4(3) . .
N3 C5 C4 130.1(3) . .
N4 C6 C5 111.3(3) . .
N4 C6 C7 128.5(3) . .
C5 C6 C7 120.2(3) . .
C8 C7 C11 118.5(3) . .
C8 C7 C6 124.0(3) . .
C11 C7 C6 117.5(3) . .
C9 C8 C7 119.3(4) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C10 117.9(4) . .
C8 C9 H9 121.1 . .
C10 C9 H9 121.1 . .
N2 C10 C9 125.1(4) . .
N2 C10 H10 117.5 . .
C9 C10 H10 117.5 . .
N2 C11 C7 122.0(3) . .
N2 C11 C12 116.7(3) . .
C7 C11 C12 121.3(3) . .
N1 C12 C4 121.5(3) . .
N1 C12 C11 117.9(3) . .
C4 C12 C11 120.5(3) . .
N4 C13 N3 111.7(3) . .
N4 C13 C14 123.8(4) . .
N3 C13 C14 124.0(3) . .
C15 C14 C19 117.4(4) . .
C15 C14 C13 115.4(3) . .
C19 C14 C13 127.1(4) . .
C16 C15 C14 122.6(4) . .
C16 C15 H15 118.7 . .
C14 C15 H15 118.7 . .
C17 C16 C15 119.1(4) . .
C17 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
C16 C17 C18 119.9(4) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C19 121.4(4) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C18 C19 C14 119.5(4) . .
C18 C19 S1 116.0(3) . .
C14 C19 S1 124.5(3) . .
O4 C20 O5 120.8(4) . .
O4 C20 C21 119.5(4) . .
O5 C20 C21 119.6(4) . .
C20 C21 C22 110.0(3) . .
C20 C21 H21A 109.7 . .
C22 C21 H21A 109.7 . .
C20 C21 H21B 109.7 . .
C22 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
C21 C22 C23 112.6(3) . .
C21 C22 H22A 109.1 . .
C23 C22 H22A 109.1 . .
C21 C22 H22B 109.1 . .
C23 C22 H22B 109.1 . .
H22A C22 H22B 107.8 . .
C24 C23 C22 108.5(3) . .
C24 C23 H23A 110.0 . .
C22 C23 H23A 110.0 . .
C24 C23 H23B 110.0 . .
C22 C23 H23B 110.0 . .
H23A C23 H23B 108.4 . .
O7 C24 O6 120.4(4) . .
O7 C24 C23 119.0(3) . .
O6 C24 C23 120.6(3) . .
O7 C24 Pr1 52.49(19) . 2_676
O6 C24 Pr1 68.2(2) . 2_676
C23 C24 Pr1 170.6(3) . 2_676
Pr1 O8 H8A 111(3) . .
Pr1 O8 H8B 124(3) . .
H8A O8 H8B 100(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O6 2.392(3) 1_545
Pr1 O1 2.445(3) 2_667
Pr1 O4 2.479(3) .
Pr1 O7 2.492(3) 2_676
Pr1 O5 2.509(3) .
Pr1 O8 2.553(3) .
Pr1 N2 2.662(3) .
Pr1 N1 2.664(3) .
Pr1 O6 2.833(3) 2_676
Pr1 C24 3.049(4) 2_676
S1 O2 1.439(3) .
S1 O3 1.455(3) .
S1 O1 1.463(3) .
S1 C19 1.796(4) .
N1 C1 1.333(5) .
N1 C12 1.361(5) .
N2 C10 1.319(5) .
N2 C11 1.364(4) .
N3 C13 1.367(5) .
N3 C5 1.374(5) .
N3 H3A 0.8600 .
N4 C13 1.335(5) .
N4 C6 1.370(5) .
O1 Pr1 2.445(3) 2_667
O4 C20 1.257(5) .
O5 C20 1.263(5) .
O6 C24 1.267(4) .
O6 Pr1 2.392(3) 1_565
O6 Pr1 2.833(3) 2_676
O7 C24 1.257(5) .
O7 Pr1 2.492(3) 2_676
C1 C2 1.393(5) .
C1 H1 0.9300 .
C2 C3 1.358(5) .
C2 H2 0.9300 .
C3 C4 1.396(5) .
C3 H3 0.9300 .
C4 C12 1.410(5) .
C4 C5 1.430(5) .
C5 C6 1.372(5) .
C6 C7 1.434(5) .
C7 C8 1.400(5) .
C7 C11 1.402(5) .
C8 C9 1.374(5) .
C8 H8 0.9300 .
C9 C10 1.390(6) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.455(5) .
C13 C14 1.468(5) .
C14 C15 1.396(6) .
C14 C19 1.411(5) .
C15 C16 1.386(6) .
C15 H15 0.9300 .
C16 C17 1.376(6) .
C16 H16 0.9300 .
C17 C18 1.382(6) .
C17 H17 0.9300 .
C18 C19 1.391(5) .
C18 H18 0.9300 .
C20 C21 1.505(5) .
C21 C22 1.520(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.529(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.507(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 Pr1 3.049(4) 2_676
O8 H8A 0.824(19) .
O8 H8B 0.824(19) .
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
O6 Pr1 N1 C1 -147.2(3) 1_545 .
O1 Pr1 N1 C1 117.5(3) 2_667 .
O4 Pr1 N1 C1 43.6(3) . .
O7 Pr1 N1 C1 -29.8(3) 2_676 .
O5 Pr1 N1 C1 38.1(3) . .
O8 Pr1 N1 C1 -106.7(3) . .
N2 Pr1 N1 C1 176.7(3) . .
O6 Pr1 N1 C1 -50.2(3) 2_676 .
C24 Pr1 N1 C1 -40.5(3) 2_676 .
O6 Pr1 N1 C12 23.6(4) 1_545 .
O1 Pr1 N1 C12 -71.7(3) 2_667 .
O4 Pr1 N1 C12 -145.6(3) . .
O7 Pr1 N1 C12 141.0(3) 2_676 .
O5 Pr1 N1 C12 -151.1(3) . .
O8 Pr1 N1 C12 64.1(3) . .
N2 Pr1 N1 C12 -12.5(3) . .
O6 Pr1 N1 C12 120.5(3) 2_676 .
C24 Pr1 N1 C12 130.3(3) 2_676 .
O6 Pr1 N2 C10 22.9(3) 1_545 .
O1 Pr1 N2 C10 -61.9(3) 2_667 .
O4 Pr1 N2 C10 -117.6(3) . .
O7 Pr1 N2 C10 150.2(3) 2_676 .
O5 Pr1 N2 C10 -50.4(4) . .
O8 Pr1 N2 C10 101.8(3) . .
N1 Pr1 N2 C10 -174.9(4) . .
O6 Pr1 N2 C10 80.8(3) 2_676 .
C24 Pr1 N2 C10 118.8(3) 2_676 .
O6 Pr1 N2 C11 -149.6(3) 1_545 .
O1 Pr1 N2 C11 125.5(3) 2_667 .
O4 Pr1 N2 C11 69.9(3) . .
O7 Pr1 N2 C11 -22.4(3) 2_676 .
O5 Pr1 N2 C11 137.0(3) . .
O8 Pr1 N2 C11 -70.8(3) . .
N1 Pr1 N2 C11 12.5(3) . .
O6 Pr1 N2 C11 -91.7(3) 2_676 .
C24 Pr1 N2 C11 -53.7(3) 2_676 .
O2 S1 O1 Pr1 72.9(6) . 2_667
O3 S1 O1 Pr1 -158.9(5) . 2_667
C19 S1 O1 Pr1 -43.1(6) . 2_667
O6 Pr1 O4 C20 14.4(3) 1_545 .
O1 Pr1 O4 C20 86.8(2) 2_667 .
O7 Pr1 O4 C20 -94.1(2) 2_676 .
O5 Pr1 O4 C20 2.1(2) . .
O8 Pr1 O4 C20 -121.0(2) . .
N2 Pr1 O4 C20 138.9(2) . .
N1 Pr1 O4 C20 -172.8(2) . .
O6 Pr1 O4 C20 -53.0(2) 2_676 .
C24 Pr1 O4 C20 -74.3(2) 2_676 .
O6 Pr1 O5 C20 -172.5(2) 1_545 .
O1 Pr1 O5 C20 -83.7(2) 2_667 .
O4 Pr1 O5 C20 -2.1(2) . .
O7 Pr1 O5 C20 69.8(2) 2_676 .
O8 Pr1 O5 C20 127.3(2) . .
N2 Pr1 O5 C20 -94.6(3) . .
N1 Pr1 O5 C20 4.7(3) . .
O6 Pr1 O5 C20 117.0(2) 2_676 .
C24 Pr1 O5 C20 92.6(2) 2_676 .
C12 N1 C1 C2 -0.6(6) . .
Pr1 N1 C1 C2 170.4(3) . .
N1 C1 C2 C3 -1.0(6) . .
C1 C2 C3 C4 0.9(6) . .
C2 C3 C4 C12 0.6(6) . .
C2 C3 C4 C5 179.9(4) . .
C13 N3 C5 C6 -0.9(4) . .
C13 N3 C5 C4 176.2(4) . .
C3 C4 C5 C6 -175.4(4) . .
C12 C4 C5 C6 3.9(6) . .
C3 C4 C5 N3 7.9(7) . .
C12 C4 C5 N3 -172.8(4) . .
C13 N4 C6 C5 0.7(4) . .
C13 N4 C6 C7 -176.1(4) . .
N3 C5 C6 N4 0.2(5) . .
C4 C5 C6 N4 -177.2(4) . .
N3 C5 C6 C7 177.2(3) . .
C4 C5 C6 C7 -0.1(6) . .
N4 C6 C7 C8 -7.0(7) . .
C5 C6 C7 C8 176.4(4) . .
N4 C6 C7 C11 171.5(4) . .
C5 C6 C7 C11 -5.0(6) . .
C11 C7 C8 C9 -0.2(6) . .
C6 C7 C8 C9 178.4(4) . .
C7 C8 C9 C10 -1.0(6) . .
C11 N2 C10 C9 0.4(7) . .
Pr1 N2 C10 C9 -172.4(3) . .
C8 C9 C10 N2 0.9(7) . .
C10 N2 C11 C7 -1.7(6) . .
Pr1 N2 C11 C7 171.2(3) . .
C10 N2 C11 C12 175.2(4) . .
Pr1 N2 C11 C12 -12.0(4) . .
C8 C7 C11 N2 1.6(6) . .
C6 C7 C11 N2 -177.1(4) . .
C8 C7 C11 C12 -175.1(4) . .
C6 C7 C11 C12 6.2(5) . .
C1 N1 C12 C4 2.3(5) . .
Pr1 N1 C12 C4 -168.7(3) . .
C1 N1 C12 C11 -176.8(3) . .
Pr1 N1 C12 C11 12.2(4) . .
C3 C4 C12 N1 -2.3(6) . .
C5 C4 C12 N1 178.4(3) . .
C3 C4 C12 C11 176.8(4) . .
C5 C4 C12 C11 -2.6(5) . .
N2 C11 C12 N1 -0.2(5) . .
C7 C11 C12 N1 176.6(3) . .
N2 C11 C12 C4 -179.3(3) . .
C7 C11 C12 C4 -2.4(6) . .
C6 N4 C13 N3 -1.3(5) . .
C6 N4 C13 C14 170.9(4) . .
C5 N3 C13 N4 1.5(5) . .
C5 N3 C13 C14 -170.7(4) . .
N4 C13 C14 C15 -20.8(6) . .
N3 C13 C14 C15 150.5(4) . .
N4 C13 C14 C19 161.9(4) . .
N3 C13 C14 C19 -26.8(6) . .
C19 C14 C15 C16 1.8(6) . .
C13 C14 C15 C16 -175.8(4) . .
C14 C15 C16 C17 0.5(6) . .
C15 C16 C17 C18 -1.7(6) . .
C16 C17 C18 C19 0.6(6) . .
C17 C18 C19 C14 1.7(6) . .
C17 C18 C19 S1 -176.8(3) . .
C15 C14 C19 C18 -2.8(6) . .
C13 C14 C19 C18 174.4(4) . .
C15 C14 C19 S1 175.5(3) . .
C13 C14 C19 S1 -7.3(6) . .
O2 S1 C19 C18 1.1(4) . .
O3 S1 C19 C18 -121.3(3) . .
O1 S1 C19 C18 120.6(3) . .
O2 S1 C19 C14 -177.2(3) . .
O3 S1 C19 C14 60.3(4) . .
O1 S1 C19 C14 -57.7(4) . .
Pr1 O4 C20 O5 -3.9(4) . .
Pr1 O4 C20 C21 172.6(3) . .
Pr1 O5 C20 O4 3.8(4) . .
Pr1 O5 C20 C21 -172.6(3) . .
O4 C20 C21 C22 -97.3(5) . .
O5 C20 C21 C22 79.2(5) . .
C20 C21 C22 C23 172.1(3) . .
C21 C22 C23 C24 -171.4(3) . .
Pr1 O7 C24 O6 6.8(4) 2_676 .
Pr1 O7 C24 C23 -175.4(3) 2_676 .
Pr1 O6 C24 O7 -160.0(5) 1_565 .
Pr1 O6 C24 O7 -5.8(3) 2_676 .
Pr1 O6 C24 C23 22.2(9) 1_565 .
Pr1 O6 C24 C23 176.4(3) 2_676 .
Pr1 O6 C24 Pr1 -154.2(7) 1_565 2_676
C22 C23 C24 O7 -75.0(4) . .
C22 C23 C24 O6 102.9(4) . .
C22 C23 C24 Pr1 -98.1(16) . 2_676
