#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:34:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180145 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/42/7104298.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_7104298
loop_
_publ_author_name
'Liao, Wuping'
'Li, Yanling'
'Wang, Xiaofei'
'Bi, Yanfeng'
'Su, Zhongmin'
'Zhang, Hongjie'
_publ_section_title
;
 Macroscopic single-crystal tubes assembled with porous supramolecular
 architecture of water-soluble calixarene and phenanthroline.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1861
_journal_page_last               1863
_journal_paper_doi               10.1039/b821065a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'H5 Gd [C24H8O24S8] [C12H8N2]4 [H2O]9.08'
_chemical_formula_sum            'C72 H63.16 Gd N8 O33.08 S8'
_chemical_formula_weight         1983.48
_chemical_name_common            'H5 Gd (C24H8O24S8) (C12H8N2)4 (H2O)9.08'
_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
_cell_angle_alpha                112.5980(10)
_cell_angle_beta                 92.7530(10)
_cell_angle_gamma                97.7220(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3385(8)
_cell_length_b                   18.1828(10)
_cell_length_c                   19.2533(11)
_cell_measurement_reflns_used    7983
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.27
_cell_volume                     4564.9(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker AXS Apex CCD diffractometer'
_diffrn_measurement_method       'ω scan'
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33441
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.9338
_exptl_absorpt_correction_T_min  0.7208
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.773
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         17622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0805
_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)+(0.1408P)²+32.8513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2448
_reflns_number_gt                14286
_reflns_number_total             17622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821065a.txt
_cod_data_source_block           1
_cod_database_code               7104298
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.03242(2) 0.75770(2) 0.020473(19) 0.01944(13) Uani 1 1 d . . .
S1 S 0.08536(13) 1.01248(11) 0.09128(11) 0.0222(4) Uani 1 1 d . . .
S2 S -0.22246(13) 0.83338(11) 0.14609(11) 0.0232(4) Uani 1 1 d . . .
S3 S 0.00421(14) 0.59932(11) 0.12262(11) 0.0260(4) Uani 1 1 d . . .
S4 S 0.32087(13) 0.81817(11) 0.15561(10) 0.0218(4) Uani 1 1 d . . .
S5 S 0.33916(17) 1.13357(13) 0.33803(12) 0.0380(5) Uani 1 1 d . . .
S6 S -0.20602(14) 1.15475(12) 0.22637(11) 0.0273(4) Uani 1 1 d . . .
S7 S -0.15932(18) 0.7370(2) 0.37573(14) 0.0511(7) Uani 1 1 d . . .
S8 S 0.3266(2) 0.59802(16) 0.28242(17) 0.0500(7) Uani 1 1 d . . .
N1 N -0.3730(5) 1.1536(4) 0.0586(4) 0.0295(15) Uani 1 1 d . . .
N2 N -0.3138(4) 1.0093(4) 0.0102(4) 0.0263(14) Uani 1 1 d . . .
N3 N 0.1061(5) 1.0591(6) 0.4574(4) 0.044(2) Uani 1 1 d . . .
N4 N 0.1440(5) 0.9942(6) 0.5579(4) 0.049(2) Uani 1 1 d . . .
N5 N 0.3468(5) 0.4390(4) 0.0732(5) 0.043(2) Uani 1 1 d . . .
N6 N 0.5319(6) 0.4515(4) 0.1234(5) 0.047(2) Uani 1 1 d . . .
N7 N -0.3636(6) 1.0300(6) 0.5567(5) 0.055(3) Uani 1 1 d . . .
N8 N -0.3821(6) 0.8716(7) 0.4672(5) 0.057(3) Uani 1 1 d . . .
O1 O 0.1686(4) 0.8549(3) 0.0598(3) 0.0226(11) Uani 1 1 d . A .
O2 O -0.0168(3) 0.8686(3) 0.1124(3) 0.0215(10) Uani 1 1 d . . .
O3 O -0.0974(4) 0.7082(3) 0.0658(3) 0.0227(11) Uani 1 1 d . . .
O4 O 0.1068(4) 0.7528(3) 0.1280(3) 0.0239(11) Uani 1 1 d . B .
O5 O 0.0670(5) 0.7860(4) -0.0897(4) 0.0443(16) Uani 1 1 d . . .
O6 O -0.0291(4) 0.6304(3) -0.0858(3) 0.0308(12) Uani 1 1 d . . .
O7 O 0.1647(4) 0.6840(3) -0.0241(3) 0.0304(12) Uani 1 1 d . . .
O8 O -0.1119(4) 0.7817(3) -0.0408(3) 0.0290(12) Uani 1 1 d . . .
O9 O 0.0726(4) 0.9539(3) 0.0152(3) 0.0303(12) Uani 1 1 d . . .
O10 O 0.1103(4) 1.0966(3) 0.1038(3) 0.0291(12) Uani 1 1 d . . .
O11 O -0.2468(4) 0.7899(3) 0.0653(3) 0.0279(12) Uani 1 1 d . . .
O12 O -0.3012(4) 0.8526(3) 0.1905(3) 0.0330(13) Uani 1 1 d . . .
O13 O -0.0204(4) 0.5294(3) 0.1404(4) 0.0344(13) Uani 1 1 d . . .
O14 O 0.0042(4) 0.5870(3) 0.0446(3) 0.0346(13) Uani 1 1 d . . .
O15 O 0.3208(4) 0.7789(3) 0.0744(3) 0.0257(11) Uani 1 1 d . . .
O16 O 0.4120(4) 0.8413(3) 0.1999(3) 0.0295(12) Uani 1 1 d . . .
O17A O 0.3965(15) 1.1854(12) 0.3093(11) 0.064(2) Uani 0.416(11) 1 d P A 1
O18A O 0.4071(15) 1.1062(12) 0.3819(11) 0.064(2) Uani 0.416(11) 1 d P A 1
O19A O 0.2713(15) 1.1695(13) 0.3836(11) 0.064(2) Uani 0.416(11) 1 d P A 1
O17B O 0.3126(10) 1.2032(8) 0.3228(7) 0.064(2) Uani 0.58 1 d P A 2
O18B O 0.4348(10) 1.1344(8) 0.3388(8) 0.064(2) Uani 0.58 1 d P A 2
O19B O 0.2953(10) 1.1277(9) 0.4012(8) 0.064(2) Uani 0.58 1 d P A 2
O20 O -0.2922(4) 1.1299(4) 0.2540(4) 0.0418(15) Uani 1 1 d . . .
O21 O -0.1383(5) 1.2166(4) 0.2859(4) 0.0431(16) Uani 1 1 d . . .
O22 O -0.2234(4) 1.1793(3) 0.1636(3) 0.0334(13) Uani 1 1 d . . .
O23 O -0.2341(6) 0.6700(5) 0.3631(5) 0.064(2) Uani 1 1 d . . .
O24 O -0.0705(6) 0.7283(8) 0.4103(5) 0.089(3) Uani 1 1 d . . .
O25 O -0.1891(6) 0.8139(5) 0.4151(4) 0.062(2) Uani 1 1 d . . .
O26A O 0.418(2) 0.5830(16) 0.2426(18) 0.078(3) Uani 0.379(15) 1 d P B 1
O27A O 0.276(3) 0.523(2) 0.2716(18) 0.078(3) Uani 0.379(15) 1 d P B 1
O28A O 0.361(2) 0.6580(16) 0.3621(16) 0.078(3) Uani 0.379(15) 1 d P B 1
O26B O 0.4249(14) 0.6179(10) 0.2723(11) 0.078(3) Uani 0.62 1 d P B 2
O27B O 0.2927(16) 0.5114(13) 0.2426(11) 0.078(3) Uani 0.62 1 d P B 2
O28B O 0.3027(13) 0.6283(10) 0.3578(10) 0.078(3) Uani 0.62 1 d P B 2
C1 C 0.1728(5) 0.9914(4) 0.1457(4) 0.0223(15) Uani 1 1 d . A .
C2 C -0.0207(5) 1.0057(4) 0.1341(4) 0.0203(14) Uani 1 1 d . . .
C3 C -0.0635(5) 1.0728(4) 0.1623(4) 0.0215(15) Uani 1 1 d . . .
H3 H -0.0337 1.1227 0.1623 0.026 Uiso 1 1 calc R . .
C4 C -0.1507(5) 1.0679(4) 0.1910(4) 0.0222(15) Uani 1 1 d . . .
C5 C -0.1945(5) 0.9946(5) 0.1894(4) 0.0236(15) Uani 1 1 d . . .
H5 H -0.2543 0.9908 0.2081 0.028 Uiso 1 1 calc R . .
C6 C -0.1519(5) 0.9266(4) 0.1606(4) 0.0211(15) Uani 1 1 d . . .
C7 C -0.1609(5) 0.7749(4) 0.1818(4) 0.0230(15) Uani 1 1 d . . .
C8 C -0.1739(5) 0.7837(5) 0.2558(4) 0.0259(16) Uani 1 1 d . . .
H8 H -0.2075 0.8239 0.2862 0.031 Uiso 1 1 calc R . .
C9 C -0.1372(6) 0.7327(5) 0.2845(5) 0.0311(18) Uani 1 1 d . . .
C10 C -0.0852(5) 0.6763(5) 0.2414(4) 0.0265(16) Uani 1 1 d . . .
H10 H -0.0598 0.6420 0.2615 0.032 Uiso 1 1 calc R . .
C11 C -0.0703(5) 0.6696(4) 0.1689(4) 0.0239(15) Uani 1 1 d . . .
C12 C 0.1186(6) 0.6466(4) 0.1682(4) 0.0258(16) Uani 1 1 d . B .
C13 C 0.1683(6) 0.6108(5) 0.2055(5) 0.0274(17) Uani 1 1 d . . .
H13 H 0.1390 0.5642 0.2119 0.033 Uiso 1 1 calc R B .
C14 C 0.2629(6) 0.6440(5) 0.2338(5) 0.0318(18) Uani 1 1 d . B .
C15 C 0.3059(6) 0.7110(5) 0.2216(5) 0.0293(17) Uani 1 1 d . . .
H15 H 0.3708 0.7323 0.2392 0.035 Uiso 1 1 calc R B .
C16 C 0.2555(5) 0.7464(4) 0.1845(4) 0.0231(15) Uani 1 1 d . B .
C17 C 0.2698(5) 0.9064(5) 0.1759(4) 0.0233(15) Uani 1 1 d . A .
C18 C 0.3112(5) 0.9728(5) 0.2413(4) 0.0244(16) Uani 1 1 d . . .
H18 H 0.3583 0.9665 0.2741 0.029 Uiso 1 1 calc R A .
C19 C 0.2844(6) 1.0472(5) 0.2584(4) 0.0278(17) Uani 1 1 d . A .
C20 C 0.2146(6) 1.0558(5) 0.2103(4) 0.0259(16) Uani 1 1 d . . .
H20 H 0.1956 1.1070 0.2224 0.031 Uiso 1 1 calc R A .
C21 C 0.2006(5) 0.9127(4) 0.1220(4) 0.0204(15) Uani 1 1 d . . .
C22 C -0.0604(5) 0.9290(4) 0.1329(4) 0.0199(14) Uani 1 1 d . . .
C23 C -0.1077(5) 0.7174(4) 0.1341(4) 0.0218(15) Uani 1 1 d . . .
C24 C 0.1570(5) 0.7174(4) 0.1577(4) 0.0215(15) Uani 1 1 d . . .
C25 C -0.4006(6) 1.2264(5) 0.0875(5) 0.0344(19) Uani 1 1 d . . .
H25 H -0.3694 1.2666 0.1338 0.041 Uiso 1 1 calc R . .
C26 C -0.4746(6) 1.2426(6) 0.0496(6) 0.040(2) Uani 1 1 d . . .
H26 H -0.4940 1.2939 0.0700 0.048 Uiso 1 1 calc R . .
C27 C -0.5194(6) 1.1852(6) -0.0167(6) 0.039(2) Uani 1 1 d . . .
H27 H -0.5701 1.1967 -0.0425 0.046 Uiso 1 1 calc R . .
C28 C -0.5333(6) 1.0449(6) -0.1178(5) 0.039(2) Uani 1 1 d . . .
H28 H -0.5835 1.0537 -0.1460 0.046 Uiso 1 1 calc R . .
C29 C -0.5038(6) 0.9737(6) -0.1442(5) 0.039(2) Uani 1 1 d . . .
H29 H -0.5330 0.9331 -0.1911 0.047 Uiso 1 1 calc R . .
C30 C -0.3954(6) 0.8830(5) -0.1247(5) 0.038(2) Uani 1 1 d . . .
H30 H -0.4229 0.8396 -0.1705 0.046 Uiso 1 1 calc R . .
C31 C -0.3243(6) 0.8732(5) -0.0805(5) 0.0345(19) Uani 1 1 d . . .
H31 H -0.3020 0.8231 -0.0950 0.041 Uiso 1 1 calc R . .
C32 C -0.2853(6) 0.9383(5) -0.0137(5) 0.0303(17) Uani 1 1 d . . .
H32 H -0.2354 0.9312 0.0161 0.036 Uiso 1 1 calc R . .
C33 C -0.3837(5) 1.0179(5) -0.0335(5) 0.0263(16) Uani 1 1 d . . .
C34 C -0.4273(6) 0.9572(5) -0.1022(5) 0.0291(17) Uani 1 1 d . . .
C35 C -0.4910(5) 1.1088(5) -0.0474(5) 0.0294(18) Uani 1 1 d . . .
C36 C -0.4159(5) 1.0942(5) -0.0084(5) 0.0282(17) Uani 1 1 d . . .
C37 C 0.0820(7) 1.0949(8) 0.4116(6) 0.056(3) Uani 1 1 d . . .
H37 H 0.0790 1.1510 0.4315 0.067 Uiso 1 1 calc R . .
C38 C 0.0610(7) 1.0475(9) 0.3328(6) 0.057(3) Uani 1 1 d . . .
H38 H 0.0448 1.0721 0.2994 0.068 Uiso 1 1 calc R . .
C39 C 0.0639(7) 0.9691(8) 0.3057(5) 0.051(3) Uani 1 1 d . . .
H39 H 0.0495 0.9382 0.2529 0.061 Uiso 1 1 calc R . .
C40 C 0.0915(7) 0.8486(7) 0.3273(6) 0.053(3) Uani 1 1 d . . .
H40 H 0.0791 0.8155 0.2748 0.064 Uiso 1 1 calc R . .
C41 C 0.1129(8) 0.8150(8) 0.3765(6) 0.060(3) Uani 1 1 d . . .
H41 H 0.1159 0.7590 0.3576 0.073 Uiso 1 1 calc R . .
C42 C 0.1500(9) 0.8306(9) 0.5103(7) 0.071(4) Uani 1 1 d . . .
H42 H 0.1519 0.7746 0.4946 0.085 Uiso 1 1 calc R . .
C43 C 0.1655(9) 0.8780(10) 0.5837(8) 0.071(4) Uani 1 1 d . . .
H43 H 0.1784 0.8565 0.6204 0.086 Uiso 1 1 calc R . .
C44 C 0.1622(8) 0.9604(10) 0.6053(6) 0.066(4) Uani 1 1 d . . .
H44 H 0.1739 0.9941 0.6576 0.079 Uiso 1 1 calc R . .
C45 C 0.1277(6) 0.9443(7) 0.4837(5) 0.045(3) Uani 1 1 d . . .
C46 C 0.1308(7) 0.8612(8) 0.4553(6) 0.053(3) Uani 1 1 d . . .
C47 C 0.0872(6) 0.9311(7) 0.3523(5) 0.045(3) Uani 1 1 d . . .
C48 C 0.1072(6) 0.9812(7) 0.4323(5) 0.041(2) Uani 1 1 d . . .
C49 C 0.2552(7) 0.4279(6) 0.0472(6) 0.053(3) Uani 1 1 d . . .
H49 H 0.2137 0.3807 0.0432 0.063 Uiso 1 1 calc R . .
C50 C 0.2208(7) 0.4855(7) 0.0260(6) 0.057(3) Uani 1 1 d . . .
H50 H 0.1563 0.4778 0.0069 0.068 Uiso 1 1 calc R . .
C51 C 0.2825(8) 0.5535(7) 0.0334(6) 0.051(3) Uani 1 1 d . . .
H51 H 0.2600 0.5938 0.0203 0.061 Uiso 1 1 calc R . .
C52 C 0.4471(8) 0.6348(6) 0.0698(6) 0.046(2) Uani 1 1 d . . .
H52 H 0.4277 0.6757 0.0559 0.055 Uiso 1 1 calc R . .
C53 C 0.5360(7) 0.6436(5) 0.0975(6) 0.043(2) Uani 1 1 d . . .
H53 H 0.5789 0.6908 0.1036 0.052 Uiso 1 1 calc R . .
C54 C 0.6623(7) 0.5901(6) 0.1478(7) 0.054(3) Uani 1 1 d . . .
H54 H 0.7069 0.6375 0.1575 0.065 Uiso 1 1 calc R . .
C55 C 0.6884(8) 0.5291(7) 0.1623(8) 0.069(4) Uani 1 1 d . . .
H55 H 0.7518 0.5327 0.1816 0.083 Uiso 1 1 calc R . .
C56 C 0.6218(7) 0.4595(6) 0.1491(8) 0.060(3) Uani 1 1 d . . .
H56 H 0.6421 0.4165 0.1588 0.072 Uiso 1 1 calc R . .
C57 C 0.5054(6) 0.5125(5) 0.1079(5) 0.0338(19) Uani 1 1 d . . .
C58 C 0.5685(6) 0.5840(5) 0.1181(5) 0.038(2) Uani 1 1 d . . .
C59 C 0.3781(7) 0.5643(5) 0.0601(5) 0.038(2) Uani 1 1 d . . .
C60 C 0.4094(6) 0.5061(5) 0.0800(5) 0.0331(19) Uani 1 1 d . . .
C61 C -0.3581(8) 1.1085(8) 0.5998(6) 0.055(3) Uani 1 1 d . . .
H61 H -0.3463 1.1255 0.6531 0.067 Uiso 1 1 calc R . .
C62 C -0.3682(9) 1.1651(8) 0.5717(6) 0.066(4) Uani 1 1 d . . .
H62 H -0.3621 1.2205 0.6045 0.079 Uiso 1 1 calc R . .
C63 C -0.3877(9) 1.1407(9) 0.4948(7) 0.071(4) Uani 1 1 d . . .
H63 H -0.3968 1.1793 0.4741 0.085 Uiso 1 1 calc R . .
C64 C -0.4132(8) 1.0297(9) 0.3657(7) 0.067(4) Uani 1 1 d . . .
H64 H -0.4212 1.0663 0.3424 0.080 Uiso 1 1 calc R . .
C65 C -0.4196(7) 0.9512(8) 0.3228(6) 0.055(3) Uani 1 1 d . . .
H65 H -0.4304 0.9331 0.2693 0.066 Uiso 1 1 calc R . .
C66 C -0.4225(7) 0.8118(8) 0.3135(6) 0.055(3) Uani 1 1 d . . .
H66 H -0.4363 0.7900 0.2600 0.065 Uiso 1 1 calc R . .
C67 C -0.4144(8) 0.7629(9) 0.3486(7) 0.067(4) Uani 1 1 d . . .
H67 H -0.4249 0.7062 0.3201 0.081 Uiso 1 1 calc R . .
C68 C -0.3913(9) 0.7925(9) 0.4254(7) 0.068(4) Uani 1 1 d . . .
H68 H -0.3818 0.7564 0.4491 0.081 Uiso 1 1 calc R . .
C69 C -0.3899(6) 0.9254(7) 0.4348(5) 0.048(3) Uani 1 1 d . . .
C70 C -0.4108(7) 0.8956(8) 0.3544(5) 0.055(3) Uani 1 1 d . . .
C71 C -0.3940(7) 1.0603(8) 0.4476(6) 0.056(3) Uani 1 1 d . . .
C72 C -0.3817(6) 1.0076(7) 0.4820(6) 0.050(3) Uani 1 1 d . . .
O001 O 0.3329(5) 0.4740(5) 0.4848(4) 0.0034(13) Uiso 0.481(12) 1 d P . .
O002 O 0.3790(5) 0.4400(4) 0.4709(4) 0.0034(13) Uiso 0.52 1 d P . .
O003 O 0.2167(5) 0.5448(4) 0.5099(4) 0.016(2) Uiso 0.71(2) 1 d P . .
O004 O 0.3449(8) 0.3279(6) 0.1336(6) 0.076(4) Uiso 0.91(3) 1 d P . .
O005 O 0.1932(10) 0.6439(8) -0.1744(8) 0.082(5) Uiso 0.76(3) 1 d P . .
O006 O 0.1707(10) 0.3819(9) 0.1910(8) 0.058(5) Uiso 0.55(3) 1 d P . .
O007 O 0.0493(12) 1.2242(10) 0.3363(9) 0.089(7) Uiso 0.66(3) 1 d P . .
O008 O 0.0695(15) 1.3291(13) 0.4771(12) 0.087(9) Uiso 0.49(3) 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 0.0016 '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'
Gd Gd -0.1653 3.9035 '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'
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
_geom_angle_publ_flag
O3 Gd1 O4 80.40(18) . . ?
O3 Gd1 O1 141.90(18) . . ?
O4 Gd1 O1 72.24(17) . . ?
O3 Gd1 O2 72.92(17) . . ?
O4 Gd1 O2 80.77(18) . . ?
O1 Gd1 O2 76.88(18) . . ?
O3 Gd1 O5 138.0(2) . . ?
O4 Gd1 O5 141.4(2) . . ?
O1 Gd1 O5 74.7(2) . . ?
O2 Gd1 O5 110.4(2) . . ?
O3 Gd1 O6 77.94(19) . . ?
O4 Gd1 O6 118.27(18) . . ?
O1 Gd1 O6 138.58(19) . . ?
O2 Gd1 O6 141.77(18) . . ?
O5 Gd1 O6 76.3(2) . . ?
O3 Gd1 O7 123.90(18) . . ?
O4 Gd1 O7 75.11(18) . . ?
O1 Gd1 O7 74.13(18) . . ?
O2 Gd1 O7 146.70(18) . . ?
O5 Gd1 O7 77.2(2) . . ?
O6 Gd1 O7 71.12(19) . . ?
O3 Gd1 O8 72.75(18) . . ?
O4 Gd1 O8 147.41(18) . . ?
O1 Gd1 O8 120.14(17) . . ?
O2 Gd1 O8 74.03(18) . . ?
O5 Gd1 O8 68.6(2) . . ?
O6 Gd1 O8 74.07(18) . . ?
O7 Gd1 O8 135.73(18) . . ?
O9 S1 O10 118.1(3) . . ?
O9 S1 C1 110.3(3) . . ?
O10 S1 C1 106.8(3) . . ?
O9 S1 C2 109.6(3) . . ?
O10 S1 C2 105.5(3) . . ?
C1 S1 C2 105.8(3) . . ?
O11 S2 O12 116.0(3) . . ?
O11 S2 C6 107.3(3) . . ?
O12 S2 C6 106.4(3) . . ?
O11 S2 C7 109.2(3) . . ?
O12 S2 C7 106.4(4) . . ?
C6 S2 C7 111.6(3) . . ?
O14 S3 O13 118.0(4) . . ?
O14 S3 C12 107.8(4) . . ?
O13 S3 C12 107.1(4) . . ?
O14 S3 C11 111.2(4) . . ?
O13 S3 C11 107.4(4) . . ?
C12 S3 C11 104.4(4) . . ?
O16 S4 O15 116.3(3) . . ?
O16 S4 C17 107.6(3) . . ?
O15 S4 C17 108.4(3) . . ?
O16 S4 C16 105.3(3) . . ?
O15 S4 C16 106.5(3) . . ?
C17 S4 C16 112.9(3) . . ?
O18B S5 O19A 141.4(9) . . ?
O18B S5 O19B 117.8(9) . . ?
O19A S5 O19B 42.8(10) . . ?
O18B S5 O17A 60.1(10) . . ?
O19A S5 O17A 115.1(13) . . ?
O19B S5 O17A 146.4(9) . . ?
O18B S5 O17B 110.8(9) . . ?
O19A S5 O17B 67.9(11) . . ?
O19B S5 O17B 110.2(9) . . ?
O17A S5 O17B 52.3(10) . . ?
O18B S5 O18A 48.4(9) . . ?
O19A S5 O18A 110.2(12) . . ?
O19B S5 O18A 71.8(11) . . ?
O17A S5 O18A 106.5(12) . . ?
O17B S5 O18A 146.2(9) . . ?
O18B S5 C19 107.1(6) . . ?
O19A S5 C19 110.5(8) . . ?
O19B S5 C19 105.5(6) . . ?
O17A S5 C19 106.8(7) . . ?
O17B S5 C19 104.4(6) . . ?
O18A S5 C19 107.5(7) . . ?
O20 S6 O21 113.3(4) . . ?
O20 S6 O22 113.4(4) . . ?
O21 S6 O22 110.6(4) . . ?
O20 S6 C4 105.7(4) . . ?
O21 S6 C4 106.2(4) . . ?
O22 S6 C4 107.0(3) . . ?
O23 S7 O25 111.9(5) . . ?
O23 S7 O24 112.3(6) . . ?
O25 S7 O24 113.8(6) . . ?
O23 S7 C9 105.7(4) . . ?
O25 S7 C9 106.3(5) . . ?
O24 S7 C9 106.1(4) . . ?
O27A S8 O28B 89.0(14) . . ?
O27A S8 O26B 128.2(16) . . ?
O28B S8 O26B 116.4(10) . . ?
O27A S8 O27B 23.7(16) . . ?
O28B S8 O27B 112.3(10) . . ?
O26B S8 O27B 110.7(10) . . ?
O27A S8 O28A 119.0(16) . . ?
O28B S8 O28A 36.1(11) . . ?
O26B S8 O28A 81.4(14) . . ?
O27B S8 O28A 138.5(11) . . ?
O27A S8 O26A 107.2(17) . . ?
O28B S8 O26A 137.1(12) . . ?
O26B S8 O26A 25.3(11) . . ?
O27B S8 O26A 86.7(13) . . ?
O28A S8 O26A 105.0(15) . . ?
O27A S8 C14 109.8(13) . . ?
O28B S8 C14 106.2(6) . . ?
O26B S8 C14 105.2(7) . . ?
O27B S8 C14 105.0(8) . . ?
O28A S8 C14 109.8(9) . . ?
O26A S8 C14 105.0(10) . . ?
C25 N1 C36 121.8(7) . . ?
C32 N2 C33 116.8(7) . . ?
C48 N3 C37 122.2(9) . . ?
C44 N4 C45 116.1(11) . . ?
C49 N5 C60 122.0(9) . . ?
C56 N6 C57 117.5(8) . . ?
C61 N7 C72 116.9(11) . . ?
C68 N8 C69 121.4(10) . . ?
C21 O1 Gd1 133.5(5) . . ?
C22 O2 Gd1 152.4(5) . . ?
C23 O3 Gd1 127.9(4) . . ?
C24 O4 Gd1 149.1(5) . . ?
C20 C1 C21 122.7(7) . . ?
C20 C1 S1 115.4(6) . . ?
C21 C1 S1 121.9(6) . . ?
C3 C2 C22 123.3(7) . . ?
C3 C2 S1 118.7(6) . . ?
C22 C2 S1 117.9(5) . . ?
C2 C3 C4 120.1(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 S6 120.6(6) . . ?
C3 C4 S6 119.8(6) . . ?
C4 C5 C6 120.5(7) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C22 122.3(7) . . ?
C5 C6 S2 116.4(5) . . ?
C22 C6 S2 120.6(6) . . ?
C8 C7 C23 123.0(7) . . ?
C8 C7 S2 116.0(6) . . ?
C23 C7 S2 120.7(6) . . ?
C9 C8 C7 119.2(7) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 120.5(7) . . ?
C10 C9 S7 118.9(6) . . ?
C8 C9 S7 120.6(6) . . ?
C9 C10 C11 119.9(7) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C23 123.5(7) . . ?
C10 C11 S3 114.9(6) . . ?
C23 C11 S3 121.5(6) . . ?
C13 C12 C24 123.8(7) . . ?
C13 C12 S3 119.7(6) . . ?
C24 C12 S3 116.3(6) . . ?
C12 C13 C14 119.0(7) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 119.7(7) . . ?
C15 C14 S8 121.3(7) . . ?
C13 C14 S8 118.9(6) . . ?
C16 C15 C14 120.6(7) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C24 122.0(7) . . ?
C15 C16 S4 117.1(6) . . ?
C24 C16 S4 120.0(6) . . ?
C18 C17 C21 122.5(7) . . ?
C18 C17 S4 115.3(6) . . ?
C21 C17 S4 121.5(6) . . ?
C19 C18 C17 120.5(7) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.4(7) . . ?
C18 C19 S5 121.8(6) . . ?
C20 C19 S5 118.8(6) . . ?
C1 C20 C19 121.1(7) . . ?
C1 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
O1 C21 C1 123.4(7) . . ?
O1 C21 C17 123.0(7) . . ?
C1 C21 C17 113.6(7) . . ?
O2 C22 C2 123.0(6) . . ?
O2 C22 C6 122.8(7) . . ?
C2 C22 C6 114.2(6) . . ?
O3 C23 C11 123.1(7) . . ?
O3 C23 C7 123.0(7) . . ?
C11 C23 C7 113.8(7) . . ?
O4 C24 C12 122.1(7) . . ?
O4 C24 C16 123.1(7) . . ?
C12 C24 C16 114.7(7) . . ?
N1 C25 C26 119.9(9) . . ?
N1 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.3(9) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C35 120.3(8) . . ?
C26 C27 H27 119.9 . . ?
C35 C27 H27 119.9 . . ?
C29 C28 C35 121.8(8) . . ?
C29 C28 H28 119.1 . . ?
C35 C28 H28 119.1 . . ?
C28 C29 C34 120.9(8) . . ?
C28 C29 H29 119.5 . . ?
C34 C29 H29 119.5 . . ?
C31 C30 C34 119.7(8) . . ?
C31 C30 H30 120.2 . . ?
C34 C30 H30 120.2 . . ?
C30 C31 C32 118.7(8) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
N2 C32 C31 123.8(8) . . ?
N2 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?
N2 C33 C34 124.5(7) . . ?
N2 C33 C36 117.7(7) . . ?
C34 C33 C36 117.8(7) . . ?
C30 C34 C33 116.5(8) . . ?
C30 C34 C29 124.2(8) . . ?
C33 C34 C29 119.3(8) . . ?
C36 C35 C27 118.4(8) . . ?
C36 C35 C28 117.4(8) . . ?
C27 C35 C28 124.1(8) . . ?
N1 C36 C35 119.4(8) . . ?
N1 C36 C33 117.8(7) . . ?
C35 C36 C33 122.7(8) . . ?
N3 C37 C38 118.8(12) . . ?
N3 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C39 C38 C37 120.2(11) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C47 121.7(10) . . ?
C38 C39 H39 119.1 . . ?
C47 C39 H39 119.1 . . ?
C41 C40 C47 121.3(9) . . ?
C41 C40 H40 119.3 . . ?
C47 C40 H40 119.3 . . ?
C40 C41 C46 121.8(12) . . ?
C40 C41 H41 119.1 . . ?
C46 C41 H41 119.1 . . ?
C43 C42 C46 121.9(14) . . ?
C43 C42 H42 119.1 . . ?
C46 C42 H42 119.1 . . ?
C42 C43 C44 117.9(13) . . ?
C42 C43 H43 121.0 . . ?
C44 C43 H43 121.0 . . ?
N4 C44 C43 124.5(12) . . ?
N4 C44 H44 117.8 . . ?
C43 C44 H44 117.8 . . ?
N4 C45 C46 124.5(10) . . ?
N4 C45 C48 115.9(10) . . ?
C46 C45 C48 119.5(9) . . ?
C42 C46 C45 115.1(11) . . ?
C42 C46 C41 125.4(12) . . ?
C45 C46 C41 119.5(11) . . ?
C39 C47 C40 124.5(9) . . ?
C39 C47 C48 116.5(11) . . ?
C40 C47 C48 119.0(10) . . ?
N3 C48 C45 120.5(8) . . ?
N3 C48 C47 120.6(9) . . ?
C45 C48 C47 118.9(10) . . ?
N5 C49 C50 120.2(10) . . ?
N5 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C51 C50 C49 118.4(9) . . ?
C51 C50 H50 120.8 . . ?
C49 C50 H50 120.8 . . ?
C50 C51 C59 121.0(10) . . ?
C50 C51 H51 119.5 . . ?
C59 C51 H51 119.5 . . ?
C53 C52 C59 121.8(9) . . ?
C53 C52 H52 119.1 . . ?
C59 C52 H52 119.1 . . ?
C52 C53 C58 121.2(9) . . ?
C52 C53 H53 119.4 . . ?
C58 C53 H53 119.4 . . ?
C55 C54 C58 119.9(9) . . ?
C55 C54 H54 120.1 . . ?
C58 C54 H54 120.1 . . ?
C54 C55 C56 120.0(10) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
N6 C56 C55 122.8(10) . . ?
N6 C56 H56 118.6 . . ?
C55 C56 H56 118.6 . . ?
N6 C57 C58 123.4(8) . . ?
N6 C57 C60 119.3(8) . . ?
C58 C57 C60 117.4(8) . . ?
C54 C58 C53 123.7(9) . . ?
C54 C58 C57 116.4(9) . . ?
C53 C58 C57 119.9(8) . . ?
C60 C59 C51 118.9(9) . . ?
C60 C59 C52 117.2(8) . . ?
C51 C59 C52 123.9(9) . . ?
N5 C60 C59 119.6(8) . . ?
N5 C60 C57 118.0(8) . . ?
C59 C60 C57 122.5(8) . . ?
N7 C61 C62 123.6(11) . . ?
N7 C61 H61 118.2 . . ?
C62 C61 H61 118.2 . . ?
C61 C62 C63 118.6(13) . . ?
C61 C62 H62 120.7 . . ?
C63 C62 H62 120.7 . . ?
C62 C63 C71 120.1(14) . . ?
C62 C63 H63 119.9 . . ?
C71 C63 H63 119.9 . . ?
C65 C64 C71 121.1(13) . . ?
C65 C64 H64 119.5 . . ?
C71 C64 H64 119.5 . . ?
C64 C65 C70 121.4(10) . . ?
C64 C65 H65 119.3 . . ?
C70 C65 H65 119.3 . . ?
C67 C66 C70 120.6(10) . . ?
C67 C66 H66 119.7 . . ?
C70 C66 H66 119.7 . . ?
C66 C67 C68 121.2(13) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 H67 119.4 . . ?
N8 C68 C67 120.4(14) . . ?
N8 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
N8 C69 C72 118.5(9) . . ?
N8 C69 C70 118.7(11) . . ?
C72 C69 C70 122.7(12) . . ?
C65 C70 C66 124.7(10) . . ?
C65 C70 C69 117.7(11) . . ?
C66 C70 C69 117.6(12) . . ?
C63 C71 C72 116.6(11) . . ?
C63 C71 C64 123.5(14) . . ?
C72 C71 C64 119.9(12) . . ?
N7 C72 C71 124.1(11) . . ?
N7 C72 C69 118.8(12) . . ?
C71 C72 C69 117.1(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O3 2.312(5) . ?
Gd1 O4 2.322(5) . ?
Gd1 O1 2.326(5) . ?
Gd1 O2 2.336(5) . ?
Gd1 O5 2.425(6) . ?
Gd1 O6 2.442(5) . ?
Gd1 O7 2.467(6) . ?
Gd1 O8 2.504(5) . ?
S1 O9 1.427(6) . ?
S1 O10 1.445(5) . ?
S1 C1 1.769(7) . ?
S1 C2 1.777(7) . ?
S2 O11 1.448(6) . ?
S2 O12 1.449(6) . ?
S2 C6 1.768(7) . ?
S2 C7 1.772(8) . ?
S3 O14 1.430(6) . ?
S3 O13 1.443(6) . ?
S3 C12 1.762(8) . ?
S3 C11 1.775(8) . ?
S4 O16 1.442(6) . ?
S4 O15 1.448(6) . ?
S4 C17 1.767(8) . ?
S4 C16 1.782(7) . ?
S5 O18B 1.369(15) . ?
S5 O19A 1.40(2) . ?
S5 O19B 1.429(16) . ?
S5 O17A 1.45(2) . ?
S5 O17B 1.495(16) . ?
S5 O18A 1.51(2) . ?
S5 C19 1.771(8) . ?
S6 O20 1.454(6) . ?
S6 O21 1.459(6) . ?
S6 O22 1.462(6) . ?
S6 C4 1.775(7) . ?
S7 O23 1.446(9) . ?
S7 O25 1.446(9) . ?
S7 O24 1.463(8) . ?
S7 C9 1.774(8) . ?
S8 O27A 1.38(4) . ?
S8 O28B 1.418(19) . ?
S8 O26B 1.45(2) . ?
S8 O27B 1.46(2) . ?
S8 O28A 1.51(3) . ?
S8 O26A 1.55(4) . ?
S8 C14 1.770(8) . ?
N1 C25 1.347(11) . ?
N1 C36 1.373(11) . ?
N2 C32 1.322(11) . ?
N2 C33 1.342(10) . ?
N3 C48 1.312(14) . ?
N3 C37 1.339(14) . ?
N4 C44 1.316(15) . ?
N4 C45 1.354(12) . ?
N5 C49 1.343(12) . ?
N5 C60 1.372(11) . ?
N6 C56 1.326(12) . ?
N6 C57 1.348(11) . ?
N7 C61 1.336(15) . ?
N7 C72 1.336(13) . ?
N8 C68 1.335(16) . ?
N8 C69 1.362(15) . ?
O1 C21 1.265(9) . ?
O2 C22 1.275(9) . ?
O3 C23 1.279(9) . ?
O4 C24 1.275(9) . ?
C1 C20 1.379(11) . ?
C1 C21 1.442(10) . ?
C2 C3 1.372(10) . ?
C2 C22 1.424(10) . ?
C3 C4 1.398(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(11) . ?
C5 C6 1.385(11) . ?
C5 H5 0.9500 . ?
C6 C22 1.441(10) . ?
C7 C8 1.396(11) . ?
C7 C23 1.436(11) . ?
C8 C9 1.392(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(12) . ?
C10 C11 1.384(11) . ?
C10 H10 0.9500 . ?
C11 C23 1.425(10) . ?
C12 C13 1.372(11) . ?
C12 C24 1.421(10) . ?
C13 C14 1.398(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(12) . ?
C15 C16 1.369(11) . ?
C15 H15 0.9500 . ?
C16 C24 1.435(10) . ?
C17 C18 1.402(11) . ?
C17 C21 1.448(10) . ?
C18 C19 1.377(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(11) . ?
C20 H20 0.9500 . ?
C25 C26 1.384(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.359(14) . ?
C26 H26 0.9500 . ?
C27 C35 1.411(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.331(14) . ?
C28 C35 1.441(13) . ?
C28 H28 0.9500 . ?
C29 C34 1.462(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.370(13) . ?
C30 C34 1.398(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(12) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.404(11) . ?
C33 C36 1.432(11) . ?
C35 C36 1.394(11) . ?
C37 C38 1.421(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.325(17) . ?
C38 H38 0.9500 . ?
C39 C47 1.378(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.353(17) . ?
C40 C47 1.399(16) . ?
C40 H40 0.9500 . ?
C41 C46 1.414(15) . ?
C41 H41 0.9500 . ?
C42 C43 1.332(18) . ?
C42 C46 1.403(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.40(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.403(16) . ?
C45 C48 1.433(14) . ?
C47 C48 1.447(12) . ?
C49 C50 1.399(16) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(17) . ?
C50 H50 0.9500 . ?
C51 C59 1.401(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.323(15) . ?
C52 C59 1.454(14) . ?
C52 H52 0.9500 . ?
C53 C58 1.413(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.337(16) . ?
C54 C58 1.410(14) . ?
C54 H54 0.9500 . ?
C55 C56 1.407(15) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.421(12) . ?
C57 C60 1.426(12) . ?
C59 C60 1.376(13) . ?
C61 C62 1.355(18) . ?
C61 H61 0.9500 . ?
C62 C63 1.374(17) . ?
C62 H62 0.9500 . ?
C63 C71 1.381(18) . ?
C63 H63 0.9500 . ?
C64 C65 1.334(18) . ?
C64 C71 1.455(15) . ?
C64 H64 0.9500 . ?
C65 C70 1.381(18) . ?
C65 H65 0.9500 . ?
C66 C67 1.320(18) . ?
C66 C70 1.403(17) . ?
C66 H66 0.9500 . ?
C67 C68 1.371(16) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C72 1.404(16) . ?
C69 C70 1.429(13) . ?
C71 C72 1.382(17) . ?
O001 O002 0.944(10) . ?
