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#$Date: 2025-08-18 17:20:24 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/71/1517144.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_1517144
loop_
_publ_author_name
'Xue-Qin Song'
'Li Wang'
'Meng-Meng Zhao'
'Guo-Quang Cheng'
'Xiao-Run Wang'
'Yun-Qiao Peng'
_publ_section_title
;
 Synthesis, crystal structure and luminescence properties of homodinuclear
 lanthanide complexes with a new tetrapodal thenylsalicylamide ligand
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              156
_journal_page_last               164
_journal_volume                  402
_journal_year                    2013
_chemical_formula_sum            'C112 H120 Gd2 N14 O40 S8'
_chemical_formula_weight         2873.29
_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
_cell_angle_alpha                99.733(2)
_cell_angle_beta                 103.073(2)
_cell_angle_gamma                115.144(3)
_cell_formula_units_Z            1
_cell_length_a                   13.0234(14)
_cell_length_b                   15.1950(15)
_cell_length_c                   18.3246(19)
_cell_measurement_reflns_used    1911
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.38
_cell_measurement_theta_min      2.19
_cell_volume                     3049.6(6)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16833
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         10720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0639
_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)+(0.0845P)²+0.0820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1699
_reflns_number_gt                7584
_reflns_number_total             10720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-402-156-164-2.cif
_cod_data_source_block           3
_cod_original_cell_volume        3049.6(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1517144
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
Gd1 Gd 0.73910(3) 0.29676(3) 0.66079(2) 0.03936(14) Uani 1 1 d .
N1 N 0.5340(5) 0.1158(5) 0.4078(4) 0.0480(16) Uani 1 1 d .
H1 H 0.4715 0.0780 0.3667 0.058 Uiso 1 1 calc R
N2 N 0.7480(5) 0.5753(5) 0.6051(4) 0.0525(17) Uani 1 1 d .
H2 H 0.7222 0.6183 0.6007 0.063 Uiso 1 1 calc R
N3 N -0.0399(5) -0.0635(4) 0.1206(3) 0.0439(15) Uani 1 1 d .
H3 H 0.0329 -0.0146 0.1421 0.053 Uiso 1 1 calc R
N4 N 0.4827(6) 0.2586(5) 0.0380(4) 0.0593(18) Uani 1 1 d .
H4 H 0.4134 0.2053 0.0242 0.071 Uiso 1 1 calc R
N5 N 0.9309(7) 0.3089(7) 0.6010(5) 0.064(2) Uani 1 1 d .
N6 N 0.7526(7) 0.1337(6) 0.7164(5) 0.0608(19) Uani 1 1 d .
N7 N 0.5762(7) 0.2524(6) 0.7512(5) 0.071(2) Uani 1 1 d .
O1 O 0.3380(4) 0.1559(4) 0.3602(3) 0.0411(11) Uani 1 1 d .
O2 O 0.3978(4) 0.3684(3) 0.3279(3) 0.0424(12) Uani 1 1 d .
O3 O 0.1249(4) 0.1294(3) 0.1401(3) 0.0410(12) Uani 1 1 d .
O4 O 0.4174(4) 0.1602(3) 0.1560(3) 0.0408(11) Uani 1 1 d .
O5 O 0.6039(5) 0.2056(4) 0.5333(3) 0.0522(13) Uani 1 1 d .
O6 O 0.7101(5) 0.4245(4) 0.6228(3) 0.0527(14) Uani 1 1 d .
O7 O -0.2231(5) -0.1167(4) 0.0382(4) 0.0667(17) Uani 1 1 d .
O8 O 0.6796(6) 0.3289(5) 0.1005(4) 0.083(2) Uani 1 1 d .
O9 O 0.8419(6) 0.2255(5) 0.5877(4) 0.0730(18) Uani 1 1 d .
O10 O 0.9278(6) 0.3843(5) 0.6374(5) 0.082(2) Uani 1 1 d .
O11 O 1.0147(6) 0.3159(6) 0.5777(5) 0.100(2) Uani 1 1 d .
O12 O 0.8415(5) 0.2237(5) 0.7430(4) 0.0694(17) Uani 1 1 d .
O13 O 0.6652(5) 0.1194(4) 0.6614(4) 0.0696(17) Uani 1 1 d .
O14 O 0.7559(7) 0.0662(5) 0.7419(4) 0.091(2) Uani 1 1 d .
O15 O 0.6855(7) 0.2839(7) 0.7812(5) 0.117(3) Uani 1 1 d .
O16 O 0.5431(6) 0.2531(5) 0.6833(4) 0.0747(18) Uani 1 1 d .
O17 O 0.5130(8) 0.2273(7) 0.7907(5) 0.116(3) Uani 1 1 d .
O18 O 0.8789(8) 0.4439(6) 0.7689(5) 0.114(3) Uani 1 1 d .
H18 H 0.9419 0.4412 0.7772 0.137 Uiso 1 1 d R
O19 O 0.8810(11) 0.5086(11) 0.1772(9) 0.226(7) Uani 1 1 d .
H19 H 0.8214 0.4523 0.1558 0.271 Uiso 1 1 calc R
O20 O 0.8094(16) 0.3700(14) 0.9686(10) 0.241(8) Uani 1 1 d .
H20 H 0.7557 0.3254 0.9293 0.289 Uiso 1 1 calc R
S1 S 0.7758(3) 0.3529(2) 0.44213(17) 0.0843(8) Uani 1 1 d .
S2 S 1.0074(3) 0.7640(2) 0.74423(16) 0.0796(7) Uani 1 1 d .
S3 S -0.26129(19) -0.17731(18) 0.19864(13) 0.0610(6) Uani 1 1 d .
S4 S 0.5473(4) 0.4794(3) 0.1597(2) 0.1156(12) Uani 1 1 d .
C1 C 0.2509(6) 0.1570(5) 0.2965(4) 0.0366(16) Uani 1 1 d .
H1A H 0.2186 0.1993 0.3161 0.044 Uiso 1 1 calc R
H1B H 0.1850 0.0885 0.2691 0.044 Uiso 1 1 calc R
C2 C 0.3167(6) 0.1999(5) 0.2420(4) 0.0328(15) Uani 1 1 d .
C3 C 0.4314(6) 0.3012(5) 0.2870(4) 0.0395(17) Uani 1 1 d .
H3A H 0.4880 0.2907 0.3240 0.047 Uiso 1 1 calc R
H3B H 0.4692 0.3305 0.2508 0.047 Uiso 1 1 calc R
C4 C 0.2374(6) 0.2200(5) 0.1784(4) 0.0375(16) Uani 1 1 d .
H4A H 0.2246 0.2748 0.2021 0.045 Uiso 1 1 calc R
H4B H 0.2770 0.2400 0.1405 0.045 Uiso 1 1 calc R
C5 C 0.3517(6) 0.1226(5) 0.2060(4) 0.0377(16) Uani 1 1 d .
H5A H 0.4005 0.1106 0.2475 0.045 Uiso 1 1 calc R
H5B H 0.2798 0.0583 0.1762 0.045 Uiso 1 1 calc R
C6 C 0.5159(7) 0.1474(6) 0.4731(5) 0.0437(18) Uani 1 1 d .
C7 C 0.3905(6) 0.1080(5) 0.4717(4) 0.0384(16) Uani 1 1 d .
C8 C 0.3016(6) 0.1091(5) 0.4139(4) 0.0409(17) Uani 1 1 d .
C9 C 0.1832(7) 0.0659(6) 0.4138(4) 0.0465(18) Uani 1 1 d .
H9 H 0.1228 0.0650 0.3747 0.056 Uiso 1 1 calc R
C10 C 0.1577(7) 0.0245(6) 0.4735(5) 0.056(2) Uani 1 1 d .
H10 H 0.0792 -0.0042 0.4743 0.067 Uiso 1 1 calc R
C11 C 0.2446(7) 0.0247(6) 0.5308(5) 0.055(2) Uani 1 1 d .
H11 H 0.2256 -0.0038 0.5702 0.065 Uiso 1 1 calc R
C12 C 0.3596(7) 0.0669(6) 0.5303(5) 0.052(2) Uani 1 1 d .
H12 H 0.4191 0.0682 0.5703 0.062 Uiso 1 1 calc R
C13 C 0.6508(7) 0.1397(6) 0.3995(5) 0.0478(19) Uani 1 1 d .
H13A H 0.6412 0.0829 0.3600 0.057 Uiso 1 1 calc R
H13B H 0.7046 0.1463 0.4489 0.057 Uiso 1 1 calc R
C14 C 0.7091(6) 0.2356(6) 0.3771(5) 0.0456(18) Uani 1 1 d .
C15 C 0.7251(7) 0.2435(7) 0.3054(5) 0.055(2) Uani 1 1 d .
H15 H 0.6950 0.1876 0.2615 0.066 Uiso 1 1 calc R
C16 C 0.7904(9) 0.3431(9) 0.3065(7) 0.076(3) Uani 1 1 d .
H16 H 0.8091 0.3614 0.2634 0.091 Uiso 1 1 calc R
C17 C 0.8238(9) 0.4101(8) 0.3755(7) 0.080(3) Uani 1 1 d .
H17 H 0.8684 0.4803 0.3862 0.096 Uiso 1 1 calc R
C18 C 0.6747(7) 0.4874(5) 0.6118(4) 0.0410(17) Uani 1 1 d .
C19 C 0.5485(6) 0.4627(5) 0.6038(4) 0.0414(17) Uani 1 1 d .
C20 C 0.5125(6) 0.5323(5) 0.6332(4) 0.0389(16) Uani 1 1 d .
C21 C 0.3944(6) 0.5001(5) 0.6261(4) 0.0458(18) Uani 1 1 d .
H21 H 0.3714 0.5467 0.6460 0.055 Uiso 1 1 calc R
C22 C 0.3082(7) 0.3982(6) 0.5892(5) 0.053(2) Uani 1 1 d .
H22 H 0.2280 0.3763 0.5846 0.064 Uiso 1 1 calc R
C23 C 0.3430(7) 0.3305(6) 0.5597(5) 0.060(2) Uani 1 1 d .
H23 H 0.2862 0.2624 0.5343 0.071 Uiso 1 1 calc R
C24 C 0.4604(7) 0.3626(6) 0.5676(5) 0.052(2) Uani 1 1 d .
H24 H 0.4823 0.3152 0.5478 0.062 Uiso 1 1 calc R
C25 C 0.8725(7) 0.6054(6) 0.6046(6) 0.061(2) Uani 1 1 d .
H25A H 0.9025 0.5664 0.6308 0.073 Uiso 1 1 calc R
H25B H 0.8711 0.5894 0.5508 0.073 Uiso 1 1 calc R
C26 C 0.9547(7) 0.7159(6) 0.6448(5) 0.052(2) Uani 1 1 d .
C27 C 0.9973(7) 0.7933(6) 0.6081(5) 0.0483(19) Uani 1 1 d .
H27 H 0.9797 0.7838 0.5544 0.058 Uiso 1 1 calc R
C28 C 1.0721(8) 0.8886(7) 0.6690(6) 0.070(3) Uani 1 1 d .
H28 H 1.1103 0.9499 0.6583 0.083 Uiso 1 1 calc R
C29 C 1.0831(8) 0.8834(7) 0.7412(6) 0.071(3) Uani 1 1 d .
H29 H 1.1280 0.9400 0.7857 0.086 Uiso 1 1 calc R
C30 C -0.1175(6) -0.0494(6) 0.0697(4) 0.0427(18) Uani 1 1 d .
C31 C -0.0752(6) 0.0491(5) 0.0510(4) 0.0363(16) Uani 1 1 d .
C32 C 0.0395(6) 0.1346(5) 0.0844(4) 0.0377(16) Uani 1 1 d .
C33 C 0.0648(7) 0.2227(5) 0.0631(4) 0.0448(18) Uani 1 1 d .
H33 H 0.1409 0.2794 0.0859 0.054 Uiso 1 1 calc R
C34 C -0.0262(7) 0.2255(6) 0.0064(4) 0.0494(19) Uani 1 1 d .
H34 H -0.0096 0.2846 -0.0081 0.059 Uiso 1 1 calc R
C35 C -0.1380(7) 0.1430(6) -0.0276(4) 0.0499(19) Uani 1 1 d .
H35 H -0.1976 0.1454 -0.0649 0.060 Uiso 1 1 calc R
C36 C -0.1609(7) 0.0571(6) -0.0061(4) 0.0467(19) Uani 1 1 d .
H36 H -0.2371 0.0007 -0.0302 0.056 Uiso 1 1 calc R
C37 C -0.0716(7) -0.1581(6) 0.1422(5) 0.0503(19) Uani 1 1 d .
H37A H -0.0002 -0.1657 0.1569 0.060 Uiso 1 1 calc R
H37B H -0.1300 -0.2150 0.0963 0.060 Uiso 1 1 calc R
C38 C -0.1217(7) -0.1640(5) 0.2071(5) 0.0464(18) Uani 1 1 d .
C39 C -0.0682(8) -0.1649(6) 0.2807(5) 0.055(2) Uani 1 1 d .
H39 H 0.0088 -0.1575 0.2974 0.066 Uiso 1 1 calc R
C40 C -0.1411(8) -0.1783(6) 0.3278(5) 0.064(2) Uani 1 1 d .
H40 H -0.1188 -0.1821 0.3786 0.077 Uiso 1 1 calc R
C41 C -0.2470(8) -0.1849(6) 0.2912(5) 0.064(2) Uani 1 1 d .
H41 H -0.3059 -0.1928 0.3142 0.077 Uiso 1 1 calc R
C42 C 0.5778(8) 0.2556(6) 0.0799(5) 0.055(2) Uani 1 1 d .
C43 C 0.5603(7) 0.1601(6) 0.0983(4) 0.0459(18) Uani 1 1 d .
C44 C 0.4792(6) 0.1115(6) 0.1344(4) 0.0429(18) Uani 1 1 d .
C45 C 0.4644(7) 0.0212(6) 0.1498(4) 0.0470(18) Uani 1 1 d .
H45 H 0.4086 -0.0111 0.1733 0.056 Uiso 1 1 calc R
C46 C 0.5348(8) -0.0199(6) 0.1293(5) 0.056(2) Uani 1 1 d .
H46 H 0.5255 -0.0808 0.1385 0.067 Uiso 1 1 calc R
C47 C 0.6189(8) 0.0296(7) 0.0953(5) 0.064(2) Uani 1 1 d .
H47 H 0.6662 0.0023 0.0818 0.077 Uiso 1 1 calc R
C48 C 0.6318(7) 0.1184(6) 0.0817(5) 0.055(2) Uani 1 1 d .
H48 H 0.6905 0.1523 0.0606 0.066 Uiso 1 1 calc R
C49 C 0.4883(9) 0.3459(7) 0.0143(5) 0.069(3) Uani 1 1 d .
H49A H 0.4337 0.3226 -0.0390 0.082 Uiso 1 1 calc R
H49B H 0.5691 0.3876 0.0144 0.082 Uiso 1 1 calc R
C50 C 0.4557(8) 0.4113(7) 0.0676(6) 0.064(2) Uani 1 1 d .
C51 C 0.3501(8) 0.4232(6) 0.0446(6) 0.064(2) Uani 1 1 d .
H51 H 0.2895 0.3942 -0.0040 0.077 Uiso 1 1 calc R
C52 C 0.3603(12) 0.4894(9) 0.1134(9) 0.104(4) Uani 1 1 d .
H52 H 0.3001 0.5067 0.1141 0.125 Uiso 1 1 calc R
C53 C 0.4553(13) 0.5259(9) 0.1759(8) 0.103(4) Uani 1 1 d .
H53 H 0.4700 0.5714 0.2228 0.124 Uiso 1 1 calc R
C54 C 0.9014(13) 0.5379(10) 0.8083(8) 0.131(5) Uani 1 1 d .
H54A H 0.9304 0.5487 0.8638 0.196 Uiso 1 1 calc R
H54B H 0.8286 0.5426 0.7949 0.196 Uiso 1 1 calc R
H54C H 0.9610 0.5888 0.7939 0.196 Uiso 1 1 calc R
C55 C 0.8538(15) 0.5833(13) 0.1590(13) 0.183(9) Uani 1 1 d .
H55A H 0.8176 0.6018 0.1947 0.275 Uiso 1 1 calc R
H55B H 0.7988 0.5572 0.1062 0.275 Uiso 1 1 calc R
H55C H 0.9263 0.6422 0.1635 0.275 Uiso 1 1 calc R
C56 C 0.8873(17) 0.4502(17) 0.9465(15) 0.222(12) Uani 1 1 d .
H56A H 0.9467 0.4349 0.9338 0.332 Uiso 1 1 calc R
H56B H 0.9265 0.5123 0.9892 0.332 Uiso 1 1 calc R
H56C H 0.8418 0.4582 0.9014 0.332 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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 Gd1 O5 79.76(18) . .
O6 Gd1 O18 77.4(2) . .
O5 Gd1 O18 156.5(2) . .
O6 Gd1 O10 81.9(2) . .
O5 Gd1 O10 102.0(2) . .
O18 Gd1 O10 69.4(3) . .
O6 Gd1 O13 151.6(2) . .
O5 Gd1 O13 77.3(2) . .
O18 Gd1 O13 126.1(2) . .
O10 Gd1 O13 119.2(2) . .
O6 Gd1 O15 108.1(3) . .
O5 Gd1 O15 124.4(2) . .
O18 Gd1 O15 68.9(3) . .
O10 Gd1 O15 133.4(3) . .
O13 Gd1 O15 72.4(3) . .
O6 Gd1 O12 156.2(2) . .
O5 Gd1 O12 122.92(19) . .
O18 Gd1 O12 79.2(2) . .
O10 Gd1 O12 85.9(2) . .
O13 Gd1 O12 51.3(2) . .
O15 Gd1 O12 66.8(3) . .
O6 Gd1 O16 82.0(2) . .
O5 Gd1 O16 79.1(2) . .
O18 Gd1 O16 103.0(3) . .
O10 Gd1 O16 163.4(2) . .
O13 Gd1 O16 77.4(2) . .
O15 Gd1 O16 49.6(2) . .
O12 Gd1 O16 107.6(2) . .
O6 Gd1 O9 115.9(2) . .
O5 Gd1 O9 73.3(2) . .
O18 Gd1 O9 112.2(3) . .
O10 Gd1 O9 50.3(2) . .
O13 Gd1 O9 73.0(2) . .
O15 Gd1 O9 135.2(3) . .
O12 Gd1 O9 69.5(2) . .
O16 Gd1 O9 143.1(2) . .
C6 N1 C13 125.6(6) . .
C6 N1 H1 117.2 . .
C13 N1 H1 117.2 . .
C18 N2 C25 124.6(6) . .
C18 N2 H2 117.7 . .
C25 N2 H2 117.7 . .
C30 N3 C37 123.5(6) . .
C30 N3 H3 118.2 . .
C37 N3 H3 118.2 . .
C42 N4 C49 123.9(7) . .
C42 N4 H4 118.1 . .
C49 N4 H4 118.1 . .
O11 N5 O9 121.5(9) . .
O11 N5 O10 123.0(9) . .
O9 N5 O10 115.4(8) . .
O14 N6 O13 122.7(8) . .
O14 N6 O12 121.1(8) . .
O13 N6 O12 116.1(7) . .
O17 N7 O16 125.7(9) . .
O17 N7 O15 118.5(10) . .
O16 N7 O15 115.7(9) . .
C8 O1 C1 119.9(5) . .
C20 O2 C3 116.8(5) 2_666 .
C32 O3 C4 117.2(5) . .
C44 O4 C5 116.3(5) . .
C6 O5 Gd1 167.1(5) . .
C18 O6 Gd1 164.6(5) . .
N5 O9 Gd1 95.1(5) . .
N5 O10 Gd1 99.1(5) . .
N6 O12 Gd1 94.8(4) . .
N6 O13 Gd1 97.5(4) . .
N7 O15 Gd1 97.4(6) . .
N7 O16 Gd1 96.5(5) . .
C54 O18 Gd1 143.4(8) . .
C54 O18 H18 109.8 . .
Gd1 O18 H18 104.3 . .
C55 O19 H19 109.5 . .
C56 O20 H20 109.5 . .
C14 S1 C17 92.1(5) . .
C29 S2 C26 92.4(5) . .
C41 S3 C38 92.1(4) . .
C50 S4 C53 91.9(6) . .
O1 C1 C2 106.4(5) . .
O1 C1 H1A 110.4 . .
C2 C1 H1A 110.4 . .
O1 C1 H1B 110.4 . .
C2 C1 H1B 110.4 . .
H1A C1 H1B 108.6 . .
C1 C2 C3 111.1(6) . .
C1 C2 C5 107.3(5) . .
C3 C2 C5 108.6(5) . .
C1 C2 C4 110.8(5) . .
C3 C2 C4 107.5(5) . .
C5 C2 C4 111.5(5) . .
O2 C3 C2 107.6(5) . .
O2 C3 H3A 110.2 . .
C2 C3 H3A 110.2 . .
O2 C3 H3B 110.2 . .
C2 C3 H3B 110.2 . .
H3A C3 H3B 108.5 . .
O3 C4 C2 109.0(5) . .
O3 C4 H4A 109.9 . .
C2 C4 H4A 109.9 . .
O3 C4 H4B 109.9 . .
C2 C4 H4B 109.9 . .
H4A C4 H4B 108.3 . .
O4 C5 C2 110.0(5) . .
O4 C5 H5A 109.7 . .
C2 C5 H5A 109.7 . .
O4 C5 H5B 109.7 . .
C2 C5 H5B 109.7 . .
H5A C5 H5B 108.2 . .
O5 C6 N1 119.5(7) . .
O5 C6 C7 122.8(7) . .
N1 C6 C7 117.7(7) . .
C12 C7 C8 118.5(7) . .
C12 C7 C6 118.4(7) . .
C8 C7 C6 123.1(6) . .
O1 C8 C7 116.3(6) . .
O1 C8 C9 123.5(7) . .
C7 C8 C9 120.2(7) . .
C10 C9 C8 118.4(7) . .
C10 C9 H9 120.8 . .
C8 C9 H9 120.8 . .
C11 C10 C9 121.5(8) . .
C11 C10 H10 119.2 . .
C9 C10 H10 119.2 . .
C10 C11 C12 119.6(8) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C11 C12 C7 121.7(8) . .
C11 C12 H12 119.1 . .
C7 C12 H12 119.1 . .
N1 C13 C14 114.6(6) . .
N1 C13 H13A 108.6 . .
C14 C13 H13A 108.6 . .
N1 C13 H13B 108.6 . .
C14 C13 H13B 108.6 . .
H13A C13 H13B 107.6 . .
C15 C14 C13 127.7(7) . .
C15 C14 S1 109.9(6) . .
C13 C14 S1 122.3(6) . .
C16 C15 C14 112.8(8) . .
C16 C15 H15 123.6 . .
C14 C15 H15 123.6 . .
C17 C16 C15 113.0(10) . .
C17 C16 H16 123.5 . .
C15 C16 H16 123.5 . .
C16 C17 S1 112.2(8) . .
C16 C17 H17 123.9 . .
S1 C17 H17 123.9 . .
O6 C18 N2 120.2(7) . .
O6 C18 C19 120.5(6) . .
N2 C18 C19 119.2(6) . .
C24 C19 C20 117.3(7) . .
C24 C19 C18 117.5(6) . .
C20 C19 C18 125.2(6) . .
C21 C20 O2 122.8(6) . 2_666
C21 C20 C19 120.3(6) . .
O2 C20 C19 116.8(6) 2_666 .
C20 C21 C22 120.5(7) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C23 C22 C21 119.2(7) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C24 C23 C22 120.1(7) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C19 122.6(7) . .
C23 C24 H24 118.7 . .
C19 C24 H24 118.7 . .
C26 C25 N2 111.5(6) . .
C26 C25 H25A 109.3 . .
N2 C25 H25A 109.3 . .
C26 C25 H25B 109.3 . .
N2 C25 H25B 109.3 . .
H25A C25 H25B 108.0 . .
C27 C26 C25 126.6(8) . .
C27 C26 S2 112.0(6) . .
C25 C26 S2 121.5(7) . .
C26 C27 C28 107.6(8) . .
C26 C27 H27 126.2 . .
C28 C27 H27 126.2 . .
C29 C28 C27 115.4(9) . .
C29 C28 H28 122.3 . .
C27 C28 H28 122.3 . .
C28 C29 S2 112.7(8) . .
C28 C29 H29 123.7 . .
S2 C29 H29 123.7 . .
O7 C30 N3 120.6(7) . .
O7 C30 C31 120.3(7) . .
N3 C30 C31 119.1(6) . .
C32 C31 C36 116.7(6) . .
C32 C31 C30 127.2(6) . .
C36 C31 C30 116.1(6) . .
O3 C32 C33 121.0(6) . .
O3 C32 C31 118.2(6) . .
C33 C32 C31 120.8(6) . .
C32 C33 C34 119.2(7) . .
C32 C33 H33 120.4 . .
C34 C33 H33 120.4 . .
C35 C34 C33 121.0(7) . .
C35 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
C36 C35 C34 118.9(7) . .
C36 C35 H35 120.6 . .
C34 C35 H35 120.6 . .
C35 C36 C31 123.3(7) . .
C35 C36 H36 118.3 . .
C31 C36 H36 118.3 . .
N3 C37 C38 115.1(6) . .
N3 C37 H37A 108.5 . .
C38 C37 H37A 108.5 . .
N3 C37 H37B 108.5 . .
C38 C37 H37B 108.5 . .
H37A C37 H37B 107.5 . .
C39 C38 C37 126.4(7) . .
C39 C38 S3 109.8(6) . .
C37 C38 S3 123.6(6) . .
C38 C39 C40 113.3(8) . .
C38 C39 H39 123.3 . .
C40 C39 H39 123.3 . .
C41 C40 C39 112.2(8) . .
C41 C40 H40 123.9 . .
C39 C40 H40 123.9 . .
C40 C41 S3 112.5(7) . .
C40 C41 H41 123.8 . .
S3 C41 H41 123.8 . .
O8 C42 N4 121.1(8) . .
O8 C42 C43 120.3(8) . .
N4 C42 C43 118.5(7) . .
C44 C43 C48 117.5(7) . .
C44 C43 C42 123.6(7) . .
C48 C43 C42 118.9(7) . .
O4 C44 C43 115.6(6) . .
O4 C44 C45 122.6(7) . .
C43 C44 C45 121.8(7) . .
C44 C45 C46 118.6(8) . .
C44 C45 H45 120.7 . .
C46 C45 H45 120.7 . .
C47 C46 C45 120.2(8) . .
C47 C46 H46 119.9 . .
C45 C46 H46 119.9 . .
C48 C47 C46 119.6(8) . .
C48 C47 H47 120.2 . .
C46 C47 H47 120.2 . .
C47 C48 C43 122.2(8) . .
C47 C48 H48 118.9 . .
C43 C48 H48 118.9 . .
N4 C49 C50 113.1(7) . .
N4 C49 H49A 109.0 . .
C50 C49 H49A 109.0 . .
N4 C49 H49B 109.0 . .
C50 C49 H49B 109.0 . .
H49A C49 H49B 107.8 . .
C51 C50 C49 125.2(9) . .
C51 C50 S4 114.2(8) . .
C49 C50 S4 120.5(7) . .
C52 C51 C50 103.7(9) . .
C52 C51 H51 128.1 . .
C50 C51 H51 128.1 . .
C53 C52 C51 119.4(12) . .
C53 C52 H52 120.3 . .
C51 C52 H52 120.3 . .
C52 C53 S4 110.6(11) . .
C52 C53 H53 124.7 . .
S4 C53 H53 124.7 . .
O18 C54 H54A 109.5 . .
O18 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
O18 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O19 C55 H55A 109.5 . .
O19 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
O19 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O20 C56 H56A 109.5 . .
O20 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
O20 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O6 2.315(5) .
Gd1 O5 2.334(5) .
Gd1 O18 2.377(7) .
Gd1 O10 2.425(6) .
Gd1 O13 2.450(6) .
Gd1 O15 2.474(8) .
Gd1 O12 2.490(5) .
Gd1 O16 2.501(6) .
Gd1 O9 2.513(6) .
N1 C6 1.321(9) .
N1 C13 1.458(9) .
N1 H1 0.8600 .
N2 C18 1.318(9) .
N2 C25 1.488(10) .
N2 H2 0.8600 .
N3 C30 1.328(9) .
N3 C37 1.467(9) .
N3 H3 0.8600 .
N4 C42 1.325(10) .
N4 C49 1.443(10) .
N4 H4 0.8600 .
N5 O11 1.229(9) .
N5 O9 1.236(9) .
N5 O10 1.248(9) .
N6 O14 1.210(8) .
N6 O13 1.248(8) .
N6 O12 1.273(8) .
N7 O17 1.201(10) .
N7 O16 1.225(10) .
N7 O15 1.239(10) .
O1 C8 1.363(8) .
O1 C1 1.441(7) .
O2 C20 1.383(8) 2_666
O2 C3 1.437(8) .
O3 C32 1.369(8) .
O3 C4 1.424(7) .
O4 C44 1.380(8) .
O4 C5 1.419(8) .
O5 C6 1.245(8) .
O6 C18 1.250(8) .
O7 C30 1.232(8) .
O8 C42 1.231(9) .
O18 C54 1.359(13) .
O18 H18 0.8198 .
O19 C55 1.393(17) .
O19 H19 0.8200 .
O20 C56 1.41(2) .
O20 H20 0.8200 .
S1 C14 1.688(8) .
S1 C17 1.696(11) .
S2 C29 1.675(10) .
S2 C26 1.698(9) .
S3 C41 1.694(9) .
S3 C38 1.709(8) .
S4 C50 1.672(10) .
S4 C53 1.684(13) .
C1 C2 1.512(9) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.530(9) .
C2 C5 1.535(9) .
C2 C4 1.536(9) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.475(10) .
C7 C12 1.381(10) .
C7 C8 1.389(10) .
C8 C9 1.396(10) .
C9 C10 1.386(11) .
C9 H9 0.9300 .
C10 C11 1.356(11) .
C10 H10 0.9300 .
C11 C12 1.359(11) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.508(10) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.392(11) .
C15 C16 1.379(12) .
C15 H15 0.9300 .
C16 C17 1.329(14) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.486(10) .
C19 C24 1.379(10) .
C19 C20 1.404(10) .
C20 C21 1.368(10) .
C20 O2 1.383(8) 2_666
C21 C22 1.393(10) .
C21 H21 0.9300 .
C22 C23 1.370(11) .
C22 H22 0.9300 .
C23 C24 1.355(11) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.485(11) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.423(11) .
C27 C28 1.433(12) .
C27 H27 0.9300 .
C28 C29 1.318(13) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C31 1.490(10) .
C31 C32 1.401(9) .
C31 C36 1.408(10) .
C32 C33 1.383(10) .
C33 C34 1.410(10) .
C33 H33 0.9300 .
C34 C35 1.361(10) .
C34 H34 0.9300 .
C35 C36 1.358(11) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.478(11) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.377(11) .
C39 C40 1.398(12) .
C39 H39 0.9300 .
C40 C41 1.342(12) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 C43 1.480(11) .
C43 C44 1.383(10) .
C43 C48 1.388(11) .
C44 C45 1.390(10) .
C45 C46 1.390(11) .
C45 H45 0.9300 .
C46 C47 1.387(12) .
C46 H46 0.9300 .
C47 C48 1.359(12) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C50 1.529(13) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.442(12) .
C51 C52 1.413(16) .
C51 H51 0.9300 .
C52 C53 1.308(15) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
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 Gd1 O5 C6 -111(2) . .
O18 Gd1 O5 C6 -125(2) . .
O10 Gd1 O5 C6 169(2) . .
O13 Gd1 O5 C6 52(2) . .
O15 Gd1 O5 C6 -6(2) . .
O12 Gd1 O5 C6 76(2) . .
O16 Gd1 O5 C6 -28(2) . .
O9 Gd1 O5 C6 128(2) . .
O5 Gd1 O6 C18 97.0(19) . .
O18 Gd1 O6 C18 -88.6(19) . .
O10 Gd1 O6 C18 -159.2(19) . .
O13 Gd1 O6 C18 60(2) . .
O15 Gd1 O6 C18 -26.1(19) . .
O12 Gd1 O6 C18 -99.3(19) . .
O16 Gd1 O6 C18 16.7(19) . .
O9 Gd1 O6 C18 162.6(19) . .
O11 N5 O9 Gd1 178.5(8) . .
O10 N5 O9 Gd1 -3.3(8) . .
O6 Gd1 O9 N5 54.7(6) . .
O5 Gd1 O9 N5 124.1(5) . .
O18 Gd1 O9 N5 -31.7(6) . .
O10 Gd1 O9 N5 2.0(5) . .
O13 Gd1 O9 N5 -154.4(6) . .
O15 Gd1 O9 N5 -113.6(5) . .
O12 Gd1 O9 N5 -100.1(5) . .
O16 Gd1 O9 N5 167.5(5) . .
O11 N5 O10 Gd1 -178.3(8) . .
O9 N5 O10 Gd1 3.5(8) . .
O6 Gd1 O10 N5 -135.8(6) . .
O5 Gd1 O10 N5 -58.1(6) . .
O18 Gd1 O10 N5 144.7(6) . .
O13 Gd1 O10 N5 23.9(6) . .
O15 Gd1 O10 N5 116.9(6) . .
O12 Gd1 O10 N5 64.7(5) . .
O16 Gd1 O10 N5 -150.2(7) . .
O9 Gd1 O10 N5 -2.0(5) . .
O14 N6 O12 Gd1 -176.8(7) . .
O13 N6 O12 Gd1 5.6(8) . .
O6 Gd1 O12 N6 164.4(5) . .
O5 Gd1 O12 N6 -34.8(6) . .
O18 Gd1 O12 N6 153.8(5) . .
O10 Gd1 O12 N6 -136.4(5) . .
O13 Gd1 O12 N6 -3.3(4) . .
O15 Gd1 O12 N6 82.2(5) . .
O16 Gd1 O12 N6 53.5(5) . .
O9 Gd1 O12 N6 -87.5(5) . .
O14 N6 O13 Gd1 176.7(7) . .
O12 N6 O13 Gd1 -5.8(8) . .
O6 Gd1 O13 N6 -166.2(5) . .
O5 Gd1 O13 N6 156.7(5) . .
O18 Gd1 O13 N6 -24.9(6) . .
O10 Gd1 O13 N6 59.9(6) . .
O15 Gd1 O13 N6 -70.6(5) . .
O12 Gd1 O13 N6 3.4(5) . .
O16 Gd1 O13 N6 -121.8(5) . .
O9 Gd1 O13 N6 80.5(5) . .
O17 N7 O15 Gd1 173.6(8) . .
O16 N7 O15 Gd1 -8.8(9) . .
O6 Gd1 O15 N7 67.0(7) . .
O5 Gd1 O15 N7 -22.8(8) . .
O18 Gd1 O15 N7 135.2(7) . .
O10 Gd1 O15 N7 163.1(5) . .
O13 Gd1 O15 N7 -83.1(6) . .
O12 Gd1 O15 N7 -137.9(7) . .
O16 Gd1 O15 N7 5.1(5) . .
O9 Gd1 O15 N7 -124.1(6) . .
O17 N7 O16 Gd1 -173.9(9) . .
O15 N7 O16 Gd1 8.7(9) . .
O6 Gd1 O16 N7 -127.3(6) . .
O5 Gd1 O16 N7 151.7(6) . .
O18 Gd1 O16 N7 -52.2(6) . .
O10 Gd1 O16 N7 -112.8(9) . .
O13 Gd1 O16 N7 72.4(6) . .
O15 Gd1 O16 N7 -5.1(6) . .
O12 Gd1 O16 N7 30.4(6) . .
O9 Gd1 O16 N7 109.5(6) . .
O6 Gd1 O18 C54 26.6(15) . .
O5 Gd1 O18 C54 40.5(19) . .
O10 Gd1 O18 C54 112.6(15) . .
O13 Gd1 O18 C54 -135.7(14) . .
O15 Gd1 O18 C54 -88.7(15) . .
O12 Gd1 O18 C54 -157.8(15) . .
O16 Gd1 O18 C54 -52.0(15) . .
O9 Gd1 O18 C54 139.7(15) . .
C8 O1 C1 C2 -171.8(5) . .
O1 C1 C2 C3 -51.9(7) . .
O1 C1 C2 C5 66.7(6) . .
O1 C1 C2 C4 -171.3(5) . .
C20 O2 C3 C2 -174.4(5) 2_666 .
C1 C2 C3 O2 -55.4(7) . .
C5 C2 C3 O2 -173.1(5) . .
C4 C2 C3 O2 66.1(7) . .
C32 O3 C4 C2 176.3(6) . .
C1 C2 C4 O3 -53.1(7) . .
C3 C2 C4 O3 -174.7(5) . .
C5 C2 C4 O3 66.4(7) . .
C44 O4 C5 C2 165.0(5) . .
C1 C2 C5 O4 -178.2(5) . .
C3 C2 C5 O4 -58.0(7) . .
C4 C2 C5 O4 60.3(7) . .
Gd1 O5 C6 N1 -150.0(18) . .
Gd1 O5 C6 C7 28(3) . .
C13 N1 C6 O5 2.9(11) . .
C13 N1 C6 C7 -174.8(6) . .
O5 C6 C7 C12 -48.3(10) . .
N1 C6 C7 C12 129.3(8) . .
O5 C6 C7 C8 132.5(8) . .
N1 C6 C7 C8 -49.9(10) . .
C1 O1 C8 C7 177.6(6) . .
C1 O1 C8 C9 -3.8(10) . .
C12 C7 C8 O1 176.2(6) . .
C6 C7 C8 O1 -4.6(10) . .
C12 C7 C8 C9 -2.4(10) . .
C6 C7 C8 C9 176.7(7) . .
O1 C8 C9 C10 -177.1(7) . .
C7 C8 C9 C10 1.4(11) . .
C8 C9 C10 C11 -0.4(12) . .
C9 C10 C11 C12 0.3(12) . .
C10 C11 C12 C7 -1.4(12) . .
C8 C7 C12 C11 2.4(11) . .
C6 C7 C12 C11 -176.8(7) . .
C6 N1 C13 C14 -89.5(9) . .
N1 C13 C14 C15 -109.0(9) . .
N1 C13 C14 S1 76.1(8) . .
C17 S1 C14 C15 -0.3(6) . .
C17 S1 C14 C13 175.5(6) . .
C13 C14 C15 C16 -175.2(7) . .
S1 C14 C15 C16 0.3(9) . .
C14 C15 C16 C17 -0.1(12) . .
C15 C16 C17 S1 -0.1(12) . .
C14 S1 C17 C16 0.2(8) . .
Gd1 O6 C18 N2 149.6(15) . .
Gd1 O6 C18 C19 -32(2) . .
C25 N2 C18 O6 3.9(12) . .
C25 N2 C18 C19 -174.1(7) . .
O6 C18 C19 C24 -34.0(11) . .
N2 C18 C19 C24 144.0(8) . .
O6 C18 C19 C20 143.0(7) . .
N2 C18 C19 C20 -39.0(11) . .
C24 C19 C20 C21 0.5(11) . .
C18 C19 C20 C21 -176.5(7) . .
C24 C19 C20 O2 177.5(7) . 2_666
C18 C19 C20 O2 0.5(11) . 2_666
O2 C20 C21 C22 -177.2(7) 2_666 .
C19 C20 C21 C22 -0.4(12) . .
C20 C21 C22 C23 -0.3(12) . .
C21 C22 C23 C24 0.9(13) . .
C22 C23 C24 C19 -0.9(14) . .
C20 C19 C24 C23 0.1(12) . .
C18 C19 C24 C23 177.3(8) . .
C18 N2 C25 C26 -144.3(8) . .
N2 C25 C26 C27 -103.3(9) . .
N2 C25 C26 S2 75.7(9) . .
C29 S2 C26 C27 0.7(6) . .
C29 S2 C26 C25 -178.4(7) . .
C25 C26 C27 C28 178.8(8) . .
S2 C26 C27 C28 -0.2(8) . .
C26 C27 C28 C29 -0.6(11) . .
C27 C28 C29 S2 1.1(11) . .
C26 S2 C29 C28 -1.0(8) . .
C37 N3 C30 O7 1.0(11) . .
C37 N3 C30 C31 -178.9(6) . .
O7 C30 C31 C32 176.5(7) . .
N3 C30 C31 C32 -3.6(11) . .
O7 C30 C31 C36 -2.6(10) . .
N3 C30 C31 C36 177.3(6) . .
C4 O3 C32 C33 3.9(9) . .
C4 O3 C32 C31 -174.5(6) . .
C36 C31 C32 O3 179.9(6) . .
C30 C31 C32 O3 0.8(11) . .
C36 C31 C32 C33 1.5(10) . .
C30 C31 C32 C33 -177.6(7) . .
O3 C32 C33 C34 -179.0(6) . .
C31 C32 C33 C34 -0.6(11) . .
C32 C33 C34 C35 -0.1(12) . .
C33 C34 C35 C36 -0.1(12) . .
C34 C35 C36 C31 1.1(12) . .
C32 C31 C36 C35 -1.8(11) . .
C30 C31 C36 C35 177.5(7) . .
C30 N3 C37 C38 -86.6(9) . .
N3 C37 C38 C39 -112.9(9) . .
N3 C37 C38 S3 70.6(8) . .
C41 S3 C38 C39 -0.5(6) . .
C41 S3 C38 C37 176.5(7) . .
C37 C38 C39 C40 -175.8(7) . .
S3 C38 C39 C40 1.1(9) . .
C38 C39 C40 C41 -1.4(11) . .
C39 C40 C41 S3 1.0(10) . .
C38 S3 C41 C40 -0.3(7) . .
C49 N4 C42 O8 -1.1(13) . .
C49 N4 C42 C43 -178.1(8) . .
O8 C42 C43 C44 128.7(9) . .
N4 C42 C43 C44 -54.2(11) . .
O8 C42 C43 C48 -48.6(12) . .
N4 C42 C43 C48 128.5(8) . .
C5 O4 C44 C43 -168.3(6) . .
C5 O4 C44 C45 9.8(10) . .
C48 C43 C44 O4 174.6(6) . .
C42 C43 C44 O4 -2.7(11) . .
C48 C43 C44 C45 -3.5(11) . .
C42 C43 C44 C45 179.2(7) . .
O4 C44 C45 C46 -176.9(7) . .
C43 C44 C45 C46 1.1(11) . .
C44 C45 C46 C47 0.9(12) . .
C45 C46 C47 C48 -0.3(13) . .
C46 C47 C48 C43 -2.3(13) . .
C44 C43 C48 C47 4.1(12) . .
C42 C43 C48 C47 -178.4(8) . .
C42 N4 C49 C50 -98.6(10) . .
N4 C49 C50 C51 -112.6(9) . .
N4 C49 C50 S4 69.4(10) . .
C53 S4 C50 C51 1.1(7) . .
C53 S4 C50 C49 179.3(8) . .
C49 C50 C51 C52 179.7(9) . .
S4 C50 C51 C52 -2.2(9) . .
C50 C51 C52 C53 2.7(14) . .
C51 C52 C53 S4 -2.1(15) . .
C50 S4 C53 C52 0.4(10) . .
loop_
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1 PubChem 139043894
