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#$Date: 2023-04-03 10:41:22 +0300 (Mon, 03 Apr 2023) $
#$Revision: 282203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/69/8106996.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_8106996
loop_
_publ_author_name
'Qiao, Mu'
'Wang, Dehui'
'Lin-ping, Sun'
_publ_section_title
;
 Crystal structure of the poly[(μ4-biphenyl-4,4′-dicarboxylato-κ4
 O:O′:O′′:O′′′)
 bis(μ3-8-(11-(oxysulfonyl)-4-silbenyl)-2-(oxysulfonyl)stilbene-κ4
 O:O′:O′′,O′′′)
 bis(1,10-phenanthroline-k2 N,N′) dipraseodymium(III)],
 C94H64N4O16Pr2S4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              751
_journal_page_last               753
_journal_paper_doi               10.1515/ncrs-2015-0257
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C94 H64 N4 O16 Pr2 S4'
_chemical_formula_sum            'C94 H64 N4 O16 Pr2 S4'
_chemical_formula_weight         1915.6
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 124.23(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.174(3)
_cell_length_b                   21.479(4)
_cell_length_c                   17.797(6)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.99
_cell_volume                     4164(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'Crystal Structure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.1183
_diffrn_reflns_av_sigmaI/netI    0.1104
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37131
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  0.8787
_exptl_absorpt_correction_T_min  0.7771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.214
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0599
_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)+(0.0429P)²+5.4639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                5829
_reflns_number_total             9433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0257_suppl.cif
_cod_data_source_block           lss043
_cod_original_cell_volume        4163.6(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106996
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.39407(3) 0.079174(14) 0.51204(2) 0.03019(11) Uani 1 1 d . . .
S1 S 0.67935(13) 0.09387(6) 0.51453(11) 0.0346(4) Uani 1 1 d . . .
S2 S -0.16595(15) 0.66069(8) 0.12671(13) 0.0461(4) Uani 1 1 d . . .
O1 O 0.6830(4) 0.02621(17) 0.5049(3) 0.0473(12) Uani 1 1 d . . .
O2 O 0.6804(4) 0.1278(2) 0.4458(3) 0.0530(12) Uani 1 1 d . . .
O3 O 0.5781(4) 0.1119(2) 0.5220(3) 0.0452(11) Uani 1 1 d . . .
O4 O -0.0972(4) 0.6771(2) 0.2214(4) 0.0603(14) Uani 1 1 d . . .
O5 O -0.1630(4) 0.59405(17) 0.1101(3) 0.0403(11) Uani 1 1 d . . .
O6 O -0.2968(4) 0.67939(19) 0.0741(4) 0.0528(13) Uani 1 1 d . . .
O7 O 0.4505(4) -0.0362(2) 0.3481(3) 0.0620(15) Uani 1 1 d . . .
O8 O 0.3733(4) 0.0428(3) 0.3790(4) 0.0702(16) Uani 1 1 d . . .
N1 N 0.4703(5) 0.1667(2) 0.6387(4) 0.0480(14) Uani 1 1 d . . .
N2 N 0.2735(5) 0.0938(2) 0.5894(4) 0.0423(13) Uani 1 1 d . . .
C1 C 0.8130(5) 0.1119(3) 0.6220(4) 0.0356(14) Uani 1 1 d . . .
C2 C 0.8851(5) 0.0635(3) 0.6804(5) 0.0433(16) Uani 1 1 d . . .
H2 H 0.8656 0.0225 0.6605 0.052 Uiso 1 1 calc R . .
C3 C 0.9849(6) 0.0759(3) 0.7672(5) 0.0522(18) Uani 1 1 d . . .
H3 H 1.0334 0.0436 0.8054 0.063 Uiso 1 1 calc R . .
C4 C 1.0121(6) 0.1367(3) 0.7971(5) 0.0559(19) Uani 1 1 d . . .
H4 H 1.0784 0.1452 0.8560 0.067 Uiso 1 1 calc R . .
C5 C 0.9419(6) 0.1850(3) 0.7402(6) 0.055(2) Uani 1 1 d . . .
H5 H 0.9626 0.2257 0.7618 0.066 Uiso 1 1 calc R . .
C6 C 0.8409(6) 0.1750(3) 0.6515(5) 0.0425(16) Uani 1 1 d . . .
C7 C 0.7637(6) 0.2264(3) 0.5923(6) 0.055(2) Uani 1 1 d . . .
H7 H 0.6924 0.2146 0.5376 0.066 Uiso 1 1 calc R . .
C8 C 0.7809(8) 0.2851(3) 0.6054(6) 0.075(3) Uani 1 1 d . . .
H8 H 0.8530 0.2988 0.6580 0.090 Uiso 1 1 calc R . .
C9 C 0.6939(9) 0.3320(3) 0.5425(7) 0.071(3) Uani 1 1 d . . .
C10 C 0.7378(10) 0.3885(5) 0.5328(9) 0.108(4) Uani 1 1 d . . .
H10 H 0.8215 0.3970 0.5670 0.130 Uiso 1 1 calc R . .
C11 C 0.5795(11) 0.3281(5) 0.5071(9) 0.118(5) Uani 1 1 d . . .
H11 H 0.5500 0.2939 0.5213 0.142 Uiso 1 1 calc R . .
C12 C 0.4938(9) 0.3741(6) 0.4463(10) 0.138(6) Uani 1 1 d . . .
H12 H 0.4110 0.3673 0.4214 0.165 Uiso 1 1 calc R . .
C13 C 0.6540(11) 0.4319(5) 0.4710(9) 0.107(4) Uani 1 1 d . . .
H13 H 0.6833 0.4676 0.4597 0.128 Uiso 1 1 calc R . .
C14 C 0.5237(8) 0.4238(4) 0.4241(6) 0.067(2) Uani 1 1 d . . .
C15 C 0.4354(8) 0.4718(4) 0.3587(6) 0.062(2) Uani 1 1 d . . .
C16 C 0.3267(9) 0.4854(4) 0.3501(7) 0.081(3) Uani 1 1 d . . .
H16 H 0.3072 0.4640 0.3858 0.097 Uiso 1 1 calc R . .
C17 C 0.2459(9) 0.5301(4) 0.2896(7) 0.077(3) Uani 1 1 d . . .
H17 H 0.1741 0.5386 0.2861 0.092 Uiso 1 1 calc R . .
C18 C 0.2710(7) 0.5622(3) 0.2347(6) 0.057(2) Uani 1 1 d . . .
C19 C 0.3775(8) 0.5478(4) 0.2419(6) 0.073(2) Uani 1 1 d . . .
H19 H 0.3961 0.5683 0.2050 0.087 Uiso 1 1 calc R . .
C20 C 0.4577(9) 0.5036(4) 0.3027(7) 0.084(3) Uani 1 1 d . . .
H20 H 0.5291 0.4950 0.3057 0.101 Uiso 1 1 calc R . .
C21 C 0.1878(7) 0.6102(3) 0.1688(6) 0.0544(19) Uani 1 1 d . . .
H21 H 0.2074 0.6248 0.1292 0.065 Uiso 1 1 calc R . .
C22 C 0.0907(6) 0.6345(3) 0.1593(5) 0.0513(18) Uani 1 1 d . . .
H22 H 0.0673 0.6190 0.1961 0.062 Uiso 1 1 calc R . .
C23 C 0.0149(6) 0.6845(3) 0.0952(5) 0.0522(18) Uani 1 1 d . . .
C24 C 0.0568(7) 0.7186(4) 0.0503(6) 0.065(2) Uani 1 1 d . . .
H24 H 0.1319 0.7083 0.0602 0.078 Uiso 1 1 calc R . .
C25 C -0.0107(9) 0.7670(4) -0.0081(7) 0.076(3) Uani 1 1 d . . .
H25 H 0.0194 0.7889 -0.0368 0.091 Uiso 1 1 calc R . .
C26 C -0.1216(8) 0.7829(3) -0.0237(6) 0.069(2) Uani 1 1 d . . .
H26 H -0.1657 0.8160 -0.0622 0.083 Uiso 1 1 calc R . .
C27 C -0.1689(7) 0.7501(3) 0.0172(6) 0.058(2) Uani 1 1 d . . .
H27 H -0.2451 0.7606 0.0053 0.070 Uiso 1 1 calc R . .
C28 C -0.1014(6) 0.7012(3) 0.0761(5) 0.0489(18) Uani 1 1 d . . .
C29 C 0.5722(7) 0.2002(4) 0.6675(6) 0.070(3) Uani 1 1 d . . .
H29 H 0.6197 0.1907 0.6454 0.084 Uiso 1 1 calc R . .
C30 C 0.6086(9) 0.2488(5) 0.7298(8) 0.097(4) Uani 1 1 d . . .
H30 H 0.6798 0.2710 0.7487 0.116 Uiso 1 1 calc R . .
C31 C 0.5411(8) 0.2636(4) 0.7625(7) 0.084(3) Uani 1 1 d . . .
H31 H 0.5649 0.2966 0.8029 0.100 Uiso 1 1 calc R . .
C32 C 0.4352(8) 0.2296(4) 0.7357(6) 0.061(2) Uani 1 1 d . . .
C33 C 0.3553(9) 0.2431(4) 0.7639(6) 0.077(3) Uani 1 1 d . . .
H33 H 0.3742 0.2762 0.8035 0.092 Uiso 1 1 calc R . .
C34 C 0.2548(9) 0.2098(4) 0.7352(7) 0.075(3) Uani 1 1 d . . .
H34 H 0.2034 0.2210 0.7533 0.091 Uiso 1 1 calc R . .
C35 C 0.2239(7) 0.1571(4) 0.6769(6) 0.059(2) Uani 1 1 d . . .
C36 C 0.1199(8) 0.1197(4) 0.6456(7) 0.073(3) Uani 1 1 d . . .
H36 H 0.0656 0.1288 0.6617 0.088 Uiso 1 1 calc R . .
C37 C 0.0998(8) 0.0707(4) 0.5922(7) 0.069(2) Uani 1 1 d . . .
H37 H 0.0339 0.0442 0.5743 0.082 Uiso 1 1 calc R . .
C38 C 0.1754(6) 0.0592(3) 0.5639(5) 0.0510(18) Uani 1 1 d . . .
H38 H 0.1573 0.0258 0.5250 0.061 Uiso 1 1 calc R . .
C39 C 0.2985(6) 0.1432(3) 0.6458(5) 0.0401(15) Uani 1 1 d . . .
C40 C 0.4037(6) 0.1804(3) 0.6742(5) 0.0468(17) Uani 1 1 d . . .
C41 C 0.3690(6) 0.0041(3) 0.3242(5) 0.0447(16) Uani 1 1 d . . .
C42 C 0.2613(5) 0.0048(3) 0.2281(4) 0.0388(15) Uani 1 1 d . . .
C43 C 0.1828(7) 0.0550(3) 0.1908(5) 0.058(2) Uani 1 1 d . . .
H43 H 0.1976 0.0904 0.2257 0.070 Uiso 1 1 calc R . .
C44 C 0.0832(7) 0.0529(3) 0.1028(5) 0.063(2) Uani 1 1 d . . .
H44 H 0.0320 0.0874 0.0787 0.076 Uiso 1 1 calc R . .
C45 C 0.0555(5) 0.0009(3) 0.0477(4) 0.0428(16) Uani 1 1 d . . .
C46 C 0.1330(6) -0.0492(3) 0.0874(5) 0.056(2) Uani 1 1 d . . .
H46 H 0.1165 -0.0855 0.0539 0.068 Uiso 1 1 calc R . .
C47 C 0.2348(6) -0.0468(3) 0.1757(5) 0.057(2) Uani 1 1 d . . .
H47 H 0.2866 -0.0811 0.2000 0.069 Uiso 1 1 calc R . .
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
O7 Pr1 O8 118.3(2) 3_656 .
O7 Pr1 O1 79.60(16) 3_656 3_656
O8 Pr1 O1 76.26(19) . 3_656
O7 Pr1 O3 78.29(18) 3_656 .
O8 Pr1 O3 73.56(16) . .
O1 Pr1 O3 127.44(14) 3_656 .
O7 Pr1 O6 144.98(17) 3_656 2_545
O8 Pr1 O6 86.6(2) . 2_545
O1 Pr1 O6 133.05(15) 3_656 2_545
O3 Pr1 O6 86.74(15) . 2_545
O7 Pr1 O5 148.74(16) 3_656 2_545
O8 Pr1 O5 77.26(16) . 2_545
O1 Pr1 O5 78.34(13) 3_656 2_545
O3 Pr1 O5 132.94(15) . 2_545
O6 Pr1 O5 55.18(13) 2_545 2_545
O7 Pr1 N2 85.16(19) 3_656 .
O8 Pr1 N2 142.99(17) . .
O1 Pr1 N2 81.00(16) 3_656 .
O3 Pr1 N2 142.59(16) . .
O6 Pr1 N2 88.09(16) 2_545 .
O5 Pr1 N2 69.75(16) 2_545 .
O7 Pr1 N1 72.01(18) 3_656 .
O8 Pr1 N1 149.30(19) . .
O1 Pr1 N1 134.11(17) 3_656 .
O3 Pr1 N1 81.27(15) . .
O6 Pr1 N1 74.55(18) 2_545 .
O5 Pr1 N1 109.31(15) 2_545 .
N2 Pr1 N1 61.67(16) . .
O7 Pr1 S2 158.79(15) 3_656 2_545
O8 Pr1 S2 82.85(15) . 2_545
O1 Pr1 S2 105.89(11) 3_656 2_545
O3 Pr1 S2 111.74(12) . 2_545
O6 Pr1 S2 27.74(10) 2_545 2_545
O5 Pr1 S2 27.57(9) 2_545 2_545
N2 Pr1 S2 75.73(12) . 2_545
N1 Pr1 S2 90.59(13) . 2_545
O2 S1 O3 113.0(3) . .
O2 S1 O1 112.9(3) . .
O3 S1 O1 111.3(3) . .
O2 S1 C1 109.3(3) . .
O3 S1 C1 104.3(3) . .
O1 S1 C1 105.4(3) . .
O4 S2 O5 113.9(3) . .
O4 S2 O6 114.6(3) . .
O5 S2 O6 106.9(2) . .
O4 S2 C28 108.0(3) . .
O5 S2 C28 107.5(3) . .
O6 S2 C28 105.4(3) . .
O4 S2 Pr1 138.8(2) . 2
O5 S2 Pr1 54.48(17) . 2
O6 S2 Pr1 52.76(17) . 2
C28 S2 Pr1 113.2(2) . 2
S1 O1 Pr1 154.0(3) . 3_656
S1 O3 Pr1 146.9(3) . .
S2 O5 Pr1 97.9(2) . 2
S2 O6 Pr1 99.5(2) . 2
C41 O7 Pr1 134.6(5) . 3_656
C41 O8 Pr1 157.8(6) . .
C29 N1 C40 118.1(6) . .
C29 N1 Pr1 121.4(5) . .
C40 N1 Pr1 120.5(4) . .
C38 N2 C39 118.0(6) . .
C38 N2 Pr1 120.6(5) . .
C39 N2 Pr1 120.6(4) . .
C2 C1 C6 120.4(6) . .
C2 C1 S1 119.3(5) . .
C6 C1 S1 120.1(5) . .
C3 C2 C1 120.6(6) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C4 C3 C2 119.5(7) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 120.5(7) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C4 C5 C6 122.1(6) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C5 C6 C1 116.7(6) . .
C5 C6 C7 122.0(6) . .
C1 C6 C7 121.3(6) . .
C8 C7 C6 129.1(8) . .
C8 C7 H7 115.5 . .
C6 C7 H7 115.5 . .
C7 C8 C9 123.9(8) . .
C7 C8 H8 118.1 . .
C9 C8 H8 118.1 . .
C11 C9 C10 117.0(9) . .
C11 C9 C8 122.5(9) . .
C10 C9 C8 119.5(8) . .
C13 C10 C9 118.8(10) . .
C13 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
C9 C11 C12 122.9(10) . .
C9 C11 H11 118.6 . .
C12 C11 H11 118.6 . .
C14 C12 C11 124.2(10) . .
C14 C12 H12 117.9 . .
C11 C12 H12 117.9 . .
C10 C13 C14 122.4(10) . .
C10 C13 H13 118.8 . .
C14 C13 H13 118.8 . .
C12 C14 C13 113.5(9) . .
C12 C14 C15 125.2(9) . .
C13 C14 C15 121.2(8) . .
C20 C15 C16 116.6(8) . .
C20 C15 C14 121.2(8) . .
C16 C15 C14 122.2(8) . .
C15 C16 C17 121.8(9) . .
C15 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C18 C17 C16 120.7(8) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C19 C18 C17 117.5(8) . .
C19 C18 C21 119.6(7) . .
C17 C18 C21 122.9(7) . .
C18 C19 C20 121.4(8) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C15 C20 C19 122.0(8) . .
C15 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C22 C21 C18 128.2(8) . .
C22 C21 H21 115.9 . .
C18 C21 H21 115.9 . .
C21 C22 C23 125.6(8) . .
C21 C22 H22 117.2 . .
C23 C22 H22 117.2 . .
C24 C23 C28 116.7(7) . .
C24 C23 C22 120.5(7) . .
C28 C23 C22 122.8(7) . .
C25 C24 C23 121.8(8) . .
C25 C24 H24 119.1 . .
C23 C24 H24 119.1 . .
C26 C25 C24 120.1(8) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C27 120.7(8) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C26 C27 C28 119.5(7) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C27 C28 C23 121.2(7) . .
C27 C28 S2 117.8(6) . .
C23 C28 S2 121.1(6) . .
N1 C29 C30 121.7(8) . .
N1 C29 H29 119.1 . .
C30 C29 H29 119.1 . .
C31 C30 C29 120.3(8) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C30 C31 C32 120.2(7) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C31 C32 C40 117.3(7) . .
C31 C32 C33 124.3(8) . .
C40 C32 C33 118.3(8) . .
C34 C33 C32 121.8(8) . .
C34 C33 H33 119.1 . .
C32 C33 H33 119.1 . .
C33 C34 C35 121.3(8) . .
C33 C34 H34 119.3 . .
C35 C34 H34 119.3 . .
C39 C35 C36 117.6(7) . .
C39 C35 C34 118.5(7) . .
C36 C35 C34 123.8(7) . .
C37 C36 C35 119.4(7) . .
C37 C36 H36 120.3 . .
C35 C36 H36 120.3 . .
C36 C37 C38 120.5(7) . .
C36 C37 H37 119.8 . .
C38 C37 H37 119.8 . .
N2 C38 C37 122.9(7) . .
N2 C38 H38 118.5 . .
C37 C38 H38 118.5 . .
N2 C39 C35 121.5(6) . .
N2 C39 C40 118.7(6) . .
C35 C39 C40 119.8(6) . .
N1 C40 C32 122.3(7) . .
N1 C40 C39 117.6(6) . .
C32 C40 C39 120.0(7) . .
O7 C41 O8 122.5(7) . .
O7 C41 C42 118.6(7) . .
O8 C41 C42 118.9(6) . .
C47 C42 C43 118.2(6) . .
C47 C42 C41 119.5(6) . .
C43 C42 C41 122.3(6) . .
C44 C43 C42 120.2(7) . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C43 C44 C45 122.5(6) . .
C43 C44 H44 118.8 . .
C45 C44 H44 118.8 . .
C46 C45 C44 116.2(6) . .
C46 C45 C45 122.3(7) . 3
C44 C45 C45 121.5(7) . 3
C45 C46 C47 121.4(6) . .
C45 C46 H46 119.3 . .
C47 C46 H46 119.3 . .
C42 C47 C46 121.5(6) . .
C42 C47 H47 119.3 . .
C46 C47 H47 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O7 2.347(5) 3_656
Pr1 O8 2.358(5) .
Pr1 O1 2.429(4) 3_656
Pr1 O3 2.432(4) .
Pr1 O6 2.533(4) 2_545
Pr1 O5 2.579(4) 2_545
Pr1 N2 2.641(5) .
Pr1 N1 2.661(6) .
Pr1 S2 3.1379(18) 2_545
S1 O2 1.431(5) .
S1 O3 1.466(4) .
S1 O1 1.467(4) .
S1 C1 1.766(6) .
S2 O4 1.437(5) .
S2 O5 1.467(4) .
S2 O6 1.481(5) .
S2 C28 1.776(8) .
S2 Pr1 3.1379(18) 2
O1 Pr1 2.429(4) 3_656
O5 Pr1 2.579(4) 2
O6 Pr1 2.533(4) 2
O7 C41 1.252(8) .
O7 Pr1 2.347(5) 3_656
O8 C41 1.259(8) .
N1 C29 1.344(8) .
N1 C40 1.370(8) .
N2 C38 1.330(8) .
N2 C39 1.367(8) .
C1 C2 1.398(9) .
C1 C6 1.425(8) .
C2 C3 1.379(9) .
C2 H2 0.9300 .
C3 C4 1.378(9) .
C3 H3 0.9300 .
C4 C5 1.380(10) .
C4 H4 0.9300 .
C5 C6 1.395(10) .
C5 H5 0.9300 .
C6 C7 1.470(10) .
C7 C8 1.280(9) .
C7 H7 0.9300 .
C8 C9 1.462(12) .
C8 H8 0.9300 .
C9 C11 1.267(12) .
C9 C10 1.397(12) .
C10 C13 1.390(13) .
C10 H10 0.9300 .
C11 C12 1.429(13) .
C11 H11 0.9300 .
C12 C14 1.276(12) .
C12 H12 0.9300 .
C13 C14 1.436(13) .
C13 H13 0.9300 .
C14 C15 1.500(11) .
C15 C20 1.369(11) .
C15 C16 1.383(11) .
C16 C17 1.388(12) .
C16 H16 0.9300 .
C17 C18 1.380(11) .
C17 H17 0.9300 .
C18 C19 1.370(10) .
C18 C21 1.481(11) .
C19 C20 1.379(11) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.301(9) .
C21 H21 0.9300 .
C22 C23 1.473(10) .
C22 H22 0.9300 .
C23 C24 1.405(10) .
C23 C28 1.416(10) .
C24 C25 1.384(11) .
C24 H24 0.9300 .
C25 C26 1.367(11) .
C25 H25 0.9300 .
C26 C27 1.388(11) .
C26 H26 0.9300 .
C27 C28 1.394(10) .
C27 H27 0.9300 .
C29 C30 1.395(10) .
C29 H29 0.9300 .
C30 C31 1.347(12) .
C30 H30 0.9300 .
C31 C32 1.401(11) .
C31 H31 0.9300 .
C32 C40 1.405(10) .
C32 C33 1.427(11) .
C33 C34 1.329(11) .
C33 H33 0.9300 .
C34 C35 1.431(11) .
C34 H34 0.9300 .
C35 C39 1.405(9) .
C35 C36 1.405(11) .
C36 C37 1.341(11) .
C36 H36 0.9300 .
C37 C38 1.368(10) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.425(9) .
C41 C42 1.485(9) .
C42 C47 1.361(9) .
C42 C43 1.379(9) .
C43 C44 1.366(9) .
C43 H43 0.9300 .
C44 C45 1.392(9) .
C44 H44 0.9300 .
C45 C46 1.374(9) .
C45 C45 1.493(12) 3
C46 C47 1.378(9) .
C46 H46 0.9300 .
C47 H47 0.9300 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 S1 O1 Pr1 -123.6(7) . . . 3_656
O3 S1 O1 Pr1 4.7(8) . . . 3_656
C1 S1 O1 Pr1 117.2(7) . . . 3_656
O2 S1 O3 Pr1 119.3(5) . . . .
O1 S1 O3 Pr1 -8.9(6) . . . .
C1 S1 O3 Pr1 -122.1(5) . . . .
O7 Pr1 O3 S1 75.6(6) 3_656 . . .
O8 Pr1 O3 S1 -48.9(5) . . . .
O1 Pr1 O3 S1 8.6(7) 3_656 . . .
O6 Pr1 O3 S1 -136.2(6) 2_545 . . .
O5 Pr1 O3 S1 -102.8(6) 2_545 . . .
N2 Pr1 O3 S1 141.2(5) . . . .
N1 Pr1 O3 S1 148.9(6) . . . .
S2 Pr1 O3 S1 -124.0(5) 2_545 . . .
O4 S2 O5 Pr1 134.0(3) . . . 2
O6 S2 O5 Pr1 6.4(3) . . . 2
C28 S2 O5 Pr1 -106.4(3) . . . 2
O4 S2 O6 Pr1 -133.7(3) . . . 2
O5 S2 O6 Pr1 -6.5(3) . . . 2
C28 S2 O6 Pr1 107.7(3) . . . 2
O7 Pr1 O8 C41 42.5(12) 3_656 . . .
O1 Pr1 O8 C41 -27.5(12) 3_656 . . .
O3 Pr1 O8 C41 109.0(12) . . . .
O6 Pr1 O8 C41 -163.4(12) 2_545 . . .
O5 Pr1 O8 C41 -108.4(12) 2_545 . . .
N2 Pr1 O8 C41 -81.2(12) . . . .
N1 Pr1 O8 C41 145.2(11) . . . .
S2 Pr1 O8 C41 -135.8(12) 2_545 . . .
O7 Pr1 N1 C29 81.4(6) 3_656 . . .
O8 Pr1 N1 C29 -34.0(8) . . . .
O1 Pr1 N1 C29 136.0(6) 3_656 . . .
O3 Pr1 N1 C29 0.9(6) . . . .
O6 Pr1 N1 C29 -88.1(6) 2_545 . . .
O5 Pr1 N1 C29 -131.6(6) 2_545 . . .
N2 Pr1 N1 C29 175.6(7) . . . .
S2 Pr1 N1 C29 -111.0(6) 2_545 . . .
O7 Pr1 N1 C40 -100.9(5) 3_656 . . .
O8 Pr1 N1 C40 143.7(5) . . . .
O1 Pr1 N1 C40 -46.3(6) 3_656 . . .
O3 Pr1 N1 C40 178.7(5) . . . .
O6 Pr1 N1 C40 89.6(5) 2_545 . . .
O5 Pr1 N1 C40 46.1(5) 2_545 . . .
N2 Pr1 N1 C40 -6.7(5) . . . .
S2 Pr1 N1 C40 66.7(5) 2_545 . . .
O7 Pr1 N2 C38 -109.5(5) 3_656 . . .
O8 Pr1 N2 C38 23.2(6) . . . .
O1 Pr1 N2 C38 -29.3(5) 3_656 . . .
O3 Pr1 N2 C38 -173.0(4) . . . .
O6 Pr1 N2 C38 104.9(5) 2_545 . . .
O5 Pr1 N2 C38 51.5(5) 2_545 . . .
N1 Pr1 N2 C38 178.3(6) . . . .
S2 Pr1 N2 C38 79.7(5) 2_545 . . .
O7 Pr1 N2 C39 80.9(5) 3_656 . . .
O8 Pr1 N2 C39 -146.5(5) . . . .
O1 Pr1 N2 C39 161.1(5) 3_656 . . .
O3 Pr1 N2 C39 17.4(6) . . . .
O6 Pr1 N2 C39 -64.7(5) 2_545 . . .
O5 Pr1 N2 C39 -118.1(5) 2_545 . . .
N1 Pr1 N2 C39 8.7(4) . . . .
S2 Pr1 N2 C39 -89.9(5) 2_545 . . .
O2 S1 C1 C2 -129.5(5) . . . .
O3 S1 C1 C2 109.4(5) . . . .
O1 S1 C1 C2 -7.9(6) . . . .
O2 S1 C1 C6 55.7(6) . . . .
O3 S1 C1 C6 -65.4(6) . . . .
O1 S1 C1 C6 177.3(5) . . . .
C6 C1 C2 C3 -0.4(9) . . . .
S1 C1 C2 C3 -175.2(5) . . . .
C1 C2 C3 C4 1.2(10) . . . .
C2 C3 C4 C5 -1.2(11) . . . .
C3 C4 C5 C6 0.5(12) . . . .
C4 C5 C6 C1 0.2(10) . . . .
C4 C5 C6 C7 177.8(7) . . . .
C2 C1 C6 C5 -0.2(9) . . . .
S1 C1 C6 C5 174.5(5) . . . .
C2 C1 C6 C7 -177.9(6) . . . .
S1 C1 C6 C7 -3.2(9) . . . .
C5 C6 C7 C8 8.5(13) . . . .
C1 C6 C7 C8 -174.0(9) . . . .
C6 C7 C8 C9 -177.1(8) . . . .
C7 C8 C9 C11 45.2(16) . . . .
C7 C8 C9 C10 -146.6(11) . . . .
C11 C9 C10 C13 -12.8(18) . . . .
C8 C9 C10 C13 178.4(10) . . . .
C10 C9 C11 C12 11(2) . . . .
C8 C9 C11 C12 179.3(12) . . . .
C9 C11 C12 C14 -2(3) . . . .
C9 C10 C13 C14 6.9(19) . . . .
C11 C12 C14 C13 -4(2) . . . .
C11 C12 C14 C15 178.3(12) . . . .
C10 C13 C14 C12 1.5(18) . . . .
C10 C13 C14 C15 179.2(10) . . . .
C12 C14 C15 C20 -145.3(13) . . . .
C13 C14 C15 C20 37.3(14) . . . .
C12 C14 C15 C16 33.2(16) . . . .
C13 C14 C15 C16 -144.2(10) . . . .
C20 C15 C16 C17 -1.8(14) . . . .
C14 C15 C16 C17 179.7(9) . . . .
C15 C16 C17 C18 0.9(15) . . . .
C16 C17 C18 C19 0.5(14) . . . .
C16 C17 C18 C21 179.8(8) . . . .
C17 C18 C19 C20 -0.9(14) . . . .
C21 C18 C19 C20 179.7(9) . . . .
C16 C15 C20 C19 1.3(15) . . . .
C14 C15 C20 C19 179.8(9) . . . .
C18 C19 C20 C15 0.0(16) . . . .
C19 C18 C21 C22 -172.0(8) . . . .
C17 C18 C21 C22 8.7(13) . . . .
C18 C21 C22 C23 176.8(7) . . . .
C21 C22 C23 C24 -12.5(12) . . . .
C21 C22 C23 C28 168.2(7) . . . .
C28 C23 C24 C25 1.4(12) . . . .
C22 C23 C24 C25 -178.0(8) . . . .
C23 C24 C25 C26 -0.1(14) . . . .
C24 C25 C26 C27 -1.2(14) . . . .
C25 C26 C27 C28 1.3(12) . . . .
C26 C27 C28 C23 0.1(11) . . . .
C26 C27 C28 S2 180.0(6) . . . .
C24 C23 C28 C27 -1.4(10) . . . .
C22 C23 C28 C27 178.0(7) . . . .
C24 C23 C28 S2 178.8(6) . . . .
C22 C23 C28 S2 -1.9(10) . . . .
O4 S2 C28 C27 -108.6(6) . . . .
O5 S2 C28 C27 128.1(5) . . . .
O6 S2 C28 C27 14.3(6) . . . .
Pr1 S2 C28 C27 69.9(6) 2 . . .
O4 S2 C28 C23 71.3(6) . . . .
O5 S2 C28 C23 -52.0(6) . . . .
O6 S2 C28 C23 -165.8(5) . . . .
Pr1 S2 C28 C23 -110.2(5) 2 . . .
C40 N1 C29 C30 -1.8(13) . . . .
Pr1 N1 C29 C30 176.0(8) . . . .
N1 C29 C30 C31 -0.4(17) . . . .
C29 C30 C31 C32 1.4(17) . . . .
C30 C31 C32 C40 -0.2(15) . . . .
C30 C31 C32 C33 -177.6(10) . . . .
C31 C32 C33 C34 178.8(10) . . . .
C40 C32 C33 C34 1.5(14) . . . .
C32 C33 C34 C35 2.3(16) . . . .
C33 C34 C35 C39 -3.8(14) . . . .
C33 C34 C35 C36 179.0(9) . . . .
C39 C35 C36 C37 3.8(13) . . . .
C34 C35 C36 C37 -179.0(9) . . . .
C35 C36 C37 C38 -3.9(14) . . . .
C39 N2 C38 C37 -0.6(11) . . . .
Pr1 N2 C38 C37 -170.5(6) . . . .
C36 C37 C38 N2 2.4(13) . . . .
C38 N2 C39 C35 0.5(10) . . . .
Pr1 N2 C39 C35 170.4(5) . . . .
C38 N2 C39 C40 179.6(6) . . . .
Pr1 N2 C39 C40 -10.5(8) . . . .
C36 C35 C39 N2 -2.1(11) . . . .
C34 C35 C39 N2 -179.5(7) . . . .
C36 C35 C39 C40 178.9(7) . . . .
C34 C35 C39 C40 1.5(11) . . . .
C29 N1 C40 C32 3.0(11) . . . .
Pr1 N1 C40 C32 -174.8(6) . . . .
C29 N1 C40 C39 -177.7(7) . . . .
Pr1 N1 C40 C39 4.5(8) . . . .
C31 C32 C40 N1 -2.0(12) . . . .
C33 C32 C40 N1 175.5(7) . . . .
C31 C32 C40 C39 178.7(8) . . . .
C33 C32 C40 C39 -3.7(12) . . . .
N2 C39 C40 N1 3.9(10) . . . .
C35 C39 C40 N1 -177.1(7) . . . .
N2 C39 C40 C32 -176.8(7) . . . .
C35 C39 C40 C32 2.2(11) . . . .
Pr1 O7 C41 O8 18.0(10) 3_656 . . .
Pr1 O7 C41 C42 -159.8(4) 3_656 . . .
Pr1 O8 C41 O7 -50.3(15) . . . .
Pr1 O8 C41 C42 127.5(10) . . . .
O7 C41 C42 C47 18.5(10) . . . .
O8 C41 C42 C47 -159.4(7) . . . .
O7 C41 C42 C43 -164.7(7) . . . .
O8 C41 C42 C43 17.4(10) . . . .
C47 C42 C43 C44 -1.6(12) . . . .
C41 C42 C43 C44 -178.5(7) . . . .
C42 C43 C44 C45 0.8(14) . . . .
C43 C44 C45 C46 1.2(13) . . . .
C43 C44 C45 C45 178.5(9) . . . 3
C44 C45 C46 C47 -2.4(12) . . . .
C45 C45 C46 C47 -179.7(9) 3 . . .
C43 C42 C47 C46 0.4(12) . . . .
C41 C42 C47 C46 177.4(7) . . . .
C45 C46 C47 C42 1.7(13) . . . .
