#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/42/7104299.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_7104299
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 Sm [C24H8O24S8] [C12H8N2]4 [H2O]7.90'
_chemical_formula_sum            'C72 H60.8 N8 O31.9 S8 Sm'
_chemical_formula_weight         1955.24
_chemical_name_common            'H5 Sm (C24H8O24S8) (C12H8N2)4 (H2O)7.90'
_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                112.135(2)
_cell_angle_beta                 92.414(2)
_cell_angle_gamma                97.789(2)
_cell_formula_units_Z            2
_cell_length_a                   14.3503(18)
_cell_length_b                   17.955(2)
_cell_length_c                   19.182(2)
_cell_measurement_reflns_used    4567
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.87
_cell_measurement_theta_min      2.30
_cell_volume                     4512.7(10)
_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  0.0908
_diffrn_reflns_av_sigmaI/netI    0.1588
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29922
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.9260
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tube
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.758
_refine_diff_density_min         -1.859
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         15599
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1657
_refine_ls_R_factor_gt           0.1058
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1660P)²+1.0488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2649
_refine_ls_wR_factor_ref         0.2957
_reflns_number_gt                9586
_reflns_number_total             15599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821065a.txt
_cod_data_source_block           2
_cod_original_formula_sum        'C72 H60.80 N8 O31.90 S8 Sm'
_cod_database_code               7104299
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
Sm1 Sm 0.032131(15) 0.755759(13) 0.019395(13) 0.02058(6) Uani 1 1 d . . .
S1 S 0.08402(7) 1.01393(6) 0.09253(7) 0.0243(3) Uani 1 1 d . . .
S2 S -0.22444(7) 0.83158(6) 0.14617(7) 0.0239(3) Uani 1 1 d . . .
S3 S 0.00331(8) 0.59564(6) 0.12215(7) 0.0268(3) Uani 1 1 d . . .
S4 S 0.32011(7) 0.81654(6) 0.15584(7) 0.0255(3) Uani 1 1 d . . .
S5 S 0.33713(10) 1.13504(8) 0.33794(7) 0.0403(4) Uani 1 1 d . . .
S6 S -0.20711(8) 1.15737(6) 0.22910(7) 0.0282(3) Uani 1 1 d . . .
S7 S -0.15827(10) 0.73452(9) 0.37702(8) 0.0463(5) Uani 1 1 d . . .
S8 S 0.32067(11) 0.59626(7) 0.28901(8) 0.0520(5) Uani 1 1 d . . .
N1 N -0.3767(3) 1.15320(19) 0.0584(2) 0.0304(12) Uani 1 1 d . . .
N2 N -0.3117(3) 1.0111(2) 0.0120(2) 0.0273(12) Uani 1 1 d . . .
N3 N 0.1040(3) 1.0604(3) 0.4572(2) 0.0441(15) Uani 1 1 d . . .
N4 N 0.1443(3) 0.9915(3) 0.5566(2) 0.0467(16) Uani 1 1 d . . .
N5 N 0.3437(3) 0.4374(2) 0.0809(3) 0.0426(15) Uani 1 1 d . . .
N6 N 0.5294(3) 0.4509(2) 0.1310(3) 0.0542(17) Uani 1 1 d . . .
N7 N -0.3644(3) 1.0296(3) 0.5577(2) 0.0510(17) Uani 1 1 d . . .
N8 N -0.3821(3) 0.8700(3) 0.4680(3) 0.0528(17) Uani 1 1 d . . .
O1 O 0.1687(2) 0.85586(15) 0.06084(16) 0.0220(9) Uani 1 1 d . A .
O2 O -0.0195(2) 0.86691(16) 0.11134(16) 0.0238(9) Uani 1 1 d . . .
O3 O -0.0988(2) 0.70472(16) 0.06598(16) 0.0229(9) Uani 1 1 d . . .
O4 O 0.1062(2) 0.74989(16) 0.12692(16) 0.0266(9) Uani 1 1 d . B .
O5 O 0.0702(2) 0.7907(2) -0.0882(2) 0.0522(11) Uani 1 1 d . . .
O6 O -0.0287(2) 0.62848(17) -0.09067(18) 0.0332(10) Uani 1 1 d . . .
O7 O 0.1679(2) 0.68262(17) -0.02751(18) 0.0336(10) Uani 1 1 d . . .
O8 O -0.1146(2) 0.77924(16) -0.04229(17) 0.0267(9) Uani 1 1 d . . .
O9 O 0.0725(2) 0.9550(2) 0.01692(19) 0.0437(11) Uani 1 1 d . . .
O10 O 0.1083(2) 1.09917(17) 0.10517(18) 0.0306(10) Uani 1 1 d . . .
O11 O -0.2481(2) 0.78857(17) 0.06561(17) 0.0265(10) Uani 1 1 d . . .
O12 O -0.3038(2) 0.84895(19) 0.18947(18) 0.0327(10) Uani 1 1 d . . .
O13 O -0.0236(2) 0.52614(17) 0.1413(2) 0.0366(11) Uani 1 1 d . . .
O14 O 0.0063(3) 0.5856(3) 0.0461(2) 0.0646(15) Uani 1 1 d . . .
O15 O 0.3201(2) 0.77817(17) 0.07596(17) 0.0271(9) Uani 1 1 d . . .
O16 O 0.4109(2) 0.84101(17) 0.20033(18) 0.0311(10) Uani 1 1 d . . .
O17A O 0.3969(9) 1.1861(7) 0.3147(6) 0.0647(14) Uani 0.360(4) 1 d P A 1
O18A O 0.4141(9) 1.1096(7) 0.3769(6) 0.0647(14) Uani 0.360(4) 1 d P A 1
O19A O 0.2838(9) 1.1619(7) 0.3927(6) 0.0647(14) Uani 0.360(4) 1 d P A 1
O17B O 0.3119(5) 1.2027(4) 0.3211(4) 0.0647(14) Uani 0.640(4) 1 d P A 2
O18B O 0.4366(5) 1.1347(4) 0.3399(4) 0.0647(14) Uani 0.640(4) 1 d P A 2
O19B O 0.2985(5) 1.1245(4) 0.4015(4) 0.0647(14) Uani 0.640(4) 1 d P A 2
O20 O -0.2927(2) 1.13176(18) 0.25809(19) 0.0409(11) Uani 1 1 d . . .
O21 O -0.1382(3) 1.2190(2) 0.2856(2) 0.0472(13) Uani 1 1 d . . .
O22 O -0.2263(2) 1.18174(17) 0.16555(18) 0.0330(10) Uani 1 1 d . . .
O23 O -0.2311(3) 0.6666(2) 0.3658(2) 0.0558(14) Uani 1 1 d . . .
O24 O -0.0703(3) 0.7276(3) 0.4118(2) 0.0684(15) Uani 1 1 d . . .
O25 O -0.1895(3) 0.8128(2) 0.4165(2) 0.0592(15) Uani 1 1 d . . .
O26A O 0.4179(6) 0.5881(5) 0.2560(4) 0.0663(11) Uani 0.503(4) 1 d P B 1
O27A O 0.2699(6) 0.5163(5) 0.2707(5) 0.0663(11) Uani 0.503(4) 1 d P B 1
O28A O 0.3376(6) 0.6438(5) 0.3624(5) 0.0663(11) Uani 0.503(4) 1 d P B 1
O26B O 0.4140(6) 0.6337(5) 0.3037(5) 0.0663(11) Uani 0.497(4) 1 d P B 2
O27B O 0.2963(6) 0.5078(5) 0.2428(5) 0.0663(11) Uani 0.497(4) 1 d P B 2
O28B O 0.2752(6) 0.6259(5) 0.3628(5) 0.0663(11) Uani 0.497(4) 1 d P B 2
C1 C 0.1706(3) 0.9920(2) 0.1468(2) 0.0218(12) Uani 1 1 d U A .
C2 C -0.0214(3) 1.0069(2) 0.1369(2) 0.0187(11) Uani 1 1 d U . .
C3 C -0.0629(3) 1.0754(2) 0.1655(2) 0.0211(12) Uani 1 1 d U . .
H3 H -0.0329 1.1260 0.1658 0.025 Uiso 1 1 calc R . .
C4 C -0.1511(3) 1.0686(2) 0.1943(2) 0.0245(13) Uani 1 1 d . . .
C5 C -0.1950(3) 0.9952(2) 0.1908(2) 0.0218(12) Uani 1 1 d U . .
H5 H -0.2554 0.9913 0.2088 0.026 Uiso 1 1 calc R . .
C6 C -0.1537(3) 0.9258(2) 0.1615(2) 0.0215(12) Uani 1 1 d . . .
C7 C -0.1619(3) 0.7749(2) 0.1835(2) 0.0211(12) Uani 1 1 d U . .
C8 C -0.1741(3) 0.7825(3) 0.2568(2) 0.0272(14) Uani 1 1 d . . .
H8 H -0.2072 0.8233 0.2875 0.033 Uiso 1 1 calc R . .
C9 C -0.1388(3) 0.7316(3) 0.2859(3) 0.0343(16) Uani 1 1 d . . .
C10 C -0.0856(3) 0.6725(3) 0.2413(3) 0.0249(14) Uani 1 1 d . . .
H10 H -0.0610 0.6368 0.2606 0.030 Uiso 1 1 calc R . .
C11 C -0.0709(3) 0.6683(2) 0.1706(3) 0.0240(13) Uani 1 1 d . . .
C12 C 0.1187(3) 0.6423(2) 0.1688(2) 0.0271(13) Uani 1 1 d . B .
C13 C 0.1650(3) 0.6078(3) 0.2070(3) 0.0298(15) Uani 1 1 d . . .
H13 H 0.1337 0.5615 0.2143 0.036 Uiso 1 1 calc R B .
C14 C 0.2593(4) 0.6392(2) 0.2365(2) 0.0309(14) Uani 1 1 d . B .
C15 C 0.3047(3) 0.7086(3) 0.2247(3) 0.0291(14) Uani 1 1 d . . .
H15 H 0.3688 0.7311 0.2436 0.035 Uiso 1 1 calc R B .
C16 C 0.2524(3) 0.7433(2) 0.1843(2) 0.0258(13) Uani 1 1 d . B .
C17 C 0.2679(3) 0.9067(2) 0.1761(2) 0.0253(13) Uani 1 1 d . A .
C18 C 0.3075(3) 0.9713(3) 0.2419(3) 0.0328(14) Uani 1 1 d . . .
H18 H 0.3519 0.9632 0.2755 0.039 Uiso 1 1 calc R A .
C19 C 0.2823(3) 1.0482(3) 0.2590(3) 0.0270(14) Uani 1 1 d . A .
C20 C 0.2113(3) 1.0567(2) 0.2110(3) 0.0258(13) Uani 1 1 d U . .
H20 H 0.1911 1.1080 0.2232 0.031 Uiso 1 1 calc R A .
C21 C 0.1997(3) 0.9125(2) 0.1228(2) 0.0225(12) Uani 1 1 d . . .
C22 C -0.0623(3) 0.9296(2) 0.1329(2) 0.0198(12) Uani 1 1 d . . .
C23 C -0.1090(3) 0.7137(2) 0.1336(2) 0.0197(12) Uani 1 1 d U . .
C24 C 0.1562(3) 0.7148(3) 0.1577(3) 0.0266(14) Uani 1 1 d . . .
C25 C -0.4026(3) 1.2274(3) 0.0889(3) 0.0319(15) Uani 1 1 d . . .
H25 H -0.3713 1.2677 0.1349 0.038 Uiso 1 1 calc R . .
C26 C -0.4792(3) 1.2428(3) 0.0491(3) 0.0457(17) Uani 1 1 d . . .
H26 H -0.5008 1.2938 0.0689 0.055 Uiso 1 1 calc R . .
C27 C -0.5211(3) 1.1842(3) -0.0172(3) 0.0413(16) Uani 1 1 d . . .
H27 H -0.5716 1.1949 -0.0437 0.050 Uiso 1 1 calc R . .
C28 C -0.5321(4) 1.0433(3) -0.1183(3) 0.0413(16) Uani 1 1 d U . .
H28 H -0.5816 1.0518 -0.1475 0.050 Uiso 1 1 calc R . .
C29 C -0.5023(4) 0.9739(3) -0.1429(3) 0.0418(18) Uani 1 1 d . . .
H29 H -0.5313 0.9323 -0.1891 0.050 Uiso 1 1 calc R . .
C30 C -0.3928(3) 0.8834(3) -0.1247(3) 0.0360(16) Uani 1 1 d . . .
H30 H -0.4193 0.8406 -0.1710 0.043 Uiso 1 1 calc R . .
C31 C -0.3219(4) 0.8726(3) -0.0798(3) 0.0345(16) Uani 1 1 d . . .
H31 H -0.2994 0.8221 -0.0943 0.041 Uiso 1 1 calc R . .
C32 C -0.2841(3) 0.9381(2) -0.0126(3) 0.0309(14) Uani 1 1 d . . .
H32 H -0.2354 0.9300 0.0177 0.037 Uiso 1 1 calc R . .
C33 C -0.3836(3) 1.0180(2) -0.0342(2) 0.0244(13) Uani 1 1 d . . .
C34 C -0.4245(4) 0.9581(3) -0.1006(3) 0.0331(15) Uani 1 1 d . . .
C35 C -0.4916(3) 1.1089(3) -0.0471(3) 0.0304(14) Uani 1 1 d . . .
C36 C -0.4174(3) 1.0945(2) -0.0074(3) 0.0280(14) Uani 1 1 d . . .
C37 C 0.0806(4) 1.1014(5) 0.4154(3) 0.065(2) Uani 1 1 d . . .
H37 H 0.0797 1.1583 0.4370 0.078 Uiso 1 1 calc R . .
C38 C 0.0568(4) 1.0538(4) 0.3355(3) 0.061(2) Uani 1 1 d . . .
H38 H 0.0391 1.0794 0.3028 0.073 Uiso 1 1 calc R . .
C39 C 0.0598(4) 0.9719(4) 0.3068(3) 0.051(2) Uani 1 1 d . . .
H39 H 0.0440 0.9406 0.2543 0.061 Uiso 1 1 calc R . .
C40 C 0.0893(4) 0.8503(4) 0.3266(4) 0.060(2) Uani 1 1 d . . .
H40 H 0.0746 0.8176 0.2742 0.072 Uiso 1 1 calc R . .
C41 C 0.1134(4) 0.8147(4) 0.3735(4) 0.062(2) Uani 1 1 d . . .
H41 H 0.1201 0.7588 0.3535 0.075 Uiso 1 1 calc R . .
C42 C 0.1514(5) 0.8258(4) 0.5037(4) 0.073(2) Uani 1 1 d . . .
H42 H 0.1554 0.7694 0.4862 0.087 Uiso 1 1 calc R . .
C43 C 0.1680(4) 0.8738(4) 0.5800(4) 0.069(2) Uani 1 1 d . . .
H43 H 0.1821 0.8514 0.6160 0.083 Uiso 1 1 calc R . .
C44 C 0.1631(4) 0.9580(4) 0.6025(3) 0.054(2) Uani 1 1 d . . .
H44 H 0.1746 0.9915 0.6549 0.065 Uiso 1 1 calc R . .
C45 C 0.1284(4) 0.9436(3) 0.4817(3) 0.0444(18) Uani 1 1 d . . .
C46 C 0.1289(4) 0.8600(4) 0.4527(3) 0.054(2) Uani 1 1 d . . .
C47 C 0.0847(3) 0.9364(4) 0.3525(3) 0.052(2) Uani 1 1 d . . .
C48 C 0.1053(4) 0.9805(3) 0.4310(3) 0.0426(18) Uani 1 1 d . . .
C49 C 0.2545(4) 0.4263(3) 0.0534(4) 0.055(2) Uani 1 1 d . . .
H49 H 0.2138 0.3785 0.0503 0.066 Uiso 1 1 calc R . .
C50 C 0.2189(4) 0.4782(3) 0.0301(3) 0.0540(18) Uani 1 1 d U . .
H50 H 0.1538 0.4686 0.0125 0.065 Uiso 1 1 calc R . .
C51 C 0.2779(4) 0.5466(3) 0.0318(3) 0.0546(18) Uani 1 1 d . . .
H51 H 0.2543 0.5842 0.0145 0.066 Uiso 1 1 calc R . .
C52 C 0.4426(4) 0.6308(3) 0.0658(3) 0.0498(19) Uani 1 1 d . . .
H52 H 0.4226 0.6707 0.0499 0.060 Uiso 1 1 calc R . .
C53 C 0.5325(5) 0.6400(3) 0.0936(3) 0.052(2) Uani 1 1 d . . .
H53 H 0.5752 0.6864 0.0960 0.063 Uiso 1 1 calc R . .
C54 C 0.6610(4) 0.5928(4) 0.1496(4) 0.071(3) Uani 1 1 d . . .
H54 H 0.7055 0.6401 0.1570 0.085 Uiso 1 1 calc R . .
C55 C 0.6866(5) 0.5281(4) 0.1685(4) 0.082(3) Uani 1 1 d . . .
H55 H 0.7492 0.5309 0.1888 0.099 Uiso 1 1 calc R . .
C56 C 0.6173(5) 0.4602(4) 0.1564(4) 0.081(3) Uani 1 1 d . . .
H56 H 0.6364 0.4171 0.1679 0.098 Uiso 1 1 calc R . .
C57 C 0.5009(4) 0.5122(3) 0.1134(3) 0.0407(17) Uani 1 1 d . . .
C58 C 0.5668(4) 0.5835(3) 0.1194(3) 0.0390(17) Uani 1 1 d . . .
C59 C 0.3755(3) 0.5599(3) 0.0600(3) 0.0371(16) Uani 1 1 d . . .
C60 C 0.4050(3) 0.5037(3) 0.0834(3) 0.0332(16) Uani 1 1 d . . .
C61 C -0.3598(4) 1.1075(4) 0.5990(3) 0.053(2) Uani 1 1 d . . .
H61 H -0.3471 1.1251 0.6523 0.064 Uiso 1 1 calc R . .
C62 C -0.3723(4) 1.1654(4) 0.5700(4) 0.068(3) Uani 1 1 d . . .
H62 H -0.3686 1.2209 0.6028 0.081 Uiso 1 1 calc R . .
C63 C -0.3900(5) 1.1423(4) 0.4940(4) 0.063(2) Uani 1 1 d . . .
H63 H -0.3989 1.1814 0.4731 0.076 Uiso 1 1 calc R . .
C64 C -0.4141(4) 1.0297(4) 0.3658(3) 0.0508(19) Uani 1 1 d . . .
H64 H -0.4223 1.0669 0.3424 0.061 Uiso 1 1 calc R . .
C65 C -0.4206(3) 0.9479(3) 0.3216(3) 0.0415(18) Uani 1 1 d . . .
H65 H -0.4316 0.9290 0.2681 0.050 Uiso 1 1 calc R . .
C66 C -0.4211(3) 0.8104(4) 0.3157(3) 0.0457(19) Uani 1 1 d . . .
H66 H -0.4340 0.7894 0.2622 0.055 Uiso 1 1 calc R . .
C67 C -0.4130(4) 0.7574(4) 0.3513(3) 0.061(2) Uani 1 1 d . . .
H67 H -0.4214 0.7002 0.3230 0.073 Uiso 1 1 calc R . .
C68 C -0.3928(4) 0.7884(4) 0.4277(4) 0.065(2) Uani 1 1 d . . .
H68 H -0.3862 0.7527 0.4530 0.078 Uiso 1 1 calc R . .
C69 C -0.3907(3) 0.9246(3) 0.4333(3) 0.0397(15) Uani 1 1 d U . .
C70 C -0.4107(3) 0.8935(3) 0.3562(3) 0.0437(19) Uani 1 1 d . . .
C71 C -0.3951(4) 1.0594(4) 0.4466(3) 0.052(2) Uani 1 1 d . . .
C72 C -0.3812(4) 1.0084(3) 0.4799(3) 0.0429(18) Uani 1 1 d . . .
O001 O 0.2344(16) 0.4536(12) 0.4817(12) 0.0485(12) Uiso 0.172(6) 1 d P . .
O002 O 0.3230(3) 0.4757(2) 0.4859(3) 0.0485(12) Uiso 0.828(6) 1 d P . .
O003 O 0.2444(2) 0.53831(18) 0.54585(18) 0.0319(9) Uiso 0.966(7) 1 d P . .
O004 O 0.3442(4) 0.3287(3) 0.1458(3) 0.0839(15) Uiso 1 1 d . . .
O005 O 0.1977(4) 0.6444(3) -0.1772(3) 0.0871(18) Uiso 0.927(9) 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'
Sm Sm -0.1638 3.4418 '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
O4 Sm1 O3 80.25(11) . . ?
O4 Sm1 O2 81.06(10) . . ?
O3 Sm1 O2 72.37(10) . . ?
O4 Sm1 O1 71.56(11) . . ?
O3 Sm1 O1 140.75(9) . . ?
O2 Sm1 O1 76.66(9) . . ?
O4 Sm1 O5 140.22(11) . . ?
O3 Sm1 O5 139.48(11) . . ?
O2 Sm1 O5 108.87(12) . . ?
O1 Sm1 O5 73.59(11) . . ?
O4 Sm1 O6 119.87(11) . . ?
O3 Sm1 O6 79.39(10) . . ?
O2 Sm1 O6 141.33(10) . . ?
O1 Sm1 O6 138.51(10) . . ?
O5 Sm1 O6 76.69(11) . . ?
O4 Sm1 O7 75.84(11) . . ?
O3 Sm1 O7 125.08(11) . . ?
O2 Sm1 O7 147.07(9) . . ?
O1 Sm1 O7 73.97(9) . . ?
O5 Sm1 O7 76.64(12) . . ?
O6 Sm1 O7 71.46(10) . . ?
O4 Sm1 O8 147.23(10) . . ?
O3 Sm1 O8 72.38(11) . . ?
O2 Sm1 O8 73.83(9) . . ?
O1 Sm1 O8 120.94(10) . . ?
O5 Sm1 O8 69.53(11) . . ?
O6 Sm1 O8 72.76(10) . . ?
O7 Sm1 O8 135.16(10) . . ?
O9 S1 O10 118.7(2) . . ?
O9 S1 C1 109.7(2) . . ?
O10 S1 C1 107.05(18) . . ?
O9 S1 C2 110.50(18) . . ?
O10 S1 C2 105.11(18) . . ?
C1 S1 C2 104.8(2) . . ?
O12 S2 O11 115.13(18) . . ?
O12 S2 C7 106.2(2) . . ?
O11 S2 C7 110.57(19) . . ?
O12 S2 C6 107.25(19) . . ?
O11 S2 C6 107.9(2) . . ?
C7 S2 C6 109.7(2) . . ?
O14 S3 O13 120.2(2) . . ?
O14 S3 C12 106.9(2) . . ?
O13 S3 C12 106.7(2) . . ?
O14 S3 C11 112.2(3) . . ?
O13 S3 C11 105.6(2) . . ?
C12 S3 C11 103.85(19) . . ?
O15 S4 O16 116.84(19) . . ?
O15 S4 C16 105.95(18) . . ?
O16 S4 C16 106.9(2) . . ?
O15 S4 C17 108.1(2) . . ?
O16 S4 C17 106.91(18) . . ?
C16 S4 C17 112.3(2) . . ?
O19A S5 O17A 122.8(7) . . ?
O19A S5 O19B 33.8(7) . . ?
O17A S5 O19B 144.9(5) . . ?
O19A S5 O18B 130.7(6) . . ?
O17A S5 O18B 58.2(6) . . ?
O19B S5 O18B 112.4(4) . . ?
O19A S5 O17B 82.2(7) . . ?
O17A S5 O17B 54.3(6) . . ?
O19B S5 O17B 116.0(4) . . ?
O18B S5 O17B 111.8(4) . . ?
O19A S5 O18A 101.1(8) . . ?
O17A S5 O18A 96.3(8) . . ?
O19B S5 O18A 73.9(6) . . ?
O18B S5 O18A 40.1(6) . . ?
O17B S5 O18A 143.2(5) . . ?
O19A S5 C19 114.8(5) . . ?
O17A S5 C19 110.4(5) . . ?
O19B S5 C19 104.7(3) . . ?
O18B S5 C19 107.5(3) . . ?
O17B S5 C19 103.4(3) . . ?
O18A S5 C19 108.0(4) . . ?
O21 S6 O20 114.9(2) . . ?
O21 S6 O22 110.2(2) . . ?
O20 S6 O22 113.2(2) . . ?
O21 S6 C4 105.2(2) . . ?
O20 S6 C4 104.9(2) . . ?
O22 S6 C4 107.7(2) . . ?
O23 S7 O24 112.2(3) . . ?
O23 S7 O25 112.1(2) . . ?
O24 S7 O25 113.0(2) . . ?
O23 S7 C9 105.9(2) . . ?
O24 S7 C9 107.8(2) . . ?
O25 S7 C9 105.3(3) . . ?
O28A S8 O26B 71.4(5) . . ?
O28A S8 O27A 116.4(5) . . ?
O26B S8 O27A 137.2(5) . . ?
O28A S8 O27B 136.8(6) . . ?
O26B S8 O27B 119.9(5) . . ?
O27A S8 O27B 25.8(5) . . ?
O28A S8 O28B 36.5(5) . . ?
O26B S8 O28B 107.8(5) . . ?
O27A S8 O28B 89.7(5) . . ?
O27B S8 O28B 115.4(5) . . ?
O28A S8 O26A 107.6(5) . . ?
O26B S8 O26A 38.4(4) . . ?
O27A S8 O26A 108.0(5) . . ?
O27B S8 O26A 84.7(4) . . ?
O28B S8 O26A 143.0(4) . . ?
O28A S8 C14 113.1(4) . . ?
O26B S8 C14 108.4(4) . . ?
O27A S8 C14 106.1(4) . . ?
O27B S8 C14 102.7(4) . . ?
O28B S8 C14 100.6(4) . . ?
O26A S8 C14 104.9(4) . . ?
C36 N1 C25 123.9(4) . . ?
C32 N2 C33 114.4(3) . . ?
C48 N3 C37 125.2(5) . . ?
C44 N4 C45 117.9(5) . . ?
C49 N5 C60 119.8(5) . . ?
C56 N6 C57 117.8(5) . . ?
C61 N7 C72 114.9(6) . . ?
C68 N8 C69 121.8(5) . . ?
C21 O1 Sm1 133.9(3) . . ?
C22 O2 Sm1 153.3(3) . . ?
C23 O3 Sm1 127.9(2) . . ?
C24 O4 Sm1 150.1(3) . . ?
C20 C1 C21 122.7(4) . . ?
C20 C1 S1 115.0(3) . . ?
C21 C1 S1 122.1(3) . . ?
C3 C2 C22 124.1(4) . . ?
C3 C2 S1 117.8(3) . . ?
C22 C2 S1 117.7(3) . . ?
C2 C3 C4 118.3(4) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 S6 121.1(3) . . ?
C3 C4 S6 118.4(3) . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C22 120.6(4) . . ?
C5 C6 S2 117.3(3) . . ?
C22 C6 S2 121.3(3) . . ?
C8 C7 C23 122.1(4) . . ?
C8 C7 S2 117.6(3) . . ?
C23 C7 S2 119.9(4) . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.8(5) . . ?
C8 C9 S7 122.6(4) . . ?
C10 C9 S7 117.5(4) . . ?
C11 C10 C9 118.5(5) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C23 126.2(4) . . ?
C10 C11 S3 114.3(4) . . ?
C23 C11 S3 119.5(4) . . ?
C13 C12 C24 125.1(4) . . ?
C13 C12 S3 120.4(4) . . ?
C24 C12 S3 114.4(4) . . ?
C12 C13 C14 120.5(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 118.6(5) . . ?
C13 C14 S8 121.3(4) . . ?
C15 C14 S8 120.1(4) . . ?
C16 C15 C14 118.7(4) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C24 C16 C15 123.1(4) . . ?
C24 C16 S4 120.7(4) . . ?
C15 C16 S4 115.6(3) . . ?
C18 C17 C21 124.1(4) . . ?
C18 C17 S4 114.4(4) . . ?
C21 C17 S4 121.1(3) . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 118.5(4) . . ?
C18 C19 S5 122.4(4) . . ?
C20 C19 S5 119.1(3) . . ?
C1 C20 C19 121.1(4) . . ?
C1 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
O1 C21 C17 124.1(4) . . ?
O1 C21 C1 122.7(4) . . ?
C17 C21 C1 113.2(3) . . ?
O2 C22 C2 123.5(4) . . ?
O2 C22 C6 121.1(4) . . ?
C2 C22 C6 115.2(4) . . ?
O3 C23 C11 124.5(4) . . ?
O3 C23 C7 123.0(4) . . ?
C11 C23 C7 112.4(4) . . ?
O4 C24 C16 123.6(4) . . ?
O4 C24 C12 122.7(4) . . ?
C16 C24 C12 113.7(4) . . ?
N1 C25 C26 117.1(4) . . ?
N1 C25 H25 121.4 . . ?
C26 C25 H25 121.4 . . ?
C27 C26 C25 119.7(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C35 121.4(5) . . ?
C26 C27 H27 119.3 . . ?
C35 C27 H27 119.3 . . ?
C29 C28 C35 121.9(5) . . ?
C29 C28 H28 119.1 . . ?
C35 C28 H28 119.1 . . ?
C28 C29 C34 121.3(4) . . ?
C28 C29 H29 119.3 . . ?
C34 C29 H29 119.3 . . ?
C31 C30 C34 118.7(4) . . ?
C31 C30 H30 120.6 . . ?
C34 C30 H30 120.6 . . ?
C30 C31 C32 118.4(4) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
N2 C32 C31 124.7(5) . . ?
N2 C32 H32 117.7 . . ?
C31 C32 H32 117.7 . . ?
C34 C33 N2 125.1(4) . . ?
C34 C33 C36 119.3(4) . . ?
N2 C33 C36 115.5(3) . . ?
C33 C34 C30 118.6(5) . . ?
C33 C34 C29 118.9(4) . . ?
C30 C34 C29 122.5(4) . . ?
C27 C35 C36 118.3(4) . . ?
C27 C35 C28 124.7(5) . . ?
C36 C35 C28 117.0(4) . . ?
N1 C36 C35 119.6(4) . . ?
N1 C36 C33 118.8(4) . . ?
C35 C36 C33 121.6(4) . . ?
N3 C37 C38 116.0(6) . . ?
N3 C37 H37 122.0 . . ?
C38 C37 H37 122.0 . . ?
C39 C38 C37 120.0(7) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C47 C39 C38 119.9(5) . . ?
C47 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C47 122.7(5) . . ?
C41 C40 H40 118.7 . . ?
C47 C40 H40 118.7 . . ?
C40 C41 C46 120.4(6) . . ?
C40 C41 H41 119.8 . . ?
C46 C41 H41 119.8 . . ?
C43 C42 C46 119.9(7) . . ?
C43 C42 H42 120.1 . . ?
C46 C42 H42 120.1 . . ?
C42 C43 C44 117.5(7) . . ?
C42 C43 H43 121.2 . . ?
C44 C43 H43 121.2 . . ?
N4 C44 C43 124.0(5) . . ?
N4 C44 H44 118.0 . . ?
C43 C44 H44 118.0 . . ?
N4 C45 C46 123.6(6) . . ?
N4 C45 C48 117.8(5) . . ?
C46 C45 C48 118.5(5) . . ?
C42 C46 C45 117.1(5) . . ?
C42 C46 C41 122.8(6) . . ?
C45 C46 C41 120.0(7) . . ?
C39 C47 C48 121.4(6) . . ?
C39 C47 C40 123.1(5) . . ?
C48 C47 C40 115.4(6) . . ?
N3 C48 C47 117.4(6) . . ?
N3 C48 C45 119.8(5) . . ?
C47 C48 C45 122.8(5) . . ?
N5 C49 C50 123.5(5) . . ?
N5 C49 H49 118.3 . . ?
C50 C49 H49 118.3 . . ?
C49 C50 C51 119.0(5) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C50 C51 C59 119.0(6) . . ?
C50 C51 H51 120.5 . . ?
C59 C51 H51 120.5 . . ?
C53 C52 C59 120.2(6) . . ?
C53 C52 H52 119.9 . . ?
C59 C52 H52 119.9 . . ?
C52 C53 C58 122.9(5) . . ?
C52 C53 H53 118.5 . . ?
C58 C53 H53 118.5 . . ?
C58 C54 C55 117.1(5) . . ?
C58 C54 H54 121.4 . . ?
C55 C54 H54 121.4 . . ?
C56 C55 C54 118.4(6) . . ?
C56 C55 H55 120.8 . . ?
C54 C55 H55 120.8 . . ?
N6 C56 C55 126.0(7) . . ?
N6 C56 H56 117.0 . . ?
C55 C56 H56 117.0 . . ?
N6 C57 C60 119.7(4) . . ?
N6 C57 C58 121.6(5) . . ?
C60 C57 C58 118.6(5) . . ?
C54 C58 C53 123.6(5) . . ?
C54 C58 C57 118.9(6) . . ?
C53 C58 C57 117.5(5) . . ?
C60 C59 C51 117.6(5) . . ?
C60 C59 C52 119.2(5) . . ?
C51 C59 C52 123.2(5) . . ?
C59 C60 N5 121.1(4) . . ?
C59 C60 C57 121.7(4) . . ?
N5 C60 C57 117.3(5) . . ?
N7 C61 C62 124.1(6) . . ?
N7 C61 H61 117.9 . . ?
C62 C61 H61 117.9 . . ?
C63 C62 C61 119.4(6) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C62 C63 C71 119.2(7) . . ?
C62 C63 H63 120.4 . . ?
C71 C63 H63 120.4 . . ?
C65 C64 C71 120.9(6) . . ?
C65 C64 H64 119.6 . . ?
C71 C64 H64 119.6 . . ?
C64 C65 C70 119.3(5) . . ?
C64 C65 H65 120.3 . . ?
C70 C65 H65 120.3 . . ?
C67 C66 C70 121.2(5) . . ?
C67 C66 H66 119.4 . . ?
C70 C66 H66 119.4 . . ?
C68 C67 C66 118.7(6) . . ?
C68 C67 H67 120.6 . . ?
C66 C67 H67 120.6 . . ?
N8 C68 C67 120.5(7) . . ?
N8 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C70 C69 N8 117.9(5) . . ?
C70 C69 C72 124.0(6) . . ?
N8 C69 C72 118.1(5) . . ?
C69 C70 C66 119.9(6) . . ?
C69 C70 C65 117.9(5) . . ?
C66 C70 C65 122.2(5) . . ?
C72 C71 C63 117.0(6) . . ?
C72 C71 C64 120.2(5) . . ?
C63 C71 C64 122.8(7) . . ?
C71 C72 N7 125.5(5) . . ?
C71 C72 C69 117.5(5) . . ?
N7 C72 C69 116.8(6) . . ?
O002 O001 O003 80.6(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
Sm1 O4 2.325(3) . ?
Sm1 O3 2.337(3) . ?
Sm1 O2 2.345(3) . ?
Sm1 O1 2.354(3) . ?
Sm1 O5 2.435(4) . ?
Sm1 O6 2.472(3) . ?
Sm1 O7 2.506(3) . ?
Sm1 O8 2.533(3) . ?
S1 O9 1.424(3) . ?
S1 O10 1.446(3) . ?
S1 C1 1.764(5) . ?
S1 C2 1.780(4) . ?
S2 O12 1.437(3) . ?
S2 O11 1.444(3) . ?
S2 C7 1.759(5) . ?
S2 C6 1.765(4) . ?
S3 O14 1.404(5) . ?
S3 O13 1.438(4) . ?
S3 C12 1.783(4) . ?
S3 C11 1.803(4) . ?
S4 O15 1.424(3) . ?
S4 O16 1.445(3) . ?
S4 C16 1.791(5) . ?
S4 C17 1.793(5) . ?
S5 O19A 1.306(13) . ?
S5 O17A 1.379(13) . ?
S5 O19B 1.426(8) . ?
S5 O18B 1.428(8) . ?
S5 O17B 1.454(8) . ?
S5 O18A 1.521(14) . ?
S5 C19 1.770(4) . ?
S6 O21 1.444(3) . ?
S6 O20 1.458(4) . ?
S6 O22 1.470(4) . ?
S6 C4 1.796(4) . ?
S7 O23 1.437(4) . ?
S7 O24 1.445(5) . ?
S7 O25 1.466(4) . ?
S7 C9 1.764(6) . ?
S8 O28A 1.334(8) . ?
S8 O26B 1.381(8) . ?
S8 O27A 1.425(8) . ?
S8 O27B 1.480(8) . ?
S8 O28B 1.522(9) . ?
S8 O26A 1.558(9) . ?
S8 C14 1.754(5) . ?
N1 C36 1.346(5) . ?
N1 C25 1.350(6) . ?
N2 C32 1.337(6) . ?
N2 C33 1.382(6) . ?
N3 C48 1.333(7) . ?
N3 C37 1.335(9) . ?
N4 C44 1.278(9) . ?
N4 C45 1.357(6) . ?
N5 C49 1.323(7) . ?
N5 C60 1.364(6) . ?
N6 C56 1.298(8) . ?
N6 C57 1.373(8) . ?
N7 C61 1.313(7) . ?
N7 C72 1.395(7) . ?
N8 C68 1.357(8) . ?
N8 C69 1.392(9) . ?
O1 C21 1.252(4) . ?
O2 C22 1.294(5) . ?
O3 C23 1.263(6) . ?
O4 C24 1.276(6) . ?
C1 C20 1.372(5) . ?
C1 C21 1.452(6) . ?
C2 C3 1.373(6) . ?
C2 C22 1.403(6) . ?
C3 C4 1.412(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.357(6) . ?
C5 C6 1.386(6) . ?
C5 H5 0.9500 . ?
C6 C22 1.445(6) . ?
C7 C8 1.384(7) . ?
C7 C23 1.481(6) . ?
C8 C9 1.374(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(6) . ?
C10 C11 1.356(7) . ?
C10 H10 0.9500 . ?
C11 C23 1.411(7) . ?
C12 C13 1.333(7) . ?
C12 C24 1.435(7) . ?
C13 C14 1.399(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.428(7) . ?
C15 C16 1.412(7) . ?
C15 H15 0.9500 . ?
C16 C24 1.408(6) . ?
C17 C18 1.385(5) . ?
C17 C21 1.427(7) . ?
C18 C19 1.397(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.406(7) . ?
C20 H20 0.9500 . ?
C25 C26 1.428(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.356(6) . ?
C26 H26 0.9500 . ?
C27 C35 1.388(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.295(8) . ?
C28 C35 1.458(6) . ?
C28 H28 0.9500 . ?
C29 C34 1.473(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(8) . ?
C30 C34 1.391(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.402(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.363(5) . ?
C33 C36 1.434(6) . ?
C35 C36 1.391(7) . ?
C37 C38 1.445(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.369(9) . ?
C38 H38 0.9500 . ?
C39 C47 1.327(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.344(11) . ?
C40 C47 1.447(9) . ?
C40 H40 0.9500 . ?
C41 C46 1.417(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(8) . ?
C42 C46 1.385(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.419(10) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.392(8) . ?
C45 C48 1.419(9) . ?
C47 C48 1.407(7) . ?
C49 C50 1.325(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(8) . ?
C50 H50 0.9500 . ?
C51 C59 1.435(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.339(9) . ?
C52 C59 1.453(7) . ?
C52 H52 0.9500 . ?
C53 C58 1.419(9) . ?
C53 H53 0.9500 . ?
C54 C58 1.410(8) . ?
C54 C55 1.429(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.403(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C60 1.434(7) . ?
C57 C58 1.448(7) . ?
C59 C60 1.357(8) . ?
C61 C62 1.379(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.358(9) . ?
C62 H62 0.9500 . ?
C63 C71 1.411(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.379(7) . ?
C64 C71 1.437(8) . ?
C64 H64 0.9500 . ?
C65 C70 1.392(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.379(10) . ?
C66 C70 1.381(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.358(9) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.371(7) . ?
C69 C72 1.416(7) . ?
C71 C72 1.330(10) . ?
O001 O002 1.27(2) . ?
O001 O003 1.537(18) . ?
